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 2wfy_1_D DATA FIRST_RESID 173 DATA SEQUENCE NEVPDYHEDI HTYLREMEVK CKPKVGYMKK QPDITNSMRA ILVDWLVEVG DATA SEQUENCE EEYKLQNETL HLAVNYIDRF LSSMSVLRGK LQLVGTAAML LASKFEEIYP DATA SEQUENCE PEVAEFVYIT DDTYTKKQVL RMEHLVLKVL TFDLAAPTVN QFLTQYFLHQ DATA SEQUENCE QPANCKVESL AMFLGELSLI DADPYLKYLP SVIAGAAFHL ALYTVTGQSW DATA SEQUENCE PESLIRKTGY TLESLKPCLM DLHQTYLKAP QHAQQSIREK YKNSKYHGVS DATA SEQUENCE LLNPPETLNL 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 173 N HA 0.000 nan 4.740 nan 0.000 0.220 173 N C 0.000 175.435 175.510 -0.124 0.000 1.280 173 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 173 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 174 E N -1.602 118.535 120.200 -0.106 0.000 2.372 174 E HA -0.102 4.248 4.350 -0.000 0.000 0.254 174 E C -1.827 174.684 176.600 -0.148 0.000 1.102 174 E CA 0.639 56.977 56.400 -0.104 0.000 0.740 174 E CB -1.222 28.431 29.700 -0.078 0.000 1.292 174 E HN 0.794 nan 8.360 nan 0.000 0.394 175 V N 1.733 121.539 119.914 -0.181 0.000 2.483 175 V HA 0.732 4.852 4.120 -0.000 0.000 0.297 175 V C -2.069 173.878 176.094 -0.244 0.000 1.027 175 V CA -1.465 60.675 62.300 -0.267 0.000 0.855 175 V CB 1.442 33.055 31.823 -0.351 0.000 0.995 175 V HN 0.311 nan 8.190 nan 0.000 0.424 176 P HA 0.224 nan 4.420 nan 0.000 0.270 176 P C -0.074 176.934 177.300 -0.487 0.000 1.223 176 P CA 0.088 62.907 63.100 -0.468 0.000 0.785 176 P CB 0.647 31.839 31.700 -0.846 0.000 0.923 177 D N -0.426 119.723 120.400 -0.419 0.000 2.378 177 D HA -0.163 4.477 4.640 -0.000 0.000 0.227 177 D C 1.126 177.365 176.300 -0.101 0.000 1.012 177 D CA 0.795 54.681 54.000 -0.190 0.000 0.905 177 D CB -0.899 39.860 40.800 -0.069 0.000 0.895 177 D HN 0.656 nan 8.370 nan 0.000 0.532 178 Y N -2.858 117.488 120.300 0.078 0.000 2.445 178 Y HA 0.336 4.886 4.550 -0.000 0.000 0.247 178 Y C 2.033 177.995 175.900 0.103 0.000 1.129 178 Y CA -0.580 57.561 58.100 0.068 0.000 1.251 178 Y CB -0.717 37.765 38.460 0.038 0.000 1.176 178 Y HN 0.080 nan 8.280 nan 0.000 0.522 179 H N 1.376 120.415 119.070 -0.052 0.000 2.353 179 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 179 H C 2.127 177.528 175.328 0.123 0.000 1.090 179 H CA 2.267 58.361 56.048 0.077 0.000 1.327 179 H CB 0.136 29.864 29.762 -0.056 0.000 1.383 179 H HN 0.496 nan 8.280 nan 0.000 0.508 180 E N -0.388 119.948 120.200 0.227 0.000 2.150 180 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 180 E C 1.384 178.074 176.600 0.151 0.000 0.985 180 E CA 1.168 57.673 56.400 0.175 0.000 0.814 180 E CB 0.089 29.877 29.700 0.147 0.000 0.752 180 E HN 0.581 nan 8.360 nan 0.000 0.466 181 D N 0.248 120.736 120.400 0.147 0.000 2.117 181 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 181 D C 1.978 178.367 176.300 0.148 0.000 0.982 181 D CA 0.739 54.823 54.000 0.140 0.000 0.828 181 D CB -0.055 40.825 40.800 0.135 0.000 0.967 181 D HN 0.273 nan 8.370 nan 0.000 0.464 182 I N 0.544 121.194 120.570 0.135 0.000 2.179 182 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 182 I C 2.506 178.660 176.117 0.062 0.000 1.088 182 I CA 0.991 62.353 61.300 0.103 0.000 1.357 182 I CB -0.274 37.762 38.000 0.060 0.000 1.051 182 I HN 0.156 nan 8.210 nan 0.000 0.409 183 H N 0.889 119.917 119.070 -0.070 0.000 2.387 183 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 183 H C 2.068 177.442 175.328 0.076 0.000 1.099 183 H CA 2.075 58.102 56.048 -0.035 0.000 1.315 183 H CB 0.023 29.758 29.762 -0.045 0.000 1.380 183 H HN 0.239 nan 8.280 nan 0.000 0.513 184 T N 0.324 114.973 114.554 0.158 0.000 2.746 184 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 184 T C 1.725 176.478 174.700 0.087 0.000 1.039 184 T CA 1.462 63.635 62.100 0.121 0.000 1.142 184 T CB -0.625 68.336 68.868 0.154 0.000 0.866 184 T HN 0.414 nan 8.240 nan 0.000 0.444 185 Y N 1.430 121.726 120.300 -0.007 0.000 2.263 185 Y HA 0.104 4.654 4.550 -0.000 0.000 0.292 185 Y C 1.928 177.813 175.900 -0.025 0.000 1.130 185 Y CA 0.699 58.794 58.100 -0.009 0.000 1.179 185 Y CB -0.445 38.011 38.460 -0.006 0.000 0.998 185 Y HN 0.123 nan 8.280 nan 0.000 0.532 186 L N -0.429 120.706 121.223 -0.147 0.000 2.141 186 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 186 L C 2.451 179.303 176.870 -0.029 0.000 1.094 186 L CA 0.912 55.628 54.840 -0.207 0.000 0.763 186 L CB -0.394 41.444 42.059 -0.368 0.000 0.908 186 L HN 0.073 nan 8.230 nan 0.000 0.437 187 R N -0.044 120.439 120.500 -0.029 0.000 2.189 187 R HA -0.139 4.201 4.340 -0.000 0.000 0.218 187 R C 1.922 178.205 176.300 -0.028 0.000 1.074 187 R CA 0.857 56.957 56.100 0.000 0.000 0.991 187 R CB -0.205 30.052 30.300 -0.073 0.000 0.883 187 R HN 0.496 nan 8.270 nan 0.000 0.457 188 E N -0.233 119.918 120.200 -0.081 0.000 2.170 188 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 188 E C 1.477 177.990 176.600 -0.144 0.000 0.981 188 E CA 0.415 56.763 56.400 -0.086 0.000 0.830 188 E CB 0.285 29.952 29.700 -0.056 0.000 0.775 188 E HN 0.026 nan 8.360 nan 0.000 0.470 189 M N 1.030 120.472 119.600 -0.262 0.000 2.388 189 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 189 M C 1.954 178.195 176.300 -0.098 0.000 1.088 189 M CA 1.064 56.213 55.300 -0.252 0.000 1.134 189 M CB -0.590 31.747 32.600 -0.439 0.000 1.384 189 M HN 0.213 nan 8.290 nan 0.000 0.447 190 E N -0.030 120.150 120.200 -0.032 0.000 2.338 190 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 190 E C 1.564 178.169 176.600 0.010 0.000 1.007 190 E CA 1.077 57.495 56.400 0.029 0.000 0.849 190 E CB -0.281 29.478 29.700 0.097 0.000 0.774 190 E HN 0.270 nan 8.360 nan 0.000 0.506 191 V N 1.134 121.044 119.914 -0.007 0.000 2.725 191 V HA -0.079 4.040 4.120 -0.000 0.000 0.247 191 V C 2.057 178.147 176.094 -0.006 0.000 1.058 191 V CA 1.363 63.662 62.300 -0.002 0.000 1.080 191 V CB -0.190 31.634 31.823 0.000 0.000 0.713 191 V HN 0.199 nan 8.190 nan 0.000 0.465 192 K N -0.577 119.813 120.400 -0.018 0.000 2.217 192 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 192 K C 1.639 178.233 176.600 -0.009 0.000 1.051 192 K CA 1.276 57.554 56.287 -0.015 0.000 0.952 192 K CB -0.198 32.286 32.500 -0.026 0.000 0.736 192 K HN 0.381 nan 8.250 nan 0.000 0.453 193 C N 1.672 120.968 119.300 -0.006 0.000 2.693 193 C HA 0.178 4.638 4.460 -0.000 0.000 0.286 193 C C 0.663 175.664 174.990 0.019 0.000 1.277 193 C CA -0.726 58.296 59.018 0.007 0.000 1.705 193 C CB -1.086 26.661 27.740 0.012 0.000 1.879 193 C HN 0.237 nan 8.230 nan 0.000 0.607 194 K N 2.196 122.606 120.400 0.016 0.000 2.322 194 K HA 0.230 4.550 4.320 -0.000 0.000 0.283 194 K C -2.300 174.315 176.600 0.024 0.000 1.042 194 K CA -0.871 55.430 56.287 0.024 0.000 0.958 194 K CB 0.625 33.136 32.500 0.017 0.000 0.984 194 K HN 0.115 nan 8.250 nan 0.000 0.473 195 P HA 0.096 nan 4.420 nan 0.000 0.272 195 P C -0.949 176.396 177.300 0.075 0.000 1.230 195 P CA -0.416 62.714 63.100 0.051 0.000 0.788 195 P CB 0.523 32.290 31.700 0.111 0.000 0.949 196 K N 0.241 120.693 120.400 0.085 0.000 2.319 196 K HA 0.059 4.379 4.320 -0.000 0.000 0.265 196 K C 1.182 177.864 176.600 0.136 0.000 1.000 196 K CA -0.004 56.339 56.287 0.095 0.000 0.943 196 K CB -0.062 32.487 32.500 0.082 0.000 0.950 196 K HN 0.105 nan 8.250 nan 0.000 0.485 197 V N 1.177 121.123 119.914 0.052 0.000 2.222 197 V HA -0.127 3.993 4.120 -0.000 0.000 0.240 197 V C 1.409 177.486 176.094 -0.029 0.000 1.040 197 V CA 1.861 64.160 62.300 -0.002 0.000 0.988 197 V CB -0.841 30.958 31.823 -0.041 0.000 0.633 197 V HN 0.895 nan 8.190 nan 0.000 0.452 198 G N -0.563 108.218 108.800 -0.031 0.000 3.741 198 G HA2 0.212 4.172 3.960 -0.000 0.000 0.263 198 G HA3 0.212 4.172 3.960 -0.000 0.000 0.263 198 G C 0.611 175.484 174.900 -0.045 0.000 1.175 198 G CA 0.150 45.205 45.100 -0.076 0.000 1.642 198 G HN 0.685 nan 8.290 nan 0.000 0.644 199 Y N -0.453 119.832 120.300 -0.024 0.000 2.314 199 Y HA 0.086 4.636 4.550 -0.000 0.000 0.293 199 Y C 2.126 178.017 175.900 -0.015 0.000 1.129 199 Y CA 0.732 58.820 58.100 -0.021 0.000 1.201 199 Y CB -0.180 38.270 38.460 -0.018 0.000 0.999 199 Y HN 0.278 nan 8.280 nan 0.000 0.541 200 M N 1.093 120.486 119.600 -0.346 0.000 2.476 200 M HA -0.008 4.472 4.480 -0.000 0.000 0.262 200 M C 1.553 177.819 176.300 -0.057 0.000 1.079 200 M CA 1.355 56.539 55.300 -0.194 0.000 1.104 200 M CB -0.426 31.955 32.600 -0.364 0.000 1.409 200 M HN 0.244 nan 8.290 nan 0.000 0.467 201 K N -0.637 119.728 120.400 -0.060 0.000 2.167 201 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 201 K C 1.266 177.865 176.600 -0.003 0.000 1.052 201 K CA 0.886 57.153 56.287 -0.034 0.000 0.956 201 K CB 0.066 32.540 32.500 -0.043 0.000 0.735 201 K HN 0.301 nan 8.250 nan 0.000 0.451 202 K N 0.694 121.106 120.400 0.021 0.000 2.417 202 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 202 K C 0.140 176.764 176.600 0.040 0.000 1.023 202 K CA 0.071 56.374 56.287 0.027 0.000 1.122 202 K CB 0.423 32.942 32.500 0.031 0.000 0.850 202 K HN -0.056 nan 8.250 nan 0.000 0.521 203 Q N 1.112 120.946 119.800 0.056 0.000 2.398 203 Q HA 0.148 4.488 4.340 -0.000 0.000 0.251 203 Q C -2.159 173.864 176.000 0.039 0.000 0.999 203 Q CA -2.225 53.617 55.803 0.066 0.000 0.874 203 Q CB 1.397 30.213 28.738 0.130 0.000 1.215 203 Q HN -0.125 nan 8.270 nan 0.000 0.470 204 P HA -0.034 nan 4.420 nan 0.000 0.221 204 P C -0.093 177.218 177.300 0.018 0.000 1.150 204 P CA 0.936 64.046 63.100 