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 1fzb_1_F DATA FIRST_RESID 88 DATA SEQUENCE KMLEEIMKYE ASILTHDSSI RYLQEIYNSN NQKIVNLKEK VAQLEAQCQE DATA SEQUENCE PCKDTVQIHD ITGKDcQDIA NKGAKQSGLY FIKPLKANQQ FLVYcEIDGS DATA SEQUENCE GNGWTVFQKR LDGSVDFKKN WIQYKEGFGH LSPTGTTEFW LGNEKIHLIS DATA SEQUENCE TQSAIPYALR VELEDWNGRT STADYAMFKV GPEADKYRLT YAYFAGGDAG DATA SEQUENCE DAFDGFDFGD DPSDKFFTSH NGMQFSTWDN DNDKFEGNcA EQDGSGWWMN DATA SEQUENCE KcHAGHLNGV YYQGGTYSKA STPNGYDNGI IWATWKTRWY SMKKTTMKII DATA SEQUENCE PFNRLTIGEG Q 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 88 K HA 0.000 nan 4.320 nan 0.000 0.191 88 K C 0.000 176.583 176.600 -0.028 0.000 0.988 88 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 88 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 89 M N -0.132 119.456 119.600 -0.021 0.000 2.987 89 M HA 0.104 4.584 4.480 0.000 0.000 0.270 89 M C 1.309 177.595 176.300 -0.024 0.000 1.241 89 M CA 1.119 56.411 55.300 -0.014 0.000 1.051 89 M CB -0.235 32.360 32.600 -0.009 0.000 1.011 89 M HN 0.146 nan 8.290 nan 0.000 0.566 90 L N 1.144 122.354 121.223 -0.021 0.000 2.974 90 L HA -0.044 4.296 4.340 0.000 0.000 0.250 90 L C 0.787 177.631 176.870 -0.043 0.000 1.376 90 L CA 0.233 55.058 54.840 -0.025 0.000 1.170 90 L CB -0.928 41.122 42.059 -0.016 0.000 1.577 90 L HN 0.536 nan 8.230 nan 0.000 0.429 91 E N -0.972 119.190 120.200 -0.064 0.000 2.879 91 E HA -0.053 4.297 4.350 0.000 0.000 0.206 91 E C 1.335 177.845 176.600 -0.151 0.000 0.969 91 E CA -0.042 56.307 56.400 -0.084 0.000 1.496 91 E CB 0.272 29.935 29.700 -0.062 0.000 1.454 91 E HN 0.403 nan 8.360 nan 0.000 0.750 92 E N 1.547 121.649 120.200 -0.163 0.000 2.076 92 E HA -0.009 4.341 4.350 0.000 0.000 0.190 92 E C 2.035 178.372 176.600 -0.437 0.000 0.979 92 E CA 0.519 56.739 56.400 -0.300 0.000 0.807 92 E CB 0.232 29.842 29.700 -0.150 0.000 0.761 92 E HN 0.139 nan 8.360 nan 0.000 0.454 93 I N 0.764 121.235 120.570 -0.165 0.000 2.676 93 I HA -0.176 3.994 4.170 0.000 0.000 0.259 93 I C 2.334 178.416 176.117 -0.058 0.000 1.194 93 I CA 0.309 61.582 61.300 -0.045 0.000 1.473 93 I CB -0.030 37.986 38.000 0.026 0.000 1.096 93 I HN 0.276 nan 8.210 nan 0.000 0.443 94 M N 1.066 120.606 119.600 -0.101 0.000 2.254 94 M HA -0.166 4.314 4.480 0.000 0.000 0.265 94 M C 2.045 178.294 176.300 -0.084 0.000 1.066 94 M CA 1.719 56.979 55.300 -0.066 0.000 1.123 94 M CB -0.486 32.076 32.600 -0.063 0.000 1.388 94 M HN -0.046 nan 8.290 nan 0.000 0.425 95 K N -1.525 118.750 120.400 -0.208 0.000 2.432 95 K HA -0.122 4.198 4.320 0.000 0.000 0.196 95 K C 0.370 176.935 176.600 -0.058 0.000 1.038 95 K CA 0.934 57.086 56.287 -0.226 0.000 0.986 95 K CB 0.138 32.381 32.500 -0.428 0.000 0.782 95 K HN 0.345 nan 8.250 nan 0.000 0.485 96 Y N 0.204 120.517 120.300 0.021 0.000 2.467 96 Y HA 0.090 4.640 4.550 0.000 0.000 0.259 96 Y C 1.473 177.387 175.900 0.024 0.000 1.084 96 Y CA -0.129 57.987 58.100 0.027 0.000 1.275 96 Y CB 0.096 38.567 38.460 0.019 0.000 1.208 96 Y HN 0.218 nan 8.280 nan 0.000 0.511 97 E N 0.032 120.323 120.200 0.153 0.000 2.478 97 E HA 0.121 4.471 4.350 0.000 0.000 0.198 97 E C 1.340 177.984 176.600 0.073 0.000 1.046 97 E CA 1.005 57.461 56.400 0.093 0.000 0.870 97 E CB 0.075 29.809 29.700 0.058 0.000 0.818 97 E HN 0.228 nan 8.360 nan 0.000 0.527 98 A N 0.604 123.473 122.820 0.081 0.000 2.498 98 A HA 0.184 4.504 4.320 0.000 0.000 0.238 98 A C 1.740 179.371 177.584 0.078 0.000 1.225 98 A CA 0.085 52.158 52.037 0.061 0.000 0.978 98 A CB 0.347 19.369 19.000 0.037 0.000 1.142 98 A HN 0.159 nan 8.150 nan 0.000 0.552 99 S N 0.336 116.114 115.700 0.130 0.000 2.607 99 S HA 0.002 4.473 4.470 0.000 0.000 0.224 99 S C 1.524 176.244 174.600 0.200 0.000 0.969 99 S CA 0.988 59.291 58.200 0.171 0.000 0.927 99 S CB -0.754 62.615 63.200 0.282 0.000 0.772 99 S HN 0.702 nan 8.310 nan 0.000 0.533 100 I N -2.164 118.486 120.570 0.132 0.000 3.603 100 I HA 0.264 4.434 4.170 0.000 0.000 0.297 100 I C 1.005 177.176 176.117 0.090 0.000 1.269 100 I CA 0.618 61.983 61.300 0.109 0.000 1.361 100 I CB 0.029 38.067 38.000 0.062 0.000 1.063 100 I HN 0.142 nan 8.210 nan 0.000 0.448 101 L N 0.459 121.723 121.223 0.068 0.000 2.585 101 L HA 0.217 4.557 4.340 0.000 0.000 0.226 101 L C 2.020 178.897 176.870 0.013 0.000 1.113 101 L CA 0.786 55.648 54.840 0.038 0.000 0.876 101 L CB -1.433 40.641 42.059 0.025 0.000 1.072 101 L HN 0.266 nan 8.230 nan 0.000 0.468 102 T N -1.372 113.184 114.554 0.002 0.000 2.770 102 T HA -0.102 4.248 4.350 0.000 0.000 0.258 102 T C 1.678 176.272 174.700 -0.177 0.000 1.039 102 T CA 1.274 63.305 62.100 -0.114 0.000 1.143 102 T CB -0.102 68.654 68.868 -0.187 0.000 0.866 102 T HN 0.352 nan 8.240 nan 0.000 0.428 103 H N 0.328 119.401 119.070 0.005 0.000 2.548 103 H HA 0.155 4.711 4.556 0.000 0.000 0.268 103 H C 1.735 177.069 175.328 0.011 0.000 0.975 103 H CA 0.517 56.567 56.048 0.004 0.000 1.195 103 H CB -0.053 29.710 29.762 0.002 0.000 1.397 103 H HN 0.215 nan 8.280 nan 0.000 0.572 104 D N -0.020 120.443 120.400 0.104 0.000 2.351 104 D HA -0.078 4.562 4.640 0.000 0.000 0.216 104 D C 0.924 177.261 176.300 0.061 0.000 0.968 104 D CA 0.610 54.654 54.000 0.073 0.000 0.899 104 D CB -0.007 40.824 40.800 0.052 0.000 0.907 104 D HN 0.120 nan 8.370 nan 0.000 0.514 105 S N -0.809 114.910 115.700 0.031 0.000 2.859 105 S HA 0.137 4.607 4.470 0.000 0.000 0.245 105 S C 0.415 175.041 174.600 0.043 0.000 1.008 105 S CA -0.086 58.117 58.200 0.005 0.000 1.089 105 S CB 0.186 63.341 63.200 -0.076 0.000 0.798 105 S HN 0.055 nan 8.310 nan 0.000 0.477 106 S N -0.033 115.747 115.700 0.133 0.000 3.093 106 S HA 0.348 4.818 4.470 0.000 0.000 0.251 106 S C 0.305 175.007 174.600 0.169 0.000 0.905 106 S CA -0.266 58.071 58.200 0.228 0.000 1.124 106 S CB 0.217 63.520 63.200 0.173 0.000 1.124 106 S HN 0.288 nan 8.310 nan 0.000 0.574 107 I N 0.520 121.171 120.570 0.135 0.000 3.878 107 I HA 0.274 4.444 4.170 0.000 0.000 0.273 107 I C 1.866 178.025 176.117 0.070 0.000 1.165 107 I CA 0.514 61.859 61.300 0.075 0.000 1.360 107 I CB -0.011 38.020 38.000 0.051 0.000 1.539 107 I HN -0.060 nan 8.210 nan 0.000 0.447 108 R N -0.227 120.327 120.500 0.090 0.000 2.115 108 R HA -0.086 4.254 4.340 0.000 0.000 0.226 108 R C 2.086 178.456 176.300 0.117 0.000 1.100 108 R CA 1.204 57.353 56.100 0.082 0.000 0.980 108 R CB -0.869 29.478 30.300 0.078 0.000 0.875 108 R HN 0.378 nan 8.270 nan 0.000 0.445 109 Y N 0.662 120.974 120.300 0.020 0.000 2.242 109 Y HA 0.039 4.590 4.550 0.000 0.000 0.291 109 Y C 0.965 176.884 175.900 0.031 0.000 1.137 109 Y CA 1.162 59.275 58.100 0.023 0.000 1.181 109 Y CB 0.123 38.595 38.460 0.019 0.000 0.989 109 Y HN -0.072 nan 8.280 nan 0.000 0.527 110 L N 1.124 122.326 121.223 -0.035 0.000 2.805 110 L HA 0.125 4.465 4.340 0.000 0.000 0.237 110 L C 1.127 177.968 176.870 -0.049 0.000 1.252 110 L CA 0.524 55.295 54.840 -0.115 0.000 1.064 110 L CB -0.196 41.854 42.059 -0.014 0.000 1.361 110 L HN 0.351 nan 8.230 nan 0.000 0.474 111 Q N -1.029 118.753 119.800 -0.030 0.000 2.089 111 Q HA 0.040 4.380 4.340 0.000 0.000 0.227 111 Q C 1.246 177.272 176.000 0.042 0.000 0.774 111 Q CA -0.005 55.815 55.803 0.028 0.000 0.960 111 Q CB 0.792 29.539 28.738 0.015 0.000 1.179 111 Q HN 0.461 nan 8.270 nan 0.000 0.460 112 E N 0.371 120.556 120.200 -0.026 0.000 2.086 112 E HA -0.050 4.300 4.350 0.000 0.000 0.190 112 E C 1.649 178.219 176.600 -0.049 0.000 0.975 112 E CA 0.930 57.311 56.400 -0.032 0.000 0.813 112 E CB 0.304 29.969 29.700 -0.059 0.000 0.768 112 E HN 0.357 nan 8.360 nan 0.000 0.457 113 I N 0.456 120.965 120.570 -0.102 0.000 2.163 113 I HA -0.268 3.902 4.170 0.000 0.000 0.240 113 I C 2.468 178.577 176.117 -0.013 0.000 1.081 113 I CA 1.163 62.412 61.300 -0.085 0.000 1.353 113 I CB -0.315 37.605 38.000 -0.134 0.000 1.054 113 I HN 0.141 nan 8.210 nan 0.000 0.407 114 Y N 2.287 122.538 120.300 -0.082 0.000 2.207 114 Y HA -0.285 4.265 4.550 0.000 0.000 0.287 114 Y C 2.130 178.006 175.900 -0.040 0.000 1.156 114 Y CA 1.918 59.986 58.100 -0.053 0.000 1.182 114 Y CB -0.293 38.141 38.460 -0.044 0.000 0.979 114 Y HN 0.197 nan 8.280 nan 0.000 0.521 115 N N -0.684 118.051 118.700 0.058 0.000 2.409 115 N HA -0.096 4.644 4.740 0.000 0.000 0.179 115 N C 1.963 177.429 175.510 -0.073 0.000 1.032 115 N CA 1.190 54.234 53.050 -0.011 0.000 0.898 115 N CB -0.191 38.330 38.487 0.057 0.000 0.971 115 N HN 0.521 nan 8.380 nan 0.000 0.441 116 S N -0.282 115.378 115.700 -0.068 0.000 2.371 116 S HA 0.073 4.543 4.470 0.000 0.000 0.219 116 S C 1.642 176.187 174.600 -0.091 0.000 1.040 116 S CA 0.415 58.576 58.200 -0.066 0.000 0.958 116 S CB -0.518 62.654 63.200 -0.048 0.000 0.860 116 S HN 0.215 nan 8.310 nan 0.000 0.487 117 N N 2.263 120.899 118.700 -0.107 0.000 2.061 117 N HA -0.193 4.547 4.740 0.000 0.000 0.193 117 N C 1.865 177.283 175.510 -0.154 0.000 1.030 117 N CA 1.531 54.514 53.050 -0.112 0.000 0.856 117 N CB -0.431 37.994 38.487 -0.103 0.000 1.023 117 N HN 0.592 nan 8.380 nan 0.000 0.424 118 N N 0.898 119.444 118.700 -0.256 0.000 2.037 118 N HA -0.270 4.470 4.740 0.000 0.000 0.196 118 N C 1.878 177.288 175.510 -0.166 0.000 1.034 118 N CA 1.359 54.236 53.050 -0.288 0.000 0.861 118 N CB -0.009 38.193 38.487 -0.476 0.000 1.039 118 N HN 0.130 nan 8.380 nan 0.000 0.427 119 Q N 0.814 120.535 119.800 -0.133 0.000 2.096 119 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 119 Q C 1.614 177.575 176.000 -0.066 0.000 0.982 119 Q CA 1.555 57.309 55.803 -0.083 0.000 0.850 119 Q CB -0.018 28.683 28.738 -0.062 0.000 0.901 119 Q HN 0.244 nan 8.270 nan 0.000 0.422 120 K N 0.033 120.393 120.400 -0.066 0.000 2.020 120 K HA -0.190 4.130 4.320 0.000 0.000 0.212 120 K C 2.114 178.685 176.600 -0.048 0.000 1.050 120 K CA 1.469 57.726 56.287 -0.051 0.000 0.929 120 K CB -0.700 31.770 32.500 -0.050 0.000 0.714 120 K HN 0.247 nan 8.250 nan 0.000 0.443 121 I N 1.055 121.589 120.570 -0.059 0.000 2.127 121 I HA -0.253 3.917 4.170 0.000 0.000 0.241 121 I C 2.426 178.516 176.117 -0.046 0.000 1.075 121 I CA 0.946 62.215 61.300 -0.052 0.000 1.334 121 I CB -0.587 37.375 38.000 -0.064 0.000 1.040 121 I HN -0.142 nan 8.210 nan 0.000 0.405 122 V N 0.983 120.865 119.914 -0.052 0.000 2.277 122 V HA -0.377 3.743 4.120 0.000 0.000 0.253 122 V C 2.349 178.424 176.094 -0.031 0.000 1.067 122 V CA 2.410 64.685 62.300 -0.041 0.000 1.047 122 V CB -0.898 30.899 31.823 -0.044 0.000 0.649 122 V HN 0.528 nan 8.190 nan 0.000 0.447 123 N N -0.497 118.185 118.700 -0.031 0.000 2.290 123 N HA -0.062 4.678 4.740 0.000 0.000 0.179 123 N C 1.651 177.148 175.510 -0.022 0.000 1.016 123 N CA 0.912 53.948 53.050 -0.024 0.000 0.871 123 N CB -0.196 38.277 38.487 -0.023 0.000 0.987 123 N HN 0.365 nan 8.380 nan 0.000 0.431 124 L N 1.959 123.167 121.223 -0.025 0.000 2.012 124 L HA -0.139 4.201 4.340 0.000 0.000 0.210 124 L C 1.930 178.788 176.870 -0.019 0.000 1.073 124 L CA 1.810 56.637 54.840 -0.022 0.000 0.748 124 L CB -0.643 41.401 42.059 -0.025 0.000 0.891 124 L HN 0.055 nan 8.230 nan 0.000 0.431 125 K N -0.494 119.893 120.400 -0.021 0.000 2.044 125 K HA -0.221 4.099 4.320 0.000 