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 1jst_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.815 176.094 -0.465 0.000 1.182 175 V CA 0.000 61.878 62.300 -0.703 0.000 1.235 175 V CB 0.000 31.511 31.823 -0.519 0.000 1.184 176 P HA -0.241 nan 4.420 nan 0.000 0.222 176 P C 0.202 177.380 177.300 -0.204 0.000 1.152 176 P CA 2.674 65.651 63.100 -0.205 0.000 0.838 176 P CB 0.092 31.694 31.700 -0.164 0.000 0.771 177 D N -2.390 117.829 120.400 -0.300 0.000 3.239 177 D HA 0.017 4.657 4.640 0.000 0.000 0.265 177 D C 1.855 178.026 176.300 -0.215 0.000 1.442 177 D CA 0.052 53.839 54.000 -0.355 0.000 1.178 177 D CB -0.884 39.515 40.800 -0.668 0.000 1.198 177 D HN 0.025 nan 8.370 nan 0.000 0.366 178 Y N 0.933 121.280 120.300 0.079 0.000 2.274 178 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 178 Y C 2.164 178.181 175.900 0.194 0.000 1.145 178 Y CA 0.868 59.039 58.100 0.118 0.000 1.203 178 Y CB -1.065 37.456 38.460 0.103 0.000 0.984 178 Y HN 0.147 nan 8.280 nan 0.000 0.533 179 H N 0.650 119.808 119.070 0.147 0.000 2.362 179 H HA -0.176 4.380 4.556 -0.000 0.000 0.294 179 H C 2.066 177.482 175.328 0.146 0.000 1.113 179 H CA 1.865 57.992 56.048 0.132 0.000 1.253 179 H CB -0.152 29.664 29.762 0.091 0.000 1.363 179 H HN 0.556 nan 8.280 nan 0.000 0.494 180 E N 0.205 120.549 120.200 0.240 0.000 2.033 180 E HA -0.106 4.244 4.350 0.000 0.000 0.189 180 E C 1.575 178.307 176.600 0.219 0.000 0.979 180 E CA 1.178 57.691 56.400 0.188 0.000 0.802 180 E CB -0.512 29.256 29.700 0.113 0.000 0.763 180 E HN 0.469 nan 8.360 nan 0.000 0.449 181 D N 1.966 122.488 120.400 0.203 0.000 2.154 181 D HA -0.187 4.453 4.640 0.000 0.000 0.190 181 D C 2.166 178.600 176.300 0.222 0.000 1.003 181 D CA 1.942 56.063 54.000 0.201 0.000 0.849 181 D CB -0.310 40.621 40.800 0.218 0.000 0.942 181 D HN 0.180 nan 8.370 nan 0.000 0.446 182 I N -0.171 120.527 120.570 0.213 0.000 2.099 182 I HA -0.318 3.852 4.170 0.000 0.000 0.239 182 I C 2.381 178.600 176.117 0.171 0.000 1.066 182 I CA 1.560 62.964 61.300 0.174 0.000 1.324 182 I CB -0.445 37.615 38.000 0.100 0.000 1.037 182 I HN 0.147 nan 8.210 nan 0.000 0.401 183 H N 0.809 119.928 119.070 0.083 0.000 2.265 183 H HA -0.214 4.342 4.556 -0.000 0.000 0.295 183 H C 2.296 177.731 175.328 0.178 0.000 1.084 183 H CA 2.769 58.880 56.048 0.106 0.000 1.261 183 H CB -0.285 29.566 29.762 0.148 0.000 1.360 183 H HN 0.139 nan 8.280 nan 0.000 0.487 184 T N -0.154 114.612 114.554 0.353 0.000 2.665 184 T HA -0.276 4.074 4.350 0.000 0.000 0.268 184 T C 1.599 176.416 174.700 0.195 0.000 1.035 184 T CA 1.732 63.993 62.100 0.270 0.000 1.151 184 T CB -0.766 68.247 68.868 0.242 0.000 0.862 184 T HN 0.439 nan 8.240 nan 0.000 0.438 185 Y N 1.622 121.968 120.300 0.077 0.000 2.145 185 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 185 Y C 2.048 177.966 175.900 0.030 0.000 1.145 185 Y CA 1.024 59.151 58.100 0.046 0.000 1.148 185 Y CB -0.660 37.818 38.460 0.030 0.000 0.981 185 Y HN 0.163 nan 8.280 nan 0.000 0.507 186 L N -0.466 120.693 121.223 -0.107 0.000 2.017 186 L HA -0.253 4.087 4.340 0.000 0.000 0.208 186 L C 2.707 179.585 176.870 0.014 0.000 1.073 186 L CA 1.345 56.069 54.840 -0.194 0.000 0.745 186 L CB -0.594 41.232 42.059 -0.388 0.000 0.894 186 L HN 0.075 nan 8.230 nan 0.000 0.432 187 R N 0.200 120.771 120.500 0.120 0.000 2.139 187 R HA -0.227 4.113 4.340 0.000 0.000 0.243 187 R C 2.065 178.381 176.300 0.027 0.000 1.145 187 R CA 1.641 57.809 56.100 0.112 0.000 0.976 187 R CB -0.495 29.833 30.300 0.045 0.000 0.866 187 R HN 0.560 nan 8.270 nan 0.000 0.449 188 E N -0.199 119.982 120.200 -0.032 0.000 2.046 188 E HA -0.142 4.208 4.350 0.000 0.000 0.190 188 E C 1.685 178.217 176.600 -0.114 0.000 0.982 188 E CA 0.842 57.208 56.400 -0.057 0.000 0.800 188 E CB 0.098 29.769 29.700 -0.047 0.000 0.756 188 E HN 0.037 nan 8.360 nan 0.000 0.449 189 M N 1.502 120.952 119.600 -0.250 0.000 2.175 189 M HA -0.135 4.345 4.480 0.000 0.000 0.264 189 M C 2.174 178.423 176.300 -0.085 0.000 1.063 189 M CA 1.735 56.902 55.300 -0.221 0.000 1.119 189 M CB -1.266 31.108 32.600 -0.376 0.000 1.377 189 M HN 0.299 nan 8.290 nan 0.000 0.415 190 E N 0.161 120.346 120.200 -0.025 0.000 2.171 190 E HA -0.154 4.196 4.350 0.000 0.000 0.197 190 E C 1.740 178.350 176.600 0.016 0.000 0.997 190 E CA 1.718 58.139 56.400 0.036 0.000 0.810 190 E CB -0.649 29.118 29.700 0.112 0.000 0.738 190 E HN 0.319 nan 8.360 nan 0.000 0.467 191 V N 1.263 121.178 119.914 0.002 0.000 2.591 191 V HA -0.152 3.968 4.120 0.000 0.000 0.249 191 V C 2.114 178.205 176.094 -0.005 0.000 1.053 191 V CA 1.899 64.200 62.300 0.002 0.000 1.068 191 V CB -0.362 31.464 31.823 0.005 0.000 0.689 191 V HN 0.249 nan 8.190 nan 0.000 0.462 192 K N -1.054 119.336 120.400 -0.016 0.000 2.305 192 K HA -0.019 4.301 4.320 0.000 0.000 0.199 192 K C 1.802 178.395 176.600 -0.012 0.000 1.047 192 K CA 1.009 57.286 56.287 -0.016 0.000 0.976 192 K CB -0.241 32.245 32.500 -0.023 0.000 0.765 192 K HN 0.372 nan 8.250 nan 0.000 0.474 193 C N 2.788 122.082 119.300 -0.010 0.000 2.613 193 C HA 0.076 4.536 4.460 0.000 0.000 0.273 193 C C 0.427 175.423 174.990 0.009 0.000 1.304 193 C CA -0.602 58.416 59.018 -0.000 0.000 1.702 193 C CB -1.364 26.378 27.740 0.004 0.000 1.792 193 C HN 0.309 nan 8.230 nan 0.000 0.588 194 K N 2.288 122.693 120.400 0.008 0.000 2.270 194 K HA 0.463 4.783 4.320 0.000 0.000 0.276 194 K C -2.536 174.068 176.600 0.007 0.000 1.023 194 K CA -0.580 55.716 56.287 0.015 0.000 0.955 194 K CB 0.218 32.725 32.500 0.013 0.000 0.975 194 K HN 0.127 nan 8.250 nan 0.000 0.471 195 P HA 0.214 nan 4.420 nan 0.000 0.285 195 P C -1.314 176.020 177.300 0.057 0.000 1.269 195 P CA -0.917 62.184 63.100 0.003 0.000 0.844 195 P CB 0.865 32.564 31.700 -0.002 0.000 1.094 196 K N 0.557 120.996 120.400 0.065 0.000 2.453 196 K HA 0.055 4.375 4.320 0.000 0.000 0.280 196 K C 1.223 177.942 176.600 0.198 0.000 1.045 196 K CA 0.222 56.574 56.287 0.109 0.000 1.059 196 K CB -0.760 31.809 32.500 0.114 0.000 0.901 196 K HN 0.099 nan 8.250 nan 0.000 0.475 197 V N 1.698 121.665 119.914 0.089 0.000 2.720 197 V HA -0.157 3.963 4.120 0.000 0.000 0.256 197 V C 1.527 177.616 176.094 -0.008 0.000 1.082 197 V CA 2.244 64.570 62.300 0.044 0.000 1.101 197 V CB -0.451 31.354 31.823 -0.031 0.000 0.693 197 V HN 0.948 nan 8.190 nan 0.000 0.479 198 G N -1.372 107.427 108.800 -0.001 0.000 3.651 198 G HA2 0.078 4.038 3.960 0.000 0.000 0.279 198 G HA3 0.078 4.038 3.960 0.000 0.000 0.279 198 G C 0.921 175.775 174.900 -0.077 0.000 1.024 198 G CA 0.258 45.313 45.100 -0.076 0.000 0.813 198 G HN 0.597 nan 8.290 nan 0.000 0.518 199 Y N -0.503 119.788 120.300 -0.016 0.000 2.219 199 Y HA -0.233 4.317 4.550 0.000 0.000 0.283 199 Y C 2.210 178.106 175.900 -0.007 0.000 1.191 199 Y CA 1.610 59.702 58.100 -0.013 0.000 1.199 199 Y CB -0.353 38.101 38.460 -0.011 0.000 0.972 199 Y HN 0.212 nan 8.280 nan 0.000 0.527 200 M N 0.939 120.213 119.600 -0.543 0.000 2.296 200 M HA -0.065 4.415 4.480 0.000 0.000 0.265 200 M C 2.031 178.257 176.300 -0.125 0.000 1.064 200 M CA 1.649 56.741 55.300 -0.346 0.000 1.109 200 M CB -0.354 31.970 32.600 -0.460 0.000 1.396 200 M HN 0.228 nan 8.290 nan 0.000 0.430 201 K N 0.229 120.564 120.400 -0.109 0.000 2.211 201 K HA -0.067 4.253 4.320 0.000 0.000 0.203 201 K C 1.288 177.876 176.600 -0.020 0.000 1.050 201 K CA 1.489 57.742 56.287 -0.057 0.000 0.945 201 K CB -0.055 32.412 32.500 -0.054 0.000 0.732 201 K HN 0.387 nan 8.250 nan 0.000 0.451 202 K N -0.045 120.358 120.400 0.004 0.000 2.404 202 K HA 0.087 4.407 4.320 0.000 0.000 0.194 202 K C -0.036 176.588 176.600 0.039 0.000 1.023 202 K CA 0.018 56.320 56.287 0.024 0.000 1.094 202 K CB 0.463 32.986 32.500 0.039 0.000 0.841 202 K HN 0.021 nan 8.250 nan 0.000 0.523 203 Q N 1.655 121.485 119.800 0.050 0.000 2.349 203 Q HA 0.096 4.436 4.340 0.000 0.000 0.254 203 Q C -1.744 174.277 176.000 0.035 0.000 0.980 203 Q CA -1.694 54.148 55.803 0.065 0.000 0.924 203 Q CB 1.335 30.135 28.738 0.104 0.000 1.209 203 Q HN 0.069 nan 8.270 nan 0.000 0.445 204 P HA -0.103 nan 4.420 nan 0.000 0.221 204 P C 0.341 177.653 177.300 0.020 0.000 1.150 204 P CA 1.044 64.156 63.100 0.019 0.000 0.800 204 P CB 0.672 32.382 31.700 0.017 0.000 0.787 205 D N -0.575 119.843 120.400 0.030 0.000 2.479 205 D HA 0.118 4.758 4.640 0.000 0.000 0.221 205 D C 0.897 177.217 176.300 0.033 0.000 1.104 205 D CA -0.178 53.839 54.000 0.028 0.000 0.849 205 D CB 0.275 41.093 40.800 0.031 0.000 1.072 205 D HN 0.203 nan 8.370 nan 0.000 0.502 206 I N -1.153 119.442 120.570 0.043 0.000 2.750 206 I HA 0.713 4.883 4.170 0.000 0.000 0.308 206 I C -0.332 175.802 176.117 0.029 0.000 1.016 206 I CA -0.619 60.709 61.300 0.048 0.000 1.098 206 I CB 2.209 40.256 38.000 0.078 0.000 1.279 206 I HN -0.124 nan 8.210 nan 0.000 0.454 207 T N -0.734 113.834 114.554 0.023 0.000 2.812 207 T HA 0.366 4.716 4.350 0.000 0.000 0.294 207 T C 0.378 175.077 174.700 -0.001 0.000 1.159 207 T CA -0.870 61.227 62.100 -0.005 0.000 1.008 207 T CB 1.324 70.188 68.868 -0.006 0.000 1.289 207 T