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 3exw_1_A DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTTANCQI MASSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNDFNMLTT HKNINFTAEL FFDSTGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE ALTNAKGFMP STTAYPFNVN SREKENYIYG TCYYTASDHT AFPIDISVML DATA SEQUENCE NQRALNNETS YCIRVTWSWN TGVAPEVQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.250 176.300 -0.083 0.000 2.045 128 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 128 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 129 D N 1.990 122.344 120.400 -0.077 0.000 2.264 129 D HA -0.079 4.558 4.640 -0.004 0.000 0.208 129 D C 1.320 177.555 176.300 -0.109 0.000 0.966 129 D CA 0.873 54.821 54.000 -0.087 0.000 0.864 129 D CB 0.335 41.087 40.800 -0.080 0.000 0.933 129 D HN 0.280 nan 8.370 nan 0.000 0.499 130 N N 0.274 118.906 118.700 -0.114 0.000 2.205 130 N HA -0.136 4.601 4.740 -0.004 0.000 0.186 130 N C 1.875 177.284 175.510 -0.168 0.000 1.015 130 N CA 0.994 53.966 53.050 -0.129 0.000 0.862 130 N CB -0.320 38.116 38.487 -0.085 0.000 0.986 130 N HN 0.574 nan 8.380 nan 0.000 0.429 131 I N -2.426 117.990 120.570 -0.257 0.000 3.444 131 I HA 0.095 4.262 4.170 -0.004 0.000 0.287 131 I C 0.803 176.877 176.117 -0.071 0.000 1.302 131 I CA 0.673 61.660 61.300 -0.521 0.000 1.368 131 I CB -0.122 37.571 38.000 -0.512 0.000 1.048 131 I HN -0.179 nan 8.210 nan 0.000 0.487 132 N N 1.203 119.901 118.700 -0.002 0.000 2.398 132 N HA 0.073 4.811 4.740 -0.004 0.000 0.188 132 N C -0.067 175.592 175.510 0.248 0.000 1.122 132 N CA 0.421 53.527 53.050 0.093 0.000 0.866 132 N CB 0.323 38.789 38.487 -0.035 0.000 0.970 132 N HN 0.366 nan 8.380 nan 0.000 0.462 133 T N 0.951 115.597 114.554 0.152 0.000 2.829 133 T HA 0.446 4.794 4.350 -0.004 0.000 0.280 133 T C -0.836 173.789 174.700 -0.126 0.000 0.999 133 T CA -0.477 61.609 62.100 -0.023 0.000 0.983 133 T CB 2.150 70.794 68.868 -0.373 0.000 0.968 133 T HN -0.140 nan 8.240 nan 0.000 0.446 134 L N 5.869 126.855 121.223 -0.396 0.000 2.343 134 L HA 0.821 5.158 4.340 -0.004 0.000 0.278 134 L C -1.515 175.325 176.870 -0.050 0.000 0.996 134 L CA -0.268 54.280 54.840 -0.487 0.000 0.831 134 L CB 0.760 42.132 42.059 -1.146 0.000 1.232 134 L HN 0.791 nan 8.230 nan 0.000 0.413 135 W N 2.863 124.071 121.300 -0.153 0.000 2.961 135 W HA 0.498 5.155 4.660 -0.005 0.000 0.368 135 W C -0.038 176.459 176.519 -0.037 0.000 1.213 135 W CA -0.420 56.893 57.345 -0.054 0.000 1.173 135 W CB 0.342 29.796 29.460 -0.010 0.000 1.487 135 W HN 0.480 nan 8.180 nan 0.000 0.585 136 T N -0.527 113.976 114.554 -0.086 0.000 3.100 136 T HA 0.435 4.782 4.350 -0.004 0.000 0.253 136 T C 1.040 175.401 174.700 -0.567 0.000 1.118 136 T CA 0.841 62.790 62.100 -0.251 0.000 1.058 136 T CB -0.677 68.084 68.868 -0.178 0.000 0.953 136 T HN 1.903 nan 8.240 nan 0.000 0.515 137 G N 0.879 108.857 108.800 -1.370 0.000 2.855 137 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.352 137 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.352 137 G C -0.608 173.690 174.900 -1.004 0.000 1.415 137 G CA -0.600 43.581 45.100 -1.532 0.000 0.871 137 G HN 0.700 nan 8.290 nan 0.000 0.543 138 V N 0.981 120.473 119.914 -0.704 0.000 2.509 138 V HA 0.508 4.625 4.120 -0.004 0.000 0.284 138 V C 0.980 176.965 176.094 -0.182 0.000 1.047 138 V CA 0.446 62.557 62.300 -0.316 0.000 0.952 138 V CB 1.354 33.098 31.823 -0.132 0.000 0.988 138 V HN 1.645 nan 8.190 nan 0.000 0.469 139 N N 3.712 122.347 118.700 -0.108 0.000 2.684 139 N HA -0.139 4.599 4.740 -0.004 0.000 0.284 139 N C -2.445 173.010 175.510 -0.090 0.000 1.067 139 N CA 0.027 53.036 53.050 -0.067 0.000 0.791 139 N CB -0.575 37.907 38.487 -0.008 0.000 0.934 139 N HN 0.518 nan 8.380 nan 0.000 0.566 140 P HA 0.034 nan 4.420 nan 0.000 0.267 140 P C 0.899 178.154 177.300 -0.075 0.000 1.200 140 P CA -0.151 62.884 63.100 -0.108 0.000 0.772 140 P CB 0.505 32.131 31.700 -0.124 0.000 0.855 141 T N -0.820 113.697 114.554 -0.062 0.000 2.788 141 T HA -0.039 4.309 4.350 -0.004 0.000 0.268 141 T C 0.938 175.609 174.700 -0.047 0.000 1.044 141 T CA 1.691 63.764 62.100 -0.045 0.000 1.139 141 T CB -0.450 68.396 68.868 -0.036 0.000 0.867 141 T HN 0.698 nan 8.240 nan 0.000 0.454 142 T N -0.813 113.706 114.554 -0.057 0.000 2.916 142 T HA 0.758 5.106 4.350 -0.004 0.000 0.292 142 T C -0.372 174.281 174.700 -0.078 0.000 1.055 142 T CA -0.947 61.117 62.100 -0.060 0.000 1.009 142 T CB 1.872 70.709 68.868 -0.052 0.000 1.118 142 T HN 0.160 nan 8.240 nan 0.000 0.497 143 A N 2.365 125.133 122.820 -0.086 0.000 2.567 143 A HA 0.288 4.605 4.320 -0.004 0.000 0.240 143 A C 1.150 178.670 177.584 -0.107 0.000 1.053 143 A CA -0.184 51.785 52.037 -0.113 0.000 0.755 143 A CB -0.459 18.465 19.000 -0.127 0.000 0.978 143 A HN 0.947 nan 8.150 nan 0.000 0.507 144 N N 0.692 119.320 118.700 -0.120 0.000 2.187 144 N HA 0.126 4.863 4.740 -0.004 0.000 0.212 144 N C -0.409 175.039 175.510 -0.103 0.000 1.152 144 N CA 0.123 53.111 53.050 -0.103 0.000 0.872 144 N CB 0.051 38.476 38.487 -0.105 0.000 1.025 144 N HN 0.486 nan 8.380 nan 0.000 0.514 145 C N 0.396 119.619 119.300 -0.129 0.000 2.686 145 C HA 0.507 4.965 4.460 -0.004 0.000 0.318 145 C C -1.466 173.432 174.990 -0.153 0.000 1.160 145 C CA -0.594 58.347 59.018 -0.129 0.000 1.396 145 C CB 1.197 28.850 27.740 -0.146 0.000 1.924 145 C HN 0.469 nan 8.230 nan 0.000 0.471 146 Q N 4.878 124.612 119.800 -0.109 0.000 2.413 146 Q HA 0.443 4.780 4.340 -0.004 0.000 0.258 146 Q C -0.069 175.887 176.000 -0.073 0.000 1.037 146 Q CA -0.333 55.406 55.803 -0.105 0.000 0.764 146 Q CB 1.003 29.703 28.738 -0.063 0.000 1.217 146 Q HN 0.900 nan 8.270 nan 0.000 0.490 147 I N 2.501 123.004 120.570 -0.113 0.000 2.867 147 I HA 0.056 4.223 4.170 -0.004 0.000 0.265 147 I C 0.531 176.680 176.117 0.053 0.000 1.162 147 I CA 0.542 61.836 61.300 -0.010 0.000 1.471 147 I CB 0.482 38.460 38.000 -0.037 0.000 1.123 147 I HN 0.593 nan 8.210 nan 0.000 0.440 148 M N 0.142 119.752 119.600 0.017 0.000 2.209 148 M HA 0.300 4.778 4.480 -0.004 0.000 0.355 148 M C 0.875 177.189 176.300 0.023 0.000 1.171 148 M CA -0.252 55.076 55.300 0.046 0.000 1.069 148 M CB 1.897 34.528 32.600 0.052 0.000 1.622 148 M HN -0.014 nan 8.290 nan 0.000 0.459 149 A N 1.282 124.119 122.820 0.029 0.000 2.123 149 A HA -0.033 4.285 4.320 -0.004 0.000 0.214 149 A C 1.989 179.579 177.584 0.009 0.000 1.152 149 A CA 1.300 53.350 52.037 0.022 0.000 0.728 149 A CB -0.411 18.607 19.000 0.028 0.000 0.814 149 A HN 0.895 nan 8.150 nan 0.000 0.464 150 S N -0.163 115.541 115.700 0.006 0.000 2.453 150 S HA 0.014 4.481 4.470 -0.004 0.000 0.231 150 S C 0.885 175.483 174.600 -0.004 0.000 1.005 150 S CA 0.533 58.733 58.200 -0.001 0.000 0.949 150 S CB -0.499 62.698 63.200 -0.005 0.000 0.774 150 S HN 0.273 nan 8.310 nan 0.000 0.510 151 S N 2.606 118.302 115.700 -0.005 0.000 2.506 151 S HA 0.246 4.713 4.470 -0.004 0.000 0.291 151 S C 0.635 175.225 174.600 -0.016 0.000 1.230 151 S CA -0.034 58.157 58.200 -0.015 0.000 1.107 151 S CB -0.008 63.174 