0.000 0.210 125 K C 1.965 178.556 176.600 -0.015 0.000 1.049 125 K CA 2.022 58.299 56.287 -0.018 0.000 0.927 125 K CB -0.312 32.176 32.500 -0.020 0.000 0.713 125 K HN 0.462 nan 8.250 nan 0.000 0.443 126 E N 0.769 120.960 120.200 -0.016 0.000 2.118 126 E HA -0.218 4.132 4.350 0.000 0.000 0.195 126 E C 2.043 178.637 176.600 -0.011 0.000 0.992 126 E CA 1.114 57.506 56.400 -0.013 0.000 0.804 126 E CB 0.022 29.714 29.700 -0.013 0.000 0.741 126 E HN 0.232 nan 8.360 nan 0.000 0.458 127 K N 0.860 121.253 120.400 -0.012 0.000 1.985 127 K HA -0.146 4.174 4.320 0.000 0.000 0.210 127 K C 2.297 178.892 176.600 -0.010 0.000 1.047 127 K CA 1.573 57.853 56.287 -0.011 0.000 0.932 127 K CB -0.164 32.329 32.500 -0.012 0.000 0.716 127 K HN 0.138 nan 8.250 nan 0.000 0.439 128 V N -0.875 119.033 119.914 -0.010 0.000 2.828 128 V HA -0.117 4.003 4.120 0.000 0.000 0.260 128 V C 1.983 178.072 176.094 -0.008 0.000 1.101 128 V CA 1.786 64.080 62.300 -0.009 0.000 1.123 128 V CB -0.819 30.998 31.823 -0.010 0.000 0.704 128 V HN 0.355 nan 8.190 nan 0.000 0.493 129 A N -0.022 122.793 122.820 -0.009 0.000 1.930 129 A HA -0.160 4.160 4.320 0.000 0.000 0.217 129 A C 2.207 179.787 177.584 -0.007 0.000 1.175 129 A CA 1.714 53.746 52.037 -0.008 0.000 0.627 129 A CB -0.491 18.504 19.000 -0.008 0.000 0.815 129 A HN 0.660 nan 8.150 nan 0.000 0.443 130 Q N -1.080 118.716 119.800 -0.007 0.000 2.167 130 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 130 Q C 2.037 178.034 176.000 -0.006 0.000 0.970 130 Q CA 1.255 57.054 55.803 -0.006 0.000 0.855 130 Q CB -0.276 28.458 28.738 -0.006 0.000 0.911 130 Q HN 0.589 nan 8.270 nan 0.000 0.438 131 L N 1.134 122.353 121.223 -0.006 0.000 2.027 131 L HA -0.163 4.177 4.340 0.000 0.000 0.206 131 L C 2.196 179.062 176.870 -0.005 0.000 1.074 131 L CA 1.832 56.669 54.840 -0.006 0.000 0.745 131 L CB -0.388 41.667 42.059 -0.006 0.000 0.898 131 L HN 0.160 nan 8.230 nan 0.000 0.433 132 E N -0.569 119.628 120.200 -0.005 0.000 2.097 132 E HA -0.288 4.062 4.350 0.000 0.000 0.196 132 E C 2.053 178.650 176.600 -0.005 0.000 1.000 132 E CA 1.252 57.649 56.400 -0.005 0.000 0.804 132 E CB -0.152 29.545 29.700 -0.005 0.000 0.740 132 E HN 0.652 nan 8.360 nan 0.000 0.454 133 A N 0.665 123.482 122.820 -0.005 0.000 1.883 133 A HA -0.260 4.060 4.320 0.000 0.000 0.217 133 A C 2.091 179.673 177.584 -0.004 0.000 1.186 133 A CA 1.727 53.762 52.037 -0.004 0.000 0.624 133 A CB -0.624 18.373 19.000 -0.004 0.000 0.822 133 A HN 0.203 nan 8.150 nan 0.000 0.444 134 Q N -0.193 119.604 119.800 -0.004 0.000 2.112 134 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 134 Q C 1.047 177.044 176.000 -0.004 0.000 0.987 134 Q CA 1.533 57.334 55.803 -0.004 0.000 0.858 134 Q CB -0.731 28.004 28.738 -0.004 0.000 0.905 134 Q HN 0.811 nan 8.270 nan 0.000 0.420 135 C N -0.008 119.290 119.300 -0.004 0.000 2.184 135 C HA 0.561 5.021 4.460 0.000 0.000 0.328 135 C C 0.572 175.560 174.990 -0.004 0.000 1.081 135 C CA -0.928 58.088 59.018 -0.004 0.000 1.533 135 C CB 0.287 28.024 27.740 -0.004 0.000 1.905 135 C HN 0.275 nan 8.230 nan 0.000 0.439 136 Q N -0.012 119.785 119.800 -0.004 0.000 2.330 136 Q HA 0.156 4.496 4.340 0.000 0.000 0.254 136 Q C 0.305 176.303 176.000 -0.004 0.000 0.777 136 Q CA 0.267 56.068 55.803 -0.004 0.000 0.972 136 Q CB 0.289 29.025 28.738 -0.003 0.000 1.236 136 Q HN 0.751 nan 8.270 nan 0.000 0.508 137 E N 3.332 123.529 120.200 -0.004 0.000 2.383 137 E HA 0.204 4.554 4.350 0.000 0.000 0.264 137 E C -1.856 174.742 176.600 -0.005 0.000 1.050 137 E CA -0.965 55.432 56.400 -0.004 0.000 0.896 137 E CB 0.599 30.297 29.700 -0.004 0.000 0.982 137 E HN 0.141 nan 8.360 nan 0.000 0.424 138 P HA 0.244 nan 4.420 nan 0.000 0.283 138 P C -0.226 177.070 177.300 -0.007 0.000 1.278 138 P CA -0.569 62.527 63.100 -0.006 0.000 0.834 138 P CB 0.706 32.403 31.700 -0.005 0.000 1.150 139 C N 0.333 119.628 119.300 -0.008 0.000 2.775 139 C HA 0.068 4.528 4.460 0.000 0.000 0.391 139 C C 1.164 176.147 174.990 -0.011 0.000 1.295 139 C CA -0.106 58.906 59.018 -0.010 0.000 2.119 139 C CB -0.934 26.800 27.740 -0.011 0.000 2.705 139 C HN 0.431 nan 8.230 nan 0.000 0.710 140 K N 1.715 122.108 120.400 -0.012 0.000 2.276 140 K HA 0.142 4.462 4.320 0.000 0.000 0.285 140 K C -0.454 176.136 176.600 -0.018 0.000 1.062 140 K CA -0.006 56.273 56.287 -0.013 0.000 0.918 140 K CB 0.551 33.044 32.500 -0.012 0.000 1.055 140 K HN 0.601 nan 8.250 nan 0.000 0.477 141 D N 2.354 122.742 120.400 -0.020 0.000 2.347 141 D HA -0.006 4.634 4.640 0.000 0.000 0.235 141 D C 1.188 177.469 176.300 -0.032 0.000 1.149 141 D CA -0.187 53.797 54.000 -0.026 0.000 0.850 141 D CB 1.227 42.011 40.800 -0.027 0.000 1.061 141 D HN 0.601 nan 8.370 nan 0.000 0.487 142 T N 0.167 114.701 114.554 -0.033 0.000 2.946 142 T HA -0.129 4.221 4.350 0.000 0.000 0.271 142 T C 1.178 175.849 174.700 -0.049 0.000 1.104 142 T CA 0.725 62.804 62.100 -0.035 0.000 1.114 142 T CB -0.504 68.345 68.868 -0.032 0.000 0.867 142 T HN 0.227 nan 8.240 nan 0.000 0.513 143 V N 0.039 119.919 119.914 -0.057 0.000 2.408 143 V HA 0.630 4.750 4.120 0.000 0.000 0.267 143 V C -0.516 175.522 176.094 -0.094 0.000 1.047 143 V CA -0.891 61.362 62.300 -0.078 0.000 0.937 143 V CB 0.608 32.385 31.823 -0.077 0.000 0.999 143 V HN 0.264 nan 8.190 nan 0.000 0.472 144 Q N 4.441 124.159 119.800 -0.136 0.000 2.351 144 Q HA 0.766 5.107 4.340 0.000 0.000 0.273 144 Q C -0.814 175.008 176.000 -0.296 0.000 1.077 144 Q CA -0.508 55.194 55.803 -0.168 0.000 0.843 144 Q CB 2.462 31.109 28.738 -0.151 0.000 1.367 144 Q HN 0.915 nan 8.270 nan 0.000 0.449 145 I N 0.800 121.206 120.570 -0.274 0.000 2.693 145 I HA 0.374 4.544 4.170 0.000 0.000 0.303 145 I C -0.656 175.255 176.117 -0.344 0.000 1.025 145 I CA -0.874 60.215 61.300 -0.351 0.000 1.086 145 I CB 1.815 39.723 38.000 -0.153 0.000 1.268 145 I HN 0.620 nan 8.210 nan 0.000 0.440 146 H N 1.942 120.857 119.070 -0.258 0.000 2.473 146 H HA 0.107 4.663 4.556 0.000 0.000 0.327 146 H C -0.109 175.230 175.328 0.019 0.000 1.105 146 H CA -0.703 55.236 56.048 -0.181 0.000 1.280 146 H CB 1.157 30.666 29.762 -0.421 0.000 1.450 146 H HN 0.584 nan 8.280 nan 0.000 0.492 147 D N 2.066 122.585 120.400 0.198 0.000 2.378 147 D HA -0.062 4.578 4.640 0.000 0.000 0.222 147 D C 0.157 176.558 176.300 0.169 0.000 0.980 147 D CA 0.353 54.445 54.000 0.154 0.000 0.907 147 D CB -0.158 40.701 40.800 0.099 0.000 0.899 147 D HN 0.384 nan 8.370 nan 0.000 0.527 148 I N 0.466 121.182 120.570 0.244 0.000 2.337 148 I HA 0.245 4.415 4.170 0.000 0.000 0.291 148 I C 0.089 176.337 176.117 0.219 0.000 1.046 148 I CA -0.545 60.876 61.300 0.202 0.000 1.324 148 I CB 1.032 39.136 38.000 0.173 0.000 1.409 148 I HN -0.268 nan 8.210 nan 0.000 0.494 149 T N 4.232 118.856 114.554 0.116 0.000 2.936 149 T HA 0.830 5.180 4.350 0.000 0.000 0.282 149 T C 0.293 174.999 174.700 0.010 0.000 1.003 149 T CA -0.601 61.549 62.100 0.084 0.000 1.005 149 T CB 1.970 70.869 68.868 0.051 0.000 1.097 149 T HN 0.957 nan 8.240 nan 0.000 0.532 150 G N 0.077 108.866 108.800 -0.018 0.000 2.506 150 G HA2 0.388 4.348 3.960 0.000 0.000 0.292 150 G HA3 0.388 4.348 3.960 0.000 0.000 0.292 150 G C -0.137 174.734 174.900 -0.048 0.000 1.425 150 G CA -0.737 44.338 45.100 -0.042 0.000 0.788 150 G HN 0.385 nan 8.290 nan 0.000 0.490 151 K N -0.003 120.378 120.400 -0.031 0.000 2.288 151 K HA 0.119 4.439 4.320 0.000 0.000 0.201 151 K C 0.428 177.034 176.600 0.010 0.000 1.048 151 K CA 1.525 57.804 56.287 -0.013 0.000 0.956 151 K CB -0.028 32.484 32.500 0.019 0.000 0.746 151 K HN 0.809 nan 8.250 nan 0.000 0.461 152 D N -2.652 117.753 120.400 0.007 0.000 2.807 152 D HA -0.007 4.633 4.640 0.000 0.000 0.279 152 D C 0.574 176.860 176.300 -0.024 0.000 1.247 152 D CA -0.592 53.428 54.000 0.034 0.000 0.749 152 D CB 0.195 41.078 40.800 0.140 0.000 1.264 152 D HN -0.147 nan 8.370 nan 0.000 0.421 153 c N -0.290 118.295 118.600 -0.026 0.000 2.403 153 c HA -0.160 4.410 4.570 0.000 0.000 0.277 153 c C 2.470 176.482 174.090 -0.129 0.000 1.248 153 c CA 1.545 57.805 56.329 -0.115 0.000 1.762 153 c CB -1.157 41.319 42.510 -0.056 0.000 2.014 153 c HN 0.657 nan 8.230 nan 0.000 0.486 154 Q N 1.557 121.314 119.800 -0.072 0.000 2.046 154 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 154 Q C 1.714 177.653 176.000 -0.102 0.000 0.975 154 Q CA 2.154 57.893 55.803 -0.106 0.000 0.836 154 Q CB -0.663 28.010 28.738 -0.108 0.000 0.896 154 Q HN 0.645 nan 8.270 nan 0.000 0.428 155 D N -0.494 119.863 120.400 -0.073 0.000 2.123 155 D HA -0.161 4.479 4.640 0.000 0.000 0.196 155 D C 1.741 177.982 176.300 -0.099 0.000 0.992 155 D CA 1.430 55.387 54.000 -0.071 0.000 0.833 155 D CB -0.191 40.583 40.800 -0.043 0.000 0.954 155 D HN 0.427 nan 8.370 nan 0.000 0.455 156 I N 0.238 120.722 120.570 -0.143 0.000 2.252 156 I HA -0.224 3.946 4.170 0.000 0.000 0.245 156 I C 2.439 178.437 176.117 -0.199 0.000 1.102 156 I CA 0.952 62.127 61.300 -0.209 0.000 1.385 156 I CB -0.376 37.383 38.000 -0.401 0.000 1.064 156 I HN 0.044 nan 8.210 nan 0.000 0.414 157 A N 1.122 123.829 122.820 -0.188 0.000 1.978 157 A HA -0.217 4.103 4.320 0.000 0.000 0.220 157 A C 2.000 179.521 177.584 -0.106 0.000 1.170 157 A CA 1.859 53.809 52.037 -0.146 0.000 0.636 157 A CB -0.590 18.331 19.000 -0.131 0.000 0.810 157 A HN 0.439 nan 8.150 nan 0.000 0.448 158 N N 0.191 118.832 118.700 -0.098 0.000 2.135 158 N HA -0.097 4.643 4.740 0.000 0.000 0.186 158 N C 1.438 176.909 175.510 -0.065 0.000 1.027 158 N CA 1.207 54.211 53.050 -0.076 0.000 0.849 158 N CB -0.353 38.091 38.487 -0.071 0.000 1.002 158 N HN 0.307 nan 8.380 nan 0.000 0.425 159 K N 0.108 120.468 120.400 -0.067 0.000 2.173 159 K HA -0.099 4.221 4.320 0.000 0.000 0.207 159 K C 1.137 177.710 176.600 -0.045 0.000 1.046 159 K CA 1.320 57.576 56.287 -0.051 0.000 0.929 159 K CB -0.431 32.038 32.500 -0.050 0.000 0.720 159 K HN 0.461 nan 8.250 nan 0.000 0.453 160 G N -0.642 108.125 108.800 -0.056 0.000 2.240 160 G HA2 -0.028 3.932 3.960 0.000 0.000 0.181 160 G HA3 -0.028 3.932 3.960 0.000 0.000 0.181 160 G C -0.055 174.815 174.900 -0.050 0.000 1.028 160 G CA -0.118 44.955 45.100 -0.046 0.000 0.760 160 G HN 0.471 nan 8.290 nan 0.000 0.508 161 A N 0.824 123.601 122.820 -0.072 0.000 2.440 161 A HA 0.638 4.958 4.320 0.000 0.000 0.251 161 A C 1.368 178.922 177.584 -0.051 0.000 1.089 161 A CA 0.821 52.818 52.037 -0.067 0.000 0.779 161 A CB 0.594 19.505 19.000 -0.149 0.000 1.022 161 A HN 0.682 nan 8.150 nan 0.000 0.492 162 K N 1.608 121.989 120.400 -0.032 0.000 2.399 162 K HA 0.145 4.465 4.320 0.000 0.000 0.196 162 K C 0.282 176.888 176.600 0.009 0.000 1.103 162 K CA 0.473 56.750 56.287 -0.017 0.000 0.986 162 K CB 0.123 32.611 32.500 -0.019 0.000 0.952 162 K HN 0.650 nan 8.250 nan 0.000 0.541 163 Q N 0.902 120.719 119.800 0.029 0.000 2.345 163 Q HA 0.373 4.713 4.340 0.000 0.000 0.268 163 Q C -1.173 174.912 176.000 0.142 0.000 1.054 163 Q CA -0.442 55.405 55.803 0.073 0.000 0.835 163 Q CB 2.228 31.006 28.738 0.068 0.000 1.339 163 Q HN 0.093 nan 8.270 nan 0.000 0.447 164 S N 1.406 117.165 115.700 0.098 0.000 2.465 164 S HA 