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 3f0y_1_G DATA FIRST_RESID 127 DATA SEQUENCE IDDNINTLWT GVNPTEANCQ MMDSSESNDC KLILTLVKTG ALVTAFVYVI DATA SEQUENCE GVSNNFNMLT TYRNINFTAE LFFDSAGNLL TSLSSLKTPL NHKSGQNMAT DATA SEQUENCE GAITNAKSFM PSTTAYPFNN NSREKENYIY GTCHYTASDH TAFPIDISVM DATA SEQUENCE LNQRAIRADT SYCIRITWSW NTGDAPEGQT SATTLVTSPF TFYYIREDD 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 127 I HA 0.000 nan 4.170 nan 0.000 0.288 127 I C 0.000 176.084 176.117 -0.055 0.000 1.063 127 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 127 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 128 D N 5.125 125.487 120.400 -0.063 0.000 2.338 128 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 128 D C 0.834 177.074 176.300 -0.101 0.000 1.237 128 D CA 0.399 54.354 54.000 -0.074 0.000 0.883 128 D CB 1.162 41.918 40.800 -0.073 0.000 1.087 128 D HN 0.598 nan 8.370 nan 0.000 0.485 129 D N 2.991 123.335 120.400 -0.093 0.000 2.218 129 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 129 D C 1.164 177.379 176.300 -0.140 0.000 0.976 129 D CA 0.838 54.774 54.000 -0.107 0.000 0.853 129 D CB 0.184 40.928 40.800 -0.093 0.000 0.939 129 D HN 0.325 nan 8.370 nan 0.000 0.481 130 N N 0.367 118.980 118.700 -0.145 0.000 2.272 130 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 130 N C 1.924 177.278 175.510 -0.259 0.000 1.014 130 N CA 0.938 53.883 53.050 -0.175 0.000 0.870 130 N CB -0.315 38.103 38.487 -0.114 0.000 0.975 130 N HN 0.583 nan 8.380 nan 0.000 0.433 131 I N -2.304 118.050 120.570 -0.361 0.000 3.564 131 I HA 0.031 4.201 4.170 -0.000 0.000 0.294 131 I C 0.631 176.594 176.117 -0.255 0.000 1.289 131 I CA 0.744 61.596 61.300 -0.746 0.000 1.325 131 I CB -0.331 37.303 38.000 -0.610 0.000 1.039 131 I HN -0.115 nan 8.210 nan 0.000 0.474 132 N N 0.609 119.245 118.700 -0.107 0.000 2.467 132 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 132 N C -0.232 175.396 175.510 0.197 0.000 1.106 132 N CA 0.355 53.416 53.050 0.018 0.000 0.892 132 N CB 0.306 38.749 38.487 -0.074 0.000 0.969 132 N HN 0.307 nan 8.380 nan 0.000 0.454 133 T N 0.875 115.482 114.554 0.088 0.000 2.797 133 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 133 T C -1.106 173.540 174.700 -0.091 0.000 0.991 133 T CA -0.497 61.585 62.100 -0.031 0.000 0.979 133 T CB 1.934 70.578 68.868 -0.373 0.000 0.943 133 T HN -0.120 nan 8.240 nan 0.000 0.444 134 L N 6.201 127.215 121.223 -0.349 0.000 2.319 134 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 134 L C -1.431 175.422 176.870 -0.029 0.000 1.005 134 L CA -0.285 54.278 54.840 -0.462 0.000 0.828 134 L CB 0.625 41.927 42.059 -1.262 0.000 1.227 134 L HN 0.778 nan 8.230 nan 0.000 0.415 135 W N 2.839 124.063 121.300 -0.127 0.000 3.003 135 W HA 0.517 5.177 4.660 0.000 0.000 0.362 135 W C 0.048 176.551 176.519 -0.025 0.000 1.213 135 W CA -0.472 56.848 57.345 -0.041 0.000 1.157 135 W CB 0.326 29.787 29.460 0.002 0.000 1.493 135 W HN 0.477 nan 8.180 nan 0.000 0.589 136 T N -0.655 113.851 114.554 -0.079 0.000 3.100 136 T HA 0.444 4.794 4.350 -0.000 0.000 0.253 136 T C 0.987 175.353 174.700 -0.558 0.000 1.118 136 T CA 0.851 62.804 62.100 -0.246 0.000 1.058 136 T CB -0.659 68.105 68.868 -0.174 0.000 0.953 136 T HN 1.933 nan 8.240 nan 0.000 0.515 137 G N 0.678 108.673 108.800 -1.342 0.000 2.795 137 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.664 137 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.664 137 G C -0.726 173.588 174.900 -0.976 0.000 1.381 137 G CA -0.635 43.594 45.100 -1.453 0.000 0.853 137 G HN 0.661 nan 8.290 nan 0.000 0.545 138 V N 1.182 120.680 119.914 -0.694 0.000 2.439 138 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 138 V C 0.960 176.953 176.094 -0.168 0.000 1.039 138 V CA 0.449 62.564 62.300 -0.308 0.000 0.913 138 V CB 1.329 33.078 31.823 -0.123 0.000 0.983 138 V HN 1.660 nan 8.190 nan 0.000 0.460 139 N N 3.954 122.596 118.700 -0.097 0.000 2.652 139 N HA -0.137 4.603 4.740 -0.000 0.000 0.281 139 N C -2.462 172.998 175.510 -0.082 0.000 1.084 139 N CA 0.027 53.042 53.050 -0.058 0.000 0.775 139 N CB -0.562 37.925 38.487 -0.000 0.000 0.923 139 N HN 0.504 nan 8.380 nan 0.000 0.558 140 P HA 0.027 nan 4.420 nan 0.000 0.267 140 P C 0.922 178.181 177.300 -0.067 0.000 1.200 140 P CA -0.118 62.921 63.100 -0.101 0.000 0.772 140 P CB 0.517 32.148 31.700 -0.116 0.000 0.855 141 T N -0.059 114.463 114.554 -0.054 0.000 2.746 141 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 141 T C 0.624 175.301 174.700 -0.039 0.000 1.039 141 T CA 1.395 63.472 62.100 -0.038 0.000 1.142 141 T CB -0.162 68.688 68.868 -0.030 0.000 0.866 141 T HN 0.462 nan 8.240 nan 0.000 0.444 142 E N 0.545 120.716 120.200 -0.048 0.000 2.221 142 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 142 E C -0.481 176.080 176.600 -0.065 0.000 0.933 142 E CA -0.789 55.581 56.400 -0.049 0.000 0.809 142 E CB 1.374 31.047 29.700 -0.044 0.000 1.190 142 E HN 0.248 nan 8.360 nan 0.000 0.406 143 A N 2.391 125.170 122.820 -0.069 0.000 2.566 143 A HA -0.028 4.292 4.320 -0.000 0.000 0.245 143 A C 0.775 178.303 177.584 -0.094 0.000 1.056 143 A CA 0.026 52.007 52.037 -0.093 0.000 0.757 143 A CB -0.384 18.555 19.000 -0.101 0.000 0.979 143 A HN 0.624 nan 8.150 nan 0.000 0.508 144 N N 0.775 119.410 118.700 -0.108 0.000 2.205 144 N HA 0.112 4.852 4.740 -0.000 0.000 0.201 144 N C -0.318 175.132 175.510 -0.099 0.000 1.128 144 N CA 0.201 53.194 53.050 -0.096 0.000 0.867 144 N CB 0.039 38.467 38.487 -0.098 0.000 0.996 144 N HN 0.509 nan 8.380 nan 0.000 0.503 145 C N 0.405 119.629 119.300 -0.127 0.000 2.686 145 C HA 0.480 4.940 4.460 -0.000 0.000 0.318 145 C C -1.285 173.605 174.990 -0.167 0.000 1.160 145 C CA -0.647 58.290 59.018 -0.135 0.000 1.396 145 C CB 1.113 28.761 27.740 -0.154 0.000 1.924 145 C HN 0.466 nan 8.230 nan 0.000 0.471 146 Q N 4.645 124.366 119.800 -0.131 0.000 2.506 146 Q HA 0.274 4.614 4.340 -0.000 0.000 0.242 146 Q C 0.481 176.402 176.000 -0.132 0.000 1.060 146 Q CA -0.429 55.291 55.803 -0.137 0.000 0.826 146 Q CB 1.093 29.782 28.738 -0.082 0.000 1.169 146 Q HN 0.910 nan 8.270 nan 0.000 0.521 147 M N 2.748 122.206 119.600 -0.236 0.000 2.132 147 M HA 0.045 4.525 4.480 -0.000 0.000 0.263 147 M C -0.142 176.130 176.300 -0.047 0.000 1.065 147 M CA 1.495 56.691 55.300 -0.172 0.000 1.122 147 M CB 0.446 32.776 32.600 -0.449 0.000 1.365 147 M HN 0.488 nan 8.290 nan 0.000 0.411 148 M N 0.710 120.267 119.600 -0.072 0.000 2.238 148 M HA 0.194 4.674 4.480 -0.000 0.000 0.350 148 M C 0.467 176.762 176.300 -0.008 0.000 1.138 148 M CA -0.389 54.912 55.300 0.002 0.000 1.040 148 M CB 0.459 33.073 32.600 0.024 0.000 1.639 148 M HN 0.006 nan 8.290 nan 0.000 0.451 149 D N 1.410 121.816 120.400 0.010 0.000 2.158 149 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 149 D C 1.689 177.985 176.300 -0.005 0.000 0.995 149 D CA 1.848 55.850 54.000 0.004 0.000 0.846 149 D CB 0.046 40.852 40.800 0.011 0.000 0.941 149 D HN 0.733 nan 8.370 nan 0.000 0.456 150 S N -0.537 115.159 115.700 -0.005 0.000 2.489 150 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 150 S C 1.095 175.688 174.600 -0.012 0.000 0.995 150 S CA -0.192 58.003 58.200 -0.009 