0.017 0.000 0.800 204 P CB 0.496 32.203 31.700 0.012 0.000 0.787 205 D N -1.450 118.966 120.400 0.026 0.000 2.441 205 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 205 D C 0.640 176.959 176.300 0.031 0.000 1.102 205 D CA -0.088 53.927 54.000 0.025 0.000 0.840 205 D CB 0.359 41.175 40.800 0.026 0.000 0.990 205 D HN 0.137 nan 8.370 nan 0.000 0.505 206 I N -3.654 116.940 120.570 0.040 0.000 3.206 206 I HA 0.676 4.846 4.170 -0.000 0.000 0.313 206 I C -0.708 175.431 176.117 0.036 0.000 1.103 206 I CA -0.705 60.623 61.300 0.047 0.000 0.985 206 I CB 2.479 40.523 38.000 0.073 0.000 1.240 206 I HN -0.373 nan 8.210 nan 0.000 0.464 207 T N 0.690 115.263 114.554 0.032 0.000 2.894 207 T HA 0.297 4.647 4.350 -0.000 0.000 0.309 207 T C 0.370 175.074 174.700 0.006 0.000 1.208 207 T CA -0.506 61.598 62.100 0.007 0.000 1.016 207 T CB 1.854 70.725 68.868 0.006 0.000 1.192 207 T HN 0.760 nan 8.240 nan 0.000 0.491 208 N N 0.592 119.277 118.700 -0.026 0.000 2.132 208 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 208 N C 1.772 177.295 175.510 0.020 0.000 1.015 208 N CA 1.285 54.325 53.050 -0.018 0.000 0.864 208 N CB 0.031 38.493 38.487 -0.041 0.000 1.006 208 N HN 0.309 nan 8.380 nan 0.000 0.430 209 S N 0.691 116.402 115.700 0.018 0.000 2.368 209 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 209 S C 1.907 176.533 174.600 0.043 0.000 1.029 209 S CA 1.009 59.226 58.200 0.029 0.000 0.988 209 S CB -0.077 63.130 63.200 0.012 0.000 0.838 209 S HN 0.299 nan 8.310 nan 0.000 0.462 210 M N 0.704 120.327 119.600 0.039 0.000 2.175 210 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 210 M C 2.341 178.683 176.300 0.070 0.000 1.063 210 M CA 1.111 56.440 55.300 0.049 0.000 1.119 210 M CB -0.326 32.300 32.600 0.043 0.000 1.377 210 M HN 0.172 nan 8.290 nan 0.000 0.415 211 R N 0.994 121.539 120.500 0.075 0.000 2.081 211 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 211 R C 2.197 178.554 176.300 0.095 0.000 1.131 211 R CA 1.596 57.754 56.100 0.096 0.000 0.960 211 R CB -0.290 30.070 30.300 0.100 0.000 0.856 211 R HN 0.347 nan 8.270 nan 0.000 0.436 212 A N 1.272 124.146 122.820 0.089 0.000 1.948 212 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 212 A C 2.154 179.808 177.584 0.116 0.000 1.177 212 A CA 1.600 53.701 52.037 0.106 0.000 0.636 212 A CB -0.521 18.564 19.000 0.142 0.000 0.815 212 A HN 0.398 nan 8.150 nan 0.000 0.449 213 I N -1.183 119.453 120.570 0.109 0.000 2.252 213 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 213 I C 2.426 178.641 176.117 0.164 0.000 1.102 213 I CA 1.074 62.444 61.300 0.118 0.000 1.385 213 I CB -0.251 37.796 38.000 0.078 0.000 1.064 213 I HN 0.405 nan 8.210 nan 0.000 0.414 214 L N 0.574 121.891 121.223 0.158 0.000 1.994 214 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 214 L C 2.428 179.460 176.870 0.270 0.000 1.071 214 L CA 1.807 56.788 54.840 0.235 0.000 0.745 214 L CB -0.488 41.680 42.059 0.182 0.000 0.892 214 L HN -0.045 nan 8.230 nan 0.000 0.431 215 V N -0.019 119.991 119.914 0.159 0.000 2.287 215 V HA -0.347 3.772 4.120 -0.000 0.000 0.248 215 V C 2.326 178.473 176.094 0.089 0.000 1.053 215 V CA 2.163 64.518 62.300 0.092 0.000 1.027 215 V CB -0.881 30.961 31.823 0.032 0.000 0.646 215 V HN 0.604 nan 8.190 nan 0.000 0.447 216 D N -1.452 119.018 120.400 0.115 0.000 2.144 216 D HA -0.263 4.377 4.640 -0.000 0.000 0.199 216 D C 1.877 178.275 176.300 0.163 0.000 0.984 216 D CA 1.330 55.396 54.000 0.110 0.000 0.834 216 D CB -0.214 40.657 40.800 0.119 0.000 0.955 216 D HN 0.561 nan 8.370 nan 0.000 0.465 217 W N 0.826 122.155 121.300 0.048 0.000 2.374 217 W HA -0.090 4.570 4.660 -0.000 0.000 0.288 217 W C 1.523 178.084 176.519 0.070 0.000 1.218 217 W CA 1.138 58.518 57.345 0.059 0.000 1.245 217 W CB -0.262 29.235 29.460 0.061 0.000 1.126 217 W HN 0.043 nan 8.180 nan 0.000 0.545 218 L N -0.433 120.737 121.223 -0.089 0.000 2.093 218 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 218 L C 2.306 179.064 176.870 -0.187 0.000 1.085 218 L CA 0.973 55.654 54.840 -0.266 0.000 0.755 218 L CB -1.248 40.759 42.059 -0.087 0.000 0.904 218 L HN -0.173 nan 8.230 nan 0.000 0.435 219 V N 0.186 120.050 119.914 -0.083 0.000 2.282 219 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 219 V C 2.436 178.500 176.094 -0.050 0.000 1.057 219 V CA 2.025 64.301 62.300 -0.040 0.000 1.032 219 V CB -0.597 31.228 31.823 0.003 0.000 0.645 219 V HN 0.499 nan 8.190 nan 0.000 0.447 220 E N -0.027 120.128 120.200 -0.075 0.000 2.058 220 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 220 E C 2.280 178.807 176.600 -0.122 0.000 0.997 220 E CA 1.666 58.022 56.400 -0.073 0.000 0.801 220 E CB -0.398 29.276 29.700 -0.044 0.000 0.746 220 E HN 0.485 nan 8.360 nan 0.000 0.450 221 V N 1.329 121.074 119.914 -0.282 0.000 2.332 221 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 221 V C 2.431 178.522 176.094 -0.004 0.000 1.055 221 V CA 2.073 64.248 62.300 -0.208 0.000 1.038 221 V CB -1.198 30.321 31.823 -0.506 0.000 0.651 221 V HN 0.427 nan 8.190 nan 0.000 0.450 222 G N -0.478 108.303 108.800 -0.032 0.000 2.459 222 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 222 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 222 G C 1.487 176.419 174.900 0.052 0.000 1.183 222 G CA 0.841 45.964 45.100 0.039 0.000 0.776 222 G HN 0.479 nan 8.290 nan 0.000 0.552 223 E N 0.409 120.622 120.200 0.022 0.000 2.085 223 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 223 E C 2.369 178.960 176.600 -0.016 0.000 0.994 223 E CA 1.450 57.860 56.400 0.016 0.000 0.801 223 E CB -0.239 29.468 29.700 0.012 0.000 0.743 223 E HN 0.660 nan 8.360 nan 0.000 0.453 224 E N -0.213 119.957 120.200 -0.050 0.000 2.106 224 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 224 E C 1.102 177.522 176.600 -0.299 0.000 0.984 224 E CA 1.032 57.327 56.400 -0.175 0.000 0.806 224 E CB -0.187 29.393 29.700 -0.200 0.000 0.750 224 E HN 0.286 nan 8.360 nan 0.000 0.458 225 Y N 0.377 120.646 120.300 -0.052 0.000 2.485 225 Y HA 0.342 4.892 4.550 0.000 0.000 0.260 225 Y C -0.256 175.634 175.900 -0.017 0.000 1.173 225 Y CA -0.082 57.986 58.100 -0.052 0.000 1.252 225 Y CB 0.331 38.726 38.460 -0.109 0.000 1.123 225 Y HN -0.148 nan 8.280 nan 0.000 0.524 226 K N 0.841 121.288 120.400 0.079 0.000 3.244 226 K HA -0.193 4.127 4.320 -0.000 0.000 0.270 226 K C -0.865 175.793 176.600 0.096 0.000 1.016 226 K CA 0.175 56.503 56.287 0.068 0.000 0.754 226 K CB -1.825 30.701 32.500 0.045 0.000 1.326 226 K HN 0.338 nan 8.250 nan 0.000 0.465 227 L N 1.044 122.331 121.223 0.107 0.000 2.421 227 L HA 0.203 4.543 4.340 -0.000 0.000 0.263 227 L C 1.213 178.145 176.870 0.104 0.000 1.122 227 L CA -1.029 53.877 54.840 0.110 0.000 0.804 227 L CB 0.626 42.753 42.059 0.114 0.000 1.150 227 L HN 0.155 nan 8.230 nan 0.000 0.457 228 Q N 1.282 121.143 119.800 0.102 0.000 2.386 228 Q HA -0.015 4.325 4.340 -0.000 0.000 0.282 228 Q C 0.635 176.709 176.000 0.123 0.000 1.050 228 Q CA 0.107 55.974 55.803 0.106 0.000 0.918 228 Q CB 0.314 29.107 28.738 0.092 0.000 1.266 228 Q HN 0.452 nan 8.270 nan 0.000 0.423 229 N N 1.676 120.464 118.700 0.146 0.000 2.223 229 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 229 N C 1.428 177.067 175.510 0.216 0.000 1.016 229 N CA 1.130 54.295 53.050 0.191 0.000 0.863 229 N CB 0.050 38.666 38.487 0.215 0.000 0.983 229 N HN 0.584 nan 8.380 nan 0.000 0.429 230 E N 0.596 120.870 120.200 0.123 0.000 2.077 230 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 230 E C 1.452 178.115 176.600 0.105 0.000 0.989 230 E CA 1.601 58.054 56.400 0.087 0.000 0.800 230 E CB -0.426 29.302 29.700 0.046 0.000 0.746 230 E HN 0.259 nan 8.360 nan 0.000 0.452 231 T N 1.144 115.757 114.554 0.099 0.000 2.721 231 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 231 T C 1.805 176.519 174.700 0.024 0.000 1.038 231 T CA 1.413 63.559 62.100 0.076 0.000 1.145 231 T CB -0.342 68.584 68.868 0.097 0.000 0.858 231 T HN 0.188 nan 8.240 nan 0.000 0.459 232 L N -0.437 120.816 121.223 0.051 0.000 2.044 232 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 232 L C 2.564 179.384 176.870 -0.083 0.000 1.075 232 L CA 1.573 56.404 54.840 -0.015 0.000 0.747 232 L CB -0.258 41.803 42.059 0.004 0.000 0.903 232 L HN 0.267 nan 8.230 nan 0.000 0.435 233 H N -0.435 118.589 119.070 -0.078 0.000 2.387 233 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 233 H C 2.154 177.363 175.328 -0.198 0.000 1.099 233 H CA 2.026 58.011 56.048 -0.104 0.000 1.315 233 H CB -0.138 29.583 29.762 -0.069 0.000 1.380 233 H HN 0.260 nan 8.280 nan 0.000 0.513 234 L N -0.603 120.523 121.223 -0.161 0.000 2.044 234 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 234 L C 2.772 179.089 176.870 -0.922 0.000 1.075 234 L CA 0.814 55.337 54.840 -0.528 0.000 0.747 234 L CB -0.610 41.155 42.059 -0.489 0.000 0.903 234 L HN 0.324 nan 8.230 nan 0.000 0.435 235 A N -0.048 122.429 122.820 -0.572 0.000 1.927 235 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 235 A C 2.300 179.736 177.584 -0.246 0.000 1.185 235 A CA 2.344 54.158 52.037 -0.371 0.000 0.639 235 A CB -1.011 17.900 19.000 -0.149 0.000 0.820 235 A HN 0.238 nan 8.150 nan 0.000 0.451 236 V N 0.986 120.779 119.914 -0.202 0.000 2.548 236 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 236 V C 2.426 178.478 176.094 -0.070 0.000 1.055 236 V CA 1.854 64.092 62.300 -0.104 0.000 1.065 236 V