HN 0.625 nan 8.240 nan 0.000 0.514 208 N N 0.641 119.325 118.700 -0.027 0.000 2.348 208 N HA -0.102 4.638 4.740 0.000 0.000 0.185 208 N C 1.889 177.419 175.510 0.033 0.000 1.019 208 N CA 1.388 54.432 53.050 -0.010 0.000 0.880 208 N CB -0.424 38.046 38.487 -0.029 0.000 0.965 208 N HN 0.640 nan 8.380 nan 0.000 0.437 209 S N 0.688 116.406 115.700 0.030 0.000 2.357 209 S HA 0.029 4.499 4.470 0.000 0.000 0.221 209 S C 1.926 176.561 174.600 0.059 0.000 1.031 209 S CA 0.592 58.822 58.200 0.049 0.000 0.982 209 S CB 0.011 63.229 63.200 0.031 0.000 0.853 209 S HN 0.179 nan 8.310 nan 0.000 0.458 210 M N 0.732 120.360 119.600 0.047 0.000 2.175 210 M HA -0.041 4.439 4.480 0.000 0.000 0.264 210 M C 2.499 178.841 176.300 0.071 0.000 1.063 210 M CA 1.317 56.647 55.300 0.051 0.000 1.119 210 M CB -0.417 32.209 32.600 0.043 0.000 1.377 210 M HN 0.326 nan 8.290 nan 0.000 0.415 211 R N 0.792 121.337 120.500 0.076 0.000 2.081 211 R HA -0.120 4.220 4.340 0.000 0.000 0.235 211 R C 2.179 178.535 176.300 0.095 0.000 1.131 211 R CA 1.594 57.751 56.100 0.096 0.000 0.960 211 R CB -0.199 30.159 30.300 0.096 0.000 0.856 211 R HN 0.351 nan 8.270 nan 0.000 0.436 212 A N 1.168 124.041 122.820 0.089 0.000 1.877 212 A HA -0.126 4.194 4.320 0.000 0.000 0.216 212 A C 2.153 179.789 177.584 0.087 0.000 1.186 212 A CA 1.336 53.426 52.037 0.089 0.000 0.620 212 A CB -0.490 18.592 19.000 0.137 0.000 0.822 212 A HN 0.343 nan 8.150 nan 0.000 0.443 213 I N -0.807 119.819 120.570 0.094 0.000 2.163 213 I HA -0.272 3.898 4.170 0.000 0.000 0.243 213 I C 2.485 178.687 176.117 0.142 0.000 1.085 213 I CA 1.542 62.900 61.300 0.097 0.000 1.347 213 I CB -0.341 37.699 38.000 0.067 0.000 1.044 213 I HN 0.419 nan 8.210 nan 0.000 0.408 214 L N 0.450 121.758 121.223 0.143 0.000 2.012 214 L HA -0.175 4.165 4.340 0.000 0.000 0.210 214 L C 2.389 179.413 176.870 0.257 0.000 1.073 214 L CA 1.793 56.767 54.840 0.222 0.000 0.748 214 L CB -0.385 41.779 42.059 0.176 0.000 0.891 214 L HN -0.022 nan 8.230 nan 0.000 0.431 215 V N -0.409 119.590 119.914 0.142 0.000 2.427 215 V HA -0.282 3.838 4.120 0.000 0.000 0.248 215 V C 2.240 178.366 176.094 0.053 0.000 1.051 215 V CA 1.934 64.278 62.300 0.072 0.000 1.048 215 V CB -0.765 31.067 31.823 0.014 0.000 0.666 215 V HN 0.525 nan 8.190 nan 0.000 0.456 216 D N -1.158 119.284 120.400 0.071 0.000 2.117 216 D HA -0.245 4.395 4.640 0.000 0.000 0.197 216 D C 1.832 178.200 176.300 0.113 0.000 0.987 216 D CA 1.460 55.492 54.000 0.052 0.000 0.829 216 D CB -0.194 40.633 40.800 0.046 0.000 0.961 216 D HN 0.550 nan 8.370 nan 0.000 0.460 217 W N 1.189 122.493 121.300 0.008 0.000 2.335 217 W HA -0.155 4.505 4.660 -0.000 0.000 0.311 217 W C 1.690 178.229 176.519 0.034 0.000 1.213 217 W CA 1.342 58.699 57.345 0.021 0.000 1.274 217 W CB -0.589 28.890 29.460 0.032 0.000 1.148 217 W HN 0.002 nan 8.180 nan 0.000 0.498 218 L N 0.142 121.286 121.223 -0.133 0.000 2.081 218 L HA -0.283 4.057 4.340 0.000 0.000 0.212 218 L C 2.284 178.997 176.870 -0.261 0.000 1.080 218 L CA 1.620 56.245 54.840 -0.359 0.000 0.754 218 L CB -1.530 40.453 42.059 -0.126 0.000 0.893 218 L HN -0.074 nan 8.230 nan 0.000 0.433 219 V N 0.044 119.876 119.914 -0.137 0.000 2.287 219 V HA -0.322 3.798 4.120 0.000 0.000 0.248 219 V C 2.543 178.574 176.094 -0.105 0.000 1.053 219 V CA 2.151 64.397 62.300 -0.089 0.000 1.027 219 V CB -0.565 31.233 31.823 -0.042 0.000 0.646 219 V HN 0.543 nan 8.190 nan 0.000 0.447 220 E N 0.098 120.221 120.200 -0.130 0.000 2.077 220 E HA -0.202 4.148 4.350 0.000 0.000 0.193 220 E C 2.204 178.680 176.600 -0.207 0.000 0.989 220 E CA 1.791 58.115 56.400 -0.126 0.000 0.800 220 E CB -0.033 29.628 29.700 -0.064 0.000 0.746 220 E HN 0.439 nan 8.360 nan 0.000 0.452 221 V N 0.758 120.454 119.914 -0.364 0.000 2.295 221 V HA -0.211 3.909 4.120 0.000 0.000 0.246 221 V C 2.480 178.505 176.094 -0.114 0.000 1.049 221 V CA 1.967 64.076 62.300 -0.317 0.000 1.024 221 V CB -1.006 30.488 31.823 -0.549 0.000 0.648 221 V HN 0.509 nan 8.190 nan 0.000 0.447 222 G N -0.784 107.961 108.800 -0.091 0.000 2.422 222 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 222 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 222 G C 1.457 176.349 174.900 -0.014 0.000 1.146 222 G CA 0.811 45.910 45.100 -0.002 0.000 0.769 222 G HN 0.563 nan 8.290 nan 0.000 0.547 223 E N 0.088 120.255 120.200 -0.055 0.000 2.038 223 E HA -0.166 4.184 4.350 0.000 0.000 0.195 223 E C 2.371 178.908 176.600 -0.106 0.000 1.000 223 E CA 1.213 57.582 56.400 -0.052 0.000 0.803 223 E CB -0.098 29.569 29.700 -0.055 0.000 0.750 223 E HN 0.372 nan 8.360 nan 0.000 0.448 224 E N 0.544 120.624 120.200 -0.200 0.000 2.033 224 E HA -0.197 4.153 4.350 0.000 0.000 0.199 224 E C 1.302 177.610 176.600 -0.486 0.000 1.011 224 E CA 1.539 57.702 56.400 -0.395 0.000 0.815 224 E CB -0.291 29.056 29.700 -0.588 0.000 0.755 224 E HN 0.324 nan 8.360 nan 0.000 0.451 225 Y N 0.608 120.864 120.300 -0.074 0.000 2.461 225 Y HA 0.253 4.803 4.550 0.000 0.000 0.277 225 Y C 0.237 176.121 175.900 -0.028 0.000 1.182 225 Y CA 0.149 58.209 58.100 -0.067 0.000 1.276 225 Y CB 0.317 38.700 38.460 -0.128 0.000 1.087 225 Y HN -0.101 nan 8.280 nan 0.000 0.519 226 K N -0.076 120.352 120.400 0.048 0.000 3.071 226 K HA -0.215 4.105 4.320 0.000 0.000 0.265 226 K C -0.371 176.281 176.600 0.087 0.000 1.060 226 K CA 0.400 56.718 56.287 0.052 0.000 0.767 226 K CB -2.248 30.276 32.500 0.039 0.000 1.241 226 K HN 0.453 nan 8.250 nan 0.000 0.486 227 L N 1.119 122.406 121.223 0.105 0.000 2.467 227 L HA 0.038 4.378 4.340 0.000 0.000 0.270 227 L C 1.440 178.371 176.870 0.102 0.000 1.205 227 L CA -0.166 54.742 54.840 0.113 0.000 0.828 227 L CB 0.202 42.336 42.059 0.125 0.000 1.101 227 L HN 0.051 nan 8.230 nan 0.000 0.479 228 Q N 1.303 121.164 119.800 0.102 0.000 2.395 228 Q HA -0.023 4.317 4.340 0.000 0.000 0.271 228 Q C 0.629 176.703 176.000 0.123 0.000 1.026 228 Q CA 0.165 56.031 55.803 0.106 0.000 0.900 228 Q CB 0.391 29.182 28.738 0.089 0.000 1.266 228 Q HN 0.450 nan 8.270 nan 0.000 0.430 229 N N 1.388 120.180 118.700 0.153 0.000 2.205 229 N HA -0.209 4.531 4.740 0.000 0.000 0.186 229 N C 1.284 176.938 175.510 0.241 0.000 1.015 229 N CA 1.180 54.349 53.050 0.198 0.000 0.862 229 N CB 0.111 38.743 38.487 0.242 0.000 0.986 229 N HN 0.528 nan 8.380 nan 0.000 0.429 230 E N -0.106 120.184 120.200 0.150 0.000 2.153 230 E HA -0.097 4.253 4.350 0.000 0.000 0.194 230 E C 1.440 178.108 176.600 0.114 0.000 0.988 230 E CA 1.438 57.901 56.400 0.104 0.000 0.811 230 E CB -0.486 29.244 29.700 0.050 0.000 0.746 230 E HN 0.259 nan 8.360 nan 0.000 0.466 231 T N 1.211 115.825 114.554 0.101 0.000 2.821 231 T HA -0.071 4.279 4.350 0.000 0.000 0.267 231 T C 1.725 176.431 174.700 0.010 0.000 1.046 231 T CA 0.957 63.097 62.100 0.066 0.000 1.139 231 T CB -0.234 68.691 68.868 0.093 0.000 0.871 231 T HN 0.166 nan 8.240 nan 0.000 0.454 232 L N 0.172 121.414 121.223 0.032 0.000 2.017 232 L HA -0.160 4.180 4.340 0.000 0.000 0.208 232 L C 2.458 179.255 176.870 -0.121 0.000 1.073 232 L CA 1.948 56.756 54.840 -0.053 0.000 0.745 232 L CB -0.428 41.592 42.059 -0.065 0.000 0.894 232 L HN 0.344 nan 8.230 nan 0.000 0.432 233 H N -0.336 118.684 119.070 -0.084 0.000 2.352 233 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 233 H C 2.255 177.464 175.328 -0.198 0.000 1.097 233 H CA 2.005 57.989 56.048 -0.108 0.000 1.311 233 H CB -0.159 29.557 29.762 -0.076 0.000 1.377 233 H HN 0.263 nan 8.280 nan 0.000 0.504 234 L N -0.403 120.726 121.223 -0.156 0.000 2.017 234 L HA -0.184 4.156 4.340 0.000 0.000 0.208 234 L C 2.802 179.154 176.870 -0.864 0.000 1.073 234 L CA 0.899 55.415 54.840 -0.540 0.000 0.745 234 L CB -0.690 41.077 42.059 -0.487 0.000 0.894 234 L HN 0.353 nan 8.230 nan 0.000 0.432 235 A N 0.175 122.696 122.820 -0.499 0.000 1.869 235 A HA -0.214 4.106 4.320 0.000 0.000 0.218 235 A C 2.312 179.755 177.584 -0.235 0.000 1.203 235 A CA 2.395 54.231 52.037 -0.335 0.000 0.638 235 A CB -1.101 17.809 19.000 -0.150 0.000 0.831 235 A HN 0.212 nan 8.150 nan 0.000 0.450 236 V N 1.515 121.324 119.914 -0.176 0.000 2.392 236 V HA -0.293 3.827 4.120 0.000 0.000 0.249 236 V C 2.526 178.578 176.094 -0.069 0.000 1.059 236 V CA 2.103 64.349 62.300 -0.091 0.000 1.051 236 V CB -1.200 30.571 31.823 -0.087 0.000 0.658 236 V HN 0.788 nan 8.190 nan 0.000 0.455 237 N N 0.500 119.118 118.700 -0.136 0.000 2.007 237 N HA -0.257 4.484 4.740 0.000 0.000 0.197 237 N C 1.972 177.502 175.510 0.033 0.000 1.050 237 N CA 2.345 55.354 53.050 -0.068 0.000 0.856 237 N CB -0.358 38.051 38.487 -0.130 0.000 1.050 237 N HN 0.466 nan 8.380 nan 0.000 0.423 238 Y N 1.284 121.555 120.300 -0.049 0.000 2.241 238 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 238 Y C 2.548 178.434 175.900 -0.023 0.000 1.166 238 Y CA 0.309 58.374 58.100 -0.058 0.000 1.203 238 Y CB -0.846 37.556 38.460 -0.097 0.000 0.977 238 Y HN 0.145 nan 8.280 nan 0.000 0.529 239 I N -0.255 120.380 120.570 0.109 0.000 2.252 239 I HA -0.251 3.919 4.170 0.000 0.000 0.245 239 I C 1.897 178.049 176.117 0.059 0.000 