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 1h24_1_B 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 0.000 175.796 176.094 -0.497 0.000 1.182 175 V CA 0.000 62.336 62.300 0.060 0.000 1.235 175 V CB 0.000 31.914 31.823 0.152 0.000 1.184 176 P HA -0.021 nan 4.420 nan 0.000 0.280 176 P C 0.642 177.678 177.300 -0.440 0.000 1.359 176 P CA 0.975 63.373 63.100 -1.170 0.000 0.744 176 P CB 0.006 31.328 31.700 -0.630 0.000 1.236 177 D N -1.541 118.668 120.400 -0.319 0.000 2.162 177 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 177 D C 1.101 177.120 176.300 -0.468 0.000 0.964 177 D CA 1.385 55.153 54.000 -0.387 0.000 0.847 177 D CB -0.413 40.123 40.800 -0.438 0.000 0.988 177 D HN 0.340 nan 8.370 nan 0.000 0.480 178 Y N -0.149 120.147 120.300 -0.007 0.000 2.481 178 Y HA 0.137 4.687 4.550 -0.000 0.000 0.247 178 Y C 1.822 177.821 175.900 0.166 0.000 1.151 178 Y CA -0.294 57.845 58.100 0.066 0.000 1.238 178 Y CB -0.008 38.485 38.460 0.054 0.000 1.179 178 Y HN -0.068 nan 8.280 nan 0.000 0.524 179 H N 0.659 119.814 119.070 0.142 0.000 2.292 179 H HA -0.213 4.343 4.556 -0.000 0.000 0.292 179 H C 1.944 177.361 175.328 0.149 0.000 1.100 179 H CA 2.123 58.247 56.048 0.126 0.000 1.238 179 H CB -0.130 29.684 29.762 0.088 0.000 1.355 179 H HN 0.269 nan 8.280 nan 0.000 0.484 180 E N 0.129 120.484 120.200 0.258 0.000 2.072 180 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 180 E C 1.889 178.629 176.600 0.233 0.000 0.982 180 E CA 0.968 57.496 56.400 0.214 0.000 0.803 180 E CB -0.147 29.635 29.700 0.137 0.000 0.755 180 E HN 0.385 nan 8.360 nan 0.000 0.453 181 D N -0.142 120.380 120.400 0.203 0.000 2.133 181 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 181 D C 1.829 178.263 176.300 0.222 0.000 1.001 181 D CA 1.317 55.436 54.000 0.199 0.000 0.844 181 D CB -0.164 40.765 40.800 0.216 0.000 0.944 181 D HN 0.250 nan 8.370 nan 0.000 0.447 182 I N -0.522 120.185 120.570 0.229 0.000 2.202 182 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 182 I C 2.266 178.489 176.117 0.177 0.000 1.091 182 I CA 0.962 62.384 61.300 0.203 0.000 1.368 182 I CB -0.326 37.764 38.000 0.150 0.000 1.058 182 I HN 0.085 nan 8.210 nan 0.000 0.410 183 H N 1.007 120.144 119.070 0.111 0.000 2.321 183 H HA -0.212 4.344 4.556 -0.000 0.000 0.295 183 H C 2.235 177.659 175.328 0.160 0.000 1.102 183 H CA 2.588 58.706 56.048 0.116 0.000 1.266 183 H CB -0.242 29.605 29.762 0.141 0.000 1.363 183 H HN 0.140 nan 8.280 nan 0.000 0.492 184 T N -0.447 114.217 114.554 0.183 0.000 2.674 184 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 184 T C 1.581 176.347 174.700 0.111 0.000 1.039 184 T CA 1.532 63.715 62.100 0.139 0.000 1.150 184 T CB -0.729 68.252 68.868 0.189 0.000 0.864 184 T HN 0.449 nan 8.240 nan 0.000 0.427 185 Y N 1.594 121.911 120.300 0.028 0.000 2.274 185 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 185 Y C 1.918 177.818 175.900 0.001 0.000 1.145 185 Y CA 0.899 59.010 58.100 0.019 0.000 1.203 185 Y CB -0.517 37.956 38.460 0.021 0.000 0.984 185 Y HN 0.166 nan 8.280 nan 0.000 0.533 186 L N -0.693 120.458 121.223 -0.120 0.000 2.156 186 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 186 L C 