CB -0.967 30.786 31.823 -0.116 0.000 0.681 236 V HN 0.780 nan 8.190 nan 0.000 0.462 237 N N -0.090 118.525 118.700 -0.142 0.000 2.142 237 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 237 N C 1.971 177.520 175.510 0.066 0.000 1.023 237 N CA 1.627 54.645 53.050 -0.054 0.000 0.852 237 N CB -0.113 38.319 38.487 -0.091 0.000 0.998 237 N HN 0.456 nan 8.380 nan 0.000 0.424 238 Y N 1.560 121.837 120.300 -0.039 0.000 2.145 238 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 238 Y C 2.526 178.415 175.900 -0.019 0.000 1.145 238 Y CA 0.293 58.362 58.100 -0.051 0.000 1.148 238 Y CB -0.932 37.473 38.460 -0.092 0.000 0.981 238 Y HN 0.020 nan 8.280 nan 0.000 0.507 239 I N 0.078 120.724 120.570 0.126 0.000 2.127 239 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 239 I C 2.132 178.291 176.117 0.070 0.000 1.075 239 I CA 1.772 63.123 61.300 0.086 0.000 1.334 239 I CB -0.414 37.624 38.000 0.065 0.000 1.040 239 I HN 0.116 nan 8.210 nan 0.000 0.405 240 D N 0.493 120.924 120.400 0.050 0.000 2.158 240 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 240 D C 2.369 178.556 176.300 -0.188 0.000 0.995 240 D CA 1.329 55.317 54.000 -0.020 0.000 0.846 240 D CB -0.189 40.687 40.800 0.126 0.000 0.941 240 D HN 0.275 nan 8.370 nan 0.000 0.456 241 R N -0.747 119.728 120.500 -0.043 0.000 2.073 241 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 241 R C 2.260 178.511 176.300 -0.082 0.000 1.120 241 R CA 0.528 56.593 56.100 -0.058 0.000 0.967 241 R CB -0.401 29.911 30.300 0.020 0.000 0.862 241 R HN 0.145 nan 8.270 nan 0.000 0.436 242 F N 1.258 121.116 119.950 -0.154 0.000 2.069 242 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 242 F C 1.688 177.362 175.800 -0.210 0.000 1.113 242 F CA 1.540 59.447 58.000 -0.156 0.000 1.214 242 F CB -0.073 38.859 39.000 -0.112 0.000 0.978 242 F HN -0.077 nan 8.300 nan 0.000 0.474 243 L N -0.699 120.440 121.223 -0.140 0.000 2.456 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 243 L C 2.128 178.664 176.870 -0.557 0.000 1.148 243 L CA 0.681 55.333 54.840 -0.313 0.000 0.825 243 L CB -0.725 41.164 42.059 -0.284 0.000 0.937 243 L HN 0.081 nan 8.230 nan 0.000 0.450 244 S N -0.703 114.641 115.700 -0.594 0.000 2.489 244 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 244 S C 1.840 176.301 174.600 -0.231 0.000 0.995 244 S CA 1.181 59.137 58.200 -0.406 0.000 0.934 244 S CB 0.087 63.117 63.200 -0.284 0.000 0.771 244 S HN 0.625 nan 8.310 nan 0.000 0.522 245 S N -0.601 114.927 115.700 -0.287 0.000 2.733 245 S HA 0.447 4.917 4.470 -0.000 0.000 0.247 245 S C 0.153 174.578 174.600 -0.291 0.000 1.043 245 S CA -0.467 57.586 58.200 -0.246 0.000 1.066 245 S CB 0.188 63.250 63.200 -0.229 0.000 1.045 245 S HN 0.196 nan 8.310 nan 0.000 0.586 246 M N 1.902 121.271 119.600 -0.385 0.000 2.327 246 M HA 0.434 4.914 4.480 -0.000 0.000 0.298 246 M C -0.977 175.211 176.300 -0.187 0.000 1.065 246 M CA -0.295 54.792 55.300 -0.354 0.000 0.916 246 M CB 2.345 34.567 32.600 -0.630 0.000 1.630 246 M HN -0.056 nan 8.290 nan 0.000 0.442 247 S N 2.163 117.803 115.700 -0.099 0.000 2.510 247 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 247 S C -0.402 174.204 174.600 0.011 0.000 1.284 247 S CA -0.424 57.760 58.200 -0.026 0.000 1.059 247 S CB 0.285 63.475 63.200 -0.017 0.000 0.901 247 S HN 0.449 nan 8.310 nan 0.000 0.491 248 V N 5.364 125.307 119.914 0.049 0.000 2.531 248 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 248 V C -0.372 175.760 176.094 0.064 0.000 1.034 248 V CA -0.969 61.378 62.300 0.078 0.000 0.865 248 V CB 1.659 33.559 31.823 0.129 0.000 0.995 248 V HN 0.582 nan 8.190 nan 0.000 0.424 249 L N 4.590 125.847 121.223 0.056 0.000 2.464 249 L HA 0.368 4.708 4.340 -0.000 0.000 0.264 249 L C 2.015 178.917 176.870 0.054 0.000 1.199 249 L CA 0.297 55.166 54.840 0.048 0.000 0.818 249 L CB 0.409 42.494 42.059 0.043 0.000 1.102 249 L HN 0.822 nan 8.230 nan 0.000 0.473 250 R N 0.978 121.506 120.500 0.045 0.000 2.127 250 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 250 R C 1.275 177.604 176.300 0.049 0.000 1.134 250 R CA 1.448 57.574 56.100 0.043 0.000 0.975 250 R CB -0.752 29.565 30.300 0.028 0.000 0.865 250 R HN 0.741 nan 8.270 nan 0.000 0.447 251 G N 0.582 109.415 108.800 0.055 0.000 2.848 251 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 251 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 251 G C 1.047 176.042 174.900 0.159 0.000 1.152 251 G CA -0.114 45.030 45.100 0.075 0.000 0.789 251 G HN 0.154 nan 8.290 nan 0.000 0.531 252 K N -0.347 120.124 120.400 0.118 0.000 2.373 252 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 252 K C 1.788 178.401 176.600 0.022 0.000 1.054 252 K CA -0.417 55.922 56.287 0.087 0.000 1.065 252 K CB 0.333 32.860 32.500 0.045 0.000 0.886 252 K HN 0.254 nan 8.250 nan 0.000 0.546 253 L N 2.177 123.434 121.223 0.058 0.000 2.079 253 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 253 L C 2.334 179.222 176.870 0.030 0.000 1.081 253 L CA 1.929 56.798 54.840 0.048 0.000 0.752 253 L CB -0.292 41.806 42.059 0.065 0.000 0.896 253 L HN 0.215 nan 8.230 nan 0.000 0.433 254 Q N -1.433 118.396 119.800 0.049 0.000 2.230 254 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 254 Q C 2.138 178.136 176.000 -0.003 0.000 0.963 254 Q CA 1.290 57.120 55.803 0.045 0.000 0.866 254 Q CB -0.078 28.677 28.738 0.029 0.000 0.931 254 Q HN 0.511 nan 8.270 nan 0.000 0.452 255 L N -0.271 120.783 121.223 -0.283 0.000 2.109 255 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 255 L C 1.992 178.664 176.870 -0.330 0.000 1.086 255 L CA 1.297 55.749 54.840 -0.648 0.000 0.760 255 L CB -0.478 40.912 42.059 -1.114 0.000 0.910 255 L HN 0.026 nan 8.230 nan 0.000 0.437 256 V N 0.231 119.997 119.914 -0.247 0.000 2.295 256 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 256 V C 2.622 178.617 176.094 -0.165 0.000 1.049 256 V CA 1.844 63.976 62.300 -0.279 0.000 1.024 256 V CB -1.629 30.062 31.823 -0.220 0.000 0.648 256 V HN 0.621 nan 8.190 nan 0.000 0.447 257 G N -0.702 108.084 108.800 -0.023 0.000 2.418 257 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 257 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 257 G C 1.699 176.669 174.900 0.117 0.000 1.158 257 G CA 1.523 46.679 45.100 0.095 0.000 0.771 257 G HN 0.473 nan 8.290 nan 0.000 0.545 258 T N 1.517 116.159 114.554 0.148 0.000 2.777 258 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 258 T C 2.803 177.438 174.700 -0.108 0.000 1.040 258 T CA 1.309 63.495 62.100 0.143 0.000 1.141 258 T CB -0.293 68.720 68.868 0.243 0.000 0.868 258 T HN 0.353 nan 8.240 nan 0.000 0.444 259 A N 1.235 123.957 122.820 -0.163 0.000 1.972 259 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 259 A C 2.543 179.999 177.584 -0.214 0.000 1.169 259 A CA 1.676 53.572 52.037 -0.234 0.000 0.635 259 A CB -0.829 18.015 19.000 -0.259 0.000 0.810 259 A HN 0.499 nan 8.150 nan 0.000 0.446 260 A N -1.331 121.404 122.820 -0.142 0.000 1.930 260 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 260 A C 2.091 179.672 177.584 -0.005 0.000 1.176 260 A CA 1.858 53.885 52.037 -0.017 0.000 0.632 260 A CB -0.415 18.597 19.000 0.020 0.000 0.819 260 A HN 0.447 nan 8.150 nan 0.000 0.445 261 M N -0.627 118.927 119.600 -0.078 0.000 2.117 261 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 261 M C 1.871 178.023 176.300 -0.246 0.000 1.065 261 M CA 1.368 56.623 55.300 -0.076 0.000 1.114 261 M CB -0.624 31.994 32.600 0.029 0.000 1.361 261 M HN 0.389 nan 8.290 nan 0.000 0.408 262 L N -0.410 120.436 121.223 -0.627 0.000 2.017 262 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 262 L C 2.033 178.751 176.870 -0.252 0.000 1.073 262 L CA 1.882 56.245 54.840 -0.795 0.000 0.745 262 L CB -0.776 40.759 42.059 -0.874 0.000 0.894 262 L HN 0.380 nan 8.230 nan 0.000 0.432 263 L N -0.735 120.412 121.223 -0.127 0.000 2.027 263 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 263 L C 2.705 179.682 176.870 0.178 0.000 1.074 263 L CA 1.214 56.053 54.840 -0.001 0.000 0.745 263 L CB -0.965 41.046 42.059 -0.081 0.000 0.898 263 L HN 0.389 nan 8.230 nan 0.000 0.433 264 A N -0.507 122.473 122.820 0.267 0.000 1.917 264 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 264 A C 2.503 180.208 177.584 0.202 0.000 1.182 264 A CA 2.293 54.480 52.037 0.251 0.000 0.633 264 A CB -0.704 18.321 19.000 0.041 0.000 0.819 264 A HN 0.401 nan 8.150 nan 0.000 0.448 265 S N -0.272 115.510 115.700 0.137 0.000 2.359 265 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 265 S C 1.962 176.648 174.600 0.143 0.000 1.035 265 S CA 1.770 60.063 58.200 0.154 0.000 1.018 265 S CB -0.277 63.047 63.200 0.208 0.000 0.876 265 S HN 0.659 nan 8.310 nan 0.000 0.448 266 K N 0.051 120.526 120.400 0.124 0.000 2.097 266 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 266 K C 1.850 178.533 176.600 0.137 0.000 1.049 266 K CA 1.265 57.619 56.287 0.111 0.000 0.933 266 K CB -0.298 32.255 32.500 0.088 0.000 0.717 266 K HN 0.290 nan 8.250 nan 0.000 0.442 267 F N 1.823 121.809 119.950 0.060 0.000 2.102 267 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 267 F C 2.308 178.136 175.800 0.047 0.000 1.105 267 F CA 1.744 59.784 58.000 0.067 0.000 1.239 267 F CB 0.148 39.219 39.000 0.119 0.000 0.991 267 F HN -0.043 nan 8.300 nan 0.000 0.474 268 E N -0.257 120.064 120.200 0.202 0.000 2.340 268 E HA 0.038 4.388 4.350 -0.000 0.000 0.198 