1.102 239 I CA 1.413 62.762 61.300 0.081 0.000 1.385 239 I CB -0.294 37.740 38.000 0.056 0.000 1.064 239 I HN 0.085 nan 8.210 nan 0.000 0.414 240 D N 0.742 121.155 120.400 0.021 0.000 2.178 240 D HA -0.123 4.517 4.640 0.000 0.000 0.202 240 D C 2.331 178.465 176.300 -0.276 0.000 0.974 240 D CA 1.076 55.011 54.000 -0.109 0.000 0.841 240 D CB -0.121 40.708 40.800 0.048 0.000 0.953 240 D HN 0.298 nan 8.370 nan 0.000 0.478 241 R N -0.484 119.963 120.500 -0.089 0.000 2.090 241 R HA -0.037 4.303 4.340 0.000 0.000 0.228 241 R C 2.202 178.440 176.300 -0.104 0.000 1.110 241 R CA 0.515 56.558 56.100 -0.095 0.000 0.973 241 R CB -0.353 29.942 30.300 -0.008 0.000 0.869 241 R HN 0.136 nan 8.270 nan 0.000 0.440 242 F N 1.411 121.268 119.950 -0.153 0.000 2.051 242 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 242 F C 1.789 177.482 175.800 -0.179 0.000 1.122 242 F CA 1.486 59.402 58.000 -0.140 0.000 1.201 242 F CB -0.152 38.790 39.000 -0.096 0.000 0.978 242 F HN -0.121 nan 8.300 nan 0.000 0.472 243 L N -0.603 120.613 121.223 -0.013 0.000 2.353 243 L HA -0.181 4.159 4.340 0.000 0.000 0.220 243 L C 2.253 178.877 176.870 -0.410 0.000 1.133 243 L CA 0.891 55.652 54.840 -0.133 0.000 0.798 243 L CB -0.746 41.329 42.059 0.027 0.000 0.922 243 L HN 0.108 nan 8.230 nan 0.000 0.445 244 S N -1.035 114.293 115.700 -0.620 0.000 2.461 244 S HA -0.061 4.409 4.470 0.000 0.000 0.228 244 S C 1.967 176.427 174.600 -0.233 0.000 1.005 244 S CA 1.169 59.080 58.200 -0.482 0.000 0.942 244 S CB 0.150 63.102 63.200 -0.412 0.000 0.776 244 S HN 0.457 nan 8.310 nan 0.000 0.514 245 S N 0.042 115.570 115.700 -0.287 0.000 2.564 245 S HA 0.362 4.832 4.470 0.000 0.000 0.231 245 S C 0.362 174.777 174.600 -0.308 0.000 1.067 245 S CA 0.018 58.059 58.200 -0.265 0.000 0.908 245 S CB 0.289 63.313 63.200 -0.294 0.000 0.809 245 S HN 0.255 nan 8.310 nan 0.000 0.491 246 M N 2.005 121.337 119.600 -0.446 0.000 2.294 246 M HA 0.425 4.905 4.480 0.000 0.000 0.335 246 M C -0.278 175.927 176.300 -0.158 0.000 1.079 246 M CA -0.232 54.827 55.300 -0.402 0.000 0.982 246 M CB 1.385 33.470 32.600 -0.859 0.000 1.651 246 M HN 0.029 nan 8.290 nan 0.000 0.437 247 S N 2.668 118.323 115.700 -0.075 0.000 2.510 247 S HA 0.492 4.962 4.470 0.000 0.000 0.279 247 S C -0.528 174.097 174.600 0.042 0.000 1.284 247 S CA -0.425 57.774 58.200 -0.001 0.000 1.059 247 S CB 0.135 63.333 63.200 -0.003 0.000 0.901 247 S HN 0.497 nan 8.310 nan 0.000 0.491 248 V N 6.449 126.411 119.914 0.080 0.000 2.789 248 V HA 0.462 4.582 4.120 0.000 0.000 0.311 248 V C -0.346 175.796 176.094 0.080 0.000 1.073 248 V CA -0.908 61.454 62.300 0.103 0.000 0.921 248 V CB 1.953 33.871 31.823 0.159 0.000 1.009 248 V HN 0.788 nan 8.190 nan 0.000 0.426 249 L N 4.114 125.379 121.223 0.069 0.000 2.312 249 L HA 0.473 4.813 4.340 0.000 0.000 0.281 249 L C 1.905 178.810 176.870 0.060 0.000 1.070 249 L CA -0.626 54.247 54.840 0.056 0.000 0.805 249 L CB 1.060 43.148 42.059 0.049 0.000 1.174 249 L HN 0.852 nan 8.230 nan 0.000 0.434 250 R N 2.261 122.791 120.500 0.050 0.000 2.178 250 R HA -0.213 4.127 4.340 0.000 0.000 0.257 250 R C 1.550 177.881 176.300 0.051 0.000 1.163 250 R CA 1.905 58.032 56.100 0.045 0.000 0.981 250 R CB -0.891 29.427 30.300 0.030 0.000 0.878 250 R HN 0.845 nan 8.270 nan 0.000 0.454 251 G N 0.883 109.718 108.800 0.057 0.000 2.422 251 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 251 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 251 G C 1.277 176.276 174.900 0.166 0.000 1.140 251 G CA 0.299 45.448 45.100 0.083 0.000 0.775 251 G HN 0.175 nan 8.290 nan 0.000 0.545 252 K N -0.025 120.444 120.400 0.115 0.000 2.404 252 K HA 0.224 4.544 4.320 0.000 0.000 0.194 252 K C 2.022 178.625 176.600 0.005 0.000 1.023 252 K CA -0.315 56.008 56.287 0.061 0.000 1.094 252 K CB 0.200 32.708 32.500 0.014 0.000 0.841 252 K HN 0.294 nan 8.250 nan 0.000 0.523 253 L N 1.944 123.202 121.223 0.058 0.000 2.079 253 L HA -0.187 4.153 4.340 0.000 0.000 0.210 253 L C 2.236 179.126 176.870 0.034 0.000 1.081 253 L CA 1.927 56.796 54.840 0.049 0.000 0.752 253 L CB -0.405 41.694 42.059 0.067 0.000 0.896 253 L HN 0.229 nan 8.230 nan 0.000 0.433 254 Q N -1.405 118.435 119.800 0.067 0.000 2.311 254 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 254 Q C 2.079 178.091 176.000 0.020 0.000 0.954 254 Q CA 0.977 56.815 55.803 0.058 0.000 0.885 254 Q CB -0.027 28.712 28.738 0.002 0.000 0.963 254 Q HN 0.516 nan 8.270 nan 0.000 0.471 255 L N -0.128 120.932 121.223 -0.273 0.000 2.156 255 L HA -0.074 4.266 4.340 0.000 0.000 0.208 255 L C 1.913 178.598 176.870 -0.308 0.000 1.095 255 L CA 1.214 55.693 54.840 -0.602 0.000 0.770 255 L CB -0.335 41.091 42.059 -1.054 0.000 0.914 255 L HN 0.022 nan 8.230 nan 0.000 0.439 256 V N -0.190 119.579 119.914 -0.242 0.000 2.548 256 V HA -0.096 4.024 4.120 0.000 0.000 0.249 256 V C 2.487 178.481 176.094 -0.168 0.000 1.055 256 V CA 1.454 63.572 62.300 -0.303 0.000 1.065 256 V CB -1.192 30.466 31.823 -0.274 0.000 0.681 256 V HN 0.600 nan 8.190 nan 0.000 0.462 257 G N -0.324 108.469 108.800 -0.012 0.000 2.424 257 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 257 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 257 G C 1.700 176.674 174.900 0.124 0.000 1.202 257 G CA 1.362 46.538 45.100 0.127 0.000 0.793 257 G HN 0.417 nan 8.290 nan 0.000 0.534 258 T N 1.827 116.503 114.554 0.204 0.000 2.665 258 T HA -0.106 4.244 4.350 0.000 0.000 0.268 258 T C 2.775 177.374 174.700 -0.167 0.000 1.035 258 T CA 1.837 64.028 62.100 0.153 0.000 1.151 258 T CB -0.431 68.586 68.868 0.249 0.000 0.862 258 T HN 0.372 nan 8.240 nan 0.000 0.438 259 A N 1.257 123.970 122.820 -0.178 0.000 1.902 259 A HA 0.181 4.501 4.320 0.000 0.000 0.217 259 A C 2.645 180.095 177.584 -0.224 0.000 1.181 259 A CA 1.829 53.722 52.037 -0.240 0.000 0.623 259 A CB -1.075 17.774 19.000 -0.252 0.000 0.818 259 A HN 0.517 nan 8.150 nan 0.000 0.443 260 A N -1.247 121.480 122.820 -0.154 0.000 1.933 260 A HA -0.095 4.225 4.320 0.000 0.000 0.218 260 A C 2.156 179.719 177.584 -0.034 0.000 1.175 260 A CA 2.170 54.192 52.037 -0.025 0.000 0.628 260 A CB -0.442 18.555 19.000 -0.004 0.000 0.814 260 A HN 0.499 nan 8.150 nan 0.000 0.444 261 M N -0.831 118.684 119.600 -0.141 0.000 2.175 261 M HA -0.013 4.467 4.480 0.000 0.000 0.264 261 M C 1.844 177.917 176.300 -0.379 0.000 1.063 261 M CA 1.279 56.480 55.300 -0.166 0.000 1.119 261 M CB -0.599 31.959 32.600 -0.069 0.000 1.377 261 M HN 0.377 nan 8.290 nan 0.000 0.415 262 L N -0.058 120.711 121.223 -0.756 0.000 1.989 262 L HA -0.200 4.140 4.340 0.000 0.000 0.211 262 L C 2.073 178.791 176.870 -0.253 0.000 1.071 262 L CA 2.028 56.367 54.840 -0.835 0.000 0.749 262 L CB -1.049 40.606 42.059 -0.673 0.000 0.890 262 L HN 0.406 nan 8.230 nan 0.000 0.431 263 L N -0.645 120.496 121.223 -0.137 0.000 2.017 263 L HA -0.216 4.124 4.340 0.000 0.000 0.208 263 L C 2.684 179.664 176.870 0.183 0.000 1.073 263 L CA 1.383 56.227 54.840 0.007 0.000 0.745 263 L CB -0.941 41.084 42.059 -0.056 0.000 0.894 263 L HN 0.441 nan 8.230 nan 0.000 0.432 264 A N -0.737 122.230 122.820 0.245 0.000 1.940 264 A HA -0.207 4.113 4.320 0.000 0.000 0.219 264 A C 2.478 180.190 177.584 0.213 0.000 1.176 264 A CA 2.155 54.338 52.037 0.244 0.000 0.631 264 A CB -0.562 18.443 19.000 0.009 0.000 0.814 264 A HN 0.419 nan 8.150 nan 0.000 0.446 265 S N -0.281 115.511 115.700 0.152 0.000 2.368 265 S HA -0.132 4.338 4.470 0.000 0.000 0.224 265 S C 1.908 176.602 174.600 0.157 0.000 1.029 265 S CA 1.547 59.852 58.200 0.174 0.000 0.988 265 S CB -0.223 63.130 63.200 0.254 0.000 0.838 265 S HN 0.640 nan 8.310 nan 0.000 0.462 266 K N -0.071 120.418 120.400 0.148 0.000 2.209 266 K HA -0.031 4.289 4.320 0.000 0.000 0.204 266 K C 1.744 178.427 176.600 0.139 0.000 1.048 266 K CA 1.092 57.455 56.287 0.126 0.000 0.940 266 K CB -0.168 32.398 32.500 0.110 0.000 0.729 266 K HN 0.352 nan 8.250 nan 0.000 0.451 267 F N 1.261 121.247 119.950 0.061 0.000 2.262 267 F HA -0.044 4.483 4.527 0.000 0.000 0.292 267 F C 2.268 178.097 175.800 0.049 0.000 1.081 267 F CA 1.063 59.102 58.000 0.065 0.000 1.355 267 F CB 0.304 39.371 39.000 0.113 0.000 1.069 267 F HN -0.125 nan 8.300 nan 0.000 0.506 268 E N 0.312 120.638 120.200 0.210 0.000 2.099 268 E HA 0.003 4.353 4.350 0.000 0.000 0.191 268 E C 0.473 177.081 176.600 0.012 0.000 0.962 268 E CA 0.423 56.886 56.400 0.105 0.000 0.826 268 E CB -0.191 29.625 29.700 0.193 0.000 0.788 268 E HN 0.205 nan 8.360 nan 0.000 0.461 269 E N 0.514 120.736 120.200 0.037 0.000 2.390 269 E HA 0.042 4.392 4.350 0.000 0.000 0.261 269 E C 1.414 177.956 176.600 -0.096 0.000 1.076 269 E CA -0.003 56.396 56.400 -0.001 0.000 0.905 269 E CB 0.865 30.600 29.700 0.058 0.000 0.984 269 E HN 0.241 nan 8.360 nan 0.000 0.427 270 I N 0.344 120.797 120.570 -0.195 0.000 2.406 270 I HA -0.178 3.992 4.170 0.000 0.000 0.249 270 I C 0.170 175.902 176.117 -0.640 0.000 1.122 270 I CA 1.037 62.054 61.300 -0.470 0.000 1.431 270 I CB 0.090 37.692 38.000 -0.662 0.000 1.087 270 I HN 0.328 nan 8.210 nan 0.000 0.424 