63.200 -0.030 0.000 0.942 151 S HN 0.608 nan 8.310 nan 0.000 0.502 152 E N 2.023 122.214 120.200 -0.015 0.000 3.296 152 E HA -0.310 4.038 4.350 -0.004 0.000 0.422 152 E C 0.398 176.983 176.600 -0.025 0.000 1.557 152 E CA 2.188 58.576 56.400 -0.019 0.000 1.302 152 E CB -1.072 28.615 29.700 -0.021 0.000 1.497 152 E HN 0.828 nan 8.360 nan 0.000 0.467 153 S N -0.973 114.706 115.700 -0.035 0.000 2.851 153 S HA 0.624 5.092 4.470 -0.004 0.000 0.313 153 S C -0.805 173.758 174.600 -0.062 0.000 1.163 153 S CA -0.758 57.416 58.200 -0.042 0.000 0.850 153 S CB 0.855 64.032 63.200 -0.039 0.000 1.245 153 S HN 0.381 nan 8.310 nan 0.000 0.558 154 N N 2.558 121.215 118.700 -0.072 0.000 2.357 154 N HA 0.151 4.888 4.740 -0.004 0.000 0.257 154 N C -0.135 175.296 175.510 -0.133 0.000 1.250 154 N CA 0.478 53.465 53.050 -0.104 0.000 0.862 154 N CB 0.245 38.672 38.487 -0.099 0.000 1.066 154 N HN 0.779 nan 8.380 nan 0.000 0.468 155 D N -1.166 119.113 120.400 -0.201 0.000 2.500 155 D HA 0.118 4.755 4.640 -0.004 0.000 0.217 155 D C 0.287 176.329 176.300 -0.431 0.000 1.159 155 D CA -0.312 53.538 54.000 -0.249 0.000 0.828 155 D CB -0.429 40.240 40.800 -0.218 0.000 1.039 155 D HN 0.498 nan 8.370 nan 0.000 0.512 156 C N -1.179 117.858 119.300 -0.440 0.000 3.321 156 C HA 0.701 5.158 4.460 -0.004 0.000 0.329 156 C C -1.480 173.326 174.990 -0.306 0.000 1.394 156 C CA -1.367 57.356 59.018 -0.491 0.000 1.291 156 C CB 1.361 28.548 27.740 -0.922 0.000 1.606 156 C HN -0.025 nan 8.230 nan 0.000 0.463 157 K N 1.169 121.419 120.400 -0.250 0.000 2.264 157 K HA 0.558 4.875 4.320 -0.004 0.000 0.277 157 K C -0.904 175.560 176.600 -0.226 0.000 1.067 157 K CA -0.360 55.806 56.287 -0.202 0.000 0.900 157 K CB 1.384 33.789 32.500 -0.159 0.000 1.124 157 K HN 0.574 nan 8.250 nan 0.000 0.469 158 L N 5.351 126.458 121.223 -0.193 0.000 2.315 158 L HA 0.182 4.519 4.340 -0.004 0.000 0.283 158 L C -0.657 176.093 176.870 -0.200 0.000 1.089 158 L CA -0.204 54.543 54.840 -0.154 0.000 0.833 158 L CB 0.257 42.282 42.059 -0.055 0.000 1.170 158 L HN 0.476 nan 8.230 nan 0.000 0.442 159 I N 6.700 127.059 120.570 -0.353 0.000 2.337 159 I HA 0.257 4.425 4.170 -0.004 0.000 0.291 159 I C -0.293 175.760 176.117 -0.107 0.000 1.046 159 I CA -0.425 60.660 61.300 -0.359 0.000 1.324 159 I CB 0.722 38.228 38.000 -0.824 0.000 1.409 159 I HN 0.469 nan 8.210 nan 0.000 0.494 160 L N 6.867 128.122 121.223 0.054 0.000 2.409 160 L HA 0.611 4.949 4.340 -0.004 0.000 0.272 160 L C -0.508 176.538 176.870 0.294 0.000 0.980 160 L CA 0.210 55.169 54.840 0.199 0.000 0.826 160 L CB 2.111 44.279 42.059 0.182 0.000 1.268 160 L HN 0.565 nan 8.230 nan 0.000 0.407 161 T N 6.215 121.002 114.554 0.387 0.000 2.840 161 T HA 0.590 4.937 4.350 -0.004 0.000 0.287 161 T C -0.594 174.213 174.700 0.179 0.000 0.991 161 T CA -0.303 62.016 62.100 0.366 0.000 0.964 161 T CB 0.924 70.048 68.868 0.425 0.000 0.954 161 T HN 0.429 nan 8.240 nan 0.000 0.438 162 L N 3.430 124.709 121.223 0.094 0.000 2.287 162 L HA 0.725 5.063 4.340 -0.004 0.000 0.287 162 L C -0.597 176.327 176.870 0.089 0.000 1.022 162 L CA -1.097 53.768 54.840 0.043 0.000 0.814 162 L CB 1.524 43.625 42.059 0.069 0.000 1.217 162 L HN 0.321 nan 8.230 nan 0.000 0.420 163 V N 3.037 122.967 119.914 0.028 0.000 2.487 163 V HA 0.291 4.408 4.120 -0.004 0.000 0.298 163 V C 0.041 176.122 176.094 -0.021 0.000 1.028 163 V CA -1.019 61.303 62.300 0.037 0.000 0.860 163 V CB 1.912 33.696 31.823 -0.065 0.000 0.991 163 V HN 0.636 nan 8.190 nan 0.000 0.427 164 K N 2.900 123.276 120.400 -0.041 0.000 2.412 164 K HA 0.368 4.686 4.320 -0.004 0.000 0.284 164 K C 0.126 176.645 176.600 -0.136 0.000 1.046 164 K CA 0.135 56.301 56.287 -0.201 0.000 0.999 164 K CB 0.553 32.839 32.500 -0.356 0.000 0.941 164 K HN 0.905 nan 8.250 nan 0.000 0.474 165 T N 0.480 114.957 114.554 -0.128 0.000 3.133 165 T HA 0.423 4.771 4.350 -0.004 0.000 0.368 165 T C 0.705 175.359 174.700 -0.077 0.000 1.190 165 T CA -0.390 61.661 62.100 -0.082 0.000 1.282 165 T CB 1.027 69.870 68.868 -0.041 0.000 1.042 165 T HN 0.801 nan 8.240 nan 0.000 0.536 166 G N 3.020 111.771 108.800 -0.081 0.000 2.634 166 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.309 166 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.309 166 G C 1.272 176.125 174.900 -0.078 0.000 1.265 166 G CA 0.447 45.504 45.100 -0.072 0.000 0.998 166 G HN 1.718 nan 8.290 nan 0.000 0.551 167 A N -0.312 122.474 122.820 -0.056 0.000 2.239 167 A HA 0.558 4.876 4.320 -0.004 0.000 0.209 167 A C 1.246 178.807 177.584 -0.037 0.000 1.171 167 A CA 1.369 53.380 52.037 -0.043 0.000 0.768 167 A CB -0.290 18.695 19.000 -0.024 0.000 0.790 167 A HN 0.686 nan 8.150 nan 0.000 0.478 168 L N -1.238 119.951 121.223 -0.056 0.000 2.313 168 L HA 0.553 4.891 4.340 -0.004 0.000 0.268 168 L C -0.585 176.175 176.870 -0.183 0.000 1.010 168 L CA -1.029 53.769 54.840 -0.072 0.000 0.814 168 L CB 1.866 43.921 42.059 -0.007 0.000 1.304 168 L HN -0.136 nan 8.230 nan 0.000 0.441 169 V N 0.035 119.718 119.914 -0.385 0.000 2.435 169 V HA 0.284 4.402 4.120 -0.004 0.000 0.290 169 V C -0.028 175.761 176.094 -0.508 0.000 1.030 169 V CA -0.395 61.602 62.300 -0.504 0.000 0.881 169 V CB 1.914 33.254 31.823 -0.804 0.000 0.983 169 V HN 0.750 nan 8.190 nan 0.000 0.445 170 T N 5.180 119.530 114.554 -0.339 0.000 2.729 170 T HA 0.574 4.921 4.350 -0.004 0.000 0.296 170 T C 0.105 174.517 174.700 -0.480 0.000 0.928 170 T CA -0.092 61.742 62.100 -0.443 0.000 1.045 170 T CB 0.841 69.579 68.868 -0.216 0.000 0.902 170 T HN 0.860 nan 8.240 nan 0.000 0.500 171 A N 3.770 126.134 122.820 -0.759 0.000 2.318 171 A HA 0.795 5.112 4.320 -0.004 0.000 0.324 171 A C -1.004 176.323 177.584 -0.427 0.000 1.170 171 A CA -0.722 50.905 52.037 -0.683 0.000 0.810 171 A CB 0.629 18.845 19.000 -1.307 0.000 1.198 171 A HN 0.824 nan 8.150 nan 0.000 0.484 172 F N 3.184 123.018 119.950 -0.193 0.000 2.612 172 F HA 0.591 5.115 4.527 -0.004 0.000 0.332 172 F C -1.215 174.731 175.800 0.244 0.000 1.167 172 F CA -0.625 57.390 58.000 0.025 0.000 0.970 172 F CB 1.641 40.669 39.000 0.046 0.000 1.234 172 F HN 0.529 nan 8.300 nan 0.000 0.453 173 V N 8.259 128.234 119.914 0.102 0.000 2.808 173 V HA 0.740 4.858 4.120 -0.004 0.000 0.308 173 V C -1.916 174.459 176.094 0.468 0.000 1.099 173 V CA -0.415 62.071 62.300 0.311 0.000 0.920 173 V CB 1.984 34.089 31.823 0.470 0.000 1.014 173 V HN 0.777 nan 8.190 nan 0.000 0.425 174 Y N 4.345 124.776 120.300 0.219 0.000 2.725 174 Y HA 0.860 5.408 4.550 -0.004 0.000 0.333 174 Y C -1.036 174.925 175.900 0.102 0.000 1.242 174 Y CA -1.008 57.237 58.100 0.241 0.000 1.059 174 Y CB 1.403 39.927 38.460 0.107 0.000 1.306 174 Y HN 0.695 nan 8.280 nan 0.000 0.454 175 V N 0.042 119.987 119.914 0.052 0.000 2.680 175 V HA 0.765 4.883 4.120 -0.004 0.000 0.309 175 V C -0.863 175.258 176.094 0.044 0.000 1.052 175 V CA -1.125 61.106 62.300 -0.115 0.000 0.908 175 V CB 1.650 33.314 31.823 -0.265 0.000 1.001 175 V HN 0.782 nan 8.190 nan 0.000 0.431 176 I N 3.852 124.403 120.570 -0.033 0.000 2.382 176 I HA 0.597 4.765 