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 1fmc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNSDNLRLD GKCAIITGAG AGIGKEIAIT FATAGASVVV SDINADAANH DATA SEQUENCE VVDEIQQLGG QAFACRCDIT SEQELSALAD FAISKLGKVD ILVNNAGGGG DATA SEQUENCE PKPFDMPMAD FRRAYELNVF SFFHLSQLVA PEMEKNGGGV ILTITSMAAE DATA SEQUENCE NKNINMTSYA SSKAAASHLV RNMAFDLGEK NIRVNGIAPG AILTDALKSV DATA SEQUENCE ITPEIEQKML QHTPIRRLGQ PQDIANAALF LCSPAASWVS GQILTVSGGG DATA SEQUENCE VQELN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 F N 3.643 123.600 119.950 0.010 0.000 2.578 2 F HA 0.342 4.870 4.527 0.002 0.000 0.376 2 F C -0.259 175.547 175.800 0.011 0.000 1.085 2 F CA 0.763 58.771 58.000 0.014 0.000 1.260 2 F CB 0.281 39.288 39.000 0.012 0.000 1.095 2 F HN 0.568 nan 8.300 nan 0.000 0.573 3 N N 3.160 121.393 118.700 -0.778 0.000 2.640 3 N HA 0.090 4.831 4.740 0.002 0.000 0.262 3 N C 0.337 175.371 175.510 -0.793 0.000 1.174 3 N CA 0.173 52.856 53.050 -0.612 0.000 0.791 3 N CB 0.992 39.314 38.487 -0.275 0.000 1.279 3 N HN 0.554 nan 8.380 nan 0.000 0.535 4 S N 1.388 116.537 115.700 -0.918 0.000 2.423 4 S HA -0.185 4.286 4.470 0.002 0.000 0.238 4 S C 1.000 175.457 174.600 -0.239 0.000 1.028 4 S CA 1.169 59.065 58.200 -0.507 0.000 1.000 4 S CB -0.070 63.039 63.200 -0.153 0.000 0.797 4 S HN 0.518 nan 8.310 nan 0.000 0.487 5 D N 2.093 122.368 120.400 -0.208 0.000 2.178 5 D HA -0.041 4.601 4.640 0.002 0.000 0.202 5 D C 1.536 177.763 176.300 -0.122 0.000 0.974 5 D CA 0.991 54.913 54.000 -0.129 0.000 0.841 5 D CB -0.620 40.117 40.800 -0.105 0.000 0.953 5 D HN 0.648 nan 8.370 nan 0.000 0.478 6 N N 0.124 118.735 118.700 -0.149 0.000 2.520 6 N HA -0.022 4.719 4.740 0.002 0.000 0.185 6 N C 1.380 176.836 175.510 -0.089 0.000 1.068 6 N CA 0.110 53.092 53.050 -0.113 0.000 0.911 6 N CB 0.149 38.572 38.487 -0.106 0.000 0.961 6 N HN 0.139 nan 8.380 nan 0.000 0.446 7 L N -0.095 121.080 121.223 -0.080 0.000 2.607 7 L HA 0.184 4.525 4.340 0.002 0.000 0.228 7 L C 0.603 177.446 176.870 -0.046 0.000 1.123 7 L CA 0.099 54.926 54.840 -0.022 0.000 0.890 7 L CB 0.123 42.208 42.059 0.044 0.000 1.103 7 L HN 0.036 nan 8.230 nan 0.000 0.468 8 R N -0.149 120.306 120.500 -0.075 0.000 2.758 8 R HA 0.410 4.752 4.340 0.002 0.000 0.265 8 R C -0.414 175.814 176.300 -0.121 0.000 1.016 8 R CA -0.907 55.142 56.100 -0.084 0.000 1.040 8 R CB 1.686 31.948 30.300 -0.062 0.000 1.152 8 R HN -0.122 nan 8.270 nan 0.000 0.503 9 L N 1.754 122.894 121.223 -0.138 0.000 3.062 9 L HA 0.184 4.525 4.340 0.002 0.000 0.255 9 L C -0.702 176.111 176.870 -0.094 0.000 1.274 9 L CA 0.105 54.850 54.840 -0.160 0.000 1.047 9 L CB -0.356 41.542 42.059 -0.270 0.000 1.402 9 L HN 0.453 nan 8.230 nan 0.000 0.550 10 D N 1.254 121.613 120.400 -0.069 0.000 2.451 10 D HA 0.214 4.855 4.640 0.002 0.000 0.254 10 D C 1.336 177.615 176.300 -0.035 0.000 1.204 10 D CA 1.180 55.153 54.000 -0.044 0.000 0.896 10 D CB 0.849 41.626 40.800 -0.039 0.000 1.136 10 D HN 0.480 nan 8.370 nan 0.000 0.499 11 G N 2.279 111.066 108.800 -0.020 0.000 2.148 11 G HA2 -0.259 3.702 3.960 0.002 0.000 0.254 11 G HA3 -0.259 3.702 3.960 0.002 0.000 0.254 11 G C 0.320 175.214 174.900 -0.010 0.000 0.981 11 G CA 0.018 45.111 45.100 -0.011 0.000 0.670 11 G HN 0.398 nan 8.290 nan 0.000 0.528 12 K N -0.395 119.995 120.400 -0.016 0.000 2.098 12 K HA 0.639 4.960 4.320 0.002 0.000 0.258 12 K C -0.010 176.603 176.600 0.023 0.000 0.973 12 K CA -0.463 55.818 56.287 -0.011 0.000 0.898 12 K CB 1.660 34.135 32.500 -0.043 0.000 1.057 12 K HN 0.180 nan 8.250 nan 0.000 0.447 13 C N 1.545 120.866 119.300 0.035 0.000 2.345 13 C HA 0.732 5.193 4.460 0.002 0.000 0.323 13 C C 0.133 175.174 174.990 0.084 0.000 1.276 13 C CA -0.815 58.241 59.018 0.063 0.000 1.543 13 C CB 0.563 28.326 27.740 0.038 0.000 2.211 13 C HN 0.786 nan 8.230 nan 0.000 0.493 14 A N 3.845 126.743 122.820 0.129 0.000 2.365 14 A HA 0.910 5.231 4.320 0.002 0.000 0.318 14 A C -0.859 176.808 177.584 0.138 0.000 1.091 14 A CA -0.446 51.686 52.037 0.158 0.000 0.763 14 A CB 0.718 19.887 19.000 0.281 0.000 1.248 14 A HN 0.824 nan 8.150 nan 0.000 0.442 15 I N 1.957 122.593 120.570 0.110 0.000 2.412 15 I HA 0.449 4.620 4.170 0.002 0.000 0.296 15 I C -0.873 175.278 176.117 0.058 0.000 0.987 15 I CA -0.378 60.977 61.300 0.092 0.000 1.180 15 I CB 1.599 39.645 38.000 0.077 0.000 1.340 15 I HN 0.474 nan 8.210 nan 0.000 0.455 16 I N 4.857 125.448 120.570 0.036 0.000 2.468 16 I HA 0.231 4.402 4.170 0.002 0.000 0.285 16 I C 0.132 176.244 176.117 -0.009 0.000 1.039 16 I CA -0.534 60.754 61.300 -0.019 0.000 1.074 16 I CB 2.196 40.150 38.000 -0.077 0.000 1.228 16 I HN 0.550 nan 8.210 nan 0.000 0.436 17 T N 1.182 115.728 114.554 -0.012 0.000 2.913 17 T HA 0.505 4.856 4.350 0.002 0.000 0.287 17 T C 1.072 175.760 174.700 -0.020 0.000 1.008 17 T CA 0.095 62.192 62.100 -0.005 0.000 1.067 17 T CB 1.581 70.457 68.868 0.012 0.000 0.996 17 T HN 1.074 nan 8.240 nan 0.000 0.513 18 G N 0.889 109.681 108.800 -0.013 0.000 2.305 18 G HA2 -0.071 3.890 3.960 0.002 0.000 0.287 18 G HA3 -0.071 3.890 3.960 0.002 0.000 0.287 18 G C 0.663 175.548 174.900 -0.026 0.000 1.036 18 G CA 0.071 45.161 45.100 -0.017 0.000 0.887 18 G HN 1.560 nan 8.290 nan 0.000 0.505 19 A N -0.488 122.316 122.820 -0.026 0.000 2.337 19 A HA 0.607 4.928 4.320 0.002 0.000 0.227 19 A C 2.209 179.778 177.584 -0.024 0.000 1.259 19 A CA 1.454 53.471 52.037 -0.035 0.000 0.870 19 A CB -0.031 18.945 19.000 -0.040 0.000 0.927 19 A HN 1.365 nan 8.150 nan 0.000 0.497 20 G N -1.055 107.737 108.800 -0.012 0.000 2.572 20 G HA2 0.409 4.370 3.960 0.002 0.000 0.216 20 G HA3 0.409 4.370 3.960 0.002 0.000 0.216 20 G C 0.513 175.416 174.900 0.005 0.000 1.133 20 G CA 1.032 46.132 45.100 0.001 0.000 0.791 20 G HN 1.034 nan 8.290 nan 0.000 0.538 21 A N -2.708 120.109 122.820 -0.006 0.000 2.536 21 A HA 0.746 5.067 4.320 0.002 0.000 0.293 21 A C 0.880 178.456 177.584 -0.015 0.000 1.119 21 A CA 0.260 52.294 52.037 -0.003 0.000 0.654 21 A CB 0.085 19.087 19.000 0.003 0.000 1.291 21 A HN 1.769 nan 8.150 nan 0.000 0.439 22 G N -0.343 108.450 108.800 -0.012 0.000 2.634 22 G HA2 -0.280 3.681 3.960 0.002 0.000 0.309 22 G HA3 -0.280 3.681 3.960 0.002 0.000 0.309 22 G C 1.061 175.946 174.900 -0.025 0.000 1.265 22 G CA 1.019 46.109 45.100 -0.016 0.000 0.998 22 G HN 1.356 nan 8.290 nan 0.000 0.551 23 I N 1.647 122.199 120.570 -0.030 0.000 2.179 23 I HA -0.040 4.131 4.170 0.002 0.000 0.242 23 I C 3.142 179.220 176.117 -0.065 0.000 1.088 23 I CA 1.884 63.159 61.300 -0.041 0.000 1.357 23 I CB -0.787 37.190 38.000 -0.039 0.000 1.051 23 I HN 0.620 nan 8.210 nan 0.000 0.409 24 G N 0.876 109.636 108.800 -0.067 0.000 2.440 24 G HA2 -0.311 3.650 3.960 0.002 0.000 0.218 24 G HA3 -0.311 3.650 3.960 0.002 0.000 0.218 24 G C 1.682 176.528 174.900 -0.090 0.000 1.154 24 G CA 1.016 46.063 45.100 -0.089 0.000 0.767 24 G HN 0.342 nan 8.290 nan 0.000 0.552 25 K N 0.258 120.623 120.400 -0.059 0.000 2.032 25 K HA -0.168 4.153 4.320 0.002 0.000 0.209 25 K C 2.341 178.906 176.600 -0.057 0.000 1.048 25 K CA 1.801 58.057 56.287 -0.052 0.000 0.927 25 K CB -0.175 32.304 32.500 -0.034 0.000 0.712 25 K HN 0.236 nan 8.250 nan 0.000 0.441 26 E N 0.860 121.029 120.200 -0.052 0.000 2.150 26 E HA -0.091 4.261 4.350 0.002 0.000 0.193 26 E C 1.780 178.345 176.600 -0.058 0.000 0.985 26 E CA 1.072 57.449 56.400 -0.039 0.000 0.814 26 E CB -0.098 29.588 29.700 -0.023 0.000 0.752 26 E HN 0.451 nan 8.360 nan 0.000 0.466 27 I N -0.016 120.477 120.570 -0.128 0.000 2.252 27 I HA -0.236 3.935 4.170 0.002 0.000 0.245 27 I C 2.289 178.230 176.117 -0.294 0.000 1.102 27 I CA 0.942 62.078 61.300 -0.274 0.000 1.385 27 I CB -0.354 37.391 38.000 -0.426 0.000 1.064 27 I HN 0.160 nan 8.210 nan 0.000 0.414 28 A N 1.196 123.902 122.820 -0.190 0.000 1.865 28 A HA -0.207 4.114 4.320 0.002 0.000 0.217 28 A C 2.281 179.870 177.584 0.009 0.000 1.191 28 A CA 1.701 53.686 52.037 -0.087 0.000 0.623 28 A CB -0.926 18.038 19.000 -0.059 0.000 0.826 28 A HN 0.379 nan 8.150 nan 0.000 0.444 29 I N -0.543 120.024 120.570 -0.004 0.000 2.286 29 I HA -0.217 3.954 4.170 0.002 0.000 0.248 29 I C 2.521 178.680 176.117 0.070 0.000 1.115 29 I CA 1.730 63.041 61.300 0.018 0.000 1.392 29 I CB -0.539 37.457 38.000 -0.007 0.000 1.065 29 I HN 0.262 nan 8.210 nan 0.000 0.418 30 T N 0.575 115.191 114.554 0.102 0.000 2.821 30 T HA -0.095 4.256 4.350 0.002 0.000 0.267 30 T C 1.659 176.525 174.700 0.278 0.000 1.046 30 T CA 1.213 63.414 62.100 0.168 0.000 1.139 30 T CB -0.227 68.751 68.868 0.184 0.000 0.871 30 T HN 0.081 nan 8.240 nan 0.000 0.454 31 F N 1.802 121.758 119.950 0.010 0.000 2.146 31 F HA 0.140 4.668 4.527 0.002 0.000 0.298 31 F C 2.638 178.443 175.800 0.008 0.000 1.096 31 F CA 0.151 58.158 58.000 0.012 0.000 1.275 31 F CB -1.254 37.755 39.000 0.015 0.000 1.008 31 F HN 0.132 nan 8.300 nan 0.000 0.480 32 A N -0.213 122.728 122.820 0.201 0.000 1.902 32 A HA -0.199 4.122 