271 Y N 2.269 122.586 120.300 0.029 0.000 2.594 271 Y HA 0.388 4.938 4.550 -0.000 0.000 0.338 271 Y C -2.337 173.587 175.900 0.041 0.000 1.019 271 Y CA -3.446 54.672 58.100 0.030 0.000 1.306 271 Y CB 0.152 38.626 38.460 0.023 0.000 1.094 271 Y HN -0.041 nan 8.280 nan 0.000 0.534 272 P HA 0.338 nan 4.420 nan 0.000 0.282 272 P C -2.702 174.663 177.300 0.109 0.000 1.249 272 P CA -1.778 61.413 63.100 0.151 0.000 0.806 272 P CB 1.312 33.110 31.700 0.164 0.000 0.984 273 P HA 0.043 nan 4.420 nan 0.000 0.267 273 P C 0.265 177.543 177.300 -0.036 0.000 1.200 273 P CA 0.139 63.101 63.100 -0.231 0.000 0.772 273 P CB 0.344 31.492 31.700 -0.920 0.000 0.855 274 E N 1.328 121.503 120.200 -0.042 0.000 2.392 274 E HA 0.032 4.382 4.350 0.000 0.000 0.256 274 E C 0.473 177.139 176.600 0.109 0.000 1.145 274 E CA -0.678 55.754 56.400 0.053 0.000 0.929 274 E CB 0.353 30.070 29.700 0.029 0.000 0.998 274 E HN 0.062 nan 8.360 nan 0.000 0.442 275 V N 1.527 121.538 119.914 0.162 0.000 2.453 275 V HA -0.323 3.797 4.120 0.000 0.000 0.252 275 V C 2.387 178.584 176.094 0.172 0.000 1.068 275 V CA 2.361 64.786 62.300 0.209 0.000 1.070 275 V CB -1.239 30.661 31.823 0.128 0.000 0.664 275 V HN 0.828 nan 8.190 nan 0.000 0.461 276 A N 0.279 123.160 122.820 0.102 0.000 1.908 276 A HA -0.220 4.100 4.320 0.000 0.000 0.218 276 A C 2.229 179.877 177.584 0.107 0.000 1.181 276 A CA 1.824 53.916 52.037 0.091 0.000 0.627 276 A CB -0.380 18.649 19.000 0.048 0.000 0.818 276 A HN 0.596 nan 8.150 nan 0.000 0.445 277 E N -0.687 119.514 120.200 0.002 0.000 2.072 277 E HA -0.167 4.183 4.350 0.000 0.000 0.191 277 E C 1.727 178.257 176.600 -0.116 0.000 0.985 277 E CA 1.036 57.368 56.400 -0.113 0.000 0.801 277 E CB -0.578 28.779 29.700 -0.571 0.000 0.750 277 E HN 0.662 nan 8.360 nan 0.000 0.452 278 F N 0.978 120.920 119.950 -0.014 0.000 2.234 278 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 278 F C 2.423 178.320 175.800 0.162 0.000 1.087 278 F CA 0.557 58.591 58.000 0.057 0.000 1.340 278 F CB -0.377 38.636 39.000 0.021 0.000 1.031 278 F HN -0.167 nan 8.300 nan 0.000 0.500 279 V N -1.308 118.796 119.914 0.317 0.000 2.488 279 V HA -0.278 3.842 4.120 0.000 0.000 0.246 279 V C 2.034 178.293 176.094 0.275 0.000 1.046 279 V CA 1.419 63.885 62.300 0.277 0.000 1.053 279 V CB -0.907 31.045 31.823 0.215 0.000 0.679 279 V HN 0.332 nan 8.190 nan 0.000 0.458 280 Y N 1.990 122.383 120.300 0.154 0.000 2.207 280 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 280 Y C 2.225 178.238 175.900 0.188 0.000 1.156 280 Y CA 1.808 59.993 58.100 0.141 0.000 1.182 280 Y CB -0.444 38.088 38.460 0.120 0.000 0.979 280 Y HN 0.394 nan 8.280 nan 0.000 0.521 281 I N -1.347 119.250 120.570 0.045 0.000 2.614 281 I HA -0.138 4.032 4.170 0.000 0.000 0.258 281 I C 1.877 178.106 176.117 0.186 0.000 1.189 281 I CA 1.611 62.970 61.300 0.098 0.000 1.462 281 I CB -1.207 37.038 38.000 0.408 0.000 1.092 281 I HN 0.267 nan 8.210 nan 0.000 0.442 282 T N -2.722 111.931 114.554 0.165 0.000 3.194 282 T HA 0.009 4.359 4.350 0.000 0.000 0.251 282 T C 0.537 175.169 174.700 -0.114 0.000 1.132 282 T CA -0.193 61.918 62.100 0.019 0.000 1.028 282 T CB -0.741 68.201 68.868 0.124 0.000 0.976 282 T HN 0.398 nan 8.240 nan 0.000 0.535 283 D N 2.428 122.751 120.400 -0.130 0.000 2.886 283 D HA -0.186 4.454 4.640 0.000 0.000 0.221 283 D C 0.008 176.263 176.300 -0.075 0.000 1.227 283 D CA 1.164 55.083 54.000 -0.134 0.000 0.746 283 D CB -1.362 39.346 40.800 -0.153 0.000 0.935 283 D HN 0.665 nan 8.370 nan 0.000 0.399 284 D N -2.181 118.211 120.400 -0.013 0.000 3.059 284 D HA -0.213 4.427 4.640 0.000 0.000 0.213 284 D C 1.193 177.429 176.300 -0.106 0.000 1.144 284 D CA 1.768 55.759 54.000 -0.015 0.000 0.975 284 D CB -0.750 40.051 40.800 0.001 0.000 1.125 284 D HN 0.419 nan 8.370 nan 0.000 0.412 285 T N -1.400 113.018 114.554 -0.226 0.000 2.737 285 T HA -0.084 4.266 4.350 0.000 0.000 0.265 285 T C 0.615 174.973 174.700 -0.570 0.000 1.038 285 T CA 1.301 63.106 62.100 -0.491 0.000 1.144 285 T CB -0.020 68.377 68.868 -0.786 0.000 0.866 285 T HN 0.261 nan 8.240 nan 0.000 0.434 286 Y N 0.426 120.728 120.300 0.003 0.000 2.602 286 Y HA 0.522 5.072 4.550 -0.000 0.000 0.342 286 Y C 0.713 176.635 175.900 0.036 0.000 1.029 286 Y CA -1.799 56.310 58.100 0.015 0.000 1.080 286 Y CB 0.679 39.147 38.460 0.014 0.000 1.284 286 Y HN -0.055 nan 8.280 nan 0.000 0.485 287 T N -2.560 112.127 114.554 0.222 0.000 2.849 287 T HA 0.247 4.597 4.350 0.000 0.000 0.276 287 T C 0.903 175.682 174.700 0.132 0.000 0.971 287 T CA -0.644 61.539 62.100 0.139 0.000 0.949 287 T CB 1.237 70.165 68.868 0.099 0.000 1.093 287 T HN 0.759 nan 8.240 nan 0.000 0.545 288 K N -0.162 120.299 120.400 0.101 0.000 2.228 288 K HA 0.084 4.404 4.320 0.000 0.000 0.202 288 K C 2.058 178.693 176.600 0.058 0.000 1.051 288 K CA 0.699 57.039 56.287 0.088 0.000 0.960 288 K CB -0.080 32.467 32.500 0.078 0.000 0.743 288 K HN 0.443 nan 8.250 nan 0.000 0.458 289 K N 0.814 121.243 120.400 0.049 0.000 2.167 289 K HA 0.003 4.323 4.320 0.000 0.000 0.203 289 K C 1.864 178.474 176.600 0.016 0.000 1.052 289 K CA 1.291 57.594 56.287 0.028 0.000 0.956 289 K CB 0.169 32.685 32.500 0.026 0.000 0.735 289 K HN 0.241 nan 8.250 nan 0.000 0.451 290 Q N -0.456 119.360 119.800 0.027 0.000 2.046 290 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 290 Q C 1.970 177.938 176.000 -0.054 0.000 0.975 290 Q CA 1.516 57.315 55.803 -0.007 0.000 0.836 290 Q CB -0.069 28.680 28.738 0.018 0.000 0.896 290 Q HN 0.075 nan 8.270 nan 0.000 0.428 291 V N 1.128 121.026 119.914 -0.027 0.000 2.343 291 V HA -0.236 3.884 4.120 0.000 0.000 0.247 291 V C 2.146 178.209 176.094 -0.052 0.000 1.051 291 V CA 1.286 63.556 62.300 -0.051 0.000 1.036 291 V CB -0.398 31.442 31.823 0.029 0.000 0.654 291 V HN 0.275 nan 8.190 nan 0.000 0.451 292 L N -0.538 120.674 121.223 -0.018 0.000 2.156 292 L HA -0.003 4.337 4.340 0.000 0.000 0.208 292 L C 2.506 179.363 176.870 -0.022 0.000 1.095 292 L CA 1.642 56.471 54.840 -0.018 0.000 0.770 292 L CB -1.110 40.947 42.059 -0.004 0.000 0.914 292 L HN 0.230 nan 8.230 nan 0.000 0.439 293 R N -1.498 118.988 120.500 -0.023 0.000 2.115 293 R HA -0.076 4.264 4.340 0.000 0.000 0.226 293 R C 2.043 178.336 176.300 -0.011 0.000 1.100 293 R CA 0.921 57.016 56.100 -0.008 0.000 0.980 293 R CB -0.398 29.897 30.300 -0.008 0.000 0.875 293 R HN 0.276 nan 8.270 nan 0.000 0.445 294 M N 1.251 120.809 119.600 -0.070 0.000 2.156 294 M HA -0.112 4.368 4.480 0.000 0.000 0.264 294 M C 2.019 178.235 176.300 -0.140 0.000 1.067 294 M CA 1.641 56.862 55.300 -0.131 0.000 1.131 294 M CB -0.281 32.187 32.600 -0.220 0.000 1.368 294 M HN 0.085 nan 8.290 nan 0.000 0.416 295 E N -1.135 118.996 120.200 -0.116 0.000 2.097 295 E HA -0.323 4.027 4.350 0.000 0.000 0.196 295 E C 2.121 178.680 176.600 -0.069 0.000 1.000 295 E CA 1.721 58.050 56.400 -0.117 0.000 0.804 295 E CB -0.498 29.152 29.700 -0.084 0.000 0.740 295 E HN 0.753 nan 8.360 nan 0.000 0.454 296 H N -0.237 118.766 119.070 -0.112 0.000 2.357 296 H HA -0.113 4.443 4.556 0.000 0.000 0.301 296 H C 2.364 177.638 175.328 -0.090 0.000 1.082 296 H CA 1.262 57.254 56.048 -0.094 0.000 1.342 296 H CB 0.179 29.918 29.762 -0.039 0.000 1.389 296 H HN 0.251 nan 8.280 nan 0.000 0.511 297 L N 0.765 121.997 121.223 0.015 0.000 2.046 297 L HA -0.140 4.200 4.340 0.000 0.000 0.208 297 L C 2.418 179.321 176.870 0.055 0.000 1.077 297 L CA 1.129 55.987 54.840 0.031 0.000 0.747 297 L CB -0.704 41.417 42.059 0.103 0.000 0.896 297 L HN 0.045 nan 8.230 nan 0.000 0.432 298 V N -0.417 119.453 119.914 -0.073 0.000 2.490 298 V HA -0.291 3.829 4.120 0.000 0.000 0.250 298 V C 2.537 178.528 176.094 -0.171 0.000 1.061 298 V CA 1.803 64.049 62.300 -0.090 0.000 1.064 298 V CB -0.549 31.075 31.823 -0.331 0.000 0.670 298 V HN 0.432 nan 8.190 nan 0.000 0.461 299 L N -0.824 120.202 121.223 -0.329 0.000 2.093 299 L HA -0.170 4.170 4.340 0.000 0.000 0.208 299 L C 2.560 179.130 176.870 -0.500 0.000 1.085 299 L CA 1.475 55.950 54.840 -0.608 0.000 0.755 299 L CB -0.403 41.129 42.059 -0.878 0.000 0.904 299 L HN 0.251 nan 8.230 nan 0.000 0.435 300 K N -0.300 119.903 120.400 -0.328 0.000 1.985 300 K HA -0.136 4.184 4.320 0.000 0.000 0.210 300 K C 1.949 178.480 176.600 -0.115 0.000 1.047 300 K CA 1.291 57.465 56.287 -0.187 0.000 0.932 300 K CB -0.409 32.006 32.500 -0.141 0.000 0.716 300 K HN -0.036 nan 8.250 nan 0.000 0.439 301 V N 1.256 121.123 119.914 -0.078 0.000 2.252 301 V HA -0.263 3.857 4.120 0.000 0.000 0.249 301 V C 2.053 178.091 176.094 -0.093 0.000 1.056 301 V CA 1.810 64.054 62.300 -0.092 0.000 1.022 301 V CB -0.438 31.311 31.823 -0.125 0.000 0.641 301 V HN 0.312 nan 8.190 nan 0.000 0.445 302 L N 0.742 121.907 121.223 -0.096 0.000 2.610 302 L HA 0.014 4.354 4.340 0.000 0.000 0.232 302 L C 1.358 178.157 176.870 -0.120 0.000 1.149 302 L CA 0.893 55.658 54.840 -0.125 0.000 0.872 302 L CB -0.963 40.974 42.059 -0.204 0.000 0.992 302 L HN 0.763 nan 8.230 nan 0.000 0.447 303 T N -4.051 110.444 114.554 -0.099 0.000 3.852 303 T HA -0.335 4.015 4.350 