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 3exv_1_A DATA FIRST_RESID 129 DATA SEQUENCE DNINTLWTGV NPTEANCQIM NSSESNDCKL ILTLVKTGAL VTAFVYVIGV DATA SEQUENCE SNNFNMLTTH RNINFTAELF FDSTGNLLTR LSSLKTPLNH KSGQNMATGA DATA SEQUENCE ITNAKGFMPS TTAYPFNDNS REKENYIYGT CYYTASDRTA FPIDISVMLN DATA SEQUENCE RRAINDETSY CIRITWSWNT GDAPEVQTSA TTLVTSPFTF YYIREDD 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 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D C 0.000 176.228 176.300 -0.120 0.000 2.045 129 D CA 0.000 53.943 54.000 -0.094 0.000 0.868 129 D CB 0.000 40.749 40.800 -0.086 0.000 0.688 130 N N 1.042 119.666 118.700 -0.127 0.000 2.205 130 N HA -0.087 4.654 4.740 0.001 0.000 0.186 130 N C 2.013 177.402 175.510 -0.201 0.000 1.015 130 N CA 1.516 54.476 53.050 -0.150 0.000 0.862 130 N CB -0.283 38.142 38.487 -0.104 0.000 0.986 130 N HN 0.643 nan 8.380 nan 0.000 0.429 131 I N -2.235 118.160 120.570 -0.291 0.000 3.111 131 I HA 0.044 4.215 4.170 0.001 0.000 0.272 131 I C 0.761 176.810 176.117 -0.114 0.000 1.268 131 I CA 0.852 61.802 61.300 -0.582 0.000 1.467 131 I CB -0.155 37.549 38.000 -0.493 0.000 1.087 131 I HN -0.167 nan 8.210 nan 0.000 0.467 132 N N 1.306 119.996 118.700 -0.018 0.000 2.461 132 N HA 0.054 4.795 4.740 0.001 0.000 0.188 132 N C -0.027 175.639 175.510 0.261 0.000 1.134 132 N CA 0.456 53.563 53.050 0.094 0.000 0.878 132 N CB 0.216 38.679 38.487 -0.040 0.000 0.972 132 N HN 0.377 nan 8.380 nan 0.000 0.456 133 T N 1.015 115.664 114.554 0.158 0.000 2.823 133 T HA 0.450 4.801 4.350 0.001 0.000 0.279 133 T C -0.779 173.859 174.700 -0.104 0.000 0.998 133 T CA -0.488 61.614 62.100 0.002 0.000 0.994 133 T CB 2.094 70.743 68.868 -0.366 0.000 0.960 133 T HN -0.137 nan 8.240 nan 0.000 0.448 134 L N 5.862 126.873 121.223 -0.354 0.000 2.372 134 L HA 0.814 5.155 4.340 0.001 0.000 0.274 134 L C -1.556 175.291 176.870 -0.037 0.000 0.988 134 L CA -0.287 54.262 54.840 -0.484 0.000 0.833 134 L CB 0.768 42.111 42.059 -1.193 0.000 1.236 134 L HN 0.796 nan 8.230 nan 0.000 0.410 135 W N 2.842 124.053 121.300 -0.149 0.000 2.961 135 W HA 0.509 5.169 4.660 0.001 0.000 0.368 135 W C -0.027 176.470 176.519 -0.037 0.000 1.213 135 W CA -0.410 56.904 57.345 -0.052 0.000 1.173 135 W CB 0.317 29.771 29.460 -0.010 0.000 1.487 135 W HN 0.480 nan 8.180 nan 0.000 0.585 136 T N -0.588 113.911 114.554 -0.091 0.000 3.100 136 T HA 0.444 4.795 4.350 0.001 0.000 0.253 136 T C 1.004 175.357 174.700 -0.579 0.000 1.118 136 T CA 0.868 62.811 62.100 -0.262 0.000 1.058 136 T CB -0.645 68.114 68.868 -0.181 0.000 0.953 136 T HN 1.940 nan 8.240 nan 0.000 0.515 137 G N 0.730 108.705 108.800 -1.375 0.000 2.795 137 G HA2 -0.064 3.897 3.960 0.001 0.000 0.664 137 G HA3 -0.064 3.897 3.960 0.001 0.000 0.664 137 G C -0.689 173.626 174.900 -0.974 0.000 1.381 137 G CA -0.620 43.597 45.100 -1.473 0.000 0.853 137 G HN 0.646 nan 8.290 nan 0.000 0.545 138 V N 1.244 120.751 119.914 -0.679 0.000 2.465 138 V HA 0.493 4.614 4.120 0.001 0.000 0.279 138 V C 0.995 176.985 176.094 -0.174 0.000 1.045 138 V CA 0.564 62.682 62.300 -0.304 0.000 0.938 138 V CB 1.295 33.043 31.823 -0.126 0.000 0.986 138 V HN 1.663 nan 8.190 nan 0.000 0.467 139 N N 4.085 122.722 118.700 -0.106 0.000 2.666 139 N HA -0.133 4.607 4.740 0.001 0.000 0.274 139 N C -2.074 173.385 175.510 -0.085 0.000 1.043 139 N CA 0.117 53.129 53.050 -0.064 0.000 0.782 139 N CB -0.373 38.112 38.487 -0.003 0.000 0.912 139 N HN 0.556 nan 8.380 nan 0.000 0.556 140 P HA 0.040 nan 4.420 nan 0.000 0.269 140 P C 0.844 178.101 177.300 -0.072 0.000 1.215 140 P CA -0.149 62.889 63.100 -0.103 0.000 0.780 140 P CB 0.547 32.175 31.700 -0.121 0.000 0.898 141 T N -0.202 114.317 114.554 -0.058 0.000 2.684 141 T HA -0.084 4.267 4.350 0.001 0.000 0.267 141 T C 0.747 175.419 174.700 -0.046 0.000 1.036 141 T CA 1.443 63.517 62.100 -0.043 0.000 1.148 141 T CB -0.137 68.710 68.868 -0.035 0.000 0.863 141 T HN 0.478 nan 8.240 nan 0.000 0.436 142 E N 0.443 120.610 120.200 -0.055 0.000 2.212 142 E HA 0.630 4.981 4.350 0.001 0.000 0.270 142 E C -0.429 176.125 176.600 -0.077 0.000 0.956 142 E CA -0.712 55.653 56.400 -0.059 0.000 0.825 142 E CB 1.533 31.201 29.700 -0.052 0.000 1.167 142 E HN 0.285 nan 8.360 nan 0.000 0.400 143 A N 2.362 125.131 122.820 -0.086 0.000 2.567 143 A HA -0.037 4.284 4.320 0.001 0.000 0.240 143 A C 0.769 178.287 177.584 -0.110 0.000 1.053 143 A CA 0.094 52.062 52.037 -0.115 0.000 0.755 143 A CB -0.281 18.640 19.000 -0.132 0.000 0.978 143 A HN 0.630 nan 8.150 nan 0.000 0.507 144 N N 0.462 119.088 118.700 -0.124 0.000 2.184 144 N HA 0.123 4.863 4.740 0.001 0.000 0.206 144 N C -0.386 175.060 175.510 -0.107 0.000 1.151 144 N CA 0.179 53.165 53.050 -0.106 0.000 0.878 144 N CB 0.077 38.501 38.487 -0.105 0.000 1.014 144 N HN 0.505 nan 8.380 nan 0.000 0.512 145 C N 0.581 119.799 119.300 -0.137 0.000 2.608 145 C HA 0.475 4.936 4.460 0.001 0.000 0.325 145 C C -1.174 173.714 174.990 -0.170 0.000 1.147 145 C CA -0.653 58.281 59.018 -0.140 0.000 1.359 145 C CB 0.952 28.599 27.740 -0.154 0.000 1.912 145 C HN 0.478 nan 8.230 nan 0.000 0.466 146 Q N 4.788 124.512 119.800 -0.127 0.000 2.509 146 Q HA 0.378 4.719 4.340 0.001 0.000 0.236 146 Q C 0.253 176.187 176.000 -0.110 0.000 1.073 146 Q CA -0.187 55.540 55.803 -0.128 0.000 0.867 146 Q CB 0.759 29.451 28.738 -0.078 0.000 1.181 146 Q HN 0.916 nan 8.270 nan 0.000 0.526 147 I N 2.702 123.162 120.570 -0.184 0.000 3.030 147 I HA 0.071 4.242 4.170 0.001 0.000 0.270 147 I C 0.041 176.150 176.117 -0.013 0.000 1.211 147 I CA 0.430 61.671 61.300 -0.099 0.000 1.479 147 I CB 0.506 38.378 38.000 -0.214 0.000 1.105 147 I HN 0.602 nan 8.210 nan 0.000 0.447 148 M N 0.584 120.147 119.600 -0.061 0.000 2.205 148 M HA 0.234 4.715 4.480 0.001 0.000 0.344 148 M C 0.481 176.777 176.300 -0.006 0.000 1.085 148 M CA -0.430 54.872 55.300 0.004 0.000 1.001 148 M CB 1.206 33.812 32.600 0.010 0.000 1.626 148 M HN -0.084 nan 8.290 nan 0.000 0.442 149 N N 0.567 119.276 118.700 0.015 0.000 2.512 149 N HA -0.084 4.657 4.740 0.001 0.000 0.183 149 N C 1.448 176.959 175.510 0.002 0.000 1.073 149 N CA 0.937 53.992 53.050 0.009 0.000 0.911 149 N CB -0.055 38.444 38.487 0.021 0.000 0.964 149 N HN 0.691 nan 8.380 nan 0.000 0.447 150 S N -1.462 114.239 115.700 0.002 0.000 2.561 150 S HA 0.145 4.615 4.470 0.001 0.000 0.225 150 S C 0.940 175.535 174.600 -0.009 0.000 0.977 150 S CA -0.363 57.836 58.200 -0.002 0.000 0.926 150 S CB 0.057 63.257 63.200 -0.000 0.000 0.769 150 S HN -0.055 nan 8.310 nan 0.000 0.533 151 S N 2.365 118.055 115.700 -0.018 0.000 2.603 151 S HA 0.179 4.650 4.470 0.001 0.000 0.268 151 S C 1.152 175.736 174.600 -0.026 0.000 1.317 151 S CA -0.424 57.759 58.200 -0.027 0.000 1.012 151 S CB 0.993 64.162 63.200 -0.052 0.000 0.926 151 S HN 0.715 nan 8.310 nan 0.000 0.539 152 E N -0.093 120.091 120.200 -0.026 0.000 2.474 152 E HA 0.154 4.505 4.350 0.001 0.000 0.195 152 E C 0.397 176.979 176.600 -0.030 0.000 1.039 152 E CA 