0.000 0.934 150 S CB -0.021 63.173 63.200 -0.009 0.000 0.771 150 S HN -0.090 nan 8.310 nan 0.000 0.522 151 S N 2.812 118.502 115.700 -0.017 0.000 2.560 151 S HA 0.060 4.529 4.470 -0.000 0.000 0.284 151 S C 1.404 175.989 174.600 -0.025 0.000 1.327 151 S CA -0.058 58.128 58.200 -0.024 0.000 1.055 151 S CB 0.797 63.970 63.200 -0.045 0.000 0.868 151 S HN 0.724 nan 8.310 nan 0.000 0.506 152 E N 1.447 121.634 120.200 -0.022 0.000 2.338 152 E HA -0.067 4.282 4.350 -0.000 0.000 0.197 152 E C 0.626 177.211 176.600 -0.026 0.000 1.007 152 E CA 0.782 57.170 56.400 -0.020 0.000 0.849 152 E CB 0.040 29.730 29.700 -0.016 0.000 0.774 152 E HN 0.550 nan 8.360 nan 0.000 0.506 153 S N -0.543 115.136 115.700 -0.035 0.000 2.757 153 S HA 0.270 4.740 4.470 -0.000 0.000 0.285 153 S C -0.783 173.780 174.600 -0.062 0.000 1.196 153 S CA -1.121 57.054 58.200 -0.042 0.000 0.856 153 S CB 0.372 63.549 63.200 -0.038 0.000 1.212 153 S HN 0.030 nan 8.310 nan 0.000 0.516 154 N N 2.431 121.089 118.700 -0.070 0.000 2.357 154 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 154 N C -0.037 175.401 175.510 -0.119 0.000 1.250 154 N CA 0.706 53.696 53.050 -0.100 0.000 0.862 154 N CB 0.256 38.687 38.487 -0.093 0.000 1.066 154 N HN 0.776 nan 8.380 nan 0.000 0.468 155 D N -1.242 119.047 120.400 -0.184 0.000 2.469 155 D HA 0.124 4.764 4.640 -0.000 0.000 0.213 155 D C 0.314 176.428 176.300 -0.310 0.000 1.135 155 D CA -0.326 53.550 54.000 -0.208 0.000 0.834 155 D CB -0.378 40.296 40.800 -0.210 0.000 1.009 155 D HN 0.509 nan 8.370 nan 0.000 0.507 156 C N -1.314 117.783 119.300 -0.338 0.000 3.306 156 C HA 0.692 5.152 4.460 -0.000 0.000 0.335 156 C C -1.554 173.295 174.990 -0.235 0.000 1.382 156 C CA -1.363 57.449 59.018 -0.344 0.000 1.254 156 C CB 1.360 28.691 27.740 -0.682 0.000 1.555 156 C HN -0.023 nan 8.230 nan 0.000 0.463 157 K N 1.147 121.435 120.400 -0.187 0.000 2.281 157 K HA 0.585 4.905 4.320 -0.000 0.000 0.272 157 K C -1.032 175.447 176.600 -0.201 0.000 1.048 157 K CA -0.362 55.825 56.287 -0.166 0.000 0.898 157 K CB 1.532 33.956 32.500 -0.127 0.000 1.128 157 K HN 0.586 nan 8.250 nan 0.000 0.460 158 L N 5.270 126.382 121.223 -0.185 0.000 2.260 158 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 158 L C -0.823 175.930 176.870 -0.195 0.000 1.057 158 L CA -0.319 54.423 54.840 -0.162 0.000 0.811 158 L CB 0.430 42.446 42.059 -0.071 0.000 1.184 158 L HN 0.487 nan 8.230 nan 0.000 0.429 159 I N 6.895 127.263 120.570 -0.337 0.000 2.307 159 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 159 I C -0.495 175.542 176.117 -0.134 0.000 1.021 159 I CA -0.489 60.587 61.300 -0.374 0.000 1.224 159 I CB 0.930 38.406 38.000 -0.874 0.000 1.376 159 I HN 0.477 nan 8.210 nan 0.000 0.470 160 L N 6.854 128.097 121.223 0.033 0.000 2.381 160 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 160 L C -0.493 176.543 176.870 0.277 0.000 0.988 160 L CA 0.203 55.148 54.840 0.175 0.000 0.824 160 L CB 2.126 44.283 42.059 0.163 0.000 1.263 160 L HN 0.526 nan 8.230 nan 0.000 0.410 161 T N 6.234 121.005 114.554 0.363 0.000 2.881 161 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 161 T C -0.642 174.166 174.700 0.180 0.000 0.990 161 T CA -0.302 62.019 62.100 0.367 0.000 0.976 161 T CB 0.896 70.038 68.868 0.455 0.000 0.970 161 T HN 0.427 nan 8.240 nan 0.000 0.438 162 L N 3.443 124.726 121.223 0.100 0.000 2.287 162 L HA 0.725 5.064 4.340 -0.000 0.000 0.287 162 L C -0.600 176.335 176.870 0.109 0.000 1.022 162 L CA -1.084 53.788 54.840 0.053 0.000 0.814 162 L CB 1.510 43.613 42.059 0.074 0.000 1.217 162 L HN 0.322 nan 8.230 nan 0.000 0.420 163 V N 3.181 123.123 119.914 0.047 0.000 2.487 163 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 163 V C 0.025 176.113 176.094 -0.010 0.000 1.028 163 V CA -1.012 61.317 62.300 0.048 0.000 0.860 163 V CB 1.948 33.744 31.823 -0.046 0.000 0.991 163 V HN 0.639 nan 8.190 nan 0.000 0.427 164 K N 2.997 123.377 120.400 -0.034 0.000 2.412 164 K HA 0.369 4.689 4.320 -0.000 0.000 0.284 164 K C 0.099 176.626 176.600 -0.123 0.000 1.046 164 K CA 0.120 56.301 56.287 -0.176 0.000 0.999 164 K CB 0.484 32.795 32.500 -0.315 0.000 0.941 164 K HN 0.885 nan 8.250 nan 0.000 0.474 165 T N 0.451 114.937 114.554 -0.114 0.000 3.068 165 T HA 0.458 4.808 4.350 -0.000 0.000 0.364 165 T C 0.672 175.326 174.700 -0.077 0.000 1.161 165 T CA -0.395 61.659 62.100 -0.077 0.000 1.155 165 T CB 1.092 69.938 68.868 -0.037 0.000 1.060 165 T HN 0.806 nan 8.240 nan 0.000 0.513 166 G N 3.013 111.764 108.800 -0.081 0.000 2.611 166 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.301 166 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.301 166 G C 1.232 176.086 174.900 -0.076 0.000 1.233 166 G CA 0.315 45.372 45.100 -0.072 0.000 0.993 166 G HN 1.691 nan 8.290 nan 0.000 0.553 167 A N -0.291 122.495 122.820 -0.057 0.000 2.209 167 A HA 0.557 4.877 4.320 -0.000 0.000 0.212 167 A C 1.267 178.827 177.584 -0.041 0.000 1.158 167 A CA 1.448 53.458 52.037 -0.045 0.000 0.742 167 A CB -0.297 18.688 19.000 -0.026 0.000 0.790 167 A HN 0.747 nan 8.150 nan 0.000 0.472 168 L N -1.104 120.084 121.223 -0.059 0.000 2.313 168 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 168 L C -0.589 176.175 176.870 -0.177 0.000 1.010 168 L CA -1.042 53.753 54.840 -0.075 0.000 0.814 168 L CB 1.867 43.916 42.059 -0.015 0.000 1.304 168 L HN -0.138 nan 8.230 nan 0.000 0.441 169 V N 0.083 119.771 119.914 -0.376 0.000 2.427 169 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 169 V C -0.004 175.815 176.094 -0.459 0.000 1.034 169 V CA -0.396 61.607 62.300 -0.495 0.000 0.893 169 V CB 1.792 33.090 31.823 -0.874 0.000 0.982 169 V HN 0.752 nan 8.190 nan 0.000 0.452 170 T N 5.065 119.453 114.554 -0.277 0.000 2.727 170 T HA 0.552 4.902 4.350 -0.000 0.000 0.298 170 T C 0.137 174.571 174.700 -0.443 0.000 0.942 170 T CA -0.127 61.767 62.100 -0.342 0.000 0.997 170 T CB 0.859 69.668 68.868 -0.098 0.000 0.917 170 T HN 0.848 nan 8.240 nan 0.000 0.487 171 A N 3.908 126.265 122.820 -0.771 0.000 2.271 171 A HA 0.726 5.046 4.320 -0.000 0.000 0.317 171 A C -0.870 176.397 177.584 -0.529 0.000 1.245 171 A CA -0.681 50.914 52.037 -0.737 0.000 0.857 171 A CB 0.278 18.432 19.000 -1.410 0.000 1.175 171 A HN 0.816 nan 8.150 nan 0.000 0.512 172 F N 3.682 123.483 119.950 -0.248 0.000 2.445 172 F HA 0.611 5.138 4.527 0.000 0.000 0.348 172 F C -0.890 175.021 175.800 0.185 0.000 1.125 172 F CA -0.678 57.305 58.000 -0.028 0.000 0.983 172 F CB 1.581 40.601 39.000 0.033 0.000 1.198 172 F HN 0.477 nan 8.300 nan 0.000 0.436 173 V N 8.254 128.156 119.914 -0.021 0.000 2.808 173 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 173 V C -1.928 174.411 176.094 0.409 0.000 1.099 173 V CA -0.439 62.003 62.300 0.237 0.000 0.920 173 V CB 2.009 34.101 31.823 0.448 0.000 1.014 173 V HN 0.785 nan 8.190 nan 0.000 0.425 174 Y N 3.560 123.973 120.300 0.188 0.000 2.725 174 Y HA 0.869 5.419 4.550 -0.000 0.000 0.333 174 Y C -1.567 174.380 175.900 0.078 0.000 1.242 174 Y CA -1.365 56.857 58.100 0.203 0.000 1.059 174 Y CB 1.394 39.908 38.460 0.090 0.000 1.306 174 Y HN 0.385 nan 8.280 nan 0.000 0.454 175 V N 2.379 122.322 119.914 0.048 0.000 2.680 175 