0.606 5.076 4.470 0.000 0.000 0.280 164 S C -0.201 174.436 174.600 0.062 0.000 1.232 164 S CA 0.193 58.400 58.200 0.012 0.000 1.066 164 S CB 0.374 63.578 63.200 0.007 0.000 0.929 164 S HN 0.708 nan 8.310 nan 0.000 0.494 165 G N 1.936 110.751 108.800 0.025 0.000 2.606 165 G HA2 0.499 4.459 3.960 0.000 0.000 0.300 165 G HA3 0.499 4.459 3.960 0.000 0.000 0.300 165 G C -1.389 173.473 174.900 -0.063 0.000 1.360 165 G CA -1.013 44.105 45.100 0.030 0.000 0.783 165 G HN 0.561 nan 8.290 nan 0.000 0.484 166 L N 0.066 121.187 121.223 -0.169 0.000 2.397 166 L HA 0.556 4.896 4.340 0.000 0.000 0.271 166 L C -0.787 175.843 176.870 -0.400 0.000 1.148 166 L CA -0.277 54.466 54.840 -0.161 0.000 0.825 166 L CB 0.599 42.535 42.059 -0.204 0.000 1.117 166 L HN 0.519 nan 8.230 nan 0.000 0.456 167 Y N 0.877 121.100 120.300 -0.128 0.000 2.597 167 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 167 Y C -0.659 175.124 175.900 -0.195 0.000 1.097 167 Y CA -0.666 57.381 58.100 -0.088 0.000 1.037 167 Y CB 1.793 40.252 38.460 -0.002 0.000 1.305 167 Y HN 0.197 nan 8.280 nan 0.000 0.463 168 F N 3.708 123.746 119.950 0.146 0.000 2.410 168 F HA 0.602 5.129 4.527 0.000 0.000 0.349 168 F C 0.125 175.884 175.800 -0.068 0.000 1.117 168 F CA -0.955 57.050 58.000 0.008 0.000 1.104 168 F CB 0.879 39.871 39.000 -0.014 0.000 1.122 168 F HN 0.268 nan 8.300 nan 0.000 0.483 169 I N 0.911 121.452 120.570 -0.049 0.000 2.785 169 I HA 0.623 4.793 4.170 0.000 0.000 0.302 169 I C -1.304 174.514 176.117 -0.498 0.000 1.069 169 I CA -0.984 60.192 61.300 -0.206 0.000 1.045 169 I CB 2.455 40.349 38.000 -0.177 0.000 1.236 169 I HN 0.488 nan 8.210 nan 0.000 0.429 170 K N 5.447 125.652 120.400 -0.325 0.000 2.690 170 K HA 0.544 4.864 4.320 0.000 0.000 0.243 170 K C -2.859 173.647 176.600 -0.158 0.000 0.982 170 K CA -1.488 54.613 56.287 -0.310 0.000 0.955 170 K CB 1.875 34.273 32.500 -0.171 0.000 1.185 170 K HN 0.391 nan 8.250 nan 0.000 0.467 171 P HA 0.011 nan 4.420 nan 0.000 0.269 171 P C 0.976 178.275 177.300 -0.003 0.000 1.215 171 P CA -0.234 62.861 63.100 -0.008 0.000 0.780 171 P CB 0.722 32.458 31.700 0.060 0.000 0.898 172 L N 1.452 122.681 121.223 0.010 0.000 1.991 172 L HA -0.275 4.065 4.340 0.000 0.000 0.221 172 L C 2.178 179.052 176.870 0.007 0.000 1.079 172 L CA 1.983 56.827 54.840 0.008 0.000 0.778 172 L CB -0.702 41.368 42.059 0.017 0.000 0.893 172 L HN 0.495 nan 8.230 nan 0.000 0.437 173 K N 0.234 120.638 120.400 0.006 0.000 2.486 173 K HA 0.064 4.384 4.320 0.000 0.000 0.194 173 K C 0.757 177.367 176.600 0.016 0.000 1.033 173 K CA 0.236 56.526 56.287 0.005 0.000 1.004 173 K CB 0.127 32.620 32.500 -0.012 0.000 0.798 173 K HN 0.281 nan 8.250 nan 0.000 0.495 174 A N 1.780 124.617 122.820 0.029 0.000 2.445 174 A HA 0.033 4.353 4.320 0.000 0.000 0.242 174 A C 0.634 178.245 177.584 0.044 0.000 1.075 174 A CA -0.229 51.846 52.037 0.063 0.000 0.777 174 A CB 0.177 19.242 19.000 0.109 0.000 1.013 174 A HN 0.567 nan 8.150 nan 0.000 0.493 175 N N 0.686 119.423 118.700 0.061 0.000 2.436 175 N HA -0.034 4.706 4.740 0.000 0.000 0.178 175 N C 0.201 175.733 175.510 0.038 0.000 1.026 175 N CA 0.356 53.431 53.050 0.041 0.000 0.880 175 N CB 0.045 38.558 38.487 0.043 0.000 1.061 175 N HN 0.809 nan 8.380 nan 0.000 0.434 176 Q N 1.898 121.743 119.800 0.075 0.000 2.333 176 Q HA 0.198 4.538 4.340 0.000 0.000 0.267 176 Q C -0.488 175.577 176.000 0.108 0.000 1.012 176 Q CA -0.739 55.108 55.803 0.074 0.000 0.824 176 Q CB 2.054 30.847 28.738 0.091 0.000 1.290 176 Q HN 0.351 nan 8.270 nan 0.000 0.449 177 Q N 2.205 122.007 119.800 0.003 0.000 2.584 177 Q HA 0.479 4.819 4.340 0.000 0.000 0.218 177 Q C -0.921 175.159 176.000 0.134 0.000 1.079 177 Q CA -0.168 55.572 55.803 -0.106 0.000 1.008 177 Q CB 0.236 28.905 28.738 -0.115 0.000 1.267 177 Q HN 0.590 nan 8.270 nan 0.000 0.586 178 F N -2.871 117.268 119.950 0.315 0.000 2.719 178 F HA 0.497 5.024 4.527 0.000 0.000 0.309 178 F C -1.857 173.986 175.800 0.072 0.000 1.138 178 F CA -1.631 56.526 58.000 0.262 0.000 0.943 178 F CB 0.517 39.569 39.000 0.088 0.000 1.304 178 F HN 0.507 nan 8.300 nan 0.000 0.445 179 L N 3.270 124.509 121.223 0.027 0.000 2.371 179 L HA 0.815 5.155 4.340 0.000 0.000 0.272 179 L C -0.349 176.510 176.870 -0.019 0.000 1.124 179 L CA -0.332 54.309 54.840 -0.331 0.000 0.816 179 L CB 1.365 43.110 42.059 -0.524 0.000 1.129 179 L HN 0.892 nan 8.230 nan 0.000 0.448 180 V N 2.019 121.922 119.914 -0.019 0.000 3.206 180 V HA 0.505 4.625 4.120 0.000 0.000 0.305 180 V C -1.602 174.549 176.094 0.096 0.000 1.257 180 V CA -1.017 61.321 62.300 0.064 0.000 1.057 180 V CB 1.530 33.457 31.823 0.173 0.000 1.075 180 V HN 0.666 nan 8.190 nan 0.000 0.443 181 Y N 1.461 121.762 120.300 0.002 0.000 2.353 181 Y HA 0.742 5.292 4.550 0.000 0.000 0.340 181 Y C -0.104 175.894 175.900 0.162 0.000 0.972 181 Y CA -0.899 57.236 58.100 0.057 0.000 1.157 181 Y CB 0.918 39.386 38.460 0.013 0.000 1.157 181 Y HN 0.976 nan 8.280 nan 0.000 0.495 182 c N 5.768 124.208 118.600 -0.267 0.000 2.341 182 c HA 0.367 4.937 4.570 0.000 0.000 0.338 182 c C -0.036 173.810 174.090 -0.407 0.000 1.257 182 c CA -0.816 55.395 56.329 -0.197 0.000 1.883 182 c CB 0.495 42.926 42.510 -0.131 0.000 2.334 182 c HN 0.841 nan 8.230 nan 0.000 0.524 183 E N 2.872 122.991 120.200 -0.136 0.000 2.073 183 E HA 0.542 4.892 4.350 0.000 0.000 0.269 183 E C -1.212 175.452 176.600 0.107 0.000 0.917 183 E CA -0.207 56.177 56.400 -0.026 0.000 0.757 183 E CB 0.508 30.264 29.700 0.094 0.000 1.111 183 E HN 0.634 nan 8.360 nan 0.000 0.410 184 I N 4.785 125.386 120.570 0.052 0.000 2.362 184 I HA 0.215 4.385 4.170 0.000 0.000 0.289 184 I C -0.136 176.026 176.117 0.075 0.000 0.994 184 I CA -0.955 60.380 61.300 0.058 0.000 1.158 184 I CB 1.270 39.273 38.000 0.005 0.000 1.315 184 I HN 0.537 nan 8.210 nan 0.000 0.451 185 D N 4.256 124.716 120.400 0.099 0.000 2.466 185 D HA 0.265 4.905 4.640 0.000 0.000 0.262 185 D C 1.259 177.585 176.300 0.042 0.000 1.177 185 D CA -0.678 53.372 54.000 0.082 0.000 1.035 185 D CB 0.751 41.622 40.800 0.118 0.000 1.105 185 D HN 0.500 nan 8.370 nan 0.000 0.551 186 G N -1.202 107.619 108.800 0.034 0.000 2.448 186 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 186 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 186 G C 1.298 176.203 174.900 0.009 0.000 1.135 186 G CA 0.833 45.943 45.100 0.017 0.000 0.784 186 G HN 0.530 nan 8.290 nan 0.000 0.543 187 S N -0.388 115.321 115.700 0.015 0.000 2.507 187 S HA 0.282 4.752 4.470 0.000 0.000 0.235 187 S C 1.869 176.460 174.600 -0.016 0.000 0.988 187 S CA 1.109 59.311 58.200 0.002 0.000 0.944 187 S CB -0.174 63.034 63.200 0.013 0.000 0.762 187 S HN 1.498 nan 8.310 nan 0.000 0.526 188 G N 1.157 109.947 108.800 -0.017 0.000 2.163 188 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 188 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 188 G C -0.315 174.542 174.900 -0.071 0.000 0.991 188 G CA -0.328 44.747 45.100 -0.042 0.000 0.653 188 G HN 0.516 nan 8.290 nan 0.000 0.518 189 N N 0.902 119.562 118.700 -0.065 0.000 2.488 189 N HA 0.474 5.214 4.740 0.000 0.000 0.274 189 N C 0.339 175.767 175.510 -0.136 0.000 1.111 189 N CA 0.636 53.591 53.050 -0.157 0.000 0.974 189 N CB 1.520 39.894 38.487 -0.188 0.000 1.089 189 N HN 0.381 nan 8.380 nan 0.000 0.465 190 G N 2.307 110.980 108.800 -0.212 0.000 2.873 190 G HA2 0.284 4.244 3.960 0.000 0.000 0.340 190 G HA3 0.284 4.244 3.960 0.000 0.000 0.340 190 G C -0.861 173.973 174.900 -0.111 0.000 1.171 190 G CA -0.583 44.442 45.100 -0.126 0.000 1.113 190 G HN 0.514 nan 8.290 nan 0.000 0.471 191 W N 1.630 122.918 121.300 -0.020 0.000 2.304 191 W HA 0.427 5.087 4.660 0.000 0.000 0.313 191 W C 0.875 177.402 176.519 0.013 0.000 1.323 191 W CA -0.366 56.987 57.345 0.013 0.000 1.223 191 W CB 1.725 31.189 29.460 0.006 0.000 1.237 191 W HN 0.354 nan 8.180 nan 0.000 0.535 192 T N 3.568 118.306 114.554 0.307 0.000 3.029 192 T HA 0.382 4.732 4.350 0.000 0.000 0.346 192 T C -0.458 174.411 174.700 0.280 0.000 1.211 192 T CA -0.668 61.566 62.100 0.225 0.000 1.009 192 T CB -0.343 68.619 68.868 0.156 0.000 1.084 192 T HN 0.152 nan 8.240 nan 0.000 0.536 193 V N 7.092 127.172 119.914 0.276 0.000 2.585 193 V HA 0.213 4.333 4.120 0.000 0.000 0.296 193 V C 0.867 177.134 176.094 0.289 0.000 1.035 193 V CA 0.106 62.547 62.300 0.236 0.000 1.084 193 V CB -0.433 31.568 31.823 0.296 0.000 0.953 193 V HN 0.941 nan 8.190 nan 0.000 0.483 194 F N 1.880 121.820 119.950 -0.017 0.000 2.724 194 F HA 0.641 5.168 4.527 0.000 0.000 0.310 194 F C 0.052 175.537 175.800 -0.526 0.000 1.107 194 F CA -0.597 57.290 58.000 -0.188 0.000 1.218 194 F CB 0.239 39.073 39.000 -0.276 0.000 1.042 194 F HN 0.512 nan 8.300 nan 0.000 0.540 195 Q N 1.599 120.921 119.800 -0.797 0.000 2.541 195 Q HA 0.510 4.850 4.340 0.000 0.000 0.259 195 Q C -1.952 173.648 176.000 -0.667 0.000 0.974 195 Q CA -0.724 54.628 55.803 -0.751 0.000 0.955 195 Q CB 1.717 30.214 28.738 -0.402 0.000 1.517 195 Q HN 0.217 nan 8.270 nan 0.000 0.412 196 K N 1.943 121.963 120.400 -0.633 0.000 2.561 196 K HA 0.688 5.008 4.320 0.000 0.000 0.254 196 K C -1.754 174.696 176.600 -0.249 0.000 0.942 196 K CA -0.482 55.571 56.287 -0.390 0.000 0.818 196 K CB 1.456 33.766 32.500 -0.317 0.000 1.306 196 K HN 0.667 nan 8.250 nan 0.000 0.435 197 R N 3.930 124.308 120.500 -0.204 0.000 2.686 197 R HA 0.584 4.924 4.340 0.000 0.000 0.286 197 R C -0.256 175.984 176.300 -0.100 0.000 0.969 197 R CA -0.837 55.173 56.100 -0.150 0.000 0.898 197 R CB 1.103 31.322 30.300 -0.135 0.000 1.183 197 R HN 0.698 nan 8.270 nan 0.000 0.456 198 L N -1.815 119.336 121.223 -0.120 0.000 4.747 198 L HA 0.346 4.686 4.340 0.000 0.000 0.474 198 L C -0.017 176.750 176.870 -0.171 0.000 0.968 198 L CA 0.118 54.892 54.840 -0.110 0.000 1.822 198 L CB 0.006 41.999 42.059 -0.110 0.000 1.767 198 L HN 0.557 nan 8.230 nan 0.000 0.617 199 D N -1.106 119.041 120.400 -0.421 0.000 2.489 199 D HA 0.287 4.927 4.640 0.000 0.000 0.343 199 D C 1.370 177.186 176.300 -0.807 0.000 1.295 199 D CA 0.458 54.191 54.000 -0.445 0.000 0.908 199 D CB -0.215 40.471 40.800 -0.190 0.000 1.382 199 D HN 0.407 nan 8.370 nan 0.000 0.468 200 G N 1.105 109.108 108.800 -1.328 0.000 2.187 200 G HA2 -0.380 3.580 3.960 0.000 0.000 0.261 200 G HA3 -0.380 3.580 3.960 0.000 0.000 0.261 200 G C 1.239 175.962 174.900 -0.295 0.000 1.000 200 G CA 1.323 45.873 45.100 -0.917 0.000 0.718 200 G HN 0.918 nan 8.290 nan 0.000 0.519 201 S N -1.935 113.636 115.700 -0.215 0.000 2.447 201 S HA 0.307 4.777 4.470 0.000 0.000 0.233 201 S C 0.943 175.553 174.600 0.016 0.000 1.006 201 S CA 1.171 59.327 58.200 -0.074 0.000 0.957 201 S CB 0.358 63.522 63.200 -0.059 0.000 0.773 201 S HN 0.928 nan 8.310 nan 0.000 0.507 202 V N 1.866 121.831 119.914 0.084 0.000 2.628 202 V HA 0.466 4.587 4.120 0.000 0.000 0.306 202 V C -0.795 175.447 176.094 0.246 0.000 1.045 202 V CA -0.987 61.418 62.300 0.174 0.000 0.905 202 V CB 1.752 33.725 31.823 0.250 0.000 0.997 202 V HN 0.277 nan 8.190 nan 0.000 0.436 203 D N 1.777 122.268 120.400 0.152 0.000 2.277 203 D HA 0.329 4.969 4.640 0.000 