0.016 56.402 56.400 -0.024 0.000 0.881 152 E CB 0.148 29.837 29.700 -0.019 0.000 0.970 152 E HN 0.477 nan 8.360 nan 0.000 0.486 153 S N -0.409 115.266 115.700 -0.042 0.000 2.755 153 S HA 0.250 4.721 4.470 0.001 0.000 0.286 153 S C -0.997 173.561 174.600 -0.072 0.000 1.207 153 S CA -1.145 57.025 58.200 -0.049 0.000 0.892 153 S CB 0.209 63.382 63.200 -0.045 0.000 1.240 153 S HN 0.007 nan 8.310 nan 0.000 0.525 154 N N 2.446 121.098 118.700 -0.081 0.000 2.412 154 N HA 0.210 4.951 4.740 0.001 0.000 0.258 154 N C -0.024 175.400 175.510 -0.143 0.000 1.236 154 N CA 0.584 53.565 53.050 -0.114 0.000 0.882 154 N CB 0.418 38.841 38.487 -0.106 0.000 1.066 154 N HN 0.755 nan 8.380 nan 0.000 0.465 155 D N -1.006 119.264 120.400 -0.217 0.000 2.441 155 D HA 0.098 4.739 4.640 0.001 0.000 0.210 155 D C 0.382 176.432 176.300 -0.417 0.000 1.102 155 D CA -0.252 53.589 54.000 -0.264 0.000 0.840 155 D CB -0.345 40.297 40.800 -0.264 0.000 0.990 155 D HN 0.487 nan 8.370 nan 0.000 0.505 156 C N -1.128 117.909 119.300 -0.438 0.000 3.321 156 C HA 0.685 5.146 4.460 0.001 0.000 0.329 156 C C -1.382 173.431 174.990 -0.295 0.000 1.394 156 C CA -1.380 57.364 59.018 -0.457 0.000 1.291 156 C CB 1.483 28.705 27.740 -0.864 0.000 1.606 156 C HN -0.026 nan 8.230 nan 0.000 0.463 157 K N 1.337 121.598 120.400 -0.231 0.000 2.264 157 K HA 0.531 4.852 4.320 0.001 0.000 0.277 157 K C -0.884 175.581 176.600 -0.225 0.000 1.067 157 K CA -0.333 55.839 56.287 -0.193 0.000 0.900 157 K CB 1.312 33.722 32.500 -0.149 0.000 1.124 157 K HN 0.588 nan 8.250 nan 0.000 0.469 158 L N 5.433 126.537 121.223 -0.200 0.000 2.283 158 L HA 0.232 4.573 4.340 0.001 0.000 0.287 158 L C -0.746 176.010 176.870 -0.190 0.000 1.073 158 L CA -0.236 54.504 54.840 -0.166 0.000 0.822 158 L CB 0.317 42.333 42.059 -0.072 0.000 1.186 158 L HN 0.477 nan 8.230 nan 0.000 0.436 159 I N 6.862 127.235 120.570 -0.328 0.000 2.304 159 I HA 0.298 4.469 4.170 0.001 0.000 0.291 159 I C -0.474 175.586 176.117 -0.095 0.000 1.018 159 I CA -0.482 60.610 61.300 -0.347 0.000 1.260 159 I CB 0.963 38.467 38.000 -0.827 0.000 1.390 159 I HN 0.485 nan 8.210 nan 0.000 0.475 160 L N 6.875 128.135 121.223 0.063 0.000 2.409 160 L HA 0.600 4.941 4.340 0.001 0.000 0.272 160 L C -0.539 176.508 176.870 0.294 0.000 0.980 160 L CA 0.205 55.167 54.840 0.203 0.000 0.826 160 L CB 2.077 44.245 42.059 0.181 0.000 1.268 160 L HN 0.527 nan 8.230 nan 0.000 0.407 161 T N 6.301 121.085 114.554 0.384 0.000 2.847 161 T HA 0.589 4.940 4.350 0.001 0.000 0.291 161 T C -0.594 174.216 174.700 0.183 0.000 0.998 161 T CA -0.291 62.027 62.100 0.362 0.000 0.967 161 T CB 0.866 69.978 68.868 0.407 0.000 0.954 161 T HN 0.421 nan 8.240 nan 0.000 0.441 162 L N 3.453 124.746 121.223 0.116 0.000 2.296 162 L HA 0.744 5.085 4.340 0.001 0.000 0.286 162 L C -0.604 176.354 176.870 0.147 0.000 1.023 162 L CA -1.102 53.787 54.840 0.083 0.000 0.812 162 L CB 1.574 43.716 42.059 0.139 0.000 1.223 162 L HN 0.319 nan 8.230 nan 0.000 0.421 163 V N 2.941 122.886 119.914 0.052 0.000 2.487 163 V HA 0.288 4.409 4.120 0.001 0.000 0.298 163 V C -0.043 176.018 176.094 -0.054 0.000 1.028 163 V CA -1.032 61.295 62.300 0.045 0.000 0.860 163 V CB 1.933 33.719 31.823 -0.060 0.000 0.991 163 V HN 0.633 nan 8.190 nan 0.000 0.427 164 K N 2.950 123.281 120.400 -0.114 0.000 2.378 164 K HA 0.371 4.692 4.320 0.001 0.000 0.288 164 K C 0.141 176.644 176.600 -0.163 0.000 1.057 164 K CA 0.125 56.251 56.287 -0.269 0.000 0.971 164 K CB 0.473 32.719 32.500 -0.424 0.000 0.975 164 K HN 0.896 nan 8.250 nan 0.000 0.475 165 T N 0.526 114.995 114.554 -0.142 0.000 3.141 165 T HA 0.471 4.822 4.350 0.001 0.000 0.377 165 T C 0.680 175.332 174.700 -0.080 0.000 1.258 165 T CA -0.367 61.681 62.100 -0.087 0.000 1.263 165 T CB 1.024 69.869 68.868 -0.040 0.000 1.066 165 T HN 0.796 nan 8.240 nan 0.000 0.546 166 G N 2.953 111.702 108.800 -0.085 0.000 2.583 166 G HA2 -0.140 3.821 3.960 0.001 0.000 0.292 166 G HA3 -0.140 3.821 3.960 0.001 0.000 0.292 166 G C 1.193 176.046 174.900 -0.078 0.000 1.203 166 G CA 0.246 45.303 45.100 -0.072 0.000 0.987 166 G HN 1.694 nan 8.290 nan 0.000 0.554 167 A N -0.269 122.517 122.820 -0.056 0.000 2.206 167 A HA 0.571 4.891 4.320 0.001 0.000 0.211 167 A C 1.231 178.791 177.584 -0.040 0.000 1.158 167 A CA 1.385 53.395 52.037 -0.044 0.000 0.761 167 A CB -0.303 18.683 19.000 -0.024 0.000 0.801 167 A HN 0.750 nan 8.150 nan 0.000 0.473 168 L N -1.070 120.118 121.223 -0.059 0.000 2.313 168 L HA 0.540 4.881 4.340 0.001 0.000 0.268 168 L C -0.582 176.177 176.870 -0.185 0.000 1.010 168 L CA -1.027 53.770 54.840 -0.072 0.000 0.814 168 L CB 1.892 43.950 42.059 -0.003 0.000 1.304 168 L HN -0.135 nan 8.230 nan 0.000 0.441 169 V N 0.153 119.840 119.914 -0.379 0.000 2.435 169 V HA 0.292 4.413 4.120 0.001 0.000 0.290 169 V C 0.001 175.784 176.094 -0.518 0.000 1.030 169 V CA -0.372 61.618 62.300 -0.516 0.000 0.881 169 V CB 1.850 33.169 31.823 -0.840 0.000 0.983 169 V HN 0.749 nan 8.190 nan 0.000 0.445 170 T N 5.075 119.411 114.554 -0.364 0.000 2.728 170 T HA 0.584 4.935 4.350 0.001 0.000 0.296 170 T C 0.087 174.475 174.700 -0.520 0.000 0.940 170 T CA -0.132 61.668 62.100 -0.500 0.000 1.013 170 T CB 0.938 69.650 68.868 -0.261 0.000 0.912 170 T HN 0.857 nan 8.240 nan 0.000 0.484 171 A N 3.843 126.178 122.820 -0.807 0.000 2.303 171 A HA 0.764 5.085 4.320 0.001 0.000 0.320 171 A C -0.957 176.333 177.584 -0.490 0.000 1.192 171 A CA -0.698 50.901 52.037 -0.730 0.000 0.821 171 A CB 0.445 18.607 19.000 -1.397 0.000 1.188 171 A HN 0.830 nan 8.150 nan 0.000 0.492 172 F N 3.494 123.305 119.950 -0.231 0.000 2.499 172 F HA 0.616 5.144 4.527 0.002 0.000 0.333 172 F C -1.030 174.895 175.800 0.209 0.000 1.138 172 F CA -0.662 57.333 58.000 -0.009 0.000 0.945 172 F CB 1.610 40.626 39.000 0.027 0.000 1.181 172 F HN 0.511 nan 8.300 nan 0.000 0.435 173 V N 8.142 128.081 119.914 0.043 0.000 2.888 173 V HA 0.745 4.866 4.120 0.001 0.000 0.309 173 V C -1.922 174.438 176.094 0.444 0.000 1.114 173 V CA -0.443 62.027 62.300 0.284 0.000 0.940 173 V CB 2.062 34.170 31.823 0.476 0.000 1.021 173 V HN 0.805 nan 8.190 nan 0.000 0.426 174 Y N 4.124 124.556 120.300 0.220 0.000 2.750 174 Y HA 0.850 5.401 4.550 0.001 0.000 0.335 174 Y C -1.131 174.823 175.900 0.090 0.000 1.252 174 Y CA -0.946 57.294 58.100 0.232 0.000 1.064 174 Y CB 1.360 39.888 38.460 0.114 0.000 1.321 174 Y HN 0.736 nan 8.280 nan 0.000 0.451 175 V N 0.039 119.988 119.914 0.058 0.000 2.680 175 V HA 0.763 4.884 4.120 0.001 0.000 0.309 175 V C -0.885 175.247 176.094 0.063 0.000 1.052 175 V CA -1.127 61.105 62.300 -0.113 0.000 0.908 175 V CB 1.712 33.367 31.823 -0.279 0.000 1.001 175 V HN 0.795 nan 8.190 nan 0.000 0.431 176 I N 3.827 124.390 120.570 -0.012 0.000 2.382 176 I HA 0.586 4.757 4.170 0.001 0.000 0.285 176 I C 1.050 177.182 176.117 0.024 0.000 1.007 176 I CA -0.400 60.941 61.300 0.070 0.000 1.142 176 I CB 1.500 39.534 38.000 0.057 0.000 1.289 176 I HN 0.934 nan 8.210 nan 