4.320 0.002 0.000 0.217 32 A C 2.178 179.796 177.584 0.058 0.000 1.181 32 A CA 2.349 54.444 52.037 0.097 0.000 0.623 32 A CB -1.443 17.591 19.000 0.057 0.000 0.818 32 A HN 0.415 nan 8.150 nan 0.000 0.443 33 T N -3.024 111.566 114.554 0.061 0.000 3.118 33 T HA 0.345 4.696 4.350 0.002 0.000 0.260 33 T C 1.341 176.059 174.700 0.030 0.000 1.139 33 T CA 1.031 63.154 62.100 0.037 0.000 1.085 33 T CB -0.066 68.823 68.868 0.034 0.000 0.934 33 T HN 0.517 nan 8.240 nan 0.000 0.518 34 A N 0.366 123.203 122.820 0.030 0.000 2.308 34 A HA 0.684 5.005 4.320 0.002 0.000 0.217 34 A C 1.850 179.414 177.584 -0.032 0.000 1.216 34 A CA 0.286 52.318 52.037 -0.009 0.000 0.864 34 A CB -0.629 18.344 19.000 -0.046 0.000 0.902 34 A HN 1.158 nan 8.150 nan 0.000 0.499 35 G N -2.244 106.548 108.800 -0.012 0.000 2.192 35 G HA2 0.188 4.149 3.960 0.002 0.000 0.193 35 G HA3 0.188 4.149 3.960 0.002 0.000 0.193 35 G C 0.332 175.226 174.900 -0.010 0.000 0.999 35 G CA 0.024 45.115 45.100 -0.016 0.000 0.659 35 G HN 1.452 nan 8.290 nan 0.000 0.503 36 A N 0.160 122.981 122.820 0.002 0.000 2.293 36 A HA 0.834 5.155 4.320 0.002 0.000 0.302 36 A C 0.521 178.148 177.584 0.071 0.000 1.119 36 A CA 0.433 52.489 52.037 0.030 0.000 0.823 36 A CB 1.000 20.021 19.000 0.035 0.000 1.097 36 A HN 0.905 nan 8.150 nan 0.000 0.491 37 S N 0.025 115.778 115.700 0.089 0.000 2.499 37 S HA 0.547 5.018 4.470 0.002 0.000 0.279 37 S C -0.388 174.314 174.600 0.170 0.000 1.219 37 S CA -0.423 57.854 58.200 0.129 0.000 1.062 37 S CB 1.025 64.326 63.200 0.167 0.000 0.978 37 S HN 0.570 nan 8.310 nan 0.000 0.489 38 V N 3.394 123.416 119.914 0.180 0.000 2.735 38 V HA 0.442 4.563 4.120 0.002 0.000 0.310 38 V C -0.504 175.744 176.094 0.257 0.000 1.061 38 V CA -0.780 61.634 62.300 0.191 0.000 0.913 38 V CB 2.153 34.057 31.823 0.135 0.000 1.005 38 V HN 0.623 nan 8.190 nan 0.000 0.428 39 V N 4.755 124.817 119.914 0.247 0.000 2.333 39 V HA 0.311 4.432 4.120 0.002 0.000 0.274 39 V C -0.058 176.142 176.094 0.177 0.000 1.028 39 V CA -0.451 62.029 62.300 0.299 0.000 0.851 39 V CB 1.676 33.679 31.823 0.300 0.000 1.000 39 V HN 0.624 nan 8.190 nan 0.000 0.456 40 V N 5.053 125.057 119.914 0.151 0.000 2.353 40 V HA 0.312 4.433 4.120 0.002 0.000 0.264 40 V C 0.501 176.622 176.094 0.044 0.000 1.049 40 V CA 0.236 62.577 62.300 0.068 0.000 0.896 40 V CB 1.297 33.145 31.823 0.042 0.000 1.025 40 V HN 0.841 nan 8.190 nan 0.000 0.475 41 S N 4.284 119.997 115.700 0.022 0.000 2.509 41 S HA 0.649 5.120 4.470 0.002 0.000 0.297 41 S C -0.957 173.636 174.600 -0.012 0.000 1.118 41 S CA -0.509 57.687 58.200 -0.007 0.000 1.074 41 S CB 1.216 64.416 63.200 -0.000 0.000 1.038 41 S HN 0.904 nan 8.310 nan 0.000 0.498 42 D N 2.171 122.558 120.400 -0.022 0.000 2.653 42 D HA 0.185 4.827 4.640 0.002 0.000 0.258 42 D C 0.215 176.504 176.300 -0.017 0.000 1.252 42 D CA -0.497 53.495 54.000 -0.014 0.000 0.777 42 D CB 1.456 42.251 40.800 -0.009 0.000 1.339 42 D HN 0.536 nan 8.370 nan 0.000 0.422 43 I N 1.108 121.673 120.570 -0.009 0.000 3.059 43 I HA -0.000 4.171 4.170 0.002 0.000 0.270 43 I C 0.334 176.446 176.117 -0.009 0.000 1.238 43 I CA 0.393 61.688 61.300 -0.008 0.000 1.478 43 I CB 0.142 38.142 38.000 0.000 0.000 1.097 43 I HN 0.104 nan 8.210 nan 0.000 0.455 44 N N 1.091 119.786 118.700 -0.007 0.000 2.589 44 N HA 0.234 4.975 4.740 0.002 0.000 0.232 44 N C 0.760 176.267 175.510 -0.004 0.000 1.015 44 N CA 0.374 53.422 53.050 -0.004 0.000 0.931 44 N CB 1.459 39.947 38.487 0.001 0.000 1.150 44 N HN 0.235 nan 8.380 nan 0.000 0.512 45 A N 3.254 126.068 122.820 -0.009 0.000 1.940 45 A HA -0.163 4.159 4.320 0.002 0.000 0.219 45 A C 1.568 179.156 177.584 0.006 0.000 1.176 45 A CA 1.433 53.463 52.037 -0.011 0.000 0.631 45 A CB -0.142 18.848 19.000 -0.018 0.000 0.814 45 A HN 0.630 nan 8.150 nan 0.000 0.446 46 D N 0.070 120.476 120.400 0.010 0.000 2.097 46 D HA -0.053 4.588 4.640 0.002 0.000 0.195 46 D C 2.279 178.607 176.300 0.046 0.000 0.989 46 D CA 1.583 55.595 54.000 0.020 0.000 0.827 46 D CB -0.505 40.299 40.800 0.006 0.000 0.966 46 D HN 0.425 nan 8.370 nan 0.000 0.456 47 A N 1.117 123.960 122.820 0.039 0.000 1.902 47 A HA -0.045 4.276 4.320 0.002 0.000 0.217 47 A C 2.321 179.941 177.584 0.061 0.000 1.181 47 A CA 2.235 54.309 52.037 0.062 0.000 0.623 47 A CB -0.706 18.315 19.000 0.036 0.000 0.818 47 A HN 0.235 nan 8.150 nan 0.000 0.443 48 A N 0.101 122.939 122.820 0.031 0.000 1.902 48 A HA -0.194 4.127 4.320 0.002 0.000 0.217 48 A C 1.986 179.588 177.584 0.030 0.000 1.181 48 A CA 1.658 53.706 52.037 0.019 0.000 0.623 48 A CB -0.608 18.393 19.000 0.002 0.000 0.818 48 A HN 0.577 nan 8.150 nan 0.000 0.443 49 N N -1.301 117.426 118.700 0.045 0.000 2.270 49 N HA -0.156 4.585 4.740 0.002 0.000 0.181 49 N C 1.683 177.244 175.510 0.084 0.000 1.016 49 N CA 1.483 54.566 53.050 0.055 0.000 0.870 49 N CB -0.371 38.147 38.487 0.052 0.000 0.979 49 N HN 0.721 nan 8.380 nan 0.000 0.431 50 H N 1.172 120.239 119.070 -0.004 0.000 2.389 50 H HA 0.043 4.600 4.556 0.002 0.000 0.299 50 H C 1.950 177.273 175.328 -0.007 0.000 1.081 50 H CA 0.967 57.012 56.048 -0.006 0.000 1.345 50 H CB -0.202 29.557 29.762 -0.006 0.000 1.393 50 H HN -0.123 nan 8.280 nan 0.000 0.520 51 V N -0.312 119.529 119.914 -0.121 0.000 2.343 51 V HA -0.229 3.892 4.120 0.002 0.000 0.247 51 V C 2.666 178.682 176.094 -0.132 0.000 1.051 51 V CA 1.475 63.675 62.300 -0.167 0.000 1.036 51 V CB -0.688 31.090 31.823 -0.075 0.000 0.654 51 V HN 0.299 nan 8.190 nan 0.000 0.451 52 V N 0.348 120.219 119.914 -0.071 0.000 2.287 52 V HA -0.298 3.823 4.120 0.002 0.000 0.248 52 V C 2.322 178.366 176.094 -0.083 0.000 1.053 52 V CA 2.305 64.566 62.300 -0.066 0.000 1.027 52 V CB -0.768 31.035 31.823 -0.034 0.000 0.646 52 V HN 0.563 nan 8.190 nan 0.000 0.447 53 D N -0.187 120.172 120.400 -0.069 0.000 2.104 53 D HA -0.173 4.468 4.640 0.002 0.000 0.194 53 D C 2.233 178.480 176.300 -0.088 0.000 0.994 53 D CA 1.406 55.376 54.000 -0.051 0.000 0.830 53 D CB -0.262 40.552 40.800 0.023 0.000 0.959 53 D HN 0.559 nan 8.370 nan 0.000 0.452 54 E N 0.239 120.334 120.200 -0.174 0.000 2.085 54 E HA -0.143 4.208 4.350 0.002 0.000 0.194 54 E C 2.419 178.963 176.600 -0.094 0.000 0.994 54 E CA 0.507 56.815 56.400 -0.154 0.000 0.801 54 E CB -0.100 29.462 29.700 -0.231 0.000 0.743 54 E HN 0.332 nan 8.360 nan 0.000 0.453 55 I N 1.113 121.627 120.570 -0.093 0.000 2.226 55 I HA -0.314 3.857 4.170 0.002 0.000 0.245 55 I C 2.491 178.570 176.117 -0.062 0.000 1.100 55 I CA 1.275 62.536 61.300 -0.066 0.000 1.374 55 I CB -0.243 37.719 38.000 -0.064 0.000 1.057 55 I HN 0.136 nan 8.210 nan 0.000 0.413 56 Q N -0.060 119.696 119.800 -0.073 0.000 2.119 56 Q HA -0.273 4.068 4.340 0.002 0.000 0.201 56 Q C 2.222 178.196 176.000 -0.043 0.000 0.972 56 Q CA 1.304 57.068 55.803 -0.066 0.000 0.847 56 Q CB -0.123 28.573 28.738 -0.070 0.000 0.903 56 Q HN 0.363 nan 8.270 nan 0.000 0.433 57 Q N 0.263 120.040 119.800 -0.038 0.000 2.124 57 Q HA -0.123 4.219 4.340 0.002 0.000 0.202 57 Q C 1.301 177.288 176.000 -0.021 0.000 0.977 57 Q CA 1.074 56.863 55.803 -0.024 0.000 0.850 57 Q CB 0.064 28.789 28.738 -0.021 0.000 0.901 57 Q HN 0.209 nan 8.270 nan 0.000 0.429 58 L N -1.146 120.062 121.223 -0.026 0.000 2.599 58 L HA 0.225 4.566 4.340 0.002 0.000 0.230 58 L C 1.106 177.967 176.870 -0.015 0.000 1.141 58 L CA 1.275 56.104 54.840 -0.017 0.000 0.877 58 L CB -0.466 41.584 42.059 -0.016 0.000 1.009 58 L HN 0.371 nan 8.230 nan 0.000 0.447 59 G N -1.107 107.680 108.800 -0.022 0.000 2.149 59 G HA2 -0.166 3.796 3.960 0.002 0.000 0.235 59 G HA3 -0.166 3.796 3.960 0.002 0.000 0.235 59 G C 0.598 175.483 174.900 -0.025 0.000 1.018 59 G CA 0.020 45.108 45.100 -0.021 0.000 0.728 59 G HN 0.672 nan 8.290 nan 0.000 0.508 60 G N -1.556 107.223 108.800 -0.035 0.000 2.552 60 G HA2 0.626 4.587 3.960 0.002 0.000 0.324 60 G HA3 0.626 4.587 3.960 0.002 0.000 0.324 60 G C -0.494 174.362 174.900 -0.074 0.000 1.217 60 G CA -0.460 44.618 45.100 -0.037 0.000 0.989 60 G HN 0.213 nan 8.290 nan 0.000 0.490 61 Q N -0.298 119.457 119.800 -0.076 0.000 2.290 61 Q HA 0.616 4.957 4.340 0.002 0.000 0.259 61 Q C -0.526 175.337 176.000 -0.229 0.000 0.941 61 Q CA -0.355 55.352 55.803 -0.159 0.000 0.912 61 Q CB 1.639 30.349 28.738 -0.047 0.000 1.244 61 Q HN 0.761 nan 8.270 nan 0.000 0.441 62 A N 3.130 125.642 122.820 -0.513 0.000 2.604 62 A HA 0.807 5.129 4.320 0.002 0.000 0.295 62 A C -1.768 175.368 177.584 -0.747 0.000 1.067 62 A CA -0.589 51.201 52.037 -0.413 0.000 0.683 62 A CB 1.101 20.010 19.000 -0.152 0.000 1.281 62 A HN 0.520 nan 8.150 nan 0.000 0.407 63 F N 0.193 120.208 119.950 0.107 0.000 2.578 63 F HA 0.759 5.287 4.527 0.002 0.000 0.311 63 F C 0.517 176.445 175.800 0.213 0.000 1.094 63 F CA -0.410 57.702 58.000 0.186 0.000 0.923 63 F CB 2.383 41.523 39.000 0.232 0.000 1.230 63 F HN 0.838 nan 8.300 nan 0.000 0.450 64 A N 1.001 124.016 122.820 0.325 0.000 2.306 64 A HA 0.792 5.113 