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 175 V C -0.572 175.557 176.094 0.059 0.000 1.052 175 V CA -0.863 61.371 62.300 -0.110 0.000 0.908 175 V CB 1.881 33.543 31.823 -0.268 0.000 1.001 175 V HN 0.691 nan 8.190 nan 0.000 0.431 176 I N 3.049 123.618 120.570 -0.000 0.000 2.420 176 I HA 0.480 4.650 4.170 -0.000 0.000 0.282 176 I C 0.888 177.035 176.117 0.051 0.000 1.019 176 I CA -0.325 61.019 61.300 0.073 0.000 1.130 176 I CB 1.601 39.637 38.000 0.060 0.000 1.262 176 I HN 0.765 nan 8.210 nan 0.000 0.454 177 G N 4.144 113.049 108.800 0.174 0.000 2.441 177 G HA2 0.382 4.342 3.960 -0.000 0.000 0.243 177 G HA3 0.382 4.342 3.960 -0.000 0.000 0.243 177 G C 0.527 175.494 174.900 0.112 0.000 1.281 177 G CA -0.163 45.099 45.100 0.270 0.000 0.854 177 G HN 0.434 nan 8.290 nan 0.000 0.560 178 V N 1.303 121.255 119.914 0.065 0.000 3.029 178 V HA 0.112 4.232 4.120 -0.000 0.000 0.230 178 V C 1.440 177.552 176.094 0.031 0.000 1.254 178 V CA 0.697 63.009 62.300 0.019 0.000 1.276 178 V CB -0.102 31.701 31.823 -0.034 0.000 1.080 178 V HN 0.578 nan 8.190 nan 0.000 0.495 179 S N 1.221 116.941 115.700 0.033 0.000 2.592 179 S HA 0.180 4.650 4.470 -0.000 0.000 0.271 179 S C 0.974 175.611 174.600 0.063 0.000 1.326 179 S CA -0.195 58.026 58.200 0.033 0.000 1.024 179 S CB 0.741 63.948 63.200 0.011 0.000 0.921 179 S HN 0.457 nan 8.310 nan 0.000 0.527 180 N N 2.370 121.091 118.700 0.035 0.000 2.166 180 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 180 N C 1.684 177.213 175.510 0.031 0.000 1.019 180 N CA 0.989 54.055 53.050 0.026 0.000 0.856 180 N CB -0.200 38.296 38.487 0.015 0.000 0.993 180 N HN 0.663 nan 8.380 nan 0.000 0.426 181 N N 1.346 120.070 118.700 0.041 0.000 2.223 181 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 181 N C 1.490 177.030 175.510 0.050 0.000 1.016 181 N CA 1.093 54.167 53.050 0.040 0.000 0.863 181 N CB -0.774 37.731 38.487 0.031 0.000 0.983 181 N HN 0.264 nan 8.380 nan 0.000 0.429 182 F N 1.858 121.749 119.950 -0.098 0.000 2.149 182 F HA 0.140 4.667 4.527 -0.000 0.000 0.294 182 F C 1.886 177.599 175.800 -0.144 0.000 1.095 182 F CA 0.821 58.722 58.000 -0.165 0.000 1.276 182 F CB -0.433 38.437 39.000 -0.216 0.000 1.023 182 F HN -0.106 nan 8.300 nan 0.000 0.480 183 N N 0.142 118.767 118.700 -0.125 0.000 2.223 183 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 183 N C 1.779 177.180 175.510 -0.182 0.000 1.016 183 N CA 1.175 54.108 53.050 -0.195 0.000 0.863 183 N CB -0.345 38.117 38.487 -0.041 0.000 0.983 183 N HN 0.289 nan 8.380 nan 0.000 0.429 184 M N 0.445 119.991 119.600 -0.090 0.000 2.557 184 M HA 0.048 4.528 4.480 -0.000 0.000 0.259 184 M C 1.671 178.015 176.300 0.073 0.000 1.086 184 M CA 0.388 55.682 55.300 -0.011 0.000 1.096 184 M CB -0.640 31.994 32.600 0.057 0.000 1.424 184 M HN 0.133 nan 8.290 nan 0.000 0.488 185 L N 0.039 121.243 121.223 -0.033 0.000 2.187 185 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 185 L C 2.323 179.349 176.870 0.260 0.000 1.100 185 L CA 1.671 56.560 54.840 0.081 0.000 0.765 185 L CB -1.207 40.752 42.059 -0.166 0.000 0.904 185 L HN 0.416 nan 8.230 nan 0.000 0.437 186 T N -4.695 109.848 114.554 -0.018 0.000 3.051 186 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 186 T C 1.604 176.206 174.700 -0.163 0.000 1.127 186 T CA 1.169 63.127 62.100 -0.236 0.000 1.107 186 T CB -0.637 67.855 68.868 -0.626 0.000 0.898 186 T HN 0.469 nan 8.240 nan 0.000 0.517 187 T N -1.924 112.589 114.554 -0.068 0.000 3.129 187 T HA 0.245 4.595 4.350 -0.000 0.000 0.251 187 T C -0.036 174.488 174.700 -0.293 0.000 1.117 187 T CA -0.517 61.459 62.100 -0.206 0.000 1.034 187 T CB -0.605 68.086 68.868 -0.295 0.000 0.968 187 T HN 0.464 nan 8.240 nan 0.000 0.526 188 Y N 0.315 120.656 120.300 0.069 0.000 2.528 188 Y HA 0.631 5.181 4.550 -0.000 0.000 0.335 188 Y C 1.474 177.535 175.900 0.269 0.000 1.093 188 Y CA -1.494 56.673 58.100 0.111 0.000 1.134 188 Y CB 1.589 40.081 38.460 0.054 0.000 1.253 188 Y HN -0.228 nan 8.280 nan 0.000 0.478 189 R N 0.233 120.951 120.500 0.363 0.000 2.223 189 R HA 0.063 4.403 4.340 -0.000 0.000 0.198 189 R C -0.198 176.306 176.300 0.341 0.000 0.984 189 R CA 0.400 56.726 56.100 0.376 0.000 1.018 189 R CB 0.231 30.665 30.300 0.223 0.000 0.945 189 R HN 0.362 nan 8.270 nan 0.000 0.479 190 N N 0.655 119.428 118.700 0.122 0.000 2.617 190 N HA 0.208 4.948 4.740 -0.000 0.000 0.263 190 N C -1.660 173.676 175.510 -0.291 0.000 1.074 190 N CA -0.207 52.795 53.050 -0.081 0.000 0.841 190 N CB 0.670 39.150 38.487 -0.011 0.000 1.221 190 N HN -0.121 nan 8.380 nan 0.000 0.529 191 I N 2.140 122.294 120.570 -0.693 0.000 2.647 191 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 191 I C -0.621 175.100 176.117 -0.660 0.000 1.078 191 I CA -0.730 60.122 61.300 -0.747 0.000 1.048 191 I CB 1.814 39.130 38.000 -1.139 0.000 1.239 191 I HN 0.612 nan 8.210 nan 0.000 0.421 192 N N 4.584 123.075 118.700 -0.347 0.000 2.235 192 N HA 0.768 5.508 4.740 -0.000 0.000 0.293 192 N C -1.293 174.204 175.510 -0.022 0.000 1.083 192 N CA -0.706 52.192 53.050 -0.252 0.000 0.801 192 N CB 2.280 40.662 38.487 -0.174 0.000 1.559 192 N HN 0.352 nan 8.380 nan 0.000 0.472 193 F N -1.984 117.998 119.950 0.054 0.000 2.599 193 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 193 F C -1.264 174.695 175.800 0.265 0.000 1.076 193 F CA -0.840 57.249 58.000 0.148 0.000 0.937 193 F CB 2.113 41.245 39.000 0.221 0.000 1.282 193 F HN 0.339 nan 8.300 nan 0.000 0.460 194 T N 1.849 116.639 114.554 0.393 0.000 2.879 194 T HA 0.705 5.055 4.350 -0.000 0.000 0.290 194 T C -0.725 174.144 174.700 0.281 0.000 0.993 194 T CA -0.600 61.655 62.100 0.259 0.000 0.975 194 T CB 1.545 70.468 68.868 0.092 0.000 0.981 194 T HN 0.956 nan 8.240 nan 0.000 0.439 195 A N 3.331 126.347 122.820 0.327 0.000 2.279 195 A HA 0.515 4.835 4.320 -0.000 0.000 0.306 195 A C 0.163 177.755 177.584 0.014 0.000 1.300 195 A CA -0.529 51.633 52.037 0.208 0.000 0.925 195 A CB 0.101 19.309 19.000 0.345 0.000 1.152 195 A HN 0.806 nan 8.150 nan 0.000 0.544 196 E N 2.513 122.670 120.200 -0.072 0.000 2.146 196 E HA 0.427 4.777 4.350 -0.000 0.000 0.282 196 E C -1.159 175.153 176.600 -0.481 0.000 0.989 196 E CA -0.192 56.018 56.400 -0.317 0.000 0.799 196 E CB 1.308 30.867 29.700 -0.235 0.000 1.088 196 E HN 0.612 nan 8.360 nan 0.000 0.397 197 L N 4.597 125.461 121.223 -0.599 0.000 2.319 197 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 197 L C -0.802 175.608 176.870 -0.766 0.000 1.005 197 L CA -0.650 53.860 54.840 -0.550 0.000 0.828 197 L CB 0.487 42.425 42.059 -0.202 0.000 1.227 197 L HN 0.441 nan 8.230 nan 0.000 0.415 198 F N 2.651 122.363 119.950 -0.397 0.000 2.469 198 F HA 0.620 5.147 4.527 -0.000 0.000 0.332 198 F C -0.239 175.285 175.800 -0.460 0.000 1.103 198 F CA -0.557 57.303 58.000 -0.232 0.000 0.979 198 F CB 1.663 40.607 39.000 -0.093 0.000 1.137 198 F HN 0.149 nan 8.300 nan 0.000 0.463 199 F N 0.847 120.989 119.950 0.320 0.000 2.563 199 F HA 0.352 4.879 4.527 0.000 0.000 0.316 199 F C -0.026 175.933 175.800 0.265 0.000 1.076 199 F CA -1.241 56.920 58.000 0.267 0.000 0.921 199 F CB 1.293 40.463 39.000 0.283 0.000 1.209 199 F HN 0.435 nan 8.300 nan 0.000 0.462 200 D N -0.464 120.159 