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 3ksw_1_A DATA FIRST_RESID 30 DATA SEQUENCE KTPPVYPVTV PFLGHIVQFG KNPLEFMQRC KRDLKSGVFT ISIGGQRVTI DATA SEQUENCE VGDPHEHSRF FSPRNEILSP REVYTIMTPV FGEGVAYAAP YPRMREQLNF DATA SEQUENCE LAEELTIAKF QNFVPAIQHE VRKFMAENWK EDEGVINLLE DCGAMIINTA DATA SEQUENCE CQCLFGEDLR KRLNARHFAQ LLSKMESSLI PAAVFMPXXX XLPLPQSARC DATA SEQUENCE REARAELQKI LGEIIVAREK EEASKDNNTS DLLGGLLKAV YRDGTRMSLH DATA SEQUENCE EVCGMIVAAM FAGQHTSTIT TSWSMLHLMH PKNKKWLDKL HKEIDEFPAQ DATA SEQUENCE LNYDNVMDEM PFAERCVRES IRRDPPLLMV MRMVKAEVKV GSYVVPKGDI DATA SEQUENCE IACSPLLSHH DEEAFPNPRL WDPERDEKVD GAFIGFGAGV HKCIGQKFAL DATA SEQUENCE LQVKTILATA FREYDFQLLR DEVPDPDYHT MVVGPTLNQC LVKYTRKK 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.577 176.600 -0.038 0.000 0.988 30 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 30 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 31 T N 2.401 116.952 114.554 -0.004 0.000 2.918 31 T HA 0.426 4.809 4.350 0.056 0.000 0.302 31 T C -2.216 172.590 174.700 0.176 0.000 1.045 31 T CA -1.240 60.904 62.100 0.074 0.000 1.114 31 T CB 0.797 69.696 68.868 0.051 0.000 0.965 31 T HN 0.081 nan 8.240 nan 0.000 0.540 32 P HA 0.370 nan 4.420 nan 0.000 0.274 32 P C -2.676 174.759 177.300 0.225 0.000 1.237 32 P CA -1.694 61.602 63.100 0.327 0.000 0.793 32 P CB -0.686 31.100 31.700 0.143 0.000 0.977 33 P HA 0.161 nan 4.420 nan 0.000 0.272 33 P C -0.616 176.782 177.300 0.162 0.000 1.223 33 P CA 0.159 63.364 63.100 0.175 0.000 0.784 33 P CB 0.389 32.189 31.700 0.167 0.000 0.923 34 V N 2.368 122.358 119.914 0.128 0.000 2.823 34 V HA 0.301 4.455 4.120 0.056 0.000 0.312 34 V C -0.712 175.470 176.094 0.148 0.000 1.072 34 V CA -0.682 61.701 62.300 0.139 0.000 0.937 34 V CB 1.834 33.723 31.823 0.110 0.000 1.013 34 V HN 0.372 nan 8.190 nan 0.000 0.430 35 Y N 5.256 125.547 120.300 -0.015 0.000 2.310 35 Y HA 0.609 5.191 4.550 0.054 0.000 0.326 35 Y C -2.034 173.895 175.900 0.048 0.000 1.151 35 Y CA -2.234 55.840 58.100 -0.045 0.000 1.195 35 Y CB 1.719 40.089 38.460 -0.150 0.000 1.210 35 Y HN 0.422 nan 8.280 nan 0.000 0.483 36 P HA 0.307 nan 4.420 nan 0.000 0.297 36 P C -1.374 175.926 177.300 -0.001 0.000 1.319 36 P CA -0.248 62.792 63.100 -0.100 0.000 0.810 36 P CB 1.547 33.136 31.700 -0.184 0.000 0.947 37 V N 2.588 122.567 119.914 0.107 0.000 2.716 37 V HA 0.287 4.441 4.120 0.056 0.000 0.304 37 V C 1.963 178.071 176.094 0.022 0.000 1.053 37 V CA -0.025 62.334 62.300 0.099 0.000 0.984 37 V CB 1.069 32.897 31.823 0.009 0.000 1.021 37 V HN 0.739 nan 8.190 nan 0.000 0.467 38 T N 0.429 114.992 114.554 0.014 0.000 2.755 38 T HA 0.015 4.399 4.350 0.056 0.000 0.251 38 T C 0.727 175.429 174.700 0.003 0.000 1.044 38 T CA 1.120 63.224 62.100 0.005 0.000 1.154 38 T CB -0.191 68.683 68.868 0.011 0.000 0.866 38 T HN 0.803 nan 8.240 nan 0.000 0.416 39 V N 0.780 120.694 119.914 -0.001 0.000 2.546 39 V HA 0.464 4.617 4.120 0.056 0.000 0.284 39 V C -1.834 174.268 176.094 0.013 0.000 1.050 39 V CA -1.819 60.490 62.300 0.016 0.000 0.981 39 V CB 1.052 32.896 31.823 0.035 0.000 0.990 39 V HN 0.027 nan 8.190 nan 0.000 0.474 40 P HA -0.003 nan 4.420 nan 0.000 0.217 40 P C 1.456 178.813 177.300 0.095 0.000 1.151 40 P CA 1.320 64.453 63.100 0.055 0.000 0.828 40 P CB 0.064 31.805 31.700 0.068 0.000 0.788 41 F N -0.640 119.281 119.950 -0.048 0.000 2.134 41 F HA -0.077 4.484 4.527 0.056 0.000 0.299 41 F C 0.357 176.116 175.800 -0.069 0.000 1.097 41 F CA 0.696 58.666 58.000 -0.049 0.000 1.264 41 F CB 0.276 39.252 39.000 -0.039 0.000 1.001 41 F HN -0.238 nan 8.300 nan 0.000 0.479 42 L N 0.289 121.451 121.223 -0.103 0.000 2.376 42 L HA 0.403 4.776 4.340 0.056 0.000 0.275 42 L C 0.159 176.873 176.870 -0.260 0.000 0.987 42 L CA -0.507 54.200 54.840 -0.222 0.000 0.828 42 L CB 0.701 42.670 42.059 -0.150 0.000 1.249 42 L HN -0.059 nan 8.230 nan 0.000 0.409 43 G N 2.644 111.233 108.800 -0.351 0.000 2.607 43 G HA2 0.457 4.450 3.960 0.056 0.000 0.332 43 G HA3 0.457 4.450 3.960 0.056 0.000 0.332 43 G C 0.333 174.826 174.900 -0.678 0.000 1.046 43 G CA -0.112 44.565 45.100 -0.705 0.000 1.099 43 G HN 0.863 nan 8.290 nan 0.000 0.451 44 H N 0.850 119.893 119.070 -0.045 0.000 2.958 44 H HA -0.209 4.381 4.556 0.057 0.000 0.274 44 H C 1.410 176.624 175.328 -0.190 0.000 1.184 44 H CA 0.887 56.870 56.048 -0.108 0.000 1.143 44 H CB -1.608 28.133 29.762 -0.035 0.000 1.297 44 H HN 0.588 nan 8.280 nan 0.000 0.356 45 I N 0.728 121.236 120.570 -0.103 0.000 2.233 45 I HA -0.119 4.085 4.170 0.056 0.000 0.243 45 I C 2.413 178.505 176.117 -0.043 0.000 1.093 45 I CA 1.565 62.818 61.300 -0.077 0.000 1.380 45 I CB -0.566 37.372 38.000 -0.103 0.000 1.067 45 I HN 0.202 nan 8.210 nan 0.000 0.413 46 V N 1.054 120.928 119.914 -0.068 0.000 2.343 46 V HA -0.263 3.891 4.120 0.056 0.000 0.247 46 V C 2.389 178.424 176.094 -0.098 0.000 1.051 46 V CA 2.028 64.289 62.300 -0.064 0.000 1.036 46 V CB -0.602 31.191 31.823 -0.051 0.000 0.654 46 V HN 0.559 nan 8.190 nan 0.000 0.451 47 Q N -0.920 118.778 119.800 -0.171 0.000 2.170 47 Q HA -0.195 4.178 4.340 0.056 0.000 0.203 47 Q C 2.079 177.868 176.000 -0.350 0.000 0.976 47 Q CA 1.839 57.442 55.803 -0.333 0.000 0.858 47 Q CB -0.532 27.817 28.738 -0.648 0.000 0.907 47 Q HN 0.709 nan 8.270 nan 0.000 0.433 48 F N 1.149 120.831 119.950 -0.447 0.000 2.146 48 F HA -0.032 4.528 4.527 0.056 0.000 0.298 48 F C 2.270 177.960 175.800 -0.185 0.000 1.096 48 F CA 1.295 59.120 58.000 -0.292 0.000 1.275 48 F CB -0.710 38.175 39.000 -0.191 0.000 1.008 48 F HN 0.094 nan 8.300 nan 0.000 0.480 49 G N -0.440 108.310 108.800 -0.082 0.000 2.422 49 G HA2 -0.236 3.758 3.960 0.056 0.000 0.218 49 G HA3 -0.236 3.758 3.960 0.056 0.000 0.218 49 G C 0.878 175.688 174.900 -0.151 0.000 1.146 49 G CA 0.377 45.396 45.100 -0.135 0.000 0.769 49 G HN 0.190 nan 8.290 nan 0.000 0.547 50 K N 1.170 121.493 120.400 -0.127 0.000 2.276 50 K HA 0.069 4.422 4.320 0.056 0.000 0.259 50 K C 0.499 177.008 176.600 -0.152 0.000 1.001 50 K CA -0.654 55.575 56.287 -0.097 0.000 0.927 50 K CB 0.316 32.773 32.500 -0.072 0.000 0.969 50 K HN 0.170 nan 8.250 nan 0.000 0.490 51 N N 3.966 122.588 118.700 -0.130 0.000 2.359 51 N HA -0.027 4.746 4.740 0.056 0.000 0.261 51 N C -1.993 173.367 175.510 -0.250 0.000 1.267 51 N CA -1.037 51.845 53.050 -0.280 0.000 0.864 51 N CB 0.618 38.995 38.487 -0.183 0.000 1.063 51 N HN 0.409 nan 8.380 nan 0.000 0.474 52 P HA -0.015 nan 4.420 nan 0.000 0.245 52 P C 1.400 178.667 177.300 -0.054 0.000 1.203 52 P CA -0.016 63.020 63.100 -0.107 0.000 0.792 52 P CB 0.333 31.853 31.700 -0.300 0.000 0.997 53 L N 1.135 122.213 121.223 -0.241 0.000 2.017 53 L HA -0.097 4.276 4.340 0.056 0.000 0.208 53 L C 2.348 179.154 176.870 -0.108 0.000 1.073 53 L CA 2.142 56.869 54.840 -0.188 0.000 0.745 53 L CB -1.287 40.619 42.059 -0.255 0.000 0.894 53 L HN -0.178 nan 8.230 nan 0.000 0.432 54 E N -0.559 119.597 120.200 -0.073 0.000 2.072 54 E HA -0.263 4.121 4.350 0.056 0.000 0.191 54 E C 2.180 178.780 176.600 0.001 0.000 0.985 54 E CA 1.392 57.773 56.400 -0.032 0.000 0.801 54 E CB -0.620 29.075 29.700 -0.007 0.000 0.750 54 E HN 0.512 nan 8.360 nan 0.000 0.452 55 F N 1.356 121.256 119.950 -0.084 0.000 2.043 55 F HA -0.264 4.298 4.527 0.059 0.000 0.297 55 F C 2.339 178.075 175.800 -0.107 0.000 1.118 55 F CA 2.250 60.205 58.000 -0.075 0.000 1.202 55 F CB -0.587 38.395 39.000 -0.031 0.000 0.965 55 F HN 0.000 nan 8.300 nan 0.000 0.482 56 M N -0.249 119.147 119.600 -0.341 0.000 2.159 56 M HA -0.237 4.277 4.480 0.056 0.000 0.263 56 M C 2.278 178.404 176.300 -0.290 0.000 1.063 56 M CA 1.797 56.856 55.300 -0.402 0.000 1.110 56 M CB -0.703 31.855 32.600 -0.069 0.000 1.374 56 M HN 0.324 nan 8.290 nan 0.000 0.411 57 Q N -0.150 119.542 119.800 -0.180 0.000 2.050 57 Q HA -0.194 4.179 4.340 0.056 0.000 0.202 57 Q C 2.147 178.041 176.000 -0.177 0.000 0.980 57 Q CA 1.447 57.173 55.803 -0.129 0.000 0.840 57 Q CB -0.274 28.417 28.738 -0.079 0.000 0.898 57 Q HN 0.422 nan 8.270 nan 0.000 0.424 58 R N 0.341 120.721 120.500 -0.201 0.000 2.112 58 R HA -0.237 4.136 4.340 0.056 0.000 0.242 58 R C 2.214 178.344 176.300 -0.284 0.000 1.137 58 R CA 2.131 58.117 56.100 -0.189 0.000 0.944 58 R CB -0.562 29.649 30.300 -0.149 0.000 0.857 58 R HN 0.388 nan 8.270 nan 0.000 0.435 59 C N 0.606 119.588 119.300 -0.531 0.000 2.413 59 C HA -0.078 4.415 4.460 0.056 0.000 0.276 59 C C 2.673 177.317 174.990 -0.576 0.000 1.248 59 C CA 1.023 59.597 59.018 -0.739 0.000 1.742 59 C CB -0.909 26.037 27.740 -1.324 0.000 2.017 59 C HN 0.585 nan 8.230 nan 0.000 0.481 60 K N 0.864 121.008 120.400 -0.427 0.000 2.097 60 K HA -0.181 4.172 4.320 0.056 0.000 0.206 60 K C 2.374 178.897 176.600 -0.129 0.000 1.049 60 K CA 1.292 57.457 56.287 -0.202 0.000 0.933 60 K CB -0.254 32.223 32.500 -0.038 0.000 0.717 60 K HN 0.441 nan 8.250 nan 0.000 0.442 61 R N 0.121 120.548 120.500 -0.121 0.000 2.115 61 R HA -0.097 4.276 4.340 0.056 0.000 0.226 61 R C 1.117 177.379 176.300 -0.064 0.000 1.100 61 R CA 1.756 57.815 56.100 -0.069 0.000 0.980 61 R CB 0.101 30.368 30.300 -0.054 0.000 0.875 61 R HN 0.246 nan 8.270 nan 0.000 0.445 62 D N 0.296 120.641 120.400 -0.091 0.000 2.106 62 D HA -0.096 4.578 4.640 0.056 0.000 0.203 62 D C 1.554 177.824 176.300 -0.049 0.000 0.977 62 D CA 0.948 54.916 54.000 -0.054 0.000 0.844 62 D CB -0.153 40.631 40.800 -0.026 0.000 1.002 62 D HN 0.126 nan 8.370 nan 0.000 0.461 63 L N 0.316 121.486 121.223 -0.090 0.000 2.552 63 L HA 0.093 4.466 4.340 0.056 0.000 0.227 63 L C 0.258 177.112 176.870 -0.027 0.000 1.146 63 L CA 0.390 55.196 54.840 -0.057 0.000 0.858 63 L CB -0.783 41.218 42.059 -0.097 0.000 0.969 63 L HN -0.007 nan 8.230 nan 0.000 0.451 64 K N -0.118 120.258 120.400 -0.039 0.000 3.451 64 K HA -0.188 4.165 4.320 0.056 0.000 0.273 64 K C 0.017 176.623 176.600 0.009 0.000 0.944 64 K CA 0.695 56.976 56.287 -0.011 0.000 0.734 64 K CB -1.457 31.044 32.500 0.001 0.000 1.437 64 K HN 0.285 nan 8.250 nan 0.000 0.454 65 S N -1.797 113.910 115.700 0.012 0.000 2.556 65 S HA 0.525 5.028 4.470 0.056 0.000 0.280 65 S C 0.709 175.346 174.600 0.061 0.000 1.141 65 S CA -0.224 57.986 58.200 0.017 0.000 0.883 65 S CB 1.681 64.887 63.200 0.010 0.000 1.103 65 S HN 0.368 nan 8.310 nan 0.000 0.453 66 G N 1.358 110.148 108.800 -0.016 0.000 2.920 66 G HA2 0.349 4.342 3.960 0.056 0.000 0.208 66 G HA3 0.349 4.342 3.960 0.056 0.000 0.208 66 G C -0.210 174.602 174.900 -0.147 0.000 1.159 66 G CA 0.312 45.392 45.100 -0.032 0.000 0.784 66 G HN 0.709 nan 8.290 nan 0.000 0.535 67 V N 1.028 120.841 119.914 -0.169 0.000 2.569 67 V HA 0.684 4.838 4.120 0.056 0.000 0.301 67 V C -0.849 175.153 176.094 -0.154 0.000 1.044 67 V CA -0.850 61.255 62.300 -0.325 0.000 0.874 67 V CB 1.061 32.645 31.823 -0.399 0.000 1.002 67 V HN 0.312 nan 8.190 nan 0.000 0.424 68 F N 1.415 121.262 119.950 -0.171 0.000 2.789 68 F HA 0.873 5.431 4.527 0.051 0.000 0.319 68 F C -0.474 175.268 175.800 -0.096 0.000 1.168 68 F CA -0.952 56.979 58.000 -0.115 0.000 0.934 68 F CB 1.827 40.758 39.000 -0.116 0.000 1.375 68 F HN 0.183 nan 8.300 nan 0.000 0.480 69 T N 1.665 116.333 114.554 0.189 0.000 2.848 69 T HA 0.439 4.823 4.350 0.056 0.000 0.285 69 T C 0.977 175.765 174.700 0.147 0.000 0.995 69 T CA -0.528 61.624 62.100 0.088 0.000 0.970 69 T CB 1.548 70.456 68.868 0.065 0.000 0.976 69 T HN 0.742 nan 8.240 nan 0.000 0.441 70 I N 0.981 121.602 120.570 0.085 0.000 2.494 70 I HA 0.124 4.327 4.170 0.056 0.000 0.250 70 I C 1.171 177.393 176.117 0.176 0.000 1.112 70 I CA 0.396 61.716 61.300 0.034 0.000 1.438 70 I CB -0.340 37.653 38.000 -0.012 0.000 1.111 70 I HN 0.773 nan 8.210 nan 0.000 0.431 71 S N 1.317 117.110 115.700 0.155 0.000 3.783 71 S HA -0.218 4.285 4.470 0.056 0.000 0.360 71 S C 0.083 174.786 174.600 0.173 0.000 1.006 71 S CA 0.416 58.712 58.200 0.160 0.000 1.115 71 S CB -3.072 60.224 63.200 0.160 0.000 0.893 71 S HN 0.633 nan 8.310 nan 0.000 0.475 72 I N 1.834 122.492 120.570 0.147 0.000 2.741 72 I HA 0.410 4.613 4.170 0.056 0.000 0.288 72 I C 1.479 177.555 176.117 -0.069 0.000 1.192 72 I CA 1.597 62.937 61.300 0.065 0.000 1.426 72 I CB -0.209 37.782 38.000 -0.014 0.000 1.367 72 I HN 1.340 nan 8.210 nan 0.000 0.563 73 G N 4.783 113.483 108.800 -0.166 0.000 2.283 73 G HA2 -0.197 3.796 3.960 0.056 0.000 0.280 73 G HA3 -0.197 3.796 3.960 0.056 0.000 0.280 73 G C 0.960 175.767 174.900 -0.156 0.000 1.029 73 G CA 0.393 45.364 45.100 -0.215 0.000 0.840 73 G HN 1.889 nan 8.290 nan 0.000 0.505 74 G N -1.814 106.930 108.800 -0.095 0.000 2.176 74 G HA2 -0.069 3.925 3.960 0.056 0.000 0.253 74 G HA3 -0.069 3.925 3.960 0.056 0.000 0.253 74 G C 0.301 175.198 174.900 -0.005 0.000 0.979 74 G CA 1.136 46.213 45.100 -0.038 0.000 0.641 74 G HN 1.903 nan 8.290 nan 0.000 0.530 75 Q N 1.426 121.224 119.800 -0.004 0.000 2.394 75 Q HA 0.589 4.962 4.340 0.056 0.000 0.259 75 Q C 0.643 176.668 176.000 0.041 0.000 1.021 75 Q CA -0.756 55.060 55.803 0.022 0.000 0.805 75 Q CB 0.356 29.112 28.738 0.030 0.000 1.226 75 Q HN 0.492 nan 8.270 nan 0.000 0.476 76 R N 1.772 122.300 120.500 0.045 0.000 2.583 76 R HA 0.238 4.612 4.340 0.056 0.000 0.274 76 R C -0.607 175.713 176.300 0.033 0.000 0.998 76 R CA 0.065 56.196 56.100 0.051 0.000 1.081 76 R CB 0.325 30.651 30.300 0.043 0.000 0.940 76 R HN 0.379 nan 8.270 nan 0.000 0.413 77 V N 2.833 122.762 119.914 0.025 0.000 2.569 77 V HA 0.154 4.307 4.120 0.056 0.000 0.301 77 V C -0.273 175.787 176.094 -0.057 0.000 1.044 77 V CA -0.718 61.574 62.300 -0.014 0.000 0.874 77 V CB 2.298 34.108 31.823 -0.021 0.000 1.002 77 V HN 0.783 nan 8.190 nan 0.000 0.424 78 T N 6.482 120.981 114.554 -0.093 0.000 2.767 78 T HA 0.645 5.028 4.350 0.056 0.000 0.288 78 T C -0.141 174.392 174.700 -0.278 0.000 0.963 78 T CA -0.075 61.927 62.100 -0.163 0.000 1.019 78 T CB 0.741 69.537 68.868 -0.121 0.000 0.923 78 T HN 0.397 nan 8.240 nan 0.000 0.468 79 I N 2.919 123.217 120.570 -0.455 0.000 2.354 79 I HA 0.365 4.569 4.170 0.056 0.000 0.292 79 I C -0.295 175.479 176.117 -0.573 0.000 0.989 79 I CA -1.074 59.897 61.300 -0.547 0.000 1.188 79 I CB 1.689 39.261 38.000 -0.712 0.000 1.342 79 I HN 0.244 nan 8.210 nan 0.000 0.457 80 V N 5.478 125.110 119.914 -0.471 0.000 2.318 80 V HA 0.414 4.567 4.120 0.056 0.000 0.271 80 V C 0.790 176.703 176.094 -0.301 0.000 1.030 80 V CA -0.172 61.893 62.300 -0.391 0.000 0.844 80 V CB 1.007 32.594 31.823 -0.393 0.000 1.015 80 V HN 0.991 nan 8.190 nan 0.000 0.460 81 G N 3.026 111.668 108.800 -0.264 0.000 4.959 81 G HA2 0.346 4.340 3.960 0.056 0.000 0.297 81 G HA3 0.346 4.340 3.960 0.056 0.000 0.297 81 G C -0.609 174.228 174.900 -0.106 0.000 1.351 81 G CA -0.169 44.845 45.100 -0.144 0.000 1.016 81 G HN 0.569 nan 8.290 nan 0.000 0.592 82 D N 0.670 120.965 120.400 -0.175 0.000 2.686 82 D HA 0.334 5.007 4.640 0.056 0.000 0.249 82 D C -1.824 174.279 176.300 -0.327 0.000 1.260 82 D CA -1.849 52.063 54.000 -0.147 0.000 0.910 82 D CB 3.061 43.810 40.800 -0.084 0.000 1.323 82 D HN -0.089 nan 8.370 nan 0.000 0.561 83 P HA -0.182 nan 4.420 nan 0.000 0.217 83 P C 1.186 178.269 177.300 -0.362 0.000 1.151 83 P CA 1.222 64.069 63.100 -0.422 0.000 0.849 83 P CB 0.100 31.707 31.700 -0.155 0.000 0.787 84 H N -0.581 118.388 119.070 -0.170 0.000 2.421 84 H HA -0.049 4.546 4.556 0.065 0.000 0.298 84 H C 1.288 176.574 175.328 -0.070 0.000 1.087 84 H CA 1.064 57.063 56.048 -0.081 0.000 1.330 84 H CB -0.046 29.682 29.762 -0.056 0.000 1.388 84 H HN 0.297 nan 8.280 