4.320 0.002 0.000 0.330 64 A C -1.222 176.316 177.584 -0.076 0.000 1.146 64 A CA -0.675 51.438 52.037 0.126 0.000 0.827 64 A CB 1.382 20.419 19.000 0.060 0.000 1.178 64 A HN 0.987 nan 8.150 nan 0.000 0.490 65 C N 2.000 121.182 119.300 -0.196 0.000 2.752 65 C HA 0.604 5.065 4.460 0.002 0.000 0.360 65 C C -0.276 174.582 174.990 -0.219 0.000 1.081 65 C CA -0.669 58.084 59.018 -0.443 0.000 1.272 65 C CB 0.735 28.050 27.740 -0.707 0.000 1.754 65 C HN 1.035 nan 8.230 nan 0.000 0.483 66 R N 3.849 124.237 120.500 -0.186 0.000 2.267 66 R HA 0.593 4.934 4.340 0.002 0.000 0.319 66 R C -0.752 175.492 176.300 -0.095 0.000 1.067 66 R CA 0.182 56.221 56.100 -0.102 0.000 0.936 66 R CB 0.462 30.719 30.300 -0.073 0.000 1.006 66 R HN 0.858 nan 8.270 nan 0.000 0.452 67 C N 5.110 124.375 119.300 -0.058 0.000 2.607 67 C HA 0.303 4.764 4.460 0.002 0.000 0.350 67 C C -1.075 173.910 174.990 -0.008 0.000 1.101 67 C CA -0.900 58.097 59.018 -0.035 0.000 1.282 67 C CB 1.238 28.958 27.740 -0.033 0.000 1.825 67 C HN 0.886 nan 8.230 nan 0.000 0.460 68 D N 4.477 124.880 120.400 0.004 0.000 2.339 68 D HA 0.206 4.847 4.640 0.002 0.000 0.241 68 D C 1.423 177.745 176.300 0.038 0.000 1.183 68 D CA -0.447 53.565 54.000 0.020 0.000 0.859 68 D CB 0.781 41.594 40.800 0.022 0.000 1.067 68 D HN 0.702 nan 8.370 nan 0.000 0.484 69 I N 1.414 122.012 120.570 0.045 0.000 2.700 69 I HA -0.129 4.043 4.170 0.002 0.000 0.261 69 I C 1.415 177.590 176.117 0.097 0.000 1.219 69 I CA 1.030 62.372 61.300 0.070 0.000 1.463 69 I CB -0.588 37.455 38.000 0.073 0.000 1.092 69 I HN 0.285 nan 8.210 nan 0.000 0.452 70 T N -1.991 112.615 114.554 0.086 0.000 3.317 70 T HA 0.156 4.507 4.350 0.002 0.000 0.250 70 T C 0.609 175.365 174.700 0.093 0.000 1.106 70 T CA 0.043 62.204 62.100 0.102 0.000 0.986 70 T CB -0.476 68.445 68.868 0.089 0.000 1.010 70 T HN 0.344 nan 8.240 nan 0.000 0.560 71 S N -0.075 115.677 115.700 0.087 0.000 2.605 71 S HA 0.329 4.800 4.470 0.002 0.000 0.308 71 S C 0.745 175.405 174.600 0.100 0.000 1.113 71 S CA -0.736 57.509 58.200 0.075 0.000 1.049 71 S CB 1.542 64.774 63.200 0.052 0.000 1.001 71 S HN 0.375 nan 8.310 nan 0.000 0.480 72 E N 2.713 122.980 120.200 0.111 0.000 2.153 72 E HA -0.189 4.163 4.350 0.002 0.000 0.194 72 E C 1.333 178.020 176.600 0.145 0.000 0.988 72 E CA 1.195 57.706 56.400 0.185 0.000 0.811 72 E CB 0.045 29.814 29.700 0.115 0.000 0.746 72 E HN 0.622 nan 8.360 nan 0.000 0.466 73 Q N 0.851 120.702 119.800 0.085 0.000 2.046 73 Q HA -0.131 4.210 4.340 0.002 0.000 0.200 73 Q C 1.819 177.847 176.000 0.047 0.000 0.975 73 Q CA 1.254 57.093 55.803 0.059 0.000 0.836 73 Q CB -0.030 28.732 28.738 0.040 0.000 0.896 73 Q HN 0.294 nan 8.270 nan 0.000 0.428 74 E N -0.070 120.156 120.200 0.042 0.000 2.204 74 E HA -0.136 4.215 4.350 0.002 0.000 0.195 74 E C 1.897 178.512 176.600 0.025 0.000 0.990 74 E CA 0.658 57.073 56.400 0.025 0.000 0.821 74 E CB -0.090 29.621 29.700 0.019 0.000 0.750 74 E HN 0.328 nan 8.360 nan 0.000 0.477 75 L N 0.318 121.566 121.223 0.043 0.000 2.093 75 L HA -0.137 4.204 4.340 0.002 0.000 0.208 75 L C 2.674 179.534 176.870 -0.017 0.000 1.085 75 L CA 0.702 55.554 54.840 0.020 0.000 0.755 75 L CB -0.322 41.762 42.059 0.041 0.000 0.904 75 L HN 0.082 nan 8.230 nan 0.000 0.435 76 S N -0.369 115.327 115.700 -0.005 0.000 2.368 76 S HA -0.142 4.329 4.470 0.002 0.000 0.224 76 S C 2.134 176.739 174.600 0.008 0.000 1.029 76 S CA 1.195 59.385 58.200 -0.017 0.000 0.988 76 S CB -0.056 63.154 63.200 0.017 0.000 0.838 76 S HN 0.439 nan 8.310 nan 0.000 0.462 77 A N 1.629 124.462 122.820 0.023 0.000 1.902 77 A HA 0.009 4.330 4.320 0.002 0.000 0.217 77 A C 2.205 179.828 177.584 0.065 0.000 1.181 77 A CA 1.364 53.424 52.037 0.039 0.000 0.623 77 A CB -0.874 18.140 19.000 0.022 0.000 0.818 77 A HN 0.567 nan 8.150 nan 0.000 0.443 78 L N -0.745 120.501 121.223 0.039 0.000 2.042 78 L HA -0.205 4.137 4.340 0.002 0.000 0.210 78 L C 2.841 179.771 176.870 0.100 0.000 1.076 78 L CA 1.732 56.608 54.840 0.060 0.000 0.749 78 L CB -0.561 41.513 42.059 0.024 0.000 0.893 78 L HN 0.446 nan 8.230 nan 0.000 0.432 79 A N -0.584 122.262 122.820 0.042 0.000 1.898 79 A HA -0.224 4.098 4.320 0.002 0.000 0.216 79 A C 1.842 179.444 177.584 0.030 0.000 1.181 79 A CA 1.741 53.791 52.037 0.021 0.000 0.620 79 A CB -0.511 18.471 19.000 -0.030 0.000 0.819 79 A HN 0.447 nan 8.150 nan 0.000 0.442 80 D N -1.072 119.353 120.400 0.041 0.000 2.117 80 D HA -0.125 4.516 4.640 0.002 0.000 0.197 80 D C 1.613 177.941 176.300 0.048 0.000 0.987 80 D CA 1.171 55.189 54.000 0.031 0.000 0.829 80 D CB -0.415 40.407 40.800 0.038 0.000 0.961 80 D HN 0.469 nan 8.370 nan 0.000 0.460 81 F N 1.634 121.556 119.950 -0.046 0.000 2.102 81 F HA -0.172 4.357 4.527 0.002 0.000 0.298 81 F C 2.195 177.939 175.800 -0.094 0.000 1.105 81 F CA 1.704 59.669 58.000 -0.059 0.000 1.239 81 F CB -0.162 38.818 39.000 -0.033 0.000 0.991 81 F HN -0.063 nan 8.300 nan 0.000 0.474 82 A N 0.483 123.335 122.820 0.054 0.000 1.933 82 A HA -0.123 4.198 4.320 0.002 0.000 0.218 82 A C 2.241 179.713 177.584 -0.186 0.000 1.175 82 A CA 1.863 53.855 52.037 -0.075 0.000 0.628 82 A CB -1.164 17.870 19.000 0.055 0.000 0.814 82 A HN 0.520 nan 8.150 nan 0.000 0.444 83 I N 0.466 120.958 120.570 -0.130 0.000 2.353 83 I HA -0.212 3.960 4.170 0.002 0.000 0.248 83 I C 2.845 178.848 176.117 -0.189 0.000 1.119 83 I CA 1.466 62.689 61.300 -0.129 0.000 1.417 83 I CB -0.151 37.802 38.000 -0.078 0.000 1.078 83 I HN 0.502 nan 8.210 nan 0.000 0.421 84 S N 0.544 116.101 115.700 -0.238 0.000 2.406 84 S HA -0.077 4.395 4.470 0.002 0.000 0.228 84 S C 1.990 176.352 174.600 -0.397 0.000 1.020 84 S CA 0.570 58.611 58.200 -0.265 0.000 0.965 84 S CB -0.101 62.960 63.200 -0.231 0.000 0.798 84 S HN 0.257 nan 8.310 nan 0.000 0.488 85 K N 1.247 121.269 120.400 -0.629 0.000 2.137 85 K HA 0.305 4.626 4.320 0.002 0.000 0.202 85 K C 1.954 178.126 176.600 -0.714 0.000 1.052 85 K CA 0.725 56.471 56.287 -0.901 0.000 0.961 85 K CB -0.435 31.139 32.500 -1.544 0.000 0.741 85 K HN 0.447 nan 8.250 nan 0.000 0.452 86 L N -0.962 119.987 121.223 -0.456 0.000 2.556 86 L HA 0.200 4.541 4.340 0.002 0.000 0.226 86 L C 1.443 178.231 176.870 -0.136 0.000 1.089 86 L CA 0.516 55.221 54.840 -0.225 0.000 0.864 86 L CB 0.012 42.005 42.059 -0.110 0.000 1.067 86 L HN 0.348 nan 8.230 nan 0.000 0.477 87 G N 1.162 109.870 108.800 -0.153 0.000 2.320 87 G HA2 -0.302 3.659 3.960 0.002 0.000 0.242 87 G HA3 -0.302 3.659 3.960 0.002 0.000 0.242 87 G C 0.335 175.193 174.900 -0.071 0.000 1.033 87 G CA 0.678 45.718 45.100 -0.100 0.000 0.620 87 G HN 0.490 nan 8.290 nan 0.000 0.517 88 K N -1.693 118.671 120.400 -0.061 0.000 2.617 88 K HA 0.709 5.030 4.320 0.002 0.000 0.293 88 K C -1.624 174.960 176.600 -0.026 0.000 1.034 88 K CA -0.799 55.464 56.287 -0.039 0.000 0.884 88 K CB 1.816 34.299 32.500 -0.029 0.000 1.541 88 K HN 0.532 nan 8.250 nan 0.000 0.409 89 V N 1.413 121.317 119.914 -0.015 0.000 2.577 89 V HA 0.250 4.371 4.120 0.002 0.000 0.303 89 V C -0.601 175.496 176.094 0.006 0.000 1.042 89 V CA -0.565 61.736 62.300 0.002 0.000 0.872 89 V CB 1.590 33.415 31.823 0.003 0.000 0.998 89 V HN 0.935 nan 8.190 nan 0.000 0.423 90 D N 3.196 123.606 120.400 0.017 0.000 2.455 90 D HA 0.338 4.979 4.640 0.002 0.000 0.228 90 D C 0.167 176.482 176.300 0.026 0.000 1.070 90 D CA 0.843 54.849 54.000 0.011 0.000 0.881 90 D CB 1.705 42.505 40.800 0.002 0.000 1.087 90 D HN 0.400 nan 8.370 nan 0.000 0.498 91 I N 1.281 121.884 120.570 0.055 0.000 2.619 91 I HA 0.256 4.427 4.170 0.002 0.000 0.292 91 I C -1.469 174.710 176.117 0.104 0.000 1.100 91 I CA -1.000 60.355 61.300 0.091 0.000 1.043 91 I CB 3.135 41.223 38.000 0.147 0.000 1.239 91 I HN -0.234 nan 8.210 nan 0.000 0.420 92 L N 7.495 128.777 121.223 0.099 0.000 2.349 92 L HA 0.626 4.967 4.340 0.002 0.000 0.278 92 L C -1.236 175.686 176.870 0.087 0.000 0.996 92 L CA -0.414 54.480 54.840 0.089 0.000 0.825 92 L CB 1.782 43.891 42.059 0.083 0.000 1.243 92 L HN 0.336 nan 8.230 nan 0.000 0.412 93 V N 4.948 124.890 119.914 0.047 0.000 2.293 93 V HA 0.340 4.461 4.120 0.002 0.000 0.275 93 V C 0.002 176.079 176.094 -0.029 0.000 1.021 93 V CA -0.558 61.733 62.300 -0.014 0.000 0.815 93 V CB 0.960 32.710 31.823 -0.121 0.000 1.025 93 V HN 0.823 nan 8.190 nan 0.000 0.448 94 N N 3.572 122.254 118.700 -0.031 0.000 2.555 94 N HA 0.118 4.859 4.740 0.002 0.000 0.244 94 N C 0.852 176.292 175.510 -0.118 0.000 1.114 94 N CA -0.020 53.005 53.050 -0.042 0.000 0.963 94 N CB 0.344 38.825 38.487 -0.010 0.000 1.276 94 N HN 0.683 nan 8.380 nan 0.000 0.510 95 N N 2.900 121.552 118.700 -0.080 0.000 2.463 95 N HA 0.164 4.905 4.740 0.002 0.000 0.183 95 N C 0.063 175.537 175.510 -0.060 0.000 1.064 95 N CA -0.089 52.910 53.050 -0.086 0.000 0.879 95 N CB 0.242 38.676 38.487 -0.088 0.000 1.148 95 N HN 0.429 nan 8.380 nan 0.000 0.451 96 A N -0.404 122.395 122.820 -0.034 0.000 2.483 96 A HA 0.559 4.880 