120.400 0.372 0.000 2.414 200 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 200 D C 1.212 177.704 176.300 0.320 0.000 1.252 200 D CA -0.130 54.018 54.000 0.246 0.000 0.999 200 D CB 0.317 41.209 40.800 0.153 0.000 1.093 200 D HN 0.456 nan 8.370 nan 0.000 0.515 201 S N -1.119 114.700 115.700 0.198 0.000 2.419 201 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 201 S C 1.783 176.559 174.600 0.294 0.000 1.019 201 S CA 0.780 59.117 58.200 0.227 0.000 0.982 201 S CB -0.767 62.492 63.200 0.099 0.000 0.789 201 S HN 0.677 nan 8.310 nan 0.000 0.490 202 A N 0.595 123.547 122.820 0.219 0.000 2.251 202 A HA 0.585 4.905 4.320 -0.000 0.000 0.209 202 A C 1.670 179.358 177.584 0.174 0.000 1.187 202 A CA 0.455 52.595 52.037 0.172 0.000 0.823 202 A CB -0.920 18.156 19.000 0.126 0.000 0.846 202 A HN 1.544 nan 8.150 nan 0.000 0.486 203 G N -0.397 108.547 108.800 0.240 0.000 2.132 203 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 203 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 203 G C -0.313 174.752 174.900 0.276 0.000 0.989 203 G CA -0.028 45.175 45.100 0.172 0.000 0.676 203 G HN 0.455 nan 8.290 nan 0.000 0.522 204 N N 0.187 119.072 118.700 0.307 0.000 2.472 204 N HA 0.408 5.148 4.740 -0.000 0.000 0.277 204 N C 0.280 175.995 175.510 0.341 0.000 1.081 204 N CA -0.517 52.700 53.050 0.277 0.000 0.973 204 N CB 1.837 40.418 38.487 0.157 0.000 1.105 204 N HN 0.288 nan 8.380 nan 0.000 0.470 205 L N 2.683 124.065 121.223 0.264 0.000 2.513 205 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 205 L C -0.239 176.598 176.870 -0.055 0.000 1.187 205 L CA 0.344 55.127 54.840 -0.096 0.000 0.895 205 L CB 0.074 42.070 42.059 -0.105 0.000 1.147 205 L HN 0.405 nan 8.230 nan 0.000 0.483 206 L N 6.058 127.227 121.223 -0.091 0.000 2.375 206 L HA 0.154 4.494 4.340 -0.000 0.000 0.276 206 L C 1.549 178.405 176.870 -0.022 0.000 1.162 206 L CA 0.041 54.871 54.840 -0.015 0.000 0.991 206 L CB 0.047 42.120 42.059 0.023 0.000 1.315 206 L HN 0.895 nan 8.230 nan 0.000 0.431 207 T N -3.233 111.305 114.554 -0.027 0.000 2.833 207 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 207 T C 1.952 176.646 174.700 -0.010 0.000 1.054 207 T CA 1.399 63.483 62.100 -0.027 0.000 1.135 207 T CB -0.167 68.686 68.868 -0.025 0.000 0.869 207 T HN 0.620 nan 8.240 nan 0.000 0.466 208 S N 1.795 117.491 115.700 -0.008 0.000 2.402 208 S HA 0.094 4.564 4.470 -0.000 0.000 0.229 208 S C 1.967 176.567 174.600 -0.001 0.000 1.021 208 S CA 0.673 58.867 58.200 -0.010 0.000 0.974 208 S CB -0.740 62.448 63.200 -0.019 0.000 0.800 208 S HN 0.568 nan 8.310 nan 0.000 0.484 209 L N 0.822 122.055 121.223 0.016 0.000 2.477 209 L HA 0.275 4.615 4.340 -0.000 0.000 0.220 209 L C 0.628 177.641 176.870 0.238 0.000 1.106 209 L CA -0.029 54.831 54.840 0.033 0.000 0.851 209 L CB -0.114 41.880 42.059 -0.108 0.000 0.994 209 L HN 0.185 nan 8.230 nan 0.000 0.462 210 S N -1.056 114.756 115.700 0.187 0.000 2.651 210 S HA 0.247 4.717 4.470 -0.000 0.000 0.291 210 S C 1.130 175.751 174.600 0.036 0.000 1.141 210 S CA -0.614 57.665 58.200 0.131 0.000 1.027 210 S CB 2.090 65.268 63.200 -0.037 0.000 1.043 210 S HN 0.008 nan 8.310 nan 0.000 0.530 211 S N 0.785 116.484 115.700 -0.002 0.000 2.368 211 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 211 S C 0.702 175.278 174.600 -0.041 0.000 1.030 211 S CA 0.597 58.788 58.200 -0.014 0.000 0.999 211 S CB -0.317 62.882 63.200 -0.002 0.000 0.844 211 S HN 0.532 nan 8.310 nan 0.000 0.459 212 L N 2.727 123.921 121.223 -0.049 0.000 2.418 212 L HA 0.195 4.534 4.340 -0.000 0.000 0.274 212 L C 0.614 177.451 176.870 -0.054 0.000 1.135 212 L CA 0.329 55.136 54.840 -0.055 0.000 0.870 212 L CB 0.392 42.425 42.059 -0.045 0.000 1.154 212 L HN -0.178 nan 8.230 nan 0.000 0.462 213 K N 2.737 123.105 120.400 -0.053 0.000 2.358 213 K HA 0.262 4.582 4.320 -0.000 0.000 0.197 213 K C -0.150 176.425 176.600 -0.040 0.000 1.025 213 K CA 0.147 56.408 56.287 -0.044 0.000 1.104 213 K CB 0.220 32.693 32.500 -0.045 0.000 0.855 213 K HN 0.603 nan 8.250 nan 0.000 0.531 214 T N 3.264 117.792 114.554 -0.044 0.000 2.807 214 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 214 T C -2.706 171.978 174.700 -0.027 0.000 0.993 214 T CA -1.731 60.347 62.100 -0.037 0.000 0.970 214 T CB 2.285 71.124 68.868 -0.048 0.000 0.950 214 T HN -0.144 nan 8.240 nan 0.000 0.441 215 P HA 0.188 nan 4.420 nan 0.000 0.269 215 P C -0.283 177.021 177.300 0.007 0.000 1.215 215 P CA -0.391 62.711 63.100 0.003 0.000 0.780 215 P CB 0.472 32.176 31.700 0.007 0.000 0.898 216 L N 2.260 123.503 121.223 0.033 0.000 2.466 216 L HA 0.353 4.693 4.340 -0.000 0.000 0.257 216 L C 0.986 177.847 176.870 -0.015 0.000 1.189 216 L CA 0.144 55.002 54.840 0.029 0.000 0.813 216 L CB 0.158 42.248 42.059 0.051 0.000 1.118 216 L HN 0.502 nan 8.230 nan 0.000 0.471 217 N N -1.663 117.044 118.700 0.013 0.000 3.243 217 N HA 0.305 5.045 4.740 -0.000 0.000 0.280 217 N C -1.118 174.401 175.510 0.014 0.000 1.545 217 N CA -0.710 52.295 53.050 -0.076 0.000 0.854 217 N CB 1.182 39.660 38.487 -0.014 0.000 1.612 217 N HN 0.534 nan 8.380 nan 0.000 0.577 218 H N 0.504 119.609 119.070 0.058 0.000 2.581 218 H HA 0.157 4.713 4.556 -0.000 0.000 0.369 218 H C 0.187 175.520 175.328 0.007 0.000 1.351 218 H CA -0.196 55.838 56.048 -0.023 0.000 1.434 218 H CB 0.941 30.692 29.762 -0.019 0.000 1.558 218 H HN 0.250 nan 8.280 nan 0.000 0.608 219 K N 1.056 121.385 120.400 -0.118 0.000 2.368 219 K HA 0.065 4.385 4.320 -0.000 0.000 0.282 219 K C -0.673 175.968 176.600 0.068 0.000 1.035 219 K CA 0.054 56.197 56.287 -0.240 0.000 0.973 219 K CB 0.485 32.621 32.500 -0.608 0.000 0.957 219 K HN 0.449 nan 8.250 nan 0.000 0.474 220 S N 3.553 119.396 115.700 0.238 0.000 2.389 220 S HA 0.415 4.885 4.470 -0.000 0.000 0.201 220 S C 0.149 174.863 174.600 0.191 0.000 1.422 220 S CA 0.221 58.521 58.200 0.167 0.000 1.216 220 S CB 0.117 63.411 63.200 0.156 0.000 1.130 220 S HN 1.108 nan 8.310 nan 0.000 0.465 221 G N 4.203 113.089 108.800 0.143 0.000 2.591 221 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.298 221 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.298 221 G C 0.434 175.513 174.900 0.299 0.000 1.195 221 G CA 0.524 45.717 45.100 0.155 0.000 0.989 221 G HN 0.601 nan 8.290 nan 0.000 0.551 222 Q N 1.690 121.647 119.800 0.261 0.000 2.403 222 Q HA 0.160 4.500 4.340 -0.000 0.000 0.203 222 Q C 0.800 176.890 176.000 0.151 0.000 0.932 222 Q CA 0.509 56.484 55.803 0.287 0.000 0.945 222 Q CB 0.102 28.920 28.738 0.132 0.000 1.045 222 Q HN 0.561 nan 8.270 nan 0.000 0.511 223 N N 0.004 118.835 118.700 0.218 0.000 2.592 223 N HA 0.397 5.137 4.740 -0.000 0.000 0.292 223 N C -0.062 175.609 175.510 0.268 0.000 1.260 223 N CA -0.547 52.549 53.050 0.076 0.000 0.910 223 N CB 0.842 39.364 38.487 0.057 0.000 1.257 223 N HN -0.021 nan 8.380 nan 0.000 0.569 224 M N 1.065 120.736 119.600 0.119 0.000 2.235 224 M HA 0.326 4.805 4.480 -0.000 0.000 0.351 224 M C 0.658 177.071 176.300 0.188 0.000 1.178 224 M CA -0.458 54.986 55.300 0.240 0.000 1.143 224 M CB 0.818 33.463 32.600 0.075 0.000 1.530 224 M HN 0.545 nan 8.290 nan 0.000 0.461 225 A N 1.574 124.517 122.820 0.206 0.000 2.386 225 A HA 0.287 4.607 