4.170 -0.004 0.000 0.285 176 I C 1.061 177.162 176.117 -0.027 0.000 1.007 176 I CA -0.391 60.935 61.300 0.044 0.000 1.142 176 I CB 1.506 39.531 38.000 0.043 0.000 1.289 176 I HN 0.929 nan 8.210 nan 0.000 0.453 177 G N 4.118 112.980 108.800 0.103 0.000 2.491 177 G HA2 0.375 4.332 3.960 -0.004 0.000 0.242 177 G HA3 0.375 4.332 3.960 -0.004 0.000 0.242 177 G C 0.521 175.432 174.900 0.018 0.000 1.266 177 G CA -0.178 44.995 45.100 0.122 0.000 0.844 177 G HN 0.454 nan 8.290 nan 0.000 0.571 178 V N 1.052 120.932 119.914 -0.057 0.000 3.159 178 V HA 0.108 4.226 4.120 -0.004 0.000 0.234 178 V C 1.556 177.643 176.094 -0.012 0.000 1.313 178 V CA 1.072 63.345 62.300 -0.045 0.000 1.271 178 V CB 0.106 31.871 31.823 -0.096 0.000 1.053 178 V HN 0.877 nan 8.190 nan 0.000 0.476 179 S N 0.738 116.430 115.700 -0.013 0.000 2.601 179 S HA 0.131 4.599 4.470 -0.004 0.000 0.271 179 S C 0.981 175.615 174.600 0.058 0.000 1.305 179 S CA 0.034 58.242 58.200 0.013 0.000 1.022 179 S CB 0.799 63.997 63.200 -0.003 0.000 0.940 179 S HN 0.371 nan 8.310 nan 0.000 0.525 180 N N 1.461 120.180 118.700 0.032 0.000 2.120 180 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 180 N C 0.731 176.259 175.510 0.031 0.000 1.024 180 N CA 1.638 54.705 53.050 0.028 0.000 0.852 180 N CB -0.429 38.066 38.487 0.014 0.000 1.003 180 N HN 0.710 nan 8.380 nan 0.000 0.424 181 D N -0.053 120.368 120.400 0.036 0.000 2.144 181 D HA -0.138 4.499 4.640 -0.004 0.000 0.199 181 D C 1.627 177.940 176.300 0.021 0.000 0.984 181 D CA 0.563 54.580 54.000 0.027 0.000 0.834 181 D CB -0.441 40.372 40.800 0.022 0.000 0.955 181 D HN 0.288 nan 8.370 nan 0.000 0.465 182 F N 1.962 121.850 119.950 -0.103 0.000 2.113 182 F HA -0.129 4.394 4.527 -0.006 0.000 0.297 182 F C 1.932 177.647 175.800 -0.141 0.000 1.103 182 F CA 1.078 58.976 58.000 -0.170 0.000 1.248 182 F CB -0.173 38.697 39.000 -0.217 0.000 0.999 182 F HN -0.157 nan 8.300 nan 0.000 0.475 183 N N -0.023 118.666 118.700 -0.018 0.000 2.223 183 N HA -0.150 4.588 4.740 -0.004 0.000 0.185 183 N C 1.668 177.098 175.510 -0.133 0.000 1.016 183 N CA 1.185 54.182 53.050 -0.087 0.000 0.863 183 N CB -0.325 38.172 38.487 0.017 0.000 0.983 183 N HN 0.298 nan 8.380 nan 0.000 0.429 184 M N 0.428 119.981 119.600 -0.077 0.000 2.618 184 M HA 0.118 4.595 4.480 -0.004 0.000 0.240 184 M C 1.638 177.957 176.300 0.032 0.000 1.123 184 M CA 0.170 55.450 55.300 -0.034 0.000 1.060 184 M CB -0.635 31.972 32.600 0.011 0.000 1.535 184 M HN 0.109 nan 8.290 nan 0.000 0.507 185 L N 0.245 121.440 121.223 -0.046 0.000 2.187 185 L HA -0.212 4.125 4.340 -0.004 0.000 0.213 185 L C 2.214 179.223 176.870 0.231 0.000 1.100 185 L CA 1.682 56.558 54.840 0.059 0.000 0.765 185 L CB -1.087 40.843 42.059 -0.214 0.000 0.904 185 L HN 0.416 nan 8.230 nan 0.000 0.437 186 T N -5.043 109.510 114.554 -0.002 0.000 3.163 186 T HA -0.085 4.263 4.350 -0.004 0.000 0.260 186 T C 1.526 176.126 174.700 -0.166 0.000 1.156 186 T CA 1.004 62.995 62.100 -0.182 0.000 1.072 186 T CB -0.567 67.972 68.868 -0.550 0.000 0.937 186 T HN 0.447 nan 8.240 nan 0.000 0.528 187 T N -1.105 113.384 114.554 -0.109 0.000 3.107 187 T HA 0.139 4.486 4.350 -0.004 0.000 0.249 187 T C 0.356 174.849 174.700 -0.345 0.000 1.096 187 T CA -0.414 61.542 62.100 -0.241 0.000 1.012 187 T CB -0.364 68.324 68.868 -0.299 0.000 0.977 187 T HN 0.523 nan 8.240 nan 0.000 0.527 188 H N 1.139 120.254 119.070 0.076 0.000 2.573 188 H HA 0.390 4.945 4.556 -0.003 0.000 0.351 188 H C 0.684 176.179 175.328 0.278 0.000 1.163 188 H CA -0.668 55.448 56.048 0.113 0.000 1.205 188 H CB 2.334 32.125 29.762 0.049 0.000 1.605 188 H HN 0.248 nan 8.280 nan 0.000 0.525 189 K N 0.370 120.963 120.400 0.320 0.000 2.361 189 K HA 0.000 4.317 4.320 -0.004 0.000 0.196 189 K C 0.306 177.115 176.600 0.349 0.000 1.039 189 K CA 0.554 57.057 56.287 0.360 0.000 1.001 189 K CB 0.558 33.182 32.500 0.207 0.000 0.795 189 K HN 0.167 nan 8.250 nan 0.000 0.495 190 N N 0.938 119.713 118.700 0.125 0.000 2.609 190 N HA 0.260 4.998 4.740 -0.004 0.000 0.268 190 N C -1.751 173.591 175.510 -0.280 0.000 1.106 190 N CA -0.669 52.338 53.050 -0.072 0.000 0.823 190 N CB 0.711 39.191 38.487 -0.011 0.000 1.263 190 N HN 0.076 nan 8.380 nan 0.000 0.533 191 I N 2.468 122.651 120.570 -0.644 0.000 2.769 191 I HA 0.469 4.636 4.170 -0.004 0.000 0.298 191 I C -0.836 174.915 176.117 -0.610 0.000 1.128 191 I CA -0.635 60.235 61.300 -0.716 0.000 1.031 191 I CB 2.151 39.442 38.000 -1.182 0.000 1.235 191 I HN 0.631 nan 8.210 nan 0.000 0.423 192 N N 4.943 123.444 118.700 -0.331 0.000 2.367 192 N HA 0.575 5.312 4.740 -0.004 0.000 0.278 192 N C -1.776 173.724 175.510 -0.017 0.000 1.117 192 N CA -0.444 52.457 53.050 -0.249 0.000 0.867 192 N CB 2.954 41.328 38.487 -0.189 0.000 1.649 192 N HN 0.365 nan 8.380 nan 0.000 0.479 193 F N -1.588 118.376 119.950 0.022 0.000 2.613 193 F HA 0.741 5.265 4.527 -0.006 0.000 0.310 193 F C -1.251 174.694 175.800 0.241 0.000 1.085 193 F CA -0.729 57.338 58.000 0.112 0.000 0.945 193 F CB 2.068 41.154 39.000 0.142 0.000 1.298 193 F HN 0.282 nan 8.300 nan 0.000 0.455 194 T N 1.808 116.596 114.554 0.391 0.000 2.881 194 T HA 0.726 5.073 4.350 -0.004 0.000 0.290 194 T C -0.780 174.104 174.700 0.306 0.000 1.000 194 T CA -0.604 61.654 62.100 0.263 0.000 0.978 194 T CB 1.586 70.513 68.868 0.099 0.000 0.997 194 T HN 0.955 nan 8.240 nan 0.000 0.443 195 A N 3.226 126.249 122.820 0.337 0.000 2.252 195 A HA 0.549 4.866 4.320 -0.004 0.000 0.309 195 A C 0.086 177.685 177.584 0.025 0.000 1.285 195 A CA -0.574 51.594 52.037 0.219 0.000 0.900 195 A CB 0.204 19.413 19.000 0.348 0.000 1.157 195 A HN 0.808 nan 8.150 nan 0.000 0.536 196 E N 2.419 122.575 120.200 -0.074 0.000 2.146 196 E HA 0.437 4.785 4.350 -0.004 0.000 0.282 196 E C -1.206 175.089 176.600 -0.509 0.000 0.989 196 E CA -0.206 55.992 56.400 -0.335 0.000 0.799 196 E CB 1.349 30.868 29.700 -0.302 0.000 1.088 196 E HN 0.613 nan 8.360 nan 0.000 0.397 197 L N 4.546 125.419 121.223 -0.583 0.000 2.319 197 L HA 0.488 4.825 4.340 -0.004 0.000 0.281 197 L C -0.778 175.680 176.870 -0.686 0.000 1.005 197 L CA -0.614 53.916 54.840 -0.517 0.000 0.828 197 L CB 0.552 42.524 42.059 -0.145 0.000 1.227 197 L HN 0.443 nan 8.230 nan 0.000 0.415 198 F N 2.589 122.325 119.950 -0.356 0.000 2.495 198 F HA 0.622 5.151 4.527 0.002 0.000 0.327 198 F C -0.286 175.250 175.800 -0.440 0.000 1.103 198 F CA -0.597 57.283 58.000 -0.199 0.000 0.949 198 F CB 1.741 40.694 39.000 -0.077 0.000 1.142 198 F HN 0.155 nan 8.300 nan 0.000 0.457 199 F N 0.860 121.010 119.950 0.334 0.000 2.563 199 F HA 0.355 4.879 4.527 -0.005 0.000 0.316 199 F C 0.008 175.971 175.800 0.272 0.000 1.076 199 F CA -1.175 56.991 58.000 0.276 0.000 0.921 199 F CB 1.317 40.494 39.000 0.295 0.000 1.209 199 F HN 0.439 nan 8.300 nan 0.000 0.462 200 D N -0.615 120.010 120.400 0.374 0.000 2.440 200 D HA 0.137 4.774 4.640 -0.004 0.000 0.269 200 D C 1.121 177.612 176.300 0.319 0.000 1.249 200 D CA -0.204 53.946 54.000 0.249 0.000 1.055 200 D CB 0.162 41.055 40.800 0.155 0.000 1.104 200 