0.000 0.249 203 D C -0.011 176.370 176.300 0.136 0.000 1.134 203 D CA -0.023 54.065 54.000 0.147 0.000 0.863 203 D CB 0.905 41.723 40.800 0.029 0.000 1.143 203 D HN 0.342 nan 8.370 nan 0.000 0.458 204 F N 2.151 122.165 119.950 0.107 0.000 2.693 204 F HA 0.196 4.723 4.527 0.000 0.000 0.303 204 F C 1.256 177.164 175.800 0.179 0.000 1.097 204 F CA -0.193 57.934 58.000 0.212 0.000 1.330 204 F CB 0.135 39.308 39.000 0.288 0.000 1.067 204 F HN 0.216 nan 8.300 nan 0.000 0.565 205 K N 1.839 122.343 120.400 0.174 0.000 2.737 205 K HA 0.085 4.405 4.320 0.000 0.000 0.251 205 K C -0.358 176.310 176.600 0.113 0.000 1.280 205 K CA 0.188 56.569 56.287 0.158 0.000 1.219 205 K CB -0.585 31.952 32.500 0.061 0.000 1.587 205 K HN -0.227 nan 8.250 nan 0.000 0.279 206 K N 1.339 121.842 120.400 0.170 0.000 2.156 206 K HA 0.221 4.541 4.320 0.000 0.000 0.250 206 K C 0.104 176.943 176.600 0.398 0.000 0.955 206 K CA -0.865 55.430 56.287 0.014 0.000 0.855 206 K CB 1.017 32.989 32.500 -0.879 0.000 1.101 206 K HN 0.507 nan 8.250 nan 0.000 0.434 207 N N 0.084 118.995 118.700 0.352 0.000 2.290 207 N HA -0.029 4.711 4.740 0.000 0.000 0.269 207 N C 1.131 176.769 175.510 0.214 0.000 1.295 207 N CA -0.220 52.970 53.050 0.233 0.000 0.932 207 N CB 0.092 38.698 38.487 0.199 0.000 1.128 207 N HN 0.686 nan 8.380 nan 0.000 0.532 208 W N -0.105 121.155 121.300 -0.065 0.000 2.329 208 W HA -0.212 4.448 4.660 0.000 0.000 0.324 208 W C 1.588 178.170 176.519 0.105 0.000 1.222 208 W CA 1.227 58.591 57.345 0.031 0.000 1.270 208 W CB -0.362 29.068 29.460 -0.050 0.000 1.167 208 W HN 0.433 nan 8.180 nan 0.000 0.467 209 I N 1.512 122.159 120.570 0.127 0.000 2.118 209 I HA -0.401 3.769 4.170 0.000 0.000 0.241 209 I C 2.582 178.682 176.117 -0.028 0.000 1.070 209 I CA 2.086 63.412 61.300 0.043 0.000 1.327 209 I CB -1.480 36.587 38.000 0.112 0.000 1.034 209 I HN 0.146 nan 8.210 nan 0.000 0.405 210 Q N -0.953 118.850 119.800 0.005 0.000 2.096 210 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 210 Q C 2.220 178.240 176.000 0.033 0.000 0.982 210 Q CA 1.795 57.580 55.803 -0.031 0.000 0.850 210 Q CB -0.337 28.300 28.738 -0.168 0.000 0.901 210 Q HN 0.538 nan 8.270 nan 0.000 0.422 211 Y N 0.570 120.835 120.300 -0.058 0.000 2.516 211 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 211 Y C 2.254 177.973 175.900 -0.302 0.000 1.131 211 Y CA 0.861 58.911 58.100 -0.084 0.000 1.281 211 Y CB 0.247 38.575 38.460 -0.221 0.000 1.013 211 Y HN -0.008 nan 8.280 nan 0.000 0.554 212 K N -0.032 120.183 120.400 -0.309 0.000 2.166 212 K HA -0.076 4.244 4.320 0.000 0.000 0.201 212 K C 1.315 177.781 176.600 -0.222 0.000 1.052 212 K CA 1.122 57.155 56.287 -0.424 0.000 0.969 212 K CB 0.235 32.521 32.500 -0.357 0.000 0.761 212 K HN 0.073 nan 8.250 nan 0.000 0.459 213 E N 0.264 120.400 120.200 -0.107 0.000 2.447 213 E HA 0.118 4.468 4.350 0.000 0.000 0.195 213 E C 0.335 176.888 176.600 -0.078 0.000 1.028 213 E CA 0.677 57.029 56.400 -0.081 0.000 0.876 213 E CB 0.865 30.545 29.700 -0.033 0.000 0.885 213 E HN 0.506 nan 8.360 nan 0.000 0.500 214 G N 1.406 110.208 108.800 0.003 0.000 2.712 214 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 214 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 214 G C -0.561 174.390 174.900 0.085 0.000 1.181 214 G CA -0.423 44.674 45.100 -0.005 0.000 0.762 214 G HN 0.143 nan 8.290 nan 0.000 0.641 215 F N -0.552 119.344 119.950 -0.090 0.000 2.745 215 F HA 0.950 5.477 4.527 0.000 0.000 0.316 215 F C 0.766 176.483 175.800 -0.139 0.000 1.155 215 F CA -0.222 57.666 58.000 -0.187 0.000 0.937 215 F CB 1.098 39.922 39.000 -0.293 0.000 1.361 215 F HN 2.512 nan 8.300 nan 0.000 0.472 216 G N 0.680 109.464 108.800 -0.026 0.000 2.627 216 G HA2 0.183 4.143 3.960 0.000 0.000 0.214 216 G HA3 0.183 4.143 3.960 0.000 0.000 0.214 216 G C -2.010 172.733 174.900 -0.262 0.000 1.331 216 G CA -0.530 44.555 45.100 -0.025 0.000 0.891 216 G HN 1.273 nan 8.290 nan 0.000 0.539 217 H N -1.390 117.707 119.070 0.045 0.000 2.690 217 H HA 0.697 5.253 4.556 0.000 0.000 0.368 217 H C 0.055 175.250 175.328 -0.222 0.000 1.150 217 H CA -0.695 55.304 56.048 -0.081 0.000 1.174 217 H CB 1.632 31.363 29.762 -0.052 0.000 1.684 217 H HN 0.528 nan 8.280 nan 0.000 0.538 218 L N 2.358 123.461 121.223 -0.201 0.000 2.275 218 L HA 0.489 4.829 4.340 0.000 0.000 0.288 218 L C -0.132 176.623 176.870 -0.191 0.000 1.046 218 L CA -0.509 54.118 54.840 -0.354 0.000 0.805 218 L CB 1.059 42.892 42.059 -0.378 0.000 1.193 218 L HN 0.680 nan 8.230 nan 0.000 0.426 219 S N 2.359 117.923 115.700 -0.227 0.000 2.542 219 S HA 0.562 5.032 4.470 0.000 0.000 0.293 219 S C -2.170 172.333 174.600 -0.162 0.000 1.089 219 S CA -1.304 56.794 58.200 -0.170 0.000 0.961 219 S CB 2.217 65.321 63.200 -0.160 0.000 1.062 219 S HN 0.441 nan 8.310 nan 0.000 0.483 220 P HA 0.067 nan 4.420 nan 0.000 0.245 220 P C 0.823 178.242 177.300 0.199 0.000 1.212 220 P CA 0.688 63.858 63.100 0.116 0.000 0.774 220 P CB -0.271 31.422 31.700 -0.011 0.000 0.999 221 T N -5.782 108.768 114.554 -0.007 0.000 3.132 221 T HA 0.383 4.733 4.350 0.000 0.000 0.274 221 T C 1.311 175.919 174.700 -0.154 0.000 1.011 221 T CA 0.232 62.330 62.100 -0.004 0.000 0.899 221 T CB -0.829 68.027 68.868 -0.020 0.000 1.089 221 T HN 0.129 nan 8.240 nan 0.000 0.543 222 G N 2.632 111.107 108.800 -0.541 0.000 2.422 222 G HA2 -0.287 3.673 3.960 0.000 0.000 0.301 222 G HA3 -0.287 3.673 3.960 0.000 0.000 0.301 222 G C 0.545 175.297 174.900 -0.247 0.000 0.981 222 G CA 0.751 45.471 45.100 -0.632 0.000 0.994 222 G HN 1.059 nan 8.290 nan 0.000 0.514 223 T N -3.197 111.250 114.554 -0.177 0.000 3.248 223 T HA 0.541 4.891 4.350 0.000 0.000 0.271 223 T C 0.344 174.995 174.700 -0.081 0.000 1.005 223 T CA 0.493 62.530 62.100 -0.105 0.000 0.902 223 T CB 1.192 70.011 68.868 -0.081 0.000 1.102 223 T HN 0.795 nan 8.240 nan 0.000 0.548 224 T N 1.905 116.420 114.554 -0.065 0.000 2.971 224 T HA 0.384 4.735 4.350 0.000 0.000 0.304 224 T C -1.010 173.756 174.700 0.110 0.000 1.038 224 T CA -0.719 61.383 62.100 0.002 0.000 1.007 224 T CB 1.587 70.453 68.868 -0.003 0.000 1.055 224 T HN 0.555 nan 8.240 nan 0.000 0.451 225 E N 4.505 124.770 120.200 0.109 0.000 2.343 225 E HA 0.628 4.978 4.350 0.000 0.000 0.269 225 E C -0.589 176.203 176.600 0.320 0.000 1.047 225 E CA -0.651 55.840 56.400 0.153 0.000 0.874 225 E CB 0.819 30.563 29.700 0.074 0.000 1.033 225 E HN 0.558 nan 8.360 nan 0.000 0.409 226 F N -0.551 119.477 119.950 0.131 0.000 2.926 226 F HA 0.545 5.072 4.527 0.000 0.000 0.321 226 F C -2.151 173.663 175.800 0.022 0.000 1.168 226 F CA -1.409 56.582 58.000 -0.016 0.000 0.890 226 F CB 1.248 40.180 39.000 -0.113 0.000 1.357 226 F HN 0.630 nan 8.300 nan 0.000 0.468 227 W N 4.102 125.096 121.300 -0.510 0.000 2.781 227 W HA 0.439 5.099 4.660 0.000 0.000 0.333 227 W C -0.553 175.853 176.519 -0.188 0.000 1.047 227 W CA -0.908 56.081 57.345 -0.592 0.000 1.236 227 W CB 2.285 30.900 29.460 -1.408 0.000 1.394 227 W HN 0.859 nan 8.180 nan 0.000 0.466 228 L N 5.047 125.901 121.223 -0.615 0.000 2.056 228 L HA 0.265 4.605 4.340 0.000 0.000 0.207 228 L C 0.845 177.447 176.870 -0.447 0.000 1.078 228 L CA 2.527 57.166 54.840 -0.335 0.000 0.749 228 L CB -0.612 41.351 42.059 -0.161 0.000 0.901 228 L HN 0.698 nan 8.230 nan 0.000 0.433 229 G N -0.946 107.477 108.800 -0.628 0.000 3.305 229 G HA2 -0.180 3.780 3.960 0.000 0.000 0.649 229 G HA3 -0.180 3.780 3.960 0.000 0.000 0.649 229 G C 0.119 174.799 174.900 -0.367 0.000 1.255 229 G CA -0.028 44.899 45.100 -0.287 0.000 1.137 229 G HN 0.312 nan 8.290 nan 0.000 0.535 230 N N 0.305 118.771 118.700 -0.390 0.000 2.073 230 N HA -0.293 4.447 4.740 0.000 0.000 0.199 230 N C 2.039 177.163 175.510 -0.642 0.000 1.023 230 N CA 2.074 54.663 53.050 -0.768 0.000 0.880 230 N CB -0.045 37.391 38.487 -1.752 0.000 1.052 230 N HN 0.704 nan 8.380 nan 0.000 0.449 231 E N 1.319 121.196 120.200 -0.538 0.000 2.033 231 E HA -0.218 4.132 4.350 0.000 0.000 0.199 231 E C 1.534 178.061 176.600 -0.122 0.000 1.011 231 E CA 1.713 58.057 56.400 -0.093 0.000 0.815 231 E CB 0.005 29.689 29.700 -0.026 0.000 0.755 231 E HN 0.292 nan 8.360 nan 0.000 0.451 232 K N -0.121 120.086 120.400 -0.322 0.000 2.063 232 K HA -0.105 4.215 4.320 0.000 0.000 0.208 232 K C 2.342 178.793 176.600 -0.247 0.000 1.048 232 K CA 1.631 57.645 56.287 -0.455 0.000 0.928 232 K CB -0.307 31.639 32.500 -0.923 0.000 0.713 232 K HN 0.234 nan 8.250 nan 0.000 0.442 233 I N 0.586 120.988 120.570 -0.279 0.000 2.226 233 I HA -0.304 3.866 4.170 0.000 0.000 0.245 233 I C 2.661 178.716 176.117 -0.103 0.000 1.100 233 I CA 1.384 62.518 61.300 -0.276 0.000 1.374 233 I CB -0.440 37.307 38.000 -0.422 0.000 1.057 233 I HN 0.269 nan 8.210 nan 0.000 0.413 234 H N 1.793 120.794 119.070 -0.115 0.000 2.290 234 H HA -0.164 4.392 4.556 0.000 0.000 0.298 234 H C 2.127 177.455 175.328 -0.000 0.000 1.087 234 H CA 1.840 57.886 56.048 -0.003 0.000 1.291 234 H CB -0.578 29.276 29.762 0.154 0.000 1.369 234 H HN 0.184 nan 8.280 nan 0.000 0.492 235 L N -0.299 120.790 121.223 -0.222 0.000 2.013 235 L HA -0.224 4.116 4.340 0.000 0.000 0.212 235 L C 2.738 179.554 176.870 -0.091 0.000 1.073 235 L CA 1.841 56.551 54.840 -0.217 0.000 0.753 235 L CB -0.506 41.545 42.059 -0.014 0.000 0.890 235 L HN 0.324 nan 8.230 nan 0.000 0.432 236 I N -0.495 120.045 120.570 -0.050 0.000 2.233 236 I HA -0.208 3.962 4.170 0.000 0.000 0.243 236 I C 2.563 178.549 176.117 -0.219 0.000 1.093 236 I CA 1.395 62.641 61.300 -0.090 0.000 1.380 236 I CB -0.418 37.504 38.000 -0.130 0.000 1.067 236 I HN 0.275 nan 8.210 nan 0.000 0.413 237 S N -1.005 114.555 115.700 -0.234 0.000 2.595 237 S HA -0.037 4.433 4.470 0.000 0.000 0.235 237 S C 1.478 176.116 174.600 0.063 0.000 0.974 237 S CA 1.046 59.143 58.200 -0.173 0.000 0.942 237 S CB -0.359 62.807 63.200 -0.057 0.000 0.766 237 S HN 0.378 nan 8.310 nan 0.000 0.536 238 T N 1.334 115.917 114.554 0.048 0.000 2.954 238 T HA 0.151 4.501 4.350 0.000 0.000 0.252 238 T C 0.433 175.181 174.700 0.079 0.000 0.983 238 T CA -0.293 61.856 62.100 0.081 0.000 0.941 238 T CB 0.131 69.037 68.868 0.063 0.000 1.141 238 T HN 0.766 nan 8.240 nan 0.000 0.500 239 Q N 2.101 121.942 119.800 0.069 0.000 2.349 239 Q HA 0.228 4.568 4.340 0.000 0.000 0.287 239 Q C 0.957 177.024 176.000 0.111 0.000 1.044 239 Q CA 0.768 56.616 55.803 0.074 0.000 0.918 239 Q CB 0.270 29.054 28.738 0.077 0.000 1.242 239 Q HN 0.315 nan 8.270 nan 0.000 0.405 240 S N 1.014 116.756 115.700 0.071 0.000 2.314 240 S HA -0.383 4.087 4.470 0.000 0.000 0.232 240 S C 0.914 175.551 174.600 0.062 0.000 1.223 240 S CA 1.630 59.865 58.200 0.058 0.000 1.673 240 S CB -2.342 60.888 63.200 0.050 0.000 2.201 240 S HN 2.548 nan 8.310 nan 0.000 0.619 241 A N 0.146 123.022 122.820 0.093 0.000 2.667 241 A HA 0.043 4.363 4.320 0.000 0.000 0.298 241 A C 0.101 177.730 177.584 0.075 0.000 1.483 241 A CA 1.081 53.173 52.037 0.093 0.000 0.738 241 A CB -2.162 16.879 19.000 0.069 0.000 1.067 241 A HN 1.367 nan 8.150 nan 0.000 0.451 242 I N -0.113 120.497 120.570 0.067 0.000 2.418 242 I HA 0.364 4.534 4.170 0.000 0.000 