4.320 -0.000 0.000 0.246 225 A C 0.980 178.612 177.584 0.080 0.000 1.089 225 A CA 0.060 52.176 52.037 0.133 0.000 0.790 225 A CB -0.001 19.089 19.000 0.150 0.000 1.042 225 A HN 0.949 nan 8.150 nan 0.000 0.497 226 T N -1.423 113.168 114.554 0.061 0.000 3.044 226 T HA 0.423 4.773 4.350 -0.000 0.000 0.260 226 T C 0.895 175.614 174.700 0.032 0.000 1.019 226 T CA 0.497 62.620 62.100 0.038 0.000 0.921 226 T CB -0.142 68.745 68.868 0.033 0.000 1.053 226 T HN 0.994 nan 8.240 nan 0.000 0.533 227 G N 1.375 110.201 108.800 0.043 0.000 2.531 227 G HA2 0.632 4.592 3.960 -0.000 0.000 0.253 227 G HA3 0.632 4.592 3.960 -0.000 0.000 0.253 227 G C 0.097 175.015 174.900 0.031 0.000 1.439 227 G CA -0.520 44.606 45.100 0.043 0.000 1.056 227 G HN 0.614 nan 8.290 nan 0.000 0.555 228 A N -1.109 121.737 122.820 0.044 0.000 2.386 228 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 228 A C 0.032 177.638 177.584 0.037 0.000 1.082 228 A CA -0.277 51.783 52.037 0.039 0.000 0.789 228 A CB 0.069 19.101 19.000 0.054 0.000 1.025 228 A HN 0.469 nan 8.150 nan 0.000 0.490 229 I N 1.740 122.309 120.570 -0.002 0.000 2.304 229 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 229 I C 0.150 176.365 176.117 0.162 0.000 1.018 229 I CA -0.089 61.181 61.300 -0.050 0.000 1.260 229 I CB 1.192 39.104 38.000 -0.145 0.000 1.390 229 I HN 0.558 nan 8.210 nan 0.000 0.475 230 T N 5.532 120.319 114.554 0.390 0.000 2.834 230 T HA 0.083 4.433 4.350 -0.000 0.000 0.298 230 T C 0.519 175.390 174.700 0.285 0.000 0.966 230 T CA -0.037 62.231 62.100 0.279 0.000 1.141 230 T CB -0.222 68.771 68.868 0.209 0.000 0.905 230 T HN 0.726 nan 8.240 nan 0.000 0.535 231 N N 0.966 119.765 118.700 0.165 0.000 2.714 231 N HA -0.248 4.492 4.740 -0.000 0.000 0.253 231 N C 1.159 176.792 175.510 0.205 0.000 1.024 231 N CA 0.131 53.251 53.050 0.115 0.000 0.726 231 N CB -0.596 37.903 38.487 0.021 0.000 0.908 231 N HN 0.783 nan 8.380 nan 0.000 0.542 232 A N 0.565 123.528 122.820 0.240 0.000 1.933 232 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 232 A C 2.034 179.732 177.584 0.191 0.000 1.175 232 A CA 1.787 54.001 52.037 0.295 0.000 0.628 232 A CB -0.265 18.823 19.000 0.147 0.000 0.814 232 A HN 0.519 nan 8.150 nan 0.000 0.444 233 K N 0.573 121.018 120.400 0.074 0.000 2.152 233 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 233 K C 1.819 178.350 176.600 -0.115 0.000 1.048 233 K CA 1.745 58.010 56.287 -0.038 0.000 0.933 233 K CB -0.180 32.337 32.500 0.028 0.000 0.721 233 K HN 0.606 nan 8.250 nan 0.000 0.447 234 S N -0.726 114.918 115.700 -0.093 0.000 2.603 234 S HA 0.016 4.486 4.470 -0.000 0.000 0.220 234 S C 1.223 175.655 174.600 -0.280 0.000 0.967 234 S CA -0.052 58.037 58.200 -0.184 0.000 0.920 234 S CB -0.281 62.790 63.200 -0.215 0.000 0.773 234 S HN 0.236 nan 8.310 nan 0.000 0.529 235 F N 1.291 121.173 119.950 -0.114 0.000 2.743 235 F HA 0.363 4.890 4.527 -0.000 0.000 0.297 235 F C 1.280 177.017 175.800 -0.104 0.000 1.131 235 F CA -0.111 57.824 58.000 -0.108 0.000 1.426 235 F CB -0.119 38.813 39.000 -0.112 0.000 1.116 235 F HN 0.171 nan 8.300 nan 0.000 0.583 236 M N 1.928 121.462 119.600 -0.111 0.000 2.255 236 M HA 0.209 4.689 4.480 -0.000 0.000 0.336 236 M C -2.326 173.956 176.300 -0.030 0.000 1.135 236 M CA -2.476 52.622 55.300 -0.338 0.000 1.145 236 M CB -0.164 31.791 32.600 -1.075 0.000 1.473 236 M HN -0.262 nan 8.290 nan 0.000 0.462 237 P HA 0.042 nan 4.420 nan 0.000 0.271 237 P C -0.236 177.250 177.300 0.309 0.000 1.220 237 P CA -0.135 62.971 63.100 0.010 0.000 0.768 237 P CB 0.401 31.832 31.700 -0.448 0.000 0.848 238 S N 2.457 118.408 115.700 0.419 0.000 2.546 238 S HA 0.022 4.492 4.470 -0.000 0.000 0.290 238 S C 1.592 176.353 174.600 0.268 0.000 1.290 238 S CA 0.297 58.663 58.200 0.278 0.000 1.069 238 S CB -0.371 62.900 63.200 0.119 0.000 0.846 238 S HN 0.589 nan 8.310 nan 0.000 0.495 239 T N 2.098 116.819 114.554 0.279 0.000 3.085 239 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 239 T C 1.608 176.366 174.700 0.098 0.000 1.127 239 T CA 1.159 63.391 62.100 0.220 0.000 1.103 239 T CB -0.485 68.554 68.868 0.285 0.000 0.921 239 T HN 0.617 nan 8.240 nan 0.000 0.510 240 T N 1.816 116.400 114.554 0.049 0.000 2.851 240 T HA 0.269 4.619 4.350 -0.000 0.000 0.262 240 T C 2.436 177.068 174.700 -0.112 0.000 1.043 240 T CA 0.957 63.050 62.100 -0.012 0.000 1.140 240 T CB -0.513 68.351 68.868 -0.006 0.000 0.872 240 T HN 0.568 nan 8.240 nan 0.000 0.446 241 A N 0.451 123.115 122.820 -0.260 0.000 1.935 241 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 241 A C 0.316 177.467 177.584 -0.722 0.000 1.178 241 A CA 0.542 52.225 52.037 -0.589 0.000 0.640 241 A CB -0.286 18.141 19.000 -0.955 0.000 0.825 241 A HN 0.617 nan 8.150 nan 0.000 0.447 242 Y N 0.546 120.839 120.300 -0.011 0.000 2.749 242 Y HA 0.361 4.911 4.550 -0.000 0.000 0.343 242 Y C -2.612 173.194 175.900 -0.157 0.000 1.015 242 Y CA -2.937 55.105 58.100 -0.096 0.000 1.270 242 Y CB 0.890 39.266 38.460 -0.139 0.000 1.097 242 Y HN 0.157 nan 8.280 nan 0.000 0.571 243 P HA 0.169 nan 4.420 nan 0.000 0.276 243 P C -0.759 176.452 177.300 -0.149 0.000 1.261 243 P CA -0.213 62.875 63.100 -0.019 0.000 0.800 243 P CB 1.276 32.992 31.700 0.026 0.000 1.066 244 F N -0.248 119.720 119.950 0.030 0.000 2.422 244 F HA 0.287 4.814 4.527 -0.000 0.000 0.333 244 F C 1.220 177.030 175.800 0.018 0.000 1.095 244 F CA -0.044 57.967 58.000 0.019 0.000 1.038 244 F CB 0.331 39.331 39.000 0.001 0.000 1.156 244 F HN 0.310 nan 8.300 nan 0.000 0.483 245 N N 1.683 120.500 118.700 0.195 0.000 2.721 245 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 245 N C -0.942 174.620 175.510 0.086 0.000 1.072 245 N CA 0.465 53.591 53.050 0.126 0.000 0.710 245 N CB -1.291 37.268 38.487 0.120 0.000 0.993 245 N HN 0.476 nan 8.380 nan 0.000 0.547 246 N N 0.802 119.544 118.700 0.070 0.000 2.696 246 N HA 0.241 4.981 4.740 -0.000 0.000 0.246 246 N C 0.619 176.160 175.510 0.053 0.000 1.057 246 N CA -0.471 52.613 53.050 0.055 0.000 0.867 246 N CB 0.362 38.879 38.487 0.050 0.000 1.141 246 N HN -0.004 nan 8.380 nan 0.000 0.517 247 N N 0.418 119.149 118.700 0.052 0.000 2.149 247 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 247 N C 1.570 177.110 175.510 0.051 0.000 1.019 247 N CA 1.310 54.393 53.050 0.054 0.000 0.857 247 N CB -0.016 38.498 38.487 0.046 0.000 0.997 247 N HN 0.637 nan 8.380 nan 0.000 0.426 248 S N 0.159 115.885 115.700 0.043 0.000 2.474 248 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 248 S C 1.483 176.109 174.600 0.044 0.000 0.997 248 S CA 0.586 58.809 58.200 0.039 0.000 0.949 248 S CB 0.029 63.247 63.200 0.031 0.000 0.766 248 S HN 0.269 nan 8.310 nan 0.000 0.517 249 R N 0.734 121.264 120.500 0.050 0.000 2.543 249 R HA 0.202 4.542 4.340 -0.000 0.000 0.323 249 R C 1.749 178.098 176.300 0.081 0.000 1.002 249 R CA 0.509 56.642 56.100 0.055 0.000 1.106 249 R CB 0.149 30.472 30.300 0.039 0.000 1.280 249 R HN 0.783 nan 8.270 nan 0.000 0.549 250 E N 1.661 121.919 120.200 0.096 0.000 2.160 250 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 250 E C 1.028 177.785 176.600 0.262 0.000 0.991 250 E CA 1.145 57.631 56.400 0.144 0.000 0.810 250 E CB -0.027 29.766 