nan 0.000 0.526 85 E N 0.124 120.306 120.200 -0.030 0.000 2.479 85 E HA -0.020 4.363 4.350 0.056 0.000 0.193 85 E C 1.368 178.004 176.600 0.061 0.000 1.049 85 E CA -0.018 56.379 56.400 -0.006 0.000 0.870 85 E CB -0.217 29.448 29.700 -0.058 0.000 0.944 85 E HN 0.684 nan 8.360 nan 0.000 0.492 86 H N 1.131 120.277 119.070 0.127 0.000 2.422 86 H HA -0.113 4.480 4.556 0.061 0.000 0.298 86 H C 2.404 177.904 175.328 0.285 0.000 1.098 86 H CA 1.623 57.804 56.048 0.221 0.000 1.315 86 H CB 0.286 30.229 29.762 0.301 0.000 1.382 86 H HN 0.167 nan 8.280 nan 0.000 0.523 87 S N 0.508 116.401 115.700 0.321 0.000 2.453 87 S HA -0.058 4.446 4.470 0.056 0.000 0.231 87 S C 1.872 176.577 174.600 0.176 0.000 1.005 87 S CA 0.293 58.643 58.200 0.249 0.000 0.949 87 S CB 0.123 63.423 63.200 0.168 0.000 0.774 87 S HN 0.274 nan 8.310 nan 0.000 0.510 88 R N -0.215 120.375 120.500 0.150 0.000 2.328 88 R HA 0.184 4.557 4.340 0.056 0.000 0.207 88 R C 1.181 177.556 176.300 0.125 0.000 1.056 88 R CA 0.559 56.723 56.100 0.106 0.000 1.016 88 R CB -0.677 29.670 30.300 0.078 0.000 0.872 88 R HN 0.657 nan 8.270 nan 0.000 0.471 89 F N -1.488 118.421 119.950 -0.069 0.000 2.667 89 F HA 0.210 4.769 4.527 0.052 0.000 0.288 89 F C 1.243 176.878 175.800 -0.276 0.000 1.086 89 F CA -0.078 57.786 58.000 -0.226 0.000 1.297 89 F CB 0.130 38.904 39.000 -0.377 0.000 1.059 89 F HN -0.216 nan 8.300 nan 0.000 0.624 90 F N -0.243 119.670 119.950 -0.062 0.000 2.619 90 F HA 0.081 4.643 4.527 0.058 0.000 0.293 90 F C 2.282 178.001 175.800 -0.135 0.000 1.119 90 F CA 0.726 58.629 58.000 -0.162 0.000 1.445 90 F CB -0.206 38.785 39.000 -0.015 0.000 1.119 90 F HN -0.163 nan 8.300 nan 0.000 0.573 91 S N -0.581 115.167 115.700 0.079 0.000 2.414 91 S HA 0.023 4.527 4.470 0.056 0.000 0.227 91 S C -1.463 173.112 174.600 -0.042 0.000 1.022 91 S CA 0.168 58.383 58.200 0.026 0.000 0.958 91 S CB -1.109 62.118 63.200 0.046 0.000 0.797 91 S HN 0.076 nan 8.310 nan 0.000 0.493 92 P HA 0.236 nan 4.420 nan 0.000 0.272 92 P C 0.093 177.318 177.300 -0.125 0.000 1.230 92 P CA -0.181 62.868 63.100 -0.086 0.000 0.788 92 P CB 0.550 32.199 31.700 -0.085 0.000 0.949 93 R N 1.358 121.789 120.500 -0.116 0.000 2.531 93 R HA 0.207 4.580 4.340 0.056 0.000 0.260 93 R C 1.336 177.535 176.300 -0.169 0.000 1.144 93 R CA -0.453 55.558 56.100 -0.147 0.000 1.171 93 R CB 0.236 30.463 30.300 -0.122 0.000 1.199 93 R HN 0.303 nan 8.270 nan 0.000 0.594 94 N N 0.593 119.150 118.700 -0.238 0.000 2.216 94 N HA -0.117 4.657 4.740 0.056 0.000 0.183 94 N C 1.068 176.425 175.510 -0.255 0.000 1.017 94 N CA 1.230 54.076 53.050 -0.339 0.000 0.861 94 N CB -0.054 37.989 38.487 -0.740 0.000 0.986 94 N HN 0.471 nan 8.380 nan 0.000 0.428 95 E N 0.486 120.577 120.200 -0.181 0.000 2.110 95 E HA -0.042 4.341 4.350 0.056 0.000 0.193 95 E C 1.914 178.485 176.600 -0.047 0.000 0.988 95 E CA 0.705 57.060 56.400 -0.074 0.000 0.804 95 E CB -0.151 29.522 29.700 -0.046 0.000 0.745 95 E HN 0.462 nan 8.360 nan 0.000 0.458 96 I N -0.477 120.055 120.570 -0.064 0.000 2.400 96 I HA -0.043 4.160 4.170 0.056 0.000 0.248 96 I C 0.559 176.646 176.117 -0.049 0.000 1.109 96 I CA 0.565 61.838 61.300 -0.046 0.000 1.425 96 I CB 0.106 38.078 38.000 -0.047 0.000 1.094 96 I HN -0.082 nan 8.210 nan 0.000 0.425 97 L N 1.835 123.013 121.223 -0.074 0.000 2.377 97 L HA 0.338 4.711 4.340 0.056 0.000 0.270 97 L C -0.222 176.598 176.870 -0.083 0.000 0.991 97 L CA -0.517 54.278 54.840 -0.076 0.000 0.851 97 L CB 1.477 43.474 42.059 -0.103 0.000 1.218 97 L HN 0.127 nan 8.230 nan 0.000 0.420 98 S N 2.140 117.809 115.700 -0.052 0.000 2.525 98 S HA 0.525 5.028 4.470 0.056 0.000 0.278 98 S C -1.912 172.647 174.600 -0.068 0.000 1.234 98 S CA -1.086 57.108 58.200 -0.011 0.000 1.058 98 S CB 1.673 64.925 63.200 0.087 0.000 0.983 98 S HN 0.449 nan 8.310 nan 0.000 0.495 99 P HA 0.172 nan 4.420 nan 0.000 0.252 99 P C 1.279 178.403 177.300 -0.294 0.000 1.211 99 P CA -0.041 62.924 63.100 -0.224 0.000 0.824 99 P CB 0.225 31.754 31.700 -0.285 0.000 1.077 100 R N 0.904 121.299 120.500 -0.176 0.000 2.091 100 R HA -0.135 4.238 4.340 0.056 0.000 0.238 100 R C 1.784 178.021 176.300 -0.104 0.000 1.136 100 R CA 1.610 57.605 56.100 -0.174 0.000 0.959 100 R CB -0.121 30.132 30.300 -0.077 0.000 0.856 100 R HN 0.029 nan 8.270 nan 0.000 0.437 101 E N 0.117 120.243 120.200 -0.124 0.000 2.072 101 E HA -0.119 4.264 4.350 0.056 0.000 0.191 101 E C 2.141 178.590 176.600 -0.252 0.000 0.985 101 E CA 1.081 57.393 56.400 -0.147 0.000 0.801 101 E CB -0.603 29.013 29.700 -0.140 0.000 0.750 101 E HN 0.203 nan 8.360 nan 0.000 0.452 102 V N 0.226 119.912 119.914 -0.380 0.000 2.295 102 V HA -0.207 3.946 4.120 0.056 0.000 0.246 102 V C 0.603 176.457 176.094 -0.399 0.000 1.049 102 V CA 1.320 63.274 62.300 -0.576 0.000 1.024 102 V CB -0.717 30.672 31.823 -0.723 0.000 0.648 102 V HN 0.149 nan 8.190 nan 0.000 0.447 103 Y N 0.096 120.369 120.300 -0.045 0.000 2.454 103 Y HA 0.478 5.062 4.550 0.056 0.000 0.345 103 Y C 0.979 176.947 175.900 0.114 0.000 0.970 103 Y CA -0.294 57.857 58.100 0.085 0.000 1.204 103 Y CB 1.141 39.727 38.460 0.208 0.000 1.122 103 Y HN -0.108 nan 8.280 nan 0.000 0.514 104 T N 2.006 116.681 114.554 0.202 0.000 3.043 104 T HA 0.098 4.482 4.350 0.056 0.000 0.272 104 T C 1.215 175.982 174.700 0.112 0.000 0.990 104 T CA 0.143 62.330 62.100 0.146 0.000 0.897 104 T CB -0.159 68.755 68.868 0.077 0.000 1.111 104 T HN 0.518 nan 8.240 nan 0.000 0.529 105 I N -1.044 119.591 120.570 0.109 0.000 2.927 105 I HA 0.382 4.585 4.170 0.056 0.000 0.268 105 I C 2.030 178.116 176.117 -0.052 0.000 1.153 105 I CA 0.981 62.308 61.300 0.044 0.000 1.459 105 I CB -0.754 37.285 38.000 0.065 0.000 1.149 105 I HN 0.098 nan 8.210 nan 0.000 0.443 106 M N 0.856 120.403 119.600 -0.088 0.000 2.159 106 M HA -0.146 4.368 4.480 0.056 0.000 0.263 106 M C 2.164 178.301 176.300 -0.271 0.000 1.063 106 M CA 2.068 57.155 55.300 -0.355 0.000 1.110 106 M CB -0.993 31.421 32.600 -0.310 0.000 1.374 106 M HN 0.351 nan 8.290 nan 0.000 0.411 107 T N 1.123 115.664 114.554 -0.022 0.000 2.592 107 T HA -0.153 4.231 4.350 0.056 0.000 0.267 107 T C -0.664 174.029 174.700 -0.011 0.000 1.060 107 T CA 1.883 64.013 62.100 0.051 0.000 1.167 107 T CB -1.483 67.431 68.868 0.076 0.000 0.863 107 T HN 0.237 nan 8.240 nan 0.000 0.431 108 P HA -0.024 nan 4.420 nan 0.000 0.216 108 P C 1.667 178.911 177.300 -0.094 0.000 1.150 108 P CA 0.614 63.692 63.100 -0.036 0.000 0.837 108 P CB -0.195 31.488 31.700 -0.028 0.000 0.786 109 V N -1.614 118.160 119.914 -0.234 0.000 2.358 109 V HA -0.206 3.947 4.120 0.056 0.000 0.246 109 V C 2.136 178.058 176.094 -0.286 0.000 1.047 109 V CA 1.719 63.825 62.300 -0.324 0.000 1.035 109 V CB -1.211 30.269 31.823 -0.571 0.000 0.658 109 V HN 0.016 nan 8.190 nan 0.000 0.452 110 F N 0.287 120.182 119.950 -0.091 0.000 2.113 110 F HA 0.328 4.888 4.527 0.055 0.000 0.297 110 F C 1.332 177.078 175.800 -0.091 0.000 1.103 110 F CA 1.103 59.043 58.000 -0.099 0.000 1.248 110 F CB -0.140 38.775 39.000 -0.141 0.000 0.999 110 F HN 0.353 nan 8.300 nan 0.000 0.475 111 G N -1.076 107.803 108.800 0.131 0.000 2.328 111 G HA2 0.390 4.383 3.960 0.056 0.000 0.299 111 G HA3 0.390 4.383 3.960 0.056 0.000 0.299 111 G C -1.656 173.356 174.900 0.187 0.000 1.435 111 G CA -0.566 44.587 45.100 0.088 0.000 0.865 111 G HN 0.179 nan 8.290 nan 0.000 0.601 112 E N -0.711 119.681 120.200 0.319 0.000 2.360 112 E HA 0.592 4.975 4.350 0.056 0.000 0.269 112 E C 1.365 178.074 176.600 0.182 0.000 1.022 112 E CA 0.418 56.936 56.400 0.198 0.000 0.887 112 E CB 0.762 30.528 29.700 0.110 0.000 0.990 112 E HN 2.656 nan 8.360 nan 0.000 0.426 113 G N 0.863 109.723 108.800 0.099 0.000 2.273 113 G HA2 -0.137 3.856 3.960 0.056 0.000 0.280 113 G HA3 -0.137 3.856 3.960 0.056 0.000 0.280 113 G C 0.641 175.588 174.900 0.077 0.000 1.047 113 G CA 0.515 45.656 45.100 0.069 0.000 0.869 113 G HN 1.198 nan 8.290 nan 0.000 0.502 114 V N 0.051 120.013 119.914 0.081 0.000 3.871 114 V HA 0.835 4.989 4.120 0.056 0.000 0.274 114 V C 1.585 177.693 176.094 0.023 0.000 1.104 114 V CA 0.212 62.538 62.300 0.044 0.000 0.852 114 V CB 1.167 33.003 31.823 0.022 0.000 1.222 114 V HN 1.508 nan 8.190 nan 0.000 0.420 115 A N -0.143 122.640 122.820 -0.062 0.000 2.520 115 A HA 0.381 4.734 4.320 0.056 0.000 0.245 115 A C -0.010 177.620 177.584 0.076 0.000 1.072 115 A CA 0.525 52.540 52.037 -0.035 0.000 0.761 115 A CB -0.744 18.099 19.000 -0.263 0.000 1.004 115 A HN 1.151 nan 8.150 nan 0.000 0.499 116 Y N -1.061 119.254 120.300 0.025 0.000 4.894 116 Y HA -0.301 4.284 4.550 0.057 0.000 0.270 116 Y C 1.439 177.331 175.900 -0.014 0.000 0.930 116 Y CA 0.838 58.948 58.100 0.016 0.000 1.814 116 Y CB -2.007 36.506 38.460 0.087 0.000 1.235 116 Y HN 1.129 nan 8.280 nan 0.000 0.480 117 A N -0.861 122.052 122.820 0.154 0.000 2.538 117 A HA 0.816 5.170 4.320 0.056 0.000 0.269 117 A C 0.932 178.537 177.584 0.034 0.000 1.231 117 A CA 0.701 52.785 52.037 0.080 0.000 0.948 117 A CB -0.036 19.013 19.000 0.083 0.000 1.110 117 A HN 0.989 nan 8.150 nan 0.000 0.529 118 A N 0.291 123.116 122.820 0.009 0.000 2.609 118 A HA 0.769 5.123 4.320 0.056 0.000 0.291 118 A C -3.195 174.332 177.584 -0.095 0.000 1.096 118 A CA -1.501 50.524 52.037 -0.021 0.000 0.684 118 A CB 0.720 19.730 19.000 0.018 0.000 1.282 118 A HN 0.034 nan 8.150 nan 0.000 0.412 119 P HA 0.110 nan 4.420 nan 0.000 0.268 119 P C 0.111 177.391 177.300 -0.033 0.000 1.204 119 P CA 0.443 63.484 63.100 -0.098 0.000 0.768 119 P CB 0.213 31.897 31.700 -0.028 0.000 0.842 120 Y N 3.216 123.543 120.300 0.046 0.000 2.102 120 Y HA -0.229 4.355 4.550 0.057 0.000 0.280 120 Y C -0.255 175.672 175.900 0.045 0.000 1.178 120 Y CA 1.665 59.794 58.100 0.050 0.000 1.146 120 Y CB -2.330 36.151 38.460 0.034 0.000 0.968 120 Y HN 0.418 nan 8.280 nan 0.000 0.504 121 P HA -0.232 nan 4.420 nan 0.000 0.216 121 P C 1.707 179.070 177.300 0.105 0.000 1.150 121 P CA 2.793 65.963 63.100 0.117 0.000 0.843 121 P CB -0.157 31.594 31.700 0.085 0.000 0.787 122 R N -0.225 120.331 120.500 0.094 0.000 2.075 122 R HA 0.082 4.455 4.340 0.056 0.000 0.226 122 R C 2.129 178.505 176.300 0.126 0.000 1.114 122 R CA 1.758 57.914 56.100 0.093 0.000 0.972 122 R CB -2.039 28.287 30.300 0.043 0.000 0.869 122 R HN 0.215 nan 8.270 nan 0.000 0.437 123 M N 0.385 120.061 119.600 0.128 0.000 2.117 123 M HA -0.161 4.353 4.480 0.056 0.000 0.262 123 M C 2.516 178.895 176.300 0.132 0.000 1.065 123 M CA 2.502 57.891 55.300 0.148 0.000 1.114 123 M CB -0.171 32.549 32.600 0.201 0.000 1.361 123 M HN 0.385 nan 8.290 nan 0.000 0.408 124 R N 0.515 121.092 120.500 0.129 0.000 2.105 124 R HA -0.194 4.179 4.340 0.056 0.000 0.239 124 R C 1.864 178.148 176.300 -0.027 0.000 1.135 124 R CA 2.303 58.444 56.100 0.068 0.000 0.967 124 R CB -0.581 29.756 30.300 0.062 0.000 0.861 124 R HN 0.565 nan 8.270 nan 0.000 0.442 125 E N 0.012 120.211 120.200 -0.002 0.000 2.058 125 E HA -0.260 4.124 4.350 0.056 0.000 0.194 125 E C 2.046 178.367 176.600 -0.466 0.000 0.997 125 E CA 1.772 58.105 56.400 -0.112 0.000 0.801 125 E CB -0.002 29.799 29.700 0.169 0.000 0.746 125 E HN 0.539 nan 8.360 nan 0.000 0.450 126 Q N -0.015 119.797 119.800 0.020 0.000 2.124 126 Q HA -0.142 4.232 4.340 0.056 0.000 0.202 126 Q C 2.416 178.379 176.000 -0.062 0.000 0.977 126 Q CA 0.958 56.910 55.803 0.247 0.000 0.850 126 Q CB -0.055 28.893 28.738 0.351 0.000 0.901 126 Q HN 0.377 nan 8.270 nan 0.000 0.429 127 L N 1.088 122.253 121.223 -0.096 0.000 2.081 127 L HA -0.265 4.108 4.340 0.056 0.000 0.212 127 L C 1.773 178.543 176.870 -0.167 0.000 1.080 127 L CA 0.990 55.782 54.840 -0.080 0.000 0.754 127 L CB -0.589 41.453 42.059 -0.028 0.000 0.893 127 L HN 0.341 nan 8.230 nan 0.000 0.433 128 N N 0.069 118.544 118.700 -0.375 0.000 2.188 128 N HA -0.153 4.620 4.740 0.056 0.000 0.184 128 N C 1.708 177.041 175.510 -0.295 0.000 1.018 128 N CA 1.355 54.185 53.050 -0.366 0.000 0.858 128 N CB -0.585 37.637 38.487 -0.442 0.000 0.989 128 N HN 0.322 nan 8.380 nan 0.000 0.426 129 F N 0.714 120.658 119.950 -0.011 0.000 2.134 129 F HA -0.064 4.497 4.527 0.057 0.000 0.299 129 F C 2.239 178.019 175.800 -0.034 0.000 1.097 129 F CA 0.258 58.240 58.000 -0.029 0.000 1.264 129 F CB -0.653 38.324 39.000 -0.038 0.000 1.001 129 F HN -0.014 nan 8.300 nan 0.000 0.479 130 L N 0.946 122.249 121.223 0.134 0.000 2.046 130 L HA -0.066 4.307 4.340 0.056 0.000 0.208 130 L C 2.437 179.314 176.870 0.011 0.000 1.077 130 L CA 1.759 56.634 54.840 0.058 0.000 0.747 130 L CB -1.156 40.923 42.059 0.033 0.000 0.896 130 L HN 0.086 nan 8.230 nan 0.000 0.432 131 A N -1.064 121.748 122.820 -0.013 0.000 1.933 131 A HA -0.170 4.183 4.320 0.056 0.000 0.218 131 A C 2.130 179.698 177.584 -0.027 0.000 1.175 131 A CA 1.559 53.582 52.037 -0.023 0.000 0.628 131 A CB -0.522 18.455 19.000 -0.038 0.000 0.814 131 A HN 0.503 nan 8.150 nan 0.000 0.444 132 E N 0.012 120.200 120.200 -0.021 0.000 2.204 132 E HA -0.148 4.236 4.350 0.056 0.000 0.194 132 E C 1.847 178.429 176.600 -0.029 0.000 0.989 132 E CA 0.856 57.241 56.400 -0.025 0.000 0.824 132 E CB -0.211 29.487 29.700 -0.003 0.000 0.756 132 E HN 0.573 nan 8.360 nan 0.000 0.477 133 E N 0.238 120.431 120.200 -0.012 0.000 2.077 133 E HA -0.073 4.311 4.350 0.056 0.000 0.193 133 E C 0.713 177.298 176.600 -0.024 0.000 0.989 133 E CA 0.502 56.895 56.400 -0.011 0.000 0.800 133 E CB -0.050 29.648 29.700 -0.003 0.000 0.746 133 E HN 0.231 nan 8.360 nan 0.000 0.452 134 L N 1.489 122.689 121.223 -0.038 0.000 2.287 134 L HA 0.266 4.639 4.340 0.056 0.000 0.280 134 L C -0.125 176.690 176.870 -0.092 0.000 1.055 134 L CA -0.140 54.681 54.840 -0.032 0.000 0.863 134 L CB 1.227 43.279 42.059 -0.012 0.000 1.245 134 L HN -0.200 nan 8.230 nan 0.000 0.432 135 T N 1.015 115.395 114.554 -0.290 0.000 2.843 135 T HA 0.374 4.757 4.350 0.056 0.000 0.302 135 T C 1.258 175.358 174.700 -1.001 0.000 1.232 135 T CA -0.670 61.178 62.100 -0.420 0.000 1.009 135 T CB 1.975 70.704 68.868 -0.232 0.000 1.254 135 T HN 0.271 nan 8.240 nan 0.000 0.504 136 I N 1.036 121.193 120.570 -0.688 0.000 2.335 136 I HA -0.184 4.019 4.170 0.056 0.000 0.251 136 I C 2.577 178.444 176.117 -0.418 0.000 1.129 136 I CA 1.336 62.301 61.300 -0.558 0.000 1.402 136 I CB -0.302 37.680 38.000 -0.031 0.000 1.069 136 I HN 0.804 nan 8.210 nan 0.000 0.424 137 A N 0.217 122.849 122.820 -0.312 0.000 2.225 137 A HA -0.138 4.216 4.320 0.056 0.000 0.215 137 A C 1.956 179.419 177.584 -0.203 0.000 1.164 137 A CA 1.246 53.163 52.037 -0.199 0.000 0.710 137 A CB -0.253 18.665 19.000 -0.137 0.000 0.780 137 A HN 0.402 nan 8.150 nan 0.000 0.473 138 K N -1.725 118.513 120.400 -0.269 0.000 2.447 138 K HA 0.221 4.575 4.320 0.056 0.000 0.205 138 K C -0.104 176.571 176.600 0.125 0.000 1.059 138 K CA -0.248 55.978 56.287 -0.101 0.000 1.065 138 K CB 0.370 32.856 32.500 -0.024 0.000 0.885 138 K HN 0.338 nan 8.250 nan 0.000 0.545 139 F N 2.159 122.149 119.950 0.068 0.000 2.811 139 F HA 0.051 4.611 4.527 0.055 0.000 0.301 139 F C 2.085 177.794 175.800 -0.153 0.000 1.151 139 F CA 0.244 58.361 58.000 0.195 0.000 1.412 139 F CB -0.177 38.893 39.000 0.116 0.000 1.113 139 F HN -0.011 nan 8.300 nan 0.000 0.579 140 Q N 0.263 119.963 119.800 -0.166 0.000 2.112 140 Q HA -0.219 4.155 4.340 0.056 0.000 0.206 140 Q C 1.148 177.077 176.000 -0.118 0.000 0.987 140 Q CA 1.464 57.114 55.803 -0.254 0.000 0.858 140 Q CB -0.490 28.130 28.738 -0.197 0.000 0.905 140 Q HN 0.340 nan 8.270 nan 0.000 0.420 141 N