2.540 179.392 176.870 -0.029 0.000 1.095 186 L CA 0.659 55.378 54.840 -0.203 0.000 0.770 186 L CB -0.429 41.433 42.059 -0.328 0.000 0.914 186 L HN 0.037 nan 8.230 nan 0.000 0.439 187 R N 0.423 120.912 120.500 -0.017 0.000 2.075 187 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 187 R C 2.065 178.355 176.300 -0.016 0.000 1.126 187 R CA 1.565 57.678 56.100 0.021 0.000 0.963 187 R CB -0.489 29.783 30.300 -0.046 0.000 0.858 187 R HN 0.537 nan 8.270 nan 0.000 0.435 188 E N 0.176 120.335 120.200 -0.068 0.000 2.047 188 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 188 E C 1.700 178.220 176.600 -0.132 0.000 0.987 188 E CA 0.932 57.286 56.400 -0.076 0.000 0.799 188 E CB 0.048 29.724 29.700 -0.041 0.000 0.752 188 E HN 0.018 nan 8.360 nan 0.000 0.449 189 M N 1.511 120.944 119.600 -0.277 0.000 2.229 189 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 189 M C 2.125 178.372 176.300 -0.089 0.000 1.063 189 M CA 1.768 56.919 55.300 -0.247 0.000 1.114 189 M CB -1.011 31.329 32.600 -0.433 0.000 1.387 189 M HN 0.333 nan 8.290 nan 0.000 0.420 190 E N -0.362 119.828 120.200 -0.017 0.000 2.204 190 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 190 E C 1.816 178.431 176.600 0.026 0.000 0.990 190 E CA 1.264 57.696 56.400 0.053 0.000 0.821 190 E CB -0.585 29.200 29.700 0.143 0.000 0.750 190 E HN 0.274 nan 8.360 nan 0.000 0.477 191 V N 1.518 121.436 119.914 0.007 0.000 2.453 191 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 191 V C 2.094 178.189 176.094 0.001 0.000 1.048 191 V CA 1.918 64.222 62.300 0.008 0.000 1.049 191 V CB -0.350 31.477 31.823 0.007 0.000 0.672 191 V HN 0.252 nan 8.190 nan 0.000 0.457 192 K N -0.904 119.489 120.400 -0.012 0.000 2.288 192 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 192 K C 1.661 178.258 176.600 -0.005 0.000 1.048 192 K CA 1.172 57.452 56.287 -0.011 0.000 0.956 192 K CB -0.180 32.309 32.500 -0.020 0.000 0.746 192 K HN 0.420 nan 8.250 nan 0.000 0.461 193 C N 1.166 120.467 119.300 0.002 0.000 2.906 193 C HA 0.180 4.640 4.460 -0.000 0.000 0.274 193 C C 0.758 175.765 174.990 0.028 0.000 1.257 193 C CA -0.824 58.203 59.018 0.015 0.000 1.695 193 C CB -0.730 27.023 27.740 0.022 0.000 1.958 193 C HN 0.287 nan 8.230 nan 0.000 0.619 194 K N 2.187 122.602 120.400 0.026 0.000 2.448 194 K HA 0.172 4.492 4.320 -0.000 0.000 0.278 194 K C -2.295 174.323 176.600 0.031 0.000 1.009 194 K CA -0.571 55.736 56.287 0.034 0.000 0.995 194 K CB 0.511 33.028 32.500 0.028 0.000 0.917 194 K HN 0.138 nan 8.250 nan 0.000 0.481 195 P HA 0.087 nan 4.420 nan 0.000 0.277 195 P C -1.476 175.865 177.300 0.069 0.000 1.271 195 P CA -0.579 62.550 63.100 0.049 0.000 0.795 195 P CB 0.439 32.197 31.700 0.097 0.000 1.101 196 K N -0.159 120.294 120.400 0.089 0.000 2.249 196 K HA 0.237 4.557 4.320 -0.000 0.000 0.280 196 K C 0.486 177.167 176.600 0.136 0.000 1.033 196 K CA -0.627 55.715 56.287 0.093 0.000 0.946 196 K CB 0.553 33.092 32.500 0.065 0.000 1.005 196 K HN 0.003 nan 8.250 nan 0.000 0.469 197 V N 3.166 123.109 119.914 0.049 0.000 2.490 197 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 197 V C 2.251 178.324 176.094 -0.035 0.000 1.061 197 V CA 2.280 64.579 62.300 -0.003 0.000 1.064 197 V CB -0.915 30.873 31.823 -0.058 0.000 0.670 197 V HN 1.108 nan 8.190 nan 0.000 0.461 198 G N -0.401 108.394 108.800 -0.009 0.000 2.394 198 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.214 198 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.214 198 G C 1.310 176.165 174.900 -0.074 0.000 1.176 198 G CA 1.014 46.088 45.100 -0.043 0.000 0.786 198 G HN 0.648 nan 8.290 nan 0.000 0.533 199 Y N 0.913 121.200 120.300 -0.022 0.000 2.725 199 Y HA -0.461 4.089 4.550 -0.000 0.000 0.225 199 Y C 2.216 178.111 175.900 -0.009 0.000 1.436 199 Y CA 2.666 60.757 58.100 -0.015 0.000 0.920 199 Y CB -1.162 37.291 38.460 -0.010 0.000 0.673 199 Y HN 0.254 nan 8.280 nan 0.000 0.564 200 M N 0.876 120.197 119.600 -0.465 0.000 2.213 200 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 200 M C 1.982 178.233 176.300 -0.081 0.000 1.062 200 M CA 2.070 57.206 55.300 -0.273 0.000 1.105 200 M CB -0.425 31.949 32.600 -0.377 0.000 1.385 200 M HN 0.439 nan 8.290 nan 0.000 0.417 201 K N -0.494 119.859 120.400 -0.078 0.000 2.280 201 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 201 K C 1.201 177.798 176.600 -0.004 0.000 1.047 201 K CA 0.850 57.114 56.287 -0.038 0.000 0.942 201 K CB -0.041 32.435 32.500 -0.041 0.000 0.739 201 K HN 0.296 nan 8.250 nan 0.000 0.457 202 K N 0.585 121.000 120.400 0.024 0.000 2.404 202 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 202 K C 0.103 176.732 176.600 0.048 0.000 1.023 202 K CA 0.295 56.603 56.287 0.035 0.000 1.094 202 K CB 0.619 33.145 32.500 0.043 0.000 0.841 202 K HN 0.129 nan 8.250 nan 0.000 0.523 203 Q N 1.764 121.601 119.800 0.062 0.000 2.430 203 Q HA 0.150 4.490 4.340 -0.000 0.000 0.245 203 Q C -1.763 174.261 176.000 0.041 0.000 1.021 203 Q CA -1.665 54.179 55.803 0.069 0.000 0.867 203 Q CB 1.525 30.335 28.738 0.120 0.000 1.210 203 Q HN -0.027 nan 8.270 nan 0.000 0.487 204 P HA -0.162 nan 4.420 nan 0.000 0.216 204 P C 0.473 177.786 177.300 0.021 0.000 1.150 204 P CA 1.295 64.407 63.100 0.020 0.000 0.837 204 P CB 0.563 32.272 31.700 0.016 0.000 0.786 205 D N -0.631 119.787 120.400 0.029 0.000 2.395 205 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 205 D C 0.666 176.987 176.300 0.035 0.000 1.110 205 D CA -0.247 53.770 54.000 0.028 0.000 0.835 205 D CB 0.017 40.834 40.800 0.029 0.000 0.965 205 D HN 0.228 nan 8.370 nan 0.000 0.505 206 I N -2.520 118.076 120.570 0.043 0.000 2.969 206 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 206 I C -0.508 175.630 176.117 0.035 0.000 1.149 206 I CA -0.800 60.530 61.300 0.049 0.000 1.008 206 I CB 2.136 40.183 38.000 0.078 0.000 1.232 206 I HN -0.169 nan 8.210 nan 0.000 0.435 207 T N -1.093 113.478 114.554 0.028 0.000 2.742 207 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 207 T C 0.419 175.119 174.700 0.000 0.000 1.025 207 T CA -0.755 61.346 62.100 0.002 0.000 1.020 207 T CB 1.372 70.240 68.868 -0.001 0.000 1.317 207 T HN 0.612 nan 8.240 nan 0.000 0.538 208 N N 0.255 118.939 118.700 -0.027 0.000 2.381 208 N HA 0.014 4.754 4.740 -0.000 0.000 0.182 208 N C 1.800 177.325 175.510 0.024 0.000 1.025 208 N CA 0.759 53.797 53.050 -0.020 0.000 0.888 208 N CB -0.421 38.039 38.487 -0.046 0.000 0.965 208 N HN 0.544 nan 8.380 nan 0.000 0.438 209 S N 0.544 116.258 115.700 0.023 0.000 2.406 209 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 209 S C 1.936 176.568 174.600 0.053 0.000 1.030 209 S CA 0.512 58.736 58.200 0.040 0.000 0.958 209 S CB 0.079 63.292 63.200 0.022 0.000 0.811 209 S HN 0.289 nan 8.310 nan 0.000 0.489 210 M N 1.024 120.651 119.600 0.045 0.000 2.229 210 M HA -0.039 4.440 4.480 -0.000 0.000 0.264 210 M C 2.329 178.672 176.300 0.072 0.000 1.063 210 M CA 1.125 56.456 55.300 0.051 0.000 1.114 210 M CB -0.344 32.282 32.600 0.043 0.000 1.387 210 M HN 0.177 nan 8.290 nan 0.000 0.420 211 R N 0.978 121.526 120.500 0.081 0.000 2.073 211 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 211 R C 2.225 178.587 176.300 0.103 0.000 1.134 211 R CA 1.733 57.895 56.100 0.104 0.000 0.952 211 R CB -0.305 30.061 30.300 0.111 0.000 0.850 211 R HN 0.356 nan 8.270 nan 0.000 0.433 212 A N 1.289 124.168 122.820 0.098 0.000 1.908 212 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 212 A C 2.192 179.844 177.584 0.114 0.000 1.181 212 A CA 1.558 53.662 52.037 0.111 0.000 0.627 212 A CB -0.562 18.529 19.000 0.152 0.000 0.818 212 A HN 0.395 nan 8.150 nan 0.000 0.445 213 I N -0.908 119.727 120.570 0.108 0.000 2.286 213 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 213 I C 2.458 178.660 176.117 0.142 0.000 1.115 213 I CA 1.391 62.756 61.300 0.108 0.000 1.392 213 I CB -0.241 37.801 38.000 0.070 0.000 1.065 213 I HN 0.454 nan 8.210 nan 0.000 0.418 214 L N 0.346 121.652 121.223 0.139 0.000 2.072 214 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 214 L C 2.311 179.329 176.870 0.247 0.000 1.079 214 L CA 1.645 56.603 54.840 0.198 0.000 0.752 214 L CB -0.325 41.827 42.059 0.155 0.000 0.906 214 L HN -0.064 nan 8.230 nan 0.000 0.436 215 V N -0.101 119.907 119.914 0.157 0.000 2.515 215 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 215 V C 2.239 178.393 176.094 0.101 0.000 1.058 215 V CA 1.826 64.190 62.300 0.107 0.000 1.064 215 V CB -0.869 30.982 31.823 0.047 0.000 0.675 215 V HN 0.541 nan 8.190 nan 0.000 0.461 216 D N -1.022 119.452 120.400 0.123 0.000 2.117 216 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 216 D C 1.856 178.258 176.300 0.171 0.000 0.987 216 D CA 1.424 55.493 54.000 0.115 0.000 0.829 216 D CB -0.175 40.696 40.800 0.120 0.000 0.961 216 D HN 0.545 nan 8.370 nan 0.000 0.460 217 W N 0.752 122.082 121.300 0.049 0.000 2.388 217 W HA -0.018 4.642 4.660 -0.000 0.000 0.294 217 W C 1.672 178.238 176.519 0.078 0.000 1.212 217 W CA 1.052 58.436 57.345 0.063 0.000 1.271 217 W CB -0.328 29.174 29.460 0.070 0.000 1.126 217 W HN 0.014 nan 8.180 nan 0.000 0.535 218 L N -0.306 120.950 121.223 0.055 0.000 2.141 218 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 218 L C 2.214 179.013 176.870 -0.117 0.000 1.094 218 L CA 0.864 55.629 54.840 -0.125 0.000 0.763 218 L CB -1.209 40.859 42.059 0.015 0.000 0.908 218 L HN -0.169 nan 8.230 nan 0.000 0.437 219 V N 0.301 120.190 119.914 -0.043 0.000 2.295 219 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 219 V C 2.347 178.409 176.094 -0.053 0.000 1.049 219 V CA 2.008 64.293 62.300 -0.025 0.000 