D HN 0.411 nan 8.370 nan 0.000 0.561 201 S N -2.280 113.540 115.700 0.200 0.000 2.515 201 S HA -0.099 4.368 4.470 -0.004 0.000 0.231 201 S C 1.349 176.121 174.600 0.287 0.000 0.987 201 S CA 0.982 59.309 58.200 0.212 0.000 0.936 201 S CB -1.085 62.171 63.200 0.093 0.000 0.766 201 S HN 0.692 nan 8.310 nan 0.000 0.528 202 T N -3.367 111.331 114.554 0.239 0.000 3.129 202 T HA 0.593 4.940 4.350 -0.004 0.000 0.267 202 T C 1.226 176.037 174.700 0.184 0.000 1.018 202 T CA 0.190 62.404 62.100 0.189 0.000 0.903 202 T CB 0.159 69.107 68.868 0.134 0.000 1.067 202 T HN 1.070 nan 8.240 nan 0.000 0.549 203 G N 1.827 110.776 108.800 0.247 0.000 2.132 203 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.234 203 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.234 203 G C -0.303 174.765 174.900 0.280 0.000 0.989 203 G CA -0.540 44.665 45.100 0.175 0.000 0.676 203 G HN 0.582 nan 8.290 nan 0.000 0.522 204 N N 0.139 119.026 118.700 0.312 0.000 2.438 204 N HA 0.425 5.163 4.740 -0.004 0.000 0.282 204 N C 0.205 175.896 175.510 0.302 0.000 1.037 204 N CA -0.584 52.628 53.050 0.271 0.000 0.942 204 N CB 2.026 40.605 38.487 0.154 0.000 1.136 204 N HN 0.282 nan 8.380 nan 0.000 0.481 205 L N 2.715 124.065 121.223 0.212 0.000 2.540 205 L HA 0.056 4.394 4.340 -0.004 0.000 0.276 205 L C -0.339 176.488 176.870 -0.071 0.000 1.212 205 L CA 0.352 55.111 54.840 -0.135 0.000 0.893 205 L CB 0.142 42.112 42.059 -0.148 0.000 1.138 205 L HN 0.402 nan 8.230 nan 0.000 0.491 206 L N 6.100 127.261 121.223 -0.102 0.000 2.328 206 L HA 0.179 4.516 4.340 -0.004 0.000 0.280 206 L C 1.478 178.335 176.870 -0.022 0.000 1.111 206 L CA 0.002 54.831 54.840 -0.019 0.000 0.909 206 L CB 0.230 42.305 42.059 0.026 0.000 1.277 206 L HN 0.900 nan 8.230 nan 0.000 0.433 207 T N -3.111 111.428 114.554 -0.025 0.000 2.821 207 T HA -0.182 4.166 4.350 -0.004 0.000 0.267 207 T C 1.981 176.678 174.700 -0.005 0.000 1.046 207 T CA 1.270 63.354 62.100 -0.026 0.000 1.139 207 T CB -0.153 68.700 68.868 -0.025 0.000 0.871 207 T HN 0.614 nan 8.240 nan 0.000 0.454 208 S N 1.888 117.587 115.700 -0.001 0.000 2.419 208 S HA 0.057 4.524 4.470 -0.004 0.000 0.233 208 S C 1.974 176.585 174.600 0.018 0.000 1.016 208 S CA 0.738 58.938 58.200 0.001 0.000 0.974 208 S CB -0.809 62.386 63.200 -0.007 0.000 0.786 208 S HN 0.571 nan 8.310 nan 0.000 0.492 209 L N 0.786 122.034 121.223 0.042 0.000 2.416 209 L HA 0.263 4.600 4.340 -0.004 0.000 0.216 209 L C 0.729 177.752 176.870 0.255 0.000 1.098 209 L CA -0.021 54.871 54.840 0.088 0.000 0.840 209 L CB -0.163 41.901 42.059 0.009 0.000 0.981 209 L HN 0.196 nan 8.230 nan 0.000 0.462 210 S N -1.059 114.743 115.700 0.170 0.000 2.687 210 S HA 0.241 4.708 4.470 -0.004 0.000 0.283 210 S C 1.152 175.767 174.600 0.025 0.000 1.170 210 S CA -0.616 57.640 58.200 0.092 0.000 1.008 210 S CB 2.063 65.224 63.200 -0.064 0.000 1.026 210 S HN 0.001 nan 8.310 nan 0.000 0.541 211 S N 0.647 116.339 115.700 -0.012 0.000 2.368 211 S HA -0.059 4.409 4.470 -0.004 0.000 0.225 211 S C 0.696 175.276 174.600 -0.035 0.000 1.030 211 S CA 0.601 58.795 58.200 -0.010 0.000 0.999 211 S CB -0.319 62.886 63.200 0.009 0.000 0.844 211 S HN 0.524 nan 8.310 nan 0.000 0.459 212 L N 2.590 123.784 121.223 -0.048 0.000 2.410 212 L HA 0.199 4.536 4.340 -0.004 0.000 0.273 212 L C 0.628 177.464 176.870 -0.056 0.000 1.144 212 L CA 0.415 55.222 54.840 -0.055 0.000 0.863 212 L CB 0.398 42.426 42.059 -0.051 0.000 1.140 212 L HN -0.175 nan 8.230 nan 0.000 0.463 213 K N 2.724 123.092 120.400 -0.054 0.000 2.374 213 K HA 0.269 4.587 4.320 -0.004 0.000 0.202 213 K C -0.191 176.384 176.600 -0.042 0.000 1.040 213 K CA 0.134 56.394 56.287 -0.044 0.000 1.085 213 K CB 0.373 32.847 32.500 -0.044 0.000 0.873 213 K HN 0.610 nan 8.250 nan 0.000 0.539 214 T N 3.358 117.883 114.554 -0.047 0.000 2.807 214 T HA 0.367 4.715 4.350 -0.004 0.000 0.279 214 T C -2.716 171.963 174.700 -0.034 0.000 0.993 214 T CA -1.691 60.384 62.100 -0.042 0.000 0.970 214 T CB 2.301 71.138 68.868 -0.053 0.000 0.950 214 T HN -0.146 nan 8.240 nan 0.000 0.441 215 P HA 0.181 nan 4.420 nan 0.000 0.269 215 P C -0.294 177.003 177.300 -0.004 0.000 1.209 215 P CA -0.395 62.700 63.100 -0.008 0.000 0.776 215 P CB 0.442 32.141 31.700 -0.001 0.000 0.876 216 L N 2.401 123.635 121.223 0.018 0.000 2.436 216 L HA 0.315 4.652 4.340 -0.004 0.000 0.265 216 L C 0.994 177.841 176.870 -0.039 0.000 1.168 216 L CA 0.264 55.111 54.840 0.012 0.000 0.815 216 L CB 0.071 42.151 42.059 0.035 0.000 1.109 216 L HN 0.500 nan 8.230 nan 0.000 0.462 217 N N -1.274 117.415 118.700 -0.019 0.000 3.204 217 N HA 0.329 5.066 4.740 -0.004 0.000 0.285 217 N C -0.996 174.482 175.510 -0.054 0.000 1.536 217 N CA -0.701 52.281 53.050 -0.113 0.000 0.832 217 N CB 1.227 39.706 38.487 -0.013 0.000 1.645 217 N HN 0.524 nan 8.380 nan 0.000 0.586 218 H N 0.444 119.553 119.070 0.065 0.000 2.548 218 H HA 0.190 4.743 4.556 -0.004 0.000 0.366 218 H C 0.104 175.444 175.328 0.020 0.000 1.433 218 H CA -0.118 55.919 56.048 -0.018 0.000 1.443 218 H CB 0.790 30.539 29.762 -0.022 0.000 1.594 218 H HN 0.263 nan 8.280 nan 0.000 0.608 219 K N 0.817 121.183 120.400 -0.057 0.000 2.368 219 K HA 0.114 4.431 4.320 -0.004 0.000 0.282 219 K C -0.745 175.913 176.600 0.097 0.000 1.035 219 K CA 0.024 56.214 56.287 -0.161 0.000 0.973 219 K CB 0.487 32.711 32.500 -0.459 0.000 0.957 219 K HN 0.437 nan 8.250 nan 0.000 0.474 220 S N 3.506 119.354 115.700 0.247 0.000 2.524 220 S HA 0.408 4.876 4.470 -0.004 0.000 0.227 220 S C 0.196 174.913 174.600 0.194 0.000 1.304 220 S CA 0.170 58.474 58.200 0.172 0.000 1.185 220 S CB 0.192 63.485 63.200 0.156 0.000 1.104 220 S HN 1.095 nan 8.310 nan 0.000 0.475 221 G N 4.273 113.160 108.800 0.146 0.000 2.651 221 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.315 221 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.315 221 G C 0.411 175.490 174.900 0.299 0.000 1.258 221 G CA 0.623 45.818 45.100 0.158 0.000 1.002 221 G HN 0.631 nan 8.290 nan 0.000 0.551 222 Q N 1.888 121.838 119.800 0.251 0.000 2.320 222 Q HA 0.186 4.523 4.340 -0.004 0.000 0.201 222 Q C 0.652 176.725 176.000 0.123 0.000 0.910 222 Q CA 0.410 56.374 55.803 0.268 0.000 0.946 222 Q CB 0.118 28.932 28.738 0.127 0.000 1.062 222 Q HN 0.549 nan 8.270 nan 0.000 0.503 223 N N -0.087 118.741 118.700 0.213 0.000 2.653 223 N HA 0.419 5.157 4.740 -0.004 0.000 0.294 223 N C -0.212 175.438 175.510 0.233 0.000 1.305 223 N CA -0.638 52.446 53.050 0.057 0.000 0.827 223 N CB 0.864 39.380 38.487 0.047 0.000 1.415 223 N HN -0.019 nan 8.380 nan 0.000 0.546 224 M N 1.182 120.834 119.600 0.087 0.000 2.211 224 M HA 0.332 4.810 4.480 -0.004 0.000 0.356 224 M C 0.715 177.120 176.300 0.175 0.000 1.216 224 M CA -0.411 55.012 55.300 0.206 0.000 1.134 224 M CB 0.849 33.482 32.600 0.055 0.000 1.564 224 M HN 0.570 nan 8.290 nan 0.000 0.463 225 A N 1.825 124.766 122.820 0.202 0.000 2.409 225 A HA 0.270 4.588 4.320 -0.004 0.000 0.246 225 A C 0.988 178.626 177.584 0.090 0.000 1.099 225 A CA 0.204 52.324 52.037 0.138 0.000 0.789 225 A