N -0.921 117.686 118.700 -0.157 0.000 2.203 141 N HA 0.111 4.884 4.740 0.056 0.000 0.207 141 N C 0.601 176.048 175.510 -0.105 0.000 1.130 141 N CA -0.052 52.913 53.050 -0.142 0.000 0.861 141 N CB 0.149 38.518 38.487 -0.196 0.000 1.005 141 N HN 0.051 nan 8.380 nan 0.000 0.507 142 F N 0.071 120.067 119.950 0.076 0.000 2.234 142 F HA -0.020 4.540 4.527 0.056 0.000 0.296 142 F C 2.117 177.950 175.800 0.055 0.000 1.089 142 F CA 0.467 58.521 58.000 0.091 0.000 1.343 142 F CB -0.533 38.549 39.000 0.136 0.000 1.040 142 F HN -0.152 nan 8.300 nan 0.000 0.498 143 V N 1.111 121.167 119.914 0.237 0.000 2.214 143 V HA -0.267 3.886 4.120 0.056 0.000 0.247 143 V C -0.232 175.926 176.094 0.106 0.000 1.051 143 V CA 2.128 64.513 62.300 0.142 0.000 1.003 143 V CB -2.200 29.702 31.823 0.132 0.000 0.635 143 V HN 0.138 nan 8.190 nan 0.000 0.447 144 P HA -0.145 nan 4.420 nan 0.000 0.218 144 P C 1.534 178.889 177.300 0.092 0.000 1.146 144 P CA 1.931 65.076 63.100 0.075 0.000 0.813 144 P CB -0.170 31.560 31.700 0.050 0.000 0.778 145 A N -0.825 122.058 122.820 0.106 0.000 1.929 145 A HA -0.124 4.229 4.320 0.056 0.000 0.216 145 A C 2.161 179.838 177.584 0.155 0.000 1.176 145 A CA 1.097 53.211 52.037 0.127 0.000 0.628 145 A CB -1.374 17.710 19.000 0.141 0.000 0.816 145 A HN 0.110 nan 8.150 nan 0.000 0.444 146 I N -0.544 120.102 120.570 0.127 0.000 2.179 146 I HA -0.302 3.902 4.170 0.056 0.000 0.242 146 I C 2.766 178.921 176.117 0.063 0.000 1.088 146 I CA 1.385 62.730 61.300 0.075 0.000 1.357 146 I CB -0.554 37.460 38.000 0.024 0.000 1.051 146 I HN 0.433 nan 8.210 nan 0.000 0.409 147 Q N -0.110 119.735 119.800 0.076 0.000 2.096 147 Q HA -0.307 4.066 4.340 0.056 0.000 0.204 147 Q C 2.162 178.211 176.000 0.082 0.000 0.982 147 Q CA 2.227 58.072 55.803 0.070 0.000 0.850 147 Q CB -0.425 28.359 28.738 0.077 0.000 0.901 147 Q HN 0.611 nan 8.270 nan 0.000 0.422 148 H N 0.815 119.902 119.070 0.029 0.000 2.290 148 H HA -0.128 4.461 4.556 0.056 0.000 0.298 148 H C 1.916 177.258 175.328 0.022 0.000 1.087 148 H CA 1.782 57.846 56.048 0.026 0.000 1.291 148 H CB 0.174 29.952 29.762 0.028 0.000 1.369 148 H HN 0.080 nan 8.280 nan 0.000 0.492 149 E N 0.173 120.319 120.200 -0.091 0.000 2.085 149 E HA -0.139 4.244 4.350 0.056 0.000 0.194 149 E C 2.526 179.049 176.600 -0.129 0.000 0.994 149 E CA 1.117 57.428 56.400 -0.148 0.000 0.801 149 E CB -0.795 28.899 29.700 -0.010 0.000 0.743 149 E HN 0.425 nan 8.360 nan 0.000 0.453 150 V N 0.805 120.668 119.914 -0.086 0.000 2.515 150 V HA -0.211 3.942 4.120 0.056 0.000 0.250 150 V C 2.230 178.289 176.094 -0.058 0.000 1.058 150 V CA 1.625 63.876 62.300 -0.082 0.000 1.064 150 V CB -0.121 31.665 31.823 -0.061 0.000 0.675 150 V HN 0.139 nan 8.190 nan 0.000 0.461 151 R N -0.306 120.153 120.500 -0.068 0.000 2.093 151 R HA -0.088 4.285 4.340 0.056 0.000 0.224 151 R C 2.407 178.644 176.300 -0.106 0.000 1.101 151 R CA 1.577 57.641 56.100 -0.059 0.000 0.979 151 R CB -0.293 29.993 30.300 -0.023 0.000 0.877 151 R HN 0.527 nan 8.270 nan 0.000 0.441 152 K N 0.468 120.757 120.400 -0.185 0.000 1.991 152 K HA -0.207 4.146 4.320 0.056 0.000 0.212 152 K C 1.896 178.423 176.600 -0.122 0.000 1.049 152 K CA 1.764 57.939 56.287 -0.186 0.000 0.932 152 K CB -0.309 32.008 32.500 -0.305 0.000 0.717 152 K HN 0.082 nan 8.250 nan 0.000 0.441 153 F N 1.294 121.097 119.950 -0.246 0.000 2.095 153 F HA -0.234 4.326 4.527 0.056 0.000 0.298 153 F C 2.360 177.923 175.800 -0.396 0.000 1.104 153 F CA 2.003 59.842 58.000 -0.269 0.000 1.232 153 F CB -0.216 38.630 39.000 -0.258 0.000 0.987 153 F HN 0.089 nan 8.300 nan 0.000 0.475 154 M N 0.355 119.827 119.600 -0.214 0.000 2.108 154 M HA -0.169 4.344 4.480 0.056 0.000 0.261 154 M C 2.157 178.167 176.300 -0.484 0.000 1.066 154 M CA 2.076 57.033 55.300 -0.572 0.000 1.107 154 M CB -0.341 32.050 32.600 -0.349 0.000 1.356 154 M HN 0.270 nan 8.290 nan 0.000 0.406 155 A N -0.426 122.247 122.820 -0.245 0.000 2.168 155 A HA -0.123 4.230 4.320 0.056 0.000 0.215 155 A C 1.669 179.162 177.584 -0.151 0.000 1.152 155 A CA 1.694 53.655 52.037 -0.126 0.000 0.716 155 A CB -0.532 18.430 19.000 -0.064 0.000 0.794 155 A HN 0.730 nan 8.150 nan 0.000 0.465 156 E N -0.435 119.606 120.200 -0.266 0.000 2.290 156 E HA 0.043 4.427 4.350 0.056 0.000 0.199 156 E C 1.241 177.673 176.600 -0.279 0.000 0.912 156 E CA 1.188 57.453 56.400 -0.226 0.000 0.924 156 E CB -0.734 28.841 29.700 -0.208 0.000 0.901 156 E HN 0.504 nan 8.360 nan 0.000 0.487 157 N N -0.338 118.032 118.700 -0.550 0.000 2.207 157 N HA 0.007 4.780 4.740 0.056 0.000 0.182 157 N C -0.527 174.945 175.510 -0.063 0.000 1.020 157 N CA 0.926 53.668 53.050 -0.513 0.000 0.858 157 N CB 0.045 37.816 38.487 -1.195 0.000 0.991 157 N HN 0.176 nan 8.380 nan 0.000 0.427 158 W N 1.696 122.832 121.300 -0.272 0.000 2.329 158 W HA 0.372 5.066 4.660 0.055 0.000 0.312 158 W C 0.561 177.043 176.519 -0.061 0.000 1.054 158 W CA -1.087 56.145 57.345 -0.188 0.000 1.245 158 W CB 0.412 29.519 29.460 -0.588 0.000 1.255 158 W HN 0.142 nan 8.180 nan 0.000 0.436 159 K N -0.240 120.312 120.400 0.254 0.000 2.504 159 K HA 0.261 4.614 4.320 0.056 0.000 0.203 159 K C 0.785 177.504 176.600 0.198 0.000 1.350 159 K CA 0.102 56.493 56.287 0.173 0.000 0.953 159 K CB 0.077 32.630 32.500 0.088 0.000 1.243 159 K HN 0.135 nan 8.250 nan 0.000 0.534 160 E N 2.213 122.555 120.200 0.236 0.000 2.392 160 E HA 0.005 4.388 4.350 0.056 0.000 0.256 160 E C 0.088 176.823 176.600 0.226 0.000 1.145 160 E CA 0.250 56.753 56.400 0.173 0.000 0.929 160 E CB -0.005 29.756 29.700 0.102 0.000 0.998 160 E HN 0.206 nan 8.360 nan 0.000 0.442 161 D N 0.221 120.689 120.400 0.114 0.000 2.224 161 D HA 0.149 4.822 4.640 0.056 0.000 0.205 161 D C 0.453 176.779 176.300 0.045 0.000 0.965 161 D CA 1.755 55.812 54.000 0.095 0.000 0.852 161 D CB 0.378 41.196 40.800 0.029 0.000 0.947 161 D HN 0.808 nan 8.370 nan 0.000 0.494 162 E N -0.308 119.849 120.200 -0.071 0.000 2.260 162 E HA 0.624 5.008 4.350 0.056 0.000 0.266 162 E C -0.155 176.173 176.600 -0.453 0.000 0.887 162 E CA -0.510 55.721 56.400 -0.283 0.000 0.777 162 E CB 1.553 31.142 29.700 -0.184 0.000 1.205 162 E HN 0.142 nan 8.360 nan 0.000 0.414 163 G N -0.476 107.716 108.800 -1.013 0.000 2.695 163 G HA2 0.608 4.601 3.960 0.056 0.000 0.290 163 G HA3 0.608 4.601 3.960 0.056 0.000 0.290 163 G C -1.320 173.165 174.900 -0.690 0.000 1.410 163 G CA -0.461 44.151 45.100 -0.813 0.000 0.844 163 G HN 0.945 nan 8.290 nan 0.000 0.478 164 V N 1.130 120.864 119.914 -0.301 0.000 2.376 164 V HA 0.559 4.712 4.120 0.056 0.000 0.287 164 V C -0.400 175.650 176.094 -0.073 0.000 1.015 164 V CA -0.462 61.733 62.300 -0.175 0.000 0.834 164 V CB 0.607 32.357 31.823 -0.121 0.000 1.001 164 V HN 0.812 nan 8.190 nan 0.000 0.428 165 I N 1.874 122.411 120.570 -0.056 0.000 2.892 165 I HA 0.682 4.885 4.170 0.056 0.000 0.306 165 I C -0.561 175.543 176.117 -0.022 0.000 1.078 165 I CA -1.146 60.143 61.300 -0.018 0.000 1.032 165 I CB 2.054 40.014 38.000 -0.067 0.000 1.229 165 I HN 0.368 nan 8.210 nan 0.000 0.435 166 N N 2.747 121.451 118.700 0.007 0.000 2.462 166 N HA 0.299 5.072 4.740 0.056 0.000 0.242 166 N C 0.465 175.969 175.510 -0.010 0.000 1.010 166 N CA -0.496 52.545 53.050 -0.015 0.000 0.939 166 N CB 0.936 39.416 38.487 -0.012 0.000 1.127 166 N HN 0.849 nan 8.380 nan 0.000 0.509 167 L N 4.568 125.758 121.223 -0.056 0.000 1.989 167 L HA -0.057 4.316 4.340 0.056 0.000 0.211 167 L C 1.695 178.526 176.870 -0.063 0.000 1.071 167 L CA 1.623 56.420 54.840 -0.071 0.000 0.749 167 L CB -0.748 41.226 42.059 -0.142 0.000 0.890 167 L HN 0.706 nan 8.230 nan 0.000 0.431 168 L N -0.355 120.810 121.223 -0.097 0.000 2.127 168 L HA -0.229 4.144 4.340 0.056 0.000 0.211 168 L C 2.459 179.294 176.870 -0.058 0.000 1.089 168 L CA 2.008 56.785 54.840 -0.105 0.000 0.757 168 L CB -0.656 41.318 42.059 -0.141 0.000 0.899 168 L HN 0.544 nan 8.230 nan 0.000 0.434 169 E N -1.489 118.696 120.200 -0.026 0.000 2.299 169 E HA -0.150 4.234 4.350 0.056 0.000 0.193 169 E C 1.016 177.637 176.600 0.034 0.000 0.998 169 E CA 0.700 57.102 56.400 0.003 0.000 0.851 169 E CB 0.167 29.880 29.700 0.021 0.000 0.795 169 E HN 0.525 nan 8.360 nan 0.000 0.492 170 D N -0.534 119.904 120.400 0.062 0.000 2.327 170 D HA -0.006 4.667 4.640 0.056 0.000 0.205 170 D C 1.464 177.737 176.300 -0.045 0.000 0.989 170 D CA 0.295 54.367 54.000 0.121 0.000 0.873 170 D CB 0.050 41.049 40.800 0.333 0.000 0.955 170 D HN 0.236 nan 8.370 nan 0.000 0.515 171 C N 0.302 119.569 119.300 -0.056 0.000 2.495 171 C HA 0.151 4.645 4.460 0.056 0.000 0.275 171 C C 2.570 177.485 174.990 -0.124 0.000 1.392 171 C CA 0.455 59.413 59.018 -0.101 0.000 1.766 171 C CB -0.766 26.929 27.740 -0.074 0.000 1.933 171 C HN 0.380 nan 8.230 nan 0.000 0.519 172 G N 0.486 109.226 108.800 -0.101 0.000 2.430 172 G HA2 0.117 4.111 3.960 0.056 0.000 0.216 172 G HA3 0.117 4.111 3.960 0.056 0.000 0.216 172 G C 1.787 176.608 174.900 -0.131 0.000 1.146 172 G CA 0.901 45.941 45.100 -0.101 0.000 0.793 172 G HN 0.559 nan 8.290 nan 0.000 0.537 173 A N 0.735 123.458 122.820 -0.162 0.000 1.930 173 A HA 0.189 4.542 4.320 0.056 0.000 0.215 173 A C 2.387 179.784 177.584 -0.311 0.000 1.176 173 A CA 1.324 53.245 52.037 -0.192 0.000 0.632 173 A CB -0.252 18.664 19.000 -0.140 0.000 0.819 173 A HN 0.364 nan 8.150 nan 0.000 0.445 174 M N -0.555 118.779 119.600 -0.444 0.000 2.254 174 M HA -0.003 4.511 4.480 0.056 0.000 0.265 174 M C 1.753 177.913 176.300 -0.233 0.000 1.066 174 M CA 0.885 55.923 55.300 -0.436 0.000 1.123 174 M CB -0.323 31.983 32.600 -0.490 0.000 1.388 174 M HN 0.234 nan 8.290 nan 0.000 0.425 175 I N 0.233 120.695 120.570 -0.180 0.000 2.252 175 I HA -0.212 3.992 4.170 0.056 0.000 0.245 175 I C 2.467 178.529 176.117 -0.091 0.000 1.102 175 I CA 1.375 62.605 61.300 -0.117 0.000 1.385 175 I CB -0.878 37.066 38.000 -0.093 0.000 1.064 175 I HN 0.267 nan 8.210 nan 0.000 0.414 176 I N 1.810 122.319 120.570 -0.101 0.000 2.193 176 I HA -0.229 3.975 4.170 0.056 0.000 0.240 176 I C 1.964 178.037 176.117 -0.075 0.000 1.084 176 I CA 1.623 62.879 61.300 -0.075 0.000 1.365 176 I CB -0.632 37.326 38.000 -0.071 0.000 1.064 176 I HN 0.161 nan 8.210 nan 0.000 0.410 177 N N -0.383 118.266 118.700 -0.085 0.000 2.443 177 N HA -0.134 4.640 4.740 0.056 0.000 0.184 177 N C 1.765 177.244 175.510 -0.052 0.000 1.037 177 N CA 1.374 54.384 53.050 -0.067 0.000 0.896 177 N CB -0.552 37.898 38.487 -0.061 0.000 0.959 177 N HN 0.420 nan 8.380 nan 0.000 0.442 178 T N -0.485 114.034 114.554 -0.058 0.000 3.010 178 T HA 0.238 4.622 4.350 0.056 0.000 0.252 178 T C 1.795 176.511 174.700 0.026 0.000 1.047 178 T CA 0.707 62.793 62.100 -0.023 0.000 1.140 178 T CB -0.016 68.815 68.868 -0.060 0.000 0.885 178 T HN 0.226 nan 8.240 nan 0.000 0.464 179 A N 0.396 123.228 122.820 0.019 0.000 1.902 179 A HA -0.080 4.273 4.320 0.056 0.000 0.217 179 A C 2.641 180.252 177.584 0.045 0.000 1.181 179 A CA 1.726 53.817 52.037 0.090 0.000 0.623 179 A CB -1.259 17.786 19.000 0.075 0.000 0.818 179 A HN 0.694 nan 8.150 nan 0.000 0.443 180 C N -1.342 117.898 119.300 -0.101 0.000 2.425 180 C HA -0.091 4.402 4.460 0.056 0.000 0.277 180 C C 2.790 177.792 174.990 0.020 0.000 1.280 180 C CA 1.280 60.164 59.018 -0.224 0.000 1.744 180 C CB -1.219 26.295 27.740 -0.376 0.000 1.989 180 C HN 0.709 nan 8.230 nan 0.000 0.491 181 Q N 0.201 120.042 119.800 0.069 0.000 2.096 181 Q HA -0.155 4.218 4.340 0.056 0.000 0.204 181 Q C 2.201 178.340 176.000 0.231 0.000 0.982 181 Q CA 2.025 57.908 55.803 0.134 0.000 0.850 181 Q CB -0.576 28.248 28.738 0.143 0.000 0.901 181 Q HN 0.734 nan 8.270 nan 0.000 0.422 182 C N -0.902 118.593 119.300 0.326 0.000 2.446 182 C HA -0.011 4.483 4.460 0.056 0.000 0.277 182 C C 1.992 177.387 174.990 0.674 0.000 1.275 182 C CA 0.602 60.025 59.018 0.675 0.000 1.727 182 C CB -0.771 27.339 27.740 0.616 0.000 2.010 182 C HN 0.494 nan 8.230 nan 0.000 0.486 183 L N -2.849 118.625 121.223 0.418 0.000 2.817 183 L HA 0.364 4.738 4.340 0.056 0.000 0.248 183 L C 0.037 177.162 176.870 0.426 0.000 1.133 183 L CA 0.190 55.267 54.840 0.396 0.000 0.935 183 L CB -0.353 41.890 42.059 0.307 0.000 1.266 183 L HN 0.235 nan 8.230 nan 0.000 0.535 184 F N 1.003 120.973 119.950 0.033 0.000 2.422 184 F HA 0.575 5.135 4.527 0.055 0.000 0.333 184 F C 1.276 177.070 175.800 -0.010 0.000 1.095 184 F CA -0.957 57.033 58.000 -0.017 0.000 1.038 184 F CB 1.705 40.671 39.000 -0.056 0.000 1.156 184 F HN -0.137 nan 8.300 nan 0.000 0.483 185 G N 1.308 110.146 108.800 0.064 0.000 2.503 185 G HA2 0.060 4.054 3.960 0.056 0.000 0.257 185 G HA3 0.060 4.054 3.960 0.056 0.000 0.257 185 G C 0.687 175.615 174.900 0.048 0.000 1.214 185 G CA -0.354 44.762 45.100 0.026 0.000 0.839 185 G HN 0.869 nan 8.290 nan 0.000 0.559 186 E N 0.447 120.663 120.200 0.027 0.000 2.114 186 E HA -0.268 4.115 4.350 0.056 0.000 0.199 186 E C 1.647 178.263 176.600 0.026 0.000 1.008 186 E CA 1.991 58.407 56.400 0.026 0.000 0.810 186 E CB 0.014 29.719 29.700 0.007 0.000 0.739 186 E HN 0.625 nan 8.360 nan 0.000 0.456 187 D N 0.300 120.707 120.400 0.011 0.000 2.277 187 D HA -0.146 4.527 4.640 0.056 0.000 0.208 187 D C 1.967 178.275 176.300 0.013 0.000 0.962 187 D CA 0.285 54.289 54.000 0.007 0.000 0.865 187 D CB -0.369 40.427 40.800 -0.008 0.000 0.939 187 D HN 0.275 nan 8.370 nan 0.000 0.510 188 L N -0.091 121.141 121.223 0.015 0.000 2.341 188 L HA 0.238 4.612 4.340 0.056 0.000 0.214 188 L C 1.905 178.834 176.870 0.099 0.000 1.115 188 L CA 1.035 55.886 54.840 0.019 0.000 0.820 188 L CB -0.253 41.764 42.059 -0.071 0.000 0.944 188 L HN -0.202 nan 8.230 nan 0.000 0.452 189 R N -0.753 119.814 120.500 0.112 0.000 2.193 189 R HA -0.000 4.373 4.340 0.056 0.000 0.213 189 R C 2.003 178.348 176.300 0.075 0.000 1.055 189 R CA 0.698 56.864 56.100 0.110 0.000 0.995 189 R CB -0.010 30.346 30.300 0.093 0.000 0.893 189 R HN 0.335 nan 8.270 nan 0.000 0.459 190 K N -0.037 120.398 120.400 0.058 0.000 2.097 190 K HA -0.022 4.331 4.320 0.056 0.000 0.205 190 K C 1.834 178.463 176.600 0.048 0.000 1.050 190 K CA 0.825 57.139 56.287 0.044 0.000 0.938 190 K CB 0.131 32.650 32.500 0.030 0.000 0.718 190 K HN -0.024 nan 8.250 nan 0.000 0.442 191 R N 0.322 120.855 120.500 0.055 0.000 2.246 191 R HA 0.130 4.503 4.340 0.056 0.000 0.199 191 R C 0.058 176.418 176.300 0.099 0.000 0.984 191 R CA 0.216 56.352 56.100 0.061 0.000 1.015 191 R CB -0.056 30.274 30.300 0.051 0.000 0.930 191 R HN 0.063 nan 8.270 nan 0.000 0.475 192 L N 1.979 123.271 121.223 0.115 0.000 2.441 192 L HA 0.290 4.664 4.340 0.056 0.000 0.270 192 L C -0.759 176.189 176.870 0.130 0.000 0.973 192 L CA -1.059 53.882 54.840 0.167 0.000 0.842 192 L CB 1.441 43.595 42.059 0.158 0.000 1.239 192 L HN 0.021 nan 8.230 nan 0.000 0.406 193 N N 4.193 122.986 118.700 0.154 0.000 2.408 193 N HA 0.455 5.228 4.740 0.056 0.000 0.260 193 N C 0.780 176.358 175.510 0.114 0.000 1.242 193 N CA 0.211 53.330 53.050 0.114 0.000 0.959 193 N CB 0.909 39.461 38.487 0.108 0.000 1.201 193 N HN 0.616 nan 8.380 nan 0.000 0.511 194 A N 0.729 123.587 122.820 0.064 0.000 1.841 194 A HA -0.125 4.229 4.320 0.056 0.000 0.214 194 A C 2.193 179.834 177.584 0.095 0.000 1.195 194 A CA 1.454 53.516 52.037 0.041 0.000 0.611 194 A CB -0.912 18.089 19.000 0.002 0.000 0.835 194 A HN 0.809 nan 8.150 nan 0.000 0.443 195 R N -1.035 119.519 120.500 0.090 0.000 2.122 195 R HA -0.319 4.054 4.340 0.056 0.000 0.236 195 R C 2.225 178.599 176.300 0.123 0.000 1.129 195 R