0.287 242 I C -2.110 173.994 176.117 -0.023 0.000 1.008 242 I CA -2.669 58.637 61.300 0.009 0.000 1.104 242 I CB 1.110 39.083 38.000 -0.046 0.000 1.264 242 I HN 0.056 nan 8.210 nan 0.000 0.438 243 P HA -0.165 nan 4.420 nan 0.000 0.251 243 P C -1.360 175.966 177.300 0.043 0.000 1.105 243 P CA 1.153 64.326 63.100 0.122 0.000 0.775 243 P CB -0.238 31.642 31.700 0.301 0.000 0.689 244 Y N 2.073 122.454 120.300 0.135 0.000 2.429 244 Y HA 0.622 5.172 4.550 0.000 0.000 0.342 244 Y C 0.402 176.378 175.900 0.128 0.000 1.004 244 Y CA -0.765 57.427 58.100 0.153 0.000 1.075 244 Y CB 1.831 40.405 38.460 0.191 0.000 1.214 244 Y HN 0.335 nan 8.280 nan 0.000 0.455 245 A N 3.889 126.902 122.820 0.322 0.000 2.342 245 A HA 0.666 4.986 4.320 0.000 0.000 0.323 245 A C -1.777 175.941 177.584 0.223 0.000 1.125 245 A CA -0.679 51.474 52.037 0.193 0.000 0.785 245 A CB 0.929 20.059 19.000 0.217 0.000 1.221 245 A HN 0.677 nan 8.150 nan 0.000 0.463 246 L N 1.943 123.248 121.223 0.137 0.000 2.307 246 L HA 0.738 5.078 4.340 0.000 0.000 0.282 246 L C 0.203 177.165 176.870 0.153 0.000 1.051 246 L CA -0.125 54.720 54.840 0.009 0.000 0.804 246 L CB 1.063 42.938 42.059 -0.307 0.000 1.197 246 L HN 0.742 nan 8.230 nan 0.000 0.431 247 R N 4.224 124.792 120.500 0.114 0.000 2.483 247 R HA 0.668 5.008 4.340 0.000 0.000 0.303 247 R C -1.898 174.294 176.300 -0.180 0.000 0.987 247 R CA -0.646 55.447 56.100 -0.012 0.000 0.881 247 R CB 1.518 31.759 30.300 -0.098 0.000 1.177 247 R HN 0.584 nan 8.270 nan 0.000 0.451 248 V N 3.762 123.551 119.914 -0.209 0.000 2.539 248 V HA 0.390 4.510 4.120 0.000 0.000 0.292 248 V C -0.183 175.645 176.094 -0.442 0.000 1.045 248 V CA -0.435 61.643 62.300 -0.370 0.000 0.945 248 V CB 1.674 33.166 31.823 -0.552 0.000 0.993 248 V HN 0.807 nan 8.190 nan 0.000 0.464 249 E N 4.295 124.216 120.200 -0.465 0.000 2.260 249 E HA 0.520 4.870 4.350 0.000 0.000 0.266 249 E C -1.610 174.710 176.600 -0.465 0.000 0.887 249 E CA -0.724 55.407 56.400 -0.449 0.000 0.777 249 E CB 2.227 31.701 29.700 -0.377 0.000 1.205 249 E HN 0.286 nan 8.360 nan 0.000 0.414 250 L N 1.365 122.255 121.223 -0.554 0.000 2.286 250 L HA 0.602 4.942 4.340 0.000 0.000 0.265 250 L C -0.116 176.540 176.870 -0.357 0.000 1.012 250 L CA -0.585 53.962 54.840 -0.489 0.000 0.818 250 L CB 1.387 43.049 42.059 -0.662 0.000 1.337 250 L HN 0.674 nan 8.230 nan 0.000 0.438 251 E N 0.439 120.547 120.200 -0.154 0.000 2.343 251 E HA 0.227 4.577 4.350 0.000 0.000 0.288 251 E C -1.601 175.061 176.600 0.104 0.000 0.907 251 E CA -0.491 55.906 56.400 -0.005 0.000 0.792 251 E CB 1.891 31.532 29.700 -0.099 0.000 1.275 251 E HN 0.733 nan 8.360 nan 0.000 0.402 252 D N 1.809 122.427 120.400 0.363 0.000 2.414 252 D HA 0.041 4.681 4.640 0.000 0.000 0.259 252 D C 0.320 176.678 176.300 0.097 0.000 1.269 252 D CA -0.212 54.028 54.000 0.400 0.000 1.028 252 D CB 0.297 41.369 40.800 0.453 0.000 1.093 252 D HN 0.465 nan 8.370 nan 0.000 0.545 253 W N -0.973 120.488 121.300 0.268 0.000 3.466 253 W HA 0.263 4.923 4.660 0.000 0.000 0.323 253 W C 0.775 177.374 176.519 0.133 0.000 1.264 253 W CA -0.360 57.076 57.345 0.152 0.000 1.750 253 W CB -0.533 28.994 29.460 0.112 0.000 1.040 253 W HN 0.267 nan 8.180 nan 0.000 0.742 254 N N -0.388 118.461 118.700 0.248 0.000 2.240 254 N HA 0.082 4.822 4.740 0.000 0.000 0.240 254 N C 1.292 176.866 175.510 0.107 0.000 1.277 254 N CA 0.738 53.887 53.050 0.164 0.000 0.873 254 N CB 1.020 39.588 38.487 0.136 0.000 1.222 254 N HN 0.161 nan 8.380 nan 0.000 0.507 255 G N 1.690 110.541 108.800 0.085 0.000 2.168 255 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 255 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 255 G C 0.090 175.034 174.900 0.073 0.000 0.997 255 G CA 0.199 45.329 45.100 0.051 0.000 0.708 255 G HN 0.301 nan 8.290 nan 0.000 0.520 256 R N 0.844 121.422 120.500 0.131 0.000 2.265 256 R HA 0.565 4.905 4.340 0.000 0.000 0.319 256 R C 0.902 177.356 176.300 0.256 0.000 1.006 256 R CA 0.301 56.508 56.100 0.179 0.000 0.880 256 R CB 1.017 31.429 30.300 0.187 0.000 1.077 256 R HN 0.374 nan 8.270 nan 0.000 0.454 257 T N -1.233 113.405 114.554 0.140 0.000 2.922 257 T HA 0.730 5.080 4.350 0.000 0.000 0.281 257 T C -0.217 174.420 174.700 -0.105 0.000 1.005 257 T CA -0.800 61.291 62.100 -0.016 0.000 0.982 257 T CB 1.745 70.559 68.868 -0.090 0.000 1.158 257 T HN 0.595 nan 8.240 nan 0.000 0.566 258 S N -0.627 114.842 115.700 -0.386 0.000 2.606 258 S HA 0.530 5.000 4.470 0.000 0.000 0.290 258 S C -0.347 173.941 174.600 -0.520 0.000 1.103 258 S CA -0.430 57.488 58.200 -0.470 0.000 0.870 258 S CB 0.691 63.384 63.200 -0.845 0.000 1.077 258 S HN 1.410 nan 8.310 nan 0.000 0.448 259 T N -0.625 113.721 114.554 -0.346 0.000 2.892 259 T HA 0.956 5.306 4.350 0.000 0.000 0.280 259 T C 0.128 174.673 174.700 -0.258 0.000 1.004 259 T CA -0.607 61.303 62.100 -0.316 0.000 0.950 259 T CB 1.236 69.980 68.868 -0.208 0.000 1.309 259 T HN 2.399 nan 8.240 nan 0.000 0.592 260 A N 1.073 123.788 122.820 -0.175 0.000 2.483 260 A HA 0.541 4.861 4.320 0.000 0.000 0.315 260 A C -1.680 175.869 177.584 -0.059 0.000 1.027 260 A CA -0.935 51.109 52.037 0.013 0.000 0.996 260 A CB 0.362 19.409 19.000 0.078 0.000 1.288 260 A HN 0.825 nan 8.150 nan 0.000 0.371 261 D N 0.135 120.391 120.400 -0.241 0.000 2.392 261 D HA 0.789 5.429 4.640 0.000 0.000 0.246 261 D C -1.226 174.776 176.300 -0.497 0.000 1.013 261 D CA -0.000 53.872 54.000 -0.213 0.000 0.993 261 D CB 1.138 41.850 40.800 -0.146 0.000 1.219 261 D HN 0.443 nan 8.370 nan 0.000 0.538 262 Y N -0.171 120.104 120.300 -0.043 0.000 2.358 262 Y HA 0.518 5.068 4.550 0.000 0.000 0.324 262 Y C -0.444 175.338 175.900 -0.196 0.000 1.123 262 Y CA -1.215 56.831 58.100 -0.091 0.000 1.067 262 Y CB 1.698 40.119 38.460 -0.065 0.000 1.230 262 Y HN 0.486 nan 8.280 nan 0.000 0.429 263 A N 2.925 125.498 122.820 -0.412 0.000 2.316 263 A HA 0.672 4.992 4.320 0.000 0.000 0.284 263 A C 0.130 177.430 177.584 -0.474 0.000 1.115 263 A CA -0.512 51.005 52.037 -0.865 0.000 0.812 263 A CB 0.155 18.203 19.000 -1.586 0.000 1.064 263 A HN 0.935 nan 8.150 nan 0.000 0.489 264 M N 0.281 119.615 119.600 -0.443 0.000 2.298 264 M HA -0.161 4.319 4.480 0.000 0.000 0.196 264 M C -0.458 175.895 176.300 0.089 0.000 0.531 264 M CA 0.583 55.824 55.300 -0.099 0.000 0.459 264 M CB -2.020 30.543 32.600 -0.061 0.000 1.279 264 M HN 0.687 nan 8.290 nan 0.000 0.915 265 F N 2.283 122.247 119.950 0.024 0.000 2.389 265 F HA 0.676 5.203 4.527 0.000 0.000 0.337 265 F C 0.570 176.404 175.800 0.056 0.000 1.112 265 F CA 0.169 58.215 58.000 0.076 0.000 1.192 265 F CB 0.632 39.697 39.000 0.107 0.000 1.185 265 F HN 0.308 nan 8.300 nan 0.000 0.552 266 K N 3.595 123.385 120.400 -1.017 0.000 2.639 266 K HA 0.598 4.918 4.320 0.000 0.000 0.279 266 K C -2.625 173.498 176.600 -0.796 0.000 0.976 266 K CA -0.990 54.874 56.287 -0.704 0.000 0.861 266 K CB 1.548 33.914 32.500 -0.223 0.000 1.436 266 K HN 0.480 nan 8.250 nan 0.000 0.400 267 V N 1.287 120.946 119.914 -0.425 0.000 2.638 267 V HA 0.525 4.645 4.120 0.000 0.000 0.306 267 V C 0.571 176.595 176.094 -0.117 0.000 1.052 267 V CA -0.271 61.887 62.300 -0.237 0.000 0.885 267 V CB 1.681 33.452 31.823 -0.087 0.000 0.999 267 V HN 0.967 nan 8.190 nan 0.000 0.424 268 G N 4.870 113.568 108.800 -0.170 0.000 2.611 268 G HA2 0.493 4.453 3.960 0.000 0.000 0.273 268 G HA3 0.493 4.453 3.960 0.000 0.000 0.273 268 G C -2.459 171.973 174.900 -0.780 0.000 1.305 268 G CA -0.915 43.959 45.100 -0.377 0.000 1.010 268 G HN 0.558 nan 8.290 nan 0.000 0.509 269 P HA 0.134 nan 4.420 nan 0.000 0.276 269 P C 0.324 177.216 177.300 -0.681 0.000 1.261 269 P CA -0.248 62.473 63.100 -0.632 0.000 0.800 269 P CB 1.677 33.255 31.700 -0.203 0.000 1.066 270 E N 0.857 120.587 120.200 -0.783 0.000 2.204 270 E HA -0.179 4.171 4.350 0.000 0.000 0.195 270 E C 1.813 178.225 176.600 -0.312 0.000 0.990 270 E CA 1.227 57.122 56.400 -0.841 0.000 0.821 270 E CB -0.521 28.989 29.700 -0.316 0.000 0.750 270 E HN 0.475 nan 8.360 nan 0.000 0.477 271 A N 0.585 123.282 122.820 -0.205 0.000 2.121 271 A HA -0.147 4.173 4.320 0.000 0.000 0.218 271 A C 1.544 179.064 177.584 -0.108 0.000 1.154 271 A CA 1.504 53.474 52.037 -0.112 0.000 0.679 271 A CB -0.047 18.910 19.000 -0.071 0.000 0.795 271 A HN 0.237 nan 8.150 nan 0.000 0.458 272 D N -0.769 119.541 120.400 -0.150 0.000 2.501 272 D HA 0.134 4.774 4.640 0.000 0.000 0.226 272 D C -0.146 176.140 176.300 -0.024 0.000 1.198 272 D CA -0.074 53.874 54.000 -0.086 0.000 0.830 272 D CB -0.084 40.659 40.800 -0.095 0.000 1.014 272 D HN 0.035 nan 8.370 nan 0.000 0.496 273 K N 0.367 120.751 120.400 -0.026 0.000 3.035 273 K HA -0.272 4.048 4.320 0.000 0.000 0.262 273 K C -0.457 176.384 176.600 0.403 0.000 1.024 273 K CA 0.423 56.840 56.287 0.216 0.000 0.748 273 K CB -3.000 29.608 32.500 0.180 0.000 1.247 273 K HN 0.482 nan 8.250 nan 0.000 0.482 274 Y N -1.602 118.840 120.300 0.236 0.000 3.108 274 Y HA -0.325 4.225 4.550 0.000 0.000 0.208 274 Y C 1.122 177.214 175.900 0.321 0.000 1.245 274 Y CA 1.274 59.481 58.100 0.178 0.000 1.171 274 Y CB -1.711 36.828 38.460 0.130 0.000 1.331 274 Y HN 0.409 nan 8.280 nan 0.000 0.534 275 R N 0.932 121.592 120.500 0.267 0.000 2.758 275 R HA 0.284 4.624 4.340 0.000 0.000 0.263 275 R C -0.124 176.188 176.300 0.019 0.000 1.010 275 R CA -0.292 55.929 56.100 0.202 0.000 1.114 275 R CB 0.335 30.673 30.300 0.063 0.000 0.985 275 R HN 0.375 nan 8.270 nan 0.000 0.439 276 L N 3.169 124.284 121.223 -0.180 0.000 2.322 276 L HA 0.522 4.862 4.340 0.000 0.000 0.281 276 L C -1.082 175.531 176.870 -0.429 0.000 1.014 276 L CA 0.118 54.591 54.840 -0.612 0.000 0.815 276 L CB 2.032 43.279 42.059 -1.354 0.000 1.247 276 L HN 0.888 nan 8.230 nan 0.000 0.421 277 T N 1.575 115.875 114.554 -0.423 0.000 2.923 277 T HA 0.696 5.046 4.350 0.000 0.000 0.311 277 T C -1.076 173.528 174.700 -0.160 0.000 1.183 277 T CA -0.546 61.388 62.100 -0.277 0.000 1.020 277 T CB 1.283 70.027 68.868 -0.206 0.000 1.165 277 T HN 0.770 nan 8.240 nan 0.000 0.482 278 Y N -0.076 120.151 120.300 -0.120 0.000 2.534 278 Y HA 0.839 5.389 4.550 0.000 0.000 0.345 278 Y C 0.867 176.801 175.900 0.057 0.000 1.031 278 Y CA -1.095 57.004 58.100 -0.002 0.000 1.022 278 Y CB 1.028 39.572 38.460 0.140 0.000 1.292 278 Y HN 0.771 nan 8.280 nan 0.000 0.459 279 A N 2.323 125.244 122.820 0.168 0.000 1.841 279 A HA 0.186 4.506 4.320 0.000 0.000 0.214 279 A C -0.134 177.682 177.584 0.387 0.000 1.195 279 A CA 2.276 54.423 52.037 0.184 0.000 0.611 279 A CB -0.771 18.339 19.000 0.183 0.000 0.835 279 A HN 1.159 nan 8.150 nan 0.000 0.443 280 Y N -5.666 114.902 120.300 0.448 0.000 2.662 280 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 280 Y C -0.914 175.345 175.900 0.597 0.000 1.185 280 Y CA -2.391 56.024 58.100 0.525 0.000 1.074 280 Y CB 0.148 38.779 38.460 0.286 0.000 1.330 280 Y HN 0.153 nan 8.280 nan 0.000 0.458 281 F N 3.183 123.462 119.950 0.549 0.000 2.471 281 F HA 0.741 5.268 4.527 0.000 0.000 0.365 281 F C 0.427 176.309 175.800 0.137 0.000 1.095 281 F CA -0.176 57.870 58.000 0.076 0.000 1.174 281 F CB 0.226 