29.700 0.155 0.000 0.742 250 E HN 0.166 nan 8.360 nan 0.000 0.466 251 K N 0.695 121.224 120.400 0.215 0.000 2.209 251 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 251 K C 1.873 178.653 176.600 0.300 0.000 1.048 251 K CA 1.517 57.955 56.287 0.251 0.000 0.940 251 K CB -0.026 32.549 32.500 0.125 0.000 0.729 251 K HN 0.307 nan 8.250 nan 0.000 0.451 252 E N 0.579 120.905 120.200 0.210 0.000 2.347 252 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 252 E C 0.964 177.719 176.600 0.258 0.000 1.008 252 E CA 0.613 57.133 56.400 0.201 0.000 0.852 252 E CB -0.068 29.703 29.700 0.118 0.000 0.783 252 E HN 0.348 nan 8.360 nan 0.000 0.505 253 N N -0.448 118.349 118.700 0.161 0.000 2.521 253 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 253 N C -0.691 174.622 175.510 -0.328 0.000 1.146 253 N CA 0.429 53.438 53.050 -0.068 0.000 0.893 253 N CB 0.209 38.523 38.487 -0.288 0.000 0.975 253 N HN 0.106 nan 8.380 nan 0.000 0.451 254 Y N 0.232 120.495 120.300 -0.063 0.000 2.360 254 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 254 Y C 0.011 175.753 175.900 -0.263 0.000 1.039 254 Y CA -0.790 57.161 58.100 -0.248 0.000 1.109 254 Y CB 1.245 39.593 38.460 -0.187 0.000 1.201 254 Y HN -0.197 nan 8.280 nan 0.000 0.458 255 I N 3.397 123.755 120.570 -0.353 0.000 2.608 255 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 255 I C -1.251 174.593 176.117 -0.454 0.000 1.049 255 I CA -0.943 60.234 61.300 -0.205 0.000 1.063 255 I CB 1.918 39.864 38.000 -0.090 0.000 1.248 255 I HN 0.518 nan 8.210 nan 0.000 0.424 256 Y N 2.520 122.869 120.300 0.081 0.000 2.605 256 Y HA 0.876 5.426 4.550 -0.000 0.000 0.343 256 Y C 0.543 176.493 175.900 0.083 0.000 1.036 256 Y CA -0.617 57.485 58.100 0.003 0.000 1.065 256 Y CB 2.366 40.815 38.460 -0.019 0.000 1.288 256 Y HN 0.645 nan 8.280 nan 0.000 0.481 257 G N -0.322 108.480 108.800 0.004 0.000 2.427 257 G HA2 0.516 4.476 3.960 -0.000 0.000 0.306 257 G HA3 0.516 4.476 3.960 -0.000 0.000 0.306 257 G C -1.421 173.270 174.900 -0.349 0.000 1.280 257 G CA -0.420 44.636 45.100 -0.073 0.000 0.837 257 G HN 0.781 nan 8.290 nan 0.000 0.482 258 T N -2.933 111.467 114.554 -0.257 0.000 2.883 258 T HA 0.736 5.086 4.350 -0.000 0.000 0.301 258 T C 0.073 174.718 174.700 -0.092 0.000 1.158 258 T CA 0.011 61.983 62.100 -0.214 0.000 1.007 258 T CB 1.127 69.924 68.868 -0.118 0.000 1.186 258 T HN 2.128 nan 8.240 nan 0.000 0.499 259 C N 0.437 119.700 119.300 -0.062 0.000 3.308 259 C HA 0.962 5.422 4.460 -0.000 0.000 0.360 259 C C -1.121 173.844 174.990 -0.042 0.000 1.695 259 C CA -0.864 58.236 59.018 0.136 0.000 1.366 259 C CB 0.355 28.273 27.740 0.296 0.000 2.121 259 C HN 1.155 nan 8.230 nan 0.000 0.442 260 H N -1.266 117.910 119.070 0.177 0.000 2.768 260 H HA 0.565 5.121 4.556 -0.000 0.000 0.371 260 H C -1.556 173.899 175.328 0.211 0.000 1.151 260 H CA -0.058 56.090 56.048 0.167 0.000 1.165 260 H CB 1.417 31.236 29.762 0.095 0.000 1.722 260 H HN 0.798 nan 8.280 nan 0.000 0.543 261 Y N 1.601 122.027 120.300 0.210 0.000 2.326 261 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 261 Y C -0.416 175.539 175.900 0.091 0.000 1.023 261 Y CA -0.694 57.465 58.100 0.099 0.000 1.143 261 Y CB 1.013 39.447 38.460 -0.042 0.000 1.183 261 Y HN 0.602 nan 8.280 nan 0.000 0.485 262 T N 7.281 121.502 114.554 -0.555 0.000 2.727 262 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 262 T C 0.272 174.387 174.700 -0.975 0.000 0.915 262 T CA -0.168 61.618 62.100 -0.523 0.000 1.066 262 T CB -0.019 68.677 68.868 -0.286 0.000 0.891 262 T HN 0.827 nan 8.240 nan 0.000 0.516 263 A N 2.931 125.363 122.820 -0.647 0.000 2.280 263 A HA 0.470 4.790 4.320 -0.000 0.000 0.268 263 A C 1.790 179.156 177.584 -0.363 0.000 1.111 263 A CA -0.216 51.543 52.037 -0.462 0.000 0.814 263 A CB 0.070 19.008 19.000 -0.104 0.000 1.093 263 A HN 0.863 nan 8.150 nan 0.000 0.498 264 S N -0.116 115.454 115.700 -0.217 0.000 2.419 264 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 264 S C 0.787 175.247 174.600 -0.232 0.000 1.016 264 S CA 1.424 59.490 58.200 -0.223 0.000 0.974 264 S CB -0.455 62.685 63.200 -0.099 0.000 0.786 264 S HN 0.817 nan 8.310 nan 0.000 0.492 265 D N 0.020 120.345 120.400 -0.125 0.000 2.336 265 D HA 0.051 4.690 4.640 -0.000 0.000 0.228 265 D C 0.059 176.404 176.300 0.075 0.000 1.120 265 D CA -0.099 53.901 54.000 -0.001 0.000 0.839 265 D CB -1.115 39.698 40.800 0.021 0.000 0.932 265 D HN 0.570 nan 8.370 nan 0.000 0.509 266 H N -1.369 117.663 119.070 -0.063 0.000 3.047 266 H HA -0.179 4.377 4.556 -0.000 0.000 0.263 266 H C 0.032 175.326 175.328 -0.057 0.000 1.168 266 H CA 1.136 57.142 56.048 -0.070 0.000 1.152 266 H CB -2.453 27.279 29.762 -0.051 0.000 1.278 266 H HN 0.451 nan 8.280 nan 0.000 0.339 267 T N -2.159 112.411 114.554 0.027 0.000 2.882 267 T HA 0.692 5.042 4.350 -0.000 0.000 0.287 267 T C 0.710 175.424 174.700 0.023 0.000 1.014 267 T CA -0.449 61.671 62.100 0.034 0.000 1.049 267 T CB 2.101 71.001 68.868 0.054 0.000 1.001 267 T HN 0.549 nan 8.240 nan 0.000 0.525 268 A N 2.142 124.992 122.820 0.050 0.000 2.252 268 A HA 0.571 4.891 4.320 -0.000 0.000 0.309 268 A C -0.682 177.055 177.584 0.256 0.000 1.285 268 A CA -0.784 51.315 52.037 0.104 0.000 0.900 268 A CB -0.356 18.622 19.000 -0.037 0.000 1.157 268 A HN 0.844 nan 8.150 nan 0.000 0.536 269 F N 6.635 126.664 119.950 0.132 0.000 2.391 269 F HA 0.486 5.013 4.527 -0.000 0.000 0.359 269 F C -2.049 173.770 175.800 0.031 0.000 1.122 269 F CA -2.397 55.648 58.000 0.075 0.000 1.120 269 F CB 1.467 40.484 39.000 0.028 0.000 1.142 269 F HN 0.361 nan 8.300 nan 0.000 0.483 270 P HA 0.204 nan 4.420 nan 0.000 0.276 270 P C -0.775 176.316 177.300 -0.348 0.000 1.230 270 P CA 0.228 62.990 63.100 -0.564 0.000 0.776 270 P CB 1.350 32.784 31.700 -0.443 0.000 0.888 271 I N 2.870 123.349 120.570 -0.153 0.000 2.436 271 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 271 I C 0.154 176.284 176.117 0.022 0.000 1.010 271 I CA -0.819 60.562 61.300 0.135 0.000 1.098 271 I CB 1.840 40.053 38.000 0.355 0.000 1.266 271 I HN 0.115 nan 8.210 nan 0.000 0.434 272 D N 7.118 127.540 120.400 0.038 0.000 2.345 272 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 272 D C -0.251 175.943 176.300 -0.177 0.000 1.108 272 D CA 0.323 54.279 54.000 -0.074 0.000 0.894 272 D CB 1.801 42.579 40.800 -0.036 0.000 1.203 272 D HN 0.267 nan 8.370 nan 0.000 0.430 273 I N 0.888 121.252 120.570 -0.343 0.000 2.466 273 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 273 I C -0.146 175.715 176.117 -0.428 0.000 1.026 273 I CA -0.622 60.322 61.300 -0.594 0.000 1.078 273 I CB 1.981 39.320 38.000 -1.101 0.000 1.249 273 I HN 0.100 nan 8.210 nan 0.000 0.429 274 S N 5.533 120.992 115.700 -0.401 0.000 2.478 274 S HA 0.678 5.148 4.470 -0.000 0.000 0.312 274 S C -0.864 173.433 174.600 -0.505 0.000 1.094 274 S CA -0.462 57.498 58.200 -0.400 0.000 1.081 274 S CB 1.325 64.429 63.200 -0.160 0.000 1.007 274 S HN 0.317 nan 8.310 nan 0.000 0.475 275 V N 6.532 126.091 119.914 -0.592 0.000 2.384 275 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 275 V C -0.052 175.719 176.094 -0.539 0.000 1.020 275 V CA -0.590 61.355 62.300 -0.592 0.000 0.850 275 V CB 1.477 