CA 2.593 58.747 56.100 0.090 0.000 0.925 195 R CB -0.777 29.577 30.300 0.090 0.000 0.850 195 R HN 0.715 nan 8.270 nan 0.000 0.431 196 H N -0.452 118.660 119.070 0.071 0.000 2.321 196 H HA -0.221 4.369 4.556 0.056 0.000 0.295 196 H C 1.820 177.212 175.328 0.107 0.000 1.102 196 H CA 2.432 58.527 56.048 0.079 0.000 1.266 196 H CB -0.689 29.128 29.762 0.090 0.000 1.363 196 H HN 0.371 nan 8.280 nan 0.000 0.492 197 F N 0.451 120.304 119.950 -0.162 0.000 2.126 197 F HA -0.181 4.379 4.527 0.055 0.000 0.299 197 F C 2.604 178.293 175.800 -0.185 0.000 1.096 197 F CA 1.477 59.346 58.000 -0.219 0.000 1.255 197 F CB -0.557 38.379 39.000 -0.107 0.000 0.997 197 F HN 0.328 nan 8.300 nan 0.000 0.479 198 A N -0.061 122.680 122.820 -0.131 0.000 1.940 198 A HA -0.267 4.087 4.320 0.056 0.000 0.219 198 A C 2.074 179.507 177.584 -0.252 0.000 1.176 198 A CA 1.921 53.828 52.037 -0.216 0.000 0.631 198 A CB -0.845 18.093 19.000 -0.104 0.000 0.814 198 A HN 0.606 nan 8.150 nan 0.000 0.446 199 Q N -0.524 119.163 119.800 -0.188 0.000 2.084 199 Q HA -0.108 4.265 4.340 0.056 0.000 0.202 199 Q C 2.089 177.959 176.000 -0.216 0.000 0.978 199 Q CA 1.384 57.096 55.803 -0.153 0.000 0.844 199 Q CB -0.345 28.356 28.738 -0.062 0.000 0.898 199 Q HN 0.683 nan 8.270 nan 0.000 0.426 200 L N 0.413 121.433 121.223 -0.338 0.000 2.079 200 L HA -0.225 4.149 4.340 0.056 0.000 0.210 200 L C 2.280 178.960 176.870 -0.317 0.000 1.081 200 L CA 0.999 55.642 54.840 -0.330 0.000 0.752 200 L CB -0.364 41.444 42.059 -0.418 0.000 0.896 200 L HN 0.298 nan 8.230 nan 0.000 0.433 201 L N -1.353 119.605 121.223 -0.443 0.000 2.141 201 L HA -0.184 4.190 4.340 0.056 0.000 0.209 201 L C 2.791 179.509 176.870 -0.253 0.000 1.094 201 L CA 0.978 55.596 54.840 -0.370 0.000 0.763 201 L CB -0.453 41.315 42.059 -0.486 0.000 0.908 201 L HN 0.237 nan 8.230 nan 0.000 0.437 202 S N 0.064 115.633 115.700 -0.219 0.000 2.368 202 S HA -0.185 4.319 4.470 0.056 0.000 0.225 202 S C 2.018 176.571 174.600 -0.079 0.000 1.030 202 S CA 1.266 59.383 58.200 -0.140 0.000 0.999 202 S CB 0.010 63.145 63.200 -0.108 0.000 0.844 202 S HN 0.327 nan 8.310 nan 0.000 0.459 203 K N 0.201 120.556 120.400 -0.074 0.000 2.097 203 K HA -0.045 4.309 4.320 0.056 0.000 0.206 203 K C 2.224 178.816 176.600 -0.013 0.000 1.049 203 K CA 1.572 57.837 56.287 -0.035 0.000 0.933 203 K CB -0.283 32.197 32.500 -0.033 0.000 0.717 203 K HN 0.449 nan 8.250 nan 0.000 0.442 204 M N 0.907 120.500 119.600 -0.012 0.000 2.159 204 M HA -0.196 4.317 4.480 0.056 0.000 0.263 204 M C 2.057 178.406 176.300 0.083 0.000 1.063 204 M CA 1.702 57.025 55.300 0.039 0.000 1.110 204 M CB -0.276 32.373 32.600 0.081 0.000 1.374 204 M HN 0.111 nan 8.290 nan 0.000 0.411 205 E N -0.252 119.994 120.200 0.076 0.000 2.110 205 E HA -0.132 4.251 4.350 0.056 0.000 0.193 205 E C 1.757 178.402 176.600 0.075 0.000 0.988 205 E CA 1.998 58.466 56.400 0.114 0.000 0.804 205 E CB -0.895 28.831 29.700 0.044 0.000 0.745 205 E HN 0.198 nan 8.360 nan 0.000 0.458 206 S N -0.203 115.519 115.700 0.037 0.000 2.469 206 S HA -0.134 4.369 4.470 0.056 0.000 0.238 206 S C 1.810 176.428 174.600 0.030 0.000 0.998 206 S CA 0.931 59.148 58.200 0.028 0.000 0.957 206 S CB -0.584 62.625 63.200 0.014 0.000 0.764 206 S HN 0.471 nan 8.310 nan 0.000 0.514 207 S N 0.672 116.391 115.700 0.032 0.000 2.442 207 S HA 0.047 4.550 4.470 0.056 0.000 0.236 207 S C 0.687 175.305 174.600 0.029 0.000 1.007 207 S CA 0.245 58.459 58.200 0.024 0.000 0.965 207 S CB -0.366 62.842 63.200 0.013 0.000 0.773 207 S HN 0.374 nan 8.310 nan 0.000 0.504 208 L N 2.161 123.411 121.223 0.046 0.000 2.540 208 L HA 0.176 4.549 4.340 0.056 0.000 0.276 208 L C 0.180 177.073 176.870 0.038 0.000 1.212 208 L CA 0.491 55.360 54.840 0.050 0.000 0.893 208 L CB 0.332 42.435 42.059 0.073 0.000 1.138 208 L HN 0.391 nan 8.230 nan 0.000 0.491 209 I N 6.198 126.791 120.570 0.037 0.000 2.355 209 I HA 0.358 4.561 4.170 0.056 0.000 0.288 209 I C -2.171 173.961 176.117 0.025 0.000 0.999 209 I CA -1.821 59.496 61.300 0.027 0.000 1.163 209 I CB 2.045 40.059 38.000 0.025 0.000 1.316 209 I HN 0.401 nan 8.210 nan 0.000 0.454 210 P HA 0.445 nan 4.420 nan 0.000 0.290 210 P C -0.109 177.185 177.300 -0.010 0.000 1.276 210 P CA 0.048 63.153 63.100 0.008 0.000 0.808 210 P CB 1.677 33.380 31.700 0.006 0.000 0.966 211 A N 2.826 125.631 122.820 -0.025 0.000 3.250 211 A HA -0.104 4.249 4.320 0.056 0.000 0.256 211 A C 0.991 178.531 177.584 -0.073 0.000 1.231 211 A CA 0.687 52.693 52.037 -0.051 0.000 1.193 211 A CB -2.364 16.612 19.000 -0.040 0.000 1.149 211 A HN 0.662 nan 8.150 nan 0.000 0.930 212 A N 0.634 123.419 122.820 -0.058 0.000 3.063 212 A HA 0.546 4.899 4.320 0.056 0.000 0.263 212 A C 0.501 178.008 177.584 -0.129 0.000 1.736 212 A CA 0.513 52.519 52.037 -0.052 0.000 1.408 212 A CB -0.708 18.293 19.000 0.001 0.000 1.108 212 A HN 1.250 nan 8.150 nan 0.000 0.621 213 V N 1.942 121.720 119.914 -0.226 0.000 2.715 213 V HA 0.096 4.250 4.120 0.056 0.000 0.299 213 V C 0.295 176.187 176.094 -0.336 0.000 1.054 213 V CA -0.178 61.834 62.300 -0.479 0.000 1.077 213 V CB -0.133 31.446 31.823 -0.406 0.000 0.972 213 V HN 0.611 nan 8.190 nan 0.000 0.484 214 F N 4.390 124.329 119.950 -0.019 0.000 2.578 214 F HA 0.398 4.958 4.527 0.055 0.000 0.376 214 F C 0.253 176.034 175.800 -0.030 0.000 1.085 214 F CA -0.379 57.610 58.000 -0.019 0.000 1.260 214 F CB -0.260 38.727 39.000 -0.023 0.000 1.095 214 F HN 0.340 nan 8.300 nan 0.000 0.573 215 M N 4.525 124.193 119.600 0.113 0.000 2.602 215 M HA 0.615 5.128 4.480 0.056 0.000 0.312 215 M C -2.155 174.182 176.300 0.061 0.000 1.181 215 M CA -2.456 52.922 55.300 0.131 0.000 0.910 215 M CB 0.652 33.318 32.600 0.110 0.000 1.723 215 M HN 0.390 nan 8.290 nan 0.000 0.459 222 P HA 0.635 nan 4.420 nan 0.000 0.295 222 P C -0.726 176.582 177.300 0.015 0.000 1.354 222 P CA -0.204 62.905 63.100 0.015 0.000 0.814 222 P CB 1.537 33.246 31.700 0.015 0.000 0.935 223 L N 6.164 127.395 121.223 0.014 0.000 2.469 223 L HA 0.353 4.727 4.340 0.056 0.000 0.253 223 L C -0.670 176.208 176.870 0.013 0.000 1.143 223 L CA -1.971 52.877 54.840 0.014 0.000 0.804 223 L CB -0.451 41.617 42.059 0.014 0.000 1.214 223 L HN 0.199 nan 8.230 nan 0.000 0.476 224 P HA -0.269 nan 4.420 nan 0.000 0.217 224 P C 1.181 178.488 177.300 0.012 0.000 1.151 224 P CA 2.280 65.387 63.100 0.012 0.000 0.849 224 P CB 0.047 31.754 31.700 0.012 0.000 0.787 225 Q N 0.162 119.969 119.800 0.012 0.000 2.291 225 Q HA -0.073 4.301 4.340 0.056 0.000 0.205 225 Q C 2.239 178.245 176.000 0.011 0.000 0.970 225 Q CA 2.012 57.823 55.803 0.012 0.000 0.876 225 Q CB -1.668 27.078 28.738 0.013 0.000 0.935 225 Q HN 0.322 nan 8.270 nan 0.000 0.455 226 S N 0.027 115.734 115.700 0.011 0.000 2.461 226 S HA 0.250 4.754 4.470 0.056 0.000 0.228 226 S C 2.392 176.999 174.600 0.012 0.000 1.005 226 S CA 0.570 58.776 58.200 0.009 0.000 0.942 226 S CB -0.050 63.156 63.200 0.009 0.000 0.776 226 S HN 0.861 nan 8.310 nan 0.000 0.514 227 A N 2.303 125.131 122.820 0.013 0.000 1.930 227 A HA -0.050 4.303 4.320 0.056 0.000 0.217 227 A C 2.161 179.755 177.584 0.016 0.000 1.175 227 A CA 0.924 52.970 52.037 0.015 0.000 0.627 227 A CB -0.327 18.682 19.000 0.015 0.000 0.815 227 A HN 0.338 nan 8.150 nan 0.000 0.443 228 R N -1.143 119.365 120.500 0.014 0.000 2.066 228 R HA -0.148 4.225 4.340 0.056 0.000 0.232 228 R C 2.355 178.662 176.300 0.012 0.000 1.131 228 R CA 1.439 57.547 56.100 0.013 0.000 0.955 228 R CB -1.004 29.302 30.300 0.010 0.000 0.851 228 R HN 0.646 nan 8.270 nan 0.000 0.432 229 C N 1.158 120.464 119.300 0.010 0.000 2.413 229 C HA -0.113 4.380 4.460 0.056 0.000 0.277 229 C C 2.636 177.635 174.990 0.015 0.000 1.265 229 C CA 0.956 59.979 59.018 0.008 0.000 1.752 229 C CB -0.767 26.974 27.740 0.002 0.000 1.998 229 C HN 0.400 nan 8.230 nan 0.000 0.489 230 R N 0.647 121.158 120.500 0.019 0.000 2.083 230 R HA -0.137 4.237 4.340 0.056 0.000 0.237 230 R C 2.186 178.505 176.300 0.032 0.000 1.137 230 R CA 2.076 58.192 56.100 0.027 0.000 0.951 230 R CB -0.476 29.840 30.300 0.026 0.000 0.851 230 R HN 0.677 nan 8.270 nan 0.000 0.434 231 E N 0.815 121.032 120.200 0.029 0.000 2.051 231 E HA -0.188 4.196 4.350 0.056 0.000 0.192 231 E C 2.203 178.826 176.600 0.037 0.000 0.991 231 E CA 1.125 57.545 56.400 0.033 0.000 0.799 231 E CB -0.231 29.487 29.700 0.030 0.000 0.748 231 E HN 0.384 nan 8.360 nan 0.000 0.449 232 A N 1.812 124.648 122.820 0.028 0.000 1.892 232 A HA -0.268 4.085 4.320 0.056 0.000 0.218 232 A C 2.119 179.727 177.584 0.040 0.000 1.188 232 A CA 1.773 53.824 52.037 0.022 0.000 0.631 232 A CB -0.547 18.451 19.000 -0.004 0.000 0.822 232 A HN 0.108 nan 8.150 nan 0.000 0.447 233 R N -0.803 119.723 120.500 0.044 0.000 2.092 233 R HA -0.017 4.356 4.340 0.056 0.000 0.231 233 R C 2.518 178.859 176.300 0.068 0.000 1.119 233 R CA 1.073 57.208 56.100 0.059 0.000 0.970 233 R CB -0.484 29.849 30.300 0.054 0.000 0.864 233 R HN 0.526 nan 8.270 nan 0.000 0.440 234 A N 1.391 124.249 122.820 0.063 0.000 1.908 234 A HA -0.244 4.110 4.320 0.056 0.000 0.218 234 A C 2.047 179.672 177.584 0.068 0.000 1.181 234 A CA 1.644 53.719 52.037 0.065 0.000 0.627 234 A CB -0.455 18.579 19.000 0.056 0.000 0.818 234 A HN 0.426 nan 8.150 nan 0.000 0.445 235 E N -0.902 119.341 120.200 0.072 0.000 2.150 235 E HA -0.164 4.219 4.350 0.056 0.000 0.193 235 E C 1.780 178.444 176.600 0.106 0.000 0.985 235 E CA 1.101 57.553 56.400 0.086 0.000 0.814 235 E CB -0.123 29.633 29.700 0.094 0.000 0.752 235 E HN 0.455 nan 8.360 nan 0.000 0.466 236 L N 0.844 122.132 121.223 0.109 0.000 2.209 236 L HA -0.055 4.318 4.340 0.056 0.000 0.207 236 L C 2.336 179.269 176.870 0.105 0.000 1.094 236 L CA 1.442 56.364 54.840 0.137 0.000 0.790 236 L CB -0.218 41.940 42.059 0.165 0.000 0.932 236 L HN 0.139 nan 8.230 nan 0.000 0.447 237 Q N -0.471 119.379 119.800 0.084 0.000 2.083 237 Q HA -0.252 4.122 4.340 0.056 0.000 0.198 237 Q C 2.247 178.282 176.000 0.059 0.000 0.969 237 Q CA 1.709 57.552 55.803 0.067 0.000 0.838 237 Q CB -0.047 28.734 28.738 0.071 0.000 0.900 237 Q HN 0.491 nan 8.270 nan 0.000 0.436 238 K N 0.558 120.995 120.400 0.062 0.000 2.002 238 K HA -0.171 4.182 4.320 0.056 0.000 0.209 238 K C 1.946 178.575 176.600 0.049 0.000 1.048 238 K CA 1.661 57.980 56.287 0.053 0.000 0.930 238 K CB -0.289 32.244 32.500 0.054 0.000 0.714 238 K HN 0.265 nan 8.250 nan 0.000 0.438 239 I N 1.659 122.267 120.570 0.063 0.000 2.423 239 I HA -0.288 3.915 4.170 0.056 0.000 0.254 239 I C 2.210 178.349 176.117 0.037 0.000 1.151 239 I CA 0.912 62.248 61.300 0.060 0.000 1.421 239 I CB -0.236 37.819 38.000 0.092 0.000 1.079 239 I HN 0.228 nan 8.210 nan 0.000 0.431 240 L N 0.380 121.622 121.223 0.031 0.000 2.046 240 L HA -0.131 4.243 4.340 0.056 0.000 0.208 240 L C 2.739 179.606 176.870 -0.004 0.000 1.077 240 L CA 1.540 56.381 54.840 0.002 0.000 0.747 240 L CB -1.188 40.870 42.059 -0.001 0.000 0.896 240 L HN 0.325 nan 8.230 nan 0.000 0.432 241 G N -0.282 108.523 108.800 0.009 0.000 2.440 241 G HA2 -0.268 3.726 3.960 0.056 0.000 0.218 241 G HA3 -0.268 3.726 3.960 0.056 0.000 0.218 241 G C 1.387 176.288 174.900 0.002 0.000 1.154 241 G CA 0.647 45.751 45.100 0.006 0.000 0.767 241 G HN 0.301 nan 8.290 nan 0.000 0.552 242 E N 0.200 120.404 120.200 0.007 0.000 2.110 242 E HA -0.044 4.339 4.350 0.056 0.000 0.193 242 E C 2.470 179.069 176.600 -0.002 0.000 0.988 242 E CA 0.421 56.825 56.400 0.006 0.000 0.804 242 E CB -0.105 29.603 29.700 0.013 0.000 0.745 242 E HN 0.355 nan 8.360 nan 0.000 0.458 243 I N 0.434 120.999 120.570 -0.008 0.000 2.676 243 I HA -0.144 4.060 4.170 0.056 0.000 0.259 243 I C 1.914 178.014 176.117 -0.028 0.000 1.194 243 I CA 0.961 62.249 61.300 -0.020 0.000 1.473 243 I CB -0.766 37.213 38.000 -0.034 0.000 1.096 243 I HN 0.155 nan 8.210 nan 0.000 0.443 244 I N -0.120 120.434 120.570 -0.026 0.000 2.233 244 I HA -0.173 4.030 4.170 0.056 0.000 0.243 244 I C 2.577 178.680 176.117 -0.022 0.000 1.093 244 I CA 0.752 62.035 61.300 -0.029 0.000 1.380 244 I CB -0.611 37.373 38.000 -0.026 0.000 1.067 244 I HN -0.082 nan 8.210 nan 0.000 0.413 245 V N 1.542 121.447 119.914 -0.015 0.000 2.282 245 V HA -0.331 3.822 4.120 0.056 0.000 0.249 245 V C 2.736 178.823 176.094 -0.013 0.000 1.057 245 V CA 2.300 64.593 62.300 -0.012 0.000 1.032 245 V CB -1.036 30.783 31.823 -0.006 0.000 0.645 245 V HN 0.532 nan 8.190 nan 0.000 0.447 246 A N -0.717 122.096 122.820 -0.012 0.000 2.066 246 A HA -0.161 4.193 4.320 0.056 0.000 0.218 246 A C 2.384 179.959 177.584 -0.016 0.000 1.157 246 A CA 1.569 53.599 52.037 -0.012 0.000 0.670 246 A CB -0.481 18.514 19.000 -0.009 0.000 0.804 246 A HN 0.495 nan 8.150 nan 0.000 0.453 247 R N -0.310 120.177 120.500 -0.021 0.000 2.127 247 R HA -0.061 4.313 4.340 0.056 0.000 0.217 247 R C 2.057 178.341 176.300 -0.026 0.000 1.074 247 R CA 1.302 57.386 56.100 -0.027 0.000 0.991 247 R CB -0.164 30.115 30.300 -0.036 0.000 0.895 247 R HN 0.673 nan 8.270 nan 0.000 0.450 248 E N 0.817 121.002 120.200 -0.024 0.000 2.077 248 E HA -0.203 4.181 4.350 0.056 0.000 0.193 248 E C 1.483 178.071 176.600 -0.020 0.000 0.989 248 E CA 1.466 57.851 56.400 -0.024 0.000 0.800 248 E CB 0.188 29.875 29.700 -0.022 0.000 0.746 248 E HN 0.265 nan 8.360 nan 0.000 0.452 249 K N 0.155 120.545 120.400 -0.017 0.000 2.057 249 K HA -0.139 4.214 4.320 0.056 0.000 0.207 249 K C 2.167 178.757 176.600 -0.016 0.000 1.049 249 K CA 1.369 57.647 56.287 -0.015 0.000 0.931 249 K CB -0.031 32.462 32.500 -0.012 0.000 0.714 249 K HN 0.074 nan 8.250 nan 0.000 0.440 250 E N 0.890 121.080 120.200 -0.017 0.000 2.106 250 E HA -0.187 4.196 4.350 0.056 0.000 0.192 250 E C 2.446 179.034 176.600 -0.021 0.000 0.984 250 E CA 1.732 58.121 56.400 -0.018 0.000 0.806 250 E CB -0.443 29.246 29.700 -0.019 0.000 0.750 250 E HN 0.539 nan 8.360 nan 0.000 0.458 251 E N 1.561 121.747 120.200 -0.024 0.000 2.110 251 E HA 0.018 4.402 4.350 0.056 0.000 0.193 251 E C 1.302 177.888 176.600 -0.024 0.000 0.988 251 E CA 1.039 57.423 56.400 -0.027 0.000 0.804 251 E CB -0.534 29.147 29.700 -0.031 0.000 0.745 251 E HN 0.314 nan 8.360 nan 0.000 0.458 252 A N -0.931 121.876 122.820 -0.021 0.000 2.425 252 A HA 0.484 4.837 4.320 0.056 0.000 0.242 252 A C 1.392 178.966 177.584 -0.017 0.000 1.077 252 A CA 0.655 52.681 52.037 -0.018 0.000 0.781 252 A CB 0.315 19.305 19.000 -0.016 0.000 1.020 252 A HN 1.041 nan 8.150 nan 0.000 0.494 253 S N -0.603 115.088 115.700 -0.016 0.000 2.765 253 S HA -0.200 4.304 4.470 0.056 0.000 0.266 253 S C 0.386 174.976 174.600 -0.016 0.000 1.302 253 S CA 1.770 59.961 58.200 -0.015 0.000 1.274 253 S CB -2.195 60.996 63.200 -0.014 0.000 1.559 253 S HN 2.325 nan 8.310 nan 0.000 0.658 254 K N 0.408 120.797 120.400 -0.019 0.000 3.239 254 K HA -0.236 4.118 4.320 0.056 0.000 0.270 254 K C -0.799 175.788 176.600 -0.021 0.000 1.049 254 K CA 1.164 57.439 56.287 -0.020 0.000 0.769 254 K CB -2.135 30.354 32.500 -0.018 0.000 1.305 254 K HN 0.539 nan 8.250 nan 0.000 0.469 255 D N 1.086 121.472 120.400 -0.023 0.000 2.533 255 D HA -0.020 4.653 4.640 0.056 0.000 0.236 255 D C 0.875 177.160 176.300 -0.026 0.000 1.137 255 D CA 0.510 54.496 54.000 -0.023 0.000 0.867 255 D CB 0.899 41.684 40.800 -0.025 0.000 1.170 255 D HN 0.399 nan 8.370 nan 0.000 0.474 256 N N 3.185 121.870 118.700 -0.024 0.000 2.120 256 N HA -0.217 4.556 4.740 0.056 0.000 0.188 256 N C 1.238 176.729 175.510 -0.031 0.000 1.024 256 N CA 1.172 54.206 53.050 -0.026 0.000 0.852 256 N CB -0.203 