39.281 39.000 0.093 0.000 1.105 281 F HN 0.911 nan 8.300 nan 0.000 0.535 282 A N 5.245 127.701 122.820 -0.606 0.000 2.918 282 A HA 0.623 4.943 4.320 0.000 0.000 0.217 282 A C 1.266 178.319 177.584 -0.884 0.000 1.936 282 A CA 0.026 51.825 52.037 -0.397 0.000 0.878 282 A CB -1.096 17.787 19.000 -0.194 0.000 1.828 282 A HN 0.953 nan 8.150 nan 0.000 0.716 283 G N -1.718 106.799 108.800 -0.472 0.000 2.421 283 G HA2 0.498 4.458 3.960 0.000 0.000 0.238 283 G HA3 0.498 4.458 3.960 0.000 0.000 0.238 283 G C 0.778 175.404 174.900 -0.457 0.000 1.544 283 G CA 0.552 45.420 45.100 -0.387 0.000 1.044 283 G HN 2.352 nan 8.290 nan 0.000 0.537 284 G N -0.993 107.714 108.800 -0.155 0.000 3.190 284 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 284 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 284 G C 0.192 175.150 174.900 0.097 0.000 1.033 284 G CA 0.578 45.653 45.100 -0.042 0.000 0.797 284 G HN 1.087 nan 8.290 nan 0.000 0.567 285 D N 0.723 121.150 120.400 0.044 0.000 2.340 285 D HA 0.251 4.891 4.640 0.000 0.000 0.220 285 D C 1.748 178.121 176.300 0.121 0.000 1.039 285 D CA 0.911 54.972 54.000 0.102 0.000 0.866 285 D CB 0.259 41.111 40.800 0.086 0.000 0.913 285 D HN 0.915 nan 8.370 nan 0.000 0.523 286 A N 0.530 123.362 122.820 0.021 0.000 2.081 286 A HA 0.493 4.813 4.320 0.000 0.000 0.214 286 A C 1.321 179.114 177.584 0.347 0.000 1.158 286 A CA 0.716 52.726 52.037 -0.044 0.000 0.724 286 A CB -0.291 18.426 19.000 -0.471 0.000 0.826 286 A HN 0.587 nan 8.150 nan 0.000 0.463 287 G N -0.287 108.702 108.800 0.314 0.000 2.907 287 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 287 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 287 G C -0.781 174.021 174.900 -0.164 0.000 1.115 287 G CA -0.155 45.015 45.100 0.116 0.000 0.760 287 G HN 0.293 nan 8.290 nan 0.000 0.620 288 D N 1.553 121.466 120.400 -0.811 0.000 2.482 288 D HA 0.441 5.081 4.640 0.000 0.000 0.244 288 D C 1.506 177.643 176.300 -0.272 0.000 1.242 288 D CA 0.822 54.339 54.000 -0.805 0.000 1.097 288 D CB 0.301 40.523 40.800 -0.963 0.000 1.109 288 D HN 0.901 nan 8.370 nan 0.000 0.510 289 A N 3.454 126.008 122.820 -0.443 0.000 2.067 289 A HA -0.093 4.227 4.320 0.000 0.000 0.217 289 A C 1.639 179.165 177.584 -0.096 0.000 1.156 289 A CA 0.351 51.996 52.037 -0.653 0.000 0.683 289 A CB -0.431 17.456 19.000 -1.855 0.000 0.808 289 A HN 0.488 nan 8.150 nan 0.000 0.455 290 F N 0.389 120.351 119.950 0.020 0.000 2.451 290 F HA -0.067 4.460 4.527 0.000 0.000 0.299 290 F C 1.674 177.652 175.800 0.296 0.000 1.101 290 F CA 1.097 59.259 58.000 0.271 0.000 1.436 290 F CB -0.611 38.419 39.000 0.050 0.000 1.074 290 F HN 0.331 nan 8.300 nan 0.000 0.553 291 D N -0.342 120.304 120.400 0.411 0.000 2.349 291 D HA 0.246 4.886 4.640 0.000 0.000 0.224 291 D C 0.915 177.322 176.300 0.178 0.000 1.029 291 D CA 0.928 55.108 54.000 0.300 0.000 0.879 291 D CB -0.071 40.872 40.800 0.238 0.000 0.906 291 D HN 0.266 nan 8.370 nan 0.000 0.528 292 G N -0.468 108.427 108.800 0.158 0.000 2.733 292 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 292 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 292 G C -0.881 174.136 174.900 0.194 0.000 1.373 292 G CA -0.388 44.780 45.100 0.113 0.000 0.838 292 G HN 0.231 nan 8.290 nan 0.000 0.588 293 F N 0.668 120.623 119.950 0.009 0.000 2.613 293 F HA 0.611 5.138 4.527 0.000 0.000 0.310 293 F C -0.892 174.819 175.800 -0.149 0.000 1.085 293 F CA -1.164 56.742 58.000 -0.158 0.000 0.945 293 F CB 2.255 41.018 39.000 -0.396 0.000 1.298 293 F HN 0.517 nan 8.300 nan 0.000 0.455 294 D N 4.277 124.061 120.400 -1.026 0.000 2.428 294 D HA 0.165 4.805 4.640 0.000 0.000 0.221 294 D C 0.360 176.240 176.300 -0.701 0.000 1.123 294 D CA 0.055 53.694 54.000 -0.602 0.000 0.869 294 D CB 0.450 40.998 40.800 -0.420 0.000 1.032 294 D HN 0.440 nan 8.370 nan 0.000 0.506 295 F N 1.396 121.236 119.950 -0.184 0.000 2.802 295 F HA 0.128 4.655 4.527 0.000 0.000 0.300 295 F C 2.239 178.017 175.800 -0.037 0.000 1.168 295 F CA 0.534 58.516 58.000 -0.030 0.000 1.433 295 F CB 0.215 39.228 39.000 0.021 0.000 1.115 295 F HN 0.652 nan 8.300 nan 0.000 0.582 296 G N 0.197 109.030 108.800 0.056 0.000 2.640 296 G HA2 -0.419 3.541 3.960 0.000 0.000 0.226 296 G HA3 -0.419 3.541 3.960 0.000 0.000 0.226 296 G C 1.093 176.034 174.900 0.068 0.000 1.222 296 G CA 0.463 45.587 45.100 0.040 0.000 0.729 296 G HN 0.277 nan 8.290 nan 0.000 0.516 297 D N 1.346 121.808 120.400 0.104 0.000 2.286 297 D HA 0.083 4.723 4.640 0.000 0.000 0.195 297 D C 0.940 177.278 176.300 0.064 0.000 1.012 297 D CA 2.116 56.166 54.000 0.083 0.000 0.901 297 D CB -0.062 40.783 40.800 0.074 0.000 0.903 297 D HN 0.771 nan 8.370 nan 0.000 0.451 298 D N -4.283 116.158 120.400 0.069 0.000 2.653 298 D HA 0.192 4.832 4.640 0.000 0.000 0.258 298 D C -2.350 173.986 176.300 0.061 0.000 1.252 298 D CA -1.197 52.843 54.000 0.066 0.000 0.777 298 D CB 1.541 42.392 40.800 0.086 0.000 1.339 298 D HN -0.346 nan 8.370 nan 0.000 0.422 299 P HA 0.006 nan 4.420 nan 0.000 0.225 299 P C 0.826 178.141 177.300 0.026 0.000 1.156 299 P CA 0.733 63.847 63.100 0.023 0.000 0.787 299 P CB 0.181 31.889 31.700 0.014 0.000 0.802 300 S N -1.436 114.305 115.700 0.069 0.000 2.461 300 S HA -0.114 4.356 4.470 0.000 0.000 0.228 300 S C 1.548 176.205 174.600 0.095 0.000 1.005 300 S CA 0.726 58.954 58.200 0.047 0.000 0.942 300 S CB -1.100 62.213 63.200 0.189 0.000 0.776 300 S HN 0.023 nan 8.310 nan 0.000 0.514 301 D N 2.573 123.076 120.400 0.172 0.000 2.157 301 D HA -0.198 4.442 4.640 0.000 0.000 0.191 301 D C 1.772 178.153 176.300 0.136 0.000 1.004 301 D CA 1.836 55.949 54.000 0.189 0.000 0.854 301 D CB -0.433 40.492 40.800 0.209 0.000 0.936 301 D HN 0.439 nan 8.370 nan 0.000 0.446 302 K N 0.308 120.745 120.400 0.063 0.000 2.059 302 K HA -0.189 4.131 4.320 0.000 0.000 0.212 302 K C 1.998 178.602 176.600 0.007 0.000 1.050 302 K CA 1.161 57.462 56.287 0.024 0.000 0.927 302 K CB -0.874 31.611 32.500 -0.025 0.000 0.714 302 K HN 0.222 nan 8.250 nan 0.000 0.447 303 F N 0.039 119.912 119.950 -0.129 0.000 2.098 303 F HA 0.009 4.536 4.527 0.000 0.000 0.294 303 F C 1.441 177.189 175.800 -0.086 0.000 1.107 303 F CA 0.992 58.888 58.000 -0.174 0.000 1.234 303 F CB -0.689 38.095 39.000 -0.360 0.000 1.002 303 F HN -0.022 nan 8.300 nan 0.000 0.472 304 F N 1.316 120.945 119.950 -0.535 0.000 2.608 304 F HA -0.092 4.435 4.527 0.000 0.000 0.293 304 F C 2.043 177.541 175.800 -0.503 0.000 1.163 304 F CA 1.241 58.886 58.000 -0.592 0.000 1.488 304 F CB -1.744 37.136 39.000 -0.200 0.000 1.116 304 F HN 0.257 nan 8.300 nan 0.000 0.613 305 T N -4.855 109.530 114.554 -0.281 0.000 3.111 305 T HA 0.189 4.539 4.350 0.000 0.000 0.284 305 T C 0.584 175.036 174.700 -0.413 0.000 0.983 305 T CA 0.120 62.088 62.100 -0.219 0.000 0.900 305 T CB -0.497 68.434 68.868 0.105 0.000 1.132 305 T HN 0.099 nan 8.240 nan 0.000 0.531 306 S N 0.912 116.339 115.700 -0.455 0.000 2.601 306 S HA 0.371 4.841 4.470 0.000 0.000 0.271 306 S C 0.205 174.531 174.600 -0.458 0.000 1.305 306 S CA -0.356 57.669 58.200 -0.291 0.000 1.022 306 S CB 0.675 63.812 63.200 -0.106 0.000 0.940 306 S HN 0.496 nan 8.310 nan 0.000 0.525 307 H N -0.312 118.818 119.070 0.100 0.000 2.986 307 H HA 0.374 4.930 4.556 0.000 0.000 0.267 307 H C 0.114 175.347 175.328 -0.157 0.000 1.072 307 H CA -0.382 55.656 56.048 -0.017 0.000 1.202 307 H CB 0.032 29.757 29.762 -0.061 0.000 1.535 307 H HN 0.547 nan 8.280 nan 0.000 0.522 308 N N 1.167 119.870 118.700 0.005 0.000 2.483 308 N HA 0.108 4.848 4.740 0.000 0.000 0.264 308 N C 1.234 176.680 175.510 -0.106 0.000 1.197 308 N CA 1.384 54.348 53.050 -0.143 0.000 0.927 308 N CB 0.573 38.852 38.487 -0.346 0.000 1.065 308 N HN 0.639 nan 8.380 nan 0.000 0.461 309 G N 2.504 111.219 108.800 -0.141 0.000 2.179 309 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 309 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 309 G C 0.105 175.014 174.900 0.014 0.000 0.977 309 G CA 0.184 45.248 45.100 -0.060 0.000 0.641 309 G HN 0.508 nan 8.290 nan 0.000 0.533 310 M N 0.708 120.324 119.600 0.026 0.000 2.274 310 M HA 0.404 4.884 4.480 0.000 0.000 0.344 310 M C 0.810 177.248 176.300 0.230 0.000 1.161 310 M CA -0.165 55.219 55.300 0.139 0.000 1.126 310 M CB 0.866 33.588 32.600 0.203 0.000 1.522 310 M HN 0.294 nan 8.290 nan 0.000 0.461 311 Q N 0.445 120.403 119.800 0.263 0.000 2.256 311 Q HA 0.418 4.758 4.340 0.000 0.000 0.232 311 Q C -1.000 175.269 176.000 0.449 0.000 0.965 311 Q CA -0.546 55.468 55.803 0.351 0.000 0.908 311 Q CB 1.246 30.121 28.738 0.228 0.000 1.209 311 Q HN 0.476 nan 8.270 nan 0.000 0.489 312 F N 0.619 120.796 119.950 0.379 0.000 2.429 312 F HA 0.165 4.692 4.527 0.000 0.000 0.348 312 F C -0.329 175.592 175.800 0.202 0.000 1.109 312 F CA 0.374 58.436 58.000 0.103 0.000 1.232 312 F CB 0.907 39.877 39.000 -0.050 0.000 1.157 312 F HN 0.288 nan 8.300 nan 0.000 0.564 313 S N 2.059 117.454 115.700 -0.508 0.000 2.541 313 S HA 0.650 5.120 4.470 0.000 0.000 0.280 313 S C -0.668 173.791 174.600 -0.235 0.000 1.112 313 S CA -0.818 57.291 58.200 -0.152 0.000 0.925 313 S CB 1.841 64.978 63.200 -0.106 0.000 1.067 313 S HN 0.772 nan 8.310 nan 0.000 0.479 314 T N -0.961 113.599 114.554 0.009 0.000 2.887 314 T HA 0.505 4.855 4.350 0.000 0.000 0.292 314 T C 1.133 175.814 174.700 -0.033 0.000 1.087 314 T CA -1.106 60.983 62.100 -0.018 0.000 1.009 314 T CB 0.898 69.805 68.868 0.064 0.000 1.203 314 T HN 0.836 nan 8.240 nan 0.000 0.518 315 W N 1.794 123.128 121.300 0.057 0.000 2.364 315 W HA -0.084 4.576 4.660 0.000 0.000 0.281 315 W C 0.143 176.690 176.519 0.045 0.000 1.219 315 W CA 1.722 59.095 57.345 0.046 0.000 1.220 315 W CB -0.812 28.677 29.460 0.048 0.000 1.127 315 W HN 0.749 nan 8.180 nan 0.000 0.556 316 D N -0.396 119.354 120.400 -1.085 0.000 2.427 316 D HA 0.058 4.698 4.640 0.000 0.000 0.224 316 D C -0.350 175.656 176.300 -0.491 0.000 1.157 316 D CA -0.164 53.222 54.000 -1.022 0.000 0.828 316 D CB -0.929 38.833 40.800 -1.730 0.000 0.974 316 D HN -0.010 nan 8.370 nan 0.000 0.498 317 N N 0.891 119.404 118.700 -0.312 0.000 3.112 317 N HA -0.001 4.739 4.740 0.000 0.000 0.231 317 N C -0.380 175.029 175.510 -0.168 0.000 1.385 317 N CA -0.219 52.653 53.050 -0.297 0.000 0.790 317 N CB 1.298 39.517 38.487 -0.447 0.000 1.563 317 N HN -0.158 nan 8.380 nan 0.000 0.613 318 D N 1.220 121.537 120.400 -0.140 0.000 1.922 318 D HA -0.077 4.563 4.640 0.000 0.000 0.271 318 D C 0.205 176.474 176.300 -0.052 0.000 1.182 318 D CA 1.596 55.549 54.000 -0.079 0.000 1.033 318 D CB 0.162 40.913 40.800 -0.081 0.000 1.642 318 D HN 0.760 nan 8.370 nan 0.000 0.576 319 N N 0.286 118.956 118.700 -0.050 0.000 2.828 319 N HA -0.182 4.558 4.740 0.000 0.000 0.248 319 N C -0.809 174.728 175.510 0.044 0.000 1.044 319 N CA 0.756 53.802 53.050 -0.006 0.000 0.851 319 N CB -0.978 37.514 38.487 0.009 0.000 1.136 319 N HN 0.366 nan 8.380 nan 0.000 0.572 320 D N -0.161 120.263 120.400 0.040 0.000 2.332 320 D HA 0.262 4.902 4.640 0.000 0.000 0.252 320 D C 0.867 177.221 176.300 0.090 0.000 1.050 320 D CA -0.642 53.409 54.000 0.084 0.000 0.970 320 