32.800 31.823 -0.832 0.000 0.987 275 V HN 0.952 nan 8.190 nan 0.000 0.436 276 M N 6.067 125.371 119.600 -0.495 0.000 2.205 276 M HA 0.577 5.057 4.480 -0.000 0.000 0.344 276 M C -1.446 174.554 176.300 -0.500 0.000 1.085 276 M CA -0.501 54.428 55.300 -0.618 0.000 1.001 276 M CB 1.089 33.306 32.600 -0.638 0.000 1.626 276 M HN 0.520 nan 8.290 nan 0.000 0.442 277 L N 5.843 126.739 121.223 -0.546 0.000 2.295 277 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 277 L C 0.482 177.101 176.870 -0.418 0.000 1.035 277 L CA -0.769 53.769 54.840 -0.503 0.000 0.806 277 L CB 1.153 42.729 42.059 -0.804 0.000 1.214 277 L HN 0.916 nan 8.230 nan 0.000 0.426 278 N N 1.908 120.391 118.700 -0.360 0.000 1.241 278 N HA -0.375 4.365 4.740 -0.000 0.000 0.135 278 N C 0.980 176.080 175.510 -0.684 0.000 0.723 278 N CA 1.410 54.033 53.050 -0.711 0.000 0.950 278 N CB -0.620 37.250 38.487 -1.027 0.000 1.215 278 N HN 0.831 nan 8.380 nan 0.000 0.520 279 Q N 0.058 119.350 119.800 -0.848 0.000 2.540 279 Q HA -0.275 4.065 4.340 -0.000 0.000 0.186 279 Q C 0.039 176.010 176.000 -0.049 0.000 2.876 279 Q CA 2.480 58.073 55.803 -0.349 0.000 0.213 279 Q CB -0.700 27.885 28.738 -0.255 0.000 0.199 279 Q HN 0.810 nan 8.270 nan 0.000 0.403 280 R N 0.391 120.940 120.500 0.080 0.000 2.473 280 R HA 0.701 5.041 4.340 -0.000 0.000 0.303 280 R C -0.838 175.695 176.300 0.387 0.000 1.002 280 R CA 0.520 56.770 56.100 0.249 0.000 0.884 280 R CB 1.262 31.640 30.300 0.131 0.000 1.173 280 R HN 0.311 nan 8.270 nan 0.000 0.464 281 A N 4.136 127.184 122.820 0.378 0.000 2.322 281 A HA 0.332 4.652 4.320 -0.000 0.000 0.269 281 A C 0.947 178.547 177.584 0.026 0.000 1.094 281 A CA -0.612 51.527 52.037 0.169 0.000 0.807 281 A CB 0.189 19.114 19.000 -0.125 0.000 1.047 281 A HN 0.936 nan 8.150 nan 0.000 0.487 282 I N -2.580 117.915 120.570 -0.126 0.000 4.139 282 I HA 0.503 4.673 4.170 -0.000 0.000 0.335 282 I C 0.490 176.481 176.117 -0.210 0.000 1.327 282 I CA -0.054 61.120 61.300 -0.209 0.000 1.112 282 I CB 0.118 37.874 38.000 -0.407 0.000 1.058 282 I HN 0.557 nan 8.210 nan 0.000 0.396 283 R N -0.012 120.370 120.500 -0.197 0.000 2.712 283 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 283 R C 0.480 176.695 176.300 -0.143 0.000 1.032 283 R CA 0.136 56.140 56.100 -0.159 0.000 0.874 283 R CB 1.495 31.691 30.300 -0.173 0.000 1.256 283 R HN -0.026 nan 8.270 nan 0.000 0.468 284 A N 0.751 123.502 122.820 -0.115 0.000 2.024 284 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 284 A C 0.923 178.436 177.584 -0.119 0.000 1.164 284 A CA 2.149 54.118 52.037 -0.112 0.000 0.643 284 A CB -0.413 18.538 19.000 -0.082 0.000 0.806 284 A HN 0.767 nan 8.150 nan 0.000 0.451 285 D N -0.955 119.386 120.400 -0.098 0.000 2.369 285 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 285 D C 0.572 176.840 176.300 -0.053 0.000 1.077 285 D CA 0.740 54.698 54.000 -0.069 0.000 0.842 285 D CB -1.166 39.613 40.800 -0.036 0.000 0.947 285 D HN 0.322 nan 8.370 nan 0.000 0.509 286 T N -1.418 113.085 114.554 -0.085 0.000 2.987 286 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 286 T C 0.792 175.437 174.700 -0.092 0.000 0.981 286 T CA -0.538 61.559 62.100 -0.006 0.000 1.031 286 T CB 0.768 69.626 68.868 -0.018 0.000 0.976 286 T HN -0.150 nan 8.240 nan 0.000 0.612 287 S N 2.383 118.029 115.700 -0.089 0.000 2.470 287 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 287 S C -0.363 173.917 174.600 -0.534 0.000 1.006 287 S CA 0.160 58.106 58.200 -0.424 0.000 0.934 287 S CB -0.229 62.712 63.200 -0.432 0.000 0.778 287 S HN 0.839 nan 8.310 nan 0.000 0.517 288 Y N -0.676 119.861 120.300 0.395 0.000 2.534 288 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 288 Y C -0.578 175.639 175.900 0.529 0.000 1.031 288 Y CA -1.335 57.060 58.100 0.492 0.000 1.022 288 Y CB 1.254 39.895 38.460 0.302 0.000 1.292 288 Y HN -0.095 nan 8.280 nan 0.000 0.459 289 C N 3.534 123.137 119.300 0.506 0.000 2.609 289 C HA 0.729 5.189 4.460 -0.000 0.000 0.313 289 C C -0.509 174.508 174.990 0.045 0.000 1.175 289 C CA -1.015 58.157 59.018 0.257 0.000 1.434 289 C CB 0.603 28.488 27.740 0.242 0.000 2.005 289 C HN 0.668 nan 8.230 nan 0.000 0.471 290 I N 2.724 123.285 120.570 -0.015 0.000 2.439 290 I HA 0.448 4.618 4.170 -0.000 0.000 0.283 290 I C -0.228 175.774 176.117 -0.192 0.000 1.023 290 I CA -0.364 60.877 61.300 -0.098 0.000 1.100 290 I CB 1.003 39.037 38.000 0.057 0.000 1.238 290 I HN 0.571 nan 8.210 nan 0.000 0.445 291 R N 7.063 127.415 120.500 -0.246 0.000 2.288 291 R HA 0.633 4.973 4.340 -0.000 0.000 0.326 291 R C -0.949 175.189 176.300 -0.271 0.000 0.959 291 R CA -0.608 55.349 56.100 -0.238 0.000 0.834 291 R CB 1.907 32.081 30.300 -0.210 0.000 1.157 291 R HN 0.549 nan 8.270 nan 0.000 0.470 292 I N 2.600 123.021 120.570 -0.250 0.000 2.328 292 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 292 I C -0.150 175.689 176.117 -0.463 0.000 1.012 292 I CA -0.428 60.601 61.300 -0.452 0.000 1.195 292 I CB 2.016 39.716 38.000 -0.500 0.000 1.350 292 I HN 0.400 nan 8.210 nan 0.000 0.464 293 T N 5.448 119.702 114.554 -0.499 0.000 2.756 293 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 293 T C -0.518 173.881 174.700 -0.503 0.000 0.985 293 T CA -0.405 61.491 62.100 -0.340 0.000 0.955 293 T CB 0.623 69.367 68.868 -0.207 0.000 0.930 293 T HN 0.339 nan 8.240 nan 0.000 0.451 294 W N 3.226 124.236 121.300 -0.482 0.000 2.365 294 W HA 0.539 5.199 4.660 -0.000 0.000 0.316 294 W C 0.621 176.787 176.519 -0.589 0.000 1.164 294 W CA -0.665 56.335 57.345 -0.576 0.000 1.204 294 W CB 1.219 30.132 29.460 -0.912 0.000 1.213 294 W HN 0.699 nan 8.180 nan 0.000 0.539 295 S N 2.551 118.204 115.700 -0.079 0.000 2.570 295 S HA 0.762 5.232 4.470 -0.000 0.000 0.270 295 S C -1.622 173.083 174.600 0.175 0.000 1.149 295 S CA -0.903 57.226 58.200 -0.118 0.000 0.837 295 S CB 1.955 65.068 63.200 -0.144 0.000 1.124 295 S HN 0.525 nan 8.310 nan 0.000 0.465 296 W N 0.672 122.007 121.300 0.057 0.000 3.296 296 W HA 0.783 5.443 4.660 -0.000 0.000 0.314 296 W C -1.759 174.818 176.519 0.098 0.000 1.238 296 W CA -0.687 56.722 57.345 0.106 0.000 1.193 296 W CB 1.036 30.678 29.460 0.303 0.000 1.383 296 W HN 0.724 nan 8.180 nan 0.000 0.545 297 N N 2.317 121.188 118.700 0.284 0.000 2.648 297 N HA 0.443 5.183 4.740 -0.000 0.000 0.261 297 N C -1.226 174.411 175.510 0.212 0.000 1.138 297 N CA -0.070 53.089 53.050 0.182 0.000 0.804 297 N CB 1.258 39.783 38.487 0.063 0.000 1.237 297 N HN 0.664 nan 8.380 nan 0.000 0.532 298 T N -1.994 112.744 114.554 0.307 0.000 2.907 298 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 298 T C 1.239 176.055 174.700 0.193 0.000 1.066 298 T CA -0.492 61.753 62.100 0.241 0.000 1.012 298 T CB 1.322 70.387 68.868 0.329 0.000 1.184 298 T HN 0.127 nan 8.240 nan 0.000 0.522 299 G N -0.118 108.766 108.800 0.139 0.000 2.403 299 G HA2 0.136 4.096 3.960 -0.000 0.000 0.216 299 G HA3 0.136 4.096 3.960 -0.000 0.000 0.216 299 G C -0.058 174.912 174.900 0.117 0.000 1.154 299 G CA 0.390 45.553 45.100 0.106 0.000 0.784 299 G HN 0.756 nan 8.290 nan 0.000 0.538 300 D N -0.188 120.301 120.400 0.149 0.000 2.342 300 D HA 0.582 5.222 4.640 -0.000 0.000 0.243 300 D C -0.005 176.393 176.300 