4.320 0.002 0.000 0.238 96 A C 0.780 178.357 177.584 -0.011 0.000 1.070 96 A CA 0.660 52.689 52.037 -0.014 0.000 0.770 96 A CB -0.408 18.594 19.000 0.003 0.000 1.008 96 A HN 0.613 nan 8.150 nan 0.000 0.497 97 G N -0.802 107.999 108.800 0.002 0.000 2.344 97 G HA2 0.716 4.678 3.960 0.002 0.000 0.282 97 G HA3 0.716 4.678 3.960 0.002 0.000 0.282 97 G C -0.075 174.849 174.900 0.040 0.000 1.281 97 G CA 0.541 45.647 45.100 0.011 0.000 0.877 97 G HN 2.609 nan 8.290 nan 0.000 0.494 98 G N -2.849 106.008 108.800 0.096 0.000 2.288 98 G HA2 0.632 4.593 3.960 0.002 0.000 0.227 98 G HA3 0.632 4.593 3.960 0.002 0.000 0.227 98 G C 0.889 175.888 174.900 0.165 0.000 1.339 98 G CA 1.539 46.719 45.100 0.133 0.000 1.057 98 G HN 2.756 nan 8.290 nan 0.000 0.470 99 G N -1.685 107.126 108.800 0.020 0.000 3.031 99 G HA2 0.541 4.502 3.960 0.002 0.000 0.198 99 G HA3 0.541 4.502 3.960 0.002 0.000 0.198 99 G C 1.915 176.751 174.900 -0.108 0.000 1.242 99 G CA 1.323 46.436 45.100 0.021 0.000 0.878 99 G HN 3.069 nan 8.290 nan 0.000 0.493 100 G N 0.726 109.290 108.800 -0.394 0.000 2.796 100 G HA2 0.172 4.133 3.960 0.002 0.000 0.226 100 G HA3 0.172 4.133 3.960 0.002 0.000 0.226 100 G C -2.160 172.619 174.900 -0.201 0.000 1.381 100 G CA 0.205 45.023 45.100 -0.471 0.000 0.867 100 G HN 1.084 nan 8.290 nan 0.000 0.552 101 P HA 0.467 nan 4.420 nan 0.000 0.268 101 P C -0.209 177.095 177.300 0.007 0.000 1.204 101 P CA 0.426 63.508 63.100 -0.031 0.000 0.768 101 P CB 0.774 32.453 31.700 -0.034 0.000 0.842 102 K N 3.278 123.709 120.400 0.052 0.000 2.523 102 K HA 0.465 4.786 4.320 0.002 0.000 0.257 102 K C -2.709 173.947 176.600 0.093 0.000 0.932 102 K CA -2.127 54.200 56.287 0.066 0.000 0.812 102 K CB 1.790 34.339 32.500 0.081 0.000 1.326 102 K HN 0.235 nan 8.250 nan 0.000 0.433 103 P HA 0.028 nan 4.420 nan 0.000 0.274 103 P C 0.334 177.716 177.300 0.137 0.000 1.231 103 P CA -0.293 62.875 63.100 0.113 0.000 0.790 103 P CB 0.518 32.270 31.700 0.085 0.000 0.951 104 F N 2.670 122.655 119.950 0.058 0.000 2.154 104 F HA -0.221 4.307 4.527 0.002 0.000 0.301 104 F C 1.401 177.225 175.800 0.040 0.000 1.087 104 F CA 2.169 60.202 58.000 0.055 0.000 1.274 104 F CB -0.392 38.629 39.000 0.035 0.000 1.009 104 F HN 0.248 nan 8.300 nan 0.000 0.485 105 D N 0.924 121.325 120.400 0.001 0.000 2.352 105 D HA -0.023 4.618 4.640 0.002 0.000 0.236 105 D C 0.750 177.003 176.300 -0.079 0.000 1.148 105 D CA -0.072 53.878 54.000 -0.084 0.000 0.844 105 D CB -1.440 39.398 40.800 0.063 0.000 0.933 105 D HN 0.498 nan 8.370 nan 0.000 0.507 106 M N -0.911 118.647 119.600 -0.070 0.000 2.245 106 M HA 0.294 4.775 4.480 0.002 0.000 0.312 106 M C -2.257 174.025 176.300 -0.031 0.000 1.070 106 M CA -0.854 54.436 55.300 -0.015 0.000 1.162 106 M CB -0.341 32.280 32.600 0.035 0.000 1.448 106 M HN -0.344 nan 8.290 nan 0.000 0.446 107 P HA 0.120 nan 4.420 nan 0.000 0.272 107 P C 0.521 177.835 177.300 0.023 0.000 1.223 107 P CA -0.383 62.718 63.100 0.001 0.000 0.784 107 P CB 0.517 32.227 31.700 0.017 0.000 0.923 108 M N 1.323 120.927 119.600 0.007 0.000 2.267 108 M HA -0.141 4.340 4.480 0.002 0.000 0.263 108 M C 1.805 178.168 176.300 0.105 0.000 1.063 108 M CA 1.513 56.836 55.300 0.039 0.000 1.090 108 M CB -1.812 30.784 32.600 -0.006 0.000 1.392 108 M HN 0.464 nan 8.290 nan 0.000 0.422 109 A N 0.395 123.259 122.820 0.075 0.000 1.908 109 A HA -0.200 4.121 4.320 0.002 0.000 0.218 109 A C 1.857 179.505 177.584 0.106 0.000 1.181 109 A CA 2.132 54.218 52.037 0.082 0.000 0.627 109 A CB -0.714 18.319 19.000 0.054 0.000 0.818 109 A HN 0.389 nan 8.150 nan 0.000 0.445 110 D N -1.476 118.987 120.400 0.104 0.000 2.144 110 D HA -0.081 4.560 4.640 0.002 0.000 0.200 110 D C 1.560 177.946 176.300 0.143 0.000 0.978 110 D CA 0.950 55.012 54.000 0.104 0.000 0.833 110 D CB -0.383 40.468 40.800 0.085 0.000 0.961 110 D HN 0.483 nan 8.370 nan 0.000 0.470 111 F N 1.698 121.681 119.950 0.055 0.000 2.113 111 F HA -0.088 4.439 4.527 0.001 0.000 0.297 111 F C 2.194 178.102 175.800 0.179 0.000 1.103 111 F CA 1.336 59.392 58.000 0.094 0.000 1.248 111 F CB 0.121 39.135 39.000 0.023 0.000 0.999 111 F HN -0.188 nan 8.300 nan 0.000 0.475 112 R N -0.343 120.328 120.500 0.286 0.000 2.092 112 R HA -0.111 4.230 4.340 0.002 0.000 0.231 112 R C 2.351 178.786 176.300 0.224 0.000 1.119 112 R CA 0.802 57.053 56.100 0.252 0.000 0.970 112 R CB -0.523 29.906 30.300 0.216 0.000 0.864 112 R HN 0.147 nan 8.270 nan 0.000 0.440 113 R N 1.257 121.847 120.500 0.151 0.000 2.103 113 R HA -0.123 4.218 4.340 0.002 0.000 0.242 113 R C 2.090 178.432 176.300 0.070 0.000 1.142 113 R CA 1.913 58.079 56.100 0.110 0.000 0.960 113 R CB -0.500 29.847 30.300 0.078 0.000 0.858 113 R HN 0.278 nan 8.270 nan 0.000 0.439 114 A N -0.559 122.271 122.820 0.016 0.000 1.972 114 A HA -0.170 4.151 4.320 0.002 0.000 0.219 114 A C 1.937 179.381 177.584 -0.232 0.000 1.169 114 A CA 1.166 53.143 52.037 -0.101 0.000 0.635 114 A CB -0.584 18.301 19.000 -0.192 0.000 0.810 114 A HN 0.393 nan 8.150 nan 0.000 0.446 115 Y N 0.098 120.272 120.300 -0.210 0.000 2.337 115 Y HA -0.072 4.479 4.550 0.002 0.000 0.293 115 Y C 2.509 178.242 175.900 -0.278 0.000 1.123 115 Y CA 1.269 59.153 58.100 -0.361 0.000 1.201 115 Y CB 0.010 38.211 38.460 -0.432 0.000 1.011 115 Y HN 0.265 nan 8.280 nan 0.000 0.545 116 E N 0.251 120.546 120.200 0.160 0.000 2.051 116 E HA -0.159 4.192 4.350 0.002 0.000 0.192 116 E C 2.279 178.959 176.600 0.134 0.000 0.991 116 E CA 1.092 57.652 56.400 0.266 0.000 0.799 116 E CB -0.585 29.255 29.700 0.233 0.000 0.748 116 E HN 0.459 nan 8.360 nan 0.000 0.449 117 L N 1.024 122.279 121.223 0.054 0.000 2.093 117 L HA -0.123 4.219 4.340 0.002 0.000 0.208 117 L C 1.754 178.622 176.870 -0.005 0.000 1.085 117 L CA 0.978 55.837 54.840 0.030 0.000 0.755 117 L CB -0.227 41.842 42.059 0.017 0.000 0.904 117 L HN 0.066 nan 8.230 nan 0.000 0.435 118 N N -1.705 116.936 118.700 -0.097 0.000 2.294 118 N HA 0.060 4.801 4.740 0.002 0.000 0.186 118 N C 1.317 176.783 175.510 -0.073 0.000 1.107 118 N CA 0.575 53.548 53.050 -0.127 0.000 0.884 118 N CB 1.224 39.557 38.487 -0.257 0.000 1.030 118 N HN 0.147 nan 8.380 nan 0.000 0.482 119 V N -0.269 119.566 119.914 -0.132 0.000 2.950 119 V HA 0.131 4.252 4.120 0.002 0.000 0.231 119 V C 1.511 177.657 176.094 0.087 0.000 1.205 119 V CA 0.306 62.553 62.300 -0.087 0.000 1.239 119 V CB -0.449 31.130 31.823 -0.406 0.000 1.050 119 V HN -0.119 nan 8.190 nan 0.000 0.498 120 F N 2.504 122.567 119.950 0.189 0.000 2.134 120 F HA -0.140 4.389 4.527 0.003 0.000 0.299 120 F C 2.856 178.791 175.800 0.225 0.000 1.097 120 F CA 1.483 59.601 58.000 0.197 0.000 1.264 120 F CB -1.317 37.771 39.000 0.148 0.000 1.001 120 F HN 0.283 nan 8.300 nan 0.000 0.479 121 S N 0.402 116.321 115.700 0.364 0.000 2.356 121 S HA -0.258 4.213 4.470 0.002 0.000 0.223 121 S C 2.041 176.818 174.600 0.295 0.000 1.032 121 S CA 1.063 59.435 58.200 0.287 0.000 1.005 121 S CB -1.541 61.784 63.200 0.209 0.000 0.867 121 S HN 0.289 nan 8.310 nan 0.000 0.449 122 F N 2.283 122.319 119.950 0.143 0.000 2.095 122 F HA -0.014 4.515 4.527 0.002 0.000 0.298 122 F C 1.907 177.808 175.800 0.167 0.000 1.104 122 F CA 0.910 58.978 58.000 0.113 0.000 1.232 122 F CB -1.073 37.972 39.000 0.074 0.000 0.987 122 F HN 0.264 nan 8.300 nan 0.000 0.475 123 F N 0.328 120.157 119.950 -0.201 0.000 2.113 123 F HA -0.122 4.406 4.527 0.002 0.000 0.297 123 F C 2.722 178.495 175.800 -0.045 0.000 1.103 123 F CA 2.213 60.043 58.000 -0.284 0.000 1.248 123 F CB -1.064 37.881 39.000 -0.091 0.000 0.999 123 F HN 0.128 nan 8.300 nan 0.000 0.475 124 H N -0.016 119.007 119.070 -0.078 0.000 2.353 124 H HA -0.136 4.421 4.556 0.002 0.000 0.300 124 H C 2.071 177.304 175.328 -0.158 0.000 1.090 124 H CA 2.049 58.012 56.048 -0.142 0.000 1.327 124 H CB -0.653 29.127 29.762 0.030 0.000 1.383 124 H HN 0.328 nan 8.280 nan 0.000 0.508 125 L N -0.088 121.068 121.223 -0.111 0.000 2.083 125 L HA -0.119 4.222 4.340 0.002 0.000 0.209 125 L C 2.265 179.034 176.870 -0.169 0.000 1.083 125 L CA 1.811 56.567 54.840 -0.140 0.000 0.752 125 L CB -0.918 41.147 42.059 0.010 0.000 0.899 125 L HN 0.173 nan 8.230 nan 0.000 0.433 126 S N -0.913 114.662 115.700 -0.207 0.000 2.399 126 S HA -0.193 4.279 4.470 0.002 0.000 0.231 126 S C 1.835 176.265 174.600 -0.283 0.000 1.022 126 S CA 1.176 59.239 58.200 -0.227 0.000 0.983 126 S CB -0.218 62.786 63.200 -0.327 0.000 0.803 126 S HN 0.579 nan 8.310 nan 0.000 0.480 127 Q N 0.084 119.642 119.800 -0.403 0.000 2.079 127 Q HA -0.034 4.307 4.340 0.002 0.000 0.200 127 Q C 1.879 177.745 176.000 -0.223 0.000 0.974 127 Q CA 0.862 56.465 55.803 -0.333 0.000 0.840 127 Q CB -0.212 28.334 28.738 -0.320 0.000 0.898 127 Q HN 0.331 nan 8.270 nan 0.000 0.430 128 L N -0.319 120.741 121.223 -0.271 0.000 2.017 128 L HA -0.143 4.198 4.340 0.002 0.000 0.208 128 L C 2.201 178.992 176.870 -0.130 0.000 1.073 128 L CA 1.410 56.121 54.840 -0.215 0.000 0.745 