D CB 0.850 41.711 40.800 0.103 0.000 1.141 320 D HN -0.233 nan 8.370 nan 0.000 0.485 321 K N -0.021 120.456 120.400 0.129 0.000 2.365 321 K HA 0.033 4.354 4.320 0.000 0.000 0.199 321 K C 0.520 177.201 176.600 0.135 0.000 1.045 321 K CA -0.081 56.294 56.287 0.148 0.000 0.962 321 K CB -0.468 32.171 32.500 0.231 0.000 0.759 321 K HN 0.450 nan 8.250 nan 0.000 0.469 322 F N 3.808 123.710 119.950 -0.081 0.000 2.459 322 F HA -0.018 4.509 4.527 0.000 0.000 0.346 322 F C 1.136 176.879 175.800 -0.094 0.000 1.128 322 F CA -1.305 56.608 58.000 -0.146 0.000 1.268 322 F CB 0.707 39.611 39.000 -0.159 0.000 1.161 322 F HN 0.064 nan 8.300 nan 0.000 0.583 323 E N 3.038 123.064 120.200 -0.291 0.000 2.296 323 E HA 0.227 4.577 4.350 0.000 0.000 0.196 323 E C 0.544 176.633 176.600 -0.852 0.000 1.143 323 E CA 0.482 56.621 56.400 -0.435 0.000 1.145 323 E CB -0.343 29.254 29.700 -0.172 0.000 1.215 323 E HN 0.789 nan 8.360 nan 0.000 0.447 324 G N 1.127 109.002 108.800 -1.541 0.000 4.490 324 G HA2 0.009 3.969 3.960 0.000 0.000 0.233 324 G HA3 0.009 3.969 3.960 0.000 0.000 0.233 324 G C -0.128 174.393 174.900 -0.631 0.000 1.027 324 G CA -0.381 44.035 45.100 -1.140 0.000 0.829 324 G HN 0.301 nan 8.290 nan 0.000 0.343 325 N N -0.625 117.831 118.700 -0.408 0.000 2.413 325 N HA -0.190 4.550 4.740 0.000 0.000 0.282 325 N C 1.240 176.864 175.510 0.190 0.000 1.368 325 N CA 0.107 53.144 53.050 -0.022 0.000 0.627 325 N CB -1.007 37.475 38.487 -0.008 0.000 0.899 325 N HN 0.185 nan 8.380 nan 0.000 0.517 326 c N 1.957 120.727 118.600 0.282 0.000 2.462 326 c HA -0.071 4.499 4.570 0.000 0.000 0.278 326 c C 2.875 177.058 174.090 0.154 0.000 1.253 326 c CA 1.092 57.550 56.329 0.215 0.000 1.713 326 c CB -1.549 41.047 42.510 0.144 0.000 2.049 326 c HN 0.913 nan 8.230 nan 0.000 0.477 327 A N 1.074 123.971 122.820 0.127 0.000 1.915 327 A HA -0.322 3.998 4.320 0.000 0.000 0.220 327 A C 2.002 179.695 177.584 0.183 0.000 1.198 327 A CA 2.642 54.750 52.037 0.120 0.000 0.647 327 A CB -0.786 18.247 19.000 0.054 0.000 0.825 327 A HN 0.686 nan 8.150 nan 0.000 0.456 328 E N -0.195 120.128 120.200 0.204 0.000 2.051 328 E HA -0.218 4.132 4.350 0.000 0.000 0.192 328 E C 2.124 178.827 176.600 0.172 0.000 0.991 328 E CA 1.949 58.486 56.400 0.229 0.000 0.799 328 E CB -0.347 29.481 29.700 0.213 0.000 0.748 328 E HN 0.755 nan 8.360 nan 0.000 0.449 329 Q N -0.186 119.719 119.800 0.175 0.000 1.965 329 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 329 Q C 1.545 177.657 176.000 0.187 0.000 0.981 329 Q CA 1.472 57.387 55.803 0.187 0.000 0.834 329 Q CB -0.105 28.764 28.738 0.218 0.000 0.900 329 Q HN 0.310 nan 8.270 nan 0.000 0.426 330 D N -0.258 120.247 120.400 0.175 0.000 2.378 330 D HA 0.054 4.694 4.640 0.000 0.000 0.227 330 D C 0.188 176.617 176.300 0.216 0.000 1.012 330 D CA 0.743 54.858 54.000 0.193 0.000 0.905 330 D CB -0.213 40.661 40.800 0.123 0.000 0.895 330 D HN 0.423 nan 8.370 nan 0.000 0.532 331 G N 1.019 109.928 108.800 0.181 0.000 2.354 331 G HA2 -0.120 3.840 3.960 0.000 0.000 0.278 331 G HA3 -0.120 3.840 3.960 0.000 0.000 0.278 331 G C 0.279 175.280 174.900 0.169 0.000 0.953 331 G CA 0.762 45.958 45.100 0.160 0.000 1.346 331 G HN 0.551 nan 8.290 nan 0.000 0.467 332 S N -0.794 115.010 115.700 0.172 0.000 2.715 332 S HA 0.861 5.331 4.470 0.000 0.000 0.284 332 S C -0.149 174.417 174.600 -0.058 0.000 1.216 332 S CA 0.074 58.355 58.200 0.136 0.000 0.970 332 S CB 1.229 64.460 63.200 0.052 0.000 1.273 332 S HN 1.972 nan 8.310 nan 0.000 0.509 333 G N -0.050 108.535 108.800 -0.358 0.000 2.683 333 G HA2 0.610 4.570 3.960 0.000 0.000 0.299 333 G HA3 0.610 4.570 3.960 0.000 0.000 0.299 333 G C -1.451 173.023 174.900 -0.710 0.000 1.432 333 G CA -0.539 43.962 45.100 -0.997 0.000 0.978 333 G HN 0.662 nan 8.290 nan 0.000 0.513 334 W N 2.608 123.068 121.300 -1.401 0.000 2.895 334 W HA 0.383 5.043 4.660 0.000 0.000 0.377 334 W C -1.561 174.179 176.519 -1.298 0.000 1.191 334 W CA -1.263 55.343 57.345 -1.231 0.000 1.179 334 W CB 1.384 30.635 29.460 -0.349 0.000 1.469 334 W HN 0.526 nan 8.180 nan 0.000 0.577 335 W N 3.790 124.738 121.300 -0.585 0.000 2.228 335 W HA 0.415 5.075 4.660 0.000 0.000 0.364 335 W C 0.061 176.658 176.519 0.131 0.000 0.917 335 W CA -0.809 56.391 57.345 -0.242 0.000 1.513 335 W CB -0.452 28.876 29.460 -0.221 0.000 1.494 335 W HN -0.259 nan 8.180 nan 0.000 0.346 336 M N 2.746 122.513 119.600 0.279 0.000 2.202 336 M HA 0.194 4.674 4.480 0.000 0.000 0.316 336 M C 0.318 176.754 176.300 0.226 0.000 1.138 336 M CA -0.279 55.215 55.300 0.322 0.000 1.151 336 M CB 0.793 33.511 32.600 0.197 0.000 1.422 336 M HN 0.465 nan 8.290 nan 0.000 0.471 337 N N 0.926 119.700 118.700 0.123 0.000 2.824 337 N HA 0.117 4.857 4.740 0.000 0.000 0.224 337 N C -0.909 174.583 175.510 -0.031 0.000 1.418 337 N CA -0.154 52.914 53.050 0.031 0.000 0.743 337 N CB 0.285 38.689 38.487 -0.138 0.000 1.395 337 N HN 0.580 nan 8.380 nan 0.000 0.548 338 K N 1.671 122.072 120.400 0.001 0.000 3.071 338 K HA -0.227 4.093 4.320 0.000 0.000 0.265 338 K C -0.307 176.110 176.600 -0.306 0.000 1.060 338 K CA 1.229 57.406 56.287 -0.184 0.000 0.767 338 K CB -2.218 30.009 32.500 -0.455 0.000 1.241 338 K HN 0.830 nan 8.250 nan 0.000 0.486 339 c N -4.136 114.384 118.600 -0.134 0.000 0.168 339 c HA -0.130 4.440 4.570 0.000 0.000 0.017 339 c C 0.227 174.366 174.090 0.081 0.000 0.171 339 c CA 0.397 56.668 56.329 -0.096 0.000 0.499 339 c CB -1.409 40.873 42.510 -0.381 0.000 3.212 339 c HN 1.148 nan 8.230 nan 0.000 1.118 340 H N -1.062 117.986 119.070 -0.037 0.000 2.942 340 H HA 0.809 5.365 4.556 0.000 0.000 0.316 340 H C -0.128 175.282 175.328 0.137 0.000 1.323 340 H CA -0.038 56.179 56.048 0.282 0.000 1.144 340 H CB 1.153 31.150 29.762 0.392 0.000 1.866 340 H HN 1.315 nan 8.280 nan 0.000 0.545 341 A N -0.118 123.066 122.820 0.608 0.000 2.141 341 A HA 0.537 4.857 4.320 0.000 0.000 0.196 341 A C 0.809 178.587 177.584 0.323 0.000 1.502 341 A CA 0.446 52.783 52.037 0.500 0.000 1.075 341 A CB 0.063 19.324 19.000 0.434 0.000 1.217 341 A HN 0.990 nan 8.150 nan 0.000 0.477 342 G N -0.758 108.293 108.800 0.419 0.000 2.609 342 G HA2 0.529 4.489 3.960 0.000 0.000 0.308 342 G HA3 0.529 4.489 3.960 0.000 0.000 0.308 342 G C -1.176 173.829 174.900 0.175 0.000 1.369 342 G CA -0.120 45.085 45.100 0.176 0.000 0.958 342 G HN 0.308 nan 8.290 nan 0.000 0.499 343 H N 4.079 122.998 119.070 -0.251 0.000 2.490 343 H HA 0.157 4.713 4.556 0.000 0.000 0.230 343 H C 0.372 175.172 175.328 -0.879 0.000 1.417 343 H CA -0.458 54.995 56.048 -0.992 0.000 1.449 343 H CB 0.758 29.918 29.762 -1.003 0.000 1.649 343 H HN 0.372 nan 8.280 nan 0.000 0.519 344 L N 1.333 121.831 121.223 -1.207 0.000 2.610 344 L HA -0.004 4.336 4.340 0.000 0.000 0.232 344 L C 0.511 176.946 176.870 -0.726 0.000 1.149 344 L CA 0.497 54.915 54.840 -0.704 0.000 0.872 344 L CB -0.126 41.795 42.059 -0.229 0.000 0.992 344 L HN 0.357 nan 8.230 nan 0.000 0.447 345 N N 0.071 118.172 118.700 -0.999 0.000 2.282 345 N HA 0.140 4.880 4.740 0.000 0.000 0.240 345 N C 0.699 175.814 175.510 -0.658 0.000 1.182 345 N CA 0.007 52.694 53.050 -0.604 0.000 0.874 345 N CB 0.729 39.198 38.487 -0.029 0.000 1.126 345 N HN 0.117 nan 8.380 nan 0.000 0.516 346 G N -0.335 107.867 108.800 -0.996 0.000 2.653 346 G HA2 0.284 4.244 3.960 0.000 0.000 0.265 346 G HA3 0.284 4.244 3.960 0.000 0.000 0.265 346 G C 0.105 174.843 174.900 -0.269 0.000 1.237 346 G CA -0.349 44.315 45.100 -0.727 0.000 0.946 346 G HN 0.005 nan 8.290 nan 0.000 0.522 347 V N -0.260 119.574 119.914 -0.134 0.000 2.843 347 V HA 0.034 4.154 4.120 0.000 0.000 0.305 347 V C -0.223 175.686 176.094 -0.309 0.000 1.065 347 V CA 0.043 62.205 62.300 -0.229 0.000 1.116 347 V CB 0.878 32.467 31.823 -0.389 0.000 0.968 347 V HN 0.507 nan 8.190 nan 0.000 0.487 348 Y N 4.551 124.618 120.300 -0.388 0.000 2.425 348 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 348 Y C -0.525 175.149 175.900 -0.377 0.000 0.976 348 Y CA -0.383 57.567 58.100 -0.250 0.000 1.190 348 Y CB 0.430 38.824 38.460 -0.110 0.000 1.136 348 Y HN 0.551 nan 8.280 nan 0.000 0.517 349 Y N 3.887 124.017 120.300 -0.283 0.000 2.328 349 Y HA 0.292 4.842 4.550 0.000 0.000 0.337 349 Y C 0.118 175.802 175.900 -0.360 0.000 1.008 349 Y CA -0.874 57.070 58.100 -0.260 0.000 1.129 349 Y CB 1.159 39.404 38.460 -0.358 0.000 1.185 349 Y HN 0.497 nan 8.280 nan 0.000 0.476 350 Q N 1.357 121.080 119.800 -0.128 0.000 2.313 350 Q HA 0.410 4.750 4.340 0.000 0.000 0.266 350 Q C 0.957 176.417 176.000 -0.901 0.000 0.989 350 Q CA 1.396 56.969 55.803 -0.384 0.000 0.890 350 Q CB 0.735 29.440 28.738 -0.054 0.000 1.200 350 Q HN 0.949 nan 8.270 nan 0.000 0.396 351 G N 1.875 109.446 108.800 -2.048 0.000 2.217 351 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 351 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 351 G C 0.805 174.705 174.900 -1.667 0.000 0.990 351 G CA 0.352 44.561 45.100 -1.484 0.000 0.627 351 G HN 1.568 nan 8.290 nan 0.000 0.522 352 G N -1.372 106.321 108.800 -1.845 0.000 3.586 352 G HA2 -0.117 3.843 3.960 0.000 0.000 0.212 352 G HA3 -0.117 3.843 3.960 0.000 0.000 0.212 352 G C 0.565 175.146 174.900 -0.531 0.000 1.411 352 G CA 0.791 45.163 45.100 -1.213 0.000 0.898 352 G HN 1.776 nan 8.290 nan 0.000 0.575 353 T N 2.812 117.219 114.554 -0.244 0.000 2.799 353 T HA 0.538 4.888 4.350 0.000 0.000 0.296 353 T C -0.066 174.641 174.700 0.011 0.000 0.947 353 T CA 0.976 63.080 62.100 0.008 0.000 1.141 353 T CB 0.398 69.286 68.868 0.034 0.000 0.891 353 T HN 0.928 nan 8.240 nan 0.000 0.533 354 Y N 0.532 120.730 120.300 -0.170 0.000 2.693 354 Y HA 0.844 5.394 4.550 0.000 0.000 0.331 354 Y C -0.174 175.588 175.900 -0.229 0.000 1.092 354 Y CA -1.744 56.185 58.100 -0.285 0.000 1.131 354 Y CB 0.988 39.001 38.460 -0.745 0.000 1.318 354 Y HN 0.603 nan 8.280 nan 0.000 0.510 355 S N -0.746 114.833 115.700 -0.203 0.000 2.618 355 S HA 0.320 4.790 4.470 0.000 0.000 0.277 355 S C 0.253 174.683 174.600 -0.284 0.000 1.138 355 S CA -0.780 57.131 58.200 -0.481 0.000 0.844 355 S CB 2.127 65.116 63.200 -0.351 0.000 1.127 355 S HN 0.959 nan 8.310 nan 0.000 0.474 356 K N 0.469 120.592 120.400 -0.461 0.000 2.160 356 K HA -0.155 4.165 4.320 0.000 0.000 0.206 356 K C 1.980 178.550 176.600 -0.051 0.000 1.047 356 K CA 1.691 57.892 56.287 -0.144 0.000 0.930 356 K CB -0.773 31.584 32.500 -0.239 0.000 0.720 356 K HN 0.727 nan 8.250 nan 0.000 0.450 357 A N 0.437 123.200 122.820 -0.095 0.000 1.930 357 A HA -0.101 4.219 4.320 0.000 0.000 0.217 357 A C 2.132 179.726 177.584 0.017 0.000 1.175 357 A CA 1.829 53.840 52.037 -0.044 0.000 0.627 357 A CB -0.513 18.448 19.000 -0.064 0.000 0.815 357 A HN 0.377 nan 8.150 nan 0.000 0.443 358 S N -0.010 115.715 115.700 0.042 0.000 2.370 358 S HA -0.090 4.380 4.470 0.000 0.000 0.226 358 S C 1.409 176.116 174.600 0.178 0.000 1.033 358 S CA 1.272 59.542 58.200 0.117 0.000 1.011 358 S CB -0.873 62.417 63.200 0.150 0.000 0.852 358 S HN 0.864 nan 8.310 nan 0.000 0.457 359 T N 1.150 115.832 114.554 0.213 0.000 2.926 359 T HA 0.170 4.520 4.350 0.000 0.000 0.307 359 T C -1.309 