0.000 0.453 177 G N 4.182 113.078 108.800 0.161 0.000 2.491 177 G HA2 0.383 4.344 3.960 0.001 0.000 0.242 177 G HA3 0.383 4.344 3.960 0.001 0.000 0.242 177 G C 0.495 175.444 174.900 0.083 0.000 1.266 177 G CA -0.158 45.081 45.100 0.232 0.000 0.844 177 G HN 0.445 nan 8.290 nan 0.000 0.571 178 V N 1.223 121.148 119.914 0.019 0.000 3.102 178 V HA 0.105 4.226 4.120 0.001 0.000 0.225 178 V C 1.608 177.708 176.094 0.009 0.000 1.301 178 V CA 1.071 63.365 62.300 -0.010 0.000 1.308 178 V CB -0.085 31.698 31.823 -0.067 0.000 1.129 178 V HN 0.885 nan 8.190 nan 0.000 0.502 179 S N 1.074 116.774 115.700 -0.000 0.000 2.576 179 S HA 0.069 4.540 4.470 0.001 0.000 0.276 179 S C 0.855 175.484 174.600 0.048 0.000 1.339 179 S CA 0.418 58.625 58.200 0.012 0.000 1.039 179 S CB 0.828 64.022 63.200 -0.010 0.000 0.902 179 S HN 0.380 nan 8.310 nan 0.000 0.516 180 N N 2.771 121.485 118.700 0.023 0.000 2.120 180 N HA -0.148 4.593 4.740 0.001 0.000 0.188 180 N C 1.310 176.827 175.510 0.011 0.000 1.024 180 N CA 1.837 54.897 53.050 0.016 0.000 0.852 180 N CB -0.461 38.030 38.487 0.008 0.000 1.003 180 N HN 0.702 nan 8.380 nan 0.000 0.424 181 N N -0.415 118.294 118.700 0.015 0.000 2.149 181 N HA -0.149 4.592 4.740 0.001 0.000 0.188 181 N C 1.365 176.864 175.510 -0.018 0.000 1.019 181 N CA 0.707 53.757 53.050 -0.000 0.000 0.857 181 N CB -0.527 37.962 38.487 0.004 0.000 0.997 181 N HN 0.346 nan 8.380 nan 0.000 0.426 182 F N 1.861 121.724 119.950 -0.145 0.000 2.163 182 F HA 0.038 4.566 4.527 0.002 0.000 0.297 182 F C 1.841 177.528 175.800 -0.189 0.000 1.094 182 F CA 0.944 58.814 58.000 -0.218 0.000 1.290 182 F CB -0.249 38.597 39.000 -0.257 0.000 1.017 182 F HN -0.064 nan 8.300 nan 0.000 0.483 183 N N 0.083 118.727 118.700 -0.094 0.000 2.223 183 N HA -0.146 4.595 4.740 0.001 0.000 0.185 183 N C 1.633 177.031 175.510 -0.185 0.000 1.016 183 N CA 1.219 54.178 53.050 -0.152 0.000 0.863 183 N CB -0.324 38.154 38.487 -0.014 0.000 0.983 183 N HN 0.278 nan 8.380 nan 0.000 0.429 184 M N 0.452 119.976 119.600 -0.127 0.000 2.659 184 M HA 0.113 4.594 4.480 0.001 0.000 0.243 184 M C 1.584 177.841 176.300 -0.071 0.000 1.111 184 M CA 0.199 55.459 55.300 -0.066 0.000 1.070 184 M CB -0.722 31.878 32.600 0.000 0.000 1.525 184 M HN 0.110 nan 8.290 nan 0.000 0.517 185 L N 0.164 121.239 121.223 -0.248 0.000 2.265 185 L HA -0.177 4.163 4.340 0.001 0.000 0.215 185 L C 2.256 179.141 176.870 0.025 0.000 1.117 185 L CA 1.509 56.172 54.840 -0.295 0.000 0.782 185 L CB -1.136 40.660 42.059 -0.439 0.000 0.914 185 L HN 0.415 nan 8.230 nan 0.000 0.441 186 T N -4.572 109.918 114.554 -0.107 0.000 3.025 186 T HA -0.128 4.223 4.350 0.001 0.000 0.270 186 T C 1.574 176.215 174.700 -0.099 0.000 1.126 186 T CA 1.254 63.209 62.100 -0.242 0.000 1.105 186 T CB -0.639 67.914 68.868 -0.524 0.000 0.884 186 T HN 0.460 nan 8.240 nan 0.000 0.522 187 T N -1.634 112.968 114.554 0.080 0.000 3.144 187 T HA 0.198 4.549 4.350 0.001 0.000 0.249 187 T C 0.043 174.811 174.700 0.115 0.000 1.089 187 T CA -0.482 61.663 62.100 0.075 0.000 0.989 187 T CB -0.431 68.464 68.868 0.044 0.000 0.992 187 T HN 0.475 nan 8.240 nan 0.000 0.540 188 H N 0.333 119.451 119.070 0.079 0.000 2.499 188 H HA 0.581 5.137 4.556 0.002 0.000 0.340 188 H C 1.138 176.627 175.328 0.267 0.000 1.148 188 H CA -1.067 55.055 56.048 0.122 0.000 1.215 188 H CB 1.416 31.221 29.762 0.072 0.000 1.529 188 H HN -0.066 nan 8.280 nan 0.000 0.510 189 R N 0.778 121.448 120.500 0.284 0.000 2.119 189 R HA 0.028 4.369 4.340 0.001 0.000 0.222 189 R C 0.078 176.592 176.300 0.356 0.000 1.088 189 R CA 0.602 56.892 56.100 0.316 0.000 0.984 189 R CB 0.353 30.755 30.300 0.171 0.000 0.884 189 R HN 0.497 nan 8.270 nan 0.000 0.447 190 N N 0.552 119.353 118.700 0.169 0.000 2.448 190 N HA 0.196 4.936 4.740 0.001 0.000 0.279 190 N C -1.539 173.828 175.510 -0.239 0.000 1.025 190 N CA -0.187 52.844 53.050 -0.032 0.000 0.898 190 N CB 1.268 39.759 38.487 0.007 0.000 1.303 190 N HN -0.125 nan 8.380 nan 0.000 0.495 191 I N 2.361 122.539 120.570 -0.653 0.000 2.686 191 I HA 0.427 4.598 4.170 0.001 0.000 0.295 191 I C -0.857 174.915 176.117 -0.575 0.000 1.114 191 I CA -0.622 60.242 61.300 -0.727 0.000 1.038 191 I CB 2.171 39.374 38.000 -1.328 0.000 1.238 191 I HN 0.482 nan 8.210 nan 0.000 0.420 192 N N 6.220 124.745 118.700 -0.292 0.000 2.478 192 N HA 0.557 5.298 4.740 0.001 0.000 0.291 192 N C -1.479 174.038 175.510 0.012 0.000 1.090 192 N CA -0.303 52.630 53.050 -0.195 0.000 0.911 192 N CB 2.874 41.286 38.487 -0.124 0.000 1.546 192 N HN 0.453 nan 8.380 nan 0.000 0.500 193 F N -1.181 118.781 119.950 0.020 0.000 2.591 193 F HA 0.673 5.201 4.527 0.001 0.000 0.309 193 F C -0.856 175.074 175.800 0.218 0.000 1.098 193 F CA -0.736 57.328 58.000 0.105 0.000 0.937 193 F CB 1.814 40.901 39.000 0.143 0.000 1.250 193 F HN 0.007 nan 8.300 nan 0.000 0.447 194 T N 2.205 116.963 114.554 0.340 0.000 2.841 194 T HA 0.714 5.064 4.350 0.001 0.000 0.285 194 T C -0.593 174.263 174.700 0.259 0.000 0.991 194 T CA -0.602 61.637 62.100 0.232 0.000 0.966 194 T CB 1.585 70.502 68.868 0.081 0.000 0.962 194 T HN 0.953 nan 8.240 nan 0.000 0.438 195 A N 3.363 126.367 122.820 0.306 0.000 2.343 195 A HA 0.470 4.791 4.320 0.001 0.000 0.305 195 A C 0.200 177.787 177.584 0.004 0.000 1.308 195 A CA -0.514 51.637 52.037 0.190 0.000 0.949 195 A CB 0.006 19.196 19.000 0.317 0.000 1.148 195 A HN 0.814 nan 8.150 nan 0.000 0.545 196 E N 2.576 122.720 120.200 -0.093 0.000 2.115 196 E HA 0.401 4.751 4.350 0.001 0.000 0.282 196 E C -1.133 175.128 176.600 -0.564 0.000 0.987 196 E CA -0.137 56.051 56.400 -0.354 0.000 0.797 196 E CB 1.160 30.697 29.700 -0.272 0.000 1.086 196 E HN 0.617 nan 8.360 nan 0.000 0.397 197 L N 4.635 125.469 121.223 -0.648 0.000 2.298 197 L HA 0.481 4.821 4.340 0.001 0.000 0.284 197 L C -0.738 175.657 176.870 -0.791 0.000 1.013 197 L CA -0.626 53.859 54.840 -0.591 0.000 0.824 197 L CB 0.416 42.355 42.059 -0.201 0.000 1.221 197 L HN 0.434 nan 8.230 nan 0.000 0.418 198 F N 2.646 122.352 119.950 -0.406 0.000 2.469 198 F HA 0.632 5.160 4.527 0.001 0.000 0.332 198 F C -0.251 175.265 175.800 -0.473 0.000 1.103 198 F CA -0.600 57.256 58.000 -0.240 0.000 0.979 198 F CB 1.685 40.629 39.000 -0.094 0.000 1.137 198 F HN 0.153 nan 8.300 nan 0.000 0.463 199 F N 0.783 120.932 119.950 0.332 0.000 2.563 199 F HA 0.355 4.883 4.527 0.001 0.000 0.316 199 F C -0.011 175.958 175.800 0.281 0.000 1.076 199 F CA -1.208 56.955 58.000 0.273 0.000 0.921 199 F CB 1.291 40.454 39.000 0.271 0.000 1.209 199 F HN 0.437 nan 8.300 nan 0.000 0.462 200 D N -0.524 120.107 120.400 0.386 0.000 2.447 200 D HA 0.109 4.750 4.640 0.001 0.000 0.265 200 D C 1.206 177.704 176.300 0.329 0.000 1.250 200 D CA -0.125 54.029 54.000 0.257 0.000 1.046 200 D CB 0.215 41.111 40.800 0.161 0.000 1.095 200 D HN 0.448 nan 8.370 nan 0.000 0.555 201 S N -1.842 113.982 115.700 0.206 0.000 2.469 201 S HA -0.180 4.291 4.470 0.001 0.000 0.238 201 S C 1.619 176.394 174.600 