1.024 219 V CB -0.502 31.329 31.823 0.014 0.000 0.648 219 V HN 0.523 nan 8.190 nan 0.000 0.447 220 E N -0.143 120.006 120.200 -0.084 0.000 2.152 220 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 220 E C 2.199 178.694 176.600 -0.175 0.000 0.983 220 E CA 1.164 57.507 56.400 -0.095 0.000 0.818 220 E CB -0.244 29.426 29.700 -0.050 0.000 0.758 220 E HN 0.462 nan 8.360 nan 0.000 0.467 221 V N 1.366 121.085 119.914 -0.325 0.000 2.343 221 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 221 V C 2.410 178.469 176.094 -0.059 0.000 1.051 221 V CA 2.002 64.139 62.300 -0.272 0.000 1.036 221 V CB -1.003 30.515 31.823 -0.509 0.000 0.654 221 V HN 0.430 nan 8.190 nan 0.000 0.451 222 G N -0.481 108.287 108.800 -0.053 0.000 2.422 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 222 G C 1.508 176.419 174.900 0.018 0.000 1.146 222 G CA 0.685 45.797 45.100 0.020 0.000 0.769 222 G HN 0.471 nan 8.290 nan 0.000 0.547 223 E N 0.290 120.478 120.200 -0.019 0.000 2.112 223 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 223 E C 2.312 178.867 176.600 -0.075 0.000 0.979 223 E CA 0.942 57.331 56.400 -0.019 0.000 0.814 223 E CB -0.280 29.414 29.700 -0.010 0.000 0.762 223 E HN 0.514 nan 8.360 nan 0.000 0.460 224 E N 0.324 120.439 120.200 -0.141 0.000 2.049 224 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 224 E C 1.348 177.706 176.600 -0.403 0.000 1.007 224 E CA 1.430 57.651 56.400 -0.299 0.000 0.809 224 E CB -0.425 29.032 29.700 -0.405 0.000 0.749 224 E HN 0.351 nan 8.360 nan 0.000 0.450 225 Y N 0.123 120.370 120.300 -0.089 0.000 2.490 225 Y HA 0.263 4.813 4.550 -0.000 0.000 0.281 225 Y C 0.210 176.085 175.900 -0.041 0.000 1.174 225 Y CA 0.389 58.436 58.100 -0.089 0.000 1.295 225 Y CB 0.226 38.593 38.460 -0.156 0.000 1.062 225 Y HN -0.058 nan 8.280 nan 0.000 0.522 226 K N 0.471 120.903 120.400 0.053 0.000 3.125 226 K HA -0.198 4.122 4.320 -0.000 0.000 0.268 226 K C -0.719 175.934 176.600 0.088 0.000 1.078 226 K CA 0.075 56.394 56.287 0.054 0.000 0.775 226 K CB -1.819 30.700 32.500 0.032 0.000 1.253 226 K HN 0.323 nan 8.250 nan 0.000 0.486 227 L N 1.121 122.406 121.223 0.103 0.000 2.453 227 L HA 0.145 4.485 4.340 -0.000 0.000 0.261 227 L C 1.300 178.234 176.870 0.106 0.000 1.179 227 L CA -0.730 54.176 54.840 0.111 0.000 0.813 227 L CB 0.393 42.525 42.059 0.121 0.000 1.110 227 L HN 0.098 nan 8.230 nan 0.000 0.466 228 Q N 1.107 120.970 119.800 0.104 0.000 2.432 228 Q HA 0.002 4.342 4.340 -0.000 0.000 0.264 228 Q C 0.599 176.669 176.000 0.117 0.000 1.035 228 Q CA 0.004 55.871 55.803 0.107 0.000 0.908 228 Q CB 0.282 29.075 28.738 0.091 0.000 1.280 228 Q HN 0.457 nan 8.270 nan 0.000 0.455 229 N N 1.506 120.287 118.700 0.135 0.000 2.289 229 N HA -0.177 4.562 4.740 -0.000 0.000 0.184 229 N C 1.360 176.977 175.510 0.178 0.000 1.016 229 N CA 0.794 53.943 53.050 0.164 0.000 0.872 229 N CB 0.124 38.721 38.487 0.184 0.000 0.973 229 N HN 0.519 nan 8.380 nan 0.000 0.433 230 E N 0.869 121.132 120.200 0.105 0.000 2.051 230 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 230 E C 1.500 178.157 176.600 0.094 0.000 0.991 230 E CA 1.566 58.012 56.400 0.076 0.000 0.799 230 E CB -0.665 29.070 29.700 0.058 