128 L CB -0.906 40.988 42.059 -0.274 0.000 0.894 128 L HN 0.060 nan 8.230 nan 0.000 0.432 129 V N -0.678 119.166 119.914 -0.117 0.000 2.591 129 V HA -0.121 4.000 4.120 0.002 0.000 0.249 129 V C 2.639 178.698 176.094 -0.059 0.000 1.053 129 V CA 1.033 63.292 62.300 -0.069 0.000 1.068 129 V CB -0.735 31.061 31.823 -0.043 0.000 0.689 129 V HN 0.446 nan 8.190 nan 0.000 0.462 130 A N 0.851 123.625 122.820 -0.077 0.000 1.892 130 A HA -0.184 4.137 4.320 0.002 0.000 0.218 130 A C 0.497 178.055 177.584 -0.044 0.000 1.188 130 A CA 2.333 54.334 52.037 -0.059 0.000 0.631 130 A CB -1.899 17.056 19.000 -0.075 0.000 0.822 130 A HN 0.529 nan 8.150 nan 0.000 0.447 131 P HA -0.127 nan 4.420 nan 0.000 0.217 131 P C 1.287 178.569 177.300 -0.030 0.000 1.150 131 P CA 1.174 64.253 63.100 -0.034 0.000 0.832 131 P CB 0.004 31.682 31.700 -0.036 0.000 0.787 132 E N -0.734 119.446 120.200 -0.033 0.000 2.031 132 E HA -0.135 4.216 4.350 0.002 0.000 0.193 132 E C 2.034 178.620 176.600 -0.023 0.000 0.994 132 E CA 1.330 57.714 56.400 -0.028 0.000 0.800 132 E CB -0.839 28.843 29.700 -0.030 0.000 0.752 132 E HN 0.330 nan 8.360 nan 0.000 0.447 133 M N 0.469 120.056 119.600 -0.021 0.000 2.159 133 M HA -0.174 4.307 4.480 0.002 0.000 0.263 133 M C 2.343 178.633 176.300 -0.016 0.000 1.063 133 M CA 1.372 56.662 55.300 -0.016 0.000 1.110 133 M CB -0.265 32.328 32.600 -0.012 0.000 1.374 133 M HN 0.090 nan 8.290 nan 0.000 0.411 134 E N 1.413 121.602 120.200 -0.018 0.000 2.051 134 E HA -0.258 4.093 4.350 0.002 0.000 0.192 134 E C 1.903 178.494 176.600 -0.014 0.000 0.991 134 E CA 1.683 58.074 56.400 -0.015 0.000 0.799 134 E CB -0.037 29.654 29.700 -0.016 0.000 0.748 134 E HN 0.565 nan 8.360 nan 0.000 0.449 135 K N -0.094 120.296 120.400 -0.016 0.000 2.209 135 K HA -0.111 4.210 4.320 0.002 0.000 0.204 135 K C 1.153 177.744 176.600 -0.016 0.000 1.048 135 K CA 1.454 57.732 56.287 -0.016 0.000 0.940 135 K CB -0.161 32.328 32.500 -0.018 0.000 0.729 135 K HN 0.055 nan 8.250 nan 0.000 0.451 136 N N 0.695 119.385 118.700 -0.016 0.000 2.398 136 N HA 0.038 4.779 4.740 0.002 0.000 0.188 136 N C 0.659 176.160 175.510 -0.015 0.000 1.122 136 N CA 0.957 53.998 53.050 -0.016 0.000 0.866 136 N CB 0.902 39.379 38.487 -0.016 0.000 0.970 136 N HN 0.580 nan 8.380 nan 0.000 0.462 137 G N -0.267 108.525 108.800 -0.013 0.000 2.132 137 G HA2 -0.041 3.920 3.960 0.002 0.000 0.234 137 G HA3 -0.041 3.920 3.960 0.002 0.000 0.234 137 G C 0.366 175.259 174.900 -0.012 0.000 0.989 137 G CA 0.275 45.368 45.100 -0.012 0.000 0.676 137 G HN 0.805 nan 8.290 nan 0.000 0.522 138 G N -2.482 106.311 108.800 -0.012 0.000 2.353 138 G HA2 0.659 4.620 3.960 0.002 0.000 0.424 138 G HA3 0.659 4.620 3.960 0.002 0.000 0.424 138 G C 0.258 175.151 174.900 -0.012 0.000 1.320 138 G CA 0.952 46.044 45.100 -0.012 0.000 0.995 138 G HN 2.401 nan 8.290 nan 0.000 0.580 139 G N -2.400 106.394 108.800 -0.010 0.000 2.428 139 G HA2 0.760 4.721 3.960 0.002 0.000 0.304 139 G HA3 0.760 4.721 3.960 0.002 0.000 0.304 139 G C -1.771 173.128 174.900 -0.002 0.000 1.303 139 G CA 0.499 45.596 45.100 -0.005 0.000 0.825 139 G HN 1.775 nan 8.290 nan 0.000 0.484 140 V N 0.412 120.333 119.914 0.012 0.000 2.733 140 V HA 0.594 4.715 4.120 0.002 0.000 0.306 140 V C -0.571 175.554 176.094 0.053 0.000 1.084 140 V CA -0.501 61.811 62.300 0.021 0.000 0.905 140 V CB 1.688 33.518 31.823 0.011 0.000 1.010 140 V HN 0.693 nan 8.190 nan 0.000 0.424 141 I N 5.071 125.680 120.570 0.065 0.000 2.474 141 I HA 0.541 4.712 4.170 0.002 0.000 0.294 141 I C -1.005 175.172 176.117 0.100 0.000 1.005 141 I CA -0.718 60.646 61.300 0.106 0.000 1.113 141 I CB 2.018 40.106 38.000 0.146 0.000 1.289 141 I HN 0.320 nan 8.210 nan 0.000 0.436 142 L N 5.251 126.525 121.223 0.084 0.000 2.436 142 L HA 0.558 4.900 4.340 0.002 0.000 0.268 142 L C -1.008 175.822 176.870 -0.066 0.000 0.974 142 L CA 0.003 54.859 54.840 0.028 0.000 0.826 142 L CB 2.110 44.201 42.059 0.054 0.000 1.291 142 L HN 0.607 nan 8.230 nan 0.000 0.406 143 T N 4.987 119.435 114.554 -0.178 0.000 2.887 143 T HA 0.595 4.946 4.350 0.002 0.000 0.288 143 T C -0.480 174.067 174.700 -0.255 0.000 1.021 143 T CA -0.570 61.300 62.100 -0.383 0.000 1.000 143 T CB 1.061 69.347 68.868 -0.970 0.000 1.034 143 T HN 0.365 nan 8.240 nan 0.000 0.467 144 I N 5.723 126.151 120.570 -0.236 0.000 2.307 144 I HA 0.231 4.402 4.170 0.002 0.000 0.287 144 I C 1.577 177.594 176.117 -0.167 0.000 1.054 144 I CA -0.298 60.911 61.300 -0.152 0.000 1.218 144 I CB 0.010 37.945 38.000 -0.108 0.000 1.398 144 I HN 0.833 nan 8.210 nan 0.000 0.475 145 T N 2.572 117.034 114.554 -0.152 0.000 4.593 145 T HA 0.436 4.787 4.350 0.002 0.000 0.269 145 T C 0.556 175.186 174.700 -0.116 0.000 0.942 145 T CA -0.407 61.597 62.100 -0.160 0.000 1.517 145 T CB 0.898 69.680 68.868 -0.144 0.000 2.123 145 T HN 0.478 nan 8.240 nan 0.000 0.377 146 S N -2.018 113.616 115.700 -0.111 0.000 2.597 146 S HA 0.338 4.809 4.470 0.002 0.000 0.274 146 S C 0.321 174.892 174.600 -0.048 0.000 1.132 146 S CA -0.693 57.472 58.200 -0.058 0.000 0.835 146 S CB 0.880 64.035 63.200 -0.075 0.000 1.092 146 S HN 0.566 nan 8.310 nan 0.000 0.457 147 M N 2.154 121.753 119.600 -0.002 0.000 2.460 147 M HA 0.006 4.487 4.480 0.002 0.000 0.263 147 M C 2.118 178.416 176.300 -0.004 0.000 1.071 147 M CA 1.390 56.691 55.300 0.001 0.000 1.096 147 M CB -0.557 32.054 32.600 0.019 0.000 1.408 147 M HN 0.791 nan 8.290 nan 0.000 0.463 148 A N 0.476 123.296 122.820 -0.000 0.000 2.076 148 A HA -0.059 4.263 4.320 0.002 0.000 0.220 148 A C 2.280 179.820 177.584 -0.073 0.000 1.160 148 A CA 1.680 53.712 52.037 -0.008 0.000 0.653 148 A CB -0.672 18.344 19.000 0.027 0.000 0.801 148 A HN 0.515 nan 8.150 nan 0.000 0.455 149 A N -0.867 121.889 122.820 -0.106 0.000 2.121 149 A HA -0.071 4.251 4.320 0.002 0.000 0.218 149 A C 1.788 179.343 177.584 -0.049 0.000 1.154 149 A CA 1.546 53.524 52.037 -0.097 0.000 0.679 149 A CB -0.206 18.736 19.000 -0.097 0.000 0.795 149 A HN 0.649 nan 8.150 nan 0.000 0.458 150 E N -1.134 119.047 120.200 -0.031 0.000 2.441 150 E HA 0.051 4.402 4.350 0.002 0.000 0.212 150 E C -0.370 176.225 176.600 -0.008 0.000 0.840 150 E CA -0.468 55.922 56.400 -0.017 0.000 1.143 150 E CB 0.140 29.833 29.700 -0.011 0.000 1.153 150 E HN 0.424 nan 8.360 nan 0.000 0.539 151 N N 2.037 120.736 118.700 -0.002 0.000 2.415 151 N HA 0.138 4.879 4.740 0.002 0.000 0.248 151 N C -0.573 174.944 175.510 0.011 0.000 1.271 151 N CA 0.482 53.536 53.050 0.006 0.000 0.913 151 N CB 0.565 39.063 38.487 0.019 0.000 1.129 151 N HN -0.112 nan 8.380 nan 0.000 0.444 152 K N 1.061 121.468 120.400 0.012 0.000 2.471 152 K HA 0.530 4.851 4.320 0.002 0.000 0.252 152 K C -0.772 175.840 176.600 0.020 0.000 0.938 152 K CA -0.698 55.600 56.287 0.018 0.000 0.796 152 K CB 1.517 34.023 32.500 0.010 0.000 1.161 152 K HN 0.439 nan 8.250 nan 0.000 0.425 153 N N 1.370 120.091 118.700 0.034 0.000 3.261 153 N HA 0.335 5.076 4.740 0.002 0.000 0.248 153 N C -1.554 173.985 175.510 0.048 0.000 1.498 153 N CA -0.656 52.413 53.050 0.032 0.000 0.884 153 N CB 1.114 39.619 38.487 0.030 0.000 1.428 153 N HN 0.521 nan 8.380 nan 0.000 0.517 154 I N 1.399 121.995 120.570 0.044 0.000 2.764 154 I HA 0.193 4.364 4.170 0.002 0.000 0.294 154 I C 0.238 176.399 176.117 0.073 0.000 1.045 154 I CA 0.051 61.386 61.300 0.057 0.000 1.340 154 I CB 0.251 38.276 38.000 0.041 0.000 1.436 154 I HN 0.594 nan 8.210 nan 0.000 0.567 155 N N 5.289 124.048 118.700 0.099 0.000 2.747 155 N HA -0.176 4.565 4.740 0.002 0.000 0.249 155 N C -0.252 175.322 175.510 0.107 0.000 1.107 155 N CA 0.800 53.913 53.050 0.104 0.000 0.707 155 N CB -0.633 37.896 38.487 0.070 0.000 1.054 155 N HN 0.535 nan 8.380 nan 0.000 0.555 156 M N -1.305 118.374 119.600 0.131 0.000 2.410 156 M HA 0.090 4.571 4.480 0.002 0.000 0.376 156 M C 1.809 178.208 176.300 0.165 0.000 1.051 156 M CA 0.467 55.856 55.300 0.148 0.000 0.949 156 M CB -0.325 32.355 32.600 0.134 0.000 1.577 156 M HN 0.200 nan 8.290 nan 0.000 0.560 157 T N -0.638 114.040 114.554 0.207 0.000 2.635 157 T HA -0.158 4.194 4.350 0.002 0.000 0.267 157 T C 1.956 176.800 174.700 0.240 0.000 1.040 157 T CA 2.471 64.736 62.100 0.275 0.000 1.156 157 T CB -0.583 68.520 68.868 0.390 0.000 0.863 157 T HN 0.397 nan 8.240 nan 0.000 0.430 158 S N 0.873 116.662 115.700 0.147 0.000 2.345 158 S HA -0.107 4.364 4.470 0.002 0.000 0.220 158 S C 1.964 176.451 174.600 -0.190 0.000 1.031 158 S CA 0.997 59.051 58.200 -0.243 0.000 0.996 158 S CB -1.181 61.890 63.200 -0.214 0.000 0.882 158 S HN 0.544 nan 8.310 nan 0.000 0.445 159 Y N 2.914 123.124 120.300 -0.150 0.000 2.089 159 Y HA 0.021 4.572 4.550 0.002 0.000 0.282 159 Y C 2.793 178.606 175.900 -0.146 0.000 1.139 159 Y CA 1.019 59.028 58.100 -0.152 0.000 1.123 159 Y CB -1.142 37.268 38.460 -0.085 0.000 0.980 159 Y HN 0.308 nan 8.280 nan 0.000 0.493 160 A N -0.472 122.279 122.820 -0.115 0.000 1.902 160 A HA -0.197 4.124 4.320 