0.293 0.000 0.998 201 S CA 1.355 59.693 58.200 0.229 0.000 0.957 201 S CB -1.285 61.977 63.200 0.104 0.000 0.764 201 S HN 0.721 nan 8.310 nan 0.000 0.514 202 T N -3.058 111.632 114.554 0.227 0.000 3.107 202 T HA 0.504 4.855 4.350 0.001 0.000 0.249 202 T C 1.480 176.279 174.700 0.166 0.000 1.096 202 T CA 0.463 62.668 62.100 0.175 0.000 1.012 202 T CB -0.182 68.762 68.868 0.127 0.000 0.977 202 T HN 1.187 nan 8.240 nan 0.000 0.527 203 G N 1.535 110.471 108.800 0.227 0.000 2.136 203 G HA2 -0.219 3.742 3.960 0.001 0.000 0.242 203 G HA3 -0.219 3.742 3.960 0.001 0.000 0.242 203 G C -0.212 174.828 174.900 0.232 0.000 0.989 203 G CA -0.348 44.824 45.100 0.120 0.000 0.682 203 G HN 0.589 nan 8.290 nan 0.000 0.522 204 N N -0.023 118.855 118.700 0.296 0.000 2.479 204 N HA 0.433 5.174 4.740 0.001 0.000 0.285 204 N C 0.126 175.840 175.510 0.340 0.000 1.075 204 N CA -0.582 52.633 53.050 0.275 0.000 0.967 204 N CB 1.825 40.404 38.487 0.154 0.000 1.137 204 N HN 0.250 nan 8.380 nan 0.000 0.472 205 L N 2.827 124.204 121.223 0.257 0.000 2.462 205 L HA 0.102 4.443 4.340 0.001 0.000 0.272 205 L C -0.293 176.555 176.870 -0.037 0.000 1.166 205 L CA 0.276 55.089 54.840 -0.046 0.000 0.880 205 L CB 0.074 42.089 42.059 -0.074 0.000 1.142 205 L HN 0.393 nan 8.230 nan 0.000 0.473 206 L N 6.110 127.289 121.223 -0.073 0.000 2.375 206 L HA 0.141 4.482 4.340 0.001 0.000 0.276 206 L C 1.541 178.403 176.870 -0.013 0.000 1.162 206 L CA 0.051 54.889 54.840 -0.004 0.000 0.991 206 L CB -0.011 42.071 42.059 0.038 0.000 1.315 206 L HN 0.892 nan 8.230 nan 0.000 0.431 207 T N -1.468 113.075 114.554 -0.019 0.000 2.833 207 T HA -0.185 4.166 4.350 0.001 0.000 0.269 207 T C 1.834 176.532 174.700 -0.003 0.000 1.054 207 T CA 0.902 62.989 62.100 -0.021 0.000 1.135 207 T CB -0.110 68.746 68.868 -0.020 0.000 0.869 207 T HN 0.456 nan 8.240 nan 0.000 0.466 208 R N 0.528 121.028 120.500 0.000 0.000 2.148 208 R HA 0.236 4.577 4.340 0.001 0.000 0.227 208 R C 2.071 178.377 176.300 0.010 0.000 1.103 208 R CA 0.924 57.023 56.100 -0.001 0.000 0.983 208 R CB -0.332 29.962 30.300 -0.010 0.000 0.874 208 R HN 0.420 nan 8.270 nan 0.000 0.451 209 L N -0.745 120.499 121.223 0.035 0.000 2.556 209 L HA 0.181 4.522 4.340 0.001 0.000 0.226 209 L C 0.266 177.294 176.870 0.263 0.000 1.089 209 L CA -0.088 54.793 54.840 0.068 0.000 0.864 209 L CB 0.570 42.593 42.059 -0.061 0.000 1.067 209 L HN -0.064 nan 8.230 nan 0.000 0.477 210 S N -1.035 114.778 115.700 0.189 0.000 2.654 210 S HA 0.251 4.722 4.470 0.001 0.000 0.283 210 S C 1.122 175.736 174.600 0.023 0.000 1.180 210 S CA -0.578 57.688 58.200 0.110 0.000 1.021 210 S CB 2.071 65.237 63.200 -0.056 0.000 1.018 210 S HN 0.003 nan 8.310 nan 0.000 0.532 211 S N 0.738 116.425 115.700 -0.022 0.000 2.368 211 S HA -0.037 4.434 4.470 0.001 0.000 0.224 211 S C 0.670 175.242 174.600 -0.048 0.000 1.029 211 S CA 0.525 58.711 58.200 -0.024 0.000 0.988 211 S CB -0.279 62.913 63.200 -0.012 0.000 0.838 211 S HN 0.527 nan 8.310 nan 0.000 0.462 212 L N 2.676 123.862 121.223 -0.061 0.000 2.360 212 L HA 0.207 4.548 4.340 0.001 0.000 0.276 212 L C 0.664 177.498 176.870 -0.061 0.000 1.121 212 L CA 0.307 55.110 54.840 -0.063 0.000 0.845 212 L CB 0.450 42.477 42.059 -0.054 0.000 1.143 212 L HN -0.184 nan 8.230 nan 0.000 0.452 213 K N 2.152 122.518 120.400 -0.057 0.000 2.353 213 K HA 0.178 4.499 4.320 0.001 0.000 0.195 213 K C 0.109 176.683 176.600 -0.042 0.000 1.031 213 K CA 0.411 56.670 56.287 -0.046 0.000 1.079 213 K CB 0.046 32.518 32.500 -0.046 0.000 0.857 213 K HN 0.754 nan 8.250 nan 0.000 0.535 214 T N 0.732 115.258 114.554 -0.046 0.000 2.770 214 T HA 0.437 4.788 4.350 0.001 0.000 0.297 214 T C -2.804 171.879 174.700 -0.028 0.000 0.997 214 T CA -2.408 59.667 62.100 -0.041 0.000 0.949 214 T CB 1.660 70.495 68.868 -0.055 0.000 0.941 214 T HN -0.231 nan 8.240 nan 0.000 0.457 215 P HA 0.124 nan 4.420 nan 0.000 0.265 215 P C 0.004 177.307 177.300 0.005 0.000 1.187 215 P CA -0.317 62.786 63.100 0.005 0.000 0.766 215 P CB 0.454 32.159 31.700 0.008 0.000 0.820 216 L N 2.648 123.889 121.223 0.029 0.000 2.453 216 L HA 0.317 4.658 4.340 0.001 0.000 0.261 216 L C 1.020 177.866 176.870 -0.041 0.000 1.179 216 L CA 0.203 55.051 54.840 0.013 0.000 0.813 216 L CB 0.136 42.212 42.059 0.028 0.000 1.110 216 L HN 0.497 nan 8.230 nan 0.000 0.466 217 N N -1.682 117.007 118.700 -0.018 0.000 3.039 217 N HA 0.303 5.044 4.740 0.001 0.000 0.257 217 N C -1.054 174.430 175.510 -0.044 0.000 1.497 217 N CA -0.660 52.332 53.050 -0.096 0.000 0.861 217 N CB 1.418 39.904 38.487 -0.000 0.000 1.479 217 N HN 0.437 nan 8.380 nan 0.000 0.547 218 H N 0.886 119.983 119.070 0.046 0.000 2.639 218 H HA 0.098 4.655 4.556 0.001 0.000 0.373 218 H C 0.064 175.408 175.328 0.026 0.000 1.372 218 H CA 0.266 56.298 56.048 -0.026 0.000 1.448 218 H CB 0.651 30.395 29.762 -0.030 0.000 1.544 218 H HN 0.354 nan 8.280 nan 0.000 0.615 219 K N 0.772 121.138 120.400 -0.057 0.000 2.322 219 K HA 0.127 4.448 4.320 0.001 0.000 0.283 219 K C -0.488 176.159 176.600 0.078 0.000 1.042 219 K CA -0.016 56.173 56.287 -0.163 0.000 0.958 219 K CB 0.433 32.611 32.500 -0.537 0.000 0.984 219 K HN 0.429 nan 8.250 nan 0.000 0.473 220 S N 3.532 119.368 115.700 0.226 0.000 2.524 220 S HA 0.444 4.915 4.470 0.001 0.000 0.227 220 S C 0.132 174.841 174.600 0.182 0.000 1.304 220 S CA 0.232 58.525 58.200 0.155 0.000 1.185 220 S CB 0.228 63.513 63.200 0.141 0.000 1.104 220 S HN 1.114 nan 8.310 nan 0.000 0.475 221 G N 4.372 113.253 108.800 0.134 0.000 2.583 221 G HA2 -0.280 3.680 3.960 0.001 0.000 0.292 221 G HA3 -0.280 3.680 3.960 0.001 0.000 0.292 221 G C 0.324 175.391 174.900 0.279 0.000 1.203 221 G CA 0.502 45.689 45.100 0.146 0.000 0.987 221 G HN 0.639 nan 8.290 nan 0.000 0.554 222 Q N 1.700 121.651 119.800 0.251 0.000 2.320 222 Q HA 0.205 4.546 4.340 0.001 0.000 0.201 222 Q C 0.525 176.615 176.000 0.149 0.000 0.910 222 Q CA 0.369 56.347 55.803 0.293 0.000 0.946 222 Q CB 0.211 29.031 28.738 0.138 0.000 1.062 222 Q HN 0.501 nan 8.270 nan 0.000 0.503 223 N N -0.106 118.730 118.700 0.228 0.000 2.653 223 N HA 0.424 5.165 4.740 0.001 0.000 0.294 223 N C -0.305 175.351 175.510 0.244 0.000 1.305 223 N CA -0.636 52.456 53.050 0.070 0.000 0.827 223 N CB 0.820 39.337 38.487 0.051 0.000 1.415 223 N HN -0.029 nan 8.380 nan 0.000 0.546 224 M N 1.079 120.737 119.600 0.097 0.000 2.235 224 M HA 0.381 4.862 4.480 0.001 0.000 0.351 224 M C 0.625 177.028 176.300 0.172 0.000 1.178 224 M CA -0.431 54.989 55.300 0.200 0.000 1.143 224 M CB 0.883 33.514 32.600 0.051 0.000 1.530 224 M HN 0.575 nan 8.290 nan 0.000 0.461 225 A N 1.869 124.806 122.820 0.196 0.000 2.310 225 A HA 0.461 4.781 4.320 0.001 0.000 0.260 225 A C 0.208 177.846 177.584 0.089 0.000 1.112 225 A CA -0.361 51.758 52.037 0.136 0.000 0.804 225 A CB 0.111 19.207 19.000 0.161 0.000 1.081 225 A HN 0.808 nan 8.150 nan 0.000 0.499 226 T N -1.481 113.116 114.554 0.072 0.000 2.859 226 T HA 0.608 4.959 4.350 0.001 0.000 