CB -0.012 19.086 19.000 0.163 0.000 1.053 225 A HN 0.950 nan 8.150 nan 0.000 0.503 226 T N -1.950 112.647 114.554 0.073 0.000 3.003 226 T HA 0.415 4.763 4.350 -0.004 0.000 0.261 226 T C 0.920 175.649 174.700 0.048 0.000 1.003 226 T CA 0.491 62.620 62.100 0.049 0.000 0.917 226 T CB -0.172 68.720 68.868 0.039 0.000 1.084 226 T HN 1.042 nan 8.240 nan 0.000 0.522 227 G N 1.351 110.190 108.800 0.065 0.000 2.510 227 G HA2 0.624 4.581 3.960 -0.004 0.000 0.280 227 G HA3 0.624 4.581 3.960 -0.004 0.000 0.280 227 G C 0.092 175.034 174.900 0.070 0.000 1.386 227 G CA -0.481 44.658 45.100 0.066 0.000 1.047 227 G HN 0.605 nan 8.290 nan 0.000 0.527 228 A N -1.222 121.643 122.820 0.075 0.000 2.366 228 A HA 0.547 4.865 4.320 -0.004 0.000 0.249 228 A C 0.255 177.914 177.584 0.125 0.000 1.084 228 A CA -0.330 51.754 52.037 0.079 0.000 0.794 228 A CB 0.072 19.115 19.000 0.072 0.000 1.034 228 A HN 0.538 nan 8.150 nan 0.000 0.491 229 L N 1.330 122.619 121.223 0.109 0.000 2.331 229 L HA 0.254 4.591 4.340 -0.004 0.000 0.278 229 L C 0.262 177.300 176.870 0.280 0.000 1.106 229 L CA -0.253 54.696 54.840 0.183 0.000 0.824 229 L CB 0.862 42.937 42.059 0.028 0.000 1.142 229 L HN 0.655 nan 8.230 nan 0.000 0.443 230 T N 3.425 118.252 114.554 0.455 0.000 2.727 230 T HA 0.118 4.466 4.350 -0.004 0.000 0.295 230 T C 0.368 175.243 174.700 0.292 0.000 0.915 230 T CA -0.068 62.174 62.100 0.236 0.000 1.066 230 T CB -0.138 68.772 68.868 0.070 0.000 0.891 230 T HN 0.632 nan 8.240 nan 0.000 0.516 231 N N 1.243 120.060 118.700 0.195 0.000 2.924 231 N HA -0.149 4.588 4.740 -0.004 0.000 0.246 231 N C 0.829 176.456 175.510 0.196 0.000 1.120 231 N CA 0.703 53.834 53.050 0.135 0.000 0.691 231 N CB -1.285 37.234 38.487 0.054 0.000 1.036 231 N HN 0.747 nan 8.380 nan 0.000 0.557 232 A N 0.023 122.979 122.820 0.226 0.000 2.016 232 A HA -0.039 4.278 4.320 -0.004 0.000 0.217 232 A C 2.008 179.720 177.584 0.213 0.000 1.162 232 A CA 1.647 53.868 52.037 0.307 0.000 0.662 232 A CB -0.081 19.016 19.000 0.161 0.000 0.812 232 A HN 0.377 nan 8.150 nan 0.000 0.450 233 K N -0.104 120.350 120.400 0.089 0.000 2.209 233 K HA -0.088 4.229 4.320 -0.004 0.000 0.204 233 K C 1.691 178.232 176.600 -0.099 0.000 1.048 233 K CA 1.224 57.491 56.287 -0.034 0.000 0.940 233 K CB -0.425 32.091 32.500 0.027 0.000 0.729 233 K HN 0.373 nan 8.250 nan 0.000 0.451 234 G N -0.550 108.211 108.800 -0.066 0.000 2.679 234 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.212 234 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.212 234 G C 0.780 175.508 174.900 -0.287 0.000 1.137 234 G CA 0.051 45.043 45.100 -0.181 0.000 0.787 234 G HN 0.256 nan 8.290 nan 0.000 0.534 235 F N 0.127 120.009 119.950 -0.113 0.000 2.776 235 F HA 0.386 4.910 4.527 -0.005 0.000 0.300 235 F C 1.433 177.167 175.800 -0.110 0.000 1.116 235 F CA -0.094 57.839 58.000 -0.110 0.000 1.375 235 F CB 0.166 39.096 39.000 -0.116 0.000 1.109 235 F HN -0.038 nan 8.300 nan 0.000 0.585 236 M N 1.912 121.449 119.600 -0.106 0.000 2.255 236 M HA 0.233 4.710 4.480 -0.004 0.000 0.336 236 M C -2.348 173.927 176.300 -0.042 0.000 1.135 236 M CA -2.484 52.618 55.300 -0.330 0.000 1.145 236 M CB -0.044 31.933 32.600 -1.039 0.000 1.473 236 M HN -0.269 nan 8.290 nan 0.000 0.462 237 P HA 0.028 nan 4.420 nan 0.000 0.271 237 P C -0.180 177.271 177.300 0.253 0.000 1.226 237 P CA -0.059 62.995 63.100 -0.076 0.000 0.765 237 P CB 0.270 31.681 31.700 -0.482 0.000 0.835 238 S N 2.763 118.687 115.700 0.374 0.000 2.546 238 S HA 0.018 4.485 4.470 -0.004 0.000 0.290 238 S C 1.550 176.304 174.600 0.258 0.000 1.290 238 S CA 0.343 58.704 58.200 0.267 0.000 1.069 238 S CB -0.320 62.965 63.200 0.141 0.000 0.846 238 S HN 0.582 nan 8.310 nan 0.000 0.495 239 T N 2.003 116.711 114.554 0.257 0.000 3.085 239 T HA -0.007 4.340 4.350 -0.004 0.000 0.263 239 T C 1.610 176.357 174.700 0.078 0.000 1.127 239 T CA 1.052 63.264 62.100 0.187 0.000 1.103 239 T CB -0.512 68.512 68.868 0.259 0.000 0.921 239 T HN 0.623 nan 8.240 nan 0.000 0.510 240 T N 1.926 116.505 114.554 0.042 0.000 2.812 240 T HA 0.224 4.571 4.350 -0.004 0.000 0.264 240 T C 2.437 177.063 174.700 -0.123 0.000 1.042 240 T CA 1.054 63.142 62.100 -0.020 0.000 1.140 240 T CB -0.544 68.318 68.868 -0.010 0.000 0.870 240 T HN 0.575 nan 8.240 nan 0.000 0.445 241 A N 0.409 123.071 122.820 -0.263 0.000 1.930 241 A HA 0.155 4.472 4.320 -0.004 0.000 0.215 241 A C 0.331 177.460 177.584 -0.758 0.000 1.176 241 A CA 0.589 52.264 52.037 -0.604 0.000 0.632 241 A CB -0.293 18.129 19.000 -0.964 0.000 0.819 241 A HN 0.611 nan 8.150 nan 0.000 0.445 242 Y N 0.572 120.849 120.300 -0.037 0.000 2.749 242 Y HA 0.362 4.908 4.550 -0.006 0.000 0.343 242 Y C -2.594 173.189 175.900 -0.196 0.000 1.015 242 Y CA -2.970 55.055 58.100 -0.126 0.000 1.270 242 Y CB 0.854 39.213 38.460 -0.170 0.000 1.097 242 Y HN 0.163 nan 8.280 nan 0.000 0.571 243 P HA 0.146 nan 4.420 nan 0.000 0.276 243 P C -0.773 176.417 177.300 -0.184 0.000 1.261 243 P CA -0.239 62.828 63.100 -0.056 0.000 0.800 243 P CB 1.225 32.925 31.700 0.001 0.000 1.066 244 F N 0.206 120.169 119.950 0.021 0.000 2.415 244 F HA 0.287 4.810 4.527 -0.008 0.000 0.348 244 F C 1.308 177.114 175.800 0.009 0.000 1.119 244 F CA 0.156 58.162 58.000 0.010 0.000 1.069 244 F CB 0.272 39.270 39.000 -0.005 0.000 1.124 244 F HN 0.314 nan 8.300 nan 0.000 0.472 245 N N 1.289 120.092 118.700 0.170 0.000 2.776 245 N HA -0.170 4.567 4.740 -0.004 0.000 0.249 245 N C -1.402 174.156 175.510 0.080 0.000 1.111 245 N CA 0.355 53.477 53.050 0.120 0.000 0.711 245 N CB -1.043 37.519 38.487 0.125 0.000 1.065 245 N HN 0.242 nan 8.380 nan 0.000 0.556 246 V N 1.364 121.316 119.914 0.063 0.000 2.275 246 V HA 0.277 4.395 4.120 -0.004 0.000 0.272 246 V C 1.176 177.297 176.094 0.045 0.000 1.028 246 V CA -0.823 61.506 62.300 0.048 0.000 0.810 246 V CB 1.474 33.321 31.823 0.041 0.000 1.043 246 V HN 0.184 nan 8.190 nan 0.000 0.453 247 N N 2.788 121.515 118.700 0.046 0.000 2.149 247 N HA -0.152 4.585 4.740 -0.004 0.000 0.188 247 N C 2.111 177.650 175.510 0.049 0.000 1.019 247 N CA 1.794 54.874 53.050 0.050 0.000 0.857 247 N CB -0.027 38.486 38.487 0.043 0.000 0.997 247 N HN 0.772 nan 8.380 nan 0.000 0.426 248 S N -0.067 115.657 115.700 0.040 0.000 2.555 248 S HA 0.073 4.540 4.470 -0.004 0.000 0.230 248 S C 1.399 176.023 174.600 0.040 0.000 0.978 248 S CA 0.400 58.621 58.200 0.036 0.000 0.934 248 S CB 0.094 63.311 63.200 0.028 0.000 0.766 248 S HN 0.250 nan 8.310 nan 0.000 0.533 249 R N -0.058 120.468 120.500 0.044 0.000 2.535 249 R HA 0.314 4.651 4.340 -0.004 0.000 0.323 249 R C 1.536 177.874 176.300 0.065 0.000 0.979 249 R CA -0.076 56.050 56.100 0.044 0.000 1.120 249 R CB 0.082 30.396 30.300 0.025 0.000 1.306 249 R HN 0.437 nan 8.270 nan 0.000 0.540 250 E N 2.019 122.270 120.200 0.084 0.000 2.204 250 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 250 E C 0.914 177.648 176.600 0.223 0.000 0.990 250 E CA 1.135 57.607 56.400 0.120 0.000 0.821 250 E CB 0.273 30.061 29.700 0.147 0.000 0.750 250 E HN 0.228 nan 8.360 nan 0.000 