268 E C 0.210 176.829 176.600 0.031 0.000 0.961 268 E CA 0.120 56.587 56.400 0.112 0.000 0.905 268 E CB -0.008 29.819 29.700 0.211 0.000 0.884 268 E HN 0.189 nan 8.360 nan 0.000 0.491 269 E N 0.927 121.155 120.200 0.047 0.000 2.313 269 E HA 0.063 4.413 4.350 -0.000 0.000 0.272 269 E C 1.403 177.970 176.600 -0.054 0.000 1.038 269 E CA -0.336 56.080 56.400 0.027 0.000 0.863 269 E CB 1.059 30.808 29.700 0.081 0.000 1.060 269 E HN 0.096 nan 8.360 nan 0.000 0.402 270 I N 0.782 121.291 120.570 -0.102 0.000 2.076 270 I HA -0.245 3.925 4.170 -0.000 0.000 0.237 270 I C 0.707 176.533 176.117 -0.485 0.000 1.059 270 I CA 1.745 62.858 61.300 -0.312 0.000 1.317 270 I CB -0.819 36.976 38.000 -0.341 0.000 1.037 270 I HN 0.401 nan 8.210 nan 0.000 0.398 271 Y N 2.360 122.680 120.300 0.033 0.000 2.326 271 Y HA 0.482 5.032 4.550 -0.000 0.000 0.331 271 Y C -2.177 173.757 175.900 0.057 0.000 0.962 271 Y CA -2.743 55.380 58.100 0.039 0.000 1.167 271 Y CB 0.672 39.152 38.460 0.033 0.000 1.148 271 Y HN 0.085 nan 8.280 nan 0.000 0.463 272 P HA 0.300 nan 4.420 nan 0.000 0.284 272 P C -2.627 174.776 177.300 0.170 0.000 1.258 272 P CA -1.786 61.423 63.100 0.180 0.000 0.824 272 P CB 0.786 32.589 31.700 0.172 0.000 1.038 273 P HA 0.099 nan 4.420 nan 0.000 0.268 273 P C -0.010 177.346 177.300 0.093 0.000 1.208 273 P CA 0.197 63.277 63.100 -0.033 0.000 0.777 273 P CB 0.677 32.077 31.700 -0.500 0.000 0.875 274 E N 0.056 120.278 120.200 0.037 0.000 2.392 274 E HA 0.037 4.387 4.350 -0.000 0.000 0.259 274 E C 1.351 178.073 176.600 0.204 0.000 1.108 274 E CA -0.684 55.781 56.400 0.107 0.000 0.916 274 E CB 0.500 30.234 29.700 0.056 0.000 0.989 274 E HN 0.097 nan 8.360 nan 0.000 0.432 275 V N 1.810 121.850 119.914 0.210 0.000 2.332 275 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 275 V C 2.136 178.364 176.094 0.223 0.000 1.055 275 V CA 2.316 64.769 62.300 0.254 0.000 1.038 275 V CB -0.957 30.947 31.823 0.135 0.000 0.651 275 V HN 0.854 nan 8.190 nan 0.000 0.450 276 A N -0.167 122.735 122.820 0.137 0.000 1.958 276 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 276 A C 2.203 179.868 177.584 0.134 0.000 1.178 276 A CA 1.984 54.093 52.037 0.121 0.000 0.642 276 A CB -0.456 18.588 19.000 0.072 0.000 0.816 276 A HN 0.563 nan 8.150 nan 0.000 0.453 277 E N -0.756 119.471 120.200 0.046 0.000 2.110 277 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 277 E C 1.693 178.252 176.600 -0.067 0.000 0.988 277 E CA 1.035 57.410 56.400 -0.041 0.000 0.804 277 E CB -0.473 29.012 29.700 -0.358 0.000 0.745 277 E HN 0.738 nan 8.360 nan 0.000 0.458 278 F N 0.507 120.461 119.950 0.006 0.000 2.259 278 F HA -0.131 4.396 4.527 0.000 0.000 0.298 278 F C 2.444 178.339 175.800 0.159 0.000 1.088 278 F CA 0.518 58.543 58.000 0.042 0.000 1.358 278 F CB -0.556 38.446 39.000 0.003 0.000 1.040 278 F HN -0.155 nan 8.300 nan 0.000 0.505 279 V N -0.702 119.407 119.914 0.324 0.000 2.295 279 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 279 V C 2.091 178.345 176.094 0.266 0.000 1.049 279 V CA 1.984 64.448 62.300 0.273 0.000 1.024 279 V CB -1.021 30.931 31.823 0.215 0.000 0.648 279 V HN 0.362 nan 8.190 nan 0.000 0.447 280 Y N 2.113 122.498 120.300 0.142 0.000 2.081 280 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 280 Y C 2.210 178.216 175.900 0.176 0.000 1.163 280 Y CA 2.291 60.471 58.100 0.133 0.000 1.135 280 Y CB -0.468 38.063 38.460 0.119 0.000 0.970 280 Y HN 0.407 nan 8.280 nan 0.000 0.498 281 I N -1.045 119.641 120.570 0.193 0.000 3.083 281 I HA -0.059 4.111 4.170 -0.000 0.000 0.273 281 I C 1.935 178.236 176.117 0.306 0.000 1.297 281 I CA 1.615 63.029 61.300 0.190 0.000 1.452 281 I CB -1.344 36.869 38.000 0.355 0.000 1.078 281 I HN 0.289 nan 8.210 nan 0.000 0.484 282 T N -3.579 111.122 114.554 0.244 0.000 3.088 282 T HA 0.003 4.353 4.350 -0.000 0.000 0.259 282 T C 0.898 175.570 174.700 -0.048 0.000 1.122 282 T CA 0.530 62.700 62.100 0.116 0.000 1.095 282 T CB -0.385 68.588 68.868 0.176 0.000 0.930 282 T HN 0.443 nan 8.240 nan 0.000 0.508 283 D N 2.074 122.425 120.400 -0.081 0.000 2.846 283 D HA -0.115 4.525 4.640 -0.000 0.000 0.231 283 D C -0.851 175.404 176.300 -0.074 0.000 1.102 283 D CA 0.798 54.729 54.000 -0.115 0.000 0.744 283 D CB -1.962 38.767 40.800 -0.118 0.000 1.092 283 D HN 0.623 nan 8.370 nan 0.000 0.437 284 D N -0.774 119.615 120.400 -0.019 0.000 2.781 284 D HA -0.228 4.412 4.640 -0.000 0.000 0.221 284 D C 1.162 177.402 176.300 -0.101 0.000 1.224 284 D CA 1.283 55.278 54.000 -0.007 0.000 0.625 284 D CB -1.401 39.413 40.800 0.023 0.000 0.987 284 D HN 0.412 nan 8.370 nan 0.000 0.402 285 T N -1.358 113.070 114.554 -0.209 0.000 2.867 285 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 285 T C 0.611 174.917 174.700 -0.658 0.000 1.057 285 T CA 1.164 62.973 62.100 -0.484 0.000 1.136 285 T CB 0.011 68.450 68.868 -0.715 0.000 0.874 285 T HN 0.345 nan 8.240 nan 0.000 0.466 286 Y N 0.413 120.721 120.300 0.013 0.000 2.570 286 Y HA 0.501 5.051 4.550 -0.000 0.000 0.345 286 Y C 0.632 176.554 175.900 0.037 0.000 1.014 286 Y CA -1.855 56.258 58.100 0.021 0.000 1.063 286 Y CB 0.895 39.369 38.460 0.023 0.000 1.272 286 Y HN -0.123 nan 8.280 nan 0.000 0.477 287 T N -2.403 112.270 114.554 0.198 0.000 2.881 287 T HA 0.229 4.579 4.350 -0.000 0.000 0.278 287 T C 1.139 175.917 174.700 0.129 0.000 0.982 287 T CA -0.648 61.531 62.100 0.132 0.000 0.989 287 T CB 1.336 70.258 68.868 0.090 0.000 1.058 287 T HN 0.813 nan 8.240 nan 0.000 0.529 288 K N 0.640 121.102 120.400 0.102 0.000 2.044 288 K HA -0.181 4.138 4.320 -0.000 0.000 0.210 288 K C 2.273 178.908 176.600 0.058 0.000 1.049 288 K CA 1.596 57.935 56.287 0.086 0.000 0.927 288 K CB -0.221 32.322 32.500 0.073 0.000 0.713 288 K HN 0.662 nan 8.250 nan 0.000 0.443 289 K N 0.400 120.830 120.400 0.050 0.000 2.057 289 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 289 K C 2.254 178.869 176.600 0.025 0.000 1.049 289 K CA 1.837 58.143 56.287 0.032 0.000 0.931 289 K CB 0.020 32.539 32.500 0.032 0.000 0.714 289 K HN 0.316 nan 8.250 nan 0.000 0.440 290 Q N -0.162 119.662 119.800 0.041 0.000 2.124 290 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 290 Q C 2.031 178.011 176.000 -0.034 0.000 0.977 290 Q CA 1.384 57.197 55.803 0.017 0.000 0.850 290 Q CB 0.091 28.867 28.738 0.063 0.000 0.901 290 Q HN 0.146 nan 8.270 nan 0.000 0.429 291 V N 0.411 120.319 119.914 -0.011 0.000 2.379 291 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 291 V C 2.026 178.084 176.094 -0.061 0.000 1.044 291 V CA 1.149 63.420 62.300 -0.047 0.000 1.036 291 V CB -0.339 31.492 31.823 0.013 0.000 0.664 291 V HN 0.267 nan 8.190 nan 0.000 0.453 292 L N -0.344 120.861 121.223 -0.030 0.000 2.083 292 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 292 L C 2.511 179.363 176.870 -0.030 0.000 1.083 292 L CA 1.815 56.633 54.840 -0.036 0.000 0.752 292 L CB -0.897 41.147 42.059 -0.025 0.000 0.899 292 L HN 0.203 nan 8.230 nan 0.000 0.433 293 R N -1.946 118.544 120.500 -0.017 0.000 2.090 293 R HA -0.133 4.207 4.340 -0.000 0.000 0.228 293 R C 2.115 178.413 176.300 -0.005 0.000 1.110 293 R CA 1.192 57.299 56.100 0.012 0.000 0.973 293 R CB -0.315 29.993 30.300 0.013 0.000 0.869 293 R HN 0.190 nan 8.270 nan 0.000 0.440 294 M N 0.842 120.400 119.600 -0.070 0.000 2.132 294 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 294 M C 1.856 178.056 176.300 -0.167 0.000 1.065 294 M CA 1.703 56.919 55.300 -0.142 0.000 1.122 294 M CB -0.257 32.212 32.600 -0.218 0.000 1.365 294 M HN 0.129 nan 8.290 nan 0.000 0.411 295 E N -1.078 119.040 120.200 -0.136 0.000 2.070 295 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 295 E C 2.151 178.706 176.600 -0.076 0.000 1.004 295 E CA 1.808 58.127 56.400 -0.135 0.000 0.805 295 E CB -0.480 29.156 29.700 -0.107 0.000 0.744 295 E HN 0.745 nan 8.360 nan 0.000 0.451 296 H N -0.421 118.569 119.070 -0.133 0.000 2.319 296 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 296 H C 2.400 177.658 175.328 -0.117 0.000 1.092 296 H CA 1.340 57.320 56.048 -0.113 0.000 1.302 296 H CB 0.113 29.842 29.762 -0.054 0.000 1.373 296 H HN 0.213 nan 8.280 nan 0.000 0.497 297 L N 0.647 121.845 121.223 -0.041 0.000 2.056 297 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 297 L C 2.355 179.226 176.870 0.001 0.000 1.078 297 L CA 1.063 55.884 54.840 -0.032 0.000 0.749 297 L CB -0.617 41.478 42.059 0.059 0.000 0.901 297 L HN 0.057 nan 8.230 nan 0.000 0.433 298 V N -0.302 119.547 119.914 -0.108 0.000 2.343 298 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 298 V C 2.606 178.572 176.094 -0.213 0.000 1.051 298 V CA 2.015 64.226 62.300 -0.148 0.000 1.036 298 V CB -0.618 30.970 31.823 -0.392 0.000 0.654 298 V HN 0.435 nan 8.190 nan 0.000 0.451 299 L N -0.438 120.564 121.223 -0.368 0.000 1.990 299 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 299 L C 2.673 179.205 176.870 -0.564 0.000 1.072 299 L CA 2.003 56.444 54.840 -0.664 0.000 0.755 299 L CB -0.695 40.814 42.059 -0.916 0.000 0.889 299 L HN 0.300 nan 8.230 nan 0.000 0.432 300 K N -0.509 119.663 120.400 -0.380 0.000 2.032 300 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 300 K C 2.002 178.523 176.600 -0.133 0.000 1.048 300 K CA 1.431 57.586 56.287 -0.221 0.000 0.927 300 K CB -0.338 32.042 32.500 -0.201 0.000 0.712 300 K HN 0.123 nan 8.250 nan 0.000 0.441 301 V N 1.848 121.709 119.914 -0.087 0.000 2.358 301 