38.270 38.487 -0.024 0.000 1.003 256 N HN 0.537 nan 8.380 nan 0.000 0.424 257 N N 0.092 118.773 118.700 -0.031 0.000 2.083 257 N HA -0.119 4.655 4.740 0.056 0.000 0.190 257 N C 0.984 176.469 175.510 -0.041 0.000 1.047 257 N CA 1.841 54.869 53.050 -0.036 0.000 0.845 257 N CB -0.888 37.579 38.487 -0.034 0.000 1.025 257 N HN 0.337 nan 8.380 nan 0.000 0.428 258 T N -1.022 113.508 114.554 -0.040 0.000 14.090 258 T HA -0.373 4.011 4.350 0.056 0.000 0.418 258 T C 0.681 175.352 174.700 -0.049 0.000 1.441 258 T CA 3.620 65.693 62.100 -0.044 0.000 2.331 258 T CB -1.639 67.203 68.868 -0.043 0.000 2.757 258 T HN 0.775 nan 8.240 nan 0.000 0.287 259 S N 0.173 115.842 115.700 -0.051 0.000 2.857 259 S HA -0.168 4.335 4.470 0.056 0.000 0.268 259 S C -0.187 174.383 174.600 -0.050 0.000 1.297 259 S CA 1.616 59.783 58.200 -0.055 0.000 1.280 259 S CB -1.591 61.570 63.200 -0.064 0.000 1.562 259 S HN 1.220 nan 8.310 nan 0.000 0.661 260 D N 1.578 121.946 120.400 -0.052 0.000 2.414 260 D HA 0.255 4.929 4.640 0.056 0.000 0.242 260 D C 1.432 177.699 176.300 -0.054 0.000 1.129 260 D CA 0.062 54.028 54.000 -0.057 0.000 0.885 260 D CB 0.754 41.503 40.800 -0.085 0.000 1.198 260 D HN 0.234 nan 8.370 nan 0.000 0.437 261 L N 3.988 125.186 121.223 -0.041 0.000 2.046 261 L HA -0.128 4.245 4.340 0.056 0.000 0.208 261 L C 1.697 178.527 176.870 -0.067 0.000 1.077 261 L CA 1.422 56.242 54.840 -0.033 0.000 0.747 261 L CB -1.313 40.740 42.059 -0.010 0.000 0.896 261 L HN 0.374 nan 8.230 nan 0.000 0.432 262 L N 1.335 122.493 121.223 -0.108 0.000 2.042 262 L HA -0.009 4.365 4.340 0.056 0.000 0.210 262 L C 2.777 179.586 176.870 -0.102 0.000 1.076 262 L CA 1.959 56.725 54.840 -0.123 0.000 0.749 262 L CB -2.039 39.916 42.059 -0.175 0.000 0.893 262 L HN 0.452 nan 8.230 nan 0.000 0.432 263 G N -0.686 108.058 108.800 -0.093 0.000 2.446 263 G HA2 -0.199 3.795 3.960 0.056 0.000 0.217 263 G HA3 -0.199 3.795 3.960 0.056 0.000 0.217 263 G C 1.706 176.559 174.900 -0.079 0.000 1.168 263 G CA 0.760 45.811 45.100 -0.082 0.000 0.771 263 G HN 0.509 nan 8.290 nan 0.000 0.551 264 G N 0.791 109.550 108.800 -0.069 0.000 2.469 264 G HA2 -0.185 3.808 3.960 0.056 0.000 0.220 264 G HA3 -0.185 3.808 3.960 0.056 0.000 0.220 264 G C 1.771 176.622 174.900 -0.081 0.000 1.136 264 G CA 0.746 45.809 45.100 -0.062 0.000 0.759 264 G HN 0.432 nan 8.290 nan 0.000 0.562 265 L N -0.139 121.030 121.223 -0.089 0.000 2.141 265 L HA 0.039 4.413 4.340 0.056 0.000 0.209 265 L C 2.829 179.600 176.870 -0.165 0.000 1.094 265 L CA 0.351 55.117 54.840 -0.122 0.000 0.763 265 L CB -0.306 41.693 42.059 -0.100 0.000 0.908 265 L HN 0.234 nan 8.230 nan 0.000 0.437 266 L N -0.344 120.801 121.223 -0.131 0.000 2.083 266 L HA -0.208 4.166 4.340 0.056 0.000 0.209 266 L C 2.493 179.272 176.870 -0.152 0.000 1.083 266 L CA 1.366 56.128 54.840 -0.130 0.000 0.752 266 L CB -0.528 41.474 42.059 -0.097 0.000 0.899 266 L HN 0.211 nan 8.230 nan 0.000 0.433 267 K N 0.904 121.221 120.400 -0.139 0.000 2.097 267 K HA 0.060 4.413 4.320 0.056 0.000 0.205 267 K C 1.104 177.590 176.600 -0.190 0.000 1.050 267 K CA 0.582 56.789 56.287 -0.133 0.000 0.938 267 K CB -0.374 32.069 32.500 -0.096 0.000 0.718 267 K HN 0.233 nan 8.250 nan 0.000 0.442 268 A N 2.020 124.688 122.820 -0.254 0.000 2.608 268 A HA 0.021 4.374 4.320 0.056 0.000 0.239 268 A C -0.024 177.270 177.584 -0.484 0.000 1.018 268 A CA 0.273 52.075 52.037 -0.392 0.000 0.766 268 A CB 0.070 18.685 19.000 -0.641 0.000 0.928 268 A HN 0.124 nan 8.150 nan 0.000 0.512 269 V N 5.147 124.828 119.914 -0.389 0.000 2.487 269 V HA 0.595 4.749 4.120 0.056 0.000 0.298 269 V C -0.751 175.186 176.094 -0.261 0.000 1.028 269 V CA -0.959 61.142 62.300 -0.332 0.000 0.860 269 V CB 0.842 32.585 31.823 -0.133 0.000 0.991 269 V HN 0.736 nan 8.190 nan 0.000 0.427 270 Y N 4.512 124.773 120.300 -0.066 0.000 2.550 270 Y HA 0.230 4.813 4.550 0.055 0.000 0.343 270 Y C 1.742 177.673 175.900 0.053 0.000 1.245 270 Y CA 0.625 58.734 58.100 0.014 0.000 1.462 270 Y CB 0.309 38.772 38.460 0.005 0.000 1.340 270 Y HN 0.739 nan 8.280 nan 0.000 0.604 271 R N 0.943 121.599 120.500 0.260 0.000 2.091 271 R HA -0.205 4.168 4.340 0.056 0.000 0.238 271 R C 1.584 177.953 176.300 0.115 0.000 1.136 271 R CA 2.077 58.272 56.100 0.159 0.000 0.959 271 R CB -0.287 30.097 30.300 0.140 0.000 0.856 271 R HN 0.956 nan 8.270 nan 0.000 0.437 272 D N -1.545 118.926 120.400 0.118 0.000 2.144 272 D HA -0.061 4.612 4.640 0.056 0.000 0.199 272 D C 0.969 177.314 176.300 0.075 0.000 0.984 272 D CA 1.571 55.619 54.000 0.079 0.000 0.834 272 D CB -0.224 40.611 40.800 0.058 0.000 0.955 272 D HN 0.403 nan 8.370 nan 0.000 0.465 273 G N -0.524 108.338 108.800 0.104 0.000 2.321 273 G HA2 0.063 4.056 3.960 0.056 0.000 0.177 273 G HA3 0.063 4.056 3.960 0.056 0.000 0.177 273 G C -0.079 174.877 174.900 0.093 0.000 1.072 273 G CA -0.095 45.051 45.100 0.077 0.000 0.768 273 G HN 0.722 nan 8.290 nan 0.000 0.481 274 T N -2.463 112.200 114.554 0.182 0.000 2.907 274 T HA 0.820 5.203 4.350 0.056 0.000 0.292 274 T C -0.220 174.639 174.700 0.266 0.000 1.043 274 T CA -0.919 61.326 62.100 0.241 0.000 1.003 274 T CB 2.961 71.981 68.868 0.255 0.000 1.084 274 T HN 0.412 nan 8.240 nan 0.000 0.483 275 R N 0.704 121.279 120.500 0.124 0.000 2.596 275 R HA 0.629 5.003 4.340 0.056 0.000 0.267 275 R C 0.198 176.542 176.300 0.074 0.000 1.026 275 R CA -0.896 55.133 56.100 -0.118 0.000 1.087 275 R CB 0.842 31.091 30.300 -0.085 0.000 1.132 275 R HN 0.744 nan 8.270 nan 0.000 0.531 276 M N 1.569 121.038 119.600 -0.220 0.000 2.243 276 M HA 0.129 4.642 4.480 0.056 0.000 0.341 276 M C 0.108 176.474 176.300 0.110 0.000 1.130 276 M CA 0.199 55.543 55.300 0.073 0.000 1.162 276 M CB 1.241 33.761 32.600 -0.134 0.000 1.497 276 M HN 0.771 nan 8.290 nan 0.000 0.456 277 S N 2.949 118.747 115.700 0.163 0.000 2.646 277 S HA 0.222 4.725 4.470 0.056 0.000 0.276 277 S C 0.907 175.560 174.600 0.088 0.000 1.222 277 S CA -1.009 57.254 58.200 0.105 0.000 1.014 277 S CB 1.212 64.477 63.200 0.109 0.000 0.991 277 S HN 0.815 nan 8.310 nan 0.000 0.533 278 L N 1.516 122.782 121.223 0.071 0.000 2.021 278 L HA -0.192 4.182 4.340 0.056 0.000 0.215 278 L C 2.220 179.140 176.870 0.083 0.000 1.074 278 L CA 2.913 57.788 54.840 0.058 0.000 0.760 278 L CB -2.041 40.050 42.059 0.054 0.000 0.889 278 L HN 1.138 nan 8.230 nan 0.000 0.433 279 H N 0.272 119.358 119.070 0.026 0.000 2.265 279 H HA -0.236 4.354 4.556 0.056 0.000 0.293 279 H C 2.200 177.550 175.328 0.038 0.000 1.089 279 H CA 2.750 58.818 56.048 0.032 0.000 1.244 279 H CB 0.000 29.779 29.762 0.028 0.000 1.355 279 H HN 0.514 nan 8.280 nan 0.000 0.485 280 E N -0.651 119.595 120.200 0.077 0.000 2.028 280 E HA -0.137 4.247 4.350 0.056 0.000 0.191 280 E C 2.525 179.113 176.600 -0.020 0.000 0.988 280 E CA 1.289 57.702 56.400 0.022 0.000 0.799 280 E CB -0.081 29.688 29.700 0.116 0.000 0.755 280 E HN 0.273 nan 8.360 nan 0.000 0.447 281 V N 1.432 121.343 119.914 -0.005 0.000 2.252 281 V HA -0.372 3.782 4.120 0.056 0.000 0.249 281 V C 2.573 178.646 176.094 -0.036 0.000 1.056 281 V CA 1.878 64.160 62.300 -0.030 0.000 1.022 281 V CB -0.637 31.163 31.823 -0.038 0.000 0.641 281 V HN 0.559 nan 8.190 nan 0.000 0.445 282 C N 0.847 120.125 119.300 -0.037 0.000 2.401 282 C HA -0.171 4.322 4.460 0.056 0.000 0.276 282 C C 2.957 177.936 174.990 -0.020 0.000 1.233 282 C CA 1.204 60.207 59.018 -0.024 0.000 1.753 282 C CB -1.635 26.087 27.740 -0.030 0.000 2.029 282 C HN 0.672 nan 8.230 nan 0.000 0.478 283 G N 0.117 108.870 108.800 -0.078 0.000 2.433 283 G HA2 -0.186 3.808 3.960 0.056 0.000 0.216 283 G HA3 -0.186 3.808 3.960 0.056 0.000 0.216 283 G C 1.579 176.447 174.900 -0.053 0.000 1.186 283 G CA 1.190 46.254 45.100 -0.059 0.000 0.779 283 G HN 0.453 nan 8.290 nan 0.000 0.543 284 M N 0.432 119.994 119.600 -0.063 0.000 2.082 284 M HA -0.029 4.484 4.480 0.056 0.000 0.258 284 M C 2.693 178.979 176.300 -0.024 0.000 1.069 284 M CA 1.146 56.407 55.300 -0.066 0.000 1.102 284 M CB -1.075 31.508 32.600 -0.028 0.000 1.336 284 M HN 0.254 nan 8.290 nan 0.000 0.404 285 I N -0.430 120.147 120.570 0.012 0.000 2.127 285 I HA -0.273 3.931 4.170 0.056 0.000 0.241 285 I C 2.459 178.670 176.117 0.157 0.000 1.075 285 I CA 1.093 62.432 61.300 0.064 0.000 1.334 285 I CB -0.643 37.380 38.000 0.039 0.000 1.040 285 I HN 0.037 nan 8.210 nan 0.000 0.405 286 V N 1.252 121.276 119.914 0.182 0.000 2.287 286 V HA -0.350 3.804 4.120 0.056 0.000 0.248 286 V C 2.788 179.047 176.094 0.275 0.000 1.053 286 V CA 2.077 64.544 62.300 0.278 0.000 1.027 286 V CB -1.199 30.793 31.823 0.281 0.000 0.646 286 V HN 0.527 nan 8.190 nan 0.000 0.447 287 A N 0.206 123.085 122.820 0.100 0.000 1.873 287 A HA -0.253 4.101 4.320 0.056 0.000 0.218 287 A C 2.489 180.121 177.584 0.080 0.000 1.193 287 A CA 2.769 54.769 52.037 -0.061 0.000 0.629 287 A CB -1.124 17.629 19.000 -0.412 0.000 0.826 287 A HN 0.639 nan 8.150 nan 0.000 0.447 288 A N -0.965 121.892 122.820 0.063 0.000 1.873 288 A HA -0.227 4.127 4.320 0.056 0.000 0.218 288 A C 2.188 179.862 177.584 0.150 0.000 1.193 288 A CA 2.510 54.596 52.037 0.081 0.000 0.629 288 A CB -0.545 18.488 19.000 0.056 0.000 0.826 288 A HN 0.481 nan 8.150 nan 0.000 0.447 289 M N -2.011 117.717 119.600 0.214 0.000 2.200 289 M HA 0.033 4.547 4.480 0.056 0.000 0.265 289 M C 2.121 178.542 176.300 0.201 0.000 1.066 289 M CA 0.936 56.373 55.300 0.229 0.000 1.127 289 M CB -1.599 31.222 32.600 0.369 0.000 1.379 289 M HN 0.544 nan 8.290 nan 0.000 0.420 290 F N 1.136 121.156 119.950 0.117 0.000 2.186 290 F HA -0.124 4.436 4.527 0.056 0.000 0.299 290 F C 2.305 178.163 175.800 0.098 0.000 1.090 290 F CA 1.382 59.442 58.000 0.100 0.000 1.307 290 F CB 0.060 39.174 39.000 0.190 0.000 1.019 290 F HN 0.139 nan 8.300 nan 0.000 0.489 291 A N -0.055 123.025 122.820 0.433 0.000 1.929 291 A HA 0.026 4.379 4.320 0.056 0.000 0.216 291 A C 2.369 180.081 177.584 0.214 0.000 1.176 291 A CA 1.406 53.639 52.037 0.327 0.000 0.628 291 A CB -1.610 17.518 19.000 0.213 0.000 0.816 291 A HN 0.467 nan 8.150 nan 0.000 0.444 292 G N 0.073 108.971 108.800 0.164 0.000 2.394 292 G HA2 -0.170 3.824 3.960 0.056 0.000 0.215 292 G HA3 -0.170 3.824 3.960 0.056 0.000 0.215 292 G C 1.626 176.573 174.900 0.079 0.000 1.165 292 G CA 1.192 46.375 45.100 0.138 0.000 0.784 292 G HN 0.605 nan 8.290 nan 0.000 0.535 293 Q N 1.146 120.944 119.800 -0.003 0.000 1.975 293 Q HA -0.201 4.172 4.340 0.056 0.000 0.205 293 Q C 2.038 177.997 176.000 -0.068 0.000 0.990 293 Q CA 2.301 58.046 55.803 -0.097 0.000 0.845 293 Q CB -1.396 27.192 28.738 -0.250 0.000 0.913 293 Q HN 0.652 nan 8.270 nan 0.000 0.420 294 H N 0.996 120.049 119.070 -0.029 0.000 2.290 294 H HA -0.101 4.488 4.556 0.056 0.000 0.298 294 H C 2.409 177.748 175.328 0.017 0.000 1.087 294 H CA 2.716 58.753 56.048 -0.018 0.000 1.291 294 H CB -0.068 29.685 29.762 -0.014 0.000 1.369 294 H HN 0.708 nan 8.280 nan 0.000 0.492 295 T N -1.939 112.726 114.554 0.185 0.000 2.746 295 T HA -0.152 4.231 4.350 0.056 0.000 0.267 295 T C 2.254 177.020 174.700 0.109 0.000 1.039 295 T CA 1.449 63.631 62.100 0.136 0.000 1.142 295 T CB -0.498 68.449 68.868 0.131 0.000 0.866 295 T HN 0.142 nan 8.240 nan 0.000 0.444 296 S N 1.446 117.202 115.700 0.093 0.000 2.368 296 S HA -0.089 4.414 4.470 0.056 0.000 0.224 296 S C 2.393 177.019 174.600 0.044 0.000 1.029 296 S CA 1.577 59.816 58.200 0.065 0.000 0.988 296 S CB -0.932 62.291 63.200 0.038 0.000 0.838 296 S HN 0.716 nan 8.310 nan 0.000 0.462 297 T N 3.162 117.733 114.554 0.029 0.000 2.607 297 T HA -0.091 4.292 4.350 0.056 0.000 0.267 297 T C 1.775 176.482 174.700 0.012 0.000 1.049 297 T CA 1.532 63.633 62.100 0.002 0.000 1.162 297 T CB -0.652 68.213 68.868 -0.006 0.000 0.863 297 T HN 0.310 nan 8.240 nan 0.000 0.424 298 I N 1.321 121.916 120.570 0.042 0.000 2.118 298 I HA -0.251 3.953 4.170 0.056 0.000 0.241 298 I C 2.801 179.012 176.117 0.156 0.000 1.070 298 I CA 1.458 62.790 61.300 0.053 0.000 1.327 298 I CB -1.037 37.036 38.000 0.121 0.000 1.034 298 I HN 0.269 nan 8.210 nan 0.000 0.405 299 T N 0.118 114.777 114.554 0.175 0.000 2.699 299 T HA -0.196 4.187 4.350 0.056 0.000 0.268 299 T C 1.873 176.673 174.700 0.167 0.000 1.036 299 T CA 2.169 64.388 62.100 0.198 0.000 1.147 299 T CB -0.459 68.488 68.868 0.131 0.000 0.862 299 T HN 0.438 nan 8.240 nan 0.000 0.446 300 T N 1.717 116.324 114.554 0.089 0.000 2.777 300 T HA -0.070 4.314 4.350 0.056 0.000 0.266 300 T C 2.457 177.183 174.700 0.044 0.000 1.040 300 T CA 1.329 63.462 62.100 0.055 0.000 1.141 300 T CB -0.394 68.478 68.868 0.007 0.000 0.868 300 T HN 0.318 nan 8.240 nan 0.000 0.444 301 S N 0.405 116.100 115.700 -0.009 0.000 2.348 301 S HA -0.111 4.392 4.470 0.056 0.000 0.221 301 S C 1.695 176.248 174.600 -0.078 0.000 1.033 301 S CA 1.131 59.266 58.200 -0.109 0.000 1.010 301 S CB -0.591 62.467 63.200 -0.236 0.000 0.891 301 S HN 0.615 nan 8.310 nan 0.000 0.442 302 W N 1.817 123.106 121.300 -0.018 0.000 2.342 302 W HA -0.110 4.585 4.660 0.057 0.000 0.297 302 W C 2.876 179.426 176.519 0.051 0.000 1.213 302 W CA 0.862 58.203 57.345 -0.006 0.000 1.251 302 W CB -0.432 29.071 29.460 0.073 0.000 1.136 302 W HN 0.192 nan 8.180 nan 0.000 0.526 303 S N -0.168 115.719 115.700 0.311 0.000 2.402 303 S HA -0.159 4.344 4.470 0.056 0.000 0.229 303 S C 1.716 176.409 174.600 0.156 0.000 1.021 303 S CA 1.213 59.558 58.200 0.242 0.000 0.974 303 S CB -0.320 62.987 63.200 0.178 0.000 0.800 303 S HN 0.232 nan 8.310 nan 0.000 0.484 304 M N 0.334 119.997 119.600 0.105 0.000 2.388 304 M HA 0.090 4.603 4.480 0.056 0.000 0.265 304 M C 1.658 177.992 176.300 0.057 0.000 1.088 304 M CA 0.746 56.112 55.300 0.109 0.000 1.134 304 M CB -0.311 32.298 32.600 0.016 0.000 1.384 304 M HN 0.267 nan 8.290 nan 0.000 0.447 305 L N -0.786 120.421 121.223 -0.027 0.000 1.973 305 L HA -0.221 4.153 4.340 0.056 0.000 0.208 305 L C 2.570 179.373 176.870 -0.112 0.000 1.073 305 L CA 1.168 55.948 54.840 -0.100 0.000 0.746 305 L CB -1.271 40.664 42.059 -0.206 0.000 0.891 305 L HN 0.327 nan 8.230 nan 0.000 0.433 306 H N -0.318 118.643 119.070 -0.182 0.000 2.437 306 H HA -0.212 4.378 4.556 0.056 0.000 0.296 306 H C 2.034 177.195 175.328 -0.278 0.000 1.121 306 H CA 1.590 57.352 56.048 -0.476 0.000 1.255 306 H CB 0.015 29.055 29.762 -1.203 0.000 1.366 306 H HN 0.155 nan 8.280 nan 0.000 0.512 307 L N 0.926 122.172 121.223 0.037 0.000 2.509 307 L HA 0.013 4.386 4.340 0.056 0.000 0.222 307 L C 1.752 178.790 176.870 0.279 0.000 1.123 307 L CA 0.823 55.768 54.840 0.174 0.000 0.856 307 L CB -0.292 41.874 42.059 0.178 0.000 0.985 307 L HN 0.238 nan 8.230 nan 0.000 0.456 308 M N -2.668 117.076 119.600 0.239 0.000 2.771 308 M HA 0.313 4.827 4.480 0.056 0.000 0.341 308 M C -0.423 175.999 176.300 0.205 0.000 1.226 308 M CA -0.191 55.258 55.300 0.249 0.000 0.955 308 M CB -0.233 32.496 32.600 0.216 0.000 1.318 308 M HN 0.013 nan 8.290 nan 0.000 0.514 309 H N 0.617 119.750 119.070 0.104 0.000 2.489 309 H HA 0.432 5.022 4.556 0.056 0.000 0.343 309 H C -2.164 173.218 175.328 0.090 0.000 1.086 309 H CA -1.195 54.897 56.048 0.074 0.000 1.198 309 H CB 1.937 31.727 29.762 0.045 0.000 1.490 309 H HN -0.108 nan 8.280 nan 0.000 0.504 310 P HA -0.295 nan 4.420 nan 0.000 0.219 310 P C 1.113 178.422 177.300 0.015 0.000 1.151 310 P CA 1.440 64.454 63.100 -0.142 0.000 0.850 310 P CB 0.351 31.899 31.700 -0.253 0.000 0.784 311 K N -0.861 119.643 120.400 0.174 0.000 1.984 311 K HA -0.022 4.331 4.320 