0.477 251 K N 0.262 120.787 120.400 0.210 0.000 2.209 251 K HA -0.149 4.168 4.320 -0.004 0.000 0.204 251 K C 1.812 178.578 176.600 0.277 0.000 1.048 251 K CA 1.163 57.610 56.287 0.268 0.000 0.940 251 K CB -0.036 32.556 32.500 0.154 0.000 0.729 251 K HN 0.194 nan 8.250 nan 0.000 0.451 252 E N 0.549 120.854 120.200 0.176 0.000 2.418 252 E HA -0.095 4.252 4.350 -0.004 0.000 0.197 252 E C 0.893 177.611 176.600 0.197 0.000 1.026 252 E CA 0.564 57.060 56.400 0.159 0.000 0.862 252 E CB -0.029 29.720 29.700 0.081 0.000 0.799 252 E HN 0.334 nan 8.360 nan 0.000 0.518 253 N N -0.597 118.144 118.700 0.069 0.000 2.461 253 N HA 0.003 4.741 4.740 -0.004 0.000 0.188 253 N C -0.738 174.524 175.510 -0.414 0.000 1.134 253 N CA 0.357 53.311 53.050 -0.161 0.000 0.878 253 N CB 0.291 38.547 38.487 -0.386 0.000 0.972 253 N HN 0.098 nan 8.380 nan 0.000 0.456 254 Y N 0.014 120.267 120.300 -0.078 0.000 2.409 254 Y HA 0.545 5.091 4.550 -0.007 0.000 0.339 254 Y C -0.056 175.649 175.900 -0.325 0.000 1.033 254 Y CA -0.853 57.079 58.100 -0.280 0.000 1.094 254 Y CB 1.486 39.791 38.460 -0.258 0.000 1.210 254 Y HN -0.217 nan 8.280 nan 0.000 0.456 255 I N 2.912 123.243 120.570 -0.398 0.000 2.608 255 I HA 0.432 4.599 4.170 -0.004 0.000 0.295 255 I C -1.381 174.401 176.117 -0.558 0.000 1.049 255 I CA -0.917 60.212 61.300 -0.285 0.000 1.063 255 I CB 2.029 39.928 38.000 -0.168 0.000 1.248 255 I HN 0.519 nan 8.210 nan 0.000 0.424 256 Y N 2.541 122.871 120.300 0.051 0.000 2.553 256 Y HA 0.850 5.397 4.550 -0.005 0.000 0.347 256 Y C 0.443 176.363 175.900 0.032 0.000 1.019 256 Y CA -0.702 57.375 58.100 -0.038 0.000 1.032 256 Y CB 2.335 40.765 38.460 -0.049 0.000 1.284 256 Y HN 0.644 nan 8.280 nan 0.000 0.466 257 G N -0.314 108.472 108.800 -0.022 0.000 2.494 257 G HA2 0.575 4.533 3.960 -0.004 0.000 0.308 257 G HA3 0.575 4.533 3.960 -0.004 0.000 0.308 257 G C -1.665 173.078 174.900 -0.261 0.000 1.263 257 G CA -0.859 44.227 45.100 -0.024 0.000 0.840 257 G HN 0.433 nan 8.290 nan 0.000 0.479 258 T N -0.226 114.215 114.554 -0.188 0.000 2.921 258 T HA 0.573 4.921 4.350 -0.004 0.000 0.297 258 T C -0.104 174.439 174.700 -0.261 0.000 1.013 258 T CA -0.072 61.865 62.100 -0.272 0.000 0.990 258 T CB 0.699 69.433 68.868 -0.223 0.000 1.023 258 T HN 1.363 nan 8.240 nan 0.000 0.447 259 C N 1.573 120.669 119.300 -0.339 0.000 2.967 259 C HA 0.964 5.421 4.460 -0.004 0.000 0.372 259 C C -1.604 173.082 174.990 -0.507 0.000 1.455 259 C CA -1.014 57.898 59.018 -0.176 0.000 1.638 259 C CB 0.252 28.096 27.740 0.172 0.000 2.096 259 C HN 0.818 nan 8.230 nan 0.000 0.466 260 Y N -0.881 119.522 120.300 0.171 0.000 2.457 260 Y HA 0.522 5.070 4.550 -0.003 0.000 0.343 260 Y C -0.649 175.369 175.900 0.196 0.000 0.994 260 Y CA -0.535 57.653 58.100 0.148 0.000 1.031 260 Y CB 1.265 39.775 38.460 0.084 0.000 1.246 260 Y HN 0.825 nan 8.280 nan 0.000 0.449 261 Y N 1.969 122.405 120.300 0.227 0.000 2.326 261 Y HA 0.445 4.993 4.550 -0.004 0.000 0.337 261 Y C -0.066 175.898 175.900 0.107 0.000 1.023 261 Y CA -0.740 57.438 58.100 0.129 0.000 1.143 261 Y CB 1.169 39.646 38.460 0.029 0.000 1.183 261 Y HN 0.618 nan 8.280 nan 0.000 0.485 262 T N 7.434 121.623 114.554 -0.609 0.000 2.738 262 T HA 0.541 4.889 4.350 -0.004 0.000 0.294 262 T C 0.292 174.353 174.700 -1.064 0.000 0.914 262 T CA -0.153 61.588 62.100 -0.598 0.000 1.052 262 T CB -0.255 68.391 68.868 -0.370 0.000 0.897 262 T HN 0.820 nan 8.240 nan 0.000 0.522 263 A N 2.997 125.405 122.820 -0.687 0.000 2.280 263 A HA 0.462 4.779 4.320 -0.004 0.000 0.268 263 A C 1.847 179.227 177.584 -0.341 0.000 1.111 263 A CA -0.154 51.621 52.037 -0.437 0.000 0.814 263 A CB 0.033 18.988 19.000 -0.074 0.000 1.093 263 A HN 0.838 nan 8.150 nan 0.000 0.498 264 S N -0.061 115.547 115.700 -0.154 0.000 2.399 264 S HA -0.177 4.291 4.470 -0.004 0.000 0.231 264 S C 0.902 175.450 174.600 -0.086 0.000 1.022 264 S CA 1.500 59.626 58.200 -0.123 0.000 0.983 264 S CB -0.507 62.669 63.200 -0.040 0.000 0.803 264 S HN 0.830 nan 8.310 nan 0.000 0.480 265 D N 0.026 120.399 120.400 -0.046 0.000 2.328 265 D HA -0.046 4.591 4.640 -0.004 0.000 0.226 265 D C 0.369 176.719 176.300 0.084 0.000 1.066 265 D CA 0.027 54.042 54.000 0.025 0.000 0.861 265 D CB -1.116 39.697 40.800 0.022 0.000 0.912 265 D HN 0.534 nan 8.370 nan 0.000 0.521 266 H N -0.466 118.569 119.070 -0.058 0.000 2.958 266 H HA -0.165 4.389 4.556 -0.004 0.000 0.274 266 H C -0.110 175.187 175.328 -0.051 0.000 1.184 266 H CA 1.230 57.237 56.048 -0.068 0.000 1.143 266 H CB -2.175 27.556 29.762 -0.052 0.000 1.297 266 H HN 0.510 nan 8.280 nan 0.000 0.356 267 T N -2.085 112.488 114.554 0.031 0.000 2.868 267 T HA 0.661 5.008 4.350 -0.004 0.000 0.292 267 T C 0.657 175.370 174.700 0.020 0.000 1.028 267 T CA -0.257 61.864 62.100 0.034 0.000 1.059 267 T CB 2.364 71.264 68.868 0.054 0.000 0.991 267 T HN 0.490 nan 8.240 nan 0.000 0.531 268 A N 2.207 125.056 122.820 0.048 0.000 2.253 268 A HA 0.567 4.884 4.320 -0.004 0.000 0.316 268 A C -0.648 177.084 177.584 0.248 0.000 1.327 268 A CA -0.801 51.296 52.037 0.100 0.000 0.917 268 A CB -0.360 18.622 19.000 -0.031 0.000 1.162 268 A HN 0.842 nan 8.150 nan 0.000 0.535 269 F N 6.680 126.709 119.950 0.133 0.000 2.404 269 F HA 0.498 5.022 4.527 -0.005 0.000 0.358 269 F C -2.055 173.810 175.800 0.108 0.000 1.120 269 F CA -2.396 55.661 58.000 0.095 0.000 1.144 269 F CB 1.350 40.370 39.000 0.033 0.000 1.133 269 F HN 0.355 nan 8.300 nan 0.000 0.495 270 P HA 0.216 nan 4.420 nan 0.000 0.276 270 P C -0.794 176.213 177.300 -0.488 0.000 1.235 270 P CA 0.200 63.024 63.100 -0.461 0.000 0.772 270 P CB 1.306 32.803 31.700 -0.339 0.000 0.871 271 I N 2.929 123.337 120.570 -0.270 0.000 2.436 271 I HA 0.244 4.411 4.170 -0.004 0.000 0.289 271 I C 0.204 176.276 176.117 -0.075 0.000 1.010 271 I CA -0.840 60.475 61.300 0.024 0.000 1.098 271 I CB 1.755 39.926 38.000 0.285 0.000 1.266 271 I HN 0.115 nan 8.210 nan 0.000 0.434 272 D N 7.350 127.730 120.400 -0.032 0.000 2.390 272 D HA 0.395 5.032 4.640 -0.004 0.000 0.249 272 D C -0.227 175.946 176.300 -0.213 0.000 1.144 272 D CA 0.400 54.324 54.000 -0.126 0.000 0.880 272 D CB 1.826 42.578 40.800 -0.080 0.000 1.182 272 D HN 0.282 nan 8.370 nan 0.000 0.451 273 I N 1.080 121.418 120.570 -0.386 0.000 2.465 273 I HA 0.169 4.336 4.170 -0.004 0.000 0.291 273 I C -0.003 175.810 176.117 -0.506 0.000 1.014 273 I CA -0.534 60.381 61.300 -0.641 0.000 1.093 273 I CB 1.976 39.312 38.000 -1.107 0.000 1.267 273 I HN 0.134 nan 8.210 nan 0.000 0.431 274 S N 5.028 120.448 115.700 -0.467 0.000 2.526 274 S HA 0.748 5.216 4.470 -0.004 0.000 0.293 274 S C -1.043 173.258 174.600 -0.498 0.000 1.092 274 S CA -0.478 57.482 58.200 -0.400 0.000 0.980 274 S CB 1.665 64.751 63.200 -0.191 0.000 1.048 274 S HN 0.287 nan 8.310 nan 0.000 0.483 275 V N 5.479 125.072 119.914 -0.536 0.000 2.487 275 V HA 0.534 4.652 4.120 -0.004 0.000 0.298 275 V C -0.199 175.627 176.094 -0.447 0.000 1.028 275 V CA -0.629 61.350 62.300 -0.535 0.000 0.860 275 V CB 1.584 32.938 31.823 -0.783 0.000 0.991 275 V HN 