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 301 V C 2.047 178.094 176.094 -0.079 0.000 1.047 301 V CA 1.452 63.706 62.300 -0.076 0.000 1.035 301 V CB -0.355 31.427 31.823 -0.068 0.000 0.658 301 V HN 0.296 nan 8.190 nan 0.000 0.452 302 L N 0.924 122.093 121.223 -0.090 0.000 2.622 302 L HA -0.013 4.327 4.340 -0.000 0.000 0.233 302 L C 1.485 178.300 176.870 -0.092 0.000 1.156 302 L CA 0.978 55.752 54.840 -0.110 0.000 0.866 302 L CB -1.260 40.679 42.059 -0.199 0.000 0.980 302 L HN 0.724 nan 8.230 nan 0.000 0.448 303 T N -4.028 110.480 114.554 -0.076 0.000 3.897 303 T HA -0.340 4.010 4.350 -0.000 0.000 0.353 303 T C 0.423 175.221 174.700 0.164 0.000 0.758 303 T CA 0.742 62.866 62.100 0.039 0.000 1.883 303 T CB -2.644 66.250 68.868 0.043 0.000 1.849 303 T HN 0.366 nan 8.240 nan 0.000 0.791 304 F N -1.342 118.551 119.950 -0.096 0.000 2.914 304 F HA -0.148 4.379 4.527 -0.000 0.000 0.304 304 F C 0.557 176.295 175.800 -0.104 0.000 0.712 304 F CA 1.147 59.088 58.000 -0.098 0.000 1.211 304 F CB -1.635 37.335 39.000 -0.051 0.000 1.515 304 F HN 0.471 nan 8.300 nan 0.000 0.350 305 D N 1.836 122.244 120.400 0.012 0.000 2.470 305 D HA 0.312 4.952 4.640 -0.000 0.000 0.226 305 D C 1.222 177.449 176.300 -0.121 0.000 1.196 305 D CA 0.123 54.110 54.000 -0.021 0.000 0.979 305 D CB 0.135 40.929 40.800 -0.010 0.000 1.059 305 D HN 0.331 nan 8.370 nan 0.000 0.515 306 L N 0.406 121.523 121.223 -0.176 0.000 2.590 306 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 306 L C 1.305 177.902 176.870 -0.455 0.000 1.099 306 L CA 0.002 54.617 54.840 -0.373 0.000 0.872 306 L CB 0.301 42.043 42.059 -0.528 0.000 1.088 306 L HN 0.169 nan 8.230 nan 0.000 0.479 307 A N 1.437 124.079 122.820 -0.297 0.000 3.091 307 A HA 0.607 4.927 4.320 -0.000 0.000 0.264 307 A C 0.562 178.112 177.584 -0.057 0.000 1.673 307 A CA -0.196 51.735 52.037 -0.176 0.000 1.362 307 A CB -0.646 18.437 19.000 0.138 0.000 1.137 307 A HN 0.197 nan 8.150 nan 0.000 0.617 308 A N 2.487 125.268 122.820 -0.066 0.000 2.309 308 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 308 A C -2.596 174.975 177.584 -0.023 0.000 1.165 308 A CA -1.622 50.403 52.037 -0.019 0.000 0.821 308 A CB 0.108 19.122 19.000 0.023 0.000 1.102 308 A HN 0.449 nan 8.150 nan 0.000 0.500 309 P HA 0.269 nan 4.420 nan 0.000 0.268 309 P C -0.028 177.302 177.300 0.049 0.000 1.205 309 P CA 0.303 63.395 63.100 -0.014 0.000 0.771 309 P CB 0.876 32.615 31.700 0.065 0.000 0.858 310 T N -2.023 112.547 114.554 0.026 0.000 2.901 310 T HA 0.289 4.639 4.350 -0.000 0.000 0.293 310 T C 0.992 175.742 174.700 0.084 0.000 1.084 310 T CA -0.777 61.355 62.100 0.053 0.000 1.008 310 T CB 0.658 69.506 68.868 -0.034 0.000 1.170 310 T HN -0.041 nan 8.240 nan 0.000 0.509 311 V N 1.652 121.617 119.914 0.084 0.000 2.250 311 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 311 V C 2.843 178.860 176.094 -0.127 0.000 1.060 311 V CA 2.735 65.054 62.300 0.031 0.000 1.030 311 V CB -1.260 30.605 31.823 0.070 0.000 0.643 311 V HN 1.041 nan 8.190 nan 0.000 0.445 312 N N -0.273 118.205 118.700 -0.370 0.000 2.132 312 N HA -0.254 4.486 4.740 -0.000 0.000 0.191 312 N C 1.884 177.218 175.510 -0.293 0.000 1.015 312 N CA 2.027 54.836 53.050 -0.402 0.000 0.864 312 N CB -0.186 37.922 38.487 -0.632 0.000 1.006 312 N HN 0.622 nan 8.380 nan 0.000 0.430 313 Q N -1.691 117.951 119.800 -0.264 0.000 2.123 313 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 313 Q C 1.596 177.323 176.000 -0.455 0.000 0.966 313 Q CA 1.088 56.697 55.803 -0.323 0.000 0.845 313 Q CB -0.082 28.442 28.738 -0.356 0.000 0.907 313 Q HN 0.420 nan 8.270 nan 0.000 0.439 314 F N 0.492 120.211 119.950 -0.383 0.000 2.146 314 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 314 F C 2.008 177.211 175.800 -0.995 0.000 1.096 314 F CA 0.888 58.507 58.000 -0.636 0.000 1.275 314 F CB -0.257 38.375 39.000 -0.614 0.000 1.008 314 F HN 0.018 nan 8.300 nan 0.000 0.480 315 L N -0.531 120.321 121.223 -0.618 0.000 2.013 315 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 315 L C 2.407 178.652 176.870 -1.041 0.000 1.073 315 L CA 1.953 56.288 54.840 -0.842 0.000 0.753 315 L CB -1.257 40.407 42.059 -0.658 0.000 0.890 315 L HN 0.176 nan 8.230 nan 0.000 0.432 316 T N -1.005 113.172 114.554 -0.629 0.000 2.699 316 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 316 T C 1.880 176.460 174.700 -0.200 0.000 1.036 316 T CA 1.446 63.340 62.100 -0.345 0.000 1.147 316 T CB -0.202 68.573 68.868 -0.155 0.000 0.862 316 T HN 0.398 nan 8.240 nan 0.000 0.446 317 Q N -0.477 119.188 119.800 -0.226 0.000 2.046 317 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 317 Q C 2.222 178.274 176.000 0.087 0.000 0.975 317 Q CA 1.284 57.077 55.803 -0.018 0.000 0.836 317 Q CB -0.253 28.463 28.738 -0.036 0.000 0.896 317 Q HN 0.559 nan 8.270 nan 0.000 0.428 318 Y N -0.509 119.659 120.300 -0.221 0.000 2.256 318 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 318 Y C 2.041 177.783 175.900 -0.263 0.000 1.155 318 Y CA 0.381 58.253 58.100 -0.380 0.000 1.203 318 Y CB -0.722 37.409 38.460 -0.548 0.000 0.980 318 Y HN 0.118 nan 8.280 nan 0.000 0.530 319 F N -0.361 119.541 119.950 -0.080 0.000 2.202 319 F HA -0.184 4.343 4.527 0.000 0.000 0.301 319 F C 2.185 178.053 175.800 0.112 0.000 1.082 319 F CA 0.443 58.446 58.000 0.004 0.000 1.313 319 F CB -1.471 37.572 39.000 0.070 0.000 1.024 319 F HN 0.052 nan 8.300 nan 0.000 0.495 320 L N -0.939 120.490 121.223 0.344 0.000 2.349 320 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 320 L C 1.132 178.145 176.870 0.239 0.000 1.130 320 L CA 1.134 56.138 54.840 0.274 0.000 0.791 320 L CB -0.626 41.588 42.059 0.259 0.000 0.918 320 L HN 0.257 nan 8.230 nan 0.000 0.444 321 H N -0.836 118.283 119.070 0.082 0.000 2.524 321 H HA 0.269 4.825 4.556 -0.000 0.000 0.297 321 H C -0.056 175.340 175.328 0.113 0.000 1.115 321 H CA -0.167 55.907 56.048 0.043 0.000 1.027 321 H CB 0.562 30.306 29.762 -0.030 0.000 1.591 321 H HN 0.326 nan 8.280 nan 0.000 0.543 322 Q N 1.723 121.661 119.800 0.229 0.000 2.333 322 Q HA 0.239 4.579 4.340 -0.000 0.000 0.267 322 Q C -1.174 174.886 176.000 0.101 0.000 1.012 322 Q CA -0.930 55.010 55.803 0.228 0.000 0.824 322 Q CB 1.719 30.623 28.738 0.277 0.000 1.290 322 Q HN 0.430 nan 8.270 nan 0.000 0.449 323 Q N 3.108 122.946 119.800 0.063 0.000 2.337 323 Q HA 0.467 4.807 4.340 -0.000 0.000 0.260 323 Q C -2.360 173.643 176.000 0.005 0.000 0.982 323 Q CA -1.394 54.421 55.803 0.020 0.000 0.734 323 Q CB 1.321 30.060 28.738 0.002 0.000 1.272 323 Q HN 0.449 nan 8.270 nan 0.000 0.461 324 P HA 0.485 nan 4.420 nan 0.000 0.284 324 P C -0.850 176.455 177.300 0.009 0.000 1.292 324 P CA -0.875 62.225 63.100 -0.000 0.000 0.800 324 P CB 0.588 32.281 31.700 -0.012 0.000 1.188 325 A N 1.523 124.347 122.820 0.007 0.000 2.515 325 A HA 0.135 4.455 4.320 -0.000 0.000 0.263 325 A C 0.374 177.940 177.584 -0.031 0.000 1.096 325 A CA 0.036 52.073 52.037 -0.001 0.000 0.769 325 A CB -1.099 17.902 19.000 0.000 0.000 1.040 325 A HN 0.542 nan 8.150 nan 0.000 0.505 326 N N 2.237 120.910 118.700 -0.044 0.000 2.483 326 N HA 0.183 4.923 4.740 -0.000 0.000 0.267 326 N C 0.454 175.903 175.510 -0.101 0.000 0.998 326 N CA -0.264 52.745 53.050 -0.069 0.000 0.918 326 N CB 1.417 39.872 38.487 -0.053 0.000 1.215 326 N HN 0.687 nan 8.380 nan 0.000 0.500 327 C N 2.557 121.779 119.300 -0.130 0.000 2.626 327 C HA 0.331 4.791 4.460 -0.000 0.000 0.266 327 C C 1.787 176.729 174.990 -0.081 0.000 1.317 327 C CA -0.404 58.538 59.018 -0.125 0.000 1.716 327 C CB -0.828 26.850 27.740 -0.103 0.000 1.819 327 C HN 0.629 nan 8.230 nan 0.000 0.578 328 K N 1.252 121.597 120.400 -0.093 0.000 2.155 328 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 328 K C 1.975 178.614 176.600 0.066 0.000 1.052 328 K CA 1.162 57.460 56.287 0.018 0.000 0.948 328 K CB 0.004 32.507 32.500 0.004 0.000 0.728 328 K HN 0.466 nan 8.250 nan 0.000 0.448 329 V N 1.707 121.630 119.914 0.015 0.000 2.427 329 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 329 V C 1.845 177.977 176.094 0.063 0.000 1.051 329 V CA 1.673 63.995 62.300 0.038 0.000 1.048 329 V CB -0.362 31.454 31.823 -0.012 0.000 0.666 329 V HN 0.322 nan 8.190 nan 0.000 0.456 330 E N 0.174 120.313 120.200 -0.100 0.000 2.047 330 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 330 E C 2.435 179.165 176.600 0.218 0.000 0.987 330 E CA 1.542 57.778 56.400 -0.273 0.000 0.799 330 E CB -0.238 29.205 29.700 -0.427 0.000 0.752 330 E HN 0.473 nan 8.360 nan 0.000 0.449 331 S N 1.051 116.916 115.700 0.275 0.000 2.383 331 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 331 S C 1.894 176.743 174.600 0.416 0.000 1.026 331 S CA 0.558 59.023 58.200 0.441 0.000 0.981 331 S CB -0.113 63.383 63.200 0.494 0.000 0.818 331 S HN 0.118 nan 8.310 nan 0.000 0.472 332 L N 1.838 123.239 121.223 0.296 0.000 2.109 332 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 332 L C 2.251 179.265 176.870 0.240 0.000 1.086 332 L CA 1.650 56.638 54.840 0.248 0.000 0.760 332 L CB -1.005 41.163 42.059 0.180 0.000 0.910 332 L HN 0.219 nan 8.230 nan 0.000 0.437 333 A N -0.732 122.274 122.820 0.310 0.000 1.930 333 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 333 A C 2.211 179.945 177.584 0.251 0.000 1.175 333 A CA 1.862 54.105 52.037 0.342 0.000 0.627 333 A CB -0.466 18.922 19.000 0.645 0.000 0.815 333 A HN 0.459 nan 8.150 nan 0.000 