173.482 174.700 0.151 0.000 1.059 359 T CA -1.422 60.825 62.100 0.246 0.000 1.122 359 T CB 0.819 69.878 68.868 0.318 0.000 0.972 359 T HN 0.032 nan 8.240 nan 0.000 0.545 360 P HA -0.088 nan 4.420 nan 0.000 0.210 360 P C 1.125 178.469 177.300 0.073 0.000 1.191 360 P CA 1.182 64.338 63.100 0.094 0.000 0.917 360 P CB 0.080 31.838 31.700 0.097 0.000 0.778 361 N N -0.727 118.037 118.700 0.106 0.000 2.550 361 N HA -0.027 4.713 4.740 0.000 0.000 0.186 361 N C 1.495 176.946 175.510 -0.098 0.000 1.110 361 N CA 1.293 54.390 53.050 0.078 0.000 0.912 361 N CB 0.020 38.648 38.487 0.236 0.000 0.968 361 N HN 0.371 nan 8.380 nan 0.000 0.448 362 G N 0.262 109.043 108.800 -0.033 0.000 2.284 362 G HA2 -0.270 3.690 3.960 0.000 0.000 0.230 362 G HA3 -0.270 3.690 3.960 0.000 0.000 0.230 362 G C -0.099 174.790 174.900 -0.018 0.000 1.021 362 G CA -0.134 44.899 45.100 -0.111 0.000 0.619 362 G HN 0.319 nan 8.290 nan 0.000 0.510 363 Y N 3.120 123.503 120.300 0.140 0.000 2.300 363 Y HA 0.444 4.994 4.550 0.000 0.000 0.328 363 Y C 1.013 177.013 175.900 0.168 0.000 1.270 363 Y CA -0.597 57.564 58.100 0.102 0.000 1.352 363 Y CB 0.401 38.844 38.460 -0.027 0.000 1.286 363 Y HN 0.321 nan 8.280 nan 0.000 0.536 364 D N 0.603 121.127 120.400 0.206 0.000 2.424 364 D HA -0.015 4.625 4.640 0.000 0.000 0.244 364 D C -0.259 176.208 176.300 0.278 0.000 1.134 364 D CA -0.206 53.906 54.000 0.186 0.000 0.881 364 D CB 0.560 41.132 40.800 -0.380 0.000 1.191 364 D HN 0.947 nan 8.370 nan 0.000 0.445 365 N N 0.610 119.561 118.700 0.420 0.000 2.110 365 N HA 0.147 4.887 4.740 0.000 0.000 0.230 365 N C 0.702 176.441 175.510 0.382 0.000 1.353 365 N CA -0.823 52.451 53.050 0.374 0.000 0.807 365 N CB 0.441 39.128 38.487 0.334 0.000 1.244 365 N HN 0.391 nan 8.380 nan 0.000 0.504 366 G N 1.097 110.060 108.800 0.271 0.000 2.611 366 G HA2 0.335 4.295 3.960 0.000 0.000 0.273 366 G HA3 0.335 4.295 3.960 0.000 0.000 0.273 366 G C 0.030 175.013 174.900 0.140 0.000 1.305 366 G CA -0.658 44.495 45.100 0.088 0.000 1.010 366 G HN 0.246 nan 8.290 nan 0.000 0.509 367 I N 1.344 121.924 120.570 0.018 0.000 2.270 367 I HA 0.160 4.330 4.170 0.000 0.000 0.300 367 I C 0.596 176.786 176.117 0.121 0.000 1.186 367 I CA 0.149 61.413 61.300 -0.059 0.000 1.431 367 I CB -0.659 37.267 38.000 -0.124 0.000 1.485 367 I HN 0.297 nan 8.210 nan 0.000 0.650 368 I N 2.253 122.947 120.570 0.207 0.000 2.664 368 I HA 0.471 4.641 4.170 0.000 0.000 0.308 368 I C -0.692 175.657 176.117 0.387 0.000 0.984 368 I CA -0.464 61.025 61.300 0.315 0.000 1.213 368 I CB 2.209 40.393 38.000 0.307 0.000 1.379 368 I HN 0.611 nan 8.210 nan 0.000 0.501 369 W N 5.686 127.086 121.300 0.167 0.000 1.851 369 W HA 0.408 5.068 4.660 0.000 0.000 0.303 369 W C 0.563 177.120 176.519 0.062 0.000 0.969 369 W CA -0.174 57.240 57.345 0.114 0.000 1.537 369 W CB 1.433 30.951 29.460 0.097 0.000 1.682 369 W HN 0.990 nan 8.180 nan 0.000 0.367 370 A N 1.554 124.253 122.820 -0.202 0.000 1.935 370 A HA -0.406 3.914 4.320 0.000 0.000 0.224 370 A C 1.967 179.078 177.584 -0.789 0.000 1.324 370 A CA 3.516 55.215 52.037 -0.562 0.000 0.686 370 A CB -1.355 17.165 19.000 -0.800 0.000 0.837 370 A HN 0.704 nan 8.150 nan 0.000 0.481 371 T N -6.273 107.847 114.554 -0.722 0.000 3.219 371 T HA -0.071 4.279 4.350 0.000 0.000 0.264 371 T C 0.946 175.687 174.700 0.067 0.000 1.178 371 T CA 1.460 63.335 62.100 -0.375 0.000 1.057 371 T CB -0.248 68.486 68.868 -0.222 0.000 0.919 371 T HN 0.695 nan 8.240 nan 0.000 0.545 372 W N 0.603 121.865 121.300 -0.064 0.000 3.520 372 W HA 0.455 5.115 4.660 0.000 0.000 0.223 372 W C 0.047 176.570 176.519 0.007 0.000 1.110 372 W CA -0.209 57.182 57.345 0.077 0.000 1.552 372 W CB 0.933 30.559 29.460 0.277 0.000 0.775 372 W HN -0.143 nan 8.180 nan 0.000 0.794 373 K N -0.348 120.097 120.400 0.076 0.000 2.430 373 K HA 0.298 4.618 4.320 0.000 0.000 0.268 373 K C -0.561 176.025 176.600 -0.025 0.000 1.043 373 K CA -0.663 55.560 56.287 -0.107 0.000 0.899 373 K CB 1.016 33.497 32.500 -0.033 0.000 1.472 373 K HN -0.355 nan 8.250 nan 0.000 0.451 374 T N 0.429 114.990 114.554 0.011 0.000 2.860 374 T HA 0.078 4.428 4.350 0.000 0.000 0.299 374 T C 1.246 176.011 174.700 0.109 0.000 1.045 374 T CA -0.050 62.088 62.100 0.063 0.000 1.071 374 T CB 0.437 69.375 68.868 0.116 0.000 0.985 374 T HN 0.578 nan 8.240 nan 0.000 0.537 375 R N 1.767 122.284 120.500 0.028 0.000 2.357 375 R HA 0.011 4.351 4.340 0.000 0.000 0.202 375 R C 0.648 176.694 176.300 -0.424 0.000 1.047 375 R CA 0.736 56.759 56.100 -0.128 0.000 1.034 375 R CB 0.059 30.193 30.300 -0.276 0.000 0.875 375 R HN 0.568 nan 8.270 nan 0.000 0.473 376 W N 0.233 121.487 121.300 -0.075 0.000 2.693 376 W HA 0.254 4.914 4.660 0.000 0.000 0.415 376 W C -1.050 175.357 176.519 -0.188 0.000 0.932 376 W CA -1.057 55.974 57.345 -0.524 0.000 2.200 376 W CB 0.205 29.345 29.460 -0.534 0.000 1.188 376 W HN 0.001 nan 8.180 nan 0.000 0.665 377 Y N 1.104 121.529 120.300 0.209 0.000 2.402 377 Y HA 0.354 4.904 4.550 0.000 0.000 0.325 377 Y C -0.116 176.006 175.900 0.370 0.000 1.009 377 Y CA -0.544 57.719 58.100 0.271 0.000 1.278 377 Y CB 0.940 39.491 38.460 0.152 0.000 1.105 377 Y HN -0.219 nan 8.280 nan 0.000 0.476 378 S N 7.111 122.865 115.700 0.090 0.000 2.499 378 S HA 0.412 4.882 4.470 0.000 0.000 0.275 378 S C 0.180 174.790 174.600 0.015 0.000 1.257 378 S CA -0.877 57.368 58.200 0.076 0.000 1.050 378 S CB 0.071 63.291 63.200 0.033 0.000 0.937 378 S HN 0.645 nan 8.310 nan 0.000 0.490 379 M N 4.206 123.876 119.600 0.117 0.000 2.228 379 M HA 0.138 4.618 4.480 0.000 0.000 0.303 379 M C 1.517 177.729 176.300 -0.146 0.000 1.099 379 M CA 0.504 55.873 55.300 0.115 0.000 1.171 379 M CB -0.185 32.468 32.600 0.089 0.000 1.412 379 M HN 0.806 nan 8.290 nan 0.000 0.447 380 K N 0.648 120.711 120.400 -0.562 0.000 2.128 380 K HA 0.060 4.380 4.320 0.000 0.000 0.202 380 K C -0.094 176.210 176.600 -0.493 0.000 1.050 380 K CA 1.051 56.576 56.287 -1.270 0.000 0.966 380 K CB 0.589 32.102 32.500 -1.645 0.000 0.759 380 K HN 0.519 nan 8.250 nan 0.000 0.454 381 K N -0.155 120.066 120.400 -0.298 0.000 2.482 381 K HA 0.327 4.647 4.320 0.000 0.000 0.257 381 K C -1.384 175.109 176.600 -0.178 0.000 0.969 381 K CA -0.763 55.418 56.287 -0.176 0.000 0.842 381 K CB 2.419 34.807 32.500 -0.186 0.000 1.359 381 K HN -0.192 nan 8.250 nan 0.000 0.441 382 T N 0.556 115.000 114.554 -0.185 0.000 2.982 382 T HA 0.412 4.762 4.350 0.000 0.000 0.321 382 T C -1.654 172.894 174.700 -0.254 0.000 1.229 382 T CA -0.585 61.376 62.100 -0.232 0.000 1.044 382 T CB 1.843 70.582 68.868 -0.215 0.000 1.184 382 T HN 0.653 nan 8.240 nan 0.000 0.477 383 T N 2.843 117.219 114.554 -0.298 0.000 3.105 383 T HA 0.663 5.013 4.350 0.000 0.000 0.321 383 T C -1.515 172.959 174.700 -0.376 0.000 1.135 383 T CA -0.671 61.236 62.100 -0.321 0.000 1.053 383 T CB 0.824 69.524 68.868 -0.280 0.000 1.133 383 T HN 0.503 nan 8.240 nan 0.000 0.463 384 M N 5.525 124.838 119.600 -0.479 0.000 2.046 384 M HA 0.455 4.935 4.480 0.000 0.000 0.309 384 M C -0.428 175.477 176.300 -0.658 0.000 0.935 384 M CA -0.752 54.180 55.300 -0.614 0.000 0.915 384 M CB 1.780 33.821 32.600 -0.932 0.000 1.474 384 M HN 0.607 nan 8.290 nan 0.000 0.415 385 K N 3.856 124.081 120.400 -0.292 0.000 2.340 385 K HA 0.947 5.267 4.320 0.000 0.000 0.244 385 K C -0.977 175.807 176.600 0.308 0.000 0.973 385 K CA -0.953 55.347 56.287 0.022 0.000 0.828 385 K CB 2.535 35.033 32.500 -0.003 0.000 1.226 385 K HN 0.758 nan 8.250 nan 0.000 0.437 386 I N -1.560 119.283 120.570 0.455 0.000 2.934 386 I HA 0.721 4.891 4.170 0.000 0.000 0.306 386 I C -1.100 175.235 176.117 0.363 0.000 1.110 386 I CA -1.266 60.269 61.300 0.393 0.000 1.019 386 I CB 2.062 40.176 38.000 0.189 0.000 1.227 386 I HN 0.823 nan 8.210 nan 0.000 0.434 387 I N 2.939 123.670 120.570 0.268 0.000 2.908 387 I HA 0.455 4.625 4.170 0.000 0.000 0.300 387 I C -2.800 173.364 176.117 0.078 0.000 1.385 387 I CA -2.085 59.228 61.300 0.021 0.000 1.004 387 I CB 3.372 40.921 38.000 -0.752 0.000 1.309 387 I HN 0.417 nan 8.210 nan 0.000 0.449 388 P HA 0.023 nan 4.420 nan 0.000 0.262 388 P C 0.263 177.505 177.300 -0.097 0.000 1.199 388 P CA 0.159 63.032 63.100 -0.379 0.000 0.763 388 P CB 0.165 31.633 31.700 -0.386 0.000 0.790 389 F N 5.647 125.491 119.950 -0.177 0.000 2.085 389 F HA -0.307 4.220 4.527 0.000 0.000 0.299 389 F C 1.919 177.663 175.800 -0.094 0.000 1.096 389 F CA 2.056 60.005 58.000 -0.086 0.000 1.227 389 F CB -0.955 38.026 39.000 -0.031 0.000 0.983 389 F HN 0.421 nan 8.300 nan 0.000 0.482 390 N N 0.165 118.759 118.700 -0.177 0.000 2.430 390 N HA -0.214 4.526 4.740 0.000 0.000 0.186 390 N C 1.271 176.641 175.510 -0.233 0.000 1.032 390 N CA 0.767 53.653 53.050 -0.274 0.000 0.893 390 N CB -0.540 37.842 38.487 -0.176 0.000 0.957 390 N HN 0.283 nan 8.380 nan 0.000 0.442 391 R N -0.269 120.112 120.500 -0.198 0.000 2.319 391 R HA 0.143 4.483 4.340 0.000 0.000 0.204 391 R C 0.687 176.887 176.300 -0.166 0.000 0.954 391 R CA 0.025 56.011 56.100 -0.191 0.000 1.066 391 R CB -0.032 30.121 30.300 -0.245 0.000 0.991 391 R HN 0.291 nan 8.270 nan 0.000 0.486 392 L N -1.055 120.060 121.223 -0.179 0.000 2.694 392 L HA 0.048 4.388 4.340 0.000 0.000 0.228 392 L C 1.869 178.640 176.870 -0.166 0.000 1.048 392 L CA 1.243 56.013 54.840 -0.117 0.000 0.887 392 L CB -0.472 41.593 42.059 0.009 0.000 1.265 392 L HN 0.036 nan 8.230 nan 0.000 0.492 393 T N -2.224 112.130 114.554 -0.333 0.000 3.320 393 T HA 0.092 4.442 4.350 0.000 0.000 0.258 393 T C 1.339 175.938 174.700 -0.168 0.000 1.176 393 T CA 0.538 62.466 62.100 -0.287 0.000 1.037 393 T CB -0.585 68.017 68.868 -0.443 0.000 0.958 393 T HN 0.206 nan 8.240 nan 0.000 0.545 394 I N 0.332 120.820 120.570 -0.137 0.000 4.906 394 I HA -0.381 3.789 4.170 0.000 0.000 0.038 394 I C 2.110 178.170 176.117 -0.096 0.000 0.635 394 I CA 1.599 62.842 61.300 -0.094 0.000 0.213 394 I CB -1.908 36.055 38.000 -0.063 0.000 0.323 394 I HN 0.607 nan 8.210 nan 0.000 0.150 395 G N 0.057 108.812 108.800 -0.076 0.000 5.306 395 G HA2 -0.369 3.591 3.960 0.000 0.000 0.318 395 G HA3 -0.369 3.591 3.960 0.000 0.000 0.318 395 G C 0.339 175.205 174.900 -0.055 0.000 1.413 395 G CA 1.711 46.770 45.100 -0.068 0.000 0.981 395 G HN 1.034 nan 8.290 nan 0.000 0.788 396 E N -1.942 118.222 120.200 -0.060 0.000 4.160 396 E HA 0.448 4.798 4.350 0.000 0.000 0.166 396 E C 0.626 177.192 176.600 -0.055 0.000 1.288 396 E CA 0.679 57.049 56.400 -0.050 0.000 0.831 396 E CB 0.106 29.780 29.700 -0.043 0.000 2.706 396 E HN 2.001 nan 8.360 nan 0.000 0.730 397 G N 1.636 110.403 108.800 -0.054 0.000 2.761 397 G HA2 0.147 4.107 3.960 0.000 0.000 0.230 397 G HA3 0.147 4.107 3.960 0.000 0.000 0.230 397 G C -0.358 174.514 174.900 -0.048 0.000 1.659 397 G CA 0.260 45.326 45.100 -0.056 0.000 0.998 397 G HN 0.284 nan 8.290 nan 0.000 0.506 398 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 398 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 398 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 398 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 398 Q HN 0.000 nan 8.270 nan 0.000 0.481