0.281 226 T C 0.669 175.399 174.700 0.050 0.000 1.005 226 T CA 0.327 62.457 62.100 0.050 0.000 1.025 226 T CB 0.792 69.684 68.868 0.040 0.000 0.977 226 T HN 2.540 nan 8.240 nan 0.000 0.458 227 G N 1.663 110.485 108.800 0.037 0.000 2.649 227 G HA2 0.268 4.228 3.960 0.001 0.000 0.281 227 G HA3 0.268 4.228 3.960 0.001 0.000 0.281 227 G C -0.007 174.923 174.900 0.050 0.000 1.325 227 G CA -0.265 44.857 45.100 0.037 0.000 0.916 227 G HN 1.901 nan 8.290 nan 0.000 0.562 228 A N -0.570 122.286 122.820 0.059 0.000 2.330 228 A HA 0.751 5.072 4.320 0.001 0.000 0.313 228 A C 0.929 178.548 177.584 0.057 0.000 1.124 228 A CA -0.005 52.057 52.037 0.043 0.000 0.774 228 A CB 0.754 19.782 19.000 0.046 0.000 1.198 228 A HN 1.701 nan 8.150 nan 0.000 0.465 229 I N 0.398 120.974 120.570 0.010 0.000 6.378 229 I HA 0.394 4.565 4.170 0.001 0.000 0.156 229 I C 0.838 177.016 176.117 0.102 0.000 1.051 229 I CA 0.345 61.642 61.300 -0.006 0.000 1.450 229 I CB -0.831 37.036 38.000 -0.223 0.000 1.398 229 I HN 0.854 nan 8.210 nan 0.000 0.602 230 T N 0.658 115.270 114.554 0.097 0.000 4.576 230 T HA -0.145 4.205 4.350 0.001 0.000 0.316 230 T C 0.266 175.052 174.700 0.144 0.000 0.916 230 T CA 0.745 62.915 62.100 0.115 0.000 2.105 230 T CB -3.227 65.695 68.868 0.089 0.000 1.902 230 T HN 0.889 nan 8.240 nan 0.000 0.973 231 N N 0.154 118.984 118.700 0.217 0.000 2.313 231 N HA 0.455 5.196 4.740 0.001 0.000 0.207 231 N C 1.533 177.235 175.510 0.320 0.000 1.141 231 N CA 0.318 53.496 53.050 0.214 0.000 0.830 231 N CB -0.034 38.581 38.487 0.214 0.000 1.008 231 N HN 0.700 nan 8.380 nan 0.000 0.481 232 A N 1.297 124.279 122.820 0.269 0.000 1.969 232 A HA -0.116 4.205 4.320 0.001 0.000 0.218 232 A C 2.193 179.871 177.584 0.158 0.000 1.169 232 A CA 1.008 53.199 52.037 0.257 0.000 0.635 232 A CB -0.481 18.552 19.000 0.054 0.000 0.810 232 A HN 0.355 nan 8.150 nan 0.000 0.445 233 K N -0.416 120.026 120.400 0.069 0.000 2.152 233 K HA -0.145 4.176 4.320 0.001 0.000 0.206 233 K C 1.803 178.357 176.600 -0.077 0.000 1.048 233 K CA 1.309 57.570 56.287 -0.042 0.000 0.933 233 K CB -0.455 32.067 32.500 0.035 0.000 0.721 233 K HN 0.427 nan 8.250 nan 0.000 0.447 234 G N -0.543 108.245 108.800 -0.020 0.000 2.559 234 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 234 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 234 G C 0.853 175.602 174.900 -0.252 0.000 1.126 234 G CA 0.174 45.191 45.100 -0.138 0.000 0.778 234 G HN 0.244 nan 8.290 nan 0.000 0.543 235 F N 0.058 119.939 119.950 -0.114 0.000 2.749 235 F HA 0.413 4.941 4.527 0.001 0.000 0.300 235 F C 1.390 177.130 175.800 -0.100 0.000 1.103 235 F CA -0.174 57.763 58.000 -0.106 0.000 1.342 235 F CB 0.159 39.087 39.000 -0.120 0.000 1.098 235 F HN -0.053 nan 8.300 nan 0.000 0.586 236 M N 2.007 121.544 119.600 -0.104 0.000 2.255 236 M HA 0.227 4.708 4.480 0.001 0.000 0.336 236 M C -2.332 173.952 176.300 -0.027 0.000 1.135 236 M CA -2.446 52.657 55.300 -0.328 0.000 1.145 236 M CB -0.098 31.867 32.600 -1.057 0.000 1.473 236 M HN -0.255 nan 8.290 nan 0.000 0.462 237 P HA 0.033 nan 4.420 nan 0.000 0.271 237 P C -0.220 177.251 177.300 0.285 0.000 1.226 237 P CA -0.100 62.975 63.100 -0.043 0.000 0.765 237 P CB 0.330 31.769 31.700 -0.435 0.000 0.835 238 S N 2.570 118.512 115.700 0.404 0.000 2.546 238 S HA 0.017 4.488 4.470 0.001 0.000 0.290 238 S C 1.552 176.308 174.600 0.260 0.000 1.290 238 S CA 0.288 58.655 58.200 0.280 0.000 1.069 238 S CB -0.379 62.902 63.200 0.135 0.000 0.846 238 S HN 0.581 nan 8.310 nan 0.000 0.495 239 T N 2.088 116.796 114.554 0.256 0.000 3.085 239 T HA -0.008 4.343 4.350 0.001 0.000 0.263 239 T C 1.558 176.309 174.700 0.085 0.000 1.127 239 T CA 1.080 63.294 62.100 0.191 0.000 1.103 239 T CB -0.398 68.611 68.868 0.235 0.000 0.921 239 T HN 0.612 nan 8.240 nan 0.000 0.510 240 T N 1.659 116.238 114.554 0.041 0.000 2.894 240 T HA 0.326 4.676 4.350 0.001 0.000 0.258 240 T C 2.424 177.054 174.700 -0.117 0.000 1.043 240 T CA 0.799 62.889 62.100 -0.017 0.000 1.141 240 T CB -0.433 68.430 68.868 -0.008 0.000 0.873 240 T HN 0.549 nan 8.240 nan 0.000 0.449 241 A N 0.437 123.102 122.820 -0.257 0.000 1.975 241 A HA 0.182 4.503 4.320 0.001 0.000 0.215 241 A C 0.247 177.374 177.584 -0.762 0.000 1.170 241 A CA 0.529 52.211 52.037 -0.592 0.000 0.656 241 A CB -0.277 18.172 19.000 -0.918 0.000 0.821 241 A HN 0.606 nan 8.150 nan 0.000 0.449 242 Y N 0.551 120.835 120.300 -0.025 0.000 2.749 242 Y HA 0.362 4.912 4.550 0.001 0.000 0.343 242 Y C -2.587 173.209 175.900 -0.173 0.000 1.015 242 Y CA -2.919 55.116 58.100 -0.108 0.000 1.270 242 Y CB 0.971 39.340 38.460 -0.151 0.000 1.097 242 Y HN 0.148 nan 8.280 nan 0.000 0.571 243 P HA 0.156 nan 4.420 nan 0.000 0.275 243 P C -0.782 176.424 177.300 -0.157 0.000 1.266 243 P CA -0.215 62.863 63.100 -0.036 0.000 0.793 243 P CB 1.252 32.962 31.700 0.017 0.000 1.074 244 F N 0.141 120.106 119.950 0.026 0.000 2.420 244 F HA 0.316 4.844 4.527 0.002 0.000 0.342 244 F C 1.651 177.460 175.800 0.014 0.000 1.113 244 F CA -0.016 57.993 58.000 0.015 0.000 1.059 244 F CB 0.483 39.482 39.000 -0.001 0.000 1.128 244 F HN 0.454 nan 8.300 nan 0.000 0.475 245 N N 1.687 120.502 118.700 0.192 0.000 2.708 245 N HA -0.242 4.498 4.740 0.001 0.000 0.251 245 N C -0.705 174.856 175.510 0.086 0.000 1.123 245 N CA 0.471 53.597 53.050 0.126 0.000 0.739 245 N CB -0.616 37.944 38.487 0.122 0.000 1.113 245 N HN 0.609 nan 8.380 nan 0.000 0.561 246 D N 0.583 121.027 120.400 0.073 0.000 2.456 246 D HA 0.232 4.873 4.640 0.001 0.000 0.219 246 D C 1.057 177.390 176.300 0.054 0.000 1.126 246 D CA -0.411 53.623 54.000 0.057 0.000 0.890 246 D CB 0.257 41.086 40.800 0.049 0.000 1.025 246 D HN 0.140 nan 8.370 nan 0.000 0.511 247 N N 0.747 119.479 118.700 0.053 0.000 2.166 247 N HA -0.183 4.557 4.740 0.001 0.000 0.186 247 N C 1.800 177.342 175.510 0.052 0.000 1.019 247 N CA 1.198 54.281 53.050 0.055 0.000 0.856 247 N CB -0.079 38.436 38.487 0.047 0.000 0.993 247 N HN 0.425 nan 8.380 nan 0.000 0.426 248 S N -0.183 115.543 115.700 0.044 0.000 2.481 248 S HA 0.034 4.505 4.470 0.001 0.000 0.231 248 S C 1.450 176.076 174.600 0.043 0.000 0.996 248 S CA 0.548 58.771 58.200 0.039 0.000 0.942 248 S CB 0.041 63.259 63.200 0.031 0.000 0.768 248 S HN 0.240 nan 8.310 nan 0.000 0.520 249 R N 0.721 121.250 120.500 0.049 0.000 2.543 249 R HA 0.199 4.540 4.340 0.001 0.000 0.323 249 R C 1.661 178.007 176.300 0.077 0.000 1.002 249 R CA 0.509 56.641 56.100 0.052 0.000 1.106 249 R CB 0.174 30.495 30.300 0.035 0.000 1.280 249 R HN 0.777 nan 8.270 nan 0.000 0.549 250 E N 1.551 121.808 120.200 0.095 0.000 2.160 250 E HA -0.205 4.146 4.350 0.001 0.000 0.195 250 E C 1.074 177.822 176.600 0.247 0.000 0.991 250 E CA 1.149 57.635 56.400 0.143 0.000 0.810 250 E CB -0.023 29.773 29.700 0.159 0.000 0.742 250 E HN 0.141 nan 8.360 nan 0.000 0.466 251 K N 0.666 121.189 120.400 0.205 0.000 2.209 251 K HA -0.124 4.197 4.320 0.001 0.000 0.204 251 K C 1.845 178.607 176.600 0.270 