0.443 334 M N -1.714 118.079 119.600 0.321 0.000 2.059 334 M HA -0.088 4.392 4.480 -0.000 0.000 0.259 334 M C 2.174 178.480 176.300 0.010 0.000 1.072 334 M CA 1.474 56.920 55.300 0.244 0.000 1.117 334 M CB -1.289 31.563 32.600 0.419 0.000 1.320 334 M HN 0.533 nan 8.290 nan 0.000 0.408 335 F N 1.615 121.343 119.950 -0.371 0.000 2.085 335 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 335 F C 2.081 177.573 175.800 -0.514 0.000 1.096 335 F CA 1.825 59.275 58.000 -0.917 0.000 1.227 335 F CB -0.709 37.849 39.000 -0.736 0.000 0.983 335 F HN 0.043 nan 8.300 nan 0.000 0.482 336 L N -0.544 120.378 121.223 -0.502 0.000 2.109 336 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 336 L C 2.806 179.419 176.870 -0.429 0.000 1.086 336 L CA 1.146 55.632 54.840 -0.591 0.000 0.760 336 L CB -1.392 40.463 42.059 -0.340 0.000 0.910 336 L HN 0.321 nan 8.230 nan 0.000 0.437 337 G N -0.632 108.028 108.800 -0.232 0.000 2.432 337 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 337 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 337 G C 1.443 176.254 174.900 -0.149 0.000 1.135 337 G CA 0.370 45.390 45.100 -0.133 0.000 0.767 337 G HN 0.376 nan 8.290 nan 0.000 0.550 338 E N 0.108 120.182 120.200 -0.210 0.000 2.072 338 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 338 E C 2.534 178.909 176.600 -0.375 0.000 0.982 338 E CA 0.285 56.538 56.400 -0.245 0.000 0.803 338 E CB -0.187 29.396 29.700 -0.195 0.000 0.755 338 E HN 0.384 nan 8.360 nan 0.000 0.453 339 L N 1.397 122.299 121.223 -0.535 0.000 2.261 339 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 339 L C 2.585 179.146 176.870 -0.516 0.000 1.114 339 L CA 1.169 55.688 54.840 -0.536 0.000 0.777 339 L CB -0.570 41.095 42.059 -0.656 0.000 0.910 339 L HN 0.174 nan 8.230 nan 0.000 0.440 340 S N -0.579 114.769 115.700 -0.587 0.000 2.489 340 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 340 S C 1.807 176.138 174.600 -0.448 0.000 0.995 340 S CA 0.294 57.975 58.200 -0.866 0.000 0.934 340 S CB -0.350 62.344 63.200 -0.842 0.000 0.771 340 S HN 0.396 nan 8.310 nan 0.000 0.522 341 L N 0.744 121.781 121.223 -0.311 0.000 2.201 341 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 341 L C 2.292 179.090 176.870 -0.120 0.000 1.105 341 L CA 0.668 55.388 54.840 -0.201 0.000 0.775 341 L CB -0.483 41.416 42.059 -0.266 0.000 0.913 341 L HN 0.319 nan 8.230 nan 0.000 0.440 342 I N -0.728 119.753 120.570 -0.148 0.000 2.406 342 I HA -0.090 4.080 4.170 -0.000 0.000 0.249 342 I C 0.177 176.307 176.117 0.021 0.000 1.122 342 I CA 1.042 62.296 61.300 -0.076 0.000 1.431 342 I CB -0.444 37.458 38.000 -0.164 0.000 1.087 342 I HN 0.178 nan 8.210 nan 0.000 0.424 343 D N 1.144 121.584 120.400 0.066 0.000 2.441 343 D HA 0.368 5.008 4.640 -0.000 0.000 0.231 343 D C 0.969 177.385 176.300 0.194 0.000 1.073 343 D CA -0.043 54.061 54.000 0.173 0.000 0.850 343 D CB 2.158 43.129 40.800 0.286 0.000 1.062 343 D HN -0.011 nan 8.370 nan 0.000 0.524 344 A N 2.526 125.399 122.820 0.087 0.000 1.930 344 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 344 A C 0.968 178.549 177.584 -0.005 0.000 1.175 344 A CA 0.997 53.056 52.037 0.036 0.000 0.627 344 A CB 0.099 19.066 19.000 -0.055 0.000 0.815 344 A HN 0.466 nan 8.150 nan 0.000 0.443 345 D N -0.935 119.450 120.400 -0.025 0.000 2.303 345 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 345 D C -2.210 174.046 176.300 -0.075 0.000 1.068 345 D CA -1.776 52.174 54.000 -0.083 0.000 0.830 345 D CB 1.867 42.611 40.800 -0.093 0.000 1.109 345 D HN 0.056 nan 8.370 nan 0.000 0.496 346 P HA 0.029 nan 4.420 nan 0.000 0.245 346 P C 0.821 177.917 177.300 -0.340 0.000 1.203 346 P CA 0.192 63.093 63.100 -0.331 0.000 0.792 346 P CB 0.108 31.579 31.700 -0.381 0.000 0.997 347 Y N -0.192 120.120 120.300 0.020 0.000 2.421 347 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 347 Y C 2.152 178.059 175.900 0.010 0.000 1.136 347 Y CA 0.554 58.717 58.100 0.106 0.000 1.255 347 Y CB -1.104 37.412 38.460 0.094 0.000 0.991 347 Y HN -0.122 nan 8.280 nan 0.000 0.552 348 L N 0.870 122.123 121.223 0.051 0.000 2.549 348 L HA -0.128 4.212 4.340 -0.000 0.000 0.229 348 L C 2.019 178.840 176.870 -0.082 0.000 1.158 348 L CA 1.314 56.163 54.840 0.016 0.000 0.842 348 L CB -0.399 41.666 42.059 0.009 0.000 0.952 348 L HN 0.238 nan 8.230 nan 0.000 0.452 349 K N -2.519 117.723 120.400 -0.263 0.000 2.404 349 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 349 K C -0.656 175.688 176.600 -0.427 0.000 1.023 349 K CA -0.103 55.962 56.287 -0.370 0.000 1.094 349 K CB 0.068 32.284 32.500 -0.474 0.000 0.841 349 K HN 0.026 nan 8.250 nan 0.000 0.523 350 Y N 1.475 121.762 120.300 -0.023 0.000 2.377 350 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 350 Y C 0.274 176.158 175.900 -0.026 0.000 1.011 350 Y CA -1.584 56.494 58.100 -0.036 0.000 1.093 350 Y CB 1.118 39.564 38.460 -0.023 0.000 1.201 350 Y HN -0.152 nan 8.280 nan 0.000 0.455 351 L N 5.522 126.809 121.223 0.108 0.000 2.506 351 L HA 0.031 4.371 4.340 -0.000 0.000 0.281 351 L C -1.139 175.731 176.870 0.001 0.000 1.228 351 L CA -1.197 53.662 54.840 0.031 0.000 0.850 351 L CB 0.535 42.590 42.059 -0.007 0.000 1.110 351 L HN 0.511 nan 8.230 nan 0.000 0.496 352 P HA -0.123 nan 4.420 nan 0.000 0.225 352 P C 1.255 178.416 177.300 -0.232 0.000 1.148 352 P CA 1.000 64.082 63.100 -0.030 0.000 0.779 352 P CB 0.091 31.842 31.700 0.085 0.000 0.780 353 S N -1.360 114.013 115.700 -0.545 0.000 2.428 353 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 353 S C 1.903 176.473 174.600 -0.050 0.000 1.014 353 S CA 0.751 58.508 58.200 -0.738 0.000 0.957 353 S CB -1.411 61.222 63.200 -0.944 0.000 0.784 353 S HN -0.014 nan 8.310 nan 0.000 0.499 354 V N 1.861 121.717 119.914 -0.098 0.000 2.379 354 V HA 0.063 4.183 4.120 -0.000 0.000 0.243 354 V C 2.405 178.402 176.094 -0.162 0.000 1.035 354 V CA 1.188 63.367 62.300 -0.203 0.000 1.035 354 V CB -0.650 30.989 31.823 -0.306 0.000 0.673 354 V HN 0.430 nan 8.190 nan 0.000 0.457 355 I N 0.988 121.499 120.570 -0.097 0.000 2.194 355 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 355 I C 2.673 178.777 176.117 -0.021 0.000 1.093 355 I CA 1.787 63.047 61.300 -0.066 0.000 1.355 355 I CB -0.576 37.431 38.000 0.012 0.000 1.046 355 I HN 0.312 nan 8.210 nan 0.000 0.413 356 A N 0.826 123.664 122.820 0.029 0.000 1.933 356 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 356 A C 2.436 180.224 177.584 0.339 0.000 1.175 356 A CA 1.853 53.966 52.037 0.127 0.000 0.628 356 A CB -1.384 17.620 19.000 0.006 0.000 0.814 356 A HN 0.475 nan 8.150 nan 0.000 0.444 357 G N -0.384 108.599 108.800 0.306 0.000 2.433 357 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 357 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 357 G C 1.793 176.540 174.900 -0.256 0.000 1.186 357 G CA 1.554 46.620 45.100 -0.056 0.000 0.779 357 G HN 0.819 nan 8.290 nan 0.000 0.543 358 A N 1.084 123.765 122.820 -0.231 0.000 1.940 358 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 358 A C 2.761 180.340 177.584 -0.009 0.000 1.176 358 A CA 2.335 54.250 52.037 -0.203 0.000 0.631 358 A CB -0.718 18.133 19.000 -0.249 0.000 0.814 358 A HN 0.868 nan 8.150 nan 0.000 0.446 359 A N -1.913 120.952 122.820 0.073 0.000 2.066 359 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 359 A C 1.902 179.672 177.584 0.309 0.000 1.157 359 A CA 1.379 53.496 52.037 0.132 0.000 0.670 359 A CB -0.521 18.537 19.000 0.096 0.000 0.804 359 A HN 0.594 nan 8.150 nan 0.000 0.453 360 F N -0.328 119.776 119.950 0.256 0.000 2.147 360 F HA 0.035 4.562 4.527 -0.000 0.000 0.291 360 F C 2.053 178.077 175.800 0.372 0.000 1.093 360 F CA 1.428 59.673 58.000 0.409 0.000 1.263 360 F CB -0.877 38.501 39.000 0.631 0.000 1.036 360 F HN 0.469 nan 8.300 nan 0.000 0.481 361 H N -0.306 118.904 119.070 0.233 0.000 2.265 361 H HA -0.232 4.324 4.556 -0.000 0.000 0.293 361 H C 2.309 177.669 175.328 0.052 0.000 1.089 361 H CA 2.457 58.563 56.048 0.097 0.000 1.244 361 H CB -0.412 29.352 29.762 0.004 0.000 1.355 361 H HN 0.234 nan 8.280 nan 0.000 0.485 362 L N 0.563 121.958 121.223 0.286 0.000 2.042 362 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 362 L C 2.588 179.573 176.870 0.193 0.000 1.076 362 L CA 1.999 56.967 54.840 0.213 0.000 0.749 362 L CB -1.761 40.366 42.059 0.114 0.000 0.893 362 L HN 0.547 nan 8.230 nan 0.000 0.432 363 A N -0.880 122.025 122.820 0.142 0.000 1.902 363 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 363 A C 2.210 179.833 177.584 0.064 0.000 1.181 363 A CA 1.647 53.758 52.037 0.125 0.000 0.623 363 A CB -0.715 18.387 19.000 0.170 0.000 0.818 363 A HN 0.394 nan 8.150 nan 0.000 0.443 364 L N -1.736 119.452 121.223 -0.058 0.000 2.005 364 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 364 L C 2.311 179.141 176.870 -0.066 0.000 1.072 364 L CA 2.228 56.967 54.840 -0.168 0.000 0.744 364 L CB -1.190 40.626 42.059 -0.406 0.000 0.895 364 L HN 0.542 nan 8.230 nan 0.000 0.433 365 Y N -0.213 120.005 120.300 -0.137 0.000 2.193 365 Y HA -0.308 4.242 4.550 -0.000 0.000 0.285 365 Y C 2.366 178.267 175.900 0.002 0.000 1.166 365 Y CA 2.399 60.457 58.100 -0.070 0.000 1.181 365 Y CB -0.268 38.193 38.460 0.002 0.000 0.976 365 Y HN 0.224 nan 8.280 nan 0.000 0.520 366 T N -1.092 113.609 114.554 0.245 0.000 2.812 366 T HA -0.107 4.242 4.350 -0.000 0.000 0.264 366 T C 1.809 176.568 174.700 0.099 0.000 1.042 