0.000 0.000 0.361 303 T C 0.428 175.206 174.700 0.129 0.000 0.759 303 T CA 0.682 62.792 62.100 0.017 0.000 1.899 303 T CB -2.687 66.195 68.868 0.024 0.000 1.822 303 T HN 0.355 nan 8.240 nan 0.000 0.778 304 F N -1.116 118.758 119.950 -0.127 0.000 2.973 304 F HA -0.167 4.360 4.527 0.000 0.000 0.299 304 F C 0.569 176.289 175.800 -0.133 0.000 0.737 304 F CA 1.377 59.301 58.000 -0.127 0.000 1.151 304 F CB -1.410 37.544 39.000 -0.076 0.000 1.440 304 F HN 0.544 nan 8.300 nan 0.000 0.367 305 D N 2.023 122.401 120.400 -0.038 0.000 2.468 305 D HA 0.298 4.938 4.640 0.000 0.000 0.218 305 D C 1.182 177.368 176.300 -0.191 0.000 1.155 305 D CA -0.076 53.890 54.000 -0.056 0.000 0.924 305 D CB 0.556 41.340 40.800 -0.026 0.000 1.029 305 D HN 0.307 nan 8.370 nan 0.000 0.515 306 L N 0.442 121.501 121.223 -0.274 0.000 2.664 306 L HA 0.183 4.524 4.340 0.000 0.000 0.233 306 L C 1.352 177.859 176.870 -0.606 0.000 1.113 306 L CA 0.048 54.566 54.840 -0.537 0.000 0.896 306 L CB 0.343 41.946 42.059 -0.760 0.000 1.163 306 L HN 0.178 nan 8.230 nan 0.000 0.497 307 A N 1.373 123.985 122.820 -0.347 0.000 3.074 307 A HA 0.523 4.843 4.320 0.000 0.000 0.251 307 A C 0.861 178.425 177.584 -0.033 0.000 1.695 307 A CA -0.163 51.792 52.037 -0.137 0.000 1.343 307 A CB -0.672 18.450 19.000 0.203 0.000 1.078 307 A HN 0.217 nan 8.150 nan 0.000 0.644 308 A N 1.716 124.509 122.820 -0.044 0.000 2.450 308 A HA 0.584 4.904 4.320 0.000 0.000 0.255 308 A C -2.452 175.123 177.584 -0.014 0.000 1.096 308 A CA -1.205 50.832 52.037 -0.000 0.000 0.778 308 A CB -0.090 18.938 19.000 0.048 0.000 1.031 308 A HN 0.429 nan 8.150 nan 0.000 0.494 309 P HA 0.370 nan 4.420 nan 0.000 0.272 309 P C -0.018 177.288 177.300 0.011 0.000 1.223 309 P CA 0.088 63.166 63.100 -0.037 0.000 0.784 309 P CB 1.073 32.779 31.700 0.010 0.000 0.923 310 T N -2.802 111.742 114.554 -0.018 0.000 2.864 310 T HA 0.241 4.591 4.350 0.000 0.000 0.299 310 T C 0.802 175.502 174.700 -0.000 0.000 1.166 310 T CA -0.701 61.403 62.100 0.007 0.000 1.007 310 T CB 0.532 69.375 68.868 -0.041 0.000 1.219 310 T HN -0.056 nan 8.240 nan 0.000 0.506 311 V N 1.665 121.576 119.914 -0.005 0.000 2.453 311 V HA -0.175 3.945 4.120 0.000 0.000 0.252 311 V C 2.727 178.671 176.094 -0.250 0.000 1.068 311 V CA 2.633 64.901 62.300 -0.054 0.000 1.070 311 V CB -1.234 30.594 31.823 0.007 0.000 0.664 311 V HN 0.997 nan 8.190 nan 0.000 0.461 312 N N -0.272 118.118 118.700 -0.517 0.000 2.188 312 N HA -0.188 4.552 4.740 0.000 0.000 0.184 312 N C 1.905 177.203 175.510 -0.353 0.000 1.018 312 N CA 1.519 54.259 53.050 -0.516 0.000 0.858 312 N CB -0.095 37.973 38.487 -0.698 0.000 0.989 312 N HN 0.582 nan 8.380 nan 0.000 0.426 313 Q N -1.007 118.602 119.800 -0.317 0.000 2.020 313 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 313 Q C 1.682 177.412 176.000 -0.450 0.000 0.982 313 Q CA 1.404 56.995 55.803 -0.353 0.000 0.838 313 Q CB -0.271 28.225 28.738 -0.405 0.000 0.899 313 Q HN 0.420 nan 8.270 nan 0.000 0.423 314 F N 0.853 120.542 119.950 -0.435 0.000 2.186 314 F HA -0.152 4.375 4.527 0.000 0.000 0.299 314 F C 2.150 177.294 175.800 -1.094 0.000 1.090 314 F CA 0.879 58.447 58.000 -0.719 0.000 1.307 314 F CB -0.323 38.281 39.000 -0.661 0.000 1.019 314 F HN 0.029 nan 8.300 nan 0.000 0.489 315 L N -0.634 120.201 121.223 -0.647 0.000 2.079 315 L HA -0.267 4.073 4.340 0.000 0.000 0.210 315 L C 2.382 178.629 176.870 -1.039 0.000 1.081 315 L CA 1.666 56.012 54.840 -0.822 0.000 0.752 315 L CB -0.847 40.788 42.059 -0.706 0.000 0.896 315 L HN 0.179 nan 8.230 nan 0.000 0.433 316 T N -0.835 113.330 114.554 -0.647 0.000 2.684 316 T HA -0.257 4.093 4.350 0.000 0.000 0.267 316 T C 1.818 176.426 174.700 -0.153 0.000 1.036 316 T CA 1.495 63.403 62.100 -0.320 0.000 1.148 316 T CB -0.146 68.623 68.868 -0.165 0.000 0.863 316 T HN 0.437 nan 8.240 nan 0.000 0.436 317 Q N -0.349 119.331 119.800 -0.200 0.000 2.046 317 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 317 Q C 2.254 178.276 176.000 0.037 0.000 0.975 317 Q CA 1.325 57.105 55.803 -0.039 0.000 0.836 317 Q CB -0.341 28.402 28.738 0.008 0.000 0.896 317 Q HN 0.531 nan 8.270 nan 0.000 0.428 318 Y N -0.115 120.008 120.300 -0.295 0.000 2.151 318 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 318 Y C 2.115 177.782 175.900 -0.389 0.000 1.166 318 Y CA 0.445 58.206 58.100 -0.565 0.000 1.163 318 Y CB -0.930 37.119 38.460 -0.684 0.000 0.974 318 Y HN 0.112 nan 8.280 nan 0.000 0.511 319 F N -0.313 119.605 119.950 -0.053 0.000 2.236 319 F HA -0.217 4.310 4.527 -0.000 0.000 0.302 319 F C 2.267 178.165 175.800 0.163 0.000 1.073 319 F CA 0.525 58.596 58.000 0.119 0.000 1.336 319 F CB -1.319 37.773 39.000 0.154 0.000 1.040 319 F HN 0.070 nan 8.300 nan 0.000 0.507 320 L N -0.971 120.476 121.223 0.373 0.000 2.083 320 L HA -0.214 4.126 4.340 0.000 0.000 0.209 320 L C 1.298 178.361 176.870 0.321 0.000 1.083 320 L CA 1.206 56.247 54.840 0.335 0.000 0.752 320 L CB -0.825 41.449 42.059 0.358 0.000 0.899 320 L HN 0.223 nan 8.230 nan 0.000 0.433 321 H N 0.982 120.096 119.070 0.075 0.000 2.930 321 H HA 0.094 4.650 4.556 -0.000 0.000 0.307 321 H C 0.034 175.442 175.328 0.134 0.000 1.247 321 H CA -0.297 55.770 56.048 0.032 0.000 1.181 321 H CB -0.190 29.510 29.762 -0.103 0.000 1.390 321 H HN 0.468 nan 8.280 nan 0.000 0.549 322 Q N 0.545 120.520 119.800 0.293 0.000 2.292 322 Q HA 0.352 4.692 4.340 0.000 0.000 0.270 322 Q C -1.158 174.939 176.000 0.161 0.000 1.024 322 Q CA -1.091 54.890 55.803 0.296 0.000 0.768 322 Q CB 2.163 31.147 28.738 0.410 0.000 1.250 322 Q HN 0.118 nan 8.270 nan 0.000 0.447 323 Q N 3.318 123.187 119.800 0.116 0.000 2.275 323 Q HA 0.421 4.761 4.340 0.000 0.000 0.266 323 Q C -2.325 173.706 176.000 0.052 0.000 1.002 323 Q CA -1.385 54.459 55.803 0.068 0.000 0.761 323 Q CB 2.268 31.032 28.738 0.044 0.000 1.255 323 Q HN 0.765 nan 8.270 nan 0.000 0.446 324 P HA 0.431 nan 4.420 nan 0.000 0.276 324 P C -0.883 176.443 177.300 0.043 0.000 1.252 324 P CA -0.560 62.561 63.100 0.035 0.000 0.802 324 P CB 0.815 32.527 31.700 0.020 0.000 1.035 325 A N 2.104 124.947 122.820 0.038 0.000 2.444 325 A HA 0.125 4.445 4.320 0.000 0.000 0.273 325 A C 0.491 178.070 177.584 -0.009 0.000 1.136 325 A CA -0.325 51.730 52.037 0.031 0.000 0.799 325 A CB -0.793 18.225 19.000 0.029 0.000 1.081 325 A HN 0.593 nan 8.150 nan 0.000 0.509 326 N N 2.796 121.481 118.700 -0.025 0.000 2.485 326 N HA 0.077 4.817 4.740 0.000 0.000 0.243 326 N C 1.228 176.668 175.510 -0.117 0.000 0.987 326 N CA 0.033 53.047 53.050 -0.060 0.000 0.940 326 N CB 1.094 39.556 38.487 -0.041 0.000 1.122 326 N HN 0.737 nan 8.380 nan 0.000 0.509 327 C N 4.658 123.865 119.300 -0.154 0.000 2.401 327 C HA -0.077 4.383 4.460 0.000 0.000 0.276 327 C C 2.122 176.966 174.990 -0.243 0.000 1.233 327 C CA 0.886 59.777 59.018 -0.211 0.000 1.753 327 C CB -0.624 26.944 27.740 -0.286 0.000 2.029 327 C HN 0.747 nan 8.230 nan 0.000 0.478 328 K N 0.738 120.975 120.400 -0.273 0.000 2.103 328 K HA -0.085 4.235 4.320 0.000 0.000 0.207 328 K C 2.092 178.677 176.600 -0.024 0.000 1.048 328 K CA 1.818 58.023 56.287 -0.138 0.000 0.930 328 K CB -0.231 32.215 32.500 -0.091 0.000 0.716 328 K HN 0.562 nan 8.250 nan 0.000 0.444 329 V N 1.591 121.475 119.914 -0.050 0.000 2.427 329 V HA -0.230 3.890 4.120 0.000 0.000 0.248 329 V C 1.938 178.030 176.094 -0.004 0.000 1.051 329 V CA 1.713 64.001 62.300 -0.021 0.000 1.048 329 V CB -0.422 31.372 31.823 -0.048 0.000 0.666 329 V HN 0.328 nan 8.190 nan 0.000 0.456 330 E N 0.384 120.489 120.200 -0.159 0.000 2.017 330 E HA -0.177 4.173 4.350 0.000 0.000 0.193 330 E C 2.439 179.110 176.600 0.118 0.000 0.997 330 E CA 1.676 57.852 56.400 -0.372 0.000 0.804 330 E CB -0.306 29.023 29.700 -0.619 0.000 0.757 330 E HN 0.492 nan 8.360 nan 0.000 0.448 331 S N 1.049 116.873 115.700 0.207 0.000 2.374 331 S HA -0.175 4.295 4.470 0.000 0.000 0.227 331 S C 1.888 176.667 174.600 0.298 0.000 1.037 331 S CA 0.818 59.264 58.200 0.411 0.000 1.024 331 S CB -0.244 63.287 63.200 0.553 0.000 0.861 331 S HN 0.108 nan 8.310 nan 0.000 0.456 332 L N 1.792 123.133 121.223 0.196 0.000 2.027 332 L HA 0.031 4.371 4.340 0.000 0.000 0.206 332 L C 2.452 179.391 176.870 0.115 0.000 1.074 332 L CA 1.853 56.780 54.840 0.144 0.000 0.745 332 L CB -1.342 40.776 42.059 0.098 0.000 0.898 332 L HN 0.258 nan 8.230 nan 0.000 0.433 333 A N -0.903 122.038 122.820 0.203 0.000 1.883 333 A HA -0.245 4.075 4.320 0.000 0.000 0.217 333 A C 2.228 179.917 177.584 0.176 0.000 1.186 333 A CA 2.158 54.354 52.037 0.265 0.000 0.624 333 A CB -0.514 18.866 19.000 0.634 0.000 0.822 333 A HN 0.452 nan 8.150 nan 0.000 0.444 334 M N -1.707 118.058 119.600 0.274 0.000 2.080 334 M HA -0.136 4.344 4.480 0.000 0.000 0.260 334 M C 2.202 178.417 176.300 -0.141 0.000 1.068 334 M CA 1.580 56.986 55.300 0.176 0.000 1.109 334 M CB -1.343 31.469 32.600 0.354 0.000 1.342 334 M HN 0.566 nan 8.290 nan 0.000 0.405 335 F N 1.424 121.050 119.950 -0.540 0.000 2.161 335 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 335 F C 1.977 177.462 175.800 -0.526 