0.002 0.000 0.217 160 A C 2.465 179.942 177.584 -0.178 0.000 1.181 160 A CA 2.438 54.377 52.037 -0.165 0.000 0.623 160 A CB -1.350 17.645 19.000 -0.008 0.000 0.818 160 A HN 0.596 nan 8.150 nan 0.000 0.443 161 S N 0.466 116.105 115.700 -0.102 0.000 2.383 161 S HA -0.166 4.305 4.470 0.002 0.000 0.227 161 S C 2.138 176.602 174.600 -0.226 0.000 1.026 161 S CA 1.652 59.824 58.200 -0.048 0.000 0.981 161 S CB -0.935 62.363 63.200 0.164 0.000 0.818 161 S HN 0.906 nan 8.310 nan 0.000 0.472 162 S N 2.309 117.670 115.700 -0.566 0.000 2.382 162 S HA -0.004 4.467 4.470 0.002 0.000 0.228 162 S C 1.859 176.126 174.600 -0.555 0.000 1.027 162 S CA 0.648 58.261 58.200 -0.978 0.000 0.991 162 S CB -0.441 62.001 63.200 -1.263 0.000 0.823 162 S HN 0.334 nan 8.310 nan 0.000 0.469 163 K N 1.841 121.945 120.400 -0.494 0.000 2.155 163 K HA 0.239 4.560 4.320 0.002 0.000 0.203 163 K C 2.433 178.896 176.600 -0.227 0.000 1.052 163 K CA 1.140 57.193 56.287 -0.390 0.000 0.948 163 K CB -0.938 31.257 32.500 -0.507 0.000 0.728 163 K HN 0.518 nan 8.250 nan 0.000 0.448 164 A N 1.387 124.096 122.820 -0.186 0.000 1.930 164 A HA -0.032 4.289 4.320 0.002 0.000 0.217 164 A C 2.383 179.951 177.584 -0.025 0.000 1.175 164 A CA 1.755 53.742 52.037 -0.083 0.000 0.627 164 A CB -0.431 18.533 19.000 -0.059 0.000 0.815 164 A HN 0.269 nan 8.150 nan 0.000 0.443 165 A N 0.053 122.839 122.820 -0.056 0.000 1.877 165 A HA 0.163 4.484 4.320 0.002 0.000 0.216 165 A C 2.520 180.130 177.584 0.043 0.000 1.186 165 A CA 2.069 54.113 52.037 0.011 0.000 0.620 165 A CB -1.071 17.917 19.000 -0.020 0.000 0.822 165 A HN 1.029 nan 8.150 nan 0.000 0.443 166 A N -0.513 122.303 122.820 -0.007 0.000 1.902 166 A HA -0.087 4.234 4.320 0.002 0.000 0.217 166 A C 2.447 180.098 177.584 0.112 0.000 1.181 166 A CA 2.154 54.251 52.037 0.100 0.000 0.623 166 A CB -0.913 18.070 19.000 -0.029 0.000 0.818 166 A HN 0.460 nan 8.150 nan 0.000 0.443 167 S N -1.300 114.421 115.700 0.035 0.000 2.368 167 S HA -0.173 4.298 4.470 0.002 0.000 0.225 167 S C 1.961 176.638 174.600 0.128 0.000 1.030 167 S CA 1.614 59.848 58.200 0.055 0.000 0.999 167 S CB -0.465 62.749 63.200 0.023 0.000 0.844 167 S HN 0.797 nan 8.310 nan 0.000 0.459 168 H N 1.015 120.106 119.070 0.036 0.000 2.462 168 H HA 0.231 4.788 4.556 0.002 0.000 0.292 168 H C 1.896 177.268 175.328 0.073 0.000 1.049 168 H CA 0.754 56.828 56.048 0.044 0.000 1.334 168 H CB -0.350 29.425 29.762 0.022 0.000 1.404 168 H HN 0.216 nan 8.280 nan 0.000 0.544 169 L N -0.603 120.667 121.223 0.078 0.000 2.012 169 L HA -0.197 4.144 4.340 0.002 0.000 0.210 169 L C 2.136 179.066 176.870 0.100 0.000 1.073 169 L CA 1.247 56.129 54.840 0.069 0.000 0.748 169 L CB -0.327 41.836 42.059 0.173 0.000 0.891 169 L HN 0.205 nan 8.230 nan 0.000 0.431 170 V N -0.001 120.023 119.914 0.183 0.000 2.282 170 V HA -0.344 3.777 4.120 0.002 0.000 0.249 170 V C 2.569 178.710 176.094 0.078 0.000 1.057 170 V CA 2.011 64.415 62.300 0.173 0.000 1.032 170 V CB -0.666 31.243 31.823 0.143 0.000 0.645 170 V HN 0.483 nan 8.190 nan 0.000 0.447 171 R N 0.023 120.531 120.500 0.014 0.000 2.096 171 R HA -0.108 4.233 4.340 0.002 0.000 0.235 171 R C 2.162 178.495 176.300 0.055 0.000 1.127 171 R CA 1.530 57.636 56.100 0.010 0.000 0.968 171 R CB -0.391 29.888 30.300 -0.035 0.000 0.861 171 R HN 0.603 nan 8.270 nan 0.000 0.440 172 N N 0.400 119.060 118.700 -0.066 0.000 2.251 172 N HA -0.033 4.708 4.740 0.002 0.000 0.181 172 N C 1.848 177.439 175.510 0.134 0.000 1.019 172 N CA 0.926 53.979 53.050 0.005 0.000 0.862 172 N CB 0.012 38.415 38.487 -0.141 0.000 0.992 172 N HN 0.170 nan 8.380 nan 0.000 0.429 173 M N 1.114 120.771 119.600 0.095 0.000 2.202 173 M HA -0.124 4.357 4.480 0.002 0.000 0.262 173 M C 2.239 178.596 176.300 0.095 0.000 1.063 173 M CA 1.126 56.490 55.300 0.107 0.000 1.097 173 M CB -0.211 32.445 32.600 0.094 0.000 1.382 173 M HN 0.134 nan 8.290 nan 0.000 0.413 174 A N -0.235 122.633 122.820 0.080 0.000 1.986 174 A HA -0.190 4.131 4.320 0.002 0.000 0.220 174 A C 1.780 179.303 177.584 -0.102 0.000 1.171 174 A CA 1.606 53.628 52.037 -0.025 0.000 0.640 174 A CB -0.889 18.063 19.000 -0.080 0.000 0.811 174 A HN 0.437 nan 8.150 nan 0.000 0.451 175 F N 0.173 120.111 119.950 -0.021 0.000 2.149 175 F HA -0.053 4.475 4.527 0.002 0.000 0.294 175 F C 2.039 177.838 175.800 -0.003 0.000 1.095 175 F CA 1.821 59.812 58.000 -0.015 0.000 1.276 175 F CB -0.529 38.460 39.000 -0.018 0.000 1.023 175 F HN 0.253 nan 8.300 nan 0.000 0.480 176 D N -0.125 120.386 120.400 0.185 0.000 2.117 176 D HA -0.153 4.489 4.640 0.002 0.000 0.197 176 D C 1.766 178.101 176.300 0.058 0.000 0.987 176 D CA 1.038 55.105 54.000 0.112 0.000 0.829 176 D CB -0.128 40.733 40.800 0.102 0.000 0.961 176 D HN 0.061 nan 8.370 nan 0.000 0.460 177 L N 0.082 121.326 121.223 0.036 0.000 2.567 177 L HA 0.261 4.602 4.340 0.002 0.000 0.225 177 L C 2.338 179.198 176.870 -0.017 0.000 1.119 177 L CA 0.611 55.455 54.840 0.006 0.000 0.871 177 L CB -0.961 41.099 42.059 0.002 0.000 1.036 177 L HN 0.047 nan 8.230 nan 0.000 0.459 178 G N 0.412 109.187 108.800 -0.042 0.000 2.432 178 G HA2 -0.251 3.711 3.960 0.002 0.000 0.219 178 G HA3 -0.251 3.711 3.960 0.002 0.000 0.219 178 G C 1.373 176.253 174.900 -0.034 0.000 1.135 178 G CA 0.816 45.872 45.100 -0.073 0.000 0.767 178 G HN 0.623 nan 8.290 nan 0.000 0.550 179 E N 0.394 120.587 120.200 -0.012 0.000 2.204 179 E HA -0.074 4.277 4.350 0.002 0.000 0.194 179 E C 1.445 178.046 176.600 0.001 0.000 0.989 179 E CA 0.682 57.084 56.400 0.003 0.000 0.824 179 E CB -0.075 29.636 29.700 0.017 0.000 0.756 179 E HN 0.217 nan 8.360 nan 0.000 0.477 180 K N 0.972 121.370 120.400 -0.003 0.000 2.404 180 K HA 0.028 4.349 4.320 0.002 0.000 0.194 180 K C 0.424 177.019 176.600 -0.008 0.000 1.023 180 K CA 0.061 56.345 56.287 -0.005 0.000 1.094 180 K CB -0.199 32.297 32.500 -0.007 0.000 0.841 180 K HN 0.212 nan 8.250 nan 0.000 0.523 181 N N 0.992 119.687 118.700 -0.009 0.000 2.780 181 N HA -0.187 4.554 4.740 0.002 0.000 0.248 181 N C -1.029 174.473 175.510 -0.013 0.000 1.102 181 N CA 0.312 53.357 53.050 -0.008 0.000 0.697 181 N CB -0.988 37.497 38.487 -0.003 0.000 1.028 181 N HN 0.235 nan 8.380 nan 0.000 0.554 182 I N 1.486 122.046 120.570 -0.017 0.000 2.377 182 I HA 0.307 4.479 4.170 0.002 0.000 0.293 182 I C 0.801 176.904 176.117 -0.024 0.000 0.987 182 I CA -0.552 60.739 61.300 -0.015 0.000 1.185 182 I CB 1.437 39.431 38.000 -0.010 0.000 1.341 182 I HN -0.071 nan 8.210 nan 0.000 0.455 183 R N 4.751 125.238 120.500 -0.022 0.000 2.428 183 R HA 0.723 5.064 4.340 0.002 0.000 0.294 183 R C -1.198 175.098 176.300 -0.007 0.000 1.000 183 R CA -0.776 55.304 56.100 -0.034 0.000 0.960 183 R CB 2.100 32.374 30.300 -0.044 0.000 1.076 183 R HN 0.336 nan 8.270 nan 0.000 0.475 184 V N 2.668 122.579 119.914 -0.004 0.000 2.577 184 V HA 0.393 4.514 4.120 0.002 0.000 0.303 184 V C -0.677 175.440 176.094 0.038 0.000 1.042 184 V CA -0.861 61.468 62.300 0.047 0.000 0.872 184 V CB 1.805 33.676 31.823 0.080 0.000 0.998 184 V HN 0.878 nan 8.190 nan 0.000 0.423 185 N N 1.519 120.247 118.700 0.047 0.000 2.902 185 N HA 0.887 5.629 4.740 0.002 0.000 0.268 185 N C -0.397 175.123 175.510 0.017 0.000 1.450 185 N CA -0.566 52.502 53.050 0.029 0.000 0.819 185 N CB 2.307 40.805 38.487 0.017 0.000 1.540 185 N HN 0.913 nan 8.380 nan 0.000 0.545 186 G N -0.409 108.392 108.800 0.002 0.000 2.690 186 G HA2 0.746 4.708 3.960 0.002 0.000 0.291 186 G HA3 0.746 4.708 3.960 0.002 0.000 0.291 186 G C -1.637 173.254 174.900 -0.016 0.000 1.403 186 G CA -0.405 44.673 45.100 -0.037 0.000 0.864 186 G HN 0.405 nan 8.290 nan 0.000 0.480 187 I N 0.551 121.101 120.570 -0.034 0.000 2.498 187 I HA 0.559 4.730 4.170 0.002 0.000 0.290 187 I C 0.019 176.118 176.117 -0.030 0.000 1.032 187 I CA -1.021 60.272 61.300 -0.011 0.000 1.073 187 I CB 2.406 40.408 38.000 0.003 0.000 1.251 187 I HN 0.597 nan 8.210 nan 0.000 0.426 188 A N 8.096 130.907 122.820 -0.016 0.000 2.394 188 A HA 0.746 5.067 4.320 0.002 0.000 0.333 188 A C -2.714 174.868 177.584 -0.004 0.000 1.397 188 A CA -1.504 50.521 52.037 -0.020 0.000 0.884 188 A CB 0.028 19.017 19.000 -0.019 0.000 1.147 188 A HN 0.285 nan 8.150 nan 0.000 0.505 189 P HA 0.423 nan 4.420 nan 0.000 0.284 189 P C 0.771 178.083 177.300 0.019 0.000 1.258 189 P CA -0.035 63.070 63.100 0.009 0.000 0.824 189 P CB 1.532 33.237 31.700 0.008 0.000 1.038 190 G N 0.741 109.552 108.800 0.020 0.000 2.783 190 G HA2 0.452 4.413 3.960 0.002 0.000 0.182 190 G HA3 0.452 4.413 3.960 0.002 0.000 0.182 190 G C -0.596 174.319 174.900 0.025 0.000 1.516 190 G CA -0.457 44.658 45.100 0.026 0.000 1.079 190 G HN 0.589 nan 8.290 nan 0.000 0.573 191 A N -0.180 122.654 122.820 0.023 0.000 2.396 191 A HA 0.514 4.835 4.320 0.002 0.000 0.279 191 A C -0.309 177.281 177.584 0.009 0.000 1.165 191 A CA -0.058 51.988 52.037 0.016 0.000 0.824 191 A CB -0.256 18.753 19.000 0.015 0.000 1.100 191 A HN 0.313 