366 T CA 1.567 63.806 62.100 0.231 0.000 1.140 366 T CB -0.394 68.662 68.868 0.313 0.000 0.870 366 T HN 0.167 nan 8.240 nan 0.000 0.445 367 V N 1.517 121.464 119.914 0.055 0.000 3.052 367 V HA 0.053 4.173 4.120 -0.000 0.000 0.254 367 V C 2.349 178.423 176.094 -0.033 0.000 1.100 367 V CA 1.660 63.973 62.300 0.022 0.000 1.112 367 V CB -0.240 31.597 31.823 0.024 0.000 0.738 367 V HN 0.739 nan 8.190 nan 0.000 0.469 368 T N -5.558 108.947 114.554 -0.081 0.000 3.074 368 T HA 0.352 4.702 4.350 -0.000 0.000 0.258 368 T C 1.444 176.036 174.700 -0.180 0.000 0.891 368 T CA 1.038 63.073 62.100 -0.109 0.000 0.867 368 T CB 1.023 69.834 68.868 -0.094 0.000 1.261 368 T HN 0.880 nan 8.240 nan 0.000 0.537 369 G N 1.690 110.312 108.800 -0.297 0.000 2.175 369 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 369 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 369 G C -0.084 174.568 174.900 -0.412 0.000 0.982 369 G CA 0.186 44.974 45.100 -0.520 0.000 0.641 369 G HN 0.771 nan 8.290 nan 0.000 0.527 370 Q N -0.046 119.604 119.800 -0.251 0.000 2.222 370 Q HA 0.726 5.066 4.340 -0.000 0.000 0.211 370 Q C -0.150 175.758 176.000 -0.153 0.000 1.013 370 Q CA -0.157 55.550 55.803 -0.160 0.000 0.993 370 Q CB 1.224 29.884 28.738 -0.129 0.000 1.151 370 Q HN 0.190 nan 8.270 nan 0.000 0.544 371 S N -0.643 114.986 115.700 -0.118 0.000 2.600 371 S HA 0.230 4.700 4.470 -0.000 0.000 0.300 371 S C -1.314 173.259 174.600 -0.046 0.000 1.087 371 S CA -0.781 57.325 58.200 -0.155 0.000 0.965 371 S CB 0.825 64.059 63.200 0.056 0.000 1.089 371 S HN 0.592 nan 8.310 nan 0.000 0.496 372 W N 4.569 125.741 121.300 -0.213 0.000 2.595 372 W HA -0.031 4.629 4.660 -0.000 0.000 0.362 372 W C -2.608 173.952 176.519 0.070 0.000 1.109 372 W CA -0.609 56.770 57.345 0.056 0.000 1.150 372 W CB -0.058 29.554 29.460 0.254 0.000 1.185 372 W HN 0.367 nan 8.180 nan 0.000 0.587 373 P HA -0.039 nan 4.420 nan 0.000 0.272 373 P C 0.537 177.676 177.300 -0.268 0.000 1.230 373 P CA 0.337 63.328 63.100 -0.181 0.000 0.788 373 P CB 0.578 32.205 31.700 -0.123 0.000 0.949 374 E N 0.371 120.495 120.200 -0.126 0.000 2.150 374 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 374 E C 1.680 178.210 176.600 -0.116 0.000 0.985 374 E CA 1.518 57.860 56.400 -0.097 0.000 0.814 374 E CB -0.330 29.349 29.700 -0.035 0.000 0.752 374 E HN 0.515 nan 8.360 nan 0.000 0.466 375 S N 1.157 116.801 115.700 -0.094 0.000 2.419 375 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 375 S C 2.051 176.608 174.600 -0.073 0.000 1.016 375 S CA 0.655 58.839 58.200 -0.026 0.000 0.974 375 S CB -0.290 62.935 63.200 0.042 0.000 0.786 375 S HN 0.166 nan 8.310 nan 0.000 0.492 376 L N 0.269 121.287 121.223 -0.341 0.000 2.209 376 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 376 L C 2.356 178.930 176.870 -0.492 0.000 1.094 376 L CA 0.552 54.992 54.840 -0.666 0.000 0.790 376 L CB -0.451 40.807 42.059 -1.335 0.000 0.932 376 L HN 0.269 nan 8.230 nan 0.000 0.447 377 I N -0.046 120.288 120.570 -0.393 0.000 2.208 377 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 377 I C 2.805 178.910 176.117 -0.019 0.000 1.097 377 I CA 1.476 62.758 61.300 -0.029 0.000 1.363 377 I CB -0.301 37.724 38.000 0.041 0.000 1.051 377 I HN 0.216 nan 8.210 nan 0.000 0.413 378 R N 1.048 121.512 120.500 -0.060 0.000 2.090 378 R HA -0.167 4.173 4.340 -0.000 0.000 0.228 378 R C 2.380 178.649 176.300 -0.051 0.000 1.110 378 R CA 1.330 57.412 56.100 -0.031 0.000 0.973 378 R CB -0.084 30.203 30.300 -0.022 0.000 0.869 378 R HN 0.205 nan 8.270 nan 0.000 0.440 379 K N -0.294 120.043 120.400 -0.105 0.000 2.025 379 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 379 K C 1.744 178.228 176.600 -0.193 0.000 1.049 379 K CA 1.919 58.110 56.287 -0.159 0.000 0.933 379 K CB -0.007 32.343 32.500 -0.250 0.000 0.714 379 K HN 0.365 nan 8.250 nan 0.000 0.438 380 T N -3.852 110.589 114.554 -0.188 0.000 3.037 380 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 380 T C 1.241 175.764 174.700 -0.295 0.000 1.073 380 T CA 0.710 62.675 62.100 -0.225 0.000 1.091 380 T CB 0.345 69.059 68.868 -0.257 0.000 0.935 380 T HN 0.376 nan 8.240 nan 0.000 0.488 381 G N 0.950 109.697 108.800 -0.089 0.000 2.147 381 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 381 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 381 G C -0.397 174.618 174.900 0.191 0.000 1.005 381 G CA 0.093 45.207 45.100 0.023 0.000 0.713 381 G HN 0.574 nan 8.290 nan 0.000 0.515 382 Y N 1.733 122.153 120.300 0.200 0.000 2.417 382 Y HA 0.537 5.087 4.550 -0.000 0.000 0.336 382 Y C 1.264 177.335 175.900 0.284 0.000 0.961 382 Y CA -1.149 57.068 58.100 0.194 0.000 1.215 382 Y CB 0.664 39.229 38.460 0.176 0.000 1.120 382 Y HN 0.337 nan 8.280 nan 0.000 0.499 383 T N 0.147 114.886 114.554 0.308 0.000 2.926 383 T HA 0.034 4.384 4.350 -0.000 0.000 0.307 383 T C 1.400 176.187 174.700 0.145 0.000 1.059 383 T CA -0.665 61.577 62.100 0.238 0.000 1.122 383 T CB 0.816 69.764 68.868 0.133 0.000 0.972 383 T HN 0.519 nan 8.240 nan 0.000 0.545 384 L N 1.238 122.579 121.223 0.196 0.000 2.123 384 L HA -0.151 4.189 4.340 -0.000 0.000 0.217 384 L C 2.492 179.308 176.870 -0.091 0.000 1.081 384 L CA 2.313 57.161 54.840 0.013 0.000 0.772 384 L CB -1.469 40.673 42.059 0.138 0.000 0.890 384 L HN 1.015 nan 8.230 nan 0.000 0.437 385 E N -0.785 119.402 120.200 -0.022 0.000 2.047 385 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 385 E C 2.311 178.859 176.600 -0.085 0.000 0.987 385 E CA 1.544 57.916 56.400 -0.046 0.000 0.799 385 E CB -0.296 29.403 29.700 -0.002 0.000 0.752 385 E HN 0.647 nan 8.360 nan 0.000 0.449 386 S N -0.201 115.455 115.700 -0.075 0.000 2.447 386 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 386 S C 1.816 176.275 174.600 -0.236 0.000 1.006 386 S CA 0.922 59.050 58.200 -0.120 0.000 0.957 386 S CB -0.437 62.717 63.200 -0.077 0.000 0.773 386 S HN 0.356 nan 8.310 nan 0.000 0.507 387 L N 0.526 121.570 121.223 -0.299 0.000 2.492 387 L HA 0.212 4.552 4.340 -0.000 0.000 0.223 387 L C 2.567 179.234 176.870 -0.338 0.000 1.132 387 L CA 0.383 54.984 54.840 -0.397 0.000 0.850 387 L CB -0.457 41.288 42.059 -0.524 0.000 0.966 387 L HN 0.275 nan 8.230 nan 0.000 0.454 388 K N 1.272 121.519 120.400 -0.255 0.000 2.032 388 K HA -0.219 4.101 4.320 -0.000 0.000 0.218 388 K C -0.394 176.099 176.600 -0.177 0.000 1.054 388 K CA 2.125 58.288 56.287 -0.207 0.000 0.941 388 K CB -0.900 31.516 32.500 -0.140 0.000 0.720 388 K HN 0.169 nan 8.250 nan 0.000 0.449 389 P HA -0.193 nan 4.420 nan 0.000 0.216 389 P C 1.659 178.866 177.300 -0.156 0.000 1.153 389 P CA 1.259 64.315 63.100 -0.074 0.000 0.858 389 P CB -0.115 31.598 31.700 0.022 0.000 0.789 390 C N -1.636 117.422 119.300 -0.403 0.000 2.475 390 C HA 0.059 4.519 4.460 -0.000 0.000 0.279 390 C C 2.480 177.239 174.990 -0.385 0.000 1.322 390 C CA 0.098 58.647 59.018 -0.782 0.000 1.734 390 C CB -1.959 25.065 27.740 -1.193 0.000 2.005 390 C HN 0.075 nan 8.230 nan 0.000 0.495 391 L N 0.989 122.025 121.223 -0.312 0.000 2.083 391 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 391 L C 2.381 179.181 176.870 -0.117 0.000 1.083 391 L CA 2.064 56.765 54.840 -0.231 0.000 0.752 391 L CB -0.703 41.158 42.059 -0.330 0.000 0.899 391 L HN 0.339 nan 8.230 nan 0.000 0.433 392 M N -0.999 118.541 119.600 -0.100 0.000 2.086 392 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 392 M C 1.836 178.155 176.300 0.033 0.000 1.067 392 M CA 1.895 57.191 55.300 -0.006 0.000 1.116 392 M CB -0.597 31.990 32.600 -0.022 0.000 1.348 392 M HN 0.172 nan 8.290 nan 0.000 0.407 393 D N 0.514 120.903 120.400 -0.017 0.000 2.133 393 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 393 D C 2.004 178.375 176.300 0.119 0.000 0.997 393 D CA 1.285 55.278 54.000 -0.011 0.000 0.840 393 D CB -0.346 40.373 40.800 -0.135 0.000 0.947 393 D HN 0.343 nan 8.370 nan 0.000 0.452 394 L N -0.187 121.127 121.223 0.151 0.000 2.156 394 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 394 L C 2.406 179.415 176.870 0.231 0.000 1.095 394 L CA 0.921 55.884 54.840 0.205 0.000 0.770 394 L CB -0.239 41.876 42.059 0.093 0.000 0.914 394 L HN 0.240 nan 8.230 nan 0.000 0.439 395 H N -0.800 118.319 119.070 0.082 0.000 2.299 395 H HA -0.234 4.322 4.556 -0.000 0.000 0.302 395 H C 2.305 177.698 175.328 0.109 0.000 1.078 395 H CA 1.536 57.649 56.048 0.108 0.000 1.323 395 H CB 0.436 30.213 29.762 0.026 0.000 1.381 395 H HN 0.218 nan 8.280 nan 0.000 0.498 396 Q N 0.226 120.044 119.800 0.031 0.000 2.062 396 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 396 Q C 2.368 178.408 176.000 0.065 0.000 0.996 396 Q CA 2.778 58.568 55.803 -0.022 0.000 0.859 396 Q CB -0.566 28.171 28.738 -0.001 0.000 0.920 396 Q HN 0.428 nan 8.270 nan 0.000 0.415 397 T N -0.211 114.430 114.554 0.144 0.000 2.635 397 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 397 T C 1.355 176.166 174.700 0.185 0.000 1.040 397 T CA 1.564 63.764 62.100 0.167 0.000 1.156 397 T CB -0.663 68.321 68.868 0.193 0.000 0.863 397 T HN 0.340 nan 8.240 nan 0.000 0.430 398 Y N 1.813 122.140 120.300 0.045 0.000 2.181 398 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 398 Y C 2.131 178.078 175.900 0.078 0.000 1.146 398 Y CA 0.572 58.714 58.100 0.070 0.000 1.164 398 Y CB -0.953 37.586 38.460 0.131 0.000 0.982 398 Y HN 0.176 nan 8.280 nan 0.000 0.515 399 L N -0.332 120.927 121.223 0.060 0.000 2.012 399 