0.000 1.089 335 F CA 1.438 58.877 58.000 -0.935 0.000 1.282 335 F CB -0.463 38.017 39.000 -0.867 0.000 1.010 335 F HN 0.010 nan 8.300 nan 0.000 0.485 336 L N -0.312 120.523 121.223 -0.646 0.000 2.023 336 L HA -0.044 4.296 4.340 0.000 0.000 0.205 336 L C 2.765 179.337 176.870 -0.498 0.000 1.073 336 L CA 1.325 55.765 54.840 -0.668 0.000 0.745 336 L CB -1.663 40.135 42.059 -0.435 0.000 0.900 336 L HN 0.249 nan 8.230 nan 0.000 0.435 337 G N -0.781 107.847 108.800 -0.286 0.000 2.559 337 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 337 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 337 G C 1.437 176.229 174.900 -0.179 0.000 1.126 337 G CA 0.506 45.492 45.100 -0.190 0.000 0.778 337 G HN 0.440 nan 8.290 nan 0.000 0.543 338 E N -0.291 119.744 120.200 -0.275 0.000 2.190 338 E HA 0.130 4.480 4.350 0.000 0.000 0.191 338 E C 2.267 178.635 176.600 -0.386 0.000 0.978 338 E CA -0.151 56.078 56.400 -0.285 0.000 0.839 338 E CB -0.093 29.468 29.700 -0.231 0.000 0.787 338 E HN 0.384 nan 8.360 nan 0.000 0.473 339 L N 1.023 121.921 121.223 -0.543 0.000 2.275 339 L HA -0.112 4.228 4.340 0.000 0.000 0.215 339 L C 2.508 179.088 176.870 -0.484 0.000 1.119 339 L CA 1.184 55.712 54.840 -0.520 0.000 0.790 339 L CB -0.332 41.346 42.059 -0.634 0.000 0.919 339 L HN 0.240 nan 8.230 nan 0.000 0.443 340 S N -0.207 115.130 115.700 -0.606 0.000 2.406 340 S HA -0.084 4.386 4.470 0.000 0.000 0.228 340 S C 1.897 176.297 174.600 -0.333 0.000 1.020 340 S CA 0.486 58.186 58.200 -0.833 0.000 0.965 340 S CB -0.509 62.169 63.200 -0.869 0.000 0.798 340 S HN 0.362 nan 8.310 nan 0.000 0.488 341 L N 1.011 122.085 121.223 -0.249 0.000 2.127 341 L HA -0.076 4.264 4.340 0.000 0.000 0.211 341 L C 2.529 179.350 176.870 -0.081 0.000 1.089 341 L CA 1.005 55.753 54.840 -0.154 0.000 0.757 341 L CB -0.760 41.153 42.059 -0.243 0.000 0.899 341 L HN 0.317 nan 8.230 nan 0.000 0.434 342 I N -0.435 120.071 120.570 -0.106 0.000 2.202 342 I HA -0.170 4.000 4.170 0.000 0.000 0.242 342 I C 0.433 176.587 176.117 0.063 0.000 1.091 342 I CA 1.239 62.514 61.300 -0.041 0.000 1.368 342 I CB -0.651 37.275 38.000 -0.123 0.000 1.058 342 I HN 0.224 nan 8.210 nan 0.000 0.410 343 D N 1.808 122.278 120.400 0.116 0.000 2.479 343 D HA 0.328 4.968 4.640 0.000 0.000 0.218 343 D C 1.224 177.664 176.300 0.233 0.000 1.131 343 D CA 0.053 54.184 54.000 0.218 0.000 0.916 343 D CB 1.696 42.691 40.800 0.325 0.000 1.022 343 D HN 0.061 nan 8.370 nan 0.000 0.515 344 A N 2.575 125.471 122.820 0.127 0.000 1.892 344 A HA -0.178 4.142 4.320 0.000 0.000 0.218 344 A C 1.146 178.757 177.584 0.046 0.000 1.188 344 A CA 1.193 53.279 52.037 0.081 0.000 0.631 344 A CB -0.021 18.974 19.000 -0.007 0.000 0.822 344 A HN 0.408 nan 8.150 nan 0.000 0.447 345 D N -1.085 119.325 120.400 0.018 0.000 2.280 345 D HA 0.311 4.951 4.640 0.000 0.000 0.243 345 D C -1.787 174.498 176.300 -0.026 0.000 1.129 345 D CA -1.922 52.055 54.000 -0.038 0.000 0.848 345 D CB 1.585 42.357 40.800 -0.046 0.000 1.107 345 D HN 0.145 nan 8.370 nan 0.000 0.471 346 P HA -0.017 nan 4.420 nan 0.000 0.252 346 P C 0.988 178.119 177.300 -0.282 0.000 1.211 346 P CA 0.087 63.034 63.100 -0.256 0.000 0.824 346 P CB 0.342 31.865 31.700 -0.294 0.000 1.077 347 Y N 0.740 121.124 120.300 0.140 0.000 2.173 347 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 347 Y C 2.300 178.272 175.900 0.119 0.000 1.192 347 Y CA 0.968 59.196 58.100 0.214 0.000 1.176 347 Y CB -1.686 36.847 38.460 0.123 0.000 0.969 347 Y HN -0.107 nan 8.280 nan 0.000 0.519 348 L N 0.741 122.038 121.223 0.123 0.000 2.450 348 L HA -0.194 4.146 4.340 0.000 0.000 0.225 348 L C 1.699 178.556 176.870 -0.022 0.000 1.145 348 L CA 1.730 56.615 54.840 0.076 0.000 0.801 348 L CB -0.716 41.383 42.059 0.067 0.000 0.924 348 L HN 0.332 nan 8.230 nan 0.000 0.447 349 K N -3.115 117.179 120.400 -0.178 0.000 2.437 349 K HA 0.152 4.472 4.320 0.000 0.000 0.205 349 K C -0.628 175.683 176.600 -0.481 0.000 1.026 349 K CA -0.093 55.999 56.287 -0.326 0.000 1.153 349 K CB -0.183 32.077 32.500 -0.400 0.000 0.863 349 K HN 0.002 nan 8.250 nan 0.000 0.502 350 Y N 0.485 120.775 120.300 -0.017 0.000 2.509 350 Y HA 0.434 4.984 4.550 -0.000 0.000 0.341 350 Y C 0.132 176.022 175.900 -0.017 0.000 1.038 350 Y CA -1.657 56.425 58.100 -0.029 0.000 1.089 350 Y CB 1.329 39.781 38.460 -0.014 0.000 1.241 350 Y HN -0.165 nan 8.280 nan 0.000 0.468 351 L N 3.949 125.247 121.223 0.124 0.000 2.418 351 L HA 0.223 4.563 4.340 0.000 0.000 0.265 351 L C -1.560 175.321 176.870 0.018 0.000 1.143 351 L CA -1.639 53.226 54.840 0.043 0.000 0.809 351 L CB 0.868 42.925 42.059 -0.003 0.000 1.124 351 L HN 0.454 nan 8.230 nan 0.000 0.456 352 P HA -0.171 nan 4.420 nan 0.000 0.215 352 P C 1.545 178.760 177.300 -0.142 0.000 1.153 352 P CA 1.390 64.500 63.100 0.016 0.000 0.853 352 P CB 0.179 31.967 31.700 0.145 0.000 0.788 353 S N -0.991 114.418 115.700 -0.484 0.000 2.370 353 S HA -0.148 4.322 4.470 0.000 0.000 0.226 353 S C 2.008 176.564 174.600 -0.074 0.000 1.033 353 S CA 1.663 59.456 58.200 -0.678 0.000 1.011 353 S CB -1.825 60.871 63.200 -0.840 0.000 0.852 353 S HN -0.032 nan 8.310 nan 0.000 0.457 354 V N 2.370 122.182 119.914 -0.170 0.000 2.307 354 V HA -0.087 4.033 4.120 0.000 0.000 0.245 354 V C 2.428 178.397 176.094 -0.209 0.000 1.045 354 V CA 1.581 63.675 62.300 -0.344 0.000 1.024 354 V CB -0.804 30.807 31.823 -0.353 0.000 0.651 354 V HN 0.453 nan 8.190 nan 0.000 0.449 355 I N 0.596 121.101 120.570 -0.108 0.000 2.208 355 I HA -0.280 3.890 4.170 0.000 0.000 0.245 355 I C 2.709 178.814 176.117 -0.019 0.000 1.097 355 I CA 1.501 62.755 61.300 -0.076 0.000 1.363 355 I CB -0.611 37.389 38.000 -0.000 0.000 1.051 355 I HN 0.317 nan 8.210 nan 0.000 0.413 356 A N 1.029 123.865 122.820 0.027 0.000 1.883 356 A HA -0.177 4.143 4.320 0.000 0.000 0.217 356 A C 2.429 180.238 177.584 0.376 0.000 1.186 356 A CA 2.134 54.231 52.037 0.099 0.000 0.624 356 A CB -1.460 17.485 19.000 -0.093 0.000 0.822 356 A HN 0.465 nan 8.150 nan 0.000 0.444 357 G N -0.669 108.371 108.800 0.400 0.000 2.453 357 G HA2 -0.002 3.958 3.960 0.000 0.000 0.215 357 G HA3 -0.002 3.958 3.960 0.000 0.000 0.215 357 G C 1.829 176.688 174.900 -0.069 0.000 1.201 357 G CA 1.707 46.846 45.100 0.066 0.000 0.784 357 G HN 0.880 nan 8.290 nan 0.000 0.545 358 A N 1.194 123.910 122.820 -0.174 0.000 1.917 358 A HA 0.135 4.455 4.320 0.000 0.000 0.219 358 A C 2.820 180.424 177.584 0.034 0.000 1.182 358 A CA 2.644 54.619 52.037 -0.105 0.000 0.633 358 A CB -0.892 17.999 19.000 -0.181 0.000 0.819 358 A HN 0.929 nan 8.150 nan 0.000 0.448 359 A N -1.533 121.320 122.820 0.056 0.000 1.933 359 A HA 0.020 4.340 4.320 0.000 0.000 0.218 359 A C 2.011 179.723 177.584 0.214 0.000 1.175 359 A CA 1.606 53.682 52.037 0.066 0.000 0.628 359 A CB -0.614 18.405 19.000 0.031 0.000 0.814 359 A HN 0.649 nan 8.150 nan 0.000 0.444 360 F N 0.221 120.308 119.950 0.228 0.000 2.039 360 F HA -0.106 4.421 4.527 0.000 0.000 0.294 360 F C 2.303 178.322 175.800 0.364 0.000 1.130 360 F CA 2.193 60.429 58.000 0.393 0.000 1.189 360 F CB -0.906 38.477 39.000 0.639 0.000 0.983 360 F HN 0.479 nan 8.300 nan 0.000 0.471 361 H N 0.228 119.474 119.070 0.293 0.000 2.321 361 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 361 H C 2.063 177.448 175.328 0.095 0.000 1.102 361 H CA 2.490 58.634 56.048 0.161 0.000 1.266 361 H CB -0.924 28.948 29.762 0.182 0.000 1.363 361 H HN 0.329 nan 8.280 nan 0.000 0.492 362 L N 0.284 121.380 121.223 -0.212 0.000 2.127 362 L HA -0.079 4.261 4.340 0.000 0.000 0.211 362 L C 2.416 179.223 176.870 -0.104 0.000 1.089 362 L CA 2.006 56.715 54.840 -0.219 0.000 0.757 362 L CB -1.318 40.710 42.059 -0.052 0.000 0.899 362 L HN 0.485 nan 8.230 nan 0.000 0.434 363 A N -1.082 121.695 122.820 -0.070 0.000 1.855 363 A HA -0.111 4.209 4.320 0.000 0.000 0.213 363 A C 2.161 179.715 177.584 -0.051 0.000 1.195 363 A CA 1.358 53.378 52.037 -0.028 0.000 0.610 363 A CB -0.985 18.029 19.000 0.022 0.000 0.837 363 A HN 0.393 nan 8.150 nan 0.000 0.444 364 L N -1.141 119.984 121.223 -0.165 0.000 2.013 364 L HA -0.218 4.122 4.340 0.000 0.000 0.212 364 L C 2.303 179.193 176.870 0.034 0.000 1.073 364 L CA 2.406 57.167 54.840 -0.132 0.000 0.753 364 L CB -1.016 40.894 42.059 -0.249 0.000 0.890 364 L HN 0.561 nan 8.230 nan 0.000 0.432 365 Y N 0.388 120.602 120.300 -0.143 0.000 2.089 365 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 365 Y C 2.574 178.447 175.900 -0.045 0.000 1.139 365 Y CA 2.106 60.146 58.100 -0.100 0.000 1.123 365 Y CB -1.177 37.149 38.460 -0.224 0.000 0.980 365 Y HN 0.259 nan 8.280 nan 0.000 0.493 366 T N 0.001 114.580 114.554 0.042 0.000 2.778 366 T HA -0.154 4.196 4.350 0.000 0.000 0.269 366 T C 2.060 176.805 174.700 0.075 0.000 1.050 366 T CA 1.844 63.948 62.100 0.006 0.000 1.137 366 T CB -0.580 68.370 68.868 0.137 0.000 0.860 366 T HN 0.236 nan 8.240 nan 0.000 0.468 367 V N 0.821 120.784 119.914 0.082 0.000 2.922 367 V HA 0.080 4.200 4.120 0.000 0.000 0.242 367 V C 1.996 178.127 176.094 0.061 0.000 1.094 367 V CA 1.465 63.802 62.300 0.061 