nan 8.150 nan 0.000 0.516 192 I N 3.628 124.202 120.570 0.005 0.000 2.378 192 I HA 0.157 4.329 4.170 0.002 0.000 0.291 192 I C 0.055 176.171 176.117 -0.003 0.000 0.992 192 I CA -1.012 60.289 61.300 0.002 0.000 1.154 192 I CB 1.498 39.498 38.000 0.001 0.000 1.315 192 I HN 0.400 nan 8.210 nan 0.000 0.448 193 L N 6.855 128.077 121.223 -0.003 0.000 2.699 193 L HA 0.077 4.418 4.340 0.002 0.000 0.283 193 L C 0.670 177.536 176.870 -0.006 0.000 1.166 193 L CA 0.877 55.714 54.840 -0.005 0.000 1.043 193 L CB -1.271 40.786 42.059 -0.003 0.000 1.369 193 L HN 0.882 nan 8.230 nan 0.000 0.462 194 T N -1.752 112.796 114.554 -0.009 0.000 2.812 194 T HA 0.344 4.695 4.350 0.002 0.000 0.294 194 T C 0.732 175.424 174.700 -0.013 0.000 1.159 194 T CA -0.795 61.298 62.100 -0.011 0.000 1.008 194 T CB 1.619 70.479 68.868 -0.013 0.000 1.289 194 T HN 0.272 nan 8.240 nan 0.000 0.514 195 D N 0.306 120.698 120.400 -0.013 0.000 2.218 195 D HA 0.006 4.647 4.640 0.002 0.000 0.204 195 D C 2.244 178.530 176.300 -0.023 0.000 0.976 195 D CA 1.460 55.450 54.000 -0.015 0.000 0.853 195 D CB -0.523 40.270 40.800 -0.012 0.000 0.939 195 D HN 0.711 nan 8.370 nan 0.000 0.481 196 A N 0.907 123.711 122.820 -0.027 0.000 1.877 196 A HA -0.153 4.168 4.320 0.002 0.000 0.216 196 A C 2.180 179.735 177.584 -0.048 0.000 1.186 196 A CA 1.006 53.018 52.037 -0.041 0.000 0.620 196 A CB -0.695 18.279 19.000 -0.043 0.000 0.822 196 A HN 0.245 nan 8.150 nan 0.000 0.443 197 L N -0.196 121.005 121.223 -0.038 0.000 2.056 197 L HA -0.082 4.259 4.340 0.002 0.000 0.207 197 L C 2.186 179.039 176.870 -0.029 0.000 1.078 197 L CA 2.051 56.870 54.840 -0.035 0.000 0.749 197 L CB -0.421 41.625 42.059 -0.022 0.000 0.901 197 L HN 0.305 nan 8.230 nan 0.000 0.433 198 K N -0.537 119.849 120.400 -0.023 0.000 2.211 198 K HA -0.130 4.191 4.320 0.002 0.000 0.204 198 K C 2.035 178.622 176.600 -0.021 0.000 1.047 198 K CA 1.443 57.719 56.287 -0.019 0.000 0.935 198 K CB -0.301 32.191 32.500 -0.014 0.000 0.728 198 K HN 0.598 nan 8.250 nan 0.000 0.452 199 S N -0.211 115.472 115.700 -0.028 0.000 2.522 199 S HA -0.022 4.450 4.470 0.002 0.000 0.227 199 S C 1.676 176.257 174.600 -0.032 0.000 0.986 199 S CA 0.433 58.615 58.200 -0.029 0.000 0.929 199 S CB 0.475 63.655 63.200 -0.034 0.000 0.769 199 S HN 0.081 nan 8.310 nan 0.000 0.529 200 V N -0.138 119.754 119.914 -0.036 0.000 3.548 200 V HA 0.515 4.636 4.120 0.002 0.000 0.279 200 V C 0.289 176.368 176.094 -0.025 0.000 1.446 200 V CA -0.331 61.947 62.300 -0.037 0.000 1.023 200 V CB 0.448 32.235 31.823 -0.060 0.000 0.820 200 V HN 0.538 nan 8.190 nan 0.000 0.438 201 I N 0.922 121.479 120.570 -0.021 0.000 2.677 201 I HA 0.468 4.639 4.170 0.002 0.000 0.305 201 I C 0.357 176.468 176.117 -0.009 0.000 0.988 201 I CA 0.347 61.640 61.300 -0.013 0.000 1.260 201 I CB 2.009 40.002 38.000 -0.011 0.000 1.410 201 I HN 0.390 nan 8.210 nan 0.000 0.523 202 T N 1.844 116.395 114.554 -0.005 0.000 2.864 202 T HA 0.465 4.816 4.350 0.002 0.000 0.299 202 T C -2.246 172.452 174.700 -0.003 0.000 1.166 202 T CA -1.377 60.721 62.100 -0.004 0.000 1.007 202 T CB 1.717 70.584 68.868 -0.002 0.000 1.219 202 T HN 0.342 nan 8.240 nan 0.000 0.506 203 P HA -0.102 nan 4.420 nan 0.000 0.215 203 P C 0.947 178.244 177.300 -0.005 0.000 1.153 203 P CA 1.404 64.501 63.100 -0.005 0.000 0.853 203 P CB 0.186 31.883 31.700 -0.005 0.000 0.788 204 E N 0.190 120.389 120.200 -0.002 0.000 2.051 204 E HA -0.124 4.227 4.350 0.002 0.000 0.192 204 E C 2.281 178.883 176.600 0.004 0.000 0.991 204 E CA 1.044 57.444 56.400 0.000 0.000 0.799 204 E CB -1.002 28.700 29.700 0.004 0.000 0.748 204 E HN 0.265 nan 8.360 nan 0.000 0.449 205 I N 1.002 121.576 120.570 0.007 0.000 2.286 205 I HA -0.265 3.906 4.170 0.002 0.000 0.248 205 I C 2.582 178.706 176.117 0.010 0.000 1.115 205 I CA 1.203 62.511 61.300 0.015 0.000 1.392 205 I CB -0.276 37.731 38.000 0.012 0.000 1.065 205 I HN 0.197 nan 8.210 nan 0.000 0.418 206 E N 0.675 120.876 120.200 0.001 0.000 2.051 206 E HA -0.255 4.096 4.350 0.002 0.000 0.192 206 E C 2.211 178.801 176.600 -0.016 0.000 0.991 206 E CA 1.239 57.636 56.400 -0.005 0.000 0.799 206 E CB 0.136 29.832 29.700 -0.007 0.000 0.748 206 E HN 0.435 nan 8.360 nan 0.000 0.449 207 Q N 0.870 120.657 119.800 -0.021 0.000 2.050 207 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 207 Q C 2.109 178.065 176.000 -0.073 0.000 0.980 207 Q CA 1.601 57.380 55.803 -0.041 0.000 0.840 207 Q CB -0.663 28.055 28.738 -0.034 0.000 0.898 207 Q HN 0.334 nan 8.270 nan 0.000 0.424 208 K N 0.488 120.858 120.400 -0.050 0.000 2.063 208 K HA -0.132 4.189 4.320 0.002 0.000 0.208 208 K C 2.142 178.680 176.600 -0.103 0.000 1.048 208 K CA 1.424 57.669 56.287 -0.071 0.000 0.928 208 K CB -0.157 32.377 32.500 0.058 0.000 0.713 208 K HN 0.146 nan 8.250 nan 0.000 0.442 209 M N 0.864 120.465 119.600 0.002 0.000 2.080 209 M HA -0.171 4.310 4.480 0.002 0.000 0.260 209 M C 2.285 178.571 176.300 -0.023 0.000 1.068 209 M CA 1.608 56.931 55.300 0.039 0.000 1.109 209 M CB -0.263 32.356 32.600 0.032 0.000 1.342 209 M HN 0.190 nan 8.290 nan 0.000 0.405 210 L N -0.474 120.714 121.223 -0.059 0.000 2.141 210 L HA -0.214 4.127 4.340 0.002 0.000 0.209 210 L C 2.405 179.201 176.870 -0.123 0.000 1.094 210 L CA 1.127 55.928 54.840 -0.065 0.000 0.763 210 L CB -0.548 41.481 42.059 -0.051 0.000 0.908 210 L HN 0.392 nan 8.230 nan 0.000 0.437 211 Q N -0.764 118.888 119.800 -0.246 0.000 2.170 211 Q HA -0.156 4.185 4.340 0.002 0.000 0.203 211 Q C 1.081 176.837 176.000 -0.405 0.000 0.976 211 Q CA 1.008 56.591 55.803 -0.367 0.000 0.858 211 Q CB 0.054 28.472 28.738 -0.533 0.000 0.907 211 Q HN 0.595 nan 8.270 nan 0.000 0.433 212 H N -0.842 118.229 119.070 0.002 0.000 2.507 212 H HA 0.241 4.797 4.556 0.000 0.000 0.294 212 H C -0.283 175.047 175.328 0.003 0.000 1.064 212 H CA 0.233 56.283 56.048 0.003 0.000 1.138 212 H CB 0.355 30.120 29.762 0.004 0.000 1.515 212 H HN -0.048 nan 8.280 nan 0.000 0.547 213 T N 2.178 116.755 114.554 0.039 0.000 2.864 213 T HA 0.174 4.525 4.350 0.002 0.000 0.310 213 T C -1.737 172.971 174.700 0.014 0.000 1.040 213 T CA -1.293 60.826 62.100 0.032 0.000 0.977 213 T CB 2.545 71.424 68.868 0.019 0.000 0.976 213 T HN -0.018 nan 8.240 nan 0.000 0.459 214 P HA -0.029 nan 4.420 nan 0.000 0.214 214 P C 0.366 177.668 177.300 0.003 0.000 1.163 214 P CA 0.823 63.930 63.100 0.011 0.000 0.889 214 P CB 0.106 31.814 31.700 0.013 0.000 0.790 215 I N 0.417 120.989 120.570 0.004 0.000 2.243 215 I HA 0.090 4.261 4.170 0.002 0.000 0.297 215 I C 0.850 176.967 176.117 -0.002 0.000 1.161 215 I CA -0.492 60.808 61.300 -0.000 0.000 1.298 215 I CB -0.944 37.056 38.000 0.000 0.000 1.475 215 I HN -0.053 nan 8.210 nan 0.000 0.561 216 R N 7.756 128.253 120.500 -0.006 0.000 2.808 216 R HA 0.075 4.416 4.340 0.002 0.000 0.248 216 R C -0.181 176.113 176.300 -0.010 0.000 1.539 216 R CA 0.198 56.292 56.100 -0.010 0.000 1.071 216 R CB -0.177 30.113 30.300 -0.016 0.000 1.172 216 R HN 0.708 nan 8.270 nan 0.000 0.579 217 R N 0.786 121.282 120.500 -0.006 0.000 2.753 217 R HA 0.196 4.537 4.340 0.002 0.000 0.272 217 R C -1.812 174.487 176.300 -0.002 0.000 1.034 217 R CA -1.095 55.002 56.100 -0.005 0.000 0.869 217 R CB 0.297 30.595 30.300 -0.004 0.000 1.264 217 R HN 0.010 nan 8.270 nan 0.000 0.481 218 L N 1.126 122.349 121.223 -0.002 0.000 2.456 218 L HA 0.545 4.886 4.340 0.002 0.000 0.257 218 L C 1.017 177.889 176.870 0.003 0.000 1.162 218 L CA 0.748 55.589 54.840 0.002 0.000 0.808 218 L CB 1.135 43.194 42.059 0.000 0.000 1.136 218 L HN 0.888 nan 8.230 nan 0.000 0.466 219 G N 0.665 109.468 108.800 0.005 0.000 2.572 219 G HA2 0.438 4.400 3.960 0.002 0.000 0.261 219 G HA3 0.438 4.400 3.960 0.002 0.000 0.261 219 G C -0.665 174.236 174.900 0.003 0.000 1.197 219 G CA -0.354 44.749 45.100 0.005 0.000 0.870 219 G HN 0.437 nan 8.290 nan 0.000 0.548 220 Q N 0.032 119.834 119.800 0.004 0.000 2.377 220 Q HA 0.284 4.625 4.340 0.002 0.000 0.271 220 Q C -1.884 174.117 176.000 0.003 0.000 1.077 220 Q CA -1.926 53.879 55.803 0.003 0.000 0.820 220 Q CB 2.392 31.133 28.738 0.005 0.000 1.347 220 Q HN 0.160 nan 8.270 nan 0.000 0.444 221 P HA -0.184 nan 4.420 nan 0.000 0.219 221 P C 1.068 178.369 177.300 0.003 0.000 1.146 221 P CA 1.248 64.346 63.100 -0.003 0.000 0.808 221 P CB 0.544 32.239 31.700 -0.009 0.000 0.779 222 Q N -0.005 119.800 119.800 0.009 0.000 2.167 222 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 222 Q C 1.609 177.625 176.000 0.027 0.000 0.970 222 Q CA 1.592 57.407 55.803 0.020 0.000 0.855 222 Q CB -0.950 27.800 28.738 0.020 0.000 0.911 222 Q HN 0.213 nan 8.270 nan 0.000 0.438 223 D N -0.248 120.164 120.400 0.020 0.000 2.117 223 D HA -0.154 4.488 4.640 0.002 0.000 0.197 223 D C 1.571 177.889 176.300 0.030 0.000 0.987 223 D CA 1.029 55.042 54.000 0.022 0.000 0.829 223 D CB 0.036 40.844 40.800 0.014 0.000 0.961 223 D HN 0.315 nan 8.370 nan 0.000 0.460 224 I N 1.200 121.784 