0.000 1.048 251 K CA 1.473 57.905 56.287 0.242 0.000 0.940 251 K CB -0.033 32.546 32.500 0.130 0.000 0.729 251 K HN 0.321 nan 8.250 nan 0.000 0.451 252 E N 0.595 120.909 120.200 0.190 0.000 2.347 252 E HA -0.099 4.252 4.350 0.001 0.000 0.196 252 E C 0.910 177.649 176.600 0.231 0.000 1.008 252 E CA 0.602 57.109 56.400 0.179 0.000 0.852 252 E CB -0.062 29.698 29.700 0.101 0.000 0.783 252 E HN 0.349 nan 8.360 nan 0.000 0.505 253 N N -0.511 118.269 118.700 0.133 0.000 2.461 253 N HA -0.012 4.729 4.740 0.001 0.000 0.188 253 N C -0.754 174.544 175.510 -0.355 0.000 1.134 253 N CA 0.364 53.358 53.050 -0.093 0.000 0.878 253 N CB 0.255 38.565 38.487 -0.294 0.000 0.972 253 N HN 0.094 nan 8.380 nan 0.000 0.456 254 Y N 0.143 120.388 120.300 -0.092 0.000 2.377 254 Y HA 0.524 5.075 4.550 0.002 0.000 0.339 254 Y C -0.114 175.585 175.900 -0.335 0.000 1.011 254 Y CA -0.864 57.057 58.100 -0.299 0.000 1.093 254 Y CB 1.359 39.655 38.460 -0.274 0.000 1.201 254 Y HN -0.206 nan 8.280 nan 0.000 0.455 255 I N 3.426 123.762 120.570 -0.389 0.000 2.569 255 I HA 0.441 4.612 4.170 0.001 0.000 0.296 255 I C -1.259 174.550 176.117 -0.513 0.000 1.028 255 I CA -0.933 60.209 61.300 -0.264 0.000 1.082 255 I CB 1.880 39.810 38.000 -0.116 0.000 1.264 255 I HN 0.516 nan 8.210 nan 0.000 0.429 256 Y N 2.437 122.773 120.300 0.062 0.000 2.605 256 Y HA 0.881 5.433 4.550 0.002 0.000 0.343 256 Y C 0.532 176.472 175.900 0.066 0.000 1.036 256 Y CA -0.679 57.409 58.100 -0.020 0.000 1.065 256 Y CB 2.344 40.781 38.460 -0.039 0.000 1.288 256 Y HN 0.659 nan 8.280 nan 0.000 0.481 257 G N -0.471 108.353 108.800 0.041 0.000 2.428 257 G HA2 0.531 4.492 3.960 0.001 0.000 0.305 257 G HA3 0.531 4.492 3.960 0.001 0.000 0.305 257 G C -1.719 173.037 174.900 -0.240 0.000 1.260 257 G CA -0.846 44.277 45.100 0.039 0.000 0.853 257 G HN 0.438 nan 8.290 nan 0.000 0.480 258 T N -0.265 114.198 114.554 -0.151 0.000 2.916 258 T HA 0.606 4.957 4.350 0.001 0.000 0.298 258 T C -0.096 174.473 174.700 -0.218 0.000 1.031 258 T CA 0.010 61.952 62.100 -0.263 0.000 0.993 258 T CB 0.789 69.523 68.868 -0.223 0.000 1.045 258 T HN 1.441 nan 8.240 nan 0.000 0.454 259 C N 1.507 120.616 119.300 -0.319 0.000 3.119 259 C HA 0.968 5.429 4.460 0.001 0.000 0.359 259 C C -1.726 173.024 174.990 -0.400 0.000 1.486 259 C CA -1.015 57.945 59.018 -0.097 0.000 1.556 259 C CB 0.300 28.168 27.740 0.215 0.000 2.063 259 C HN 0.819 nan 8.230 nan 0.000 0.454 260 Y N -0.990 119.424 120.300 0.190 0.000 2.504 260 Y HA 0.536 5.086 4.550 0.001 0.000 0.344 260 Y C -0.698 175.338 175.900 0.226 0.000 1.023 260 Y CA -0.580 57.623 58.100 0.170 0.000 1.020 260 Y CB 1.314 39.831 38.460 0.095 0.000 1.282 260 Y HN 0.831 nan 8.280 nan 0.000 0.454 261 Y N 1.714 122.177 120.300 0.272 0.000 2.326 261 Y HA 0.458 5.009 4.550 0.001 0.000 0.337 261 Y C -0.131 175.853 175.900 0.140 0.000 1.023 261 Y CA -0.824 57.372 58.100 0.161 0.000 1.143 261 Y CB 1.165 39.648 38.460 0.038 0.000 1.183 261 Y HN 0.618 nan 8.280 nan 0.000 0.485 262 T N 7.456 121.684 114.554 -0.544 0.000 2.738 262 T HA 0.539 4.890 4.350 0.001 0.000 0.294 262 T C 0.295 174.418 174.700 -0.963 0.000 0.914 262 T CA -0.128 61.662 62.100 -0.517 0.000 1.052 262 T CB -0.285 68.422 68.868 -0.269 0.000 0.897 262 T HN 0.826 nan 8.240 nan 0.000 0.522 263 A N 3.000 125.430 122.820 -0.650 0.000 2.327 263 A HA 0.428 4.748 4.320 0.001 0.000 0.255 263 A C 1.829 179.287 177.584 -0.210 0.000 1.099 263 A CA -0.161 51.627 52.037 -0.414 0.000 0.801 263 A CB 0.043 18.996 19.000 -0.078 0.000 1.062 263 A HN 0.860 nan 8.150 nan 0.000 0.496 264 S N -0.050 115.605 115.700 -0.076 0.000 2.419 264 S HA -0.175 4.296 4.470 0.001 0.000 0.233 264 S C 0.912 175.487 174.600 -0.042 0.000 1.016 264 S CA 1.466 59.641 58.200 -0.042 0.000 0.974 264 S CB -0.430 62.768 63.200 -0.003 0.000 0.786 264 S HN 0.843 nan 8.310 nan 0.000 0.492 265 D N 0.219 120.596 120.400 -0.038 0.000 2.319 265 D HA 0.103 4.743 4.640 0.001 0.000 0.230 265 D C 0.634 176.911 176.300 -0.038 0.000 1.094 265 D CA -0.162 53.822 54.000 -0.028 0.000 0.856 265 D CB -0.328 40.465 40.800 -0.012 0.000 0.915 265 D HN 0.165 nan 8.370 nan 0.000 0.517 266 R N -0.832 119.629 120.500 -0.066 0.000 3.994 266 R HA -0.146 4.195 4.340 0.001 0.000 0.403 266 R C 0.004 176.267 176.300 -0.062 0.000 1.126 266 R CA 1.230 57.286 56.100 -0.073 0.000 1.143 266 R CB -3.198 27.070 30.300 -0.053 0.000 1.695 266 R HN 0.559 nan 8.270 nan 0.000 0.555 267 T N -2.525 112.004 114.554 -0.042 0.000 2.913 267 T HA 0.642 4.993 4.350 0.001 0.000 0.297 267 T C 0.550 175.251 174.700 0.002 0.000 1.029 267 T CA -0.282 61.812 62.100 -0.010 0.000 1.104 267 T CB 1.837 70.723 68.868 0.030 0.000 0.964 267 T HN 0.363 nan 8.240 nan 0.000 0.532 268 A N 3.003 125.834 122.820 0.018 0.000 2.343 268 A HA 0.504 4.825 4.320 0.001 0.000 0.305 268 A C -0.436 177.301 177.584 0.256 0.000 1.308 268 A CA -0.764 51.319 52.037 0.077 0.000 0.949 268 A CB -0.701 18.228 19.000 -0.118 0.000 1.148 268 A HN 0.853 nan 8.150 nan 0.000 0.545 269 F N 6.861 126.897 119.950 0.144 0.000 2.421 269 F HA 0.452 4.979 4.527 0.001 0.000 0.358 269 F C -2.004 173.873 175.800 0.127 0.000 1.115 269 F CA -2.474 55.591 58.000 0.108 0.000 1.160 269 F CB 1.170 40.201 39.000 0.052 0.000 1.123 269 F HN 0.360 nan 8.300 nan 0.000 0.508 270 P HA 0.177 nan 4.420 nan 0.000 0.276 270 P C -0.732 176.269 177.300 -0.498 0.000 1.235 270 P CA 0.288 63.096 63.100 -0.487 0.000 0.772 270 P CB 1.099 32.588 31.700 -0.352 0.000 0.871 271 I N 3.274 123.677 120.570 -0.278 0.000 2.406 271 I HA 0.239 4.410 4.170 0.001 0.000 0.290 271 I C 0.242 176.309 176.117 -0.084 0.000 0.999 271 I CA -0.816 60.503 61.300 0.031 0.000 1.124 271 I CB 1.640 39.830 38.000 0.316 0.000 1.289 271 I HN 0.114 nan 8.210 nan 0.000 0.441 272 D N 7.495 127.870 120.400 -0.043 0.000 2.350 272 D HA 0.407 5.048 4.640 0.001 0.000 0.249 272 D C -0.187 175.974 176.300 -0.232 0.000 1.119 272 D CA 0.328 54.244 54.000 -0.139 0.000 0.886 272 D CB 1.843 42.591 40.800 -0.087 0.000 1.195 272 D HN 0.282 nan 8.370 nan 0.000 0.437 273 I N 1.154 121.483 120.570 -0.401 0.000 2.465 273 I HA 0.168 4.338 4.170 0.001 0.000 0.291 273 I C -0.283 175.553 176.117 -0.469 0.000 1.014 273 I CA -0.538 60.371 61.300 -0.651 0.000 1.093 273 I CB 1.704 39.001 38.000 -1.171 0.000 1.267 273 I HN 0.065 nan 8.210 nan 0.000 0.431 274 S N 5.044 120.485 115.700 -0.431 0.000 2.605 274 S HA 0.549 5.020 4.470 0.001 0.000 0.308 274 S C -0.520 173.800 174.600 -0.466 0.000 1.113 274 S CA -0.620 57.377 58.200 -0.339 0.000 1.049 274 S CB 2.075 65.221 63.200 -0.089 0.000 1.001 274 S HN 0.271 nan 8.310 nan 0.000 0.480 275 V N 4.392 123.976 119.914 -0.550 0.000 2.384 275 V HA 0.480 4.600 4.120 0.001 0.000 0.287 275 V C -0.238 175.546 176.094 -0.518 0.000 1.020 275 V CA -0.505 61.450 62.300 -0.575 0.000 0.850 275 V CB 1.457 32.784 31.823 -0.827 0.000 0.987 275 V HN 0.920 nan 8.190 nan 0.000 0.436 276 M N 6.145 125.461 119.600 -0.473 0.000 2.149 276 M HA 