0.000 1.106 367 V CB 0.147 31.991 31.823 0.034 0.000 0.799 367 V HN 0.639 nan 8.190 nan 0.000 0.474 368 T N -3.119 111.480 114.554 0.075 0.000 3.393 368 T HA 0.382 4.732 4.350 0.000 0.000 0.298 368 T C 1.335 176.077 174.700 0.071 0.000 1.004 368 T CA 0.422 62.558 62.100 0.061 0.000 0.956 368 T CB 0.399 69.285 68.868 0.030 0.000 1.182 368 T HN 0.687 nan 8.240 nan 0.000 0.497 369 G N 1.520 110.403 108.800 0.139 0.000 2.256 369 G HA2 -0.313 3.647 3.960 0.000 0.000 0.279 369 G HA3 -0.313 3.647 3.960 0.000 0.000 0.279 369 G C -0.061 174.782 174.900 -0.095 0.000 0.998 369 G CA 1.002 46.129 45.100 0.044 0.000 0.720 369 G HN 0.704 nan 8.290 nan 0.000 0.521 370 Q N -0.836 118.957 119.800 -0.012 0.000 2.240 370 Q HA 0.776 5.116 4.340 0.000 0.000 0.260 370 Q C 0.069 176.121 176.000 0.087 0.000 1.018 370 Q CA -0.530 55.274 55.803 0.002 0.000 0.898 370 Q CB 1.760 30.516 28.738 0.030 0.000 1.301 370 Q HN 0.219 nan 8.270 nan 0.000 0.469 371 S N -0.895 114.889 115.700 0.140 0.000 2.810 371 S HA 0.348 4.818 4.470 0.000 0.000 0.315 371 S C -1.532 173.270 174.600 0.336 0.000 1.138 371 S CA -0.825 57.564 58.200 0.314 0.000 0.889 371 S CB 0.622 63.907 63.200 0.140 0.000 1.236 371 S HN 0.603 nan 8.310 nan 0.000 0.548 372 W N 5.871 127.235 121.300 0.107 0.000 2.812 372 W HA 0.061 4.721 4.660 -0.000 0.000 0.366 372 W C -2.480 174.102 176.519 0.105 0.000 1.373 372 W CA -0.966 56.464 57.345 0.143 0.000 1.374 372 W CB -0.027 29.449 29.460 0.027 0.000 1.500 372 W HN 0.312 nan 8.180 nan 0.000 0.568 373 P HA -0.119 nan 4.420 nan 0.000 0.268 373 P C 0.403 177.573 177.300 -0.217 0.000 1.204 373 P CA 0.502 63.541 63.100 -0.101 0.000 0.768 373 P CB 1.162 32.835 31.700 -0.046 0.000 0.842 374 E N 3.451 123.596 120.200 -0.091 0.000 2.130 374 E HA -0.233 4.117 4.350 0.000 0.000 0.196 374 E C 1.792 178.328 176.600 -0.108 0.000 0.998 374 E CA 2.352 58.708 56.400 -0.074 0.000 0.806 374 E CB -0.684 28.999 29.700 -0.028 0.000 0.738 374 E HN 0.485 nan 8.360 nan 0.000 0.459 375 S N 0.376 116.019 115.700 -0.094 0.000 2.359 375 S HA -0.250 4.220 4.470 0.000 0.000 0.223 375 S C 2.136 176.695 174.600 -0.069 0.000 1.039 375 S CA 1.514 59.680 58.200 -0.057 0.000 1.042 375 S CB -0.888 62.294 63.200 -0.029 0.000 0.915 375 S HN 0.380 nan 8.310 nan 0.000 0.439 376 L N 0.680 121.762 121.223 -0.235 0.000 2.201 376 L HA 0.073 4.413 4.340 0.000 0.000 0.212 376 L C 2.408 178.945 176.870 -0.555 0.000 1.105 376 L CA 1.022 55.490 54.840 -0.621 0.000 0.775 376 L CB -0.341 40.955 42.059 -1.272 0.000 0.913 376 L HN 0.377 nan 8.230 nan 0.000 0.440 377 I N -0.997 119.347 120.570 -0.376 0.000 2.439 377 I HA -0.228 3.942 4.170 0.000 0.000 0.251 377 I C 2.422 178.499 176.117 -0.067 0.000 1.139 377 I CA 0.903 62.157 61.300 -0.076 0.000 1.438 377 I CB -0.244 37.777 38.000 0.034 0.000 1.085 377 I HN 0.184 nan 8.210 nan 0.000 0.427 378 R N 0.779 121.223 120.500 -0.093 0.000 2.148 378 R HA -0.120 4.220 4.340 0.000 0.000 0.223 378 R C 2.246 178.485 176.300 -0.101 0.000 1.088 378 R CA 0.895 56.954 56.100 -0.069 0.000 0.985 378 R CB -0.150 30.119 30.300 -0.053 0.000 0.880 378 R HN 0.307 nan 8.270 nan 0.000 0.451 379 K N 0.588 120.895 120.400 -0.155 0.000 2.005 379 K HA -0.094 4.226 4.320 0.000 0.000 0.206 379 K C 2.070 178.486 176.600 -0.306 0.000 1.044 379 K CA 1.873 58.016 56.287 -0.239 0.000 0.942 379 K CB 0.015 32.347 32.500 -0.280 0.000 0.727 379 K HN 0.186 nan 8.250 nan 0.000 0.439 380 T N -3.486 110.892 114.554 -0.293 0.000 2.976 380 T HA 0.159 4.509 4.350 0.000 0.000 0.257 380 T C 1.409 175.812 174.700 -0.494 0.000 1.051 380 T CA 0.823 62.703 62.100 -0.367 0.000 1.141 380 T CB 0.010 68.654 68.868 -0.373 0.000 0.881 380 T HN 0.453 nan 8.240 nan 0.000 0.461 381 G N 0.563 109.227 108.800 -0.227 0.000 2.132 381 G HA2 -0.180 3.780 3.960 0.000 0.000 0.234 381 G HA3 -0.180 3.780 3.960 0.000 0.000 0.234 381 G C -0.325 174.620 174.900 0.075 0.000 0.989 381 G CA -0.048 44.999 45.100 -0.089 0.000 0.676 381 G HN 0.571 nan 8.290 nan 0.000 0.522 382 Y N 1.425 121.885 120.300 0.267 0.000 2.334 382 Y HA 0.650 5.200 4.550 -0.000 0.000 0.328 382 Y C 1.095 177.186 175.900 0.317 0.000 1.130 382 Y CA -0.750 57.486 58.100 0.226 0.000 1.163 382 Y CB 1.613 40.150 38.460 0.128 0.000 1.207 382 Y HN 0.329 nan 8.280 nan 0.000 0.471 383 T N 0.431 115.120 114.554 0.224 0.000 2.893 383 T HA 0.315 4.665 4.350 0.000 0.000 0.291 383 T C 0.658 175.310 174.700 -0.079 0.000 1.028 383 T CA -0.936 61.250 62.100 0.142 0.000 0.995 383 T CB 1.344 70.275 68.868 0.104 0.000 1.051 383 T HN 0.336 nan 8.240 nan 0.000 0.470 384 L N 0.738 121.907 121.223 -0.091 0.000 2.357 384 L HA -0.077 4.263 4.340 0.000 0.000 0.220 384 L C 1.852 178.632 176.870 -0.151 0.000 1.123 384 L CA 1.712 56.423 54.840 -0.216 0.000 0.782 384 L CB -1.183 40.751 42.059 -0.209 0.000 0.910 384 L HN 0.766 nan 8.230 nan 0.000 0.442 385 E N -1.781 118.368 120.200 -0.086 0.000 2.489 385 E HA 0.061 4.411 4.350 0.000 0.000 0.204 385 E C 2.006 178.572 176.600 -0.058 0.000 1.006 385 E CA 0.708 57.072 56.400 -0.059 0.000 0.936 385 E CB 0.357 30.042 29.700 -0.026 0.000 1.002 385 E HN 0.509 nan 8.360 nan 0.000 0.488 386 S N 0.132 115.789 115.700 -0.071 0.000 2.470 386 S HA 0.107 4.577 4.470 0.000 0.000 0.222 386 S C 1.789 176.289 174.600 -0.167 0.000 1.024 386 S CA -0.006 58.155 58.200 -0.065 0.000 0.931 386 S CB -0.206 63.001 63.200 0.012 0.000 0.791 386 S HN 0.108 nan 8.310 nan 0.000 0.513 387 L N 0.752 121.819 121.223 -0.259 0.000 2.629 387 L HA 0.350 4.690 4.340 0.000 0.000 0.230 387 L C 2.215 178.943 176.870 -0.236 0.000 1.151 387 L CA 0.000 54.624 54.840 -0.360 0.000 0.924 387 L CB -0.117 41.623 42.059 -0.532 0.000 1.137 387 L HN 0.236 nan 8.230 nan 0.000 0.457 388 K N 1.052 121.363 120.400 -0.148 0.000 2.001 388 K HA -0.104 4.216 4.320 0.000 0.000 0.208 388 K C -0.467 176.092 176.600 -0.068 0.000 1.048 388 K CA 1.258 57.492 56.287 -0.088 0.000 0.932 388 K CB -0.539 31.929 32.500 -0.053 0.000 0.715 388 K HN 0.121 nan 8.250 nan 0.000 0.437 389 P HA -0.232 nan 4.420 nan 0.000 0.214 389 P C 1.423 178.680 177.300 -0.070 0.000 1.163 389 P CA 1.147 64.252 63.100 0.009 0.000 0.889 389 P CB -0.041 31.724 31.700 0.108 0.000 0.790 390 C N -1.181 117.935 119.300 -0.307 0.000 2.413 390 C HA -0.138 4.322 4.460 0.000 0.000 0.277 390 C C 2.522 177.343 174.990 -0.282 0.000 1.228 390 C CA 0.730 59.317 59.018 -0.718 0.000 1.731 390 C CB -1.902 25.274 27.740 -0.940 0.000 2.042 390 C HN 0.105 nan 8.230 nan 0.000 0.468 391 L N 0.689 121.810 121.223 -0.171 0.000 2.079 391 L HA -0.129 4.211 4.340 0.000 0.000 0.210 391 L C 2.360 179.254 176.870 0.039 0.000 1.081 391 L CA 2.083 56.902 54.840 -0.036 0.000 0.752 391 L CB -0.780 41.277 42.059 -0.004 0.000 0.896 391 L HN 0.278 nan 8.230 nan 0.000 0.433 392 M N -1.152 118.458 119.600 0.016 0.000 2.159 392 M HA -0.162 4.318 4.480 0.000 0.000 0.263 392 M C 1.896 178.245 176.300 0.081 0.000 1.063 392 M CA 1.383 56.719 55.300 0.061 0.000 1.110 392 M CB -1.304 31.316 32.600 0.033 0.000 1.374 392 M HN 0.241 nan 8.290 nan 0.000 0.411 393 D N -0.055 120.367 120.400 0.037 0.000 2.120 393 D HA -0.074 4.566 4.640 0.000 0.000 0.202 393 D C 2.089 178.496 176.300 0.178 0.000 0.972 393 D CA 0.738 54.769 54.000 0.052 0.000 0.837 393 D CB -0.316 40.430 40.800 -0.089 0.000 0.989 393 D HN 0.158 nan 8.370 nan 0.000 0.469 394 L N 0.986 122.324 121.223 0.193 0.000 2.079 394 L HA -0.181 4.159 4.340 0.000 0.000 0.210 394 L C 2.191 179.170 176.870 0.181 0.000 1.081 394 L CA 1.745 56.694 54.840 0.182 0.000 0.752 394 L CB -0.703 41.397 42.059 0.069 0.000 0.896 394 L HN 0.219 nan 8.230 nan 0.000 0.433 395 H N -1.847 117.282 119.070 0.097 0.000 2.389 395 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 395 H C 1.930 177.323 175.328 0.109 0.000 1.081 395 H CA 1.205 57.325 56.048 0.120 0.000 1.345 395 H CB 0.536 30.330 29.762 0.053 0.000 1.393 395 H HN 0.359 nan 8.280 nan 0.000 0.520 396 Q N 0.112 119.912 119.800 -0.001 0.000 2.016 396 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 396 Q C 2.408 178.408 176.000 -0.000 0.000 0.978 396 Q CA 1.568 57.340 55.803 -0.052 0.000 0.833 396 Q CB -0.885 27.861 28.738 0.014 0.000 0.895 396 Q HN 0.436 nan 8.270 nan 0.000 0.427 397 T N 1.195 115.801 114.554 0.087 0.000 2.653 397 T HA -0.207 4.143 4.350 0.000 0.000 0.268 397 T C 1.544 176.306 174.700 0.104 0.000 1.035 397 T CA 1.613 63.779 62.100 0.109 0.000 1.154 397 T CB -0.482 68.465 68.868 0.132 0.000 0.862 397 T HN 0.252 nan 8.240 nan 0.000 0.441 398 Y N 1.833 122.086 120.300 -0.078 0.000 2.097 398 Y HA -0.086 4.465 4.550 0.000 0.000 0.282 398 Y C 2.167 178.027 175.900 -0.065 0.000 1.152 398 Y CA 0.892 58.952 58.100 -0.066 0.000 1.136 398 Y CB -1.007 37.417 38.460 -0.059 0.000 0.975 398 Y HN 0.193 nan 8.280 nan 0.000 0.498 399 L N -0.333 120.823 121.223 -0.112 0.000 2.079 399 L HA -0.236 4.104 4.340 0.000 0.000 0.210 399 L C 1.840 178.670 176.870 -0.068 0.000 1.081 399 L CA 1.762 56.474 54.840 -0.214 0.000 0.752 399 L CB -0.431 41.433 42.059 -0.325 0.000 0.896 399 L HN 0.036 nan 8.230 nan 