120.570 0.023 0.000 2.353 224 I HA -0.097 4.074 4.170 0.002 0.000 0.248 224 I C 2.549 178.689 176.117 0.038 0.000 1.119 224 I CA 0.379 61.693 61.300 0.023 0.000 1.417 224 I CB -1.382 36.618 38.000 0.001 0.000 1.078 224 I HN -0.144 nan 8.210 nan 0.000 0.421 225 A N 1.365 124.206 122.820 0.036 0.000 1.933 225 A HA -0.191 4.130 4.320 0.002 0.000 0.218 225 A C 2.097 179.763 177.584 0.137 0.000 1.175 225 A CA 1.604 53.678 52.037 0.061 0.000 0.628 225 A CB -0.645 18.382 19.000 0.045 0.000 0.814 225 A HN 0.396 nan 8.150 nan 0.000 0.444 226 N N 0.593 119.359 118.700 0.109 0.000 2.120 226 N HA -0.124 4.617 4.740 0.002 0.000 0.188 226 N C 1.874 177.482 175.510 0.163 0.000 1.024 226 N CA 1.647 54.771 53.050 0.124 0.000 0.852 226 N CB -0.571 37.964 38.487 0.079 0.000 1.003 226 N HN 0.478 nan 8.380 nan 0.000 0.424 227 A N 0.890 123.794 122.820 0.139 0.000 1.930 227 A HA 0.116 4.437 4.320 0.002 0.000 0.217 227 A C 2.365 180.083 177.584 0.223 0.000 1.175 227 A CA 1.683 53.823 52.037 0.172 0.000 0.627 227 A CB -0.720 18.346 19.000 0.110 0.000 0.815 227 A HN 0.305 nan 8.150 nan 0.000 0.443 228 A N -0.316 122.623 122.820 0.198 0.000 1.902 228 A HA -0.048 4.273 4.320 0.002 0.000 0.217 228 A C 2.126 179.943 177.584 0.389 0.000 1.181 228 A CA 1.757 53.945 52.037 0.251 0.000 0.623 228 A CB -0.634 18.460 19.000 0.157 0.000 0.818 228 A HN 0.675 nan 8.150 nan 0.000 0.443 229 L N -1.336 120.127 121.223 0.400 0.000 1.994 229 L HA -0.118 4.223 4.340 0.002 0.000 0.208 229 L C 2.216 179.138 176.870 0.087 0.000 1.071 229 L CA 2.509 57.470 54.840 0.201 0.000 0.745 229 L CB -0.931 41.232 42.059 0.174 0.000 0.892 229 L HN 0.436 nan 8.230 nan 0.000 0.431 230 F N -0.044 119.939 119.950 0.055 0.000 2.065 230 F HA -0.259 4.270 4.527 0.002 0.000 0.298 230 F C 2.118 177.938 175.800 0.032 0.000 1.112 230 F CA 2.084 60.105 58.000 0.035 0.000 1.212 230 F CB -0.570 38.458 39.000 0.047 0.000 0.975 230 F HN 0.075 nan 8.300 nan 0.000 0.476 231 L N -0.670 120.493 121.223 -0.099 0.000 2.191 231 L HA -0.273 4.068 4.340 0.002 0.000 0.212 231 L C 2.201 178.972 176.870 -0.165 0.000 1.103 231 L CA 1.099 55.831 54.840 -0.179 0.000 0.769 231 L CB -0.825 41.261 42.059 0.045 0.000 0.908 231 L HN 0.309 nan 8.230 nan 0.000 0.438 232 C N -1.034 118.214 119.300 -0.087 0.000 2.791 232 C HA 0.109 4.570 4.460 0.002 0.000 0.270 232 C C 1.712 176.591 174.990 -0.185 0.000 1.257 232 C CA -0.408 58.558 59.018 -0.087 0.000 1.699 232 C CB -0.969 26.780 27.740 0.016 0.000 1.904 232 C HN 0.522 nan 8.230 nan 0.000 0.603 233 S N 1.346 116.904 115.700 -0.236 0.000 2.652 233 S HA 0.333 4.804 4.470 0.002 0.000 0.270 233 S C -1.965 172.513 174.600 -0.203 0.000 1.243 233 S CA -0.707 57.362 58.200 -0.218 0.000 0.999 233 S CB 0.988 64.079 63.200 -0.182 0.000 0.973 233 S HN -0.003 nan 8.310 nan 0.000 0.544 234 P HA 0.067 nan 4.420 nan 0.000 0.225 234 P C 1.179 178.414 177.300 -0.108 0.000 1.148 234 P CA 1.215 64.249 63.100 -0.110 0.000 0.779 234 P CB -0.192 31.455 31.700 -0.087 0.000 0.780 235 A N -0.155 122.587 122.820 -0.130 0.000 2.121 235 A HA 0.103 4.424 4.320 0.002 0.000 0.218 235 A C 1.783 179.275 177.584 -0.153 0.000 1.154 235 A CA 1.449 53.445 52.037 -0.068 0.000 0.679 235 A CB -0.922 18.114 19.000 0.060 0.000 0.795 235 A HN 0.209 nan 8.150 nan 0.000 0.458 236 A N 0.078 122.682 122.820 -0.360 0.000 2.793 236 A HA 0.445 4.766 4.320 0.002 0.000 0.301 236 A C 1.504 179.010 177.584 -0.130 0.000 1.172 236 A CA 0.608 52.427 52.037 -0.364 0.000 0.973 236 A CB -0.643 17.903 19.000 -0.757 0.000 1.164 236 A HN 0.667 nan 8.150 nan 0.000 0.542 237 S N -1.918 113.759 115.700 -0.038 0.000 2.469 237 S HA -0.150 4.321 4.470 0.002 0.000 0.238 237 S C 0.883 175.578 174.600 0.158 0.000 0.998 237 S CA 0.842 59.060 58.200 0.030 0.000 0.957 237 S CB -0.360 62.857 63.200 0.029 0.000 0.764 237 S HN 0.728 nan 8.310 nan 0.000 0.514 238 W N 1.884 123.150 121.300 -0.055 0.000 2.771 238 W HA 0.529 5.190 4.660 0.002 0.000 0.412 238 W C -1.018 175.485 176.519 -0.027 0.000 0.965 238 W CA -1.068 56.255 57.345 -0.037 0.000 2.045 238 W CB 0.443 29.893 29.460 -0.018 0.000 1.176 238 W HN -0.078 nan 8.180 nan 0.000 0.634 239 V N 2.327 122.219 119.914 -0.038 0.000 2.334 239 V HA 0.565 4.686 4.120 0.002 0.000 0.281 239 V C -0.008 176.012 176.094 -0.124 0.000 1.016 239 V CA -0.526 61.719 62.300 -0.092 0.000 0.832 239 V CB 1.050 32.865 31.823 -0.014 0.000 0.999 239 V HN -0.079 nan 8.190 nan 0.000 0.439 240 S N 2.891 118.487 115.700 -0.175 0.000 2.550 240 S HA 0.678 5.149 4.470 0.002 0.000 0.270 240 S C 0.639 175.161 174.600 -0.130 0.000 1.145 240 S CA 0.483 58.597 58.200 -0.144 0.000 0.852 240 S CB 1.740 64.827 63.200 -0.188 0.000 1.119 240 S HN 1.803 nan 8.310 nan 0.000 0.465 241 G N 2.121 110.881 108.800 -0.067 0.000 2.189 241 G HA2 -0.191 3.770 3.960 0.002 0.000 0.267 241 G HA3 -0.191 3.770 3.960 0.002 0.000 0.267 241 G C -0.139 174.761 174.900 -0.001 0.000 0.975 241 G CA 0.457 45.543 45.100 -0.024 0.000 0.644 241 G HN 0.643 nan 8.290 nan 0.000 0.537 242 Q N -0.156 119.639 119.800 -0.009 0.000 2.227 242 Q HA 0.681 5.022 4.340 0.002 0.000 0.245 242 Q C 0.338 176.352 176.000 0.024 0.000 0.926 242 Q CA -0.494 55.316 55.803 0.011 0.000 0.895 242 Q CB 1.556 30.301 28.738 0.012 0.000 1.230 242 Q HN 0.326 nan 8.270 nan 0.000 0.450 243 I N 2.856 123.443 120.570 0.028 0.000 2.411 243 I HA 0.216 4.387 4.170 0.002 0.000 0.284 243 I C -0.610 175.523 176.117 0.027 0.000 1.012 243 I CA -0.886 60.428 61.300 0.022 0.000 1.119 243 I CB 1.278 39.289 38.000 0.018 0.000 1.261 243 I HN 0.412 nan 8.210 nan 0.000 0.448 244 L N 6.884 128.128 121.223 0.034 0.000 2.275 244 L HA 0.491 4.832 4.340 0.002 0.000 0.288 244 L C 0.125 177.010 176.870 0.025 0.000 1.046 244 L CA 0.445 55.309 54.840 0.040 0.000 0.805 244 L CB 1.419 43.519 42.059 0.069 0.000 1.193 244 L HN 0.512 nan 8.230 nan 0.000 0.426 245 T N 4.749 119.315 114.554 0.020 0.000 2.767 245 T HA 0.515 4.866 4.350 0.002 0.000 0.288 245 T C -0.561 174.148 174.700 0.014 0.000 0.963 245 T CA -0.326 61.782 62.100 0.014 0.000 1.019 245 T CB 1.080 69.955 68.868 0.011 0.000 0.923 245 T HN 0.360 nan 8.240 nan 0.000 0.468 246 V N 4.028 123.950 119.914 0.014 0.000 2.326 246 V HA 0.453 4.574 4.120 0.002 0.000 0.281 246 V C 0.575 176.677 176.094 0.013 0.000 1.015 246 V CA -0.513 61.795 62.300 0.013 0.000 0.823 246 V CB 1.025 32.857 31.823 0.016 0.000 1.009 246 V HN 1.095 nan 8.190 nan 0.000 0.436 247 S N 1.524 117.231 115.700 0.012 0.000 2.904 247 S HA 0.325 4.796 4.470 0.002 0.000 0.260 247 S C 1.202 175.811 174.600 0.016 0.000 1.000 247 S CA 0.434 58.643 58.200 0.016 0.000 1.274 247 S CB 0.698 63.909 63.200 0.018 0.000 1.196 247 S HN 1.695 nan 8.310 nan 0.000 0.678 248 G N 1.235 110.042 108.800 0.011 0.000 2.166 248 G HA2 0.085 4.047 3.960 0.002 0.000 0.260 248 G HA3 0.085 4.047 3.960 0.002 0.000 0.260 248 G C 1.339 176.247 174.900 0.012 0.000 0.986 248 G CA 0.636 45.742 45.100 0.010 0.000 0.683 248 G HN 2.021 nan 8.290 nan 0.000 0.527 249 G N -2.196 106.612 108.800 0.013 0.000 2.159 249 G HA2 0.217 4.179 3.960 0.002 0.000 0.256 249 G HA3 0.217 4.179 3.960 0.002 0.000 0.256 249 G C 1.327 176.241 174.900 0.023 0.000 0.977 249 G CA 1.062 46.171 45.100 0.015 0.000 0.652 249 G HN 2.167 nan 8.290 nan 0.000 0.531 250 G N -1.845 106.973 108.800 0.029 0.000 3.209 250 G HA2 0.808 4.769 3.960 0.002 0.000 0.236 250 G HA3 0.808 4.769 3.960 0.002 0.000 0.236 250 G C -1.074 173.853 174.900 0.043 0.000 1.329 250 G CA -0.002 45.124 45.100 0.045 0.000 1.015 250 G HN 1.045 nan 8.290 nan 0.000 0.571 251 V N -0.085 119.867 119.914 0.062 0.000 2.760 251 V HA 0.516 4.637 4.120 0.002 0.000 0.309 251 V C -1.247 174.892 176.094 0.075 0.000 1.077 251 V CA -0.643 61.685 62.300 0.046 0.000 0.910 251 V CB 1.792 33.623 31.823 0.012 0.000 1.008 251 V HN 0.683 nan 8.190 nan 0.000 0.424 252 Q N 2.832 122.667 119.800 0.059 0.000 2.309 252 Q HA 0.673 5.014 4.340 0.002 0.000 0.270 252 Q C -0.861 175.171 176.000 0.052 0.000 1.023 252 Q CA -0.258 55.587 55.803 0.070 0.000 0.758 252 Q CB 2.544 31.312 28.738 0.051 0.000 1.247 252 Q HN 0.760 nan 8.270 nan 0.000 0.455 253 E N 1.471 121.705 120.200 0.056 0.000 2.410 253 E HA 0.377 4.729 4.350 0.002 0.000 0.269 253 E C 0.030 176.653 176.600 0.038 0.000 0.937 253 E CA -0.714 55.709 56.400 0.038 0.000 0.793 253 E CB 1.548 31.261 29.700 0.021 0.000 1.314 253 E HN 0.411 nan 8.360 nan 0.000 0.447 254 L N 0.313 121.551 121.223 0.026 0.000 2.418 254 L HA 0.113 4.454 4.340 0.002 0.000 0.218 254 L C 0.376 177.261 176.870 0.025 0.000 1.125 254 L CA 0.774 55.626 54.840 0.020 0.000 0.835 254 L CB -0.314 41.750 42.059 0.008 0.000 0.953 254 L HN 0.388 nan 8.230 nan 0.000 0.454 255 N N 0.000 118.715 118.700 0.024 0.000 1.763 255 N HA 0.000 4.741 4.740 0.002 0.000 0.220 255 N CA 0.000 53.062 53.050 0.021 0.000 0.885 255 N CB 0.000 38.497 38.487 0.016 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667