0.585 5.066 4.480 0.001 0.000 0.342 276 M C -1.498 174.517 176.300 -0.475 0.000 1.068 276 M CA -0.489 54.459 55.300 -0.587 0.000 0.991 276 M CB 1.138 33.389 32.600 -0.581 0.000 1.596 276 M HN 0.526 nan 8.290 nan 0.000 0.439 277 L N 5.612 126.520 121.223 -0.524 0.000 2.295 277 L HA 0.483 4.824 4.340 0.001 0.000 0.285 277 L C 0.532 177.159 176.870 -0.406 0.000 1.035 277 L CA -0.412 54.137 54.840 -0.484 0.000 0.806 277 L CB 1.282 42.879 42.059 -0.771 0.000 1.214 277 L HN 0.999 nan 8.230 nan 0.000 0.426 278 N N 1.269 119.757 118.700 -0.353 0.000 1.241 278 N HA -0.447 4.294 4.740 0.001 0.000 0.135 278 N C 1.004 176.131 175.510 -0.637 0.000 0.723 278 N CA 1.395 54.024 53.050 -0.702 0.000 0.950 278 N CB -0.414 37.433 38.487 -1.066 0.000 1.215 278 N HN 0.745 nan 8.380 nan 0.000 0.520 279 R N 0.590 120.622 120.500 -0.780 0.000 1.373 279 R HA -0.216 4.124 4.340 0.001 0.000 0.053 279 R C -0.226 176.093 176.300 0.033 0.000 0.951 279 R CA 2.537 58.467 56.100 -0.284 0.000 1.972 279 R CB -0.853 29.304 30.300 -0.239 0.000 0.285 279 R HN 0.674 nan 8.270 nan 0.000 0.723 280 R N 0.226 120.813 120.500 0.145 0.000 2.483 280 R HA 0.708 5.049 4.340 0.001 0.000 0.303 280 R C -1.297 175.226 176.300 0.372 0.000 0.987 280 R CA 0.011 56.267 56.100 0.260 0.000 0.881 280 R CB 1.622 32.005 30.300 0.138 0.000 1.177 280 R HN 0.387 nan 8.270 nan 0.000 0.451 281 A N 4.604 127.605 122.820 0.302 0.000 2.293 281 A HA 0.353 4.674 4.320 0.001 0.000 0.302 281 A C 0.930 178.490 177.584 -0.040 0.000 1.119 281 A CA -0.710 51.386 52.037 0.098 0.000 0.823 281 A CB 0.500 19.374 19.000 -0.211 0.000 1.097 281 A HN 0.738 nan 8.150 nan 0.000 0.491 282 I N 0.323 120.773 120.570 -0.201 0.000 2.400 282 I HA -0.005 4.166 4.170 0.001 0.000 0.248 282 I C 0.663 176.664 176.117 -0.193 0.000 1.109 282 I CA 1.378 62.519 61.300 -0.266 0.000 1.425 282 I CB -1.433 36.246 38.000 -0.535 0.000 1.094 282 I HN 0.908 nan 8.210 nan 0.000 0.425 283 N N -1.159 117.420 118.700 -0.202 0.000 3.243 283 N HA 0.107 4.848 4.740 0.001 0.000 0.280 283 N C -0.118 175.293 175.510 -0.165 0.000 1.545 283 N CA -0.562 52.394 53.050 -0.156 0.000 0.854 283 N CB 0.198 38.603 38.487 -0.137 0.000 1.612 283 N HN -0.306 nan 8.380 nan 0.000 0.577 284 D N -0.333 119.985 120.400 -0.136 0.000 2.310 284 D HA -0.117 4.524 4.640 0.001 0.000 0.212 284 D C 0.966 177.189 176.300 -0.130 0.000 0.965 284 D CA 0.930 54.845 54.000 -0.141 0.000 0.879 284 D CB 0.140 40.878 40.800 -0.103 0.000 0.921 284 D HN 0.733 nan 8.370 nan 0.000 0.510 285 E N 0.385 120.521 120.200 -0.108 0.000 2.152 285 E HA -0.084 4.267 4.350 0.001 0.000 0.192 285 E C 0.189 176.754 176.600 -0.059 0.000 0.983 285 E CA 0.563 56.920 56.400 -0.071 0.000 0.818 285 E CB 0.227 29.892 29.700 -0.059 0.000 0.758 285 E HN 0.173 nan 8.360 nan 0.000 0.467 286 T N -0.737 113.758 114.554 -0.099 0.000 2.987 286 T HA 0.222 4.573 4.350 0.001 0.000 0.288 286 T C 0.660 175.308 174.700 -0.086 0.000 0.981 286 T CA -0.393 61.691 62.100 -0.027 0.000 1.031 286 T CB 1.315 70.141 68.868 -0.069 0.000 0.976 286 T HN -0.155 nan 8.240 nan 0.000 0.612 287 S N 2.458 118.126 115.700 -0.054 0.000 2.470 287 S HA 0.171 4.642 4.470 0.001 0.000 0.225 287 S C -0.323 174.044 174.600 -0.388 0.000 1.006 287 S CA 0.289 58.294 58.200 -0.325 0.000 0.934 287 S CB -0.243 62.744 63.200 -0.355 0.000 0.778 287 S HN 0.835 nan 8.310 nan 0.000 0.517 288 Y N -0.855 119.690 120.300 0.410 0.000 2.524 288 Y HA 0.528 5.079 4.550 0.001 0.000 0.347 288 Y C -0.553 175.665 175.900 0.530 0.000 1.005 288 Y CA -1.320 57.070 58.100 0.484 0.000 1.025 288 Y CB 1.320 39.971 38.460 0.318 0.000 1.275 288 Y HN -0.103 nan 8.280 nan 0.000 0.460 289 C N 3.362 122.974 119.300 0.519 0.000 2.535 289 C HA 0.703 5.164 4.460 0.001 0.000 0.319 289 C C -0.568 174.471 174.990 0.082 0.000 1.171 289 C CA -1.011 58.192 59.018 0.309 0.000 1.394 289 C CB 0.586 28.516 27.740 0.317 0.000 1.990 289 C HN 0.657 nan 8.230 nan 0.000 0.466 290 I N 2.843 123.426 120.570 0.021 0.000 2.439 290 I HA 0.432 4.602 4.170 0.001 0.000 0.283 290 I C -0.199 175.820 176.117 -0.164 0.000 1.023 290 I CA -0.338 60.921 61.300 -0.068 0.000 1.100 290 I CB 0.923 38.972 38.000 0.081 0.000 1.238 290 I HN 0.563 nan 8.210 nan 0.000 0.445 291 R N 7.008 127.378 120.500 -0.216 0.000 2.288 291 R HA 0.632 4.973 4.340 0.001 0.000 0.326 291 R C -0.908 175.245 176.300 -0.246 0.000 0.959 291 R CA -0.614 55.359 56.100 -0.212 0.000 0.834 291 R CB 1.844 32.037 30.300 -0.178 0.000 1.157 291 R HN 0.547 nan 8.270 nan 0.000 0.470 292 I N 2.546 122.984 120.570 -0.220 0.000 2.355 292 I HA 0.230 4.400 4.170 0.001 0.000 0.288 292 I C -0.136 175.739 176.117 -0.403 0.000 0.999 292 I CA -0.414 60.643 61.300 -0.404 0.000 1.163 292 I CB 2.032 39.776 38.000 -0.426 0.000 1.316 292 I HN 0.390 nan 8.210 nan 0.000 0.454 293 T N 5.360 119.630 114.554 -0.473 0.000 2.772 293 T HA 0.334 4.684 4.350 0.001 0.000 0.288 293 T C -0.566 173.832 174.700 -0.503 0.000 0.994 293 T CA -0.420 61.483 62.100 -0.329 0.000 0.951 293 T CB 0.662 69.408 68.868 -0.203 0.000 0.933 293 T HN 0.343 nan 8.240 nan 0.000 0.447 294 W N 3.163 124.143 121.300 -0.533 0.000 2.365 294 W HA 0.547 5.207 4.660 0.001 0.000 0.316 294 W C 0.558 176.700 176.519 -0.630 0.000 1.164 294 W CA -0.677 56.299 57.345 -0.615 0.000 1.204 294 W CB 1.290 30.200 29.460 -0.917 0.000 1.213 294 W HN 0.708 nan 8.180 nan 0.000 0.539 295 S N 2.379 118.004 115.700 -0.125 0.000 2.565 295 S HA 0.739 5.210 4.470 0.001 0.000 0.269 295 S C -1.599 173.064 174.600 0.106 0.000 1.153 295 S CA -0.936 57.162 58.200 -0.169 0.000 0.835 295 S CB 1.828 64.927 63.200 -0.168 0.000 1.122 295 S HN 0.524 nan 8.310 nan 0.000 0.462 296 W N 0.640 121.963 121.300 0.037 0.000 3.167 296 W HA 0.743 5.403 4.660 0.000 0.000 0.324 296 W C -1.489 175.073 176.519 0.072 0.000 1.230 296 W CA -0.718 56.664 57.345 0.061 0.000 1.184 296 W CB 1.083 30.667 29.460 0.206 0.000 1.414 296 W HN 0.845 nan 8.180 nan 0.000 0.551 297 N N 2.320 121.198 118.700 0.297 0.000 2.707 297 N HA 0.273 5.014 4.740 0.001 0.000 0.249 297 N C -1.114 174.514 175.510 0.197 0.000 1.299 297 N CA -0.134 53.029 53.050 0.188 0.000 0.769 297 N CB 0.930 39.459 38.487 0.070 0.000 1.236 297 N HN 0.639 nan 8.380 nan 0.000 0.524 298 T N -1.937 112.793 114.554 0.294 0.000 2.940 298 T HA 0.472 4.823 4.350 0.001 0.000 0.288 298 T C 1.384 176.191 174.700 0.179 0.000 1.045 298 T CA -0.543 61.691 62.100 0.224 0.000 1.018 298 T CB 1.498 70.549 68.868 0.306 0.000 1.151 298 T HN 0.151 nan 8.240 nan 0.000 0.529 299 G N -0.323 108.555 108.800 0.131 0.000 2.484 299 G HA2 0.179 4.140 3.960 0.001 0.000 0.218 299 G HA3 0.179 4.140 3.960 0.001 0.000 0.218 299 G C 0.016 174.979 174.900 0.104 0.000 1.130 299 G CA 0.283 45.441 45.100 0.098 0.000 0.784 299 G HN 0.799 nan 8.290 nan 0.000 0.543 300 D N -1.101 119.382 120.400 0.139 0.000 2.661 300 D HA 0.489 5.130 4.640 0.001 0.000 0.228 300 D C -0.514 175.863 176.300 0.129 0.000 1.210 300 D CA -0.429 53.638 54.000 0.111 