0.000 0.433 400 K N -0.228 120.168 120.400 -0.006 0.000 2.404 400 K HA 0.192 4.512 4.320 0.000 0.000 0.194 400 K C 1.852 178.508 176.600 0.092 0.000 1.023 400 K CA 0.555 56.859 56.287 0.028 0.000 1.094 400 K CB -0.061 32.449 32.500 0.016 0.000 0.841 400 K HN 0.124 nan 8.250 nan 0.000 0.523 401 A N 2.140 125.040 122.820 0.135 0.000 1.915 401 A HA -0.180 4.140 4.320 0.000 0.000 0.220 401 A C -0.547 177.134 177.584 0.162 0.000 1.198 401 A CA 1.699 53.846 52.037 0.184 0.000 0.647 401 A CB -1.565 17.607 19.000 0.286 0.000 0.825 401 A HN 0.182 nan 8.150 nan 0.000 0.456 402 P HA -0.196 nan 4.420 nan 0.000 0.216 402 P C 1.077 178.428 177.300 0.084 0.000 1.154 402 P CA 1.722 64.874 63.100 0.087 0.000 0.865 402 P CB -0.093 31.638 31.700 0.052 0.000 0.789 403 Q N -1.865 117.984 119.800 0.081 0.000 2.211 403 Q HA 0.044 4.384 4.340 0.000 0.000 0.231 403 Q C -0.029 176.031 176.000 0.100 0.000 0.865 403 Q CA -0.048 55.797 55.803 0.070 0.000 0.997 403 Q CB -0.517 28.240 28.738 0.032 0.000 1.101 403 Q HN 0.340 nan 8.270 nan 0.000 0.468 404 H N 0.727 119.816 119.070 0.033 0.000 2.525 404 H HA 0.393 4.949 4.556 0.000 0.000 0.339 404 H C 0.699 176.047 175.328 0.032 0.000 1.109 404 H CA 0.475 56.542 56.048 0.031 0.000 1.352 404 H CB 1.752 31.533 29.762 0.032 0.000 1.461 404 H HN 0.159 nan 8.280 nan 0.000 0.533 405 A N 4.453 127.544 122.820 0.453 0.000 1.948 405 A HA -0.178 4.142 4.320 0.000 0.000 0.220 405 A C 0.974 178.682 177.584 0.208 0.000 1.177 405 A CA 1.149 53.346 52.037 0.267 0.000 0.636 405 A CB -0.214 18.909 19.000 0.205 0.000 0.815 405 A HN 0.667 nan 8.150 nan 0.000 0.449 406 Q N -0.377 119.533 119.800 0.185 0.000 2.267 406 Q HA 0.423 4.763 4.340 0.000 0.000 0.255 406 Q C 0.199 176.155 176.000 -0.074 0.000 0.923 406 Q CA 0.244 56.004 55.803 -0.072 0.000 0.925 406 Q CB 1.242 29.799 28.738 -0.303 0.000 1.195 406 Q HN 0.444 nan 8.270 nan 0.000 0.417 407 Q N 0.607 120.404 119.800 -0.005 0.000 2.073 407 Q HA 0.185 4.525 4.340 0.000 0.000 0.215 407 Q C 0.485 176.512 176.000 0.045 0.000 0.776 407 Q CA 0.055 55.876 55.803 0.029 0.000 1.008 407 Q CB 0.893 29.662 28.738 0.053 0.000 1.196 407 Q HN 0.534 nan 8.270 nan 0.000 0.458 408 S N 0.875 116.594 115.700 0.032 0.000 2.423 408 S HA -0.004 4.466 4.470 0.000 0.000 0.231 408 S C 1.899 176.546 174.600 0.078 0.000 1.014 408 S CA 0.807 59.033 58.200 0.044 0.000 0.965 408 S CB -0.005 63.212 63.200 0.029 0.000 0.785 408 S HN 0.360 nan 8.310 nan 0.000 0.495 409 I N 0.842 121.470 120.570 0.097 0.000 2.500 409 I HA -0.079 4.091 4.170 0.000 0.000 0.252 409 I C 2.582 178.914 176.117 0.359 0.000 1.142 409 I CA 0.864 62.294 61.300 0.217 0.000 1.451 409 I CB -0.281 37.776 38.000 0.096 0.000 1.093 409 I HN 0.154 nan 8.210 nan 0.000 0.430 410 R N 0.684 121.336 120.500 0.253 0.000 2.062 410 R HA -0.104 4.236 4.340 0.000 0.000 0.229 410 R C 2.318 178.681 176.300 0.105 0.000 1.128 410 R CA 1.006 57.217 56.100 0.185 0.000 0.960 410 R CB -0.092 30.291 30.300 0.140 0.000 0.855 410 R HN 0.247 nan 8.270 nan 0.000 0.432 411 E N 1.085 121.340 120.200 0.091 0.000 2.012 411 E HA -0.242 4.108 4.350 0.000 0.000 0.197 411 E C 1.723 178.355 176.600 0.054 0.000 1.007 411 E CA 1.235 57.669 56.400 0.056 0.000 0.816 411 E CB -0.376 29.350 29.700 0.043 0.000 0.762 411 E HN 0.231 nan 8.360 nan 0.000 0.451 412 K N -0.086 120.350 120.400 0.060 0.000 2.218 412 K HA -0.190 4.130 4.320 0.000 0.000 0.205 412 K C 1.251 177.785 176.600 -0.109 0.000 1.046 412 K CA 1.247 57.529 56.287 -0.008 0.000 0.933 412 K CB -0.150 32.327 32.500 -0.039 0.000 0.728 412 K HN 0.154 nan 8.250 nan 0.000 0.454 413 Y N 0.158 120.432 120.300 -0.043 0.000 2.468 413 Y HA 0.159 4.709 4.550 0.000 0.000 0.268 413 Y C 1.366 177.221 175.900 -0.075 0.000 1.177 413 Y CA 0.013 58.051 58.100 -0.103 0.000 1.265 413 Y CB 0.679 38.974 38.460 -0.275 0.000 1.103 413 Y HN -0.015 nan 8.280 nan 0.000 0.522 414 K N 0.080 120.508 120.400 0.047 0.000 2.262 414 K HA -0.049 4.271 4.320 0.000 0.000 0.200 414 K C 0.857 177.474 176.600 0.028 0.000 1.049 414 K CA 0.026 56.325 56.287 0.019 0.000 0.979 414 K CB 0.026 32.531 32.500 0.009 0.000 0.773 414 K HN 0.173 nan 8.250 nan 0.000 0.474 415 N N 1.294 120.016 118.700 0.037 0.000 2.181 415 N HA -0.117 4.623 4.740 0.000 0.000 0.251 415 N C 0.344 175.812 175.510 -0.070 0.000 1.234 415 N CA 0.459 53.506 53.050 -0.004 0.000 0.835 415 N CB 0.855 39.358 38.487 0.027 0.000 1.082 415 N HN -0.013 nan 8.380 nan 0.000 0.460 416 S N 3.156 118.773 115.700 -0.138 0.000 2.400 416 S HA -0.162 4.308 4.470 0.000 0.000 0.232 416 S C 1.517 175.885 174.600 -0.386 0.000 1.025 416 S CA 1.089 59.173 58.200 -0.193 0.000 0.993 416 S CB -0.057 63.056 63.200 -0.145 0.000 0.808 416 S HN 0.725 nan 8.310 nan 0.000 0.478 417 K N -0.228 119.865 120.400 -0.512 0.000 2.458 417 K HA 0.060 4.380 4.320 0.000 0.000 0.194 417 K C -0.143 175.906 176.600 -0.919 0.000 1.024 417 K CA 0.356 56.209 56.287 -0.724 0.000 1.108 417 K CB 0.094 32.165 32.500 -0.714 0.000 0.846 417 K HN 0.385 nan 8.250 nan 0.000 0.518 418 Y N -0.651 119.407 120.300 -0.404 0.000 2.626 418 Y HA 0.162 4.712 4.550 0.000 0.000 0.248 418 Y C -0.753 175.154 175.900 0.011 0.000 1.147 418 Y CA -0.914 57.093 58.100 -0.155 0.000 1.219 418 Y CB -0.063 38.265 38.460 -0.220 0.000 1.279 418 Y HN 0.170 nan 8.280 nan 0.000 0.541 419 H N -1.046 118.083 119.070 0.099 0.000 2.592 419 H HA -0.119 4.437 4.556 -0.000 0.000 0.323 419 H C 1.628 176.995 175.328 0.064 0.000 1.117 419 H CA 0.501 56.585 56.048 0.061 0.000 1.120 419 H CB -1.575 28.221 29.762 0.057 0.000 1.561 419 H HN 0.537 nan 8.280 nan 0.000 0.409 420 G N 0.044 108.909 108.800 0.108 0.000 2.483 420 G HA2 -0.334 3.626 3.960 0.000 0.000 0.309 420 G HA3 -0.334 3.626 3.960 0.000 0.000 0.309 420 G C 1.437 176.359 174.900 0.036 0.000 0.908 420 G CA 1.239 46.375 45.100 0.061 0.000 0.943 420 G HN 1.152 nan 8.290 nan 0.000 0.511 421 V N -1.740 118.217 119.914 0.071 0.000 2.546 421 V HA -0.230 3.890 4.120 0.000 0.000 0.254 421 V C 2.839 178.793 176.094 -0.233 0.000 1.076 421 V CA 2.706 64.999 62.300 -0.012 0.000 1.087 421 V CB -1.098 30.763 31.823 0.062 0.000 0.674 421 V HN 1.011 nan 8.190 nan 0.000 0.470 422 S N 1.513 116.963 115.700 -0.416 0.000 2.382 422 S HA -0.116 4.354 4.470 0.000 0.000 0.228 422 S C 1.892 176.381 174.600 -0.185 0.000 1.027 422 S CA 1.849 59.694 58.200 -0.591 0.000 0.991 422 S CB -0.982 61.938 63.200 -0.467 0.000 0.823 422 S HN 0.620 nan 8.310 nan 0.000 0.469 423 L N 0.956 122.123 121.223 -0.092 0.000 2.265 423 L HA 0.121 4.461 4.340 0.000 0.000 0.215 423 L C 1.237 178.102 176.870 -0.007 0.000 1.117 423 L CA 0.254 55.077 54.840 -0.028 0.000 0.782 423 L CB -0.823 41.230 42.059 -0.010 0.000 0.914 423 L HN 0.286 nan 8.230 nan 0.000 0.441 424 L N 0.190 121.415 121.223 0.003 0.000 2.472 424 L HA -0.045 4.295 4.340 0.000 0.000 0.273 424 L C 0.586 177.467 176.870 0.017 0.000 1.254 424 L CA 0.305 55.166 54.840 0.033 0.000 0.823 424 L CB 0.008 42.116 42.059 0.082 0.000 1.096 424 L HN 0.219 nan 8.230 nan 0.000 0.521 425 N N 1.913 120.606 118.700 -0.011 0.000 2.444 425 N HA 0.337 5.077 4.740 0.000 0.000 0.262 425 N C -2.362 173.051 175.510 -0.161 0.000 0.974 425 N CA -1.153 51.849 53.050 -0.079 0.000 0.933 425 N CB 1.690 40.144 38.487 -0.055 0.000 1.137 425 N HN 0.352 nan 8.380 nan 0.000 0.498 426 P HA 0.300 nan 4.420 nan 0.000 0.275 426 P C -2.716 174.403 177.300 -0.301 0.000 1.228 426 P CA -1.134 61.561 63.100 -0.675 0.000 0.786 426 P CB 0.077 30.982 31.700 -1.326 0.000 0.927 427 P HA -0.004 nan 4.420 nan 0.000 0.266 427 P C 1.021 178.334 177.300 0.021 0.000 1.195 427 P CA 0.177 63.169 63.100 -0.180 0.000 0.768 427 P CB 0.339 31.727 31.700 -0.519 0.000 0.838 428 E N 1.009 121.203 120.200 -0.010 0.000 2.158 428 E HA -0.041 4.309 4.350 0.000 0.000 0.191 428 E C 0.435 177.094 176.600 0.099 0.000 0.982 428 E CA 0.651 57.077 56.400 0.043 0.000 0.823 428 E CB -0.184 29.523 29.700 0.011 0.000 0.766 428 E HN 0.521 nan 8.360 nan 0.000 0.468 429 T N -3.092 111.463 114.554 0.002 0.000 2.838 429 T HA 0.525 4.875 4.350 0.000 0.000 0.292 429 T C 0.335 174.968 174.700 -0.111 0.000 1.113 429 T CA -0.925 61.156 62.100 -0.031 0.000 1.008 429 T CB 1.648 70.535 68.868 0.031 0.000 1.259 429 T HN 0.060 nan 8.240 nan 0.000 0.520 430 L N -0.348 120.856 121.223 -0.032 0.000 2.663 430 L HA 0.428 4.768 4.340 0.000 0.000 0.218 430 L C -0.045 176.958 176.870 0.222 0.000 1.043 430 L CA -0.345 54.603 54.840 0.179 0.000 0.876 430 L CB -0.077 42.004 42.059 0.037 0.000 1.263 430 L HN 0.749 nan 8.230 nan 0.000 0.486 431 N N 1.436 120.195 118.700 0.099 0.000 2.681 431 N HA -0.143 4.597 4.740 0.000 0.000 0.259 431 N C -0.611 174.933 175.510 0.057 0.000 1.066 431 N CA 0.518 53.608 53.050 0.067 0.000 0.717 431 N CB -1.225 37.298 38.487 0.060 0.000 0.885 431 N HN 0.157 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.255 121.223 0.053 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.860 54.840 0.033 0.000 0.813 432 L CB 0.000 42.077 42.059 0.030 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502