0.163 0.000 1.019 300 D CA -0.359 53.719 54.000 0.130 0.000 0.864 300 D CB 1.934 42.800 40.800 0.109 0.000 1.315 300 D HN 0.181 nan 8.370 nan 0.000 0.468 301 A N 2.271 125.131 122.820 0.066 0.000 2.386 301 A HA 0.387 4.707 4.320 -0.000 0.000 0.248 301 A C -1.407 176.020 177.584 -0.263 0.000 1.082 301 A CA -0.812 51.202 52.037 -0.038 0.000 0.789 301 A CB 0.153 19.126 19.000 -0.044 0.000 1.025 301 A HN 0.322 nan 8.150 nan 0.000 0.490 302 P HA -0.114 nan 4.420 nan 0.000 0.217 302 P C 0.181 177.300 177.300 -0.302 0.000 1.151 302 P CA 1.447 64.005 63.100 -0.904 0.000 0.849 302 P CB 0.231 31.095 31.700 -1.393 0.000 0.787 303 E N -1.717 118.335 120.200 -0.247 0.000 2.369 303 E HA 0.475 4.825 4.350 -0.000 0.000 0.270 303 E C 0.224 176.759 176.600 -0.109 0.000 0.909 303 E CA -0.826 55.500 56.400 -0.123 0.000 0.775 303 E CB 1.399 31.035 29.700 -0.106 0.000 1.270 303 E HN -0.118 nan 8.360 nan 0.000 0.445 304 G N 0.406 109.161 108.800 -0.075 0.000 2.636 304 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.246 304 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.246 304 G C 0.722 175.567 174.900 -0.092 0.000 1.216 304 G CA 0.021 45.078 45.100 -0.072 0.000 0.854 304 G HN 0.401 nan 8.290 nan 0.000 0.572 305 Q N -0.564 119.179 119.800 -0.095 0.000 2.152 305 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 305 Q C 2.005 177.947 176.000 -0.097 0.000 0.985 305 Q CA 2.240 57.972 55.803 -0.119 0.000 0.863 305 Q CB -0.148 28.532 28.738 -0.098 0.000 0.904 305 Q HN 0.537 nan 8.270 nan 0.000 0.422 306 T N -0.229 114.285 114.554 -0.067 0.000 3.308 306 T HA 0.283 4.633 4.350 -0.000 0.000 0.270 306 T C -0.719 173.956 174.700 -0.041 0.000 0.992 306 T CA 0.139 62.210 62.100 -0.049 0.000 0.931 306 T CB -0.517 68.329 68.868 -0.036 0.000 1.142 306 T HN 0.341 nan 8.240 nan 0.000 0.525 307 S N 1.186 116.857 115.700 -0.049 0.000 2.499 307 S HA 0.658 5.128 4.470 -0.000 0.000 0.275 307 S C 0.403 174.985 174.600 -0.030 0.000 1.257 307 S CA -0.680 57.497 58.200 -0.038 0.000 1.050 307 S CB 1.289 64.463 63.200 -0.044 0.000 0.937 307 S HN 0.506 nan 8.310 nan 0.000 0.490 308 A N 3.956 126.764 122.820 -0.020 0.000 2.650 308 A HA 0.591 4.911 4.320 -0.000 0.000 0.320 308 A C 0.561 178.140 177.584 -0.008 0.000 1.466 308 A CA -0.529 51.501 52.037 -0.013 0.000 1.099 308 A CB -0.834 18.160 19.000 -0.010 0.000 1.136 308 A HN 1.147 nan 8.150 nan 0.000 0.532 309 T N -1.309 113.244 114.554 -0.002 0.000 2.933 309 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 309 T C -0.298 174.423 174.700 0.035 0.000 1.092 309 T CA -0.547 61.567 62.100 0.023 0.000 1.008 309 T CB 1.295 70.200 68.868 0.061 0.000 1.102 309 T HN 0.199 nan 8.240 nan 0.000 0.469 310 T N 3.497 118.086 114.554 0.058 0.000 2.794 310 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 310 T C 0.125 174.903 174.700 0.130 0.000 0.949 310 T CA -0.546 61.595 62.100 0.068 0.000 1.101 310 T CB 0.450 69.357 68.868 0.066 0.000 0.905 310 T HN 0.620 nan 8.240 nan 0.000 0.516 311 L N 6.657 127.899 121.223 0.032 0.000 2.454 311 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 311 L C -0.735 176.214 176.870 0.131 0.000 1.139 311 L CA 0.148 54.966 54.840 -0.036 0.000 0.911 311 L CB -0.604 41.181 42.059 -0.456 0.000 1.262 311 L HN 0.390 nan 8.230 nan 0.000 0.453 312 V N 3.981 124.056 119.914 0.268 0.000 2.417 312 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 312 V C 0.371 176.634 176.094 0.281 0.000 1.024 312 V CA -0.434 62.007 62.300 0.235 0.000 0.861 312 V CB 1.928 33.853 31.823 0.170 0.000 0.985 312 V HN 0.810 nan 8.190 nan 0.000 0.436 313 T N 1.201 115.905 114.554 0.252 0.000 2.867 313 T HA 0.563 4.912 4.350 -0.000 0.000 0.282 313 T C 0.228 175.069 174.700 0.235 0.000 1.000 313 T CA -0.458 61.804 62.100 0.270 0.000 1.042 313 T CB 1.479 70.489 68.868 0.237 0.000 0.973 313 T HN 0.801 nan 8.240 nan 0.000 0.465 314 S N 2.524 118.344 115.700 0.199 0.000 2.585 314 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 314 S C -2.659 171.996 174.600 0.091 0.000 1.339 314 S CA -1.174 57.072 58.200 0.078 0.000 1.028 314 S CB -0.405 62.875 63.200 0.134 0.000 0.906 314 S HN 0.614 nan 8.310 nan 0.000 0.528 315 P HA 0.174 nan 4.420 nan 0.000 0.265 315 P C -0.993 176.380 177.300 0.121 0.000 1.193 315 P CA 0.024 63.008 63.100 -0.194 0.000 0.765 315 P CB 0.012 31.431 31.700 -0.468 0.000 0.823 316 F N 3.499 123.465 119.950 0.027 0.000 2.444 316 F HA 0.445 4.972 4.527 0.000 0.000 0.342 316 F C -0.538 175.334 175.800 0.120 0.000 1.121 316 F CA -0.459 57.618 58.000 0.128 0.000 0.997 316 F CB 0.980 40.096 39.000 0.193 0.000 1.130 316 F HN 0.070 nan 8.300 nan 0.000 0.454 317 T N 8.252 122.576 114.554 -0.383 0.000 2.770 317 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 317 T C -0.783 173.393 174.700 -0.873 0.000 0.988 317 T CA -0.205 61.595 62.100 -0.499 0.000 0.957 317 T CB 0.359 69.147 68.868 -0.134 0.000 0.930 317 T HN 0.459 nan 8.240 nan 0.000 0.443 318 F N 0.791 120.091 119.950 -1.083 0.000 2.631 318 F HA 0.874 5.401 4.527 0.000 0.000 0.328 318 F C -1.577 173.696 175.800 -0.878 0.000 1.067 318 F CA -1.740 55.769 58.000 -0.819 0.000 0.969 318 F CB 1.256 39.945 39.000 -0.518 0.000 1.332 318 F HN 0.385 nan 8.300 nan 0.000 0.490 319 Y N 0.386 120.728 120.300 0.069 0.000 2.499 319 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 319 Y C -1.026 174.978 175.900 0.174 0.000 0.987 319 Y CA -1.282 56.790 58.100 -0.048 0.000 1.044 319 Y CB 1.987 40.431 38.460 -0.027 0.000 1.245 319 Y HN 0.707 nan 8.280 nan 0.000 0.461 320 Y N -1.094 119.324 120.300 0.197 0.000 2.597 320 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 320 Y C -1.414 174.642 175.900 0.259 0.000 1.097 320 Y CA -2.172 56.078 58.100 0.250 0.000 1.037 320 Y CB 0.797 39.299 38.460 0.070 0.000 1.305 320 Y HN 0.492 nan 8.280 nan 0.000 0.463 321 I N 4.826 125.756 120.570 0.600 0.000 2.471 321 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 321 I C 0.455 176.813 176.117 0.402 0.000 1.079 321 I CA -0.300 61.194 61.300 0.324 0.000 1.398 321 I CB 0.499 38.581 38.000 0.136 0.000 1.403 321 I HN 0.709 nan 8.210 nan 0.000 0.530 322 R N 4.787 125.404 120.500 0.194 0.000 2.500 322 R HA 0.418 4.758 4.340 -0.000 0.000 0.277 322 R C -0.343 176.017 176.300 0.100 0.000 1.026 322 R CA -0.773 55.431 56.100 0.173 0.000 1.058 322 R CB 1.159 31.462 30.300 0.006 0.000 1.078 322 R HN 0.458 nan 8.270 nan 0.000 0.509 323 E N 1.111 121.357 120.200 0.076 0.000 2.404 323 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 323 E C -0.801 175.801 176.600 0.002 0.000 1.074 323 E CA 0.030 56.462 56.400 0.053 0.000 0.917 323 E CB 0.698 30.403 29.700 0.008 0.000 0.965 323 E HN 0.454 nan 8.360 nan 0.000 0.433 324 D N 2.644 123.057 120.400 0.023 0.000 2.283 324 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 324 D C -0.294 176.011 176.300 0.008 0.000 1.072 324 D CA -0.286 53.714 54.000 0.000 0.000 0.929 324 D CB 0.770 41.576 40.800 0.010 0.000 1.182 324 D HN 0.451 nan 8.370 nan 0.000 0.433 325 D N 0.000 120.394 120.400 -0.010 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 325 D CA 0.000 54.004 54.000 0.006 0.000 0.868 325 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683