0.954 nan 8.190 nan 0.000 0.427 276 M N 5.768 125.135 119.600 -0.389 0.000 2.205 276 M HA 0.599 5.077 4.480 -0.004 0.000 0.344 276 M C -1.543 174.504 176.300 -0.422 0.000 1.085 276 M CA -0.507 54.504 55.300 -0.481 0.000 1.001 276 M CB 1.182 33.520 32.600 -0.437 0.000 1.626 276 M HN 0.536 nan 8.290 nan 0.000 0.442 277 L N 5.729 126.657 121.223 -0.492 0.000 2.295 277 L HA 0.456 4.794 4.340 -0.004 0.000 0.285 277 L C 0.526 177.158 176.870 -0.396 0.000 1.035 277 L CA -0.785 53.774 54.840 -0.468 0.000 0.806 277 L CB 1.126 42.724 42.059 -0.769 0.000 1.214 277 L HN 0.918 nan 8.230 nan 0.000 0.426 278 N N 1.890 120.393 118.700 -0.329 0.000 1.194 278 N HA -0.382 4.355 4.740 -0.004 0.000 0.131 278 N C 1.008 176.166 175.510 -0.586 0.000 0.688 278 N CA 1.473 54.142 53.050 -0.634 0.000 0.927 278 N CB -0.598 37.263 38.487 -1.044 0.000 1.224 278 N HN 0.839 nan 8.380 nan 0.000 0.529 279 Q N -0.054 119.270 119.800 -0.793 0.000 3.303 279 Q HA -0.269 4.068 4.340 -0.004 0.000 0.206 279 Q C -0.029 175.988 176.000 0.028 0.000 2.771 279 Q CA 2.446 58.067 55.803 -0.303 0.000 0.261 279 Q CB -0.679 27.913 28.738 -0.244 0.000 0.203 279 Q HN 0.811 nan 8.270 nan 0.000 0.468 280 R N 0.298 120.891 120.500 0.156 0.000 2.500 280 R HA 0.691 5.028 4.340 -0.004 0.000 0.299 280 R C -1.044 175.478 176.300 0.369 0.000 1.038 280 R CA 0.531 56.790 56.100 0.264 0.000 0.903 280 R CB 1.239 31.622 30.300 0.139 0.000 1.177 280 R HN 0.277 nan 8.270 nan 0.000 0.455 281 A N 4.010 127.015 122.820 0.307 0.000 2.354 281 A HA 0.195 4.512 4.320 -0.004 0.000 0.269 281 A C 0.714 178.280 177.584 -0.031 0.000 1.109 281 A CA -0.575 51.523 52.037 0.101 0.000 0.800 281 A CB 0.823 19.687 19.000 -0.226 0.000 1.045 281 A HN 0.853 nan 8.150 nan 0.000 0.489 282 L N 2.055 123.161 121.223 -0.196 0.000 2.027 282 L HA -0.001 4.337 4.340 -0.004 0.000 0.206 282 L C 1.079 177.810 176.870 -0.230 0.000 1.074 282 L CA 2.355 57.002 54.840 -0.322 0.000 0.745 282 L CB -0.404 41.178 42.059 -0.795 0.000 0.898 282 L HN 1.003 nan 8.230 nan 0.000 0.433 283 N N -5.039 113.519 118.700 -0.238 0.000 3.449 283 N HA 0.064 4.802 4.740 -0.004 0.000 0.312 283 N C -0.143 175.264 175.510 -0.171 0.000 1.582 283 N CA -0.531 52.415 53.050 -0.173 0.000 0.850 283 N CB 0.110 38.503 38.487 -0.157 0.000 1.822 283 N HN -0.265 nan 8.380 nan 0.000 0.577 284 N N 0.443 119.061 118.700 -0.136 0.000 2.289 284 N HA -0.089 4.649 4.740 -0.004 0.000 0.184 284 N C 0.939 176.375 175.510 -0.123 0.000 1.016 284 N CA 1.288 54.260 53.050 -0.129 0.000 0.872 284 N CB -0.245 38.186 38.487 -0.093 0.000 0.973 284 N HN 0.528 nan 8.380 nan 0.000 0.433 285 E N -0.265 119.871 120.200 -0.106 0.000 2.152 285 E HA -0.058 4.289 4.350 -0.004 0.000 0.192 285 E C 0.377 176.942 176.600 -0.059 0.000 0.983 285 E CA 0.837 57.195 56.400 -0.070 0.000 0.818 285 E CB -0.139 29.527 29.700 -0.056 0.000 0.758 285 E HN 0.331 nan 8.360 nan 0.000 0.467 286 T N -1.001 113.492 114.554 -0.101 0.000 2.863 286 T HA 0.270 4.618 4.350 -0.004 0.000 0.299 286 T C 0.701 175.343 174.700 -0.096 0.000 0.973 286 T CA -0.530 61.554 62.100 -0.026 0.000 0.994 286 T CB 1.333 70.160 68.868 -0.068 0.000 0.961 286 T HN -0.208 nan 8.240 nan 0.000 0.552 287 S N 2.630 118.286 115.700 -0.073 0.000 2.458 287 S HA 0.198 4.665 4.470 -0.004 0.000 0.223 287 S C -0.387 173.922 174.600 -0.486 0.000 1.019 287 S CA 0.187 58.158 58.200 -0.383 0.000 0.937 287 S CB -0.207 62.747 63.200 -0.410 0.000 0.788 287 S HN 0.837 nan 8.310 nan 0.000 0.511 288 Y N -0.589 119.946 120.300 0.392 0.000 2.524 288 Y HA 0.531 5.080 4.550 -0.001 0.000 0.347 288 Y C -0.569 175.656 175.900 0.542 0.000 1.005 288 Y CA -1.350 57.034 58.100 0.474 0.000 1.025 288 Y CB 1.264 39.897 38.460 0.290 0.000 1.275 288 Y HN -0.089 nan 8.280 nan 0.000 0.460 289 C N 3.551 123.174 119.300 0.539 0.000 2.535 289 C HA 0.716 5.174 4.460 -0.004 0.000 0.319 289 C C -0.502 174.558 174.990 0.117 0.000 1.171 289 C CA -1.032 58.198 59.018 0.353 0.000 1.394 289 C CB 0.436 28.396 27.740 0.366 0.000 1.990 289 C HN 0.660 nan 8.230 nan 0.000 0.466 290 I N 2.804 123.418 120.570 0.073 0.000 2.410 290 I HA 0.469 4.636 4.170 -0.004 0.000 0.286 290 I C -0.193 175.845 176.117 -0.132 0.000 1.009 290 I CA -0.391 60.888 61.300 -0.035 0.000 1.111 290 I CB 1.009 39.071 38.000 0.102 0.000 1.262 290 I HN 0.577 nan 8.210 nan 0.000 0.443 291 R N 5.506 125.896 120.500 -0.184 0.000 2.360 291 R HA 0.634 4.971 4.340 -0.004 0.000 0.318 291 R C -1.194 174.968 176.300 -0.231 0.000 0.950 291 R CA -0.745 55.242 56.100 -0.190 0.000 0.837 291 R CB 2.445 32.653 30.300 -0.154 0.000 1.165 291 R HN 0.316 nan 8.270 nan 0.000 0.458 292 V N 2.839 122.618 119.914 -0.226 0.000 2.357 292 V HA 0.315 4.432 4.120 -0.004 0.000 0.284 292 V C -0.031 175.792 176.094 -0.452 0.000 1.018 292 V CA -0.594 61.444 62.300 -0.436 0.000 0.841 292 V CB 1.778 33.289 31.823 -0.520 0.000 0.991 292 V HN 0.716 nan 8.190 nan 0.000 0.437 293 T N 5.043 119.292 114.554 -0.508 0.000 2.772 293 T HA 0.391 4.739 4.350 -0.004 0.000 0.288 293 T C -0.541 173.849 174.700 -0.517 0.000 0.994 293 T CA -0.268 61.620 62.100 -0.353 0.000 0.951 293 T CB 0.582 69.320 68.868 -0.216 0.000 0.933 293 T HN 0.570 nan 8.240 nan 0.000 0.447 294 W N 3.129 124.111 121.300 -0.529 0.000 2.365 294 W HA 0.550 5.207 4.660 -0.005 0.000 0.316 294 W C 0.547 176.701 176.519 -0.608 0.000 1.164 294 W CA -0.720 56.261 57.345 -0.607 0.000 1.204 294 W CB 1.265 30.191 29.460 -0.891 0.000 1.213 294 W HN 0.698 nan 8.180 nan 0.000 0.539 295 S N 2.347 117.983 115.700 -0.107 0.000 2.550 295 S HA 0.748 5.215 4.470 -0.004 0.000 0.270 295 S C -1.593 173.079 174.600 0.120 0.000 1.145 295 S CA -0.922 57.186 58.200 -0.153 0.000 0.852 295 S CB 1.862 64.964 63.200 -0.164 0.000 1.119 295 S HN 0.528 nan 8.310 nan 0.000 0.465 296 W N 0.594 121.915 121.300 0.036 0.000 3.296 296 W HA 0.808 5.467 4.660 -0.001 0.000 0.314 296 W C -1.661 174.903 176.519 0.075 0.000 1.238 296 W CA -0.761 56.623 57.345 0.065 0.000 1.193 296 W CB 1.020 30.611 29.460 0.219 0.000 1.383 296 W HN 0.760 nan 8.180 nan 0.000 0.545 297 N N 1.856 120.730 118.700 0.291 0.000 2.607 297 N HA 0.505 5.242 4.740 -0.004 0.000 0.271 297 N C -1.194 174.445 175.510 0.215 0.000 1.142 297 N CA -0.145 53.023 53.050 0.197 0.000 0.810 297 N CB 1.284 39.811 38.487 0.067 0.000 1.306 297 N HN 0.637 nan 8.380 nan 0.000 0.536 298 T N -1.685 113.051 114.554 0.303 0.000 2.926 298 T HA 0.563 4.910 4.350 -0.004 0.000 0.289 298 T C 1.371 176.178 174.700 0.179 0.000 1.054 298 T CA -0.478 61.767 62.100 0.242 0.000 1.015 298 T CB 1.284 70.368 68.868 0.359 0.000 1.167 298 T HN 0.191 nan 8.240 nan 0.000 0.526 299 G N -0.474 108.405 108.800 0.133 0.000 2.440 299 G HA2 0.276 4.234 3.960 -0.004 0.000 0.218 299 G HA3 0.276 4.234 3.960 -0.004 0.000 0.218 299 G C 0.371 175.333 174.900 0.103 0.000 1.154 299 G CA 1.227 46.386 45.100 0.098 0.000 0.767 299 G HN 0.953 nan 8.290 nan 0.000 0.552 300 V N -1.837 118.152 119.914 0.125 0.000 3.278 300 V HA 0.657 4.775 4.120 -0.004 0.000 0.288 300 V C -1.422 174.720 176.094 0.081 