0.056 0.000 0.209 311 K C 0.774 177.506 176.600 0.221 0.000 1.046 311 K CA 1.062 57.502 56.287 0.256 0.000 0.934 311 K CB -1.167 31.577 32.500 0.408 0.000 0.717 311 K HN 0.174 nan 8.250 nan 0.000 0.438 312 N N 2.347 121.239 118.700 0.320 0.000 3.178 312 N HA -0.035 4.738 4.740 0.056 0.000 0.300 312 N C 0.916 176.600 175.510 0.290 0.000 1.242 312 N CA 0.206 53.486 53.050 0.384 0.000 1.192 312 N CB 0.818 39.574 38.487 0.448 0.000 1.463 312 N HN 0.098 nan 8.380 nan 0.000 0.539 313 K N 1.142 121.633 120.400 0.152 0.000 2.262 313 K HA 0.057 4.410 4.320 0.056 0.000 0.200 313 K C 1.601 178.235 176.600 0.056 0.000 1.058 313 K CA 0.377 56.730 56.287 0.111 0.000 0.974 313 K CB 0.242 32.773 32.500 0.052 0.000 0.910 313 K HN 0.169 nan 8.250 nan 0.000 0.484 314 K N -0.132 120.211 120.400 -0.095 0.000 2.107 314 K HA -0.177 4.176 4.320 0.056 0.000 0.211 314 K C 1.489 178.007 176.600 -0.137 0.000 1.049 314 K CA 1.671 57.812 56.287 -0.243 0.000 0.927 314 K CB -0.125 32.027 32.500 -0.579 0.000 0.714 314 K HN 0.238 nan 8.250 nan 0.000 0.452 315 W N 0.432 121.827 121.300 0.159 0.000 3.139 315 W HA 0.004 4.697 4.660 0.056 0.000 0.260 315 W C 1.686 178.309 176.519 0.173 0.000 1.312 315 W CA -0.191 57.261 57.345 0.179 0.000 1.606 315 W CB -0.333 29.333 29.460 0.343 0.000 1.118 315 W HN 0.180 nan 8.180 nan 0.000 0.675 316 L N 1.181 122.617 121.223 0.354 0.000 2.109 316 L HA -0.119 4.255 4.340 0.056 0.000 0.207 316 L C 1.583 178.629 176.870 0.293 0.000 1.086 316 L CA 2.077 57.107 54.840 0.318 0.000 0.760 316 L CB -0.852 41.393 42.059 0.309 0.000 0.910 316 L HN -0.257 nan 8.230 nan 0.000 0.437 317 D N -0.425 120.090 120.400 0.193 0.000 2.117 317 D HA -0.205 4.468 4.640 0.056 0.000 0.198 317 D C 2.069 178.430 176.300 0.101 0.000 0.982 317 D CA 1.117 55.201 54.000 0.140 0.000 0.828 317 D CB -0.222 40.607 40.800 0.048 0.000 0.967 317 D HN 0.265 nan 8.370 nan 0.000 0.464 318 K N -0.120 120.297 120.400 0.028 0.000 2.218 318 K HA -0.154 4.200 4.320 0.056 0.000 0.205 318 K C 1.925 178.430 176.600 -0.158 0.000 1.046 318 K CA 0.529 56.734 56.287 -0.136 0.000 0.933 318 K CB -0.131 32.187 32.500 -0.304 0.000 0.728 318 K HN 0.027 nan 8.250 nan 0.000 0.454 319 L N 0.291 121.508 121.223 -0.010 0.000 2.044 319 L HA -0.140 4.234 4.340 0.056 0.000 0.205 319 L C 2.028 178.885 176.870 -0.021 0.000 1.075 319 L CA 1.740 56.586 54.840 0.011 0.000 0.747 319 L CB -0.391 41.686 42.059 0.030 0.000 0.903 319 L HN 0.287 nan 8.230 nan 0.000 0.435 320 H N -0.158 118.928 119.070 0.027 0.000 2.456 320 H HA -0.057 4.532 4.556 0.056 0.000 0.296 320 H C 1.508 176.817 175.328 -0.031 0.000 1.079 320 H CA 1.011 57.074 56.048 0.024 0.000 1.322 320 H CB 0.228 30.019 29.762 0.048 0.000 1.388 320 H HN 0.293 nan 8.280 nan 0.000 0.538 321 K N 0.876 121.312 120.400 0.059 0.000 2.574 321 K HA -0.092 4.261 4.320 0.056 0.000 0.193 321 K C 1.335 177.894 176.600 -0.070 0.000 1.035 321 K CA 0.482 56.759 56.287 -0.017 0.000 0.982 321 K CB 0.300 32.776 32.500 -0.041 0.000 0.795 321 K HN 0.538 nan 8.250 nan 0.000 0.491 322 E N 0.352 120.504 120.200 -0.080 0.000 2.606 322 E HA 0.046 4.430 4.350 0.056 0.000 0.224 322 E C 1.018 177.475 176.600 -0.239 0.000 0.930 322 E CA 0.054 56.389 56.400 -0.108 0.000 1.125 322 E CB 0.630 30.329 29.700 -0.002 0.000 1.123 322 E HN 0.283 nan 8.360 nan 0.000 0.522 323 I N -2.599 117.843 120.570 -0.214 0.000 4.102 323 I HA 0.389 4.592 4.170 0.056 0.000 0.325 323 I C -0.029 175.956 176.117 -0.219 0.000 1.471 323 I CA -0.300 60.863 61.300 -0.227 0.000 1.133 323 I CB 0.706 38.699 38.000 -0.012 0.000 1.184 323 I HN -0.219 nan 8.210 nan 0.000 0.451 324 D N 1.559 121.826 120.400 -0.221 0.000 2.424 324 D HA 0.115 4.789 4.640 0.056 0.000 0.220 324 D C 1.349 177.550 176.300 -0.165 0.000 1.150 324 D CA 0.316 54.251 54.000 -0.109 0.000 0.831 324 D CB 0.645 41.437 40.800 -0.012 0.000 0.981 324 D HN 0.363 nan 8.370 nan 0.000 0.500 325 E N -0.458 119.525 120.200 -0.362 0.000 2.332 325 E HA 0.104 4.487 4.350 0.056 0.000 0.202 325 E C 0.630 177.157 176.600 -0.123 0.000 0.877 325 E CA 0.005 56.245 56.400 -0.267 0.000 0.979 325 E CB 0.414 29.924 29.700 -0.316 0.000 0.969 325 E HN 0.260 nan 8.360 nan 0.000 0.495 326 F N 3.159 123.128 119.950 0.032 0.000 2.490 326 F HA 0.123 4.683 4.527 0.055 0.000 0.336 326 F C -1.132 174.689 175.800 0.036 0.000 1.178 326 F CA -1.762 56.257 58.000 0.031 0.000 1.301 326 F CB -0.287 38.731 39.000 0.031 0.000 1.175 326 F HN -0.046 nan 8.300 nan 0.000 0.593 327 P HA 0.146 nan 4.420 nan 0.000 0.289 327 P C -0.167 177.218 177.300 0.141 0.000 1.299 327 P CA -0.382 62.804 63.100 0.144 0.000 0.766 327 P CB 0.584 32.349 31.700 0.108 0.000 1.226 328 A N -0.924 121.957 122.820 0.101 0.000 2.209 328 A HA -0.041 4.313 4.320 0.056 0.000 0.212 328 A C 0.721 178.357 177.584 0.086 0.000 1.158 328 A CA 0.928 53.021 52.037 0.094 0.000 0.742 328 A CB -0.538 18.506 19.000 0.073 0.000 0.790 328 A HN 0.415 nan 8.150 nan 0.000 0.472 329 Q N 0.345 120.193 119.800 0.080 0.000 2.394 329 Q HA 0.469 4.843 4.340 0.056 0.000 0.261 329 Q C -1.042 174.986 176.000 0.046 0.000 1.023 329 Q CA -0.077 55.763 55.803 0.062 0.000 0.720 329 Q CB 1.281 30.051 28.738 0.053 0.000 1.241 329 Q HN 0.432 nan 8.270 nan 0.000 0.483 330 L N 2.688 123.927 121.223 0.027 0.000 2.452 330 L HA 0.294 4.667 4.340 0.056 0.000 0.267 330 L C 0.678 177.535 176.870 -0.022 0.000 1.188 330 L CA -0.275 54.542 54.840 -0.038 0.000 0.821 330 L CB 0.280 42.294 42.059 -0.075 0.000 1.102 330 L HN 0.573 nan 8.230 nan 0.000 0.470 331 N N 0.085 118.753 118.700 -0.053 0.000 2.469 331 N HA 0.058 4.831 4.740 0.056 0.000 0.286 331 N C 0.376 175.901 175.510 0.024 0.000 1.275 331 N CA -0.848 52.209 53.050 0.013 0.000 0.790 331 N CB 0.469 38.973 38.487 0.028 0.000 1.446 331 N HN 0.538 nan 8.380 nan 0.000 0.501 332 Y N 0.653 120.942 120.300 -0.020 0.000 2.181 332 Y HA -0.282 4.301 4.550 0.055 0.000 0.284 332 Y C 1.172 177.056 175.900 -0.026 0.000 1.179 332 Y CA 2.225 60.325 58.100 -0.000 0.000 1.179 332 Y CB -0.296 38.193 38.460 0.049 0.000 0.973 332 Y HN 0.559 nan 8.280 nan 0.000 0.519 333 D N -0.237 120.086 120.400 -0.128 0.000 2.078 333 D HA -0.238 4.435 4.640 0.056 0.000 0.193 333 D C 1.876 178.024 176.300 -0.254 0.000 0.990 333 D CA 1.867 55.743 54.000 -0.207 0.000 0.827 333 D CB -0.845 39.914 40.800 -0.067 0.000 0.975 333 D HN 0.747 nan 8.370 nan 0.000 0.451 334 N N 0.518 119.059 118.700 -0.265 0.000 2.443 334 N HA -0.108 4.666 4.740 0.056 0.000 0.184 334 N C 1.696 176.965 175.510 -0.402 0.000 1.037 334 N CA 0.588 53.401 53.050 -0.395 0.000 0.896 334 N CB 0.049 38.062 38.487 -0.790 0.000 0.959 334 N HN 0.063 nan 8.380 nan 0.000 0.442 335 V N 0.792 120.505 119.914 -0.336 0.000 2.685 335 V HA 0.004 4.157 4.120 0.056 0.000 0.244 335 V C 2.413 178.375 176.094 -0.220 0.000 1.054 335 V CA 0.745 62.896 62.300 -0.248 0.000 1.076 335 V CB -0.041 31.665 31.823 -0.195 0.000 0.725 335 V HN 0.256 nan 8.190 nan 0.000 0.467 336 M N 0.004 119.409 119.600 -0.325 0.000 2.156 336 M HA -0.046 4.468 4.480 0.056 0.000 0.264 336 M C 1.348 177.541 176.300 -0.178 0.000 1.067 336 M CA 1.671 56.793 55.300 -0.296 0.000 1.131 336 M CB -0.810 31.472 32.600 -0.531 0.000 1.368 336 M HN 0.353 nan 8.290 nan 0.000 0.416 337 D N -1.155 119.147 120.400 -0.163 0.000 2.479 337 D HA 0.066 4.740 4.640 0.056 0.000 0.221 337 D C 0.663 176.945 176.300 -0.030 0.000 1.104 337 D CA 0.265 54.215 54.000 -0.082 0.000 0.849 337 D CB 0.136 40.893 40.800 -0.072 0.000 1.072 337 D HN 0.375 nan 8.370 nan 0.000 0.502 338 E N 0.127 120.313 120.200 -0.024 0.000 2.437 338 E HA 0.270 4.654 4.350 0.056 0.000 0.195 338 E C 0.193 176.885 176.600 0.154 0.000 1.029 338 E CA 0.035 56.484 56.400 0.082 0.000 0.948 338 E CB 0.431 30.219 29.700 0.146 0.000 1.082 338 E HN 0.094 nan 8.360 nan 0.000 0.456 339 M N 1.362 121.006 119.600 0.074 0.000 3.053 339 M HA 0.173 4.687 4.480 0.056 0.000 0.293 339 M C -2.095 174.245 176.300 0.065 0.000 1.470 339 M CA -1.305 54.059 55.300 0.107 0.000 0.582 339 M CB 1.142 33.782 32.600 0.067 0.000 1.435 339 M HN -0.069 nan 8.290 nan 0.000 0.451 340 P HA -0.139 nan 4.420 nan 0.000 0.215 340 P C 1.400 178.735 177.300 0.057 0.000 1.157 340 P CA 1.335 64.464 63.100 0.048 0.000 0.859 340 P CB 0.031 31.768 31.700 0.062 0.000 0.786 341 F N 1.484 121.420 119.950 -0.023 0.000 2.102 341 F HA -0.076 4.485 4.527 0.056 0.000 0.298 341 F C 2.424 178.193 175.800 -0.052 0.000 1.105 341 F CA 1.757 59.732 58.000 -0.041 0.000 1.239 341 F CB -0.988 38.002 39.000 -0.017 0.000 0.991 341 F HN -0.057 nan 8.300 nan 0.000 0.474 342 A N -0.051 122.832 122.820 0.104 0.000 1.971 342 A HA -0.368 3.986 4.320 0.056 0.000 0.222 342 A C 2.148 179.640 177.584 -0.154 0.000 1.182 342 A CA 2.283 54.311 52.037 -0.016 0.000 0.649 342 A CB -1.190 17.839 19.000 0.049 0.000 0.818 342 A HN 0.638 nan 8.150 nan 0.000 0.458 343 E N -0.801 119.313 120.200 -0.142 0.000 2.204 343 E HA -0.115 4.268 4.350 0.056 0.000 0.194 343 E C 2.135 178.591 176.600 -0.240 0.000 0.989 343 E CA 0.605 56.914 56.400 -0.151 0.000 0.824 343 E CB -0.050 29.583 29.700 -0.112 0.000 0.756 343 E HN 0.608 nan 8.360 nan 0.000 0.477 344 R N -0.715 119.550 120.500 -0.391 0.000 2.236 344 R HA -0.011 4.362 4.340 0.056 0.000 0.208 344 R C 2.054 178.005 176.300 -0.582 0.000 1.036 344 R CA 0.806 56.602 56.100 -0.507 0.000 1.001 344 R CB -0.008 29.904 30.300 -0.647 0.000 0.896 344 R HN 0.324 nan 8.270 nan 0.000 0.464 345 C N -0.663 118.313 119.300 -0.540 0.000 2.505 345 C HA 0.030 4.524 4.460 0.056 0.000 0.279 345 C C 2.542 177.446 174.990 -0.144 0.000 1.316 345 C CA 0.034 58.834 59.018 -0.363 0.000 1.720 345 C CB -0.386 27.239 27.740 -0.191 0.000 2.050 345 C HN 0.213 nan 8.230 nan 0.000 0.493 346 V N 1.617 121.472 119.914 -0.098 0.000 2.392 346 V HA -0.203 3.950 4.120 0.056 0.000 0.249 346 V C 2.689 178.777 176.094 -0.009 0.000 1.059 346 V CA 1.705 64.002 62.300 -0.005 0.000 1.051 346 V CB -0.697 31.131 31.823 0.007 0.000 0.658 346 V HN 0.446 nan 8.190 nan 0.000 0.455 347 R N 0.160 120.606 120.500 -0.090 0.000 2.062 347 R HA -0.151 4.222 4.340 0.056 0.000 0.231 347 R C 2.325 178.556 176.300 -0.114 0.000 1.136 347 R CA 1.667 57.718 56.100 -0.081 0.000 0.948 347 R CB -0.702 29.482 30.300 -0.193 0.000 0.845 347 R HN 0.549 nan 8.270 nan 0.000 0.430 348 E N 0.879 120.913 120.200 -0.276 0.000 2.118 348 E HA -0.106 4.278 4.350 0.056 0.000 0.195 348 E C 1.815 178.281 176.600 -0.224 0.000 0.992 348 E CA 1.689 57.848 56.400 -0.401 0.000 0.804 348 E CB -0.085 29.106 29.700 -0.848 0.000 0.741 348 E HN 0.148 nan 8.360 nan 0.000 0.458 349 S N 0.069 115.756 115.700 -0.021 0.000 2.351 349 S HA -0.159 4.344 4.470 0.056 0.000 0.220 349 S C 2.023 176.595 174.600 -0.047 0.000 1.035 349 S CA 1.482 59.743 58.200 0.103 0.000 1.031 349 S CB -0.448 62.886 63.200 0.223 0.000 0.928 349 S HN 0.330 nan 8.310 nan 0.000 0.433 350 I N 1.295 121.857 120.570 -0.014 0.000 2.208 350 I HA -0.205 3.999 4.170 0.056 0.000 0.245 350 I C 2.829 178.908 176.117 -0.063 0.000 1.097 350 I CA 1.109 62.384 61.300 -0.040 0.000 1.363 350 I CB -0.381 37.612 38.000 -0.012 0.000 1.051 350 I HN 0.166 nan 8.210 nan 0.000 0.413 351 R N 1.544 122.003 120.500 -0.068 0.000 2.081 351 R HA -0.177 4.196 4.340 0.056 0.000 0.235 351 R C 2.341 178.512 176.300 -0.215 0.000 1.131 351 R CA 1.756 57.727 56.100 -0.215 0.000 0.960 351 R CB -0.473 29.648 30.300 -0.298 0.000 0.856 351 R HN 0.359 nan 8.270 nan 0.000 0.436 352 R N -0.210 120.151 120.500 -0.231 0.000 2.075 352 R HA -0.047 4.326 4.340 0.056 0.000 0.226 352 R C -0.319 175.878 176.300 -0.172 0.000 1.114 352 R CA 1.419 57.381 56.100 -0.230 0.000 0.972 352 R CB 0.226 30.432 30.300 -0.156 0.000 0.869 352 R HN 0.009 nan 8.270 nan 0.000 0.437 353 D N 1.918 122.157 120.400 -0.268 0.000 2.412 353 D HA 0.239 4.912 4.640 0.056 0.000 0.276 353 D C -2.551 173.631 176.300 -0.196 0.000 1.196 353 D CA -1.488 52.321 54.000 -0.317 0.000 0.905 353 D CB 1.709 41.999 40.800 -0.850 0.000 1.081 353 D HN 0.235 nan 8.370 nan 0.000 0.502 354 P HA 0.170 nan 4.420 nan 0.000 0.271 354 P C -1.967 175.321 177.300 -0.019 0.000 1.226 354 P CA -1.063 61.991 63.100 -0.076 0.000 0.765 354 P CB 1.295 32.912 31.700 -0.139 0.000 0.835 355 P HA -0.029 nan 4.420 nan 0.000 0.218 355 P C 0.400 177.724 177.300 0.041 0.000 1.148 355 P CA 1.191 64.321 63.100 0.051 0.000 0.822 355 P CB 0.249 31.980 31.700 0.050 0.000 0.784 356 L N 0.241 121.472 121.223 0.013 0.000 2.287 356 L HA 0.133 4.506 4.340 0.056 0.000 0.287 356 L C 1.087 177.978 176.870 0.036 0.000 1.022 356 L CA -0.911 53.951 54.840 0.037 0.000 0.814 356 L CB 1.325 43.405 42.059 0.035 0.000 1.217 356 L HN -0.211 nan 8.230 nan 0.000 0.420 357 L N 3.308 124.574 121.223 0.071 0.000 2.017 357 L HA 0.106 4.479 4.340 0.056 0.000 0.208 357 L C 0.435 177.351 176.870 0.076 0.000 1.073 357 L CA 1.298 56.183 54.840 0.075 0.000 0.745 357 L CB -1.370 40.746 42.059 0.096 0.000 0.894 357 L HN 0.700 nan 8.230 nan 0.000 0.432 358 M N -1.190 118.478 119.600 0.114 0.000 2.694 358 M HA 0.637 5.151 4.480 0.056 0.000 0.276 358 M C -1.397 175.005 176.300 0.170 0.000 1.167 358 M CA -0.966 54.403 55.300 0.115 0.000 0.849 358 M CB 2.108 34.773 32.600 0.109 0.000 1.705 358 M HN -0.176 nan 8.290 nan 0.000 0.504 359 V N 0.249 120.273 119.914 0.183 0.000 2.732 359 V HA 0.830 4.984 4.120 0.056 0.000 0.310 359 V C -0.392 175.824 176.094 0.202 0.000 1.053 359 V CA -0.628 61.828 62.300 0.261 0.000 0.957 359 V CB 1.615 33.651 31.823 0.355 0.000 1.018 359 V HN 1.066 nan 8.190 nan 0.000 0.452 360 M N 2.699 122.386 119.600 0.145 0.000 2.667 360 M HA 0.783 5.296 4.480 0.056 0.000 0.286 360 M C -0.810 175.462 176.300 -0.046 0.000 1.270 360 M CA -0.678 54.647 55.300 0.042 0.000 0.826 360 M CB 3.153 35.726 32.600 -0.045 0.000 1.743 360 M HN 0.736 nan 8.290 nan 0.000 0.460 361 R N 0.398 120.876 120.500 -0.037 0.000 2.709 361 R HA 0.560 4.934 4.340 0.056 0.000 0.270 361 R C -1.689 174.564 176.300 -0.078 0.000 1.038 361 R CA -0.991 55.051 56.100 -0.096 0.000 0.872 361 R CB 1.748 32.011 30.300 -0.061 0.000 1.259 361 R HN 0.526 nan 8.270 nan 0.000 0.473 362 M N 1.453 120.989 119.600 -0.106 0.000 2.342 362 M HA 0.321 4.834 4.480 0.056 0.000 0.332 362 M C -0.339 175.934 176.300 -0.045 0.000 1.166 362 M CA -0.645 54.607 55.300 -0.081 0.000 1.086 362 M CB 1.857 34.398 32.600 -0.098 0.000 1.541 362 M HN 0.371 nan 8.290 nan 0.000 0.462 363 V N 4.705 124.601 119.914 -0.030 0.000 2.259 363 V HA 0.174 4.327 4.120 0.056 0.000 0.267 363 V C 1.031 177.116 176.094 -0.016 0.000 1.051 363 V CA -0.536 61.754 62.300 -0.017 0.000 0.830 363 V CB 0.331 32.150 31.823 -0.007 0.000 1.080 363 V HN 0.731 nan 8.190 nan 0.000 0.467 364 K N 2.591 122.981 120.400 -0.016 0.000 2.288 364 K HA 0.256 4.609 4.320 0.056 0.000 0.201 364 K C 0.672 177.268 176.600 -0.007 0.000 1.048 364 K CA 0.753 57.034 56.287 -0.010 0.000 0.956 364 K CB 0.275 32.772 32.500 -0.006 0.000 0.746 364 K HN 0.710 nan 8.250 nan 0.000 0.461 365 A N 0.638 123.453 122.820 -0.008 0.000 2.572 365 A HA 0.340 4.693 4.320 0.056 0.000 0.295 365 A C -1.043 176.540 177.584 -0.002 0.000 1.072 365 A CA -0.749 51.285 52.037 -0.004 0.000 0.691 365 A CB 1.124 20.121 19.000 -0.006 0.000 1.291 365 A HN 0.119 nan 8.150 nan 0.000 0.404 366 E N 0.077 120.278 120.200 0.002 0.000 2.442 366 E HA 0.318 4.701 4.350 0.056 0.000 0.262 366 E C -0.265 176.340 176.600 0.007 0.000 1.004 366 E CA 0.289 56.693 56.400 0.006 0.000 0.928 366 E CB 0.500 30.205 