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 399 L C 2.192 179.064 176.870 0.003 0.000 1.073 399 L CA 2.006 56.801 54.840 -0.074 0.000 0.748 399 L CB -0.467 41.502 42.059 -0.150 0.000 0.891 399 L HN 0.034 nan 8.230 nan 0.000 0.431 400 K N -0.333 120.100 120.400 0.055 0.000 2.418 400 K HA 0.071 4.391 4.320 -0.000 0.000 0.195 400 K C 1.971 178.652 176.600 0.135 0.000 1.035 400 K CA 0.676 57.011 56.287 0.080 0.000 1.003 400 K CB -0.156 32.396 32.500 0.086 0.000 0.793 400 K HN 0.230 nan 8.250 nan 0.000 0.494 401 A N 1.928 124.848 122.820 0.166 0.000 1.915 401 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 401 A C -0.558 177.137 177.584 0.186 0.000 1.198 401 A CA 1.651 53.804 52.037 0.194 0.000 0.647 401 A CB -1.574 17.588 19.000 0.270 0.000 0.825 401 A HN 0.192 nan 8.150 nan 0.000 0.456 402 P HA -0.123 nan 4.420 nan 0.000 0.218 402 P C 1.031 178.396 177.300 0.108 0.000 1.148 402 P CA 1.351 64.523 63.100 0.119 0.000 0.822 402 P CB -0.035 31.714 31.700 0.082 0.000 0.784 403 Q N -2.698 117.163 119.800 0.101 0.000 2.360 403 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 403 Q C 0.344 176.391 176.000 0.077 0.000 0.915 403 Q CA 0.068 55.913 55.803 0.071 0.000 0.943 403 Q CB -0.852 27.908 28.738 0.037 0.000 1.064 403 Q HN 0.422 nan 8.270 nan 0.000 0.511 404 H N -0.903 118.196 119.070 0.049 0.000 2.732 404 H HA 0.246 4.802 4.556 -0.000 0.000 0.351 404 H C 1.090 176.444 175.328 0.043 0.000 1.090 404 H CA 0.356 56.432 56.048 0.045 0.000 1.431 404 H CB 1.137 30.928 29.762 0.050 0.000 1.447 404 H HN 0.183 nan 8.280 nan 0.000 0.582 405 A N 3.550 126.271 122.820 -0.165 0.000 1.978 405 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 405 A C 0.777 178.468 177.584 0.178 0.000 1.170 405 A CA 1.164 53.205 52.037 0.007 0.000 0.636 405 A CB -0.154 18.804 19.000 -0.070 0.000 0.810 405 A HN 0.732 nan 8.150 nan 0.000 0.448 406 Q N -0.429 119.633 119.800 0.437 0.000 2.278 406 Q HA 0.471 4.811 4.340 -0.000 0.000 0.257 406 Q C 0.108 176.218 176.000 0.185 0.000 0.928 406 Q CA -0.021 55.949 55.803 0.278 0.000 0.932 406 Q CB 1.430 30.306 28.738 0.230 0.000 1.221 406 Q HN 0.334 nan 8.270 nan 0.000 0.434 407 Q N 0.449 120.329 119.800 0.132 0.000 2.140 407 Q HA 0.218 4.558 4.340 -0.000 0.000 0.227 407 Q C 0.562 176.628 176.000 0.110 0.000 0.798 407 Q CA 0.088 55.963 55.803 0.120 0.000 0.987 407 Q CB 0.959 29.766 28.738 0.115 0.000 1.161 407 Q HN 0.536 nan 8.270 nan 0.000 0.480 408 S N 0.736 116.494 115.700 0.097 0.000 2.402 408 S HA 0.014 4.484 4.470 -0.000 0.000 0.229 408 S C 1.901 176.571 174.600 0.117 0.000 1.021 408 S CA 0.725 58.982 58.200 0.095 0.000 0.974 408 S CB 0.084 63.332 63.200 0.081 0.000 0.800 408 S HN 0.311 nan 8.310 nan 0.000 0.484 409 I N 0.978 121.619 120.570 0.118 0.000 2.233 409 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 409 I C 2.645 178.959 176.117 0.329 0.000 1.093 409 I CA 0.985 62.398 61.300 0.189 0.000 1.380 409 I CB -0.222 37.808 38.000 0.050 0.000 1.067 409 I HN 0.130 nan 8.210 nan 0.000 0.413 410 R N 0.606 121.286 120.500 0.300 0.000 2.103 410 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 410 R C 2.246 178.649 176.300 0.172 0.000 1.142 410 R CA 1.399 57.663 56.100 0.274 0.000 0.960 410 R CB -0.211 30.223 30.300 0.223 0.000 0.858 410 R HN 0.344 nan 8.270 nan 0.000 0.439 411 E N 0.542 120.830 120.200 0.147 0.000 2.077 411 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 411 E C 1.802 178.463 176.600 0.102 0.000 0.989 411 E CA 1.135 57.598 56.400 0.105 0.000 0.800 411 E CB -0.147 29.606 29.700 0.088 0.000 0.746 411 E HN 0.297 nan 8.360 nan 0.000 0.452 412 K N 0.020 120.501 120.400 0.134 0.000 2.032 412 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 412 K C 1.390 177.982 176.600 -0.013 0.000 1.048 412 K CA 1.200 57.534 56.287 0.077 0.000 0.927 412 K CB -0.176 32.390 32.500 0.110 0.000 0.712 412 K HN 0.062 nan 8.250 nan 0.000 0.441 413 Y N 0.662 120.926 120.300 -0.059 0.000 2.470 413 Y HA 0.139 4.689 4.550 -0.000 0.000 0.302 413 Y C 1.047 176.896 175.900 -0.085 0.000 1.194 413 Y CA 0.281 58.296 58.100 -0.142 0.000 1.271 413 Y CB 0.454 38.709 38.460 -0.342 0.000 1.092 413 Y HN 0.010 nan 8.280 nan 0.000 0.513 414 K N -0.287 120.148 120.400 0.058 0.000 2.379 414 K HA -0.011 4.309 4.320 -0.000 0.000 0.194 414 K C 0.652 177.274 176.600 0.038 0.000 1.031 414 K CA -0.099 56.211 56.287 0.038 0.000 1.037 414 K CB 0.170 32.693 32.500 0.037 0.000 0.824 414 K HN 0.198 nan 8.250 nan 0.000 0.516 415 N N 1.148 119.879 118.700 0.051 0.000 2.395 415 N HA -0.084 4.656 4.740 -0.000 0.000 0.246 415 N C 0.910 176.397 175.510 -0.038 0.000 1.246 415 N CA 0.275 53.333 53.050 0.014 0.000 0.879 415 N CB 0.960 39.467 38.487 0.034 0.000 1.098 415 N HN 0.098 nan 8.380 nan 0.000 0.444 416 S N 2.606 118.260 115.700 -0.076 0.000 2.442 416 S HA -0.184 4.286 4.470 -0.000 0.000 0.236 416 S C 1.620 176.061 174.600 -0.265 0.000 1.007 416 S CA 1.015 59.152 58.200 -0.105 0.000 0.965 416 S CB -0.044 63.110 63.200 -0.077 0.000 0.773 416 S HN 0.751 nan 8.310 nan 0.000 0.504 417 K N 0.397 120.593 120.400 -0.341 0.000 2.288 417 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 417 K C 0.259 176.306 176.600 -0.921 0.000 1.048 417 K CA 0.864 56.787 56.287 -0.607 0.000 0.956 417 K CB -0.157 31.973 32.500 -0.618 0.000 0.746 417 K HN 0.517 nan 8.250 nan 0.000 0.461 418 Y N 0.447 120.528 120.300 -0.366 0.000 2.720 418 Y HA 0.235 4.785 4.550 -0.000 0.000 0.277 418 Y C -0.407 175.417 175.900 -0.126 0.000 1.144 418 Y CA -0.617 57.315 58.100 -0.280 0.000 1.221 418 Y CB -0.002 38.285 38.460 -0.288 0.000 1.163 418 Y HN 0.154 nan 8.280 nan 0.000 0.537 419 H N -1.248 117.851 119.070 0.049 0.000 2.921 419 H HA -0.211 4.345 4.556 -0.000 0.000 0.281 419 H C 1.695 177.055 175.328 0.054 0.000 1.165 419 H CA 0.914 56.986 56.048 0.041 0.000 1.151 419 H CB -1.574 28.215 29.762 0.046 0.000 1.311 419 H HN 0.659 nan 8.280 nan 0.000 0.361 420 G N -0.500 108.368 108.800 0.113 0.000 2.198 420 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 420 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 420 G C 1.156 176.091 174.900 0.059 0.000 1.025 420 G CA 0.695 45.840 45.100 0.075 0.000 0.769 420 G HN 0.498 nan 8.290 nan 0.000 0.507 421 V N 0.784 120.746 119.914 0.081 0.000 2.720 421 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 421 V C 2.867 178.865 176.094 -0.160 0.000 1.082 421 V CA 2.690 65.005 62.300 0.025 0.000 1.101 421 V CB -0.564 31.317 31.823 0.097 0.000 0.693 421 V HN 1.021 nan 8.190 nan 0.000 0.479 422 S N 0.230 115.740 115.700 -0.316 0.000 2.474 422 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 422 S C 1.729 176.269 174.600 -0.100 0.000 0.997 422 S CA 0.998 58.914 58.200 -0.474 0.000 0.949 422 S CB -0.503 62.428 63.200 -0.448 0.000 0.766 422 S HN 0.585 nan 8.310 nan 0.000 0.517 423 L N 0.183 121.390 121.223 -0.026 0.000 2.418 423 L HA 0.223 4.563 4.340 -0.000 0.000 0.218 423 L C 0.128 177.029 176.870 0.052 0.000 1.125 423 L CA -0.179 54.677 54.840 0.026 0.000 0.835 423 L CB -0.431 41.645 42.059 0.028 0.000 0.953 423 L HN 0.240 nan 8.230 nan 0.000 0.454 424 L N 0.244 121.512 121.223 0.075 0.000 2.467 424 L HA 0.027 4.367 4.340 -0.000 0.000 0.270 424 L C 0.330 177.264 176.870 0.106 0.000 1.205 424 L CA 0.454 55.355 54.840 0.103 0.000 0.828 424 L CB -0.278 41.863 42.059 0.137 0.000 1.101 424 L HN 0.002 nan 8.230 nan 0.000 0.479 425 N N 2.814 121.551 118.700 0.062 0.000 2.434 425 N HA 0.323 5.063 4.740 -0.000 0.000 0.272 425 N C -2.376 173.100 175.510 -0.057 0.000 1.040 425 N CA -1.144 51.903 53.050 -0.005 0.000 0.956 425 N CB 0.684 39.174 38.487 0.006 0.000 1.108 425 N HN 0.351 nan 8.380 nan 0.000 0.481 426 P HA 0.144 nan 4.420 nan 0.000 0.267 426 P C -2.610 174.655 177.300 -0.058 0.000 1.200 426 P CA -0.810 62.044 63.100 -0.410 0.000 0.772 426 P CB -0.119 31.110 31.700 -0.784 0.000 0.855 427 P HA 0.095 nan 4.420 nan 0.000 0.272 427 P C 0.756 178.173 177.300 0.195 0.000 1.223 427 P CA -0.069 63.124 63.100 0.156 0.000 0.784 427 P CB 0.442 32.290 31.700 0.246 0.000 0.923 428 E N -0.006 120.286 120.200 0.154 0.000 2.447 428 E HA 0.047 4.396 4.350 -0.000 0.000 0.195 428 E C -0.259 176.457 176.600 0.194 0.000 1.028 428 E CA 0.128 56.611 56.400 0.137 0.000 0.876 428 E CB 0.011 29.748 29.700 0.063 0.000 0.885 428 E HN 0.480 nan 8.360 nan 0.000 0.500 429 T N -2.360 112.301 114.554 0.178 0.000 2.883 429 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 429 T C 0.487 175.137 174.700 -0.084 0.000 1.158 429 T CA -0.875 61.302 62.100 0.129 0.000 1.007 429 T CB 1.539 70.452 68.868 0.076 0.000 1.186 429 T HN 0.041 nan 8.240 nan 0.000 0.499 430 L N 0.456 121.539 121.223 -0.234 0.000 2.463 430 L HA 0.345 4.685 4.340 -0.000 0.000 0.219 430 L C 1.005 177.643 176.870 -0.387 0.000 1.088 430 L CA 0.067 54.588 54.840 -0.530 0.000 0.849 430 L CB -0.163 41.565 42.059 -0.552 0.000 1.012 430 L HN 0.843 nan 8.230 nan 0.000 0.468 431 N N 0.429 119.043 118.700 -0.142 0.000 2.926 431 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 431 N C -0.148 175.349 175.510 -0.023 0.000 1.100 431 N CA 0.336 53.370 53.050 -0.027 0.000 0.777 431 N CB -1.229 37.310 38.487 0.086 0.000 1.112 431 N HN 0.164 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.182 121.223 -0.068 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 432 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502