0.000 0.826 300 D CB 1.992 42.841 40.800 0.081 0.000 1.542 300 D HN 0.114 nan 8.370 nan 0.000 0.447 301 A N 1.704 124.560 122.820 0.060 0.000 2.407 301 A HA 0.404 4.725 4.320 0.001 0.000 0.248 301 A C -1.346 176.115 177.584 -0.205 0.000 1.082 301 A CA -0.737 51.280 52.037 -0.034 0.000 0.785 301 A CB 0.164 19.167 19.000 0.006 0.000 1.020 301 A HN 0.357 nan 8.150 nan 0.000 0.489 302 P HA -0.019 nan 4.420 nan 0.000 0.223 302 P C 0.050 177.224 177.300 -0.210 0.000 1.151 302 P CA 1.243 64.003 63.100 -0.568 0.000 0.787 302 P CB 0.311 31.319 31.700 -1.154 0.000 0.788 303 E N -0.612 119.480 120.200 -0.181 0.000 2.392 303 E HA 0.399 4.750 4.350 0.001 0.000 0.269 303 E C -0.396 176.172 176.600 -0.053 0.000 0.924 303 E CA -0.988 55.367 56.400 -0.075 0.000 0.784 303 E CB 2.877 32.542 29.700 -0.058 0.000 1.292 303 E HN -0.190 nan 8.360 nan 0.000 0.447 304 V N -1.486 118.411 119.914 -0.028 0.000 3.093 304 V HA 0.287 4.408 4.120 0.001 0.000 0.320 304 V C 1.389 177.474 176.094 -0.015 0.000 1.093 304 V CA -0.634 61.653 62.300 -0.022 0.000 1.016 304 V CB 1.606 33.419 31.823 -0.016 0.000 1.096 304 V HN 0.771 nan 8.190 nan 0.000 0.452 305 Q N 0.614 120.405 119.800 -0.014 0.000 2.181 305 Q HA -0.179 4.162 4.340 0.001 0.000 0.205 305 Q C 1.922 177.919 176.000 -0.004 0.000 0.980 305 Q CA 2.605 58.403 55.803 -0.007 0.000 0.862 305 Q CB -0.228 28.506 28.738 -0.008 0.000 0.905 305 Q HN 1.121 nan 8.270 nan 0.000 0.429 306 T N -2.628 111.923 114.554 -0.005 0.000 2.995 306 T HA -0.033 4.318 4.350 0.001 0.000 0.269 306 T C 1.727 176.427 174.700 0.001 0.000 1.091 306 T CA 1.031 63.130 62.100 -0.002 0.000 1.128 306 T CB -0.044 68.823 68.868 -0.003 0.000 0.891 306 T HN 0.307 nan 8.240 nan 0.000 0.492 307 S N 0.523 116.224 115.700 0.001 0.000 2.512 307 S HA 0.614 5.085 4.470 0.001 0.000 0.216 307 S C 1.007 175.617 174.600 0.017 0.000 1.006 307 S CA -0.192 58.012 58.200 0.007 0.000 0.915 307 S CB -0.143 63.059 63.200 0.005 0.000 0.824 307 S HN 0.713 nan 8.310 nan 0.000 0.497 308 A N 2.021 124.847 122.820 0.011 0.000 2.440 308 A HA 0.584 4.905 4.320 0.001 0.000 0.251 308 A C 1.109 178.707 177.584 0.023 0.000 1.089 308 A CA 0.256 52.302 52.037 0.015 0.000 0.779 308 A CB 0.326 19.317 19.000 -0.014 0.000 1.022 308 A HN 0.580 nan 8.150 nan 0.000 0.492 309 T N -1.027 113.554 114.554 0.044 0.000 3.426 309 T HA 0.368 4.719 4.350 0.001 0.000 0.195 309 T C 0.384 175.112 174.700 0.046 0.000 0.963 309 T CA 0.700 62.826 62.100 0.042 0.000 1.154 309 T CB 0.088 68.985 68.868 0.048 0.000 1.377 309 T HN 0.554 nan 8.240 nan 0.000 0.342 310 T N 2.878 117.481 114.554 0.082 0.000 2.848 310 T HA 0.636 4.987 4.350 0.001 0.000 0.285 310 T C -1.401 173.380 174.700 0.135 0.000 0.995 310 T CA -0.548 61.606 62.100 0.089 0.000 0.970 310 T CB 1.857 70.781 68.868 0.095 0.000 0.976 310 T HN 0.433 nan 8.240 nan 0.000 0.441 311 L N 5.578 126.825 121.223 0.041 0.000 2.363 311 L HA 0.513 4.854 4.340 0.001 0.000 0.286 311 L C -0.906 176.064 176.870 0.168 0.000 1.106 311 L CA 0.030 54.854 54.840 -0.027 0.000 0.859 311 L CB -0.436 41.372 42.059 -0.419 0.000 1.223 311 L HN 0.429 nan 8.230 nan 0.000 0.446 312 V N 3.859 123.948 119.914 0.291 0.000 2.604 312 V HA 0.593 4.714 4.120 0.001 0.000 0.305 312 V C 0.265 176.553 176.094 0.323 0.000 1.043 312 V CA -0.453 62.013 62.300 0.277 0.000 0.888 312 V CB 2.083 34.040 31.823 0.223 0.000 0.995 312 V HN 0.820 nan 8.190 nan 0.000 0.429 313 T N 0.676 115.405 114.554 0.291 0.000 2.902 313 T HA 0.578 4.929 4.350 0.001 0.000 0.283 313 T C 0.169 175.027 174.700 0.264 0.000 1.009 313 T CA -0.458 61.830 62.100 0.313 0.000 1.051 313 T CB 1.527 70.575 68.868 0.300 0.000 0.999 313 T HN 0.841 nan 8.240 nan 0.000 0.474 314 S N 2.343 118.186 115.700 0.238 0.000 2.576 314 S HA 0.378 4.849 4.470 0.001 0.000 0.276 314 S C -2.669 171.998 174.600 0.110 0.000 1.339 314 S CA -1.149 57.120 58.200 0.115 0.000 1.039 314 S CB -0.386 62.935 63.200 0.202 0.000 0.902 314 S HN 0.610 nan 8.310 nan 0.000 0.516 315 P HA 0.170 nan 4.420 nan 0.000 0.264 315 P C -0.988 176.359 177.300 0.079 0.000 1.193 315 P CA 0.005 62.972 63.100 -0.222 0.000 0.763 315 P CB -0.023 31.316 31.700 -0.603 0.000 0.810 316 F N 3.743 123.705 119.950 0.020 0.000 2.427 316 F HA 0.428 4.956 4.527 0.002 0.000 0.346 316 F C -0.305 175.565 175.800 0.116 0.000 1.120 316 F CA -0.235 57.834 58.000 0.114 0.000 1.033 316 F CB 1.002 40.098 39.000 0.160 0.000 1.126 316 F HN 0.079 nan 8.300 nan 0.000 0.462 317 T N 8.173 122.416 114.554 -0.519 0.000 2.779 317 T HA 0.559 4.910 4.350 0.001 0.000 0.280 317 T C -0.841 173.384 174.700 -0.792 0.000 0.987 317 T CA -0.202 61.600 62.100 -0.497 0.000 0.966 317 T CB 0.393 69.152 68.868 -0.183 0.000 0.933 317 T HN 0.458 nan 8.240 nan 0.000 0.442 318 F N 0.842 120.307 119.950 -0.808 0.000 2.640 318 F HA 0.870 5.398 4.527 0.002 0.000 0.324 318 F C -1.650 173.808 175.800 -0.569 0.000 1.077 318 F CA -1.721 55.959 58.000 -0.534 0.000 0.965 318 F CB 1.290 40.133 39.000 -0.262 0.000 1.351 318 F HN 0.395 nan 8.300 nan 0.000 0.487 319 Y N 0.362 120.711 120.300 0.082 0.000 2.512 319 Y HA 0.619 5.170 4.550 0.001 0.000 0.348 319 Y C -1.078 174.923 175.900 0.168 0.000 0.990 319 Y CA -1.192 56.878 58.100 -0.050 0.000 1.033 319 Y CB 2.118 40.557 38.460 -0.034 0.000 1.259 319 Y HN 0.702 nan 8.280 nan 0.000 0.461 320 Y N -0.974 119.447 120.300 0.202 0.000 2.597 320 Y HA 0.708 5.259 4.550 0.001 0.000 0.340 320 Y C -1.312 174.736 175.900 0.247 0.000 1.097 320 Y CA -2.114 56.131 58.100 0.242 0.000 1.037 320 Y CB 0.777 39.279 38.460 0.071 0.000 1.305 320 Y HN 0.478 nan 8.280 nan 0.000 0.463 321 I N 4.543 125.456 120.570 0.572 0.000 2.533 321 I HA 0.209 4.380 4.170 0.001 0.000 0.284 321 I C 0.436 176.796 176.117 0.405 0.000 1.109 321 I CA -0.151 61.343 61.300 0.323 0.000 1.412 321 I CB 0.490 38.583 38.000 0.154 0.000 1.396 321 I HN 0.716 nan 8.210 nan 0.000 0.543 322 R N 4.819 125.436 120.500 0.196 0.000 2.457 322 R HA 0.422 4.762 4.340 0.001 0.000 0.284 322 R C -0.354 176.012 176.300 0.108 0.000 1.024 322 R CA -0.799 55.406 56.100 0.174 0.000 1.025 322 R CB 1.171 31.465 30.300 -0.009 0.000 1.063 322 R HN 0.445 nan 8.270 nan 0.000 0.493 323 E N 1.354 121.613 120.200 0.098 0.000 2.404 323 E HA -0.007 4.344 4.350 0.001 0.000 0.261 323 E C -0.745 175.862 176.600 0.011 0.000 1.074 323 E CA 0.109 56.551 56.400 0.069 0.000 0.917 323 E CB 0.693 30.419 29.700 0.043 0.000 0.965 323 E HN 0.467 nan 8.360 nan 0.000 0.433 324 D N 2.620 123.036 120.400 0.027 0.000 2.312 324 D HA 0.103 4.744 4.640 0.001 0.000 0.248 324 D C -0.252 176.056 176.300 0.013 0.000 1.086 324 D CA -0.314 53.687 54.000 0.003 0.000 0.948 324 D CB 0.729 41.536 40.800 0.011 0.000 1.162 324 D HN 0.467 nan 8.370 nan 0.000 0.446 325 D N 0.000 120.399 120.400 -0.001 0.000 6.856 325 D HA 0.000 4.641 4.640 0.001 0.000 0.175 325 D CA 0.000 54.010 54.000 0.017 0.000 0.868 325 D CB 0.000 40.806 40.800 0.009 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683