29.700 0.008 0.000 0.937 366 E HN 1.178 nan 8.360 nan 0.000 0.446 367 V N 0.871 120.793 119.914 0.013 0.000 2.841 367 V HA 0.508 4.661 4.120 0.056 0.000 0.310 367 V C -0.852 175.257 176.094 0.025 0.000 1.090 367 V CA -1.110 61.200 62.300 0.016 0.000 0.930 367 V CB 1.876 33.710 31.823 0.018 0.000 1.014 367 V HN 0.576 nan 8.190 nan 0.000 0.425 368 K N 2.584 123.000 120.400 0.026 0.000 2.205 368 K HA 0.740 5.094 4.320 0.056 0.000 0.279 368 K C -1.236 175.387 176.600 0.039 0.000 1.027 368 K CA -0.498 55.810 56.287 0.036 0.000 0.932 368 K CB 1.882 34.401 32.500 0.031 0.000 1.032 368 K HN 0.673 nan 8.250 nan 0.000 0.466 369 V N 2.563 122.507 119.914 0.050 0.000 2.524 369 V HA 0.285 4.439 4.120 0.056 0.000 0.297 369 V C 0.776 176.901 176.094 0.051 0.000 1.035 369 V CA -0.172 62.147 62.300 0.032 0.000 0.867 369 V CB 0.980 32.798 31.823 -0.007 0.000 1.004 369 V HN 1.166 nan 8.190 nan 0.000 0.426 370 G N 5.213 114.035 108.800 0.037 0.000 2.672 370 G HA2 -0.344 3.650 3.960 0.056 0.000 0.332 370 G HA3 -0.344 3.650 3.960 0.056 0.000 0.332 370 G C 0.912 175.880 174.900 0.114 0.000 1.213 370 G CA 1.099 46.230 45.100 0.051 0.000 0.980 370 G HN 1.672 nan 8.290 nan 0.000 0.548 371 S N -0.486 115.362 115.700 0.246 0.000 2.602 371 S HA 0.663 5.166 4.470 0.056 0.000 0.240 371 S C -0.075 174.722 174.600 0.329 0.000 0.992 371 S CA 0.118 58.474 58.200 0.260 0.000 0.971 371 S CB 0.369 63.699 63.200 0.216 0.000 0.855 371 S HN 0.719 nan 8.310 nan 0.000 0.481 372 Y N -0.294 120.000 120.300 -0.009 0.000 2.665 372 Y HA 0.791 5.333 4.550 -0.013 0.000 0.336 372 Y C -0.154 175.741 175.900 -0.008 0.000 1.085 372 Y CA -1.870 56.226 58.100 -0.007 0.000 1.096 372 Y CB 1.098 39.554 38.460 -0.007 0.000 1.301 372 Y HN -0.043 nan 8.280 nan 0.000 0.493 373 V N 0.938 120.950 119.914 0.165 0.000 3.078 373 V HA 0.654 4.807 4.120 0.056 0.000 0.311 373 V C -1.184 174.953 176.094 0.070 0.000 1.138 373 V CA -1.018 61.335 62.300 0.087 0.000 1.007 373 V CB 2.558 34.410 31.823 0.048 0.000 1.045 373 V HN 0.472 nan 8.190 nan 0.000 0.432 374 V N 4.165 124.104 119.914 0.042 0.000 2.448 374 V HA 0.431 4.585 4.120 0.056 0.000 0.295 374 V C -2.304 173.803 176.094 0.020 0.000 1.025 374 V CA -1.857 60.460 62.300 0.028 0.000 0.859 374 V CB 1.627 33.456 31.823 0.011 0.000 0.988 374 V HN 0.732 nan 8.190 nan 0.000 0.431 375 P HA 0.118 nan 4.420 nan 0.000 0.274 375 P C -0.595 176.710 177.300 0.009 0.000 1.264 375 P CA -0.401 62.707 63.100 0.014 0.000 0.795 375 P CB 0.603 32.313 31.700 0.016 0.000 1.064 376 K N -0.037 120.367 120.400 0.006 0.000 2.118 376 K HA 0.437 4.791 4.320 0.056 0.000 0.267 376 K C 0.672 177.273 176.600 0.001 0.000 0.991 376 K CA 0.101 56.389 56.287 0.002 0.000 0.916 376 K CB -0.012 32.489 32.500 0.002 0.000 1.041 376 K HN 0.710 nan 8.250 nan 0.000 0.455 377 G N 2.590 111.387 108.800 -0.004 0.000 2.157 377 G HA2 -0.173 3.820 3.960 0.056 0.000 0.239 377 G HA3 -0.173 3.820 3.960 0.056 0.000 0.239 377 G C -0.466 174.430 174.900 -0.007 0.000 0.982 377 G CA 0.181 45.277 45.100 -0.006 0.000 0.650 377 G HN 0.712 nan 8.290 nan 0.000 0.527 378 D N -0.180 120.217 120.400 -0.006 0.000 2.432 378 D HA 0.640 5.314 4.640 0.056 0.000 0.258 378 D C 0.761 177.050 176.300 -0.017 0.000 1.146 378 D CA -0.326 53.671 54.000 -0.006 0.000 1.015 378 D CB 1.117 41.916 40.800 -0.002 0.000 1.107 378 D HN 0.235 nan 8.370 nan 0.000 0.529 379 I N 1.104 121.664 120.570 -0.017 0.000 2.362 379 I HA 0.360 4.563 4.170 0.056 0.000 0.289 379 I C -0.217 175.877 176.117 -0.040 0.000 0.994 379 I CA -0.669 60.614 61.300 -0.028 0.000 1.158 379 I CB 1.565 39.558 38.000 -0.012 0.000 1.315 379 I HN 0.093 nan 8.210 nan 0.000 0.451 380 I N 5.569 126.117 120.570 -0.036 0.000 2.562 380 I HA 0.785 4.988 4.170 0.056 0.000 0.301 380 I C -0.547 175.504 176.117 -0.110 0.000 1.003 380 I CA -0.292 60.959 61.300 -0.080 0.000 1.127 380 I CB 1.742 39.719 38.000 -0.038 0.000 1.304 380 I HN 0.707 nan 8.210 nan 0.000 0.446 381 A N 5.817 128.472 122.820 -0.274 0.000 2.539 381 A HA 0.678 5.031 4.320 0.056 0.000 0.296 381 A C -1.740 175.505 177.584 -0.564 0.000 1.073 381 A CA -0.458 51.395 52.037 -0.307 0.000 0.700 381 A CB 1.589 20.501 19.000 -0.147 0.000 1.296 381 A HN 0.747 nan 8.150 nan 0.000 0.405 382 C N 1.070 120.033 119.300 -0.562 0.000 2.441 382 C HA 0.821 5.315 4.460 0.056 0.000 0.318 382 C C 0.198 175.105 174.990 -0.138 0.000 1.222 382 C CA -0.159 58.574 59.018 -0.475 0.000 1.474 382 C CB 0.741 28.037 27.740 -0.740 0.000 2.125 382 C HN 1.075 nan 8.230 nan 0.000 0.479 383 S N 5.997 121.647 115.700 -0.083 0.000 2.498 383 S HA 0.500 5.004 4.470 0.056 0.000 0.324 383 S C -1.776 172.789 174.600 -0.059 0.000 1.071 383 S CA -1.097 57.080 58.200 -0.037 0.000 1.113 383 S CB 1.368 64.554 63.200 -0.024 0.000 0.976 383 S HN 0.686 nan 8.310 nan 0.000 0.462 384 P HA -0.085 nan 4.420 nan 0.000 0.216 384 P C 1.552 178.539 177.300 -0.521 0.000 1.150 384 P CA 0.400 63.247 63.100 -0.422 0.000 0.837 384 P CB 0.105 31.555 31.700 -0.418 0.000 0.786 385 L N -0.914 120.179 121.223 -0.217 0.000 2.017 385 L HA -0.132 4.242 4.340 0.056 0.000 0.208 385 L C 2.129 179.064 176.870 0.108 0.000 1.073 385 L CA 1.800 56.613 54.840 -0.046 0.000 0.745 385 L CB -1.564 40.497 42.059 0.004 0.000 0.894 385 L HN -0.116 nan 8.230 nan 0.000 0.432 386 L N -1.298 119.953 121.223 0.046 0.000 2.044 386 L HA -0.106 4.268 4.340 0.056 0.000 0.205 386 L C 2.494 179.460 176.870 0.159 0.000 1.075 386 L CA 1.885 56.779 54.840 0.090 0.000 0.747 386 L CB -0.802 41.281 42.059 0.039 0.000 0.903 386 L HN 0.254 nan 8.230 nan 0.000 0.435 387 S N -1.133 114.650 115.700 0.139 0.000 2.382 387 S HA -0.189 4.315 4.470 0.056 0.000 0.228 387 S C 1.751 176.565 174.600 0.357 0.000 1.027 387 S CA 1.156 59.509 58.200 0.255 0.000 0.991 387 S CB -0.570 62.842 63.200 0.353 0.000 0.823 387 S HN 0.566 nan 8.310 nan 0.000 0.469 388 H N 0.425 119.518 119.070 0.038 0.000 2.561 388 H HA 0.086 4.674 4.556 0.054 0.000 0.278 388 H C 1.014 176.078 175.328 -0.440 0.000 1.014 388 H CA 0.696 56.579 56.048 -0.274 0.000 1.211 388 H CB -0.181 29.328 29.762 -0.421 0.000 1.365 388 H HN 0.525 nan 8.280 nan 0.000 0.594 389 H N -0.807 118.331 119.070 0.113 0.000 2.674 389 H HA 0.070 4.659 4.556 0.054 0.000 0.274 389 H C -0.005 175.403 175.328 0.135 0.000 1.121 389 H CA -0.228 55.870 56.048 0.083 0.000 1.132 389 H CB 0.869 30.657 29.762 0.044 0.000 1.606 389 H HN 0.250 nan 8.280 nan 0.000 0.558 390 D N 1.729 122.295 120.400 0.276 0.000 2.351 390 D HA -0.059 4.614 4.640 0.056 0.000 0.251 390 D C 1.299 177.721 176.300 0.205 0.000 1.137 390 D CA 0.124 54.251 54.000 0.213 0.000 0.879 390 D CB 1.729 42.640 40.800 0.185 0.000 1.181 390 D HN 0.156 nan 8.370 nan 0.000 0.448 391 E N 3.118 123.400 120.200 0.137 0.000 2.153 391 E HA -0.212 4.171 4.350 0.056 0.000 0.194 391 E C 1.515 178.156 176.600 0.068 0.000 0.988 391 E CA 1.421 57.886 56.400 0.108 0.000 0.811 391 E CB 0.027 29.774 29.700 0.078 0.000 0.746 391 E HN 0.699 nan 8.360 nan 0.000 0.466 392 E N -0.830 119.399 120.200 0.048 0.000 2.072 392 E HA -0.169 4.215 4.350 0.056 0.000 0.191 392 E C 1.783 178.334 176.600 -0.082 0.000 0.985 392 E CA 1.091 57.493 56.400 0.003 0.000 0.801 392 E CB -0.162 29.554 29.700 0.027 0.000 0.750 392 E HN 0.351 nan 8.360 nan 0.000 0.452 393 A N -0.115 122.615 122.820 -0.150 0.000 1.975 393 A HA 0.107 4.461 4.320 0.056 0.000 0.215 393 A C 0.286 177.396 177.584 -0.790 0.000 1.170 393 A CA 0.400 52.139 52.037 -0.497 0.000 0.656 393 A CB 0.124 18.755 19.000 -0.615 0.000 0.821 393 A HN 0.189 nan 8.150 nan 0.000 0.449 394 F N -1.724 118.214 119.950 -0.020 0.000 2.507 394 F HA 0.444 5.004 4.527 0.055 0.000 0.328 394 F C -2.060 173.732 175.800 -0.013 0.000 1.136 394 F CA -2.220 55.758 58.000 -0.036 0.000 0.930 394 F CB 1.741 40.701 39.000 -0.068 0.000 1.166 394 F HN -0.138 nan 8.300 nan 0.000 0.436 395 P HA -0.133 nan 4.420 nan 0.000 0.216 395 P C -0.048 177.310 177.300 0.096 0.000 1.153 395 P CA 1.418 64.566 63.100 0.081 0.000 0.848 395 P CB 0.276 32.009 31.700 0.055 0.000 0.787 396 N N -1.730 117.033 118.700 0.105 0.000 2.576 396 N HA 0.175 4.948 4.740 0.056 0.000 0.269 396 N C -2.233 173.322 175.510 0.075 0.000 1.058 396 N CA -2.293 50.812 53.050 0.092 0.000 0.860 396 N CB 0.876 39.412 38.487 0.082 0.000 1.249 396 N HN -0.212 nan 8.380 nan 0.000 0.525 397 P HA -0.033 nan 4.420 nan 0.000 0.218 397 P C 1.027 178.311 177.300 -0.026 0.000 1.148 397 P CA 0.865 63.952 63.100 -0.021 0.000 0.822 397 P CB 0.543 32.302 31.700 0.099 0.000 0.784 398 R N -1.193 119.354 120.500 0.078 0.000 2.276 398 R HA 0.171 4.544 4.340 0.056 0.000 0.196 398 R C 0.806 177.164 176.300 0.097 0.000 0.961 398 R CA 0.036 56.198 56.100 0.103 0.000 1.024 398 R CB -0.839 29.535 30.300 0.123 0.000 0.940 398 R HN 0.152 nan 8.270 nan 0.000 0.480 399 L N 0.053 121.326 121.223 0.085 0.000 2.418 399 L HA 0.205 4.578 4.340 0.056 0.000 0.265 399 L C -0.910 176.030 176.870 0.118 0.000 1.143 399 L CA -0.251 54.663 54.840 0.124 0.000 0.809 399 L CB 0.906 43.034 42.059 0.116 0.000 1.124 399 L HN 0.229 nan 8.230 nan 0.000 0.456 400 W N 5.728 127.006 121.300 -0.038 0.000 2.299 400 W HA 0.305 4.998 4.660 0.056 0.000 0.319 400 W C -0.846 175.568 176.519 -0.175 0.000 1.008 400 W CA -0.442 56.805 57.345 -0.164 0.000 1.384 400 W CB 0.605 29.924 29.460 -0.235 0.000 1.220 400 W HN 0.423 nan 8.180 nan 0.000 0.402 401 D N 7.799 127.848 120.400 -0.585 0.000 2.788 401 D HA 0.306 4.980 4.640 0.056 0.000 0.247 401 D C -1.805 173.961 176.300 -0.889 0.000 1.236 401 D CA -2.262 51.331 54.000 -0.678 0.000 0.898 401 D CB 2.885 43.560 40.800 -0.209 0.000 1.401 401 D HN 0.141 nan 8.370 nan 0.000 0.549 402 P HA 0.057 nan 4.420 nan 0.000 0.231 402 P C 0.304 177.268 177.300 -0.559 0.000 1.168 402 P CA 0.564 63.091 63.100 -0.956 0.000 0.779 402 P CB 0.584 31.594 31.700 -1.149 0.000 0.844 403 E N -0.077 119.889 120.200 -0.389 0.000 2.463 403 E HA 0.044 4.428 4.350 0.056 0.000 0.193 403 E C 0.805 177.330 176.600 -0.125 0.000 1.041 403 E CA -0.314 55.987 56.400 -0.166 0.000 0.879 403 E CB 0.006 29.704 29.700 -0.003 0.000 0.997 403 E HN 0.367 nan 8.360 nan 0.000 0.478 404 R N 0.910 121.308 120.500 -0.170 0.000 2.582 404 R HA 0.271 4.644 4.340 0.056 0.000 0.271 404 R C -0.739 175.507 176.300 -0.091 0.000 1.078 404 R CA -0.194 55.848 56.100 -0.097 0.000 1.127 404 R CB 0.652 30.905 30.300 -0.078 0.000 1.038 404 R HN -0.301 nan 8.270 nan 0.000 0.500 405 D N 0.776 121.136 120.400 -0.066 0.000 2.575 405 D HA 0.108 4.782 4.640 0.056 0.000 0.236 405 D C -0.902 175.326 176.300 -0.119 0.000 1.075 405 D CA -0.666 53.284 54.000 -0.083 0.000 0.860 405 D CB 1.677 42.427 40.800 -0.082 0.000 1.475 405 D HN 0.634 nan 8.370 nan 0.000 0.474 406 E N 1.076 121.182 120.200 -0.156 0.000 2.414 406 E HA 0.068 4.451 4.350 0.056 0.000 0.263 406 E C 0.134 176.577 176.600 -0.262 0.000 1.000 406 E CA -0.231 55.972 56.400 -0.328 0.000 0.914 406 E CB 1.067 30.611 29.700 -0.259 0.000 0.948 406 E HN 0.135 nan 8.360 nan 0.000 0.444 407 K N 2.020 122.227 120.400 -0.322 0.000 2.361 407 K HA 0.119 4.472 4.320 0.056 0.000 0.196 407 K C 0.064 176.560 176.600 -0.173 0.000 1.039 407 K CA 0.177 56.345 56.287 -0.199 0.000 1.001 407 K CB 0.509 32.905 32.500 -0.174 0.000 0.795 407 K HN 0.367 nan 8.250 nan 0.000 0.495 408 V N 2.802 122.582 119.914 -0.223 0.000 2.487 408 V HA 0.146 4.299 4.120 0.056 0.000 0.298 408 V C -0.752 175.255 176.094 -0.144 0.000 1.028 408 V CA -1.218 60.967 62.300 -0.192 0.000 0.860 408 V CB 1.981 33.641 31.823 -0.272 0.000 0.991 408 V HN 0.021 nan 8.190 nan 0.000 0.427 409 D N 3.750 124.093 120.400 -0.096 0.000 2.401 409 D HA 0.444 5.117 4.640 0.056 0.000 0.254 409 D C 1.125 177.424 176.300 -0.001 0.000 1.192 409 D CA 1.696 55.669 54.000 -0.045 0.000 0.885 409 D CB 1.230 42.013 40.800 -0.029 0.000 1.147 409 D HN 1.030 nan 8.370 nan 0.000 0.478 410 G N 1.717 110.545 108.800 0.047 0.000 2.144 410 G HA2 -0.254 3.739 3.960 0.056 0.000 0.218 410 G HA3 -0.254 3.739 3.960 0.056 0.000 0.218 410 G C 1.107 176.141 174.900 0.224 0.000 0.988 410 G CA 0.475 45.650 45.100 0.124 0.000 0.659 410 G HN 0.655 nan 8.290 nan 0.000 0.522 411 A N -0.018 122.915 122.820 0.188 0.000 1.898 411 A HA 0.333 4.687 4.320 0.056 0.000 0.216 411 A C 1.953 179.767 177.584 0.383 0.000 1.181 411 A CA 2.104 54.317 52.037 0.292 0.000 0.620 411 A CB -0.446 18.642 19.000 0.147 0.000 0.819 411 A HN 1.322 nan 8.150 nan 0.000 0.442 412 F N 0.890 120.937 119.950 0.162 0.000 2.084 412 F HA -0.102 4.457 4.527 0.055 0.000 0.296 412 F C 1.278 177.197 175.800 0.198 0.000 1.111 412 F CA 1.792 59.862 58.000 0.116 0.000 1.224 412 F CB -0.115 38.887 39.000 0.003 0.000 0.991 412 F HN 0.427 nan 8.300 nan 0.000 0.471 413 I N -0.262 120.441 120.570 0.222 0.000 6.332 413 I HA -0.333 3.871 4.170 0.056 0.000 0.126 413 I C 0.926 176.818 176.117 -0.376 0.000 1.783 413 I CA 0.625 61.873 61.300 -0.086 0.000 2.232 413 I CB -1.822 36.076 38.000 -0.169 0.000 3.392 413 I HN 0.336 nan 8.210 nan 0.000 0.225 414 G N 0.914 109.086 108.800 -1.047 0.000 2.408 414 G HA2 -0.089 3.904 3.960 0.056 0.000 0.217 414 G HA3 -0.089 3.904 3.960 0.056 0.000 0.217 414 G C 0.813 175.484 174.900 -0.382 0.000 1.150 414 G CA 1.109 45.729 45.100 -0.800 0.000 0.776 414 G HN 0.610 nan 8.290 nan 0.000 0.542 415 F N 1.418 121.395 119.950 0.045 0.000 2.660 415 F HA 0.396 4.956 4.527 0.055 0.000 0.302 415 F C 1.658 177.461 175.800 0.005 0.000 1.103 415 F CA 0.378 58.425 58.000 0.078 0.000 1.340 415 F CB 0.428 39.515 39.000 0.144 0.000 1.048 415 F HN 0.413 nan 8.300 nan 0.000 0.551 416 G N 0.862 109.679 108.800 0.029 0.000 2.660 416 G HA2 0.209 4.202 3.960 0.056 0.000 0.215 416 G HA3 0.209 4.202 3.960 0.056 0.000 0.215 416 G C -0.810 173.896 174.900 -0.324 0.000 1.345 416 G CA -0.591 44.426 45.100 -0.139 0.000 0.877 416 G HN 0.844 nan 8.290 nan 0.000 0.549 417 A N -2.409 120.055 122.820 -0.593 0.000 2.540 417 A HA 1.138 5.491 4.320 0.056 0.000 0.291 417 A C 1.411 178.788 177.584 -0.345 0.000 1.083 417 A CA 1.300 53.007 52.037 -0.550 0.000 0.650 417 A CB 0.542 19.069 19.000 -0.787 0.000 1.292 417 A HN 3.135 nan 8.150 nan 0.000 0.435 418 G N -1.106 107.601 108.800 -0.155 0.000 2.611 418 G HA2 -0.095 3.898 3.960 0.056 0.000 0.301 418 G HA3 -0.095 3.898 3.960 0.056 0.000 0.301 418 G C 1.371 176.237 174.900 -0.058 0.000 1.233 418 G CA 2.226 47.305 45.100 -0.036 0.000 0.993 418 G HN 2.297 nan 8.290 nan 0.000 0.553 419 V N -2.393 117.465 119.914 -0.093 0.000 2.548 419 V HA 0.137 4.291 4.120 0.056 0.000 0.249 419 V C 1.241 177.191 176.094 -0.240 0.000 1.055 419 V CA 2.291 64.464 62.300 -0.212 0.000 1.065 419 V CB -0.529 31.081 31.823 -0.355 0.000 0.681 419 V HN 0.706 nan 8.190 nan 0.000 0.462 420 H N 2.255 121.340 119.070 0.025 0.000 2.724 420 H HA 0.613 5.202 4.556 0.055 0.000 0.278 420 H C -0.496 174.840 175.328 0.014 0.000 1.159 420 H CA -0.265 55.807 56.048 0.040 0.000 1.254 420 H CB 0.606 30.419 29.762 0.084 0.000 1.412 420 H HN 0.514 nan 8.280 nan 0.000 0.488 421 K N 1.788 122.255 120.400 0.112 0.000 2.345 421 K HA 0.212 4.565 4.320 0.056 0.000 0.255 421 K C -0.040 176.619 176.600 0.099 0.000 0.934 421 K CA -0.627 55.701 56.287 0.069 0.000 0.801 421 K CB 2.625 35.137 32.500 0.020 0.000 1.137 421 K HN 0.487 nan 8.250 nan 0.000 0.424 422 C N 3.439 122.819 119.300 0.133 0.000 2.641 422 C HA 0.069 4.563 4.460 0.056 0.000 0.412 422 C C 1.787 176.839 174.990 0.103 0.000 1.312 422 C CA 0.007 59.118 59.018 0.154 