0.000 1.514 300 V CA -0.379 61.976 62.300 0.091 0.000 1.051 300 V CB 1.785 33.640 31.823 0.053 0.000 1.163 300 V HN 0.644 nan 8.190 nan 0.000 0.458 301 A N 4.354 127.167 122.820 -0.012 0.000 2.330 301 A HA 0.899 5.216 4.320 -0.004 0.000 0.329 301 A C -1.954 175.423 177.584 -0.345 0.000 1.135 301 A CA -1.491 50.477 52.037 -0.115 0.000 0.817 301 A CB 1.283 20.253 19.000 -0.051 0.000 1.269 301 A HN 0.680 nan 8.150 nan 0.000 0.469 302 P HA -0.153 nan 4.420 nan 0.000 0.219 302 P C -0.044 177.063 177.300 -0.322 0.000 1.153 302 P CA 1.665 64.256 63.100 -0.848 0.000 0.865 302 P CB 0.214 31.249 31.700 -1.109 0.000 0.788 303 E N -2.494 117.559 120.200 -0.245 0.000 2.401 303 E HA 0.271 4.618 4.350 -0.004 0.000 0.283 303 E C -1.011 175.510 176.600 -0.132 0.000 1.053 303 E CA -0.612 55.697 56.400 -0.152 0.000 0.842 303 E CB 2.029 31.632 29.700 -0.163 0.000 1.222 303 E HN -0.195 nan 8.360 nan 0.000 0.429 304 V N -0.657 119.203 119.914 -0.091 0.000 3.096 304 V HA 0.376 4.494 4.120 -0.004 0.000 0.319 304 V C 1.494 177.542 176.094 -0.077 0.000 1.103 304 V CA -0.736 61.512 62.300 -0.085 0.000 1.016 304 V CB 1.909 33.697 31.823 -0.060 0.000 1.090 304 V HN 0.678 nan 8.190 nan 0.000 0.449 305 Q N 1.220 120.974 119.800 -0.076 0.000 2.133 305 Q HA -0.227 4.110 4.340 -0.004 0.000 0.208 305 Q C 1.914 177.888 176.000 -0.043 0.000 0.991 305 Q CA 3.116 58.882 55.803 -0.063 0.000 0.867 305 Q CB -0.401 28.305 28.738 -0.053 0.000 0.911 305 Q HN 1.137 nan 8.270 nan 0.000 0.417 306 T N -3.002 111.531 114.554 -0.035 0.000 3.065 306 T HA 0.049 4.397 4.350 -0.004 0.000 0.252 306 T C 1.790 176.478 174.700 -0.020 0.000 1.099 306 T CA 0.830 62.916 62.100 -0.024 0.000 1.063 306 T CB -0.011 68.846 68.868 -0.019 0.000 0.948 306 T HN 0.280 nan 8.240 nan 0.000 0.506 307 S N 1.153 116.838 115.700 -0.026 0.000 2.492 307 S HA 0.543 5.011 4.470 -0.004 0.000 0.218 307 S C 1.213 175.806 174.600 -0.012 0.000 1.016 307 S CA -0.094 58.095 58.200 -0.018 0.000 0.916 307 S CB -0.420 62.767 63.200 -0.022 0.000 0.791 307 S HN 0.712 nan 8.310 nan 0.000 0.513 308 A N 1.361 124.166 122.820 -0.026 0.000 2.498 308 A HA 0.531 4.848 4.320 -0.004 0.000 0.239 308 A C 0.834 178.419 177.584 0.001 0.000 1.068 308 A CA 0.303 52.327 52.037 -0.022 0.000 0.766 308 A CB 0.098 19.062 19.000 -0.060 0.000 1.003 308 A HN 0.409 nan 8.150 nan 0.000 0.497 309 T N 0.555 115.126 114.554 0.029 0.000 3.216 309 T HA 0.278 4.625 4.350 -0.004 0.000 0.167 309 T C 0.193 174.920 174.700 0.046 0.000 0.905 309 T CA 0.704 62.824 62.100 0.033 0.000 1.042 309 T CB 0.118 69.008 68.868 0.036 0.000 1.787 309 T HN 0.633 nan 8.240 nan 0.000 0.355 310 T N 2.840 117.444 114.554 0.083 0.000 2.824 310 T HA 0.573 4.920 4.350 -0.004 0.000 0.282 310 T C -1.251 173.544 174.700 0.157 0.000 0.993 310 T CA -0.500 61.660 62.100 0.100 0.000 0.967 310 T CB 1.631 70.556 68.868 0.095 0.000 0.960 310 T HN 0.148 nan 8.240 nan 0.000 0.441 311 L N 5.700 126.979 121.223 0.094 0.000 2.454 311 L HA 0.431 4.769 4.340 -0.004 0.000 0.284 311 L C -0.802 176.191 176.870 0.206 0.000 1.139 311 L CA 0.056 54.929 54.840 0.056 0.000 0.911 311 L CB -0.579 41.349 42.059 -0.218 0.000 1.262 311 L HN 0.411 nan 8.230 nan 0.000 0.453 312 V N 3.940 124.031 119.914 0.294 0.000 2.459 312 V HA 0.545 4.663 4.120 -0.004 0.000 0.295 312 V C 0.374 176.648 176.094 0.299 0.000 1.029 312 V CA -0.472 61.986 62.300 0.262 0.000 0.874 312 V CB 1.979 33.922 31.823 0.200 0.000 0.985 312 V HN 0.820 nan 8.190 nan 0.000 0.438 313 T N 1.009 115.721 114.554 0.264 0.000 2.867 313 T HA 0.518 4.865 4.350 -0.004 0.000 0.282 313 T C 0.217 175.048 174.700 0.219 0.000 1.000 313 T CA -0.453 61.812 62.100 0.275 0.000 1.042 313 T CB 1.401 70.425 68.868 0.261 0.000 0.973 313 T HN 0.830 nan 8.240 nan 0.000 0.465 314 S N 2.821 118.637 115.700 0.194 0.000 2.568 314 S HA 0.289 4.756 4.470 -0.004 0.000 0.282 314 S C -2.596 172.047 174.600 0.071 0.000 1.338 314 S CA -1.049 57.202 58.200 0.085 0.000 1.045 314 S CB -0.547 62.771 63.200 0.197 0.000 0.873 314 S HN 0.617 nan 8.310 nan 0.000 0.516 315 P HA 0.180 nan 4.420 nan 0.000 0.264 315 P C -0.925 176.416 177.300 0.068 0.000 1.193 315 P CA -0.048 62.892 63.100 -0.267 0.000 0.763 315 P CB 0.036 31.267 31.700 -0.782 0.000 0.810 316 F N 3.718 123.684 119.950 0.027 0.000 2.427 316 F HA 0.401 4.925 4.527 -0.005 0.000 0.346 316 F C -0.266 175.630 175.800 0.160 0.000 1.120 316 F CA -0.202 57.874 58.000 0.126 0.000 1.033 316 F CB 0.869 39.959 39.000 0.151 0.000 1.126 316 F HN 0.087 nan 8.300 nan 0.000 0.462 317 T N 8.142 122.440 114.554 -0.425 0.000 2.771 317 T HA 0.575 4.922 4.350 -0.004 0.000 0.281 317 T C -0.858 173.386 174.700 -0.760 0.000 0.982 317 T CA -0.179 61.671 62.100 -0.417 0.000 0.978 317 T CB 0.449 69.240 68.868 -0.129 0.000 0.930 317 T HN 0.465 nan 8.240 nan 0.000 0.447 318 F N 0.698 120.155 119.950 -0.823 0.000 2.650 318 F HA 0.845 5.370 4.527 -0.004 0.000 0.320 318 F C -1.782 173.613 175.800 -0.674 0.000 1.091 318 F CA -1.728 55.901 58.000 -0.618 0.000 0.962 318 F CB 1.293 40.105 39.000 -0.314 0.000 1.363 318 F HN 0.400 nan 8.300 nan 0.000 0.482 319 Y N 0.567 120.912 120.300 0.075 0.000 2.499 319 Y HA 0.656 5.203 4.550 -0.004 0.000 0.347 319 Y C -1.009 174.987 175.900 0.160 0.000 0.987 319 Y CA -1.230 56.836 58.100 -0.058 0.000 1.044 319 Y CB 2.079 40.521 38.460 -0.030 0.000 1.245 319 Y HN 0.712 nan 8.280 nan 0.000 0.461 320 Y N -1.204 119.204 120.300 0.179 0.000 2.609 320 Y HA 0.691 5.240 4.550 -0.001 0.000 0.336 320 Y C -1.373 174.672 175.900 0.241 0.000 1.129 320 Y CA -2.106 56.131 58.100 0.228 0.000 1.040 320 Y CB 0.727 39.209 38.460 0.038 0.000 1.310 320 Y HN 0.484 nan 8.280 nan 0.000 0.460 321 I N 4.530 125.448 120.570 0.580 0.000 2.533 321 I HA 0.202 4.370 4.170 -0.004 0.000 0.284 321 I C 0.446 176.810 176.117 0.412 0.000 1.109 321 I CA -0.133 61.366 61.300 0.332 0.000 1.412 321 I CB 0.476 38.573 38.000 0.162 0.000 1.396 321 I HN 0.705 nan 8.210 nan 0.000 0.543 322 R N 4.873 125.491 120.500 0.197 0.000 2.457 322 R HA 0.392 4.729 4.340 -0.004 0.000 0.284 322 R C -0.289 176.071 176.300 0.100 0.000 1.024 322 R CA -0.799 55.403 56.100 0.170 0.000 1.025 322 R CB 1.099 31.397 30.300 -0.004 0.000 1.063 322 R HN 0.453 nan 8.270 nan 0.000 0.493 323 E N 1.574 121.825 120.200 0.084 0.000 2.436 323 E HA -0.056 4.291 4.350 -0.004 0.000 0.262 323 E C -0.686 175.914 176.600 -0.001 0.000 1.063 323 E CA 0.222 56.652 56.400 0.049 0.000 0.944 323 E CB 0.593 30.287 29.700 -0.010 0.000 0.950 323 E HN 0.452 nan 8.360 nan 0.000 0.444 324 D N 3.172 123.583 120.400 0.019 0.000 2.341 324 D HA 0.029 4.667 4.640 -0.004 0.000 0.245 324 D C -0.237 176.057 176.300 -0.010 0.000 1.106 324 D CA -0.158 53.840 54.000 -0.004 0.000 0.905 324 D CB 0.630 41.437 40.800 0.011 0.000 1.202 324 D HN 0.459 nan 8.370 nan 0.000 0.426 325 D N 0.000 120.380 120.400 -0.033 0.000 6.856 325 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 325 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 325 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683