0.000 1.838 422 C CB -0.737 27.165 27.740 0.269 0.000 2.682 422 C HN 0.860 nan 8.230 nan 0.000 0.627 423 I N 3.393 124.021 120.570 0.096 0.000 3.172 423 I HA 0.181 4.384 4.170 0.056 0.000 0.278 423 I C 2.340 178.506 176.117 0.082 0.000 1.174 423 I CA 1.047 62.387 61.300 0.065 0.000 1.445 423 I CB -0.486 37.544 38.000 0.050 0.000 1.175 423 I HN 0.872 nan 8.210 nan 0.000 0.447 424 G N 0.390 109.262 108.800 0.121 0.000 2.848 424 G HA2 -0.153 3.841 3.960 0.056 0.000 0.208 424 G HA3 -0.153 3.841 3.960 0.056 0.000 0.208 424 G C 1.331 176.329 174.900 0.163 0.000 1.152 424 G CA 0.028 45.233 45.100 0.175 0.000 0.789 424 G HN 0.350 nan 8.290 nan 0.000 0.531 425 Q N 0.560 120.381 119.800 0.035 0.000 2.012 425 Q HA -0.238 4.135 4.340 0.056 0.000 0.211 425 Q C 2.324 178.250 176.000 -0.123 0.000 1.009 425 Q CA 1.794 57.459 55.803 -0.230 0.000 0.866 425 Q CB -0.093 28.337 28.738 -0.514 0.000 0.945 425 Q HN 0.187 nan 8.270 nan 0.000 0.414 426 K N -0.169 120.228 120.400 -0.005 0.000 2.063 426 K HA -0.173 4.181 4.320 0.056 0.000 0.208 426 K C 1.934 178.579 176.600 0.074 0.000 1.048 426 K CA 1.353 57.696 56.287 0.092 0.000 0.928 426 K CB -0.607 32.059 32.500 0.276 0.000 0.713 426 K HN 0.319 nan 8.250 nan 0.000 0.442 427 F N 1.406 121.357 119.950 0.001 0.000 2.113 427 F HA -0.129 4.431 4.527 0.055 0.000 0.297 427 F C 2.183 177.872 175.800 -0.185 0.000 1.103 427 F CA 1.417 59.308 58.000 -0.182 0.000 1.248 427 F CB -0.481 38.486 39.000 -0.054 0.000 0.999 427 F HN 0.008 nan 8.300 nan 0.000 0.475 428 A N 0.778 123.545 122.820 -0.089 0.000 1.940 428 A HA -0.156 4.198 4.320 0.056 0.000 0.219 428 A C 2.338 179.813 177.584 -0.182 0.000 1.176 428 A CA 1.923 53.877 52.037 -0.138 0.000 0.631 428 A CB -1.216 17.844 19.000 0.099 0.000 0.814 428 A HN 0.520 nan 8.150 nan 0.000 0.446 429 L N -0.968 120.176 121.223 -0.133 0.000 2.005 429 L HA -0.154 4.219 4.340 0.056 0.000 0.207 429 L C 2.658 179.415 176.870 -0.189 0.000 1.072 429 L CA 1.551 56.323 54.840 -0.114 0.000 0.744 429 L CB -0.586 41.419 42.059 -0.090 0.000 0.895 429 L HN 0.595 nan 8.230 nan 0.000 0.433 430 L N -0.336 120.720 121.223 -0.279 0.000 2.081 430 L HA -0.293 4.081 4.340 0.056 0.000 0.212 430 L C 2.667 179.343 176.870 -0.324 0.000 1.080 430 L CA 1.750 56.405 54.840 -0.308 0.000 0.754 430 L CB -0.370 41.427 42.059 -0.436 0.000 0.893 430 L HN 0.363 nan 8.230 nan 0.000 0.433 431 Q N -0.482 119.042 119.800 -0.460 0.000 2.046 431 Q HA -0.164 4.210 4.340 0.056 0.000 0.200 431 Q C 2.099 177.965 176.000 -0.224 0.000 0.975 431 Q CA 2.297 57.858 55.803 -0.403 0.000 0.836 431 Q CB -0.141 28.237 28.738 -0.601 0.000 0.896 431 Q HN 0.504 nan 8.270 nan 0.000 0.428 432 V N 1.466 121.271 119.914 -0.181 0.000 2.407 432 V HA -0.255 3.898 4.120 0.056 0.000 0.248 432 V C 2.215 178.272 176.094 -0.062 0.000 1.055 432 V CA 2.160 64.405 62.300 -0.090 0.000 1.049 432 V CB -0.486 31.311 31.823 -0.045 0.000 0.662 432 V HN 0.337 nan 8.190 nan 0.000 0.455 433 K N -0.298 120.055 120.400 -0.079 0.000 2.057 433 K HA -0.133 4.221 4.320 0.056 0.000 0.206 433 K C 2.227 178.806 176.600 -0.035 0.000 1.050 433 K CA 1.814 58.070 56.287 -0.052 0.000 0.935 433 K CB -0.427 32.033 32.500 -0.067 0.000 0.715 433 K HN 0.425 nan 8.250 nan 0.000 0.439 434 T N 1.508 116.026 114.554 -0.060 0.000 2.867 434 T HA -0.054 4.329 4.350 0.056 0.000 0.268 434 T C 1.814 176.516 174.700 0.005 0.000 1.057 434 T CA 0.917 62.998 62.100 -0.033 0.000 1.136 434 T CB -0.107 68.728 68.868 -0.055 0.000 0.874 434 T HN 0.129 nan 8.240 nan 0.000 0.466 435 I N 0.671 121.236 120.570 -0.008 0.000 2.163 435 I HA -0.124 4.079 4.170 0.056 0.000 0.240 435 I C 2.310 178.484 176.117 0.095 0.000 1.081 435 I CA 1.165 62.480 61.300 0.024 0.000 1.353 435 I CB -0.417 37.577 38.000 -0.009 0.000 1.054 435 I HN 0.201 nan 8.210 nan 0.000 0.407 436 L N 0.734 122.009 121.223 0.085 0.000 2.013 436 L HA -0.280 4.093 4.340 0.056 0.000 0.212 436 L C 2.897 179.872 176.870 0.176 0.000 1.073 436 L CA 1.690 56.608 54.840 0.131 0.000 0.753 436 L CB -0.871 41.194 42.059 0.011 0.000 0.890 436 L HN 0.287 nan 8.230 nan 0.000 0.432 437 A N -0.639 122.249 122.820 0.113 0.000 1.908 437 A HA -0.201 4.152 4.320 0.056 0.000 0.218 437 A C 2.253 179.949 177.584 0.186 0.000 1.181 437 A CA 2.399 54.518 52.037 0.137 0.000 0.627 437 A CB -0.839 18.232 19.000 0.119 0.000 0.818 437 A HN 0.434 nan 8.150 nan 0.000 0.445 438 T N -0.628 114.029 114.554 0.172 0.000 3.088 438 T HA 0.309 4.692 4.350 0.056 0.000 0.259 438 T C 1.822 176.669 174.700 0.245 0.000 1.122 438 T CA 0.923 63.128 62.100 0.176 0.000 1.095 438 T CB 0.030 68.970 68.868 0.119 0.000 0.930 438 T HN 0.562 nan 8.240 nan 0.000 0.508 439 A N 0.327 123.345 122.820 0.329 0.000 1.920 439 A HA 0.354 4.708 4.320 0.056 0.000 0.209 439 A C 1.688 179.550 177.584 0.463 0.000 1.229 439 A CA 0.178 52.467 52.037 0.420 0.000 0.671 439 A CB -0.636 18.614 19.000 0.418 0.000 0.886 439 A HN 0.449 nan 8.150 nan 0.000 0.461 440 F N 0.246 120.362 119.950 0.277 0.000 2.365 440 F HA -0.040 4.520 4.527 0.056 0.000 0.300 440 F C 2.342 178.272 175.800 0.216 0.000 1.090 440 F CA 1.234 59.391 58.000 0.261 0.000 1.408 440 F CB 0.020 39.103 39.000 0.138 0.000 1.060 440 F HN 0.162 nan 8.300 nan 0.000 0.534 441 R N 0.726 121.422 120.500 0.326 0.000 2.189 441 R HA -0.128 4.245 4.340 0.056 0.000 0.223 441 R C 1.298 177.700 176.300 0.171 0.000 1.092 441 R CA 1.611 57.849 56.100 0.229 0.000 0.989 441 R CB -0.025 30.387 30.300 0.186 0.000 0.876 441 R HN 0.360 nan 8.270 nan 0.000 0.457 442 E N -2.154 118.146 120.200 0.167 0.000 2.414 442 E HA 0.073 4.457 4.350 0.056 0.000 0.208 442 E C -0.475 175.994 176.600 -0.217 0.000 0.820 442 E CA 0.033 56.420 56.400 -0.022 0.000 1.143 442 E CB 0.511 30.192 29.700 -0.031 0.000 1.150 442 E HN 0.127 nan 8.360 nan 0.000 0.540 443 Y N 0.768 121.071 120.300 0.005 0.000 2.549 443 Y HA 0.402 4.986 4.550 0.056 0.000 0.339 443 Y C -0.399 175.342 175.900 -0.265 0.000 1.053 443 Y CA -1.066 56.920 58.100 -0.188 0.000 1.105 443 Y CB 1.515 39.758 38.460 -0.362 0.000 1.258 443 Y HN -0.233 nan 8.280 nan 0.000 0.478 444 D N 1.493 121.764 120.400 -0.215 0.000 2.593 444 D HA 0.353 5.026 4.640 0.056 0.000 0.251 444 D C -1.241 174.877 176.300 -0.304 0.000 1.140 444 D CA -0.321 53.582 54.000 -0.162 0.000 0.855 444 D CB 1.190 41.971 40.800 -0.032 0.000 1.267 444 D HN 0.183 nan 8.370 nan 0.000 0.532 445 F N 0.837 120.751 119.950 -0.061 0.000 2.440 445 F HA 0.493 5.053 4.527 0.056 0.000 0.328 445 F C 0.619 176.406 175.800 -0.021 0.000 1.070 445 F CA -0.680 57.289 58.000 -0.053 0.000 1.011 445 F CB 1.461 40.393 39.000 -0.113 0.000 1.226 445 F HN 0.033 nan 8.300 nan 0.000 0.491 446 Q N 2.067 121.962 119.800 0.159 0.000 2.268 446 Q HA 0.405 4.779 4.340 0.056 0.000 0.266 446 Q C -1.877 174.155 176.000 0.054 0.000 1.006 446 Q CA -0.665 55.184 55.803 0.077 0.000 0.824 446 Q CB 2.300 31.048 28.738 0.018 0.000 1.306 446 Q HN 0.773 nan 8.270 nan 0.000 0.424 447 L N 5.468 126.719 121.223 0.047 0.000 2.349 447 L HA 0.244 4.618 4.340 0.056 0.000 0.275 447 L C 0.412 177.287 176.870 0.008 0.000 1.115 447 L CA -0.049 54.809 54.840 0.029 0.000 0.820 447 L CB 0.728 42.823 42.059 0.059 0.000 1.135 447 L HN 0.892 nan 8.230 nan 0.000 0.445 448 L N 3.450 124.669 121.223 -0.007 0.000 2.249 448 L HA 0.138 4.512 4.340 0.056 0.000 0.207 448 L C 1.463 178.329 176.870 -0.007 0.000 1.090 448 L CA 0.161 54.992 54.840 -0.016 0.000 0.802 448 L CB -0.340 41.701 42.059 -0.029 0.000 0.947 448 L HN 0.627 nan 8.230 nan 0.000 0.453 449 R N 0.708 121.206 120.500 -0.002 0.000 2.726 449 R HA -0.046 4.328 4.340 0.056 0.000 0.272 449 R C 0.761 177.080 176.300 0.032 0.000 1.097 449 R CA -0.162 55.941 56.100 0.004 0.000 1.198 449 R CB 0.672 30.966 30.300 -0.010 0.000 1.114 449 R HN -0.038 nan 8.270 nan 0.000 0.550 450 D N 0.577 120.997 120.400 0.034 0.000 2.097 450 D HA -0.051 4.623 4.640 0.056 0.000 0.195 450 D C -0.131 176.240 176.300 0.118 0.000 0.989 450 D CA 1.595 55.631 54.000 0.060 0.000 0.827 450 D CB 0.312 41.137 40.800 0.042 0.000 0.966 450 D HN 0.430 nan 8.370 nan 0.000 0.456 451 E N -1.152 119.093 120.200 0.076 0.000 2.449 451 E HA 0.288 4.672 4.350 0.056 0.000 0.278 451 E C -0.956 175.625 176.600 -0.031 0.000 0.992 451 E CA -0.763 55.661 56.400 0.040 0.000 0.807 451 E CB 2.804 32.513 29.700 0.015 0.000 1.350 451 E HN -0.305 nan 8.360 nan 0.000 0.462 452 V N 2.643 122.482 119.914 -0.125 0.000 2.694 452 V HA 0.017 4.170 4.120 0.056 0.000 0.306 452 V C -2.026 174.038 176.094 -0.050 0.000 1.054 452 V CA -0.645 61.582 62.300 -0.121 0.000 1.161 452 V CB -0.287 31.422 31.823 -0.191 0.000 0.916 452 V HN 0.556 nan 8.190 nan 0.000 0.490 453 P HA 0.087 nan 4.420 nan 0.000 0.269 453 P C -0.678 176.634 177.300 0.019 0.000 1.211 453 P CA -0.034 63.023 63.100 -0.072 0.000 0.781 453 P CB 0.382 31.967 31.700 -0.191 0.000 0.877 454 D N 1.508 121.912 120.400 0.006 0.000 2.294 454 D HA 0.334 5.007 4.640 0.056 0.000 0.250 454 D C -2.233 174.095 176.300 0.047 0.000 1.058 454 D CA -1.483 52.552 54.000 0.059 0.000 0.950 454 D CB -0.238 40.579 40.800 0.028 0.000 1.158 454 D HN 0.157 nan 8.370 nan 0.000 0.453 455 P HA 0.182 nan 4.420 nan 0.000 0.274 455 P C -0.707 176.409 177.300 -0.307 0.000 1.231 455 P CA -0.270 62.771 63.100 -0.098 0.000 0.790 455 P CB 0.621 32.158 31.700 -0.271 0.000 0.951 456 D N 0.662 120.851 120.400 -0.352 0.000 2.462 456 D HA 0.196 4.869 4.640 0.056 0.000 0.245 456 D C -0.466 175.691 176.300 -0.239 0.000 1.122 456 D CA -0.434 53.407 54.000 -0.266 0.000 0.864 456 D CB 0.305 40.980 40.800 -0.209 0.000 1.098 456 D HN 0.260 nan 8.370 nan 0.000 0.541 457 Y N 1.773 122.128 120.300 0.092 0.000 2.471 457 Y HA 0.083 4.667 4.550 0.056 0.000 0.286 457 Y C 2.105 178.047 175.900 0.070 0.000 1.188 457 Y CA 0.043 58.170 58.100 0.045 0.000 1.286 457 Y CB 0.068 38.512 38.460 -0.028 0.000 1.072 457 Y HN 0.583 nan 8.280 nan 0.000 0.517 458 H N -0.104 118.987 119.070 0.036 0.000 2.290 458 H HA -0.110 4.479 4.556 0.056 0.000 0.298 458 H C 1.257 176.583 175.328 -0.003 0.000 1.087 458 H CA 1.371 57.424 56.048 0.008 0.000 1.291 458 H CB -0.091 29.664 29.762 -0.011 0.000 1.369 458 H HN 0.275 nan 8.280 nan 0.000 0.492 459 T N -0.511 114.114 114.554 0.117 0.000 2.732 459 T HA 0.102 4.485 4.350 0.056 0.000 0.287 459 T C 1.669 176.389 174.700 0.034 0.000 0.993 459 T CA -0.323 61.801 62.100 0.041 0.000 0.966 459 T CB 0.874 69.732 68.868 -0.016 0.000 1.047 459 T HN 0.295 nan 8.240 nan 0.000 0.527 460 M N -0.751 118.860 119.600 0.020 0.000 2.394 460 M HA 0.275 4.789 4.480 0.056 0.000 0.266 460 M C 0.107 176.432 176.300 0.042 0.000 1.098 460 M CA 0.528 55.855 55.300 0.045 0.000 1.149 460 M CB -0.061 32.578 32.600 0.063 0.000 1.369 460 M HN 0.209 nan 8.290 nan 0.000 0.450 461 V N 3.364 123.275 119.914 -0.005 0.000 2.318 461 V HA 0.279 4.433 4.120 0.056 0.000 0.271 461 V C -0.214 175.869 176.094 -0.018 0.000 1.030 461 V CA -0.693 61.602 62.300 -0.009 0.000 0.844 461 V CB 1.190 32.980 31.823 -0.056 0.000 1.015 461 V HN 0.122 nan 8.190 nan 0.000 0.460 462 V N 5.217 125.149 119.914 0.029 0.000 2.406 462 V HA 0.736 4.890 4.120 0.056 0.000 0.272 462 V C 0.872 177.007 176.094 0.069 0.000 1.043 462 V CA 0.228 62.541 62.300 0.022 0.000 0.915 462 V CB 0.960 32.806 31.823 0.037 0.000 0.988 462 V HN 0.909 nan 8.190 nan 0.000 0.466 463 G N 5.645 114.462 108.800 0.029 0.000 3.042 463 G HA2 0.741 4.734 3.960 0.056 0.000 0.278 463 G HA3 0.741 4.734 3.960 0.056 0.000 0.278 463 G C -3.036 171.832 174.900 -0.053 0.000 1.371 463 G CA -1.522 43.623 45.100 0.075 0.000 1.009 463 G HN 0.512 nan 8.290 nan 0.000 0.523 464 P HA 0.159 nan 4.420 nan 0.000 0.269 464 P C 0.177 177.282 177.300 -0.326 0.000 1.215 464 P CA 0.127 62.913 63.100 -0.524 0.000 0.780 464 P CB 0.750 31.737 31.700 -1.189 0.000 0.898 465 T N 1.703 116.107 114.554 -0.249 0.000 2.916 465 T HA 0.030 4.414 4.350 0.056 0.000 0.303 465 T C 1.299 175.880 174.700 -0.199 0.000 1.025 465 T CA -0.454 61.524 62.100 -0.203 0.000 1.142 465 T CB -0.222 68.549 68.868 -0.163 0.000 0.947 465 T HN 0.267 nan 8.240 nan 0.000 0.544 466 L N 5.306 126.427 121.223 -0.171 0.000 2.056 466 L HA 0.033 4.407 4.340 0.056 0.000 0.207 466 L C 1.954 178.751 176.870 -0.122 0.000 1.078 466 L CA 1.817 56.570 54.840 -0.145 0.000 0.749 466 L CB -0.798 41.191 42.059 -0.117 0.000 0.901 466 L HN 0.690 nan 8.230 nan 0.000 0.433 467 N N -0.220 118.414 118.700 -0.109 0.000 2.550 467 N HA -0.118 4.655 4.740 0.056 0.000 0.186 467 N C 1.218 176.678 175.510 -0.084 0.000 1.110 467 N CA 0.729 53.728 53.050 -0.086 0.000 0.912 467 N CB -0.198 38.244 38.487 -0.074 0.000 0.968 467 N HN 0.643 nan 8.380 nan 0.000 0.448 468 Q N -0.920 118.818 119.800 -0.104 0.000 2.282 468 Q HA 0.219 4.593 4.340 0.056 0.000 0.206 468 Q C 0.763 176.697 176.000 -0.111 0.000 0.878 468 Q CA -0.060 55.684 55.803 -0.098 0.000 0.944 468 Q CB 0.426 29.103 28.738 -0.102 0.000 1.100 468 Q HN 0.313 nan 8.270 nan 0.000 0.509 469 C N 0.692 119.918 119.300 -0.124 0.000 2.626 469 C HA 0.160 4.654 4.460 0.056 0.000 0.266 469 C C 0.608 175.538 174.990 -0.100 0.000 1.317 469 C CA -0.530 58.406 59.018 -0.136 0.000 1.716 469 C CB -0.935 26.709 27.740 -0.159 0.000 1.819 469 C HN 0.337 nan 8.230 nan 0.000 0.578 470 L N 1.250 122.427 121.223 -0.078 0.000 2.499 470 L HA 0.246 4.620 4.340 0.056 0.000 0.273 470 L C 0.058 176.895 176.870 -0.056 0.000 1.195 470 L CA 1.212 56.015 54.840 -0.062 0.000 0.882 470 L CB -0.090 41.937 42.059 -0.054 0.000 1.133 470 L HN -0.034 nan 8.230 nan 0.000 0.483 471 V N 2.719 122.603 119.914 -0.050 0.000 3.049 471 V HA 0.482 4.635 4.120 0.056 0.000 0.309 471 V C -0.394 175.679 176.094 -0.037 0.000 1.148 471 V CA -1.134 61.150 62.300 -0.027 0.000 0.990 471 V CB 2.319 34.139 31.823 -0.004 0.000 1.039 471 V HN 0.664 nan 8.190 nan 0.000 0.430 472 K N 2.346 122.723 120.400 -0.038 0.000 2.274 472 K HA 0.598 4.951 4.320 0.056 0.000 0.262 472 K C -1.445 175.091 176.600 -0.108 0.000 0.961 472 K CA -0.549 55.657 56.287 -0.135 0.000 0.833 472 K CB 1.360 33.771 32.500 -0.149 0.000 1.102 472 K HN 0.713 nan 8.250 nan 0.000 0.436 473 Y N 0.405 120.582 120.300 -0.204 0.000 2.457 473 Y HA 0.623 5.206 4.550 0.056 0.000 0.333 473 Y C -0.458 175.288 175.900 -0.258 0.000 1.119 473 Y CA -0.708 57.161 58.100 -0.385 0.000 1.143 473 Y CB 1.344 39.411 38.460 -0.655 0.000 1.230 473 Y HN 0.419 nan 8.280 nan 0.000 0.469 474 T N 2.218 116.767 114.554 -0.009 0.000 2.724 474 T HA 0.628 5.011 4.350 0.056 0.000 0.274 474 T C -1.265 173.488 174.700 0.088 0.000 0.984 474 T CA -1.183 60.935 62.100 0.030 0.000 1.024 474 T CB 1.715 70.549 68.868 -0.057 0.000 1.320 474 T HN 0.707 nan 8.240 nan 0.000 0.555 475 R N 0.332 120.822 120.500 -0.017 0.000 2.548 475 R HA 0.400 4.774 4.340 0.056 0.000 0.280 475 R C -1.322 174.904 176.300 -0.125 0.000 1.061 475 R CA -0.631 55.378 56.100 -0.152 0.000 0.915 475 R CB 1.459 31.665 30.300 -0.158 0.000 1.210 475 R HN 0.513 nan 8.270 nan 0.000 0.442 476 K N 2.833 123.145 120.400 -0.147 0.000 2.098 476 K HA 0.306 4.660 4.320 0.056 0.000 0.257 476 K C -0.440 176.111 176.600 -0.081 0.000 0.999 476 K CA -0.611 55.626 56.287 -0.084 0.000 0.924 476 K CB 1.106 33.577 32.500 -0.049 0.000 1.028 476 K HN 0.657 nan 8.250 nan 0.000 0.466 477 K N 0.000 120.370 120.400 -0.050 0.000 2.780 477 K HA 0.000 4.353 4.320 0.056 0.000 0.191 477 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 477 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543