0.000 0.748 230 E HN 0.255 nan 8.360 nan 0.000 0.449 231 T N 1.883 116.492 114.554 0.092 0.000 2.737 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 231 T C 1.801 176.509 174.700 0.014 0.000 1.040 231 T CA 1.279 63.419 62.100 0.066 0.000 1.142 231 T CB -0.341 68.585 68.868 0.096 0.000 0.861 231 T HN 0.167 nan 8.240 nan 0.000 0.456 232 L N 0.018 121.274 121.223 0.054 0.000 2.027 232 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 232 L C 2.480 179.320 176.870 -0.049 0.000 1.074 232 L CA 1.986 56.833 54.840 0.011 0.000 0.745 232 L CB -0.461 41.625 42.059 0.045 0.000 0.898 232 L HN 0.310 nan 8.230 nan 0.000 0.433 233 H N -0.167 118.863 119.070 -0.066 0.000 2.352 233 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 233 H C 2.240 177.462 175.328 -0.177 0.000 1.097 233 H CA 1.958 57.955 56.048 -0.086 0.000 1.311 233 H CB -0.233 29.497 29.762 -0.053 0.000 1.377 233 H HN 0.262 nan 8.280 nan 0.000 0.504 234 L N -0.502 120.630 121.223 -0.151 0.000 2.046 234 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 234 L C 2.699 179.025 176.870 -0.906 0.000 1.077 234 L CA 0.987 55.520 54.840 -0.512 0.000 0.747 234 L CB -0.512 41.241 42.059 -0.510 0.000 0.896 234 L HN 0.326 nan 8.230 nan 0.000 0.432 235 A N -0.444 122.043 122.820 -0.555 0.000 1.933 235 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 235 A C 2.337 179.770 177.584 -0.252 0.000 1.175 235 A CA 1.688 53.463 52.037 -0.436 0.000 0.628 235 A CB -0.753 18.144 19.000 -0.173 0.000 0.814 235 A HN 0.193 nan 8.150 nan 0.000 0.444 236 V N 1.341 121.145 119.914 -0.185 0.000 2.358 236 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 236 V C 2.542 178.602 176.094 -0.056 0.000 1.047 236 V CA 2.030 64.277 62.300 -0.088 0.000 1.035 236 V CB -0.980 30.783 31.823 -0.101 0.000 0.658 236 V HN 0.804 nan 8.190 nan 0.000 0.452 237 N N -0.073 118.565 118.700 -0.104 0.000 2.094 237 N HA -0.244 4.495 4.740 -0.000 0.000 0.191 237 N C 1.948 177.520 175.510 0.103 0.000 1.023 237 N CA 1.974 55.016 53.050 -0.012 0.000 0.857 237 N CB -0.193 38.282 38.487 -0.020 0.000 1.013 237 N HN 0.503 nan 8.380 nan 0.000 0.426 238 Y N 1.300 121.579 120.300 -0.034 0.000 2.200 238 Y HA -0.012 4.538 4.550 -0.000 0.000 0.290 238 Y C 2.532 178.430 175.900 -0.005 0.000 1.137 238 Y CA 0.249 58.325 58.100 -0.041 0.000 1.163 238 Y CB -0.893 37.518 38.460 -0.082 0.000 0.988 238 Y HN 0.033 nan 8.280 nan 0.000 0.518 239 I N 0.082 120.728 120.570 0.126 0.000 2.179 239 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 239 I C 2.016 178.173 176.117 0.068 0.000 1.088 239 I CA 1.664 63.017 61.300 0.088 0.000 1.357 239 I CB -0.411 37.625 38.000 0.060 0.000 1.051 239 I HN 0.088 nan 8.210 nan 0.000 0.409 240 D N 0.741 121.167 120.400 0.044 0.000 2.123 240 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 240 D C 2.371 178.561 176.300 -0.183 0.000 0.992 240 D CA 1.309 55.282 54.000 -0.046 0.000 0.833 240 D CB -0.247 40.614 40.800 0.102 0.000 0.954 240 D HN 0.278 nan 8.370 nan 0.000 0.455 241 R N -0.728 119.750 120.500 -0.038 0.000 2.115 241 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 241 R C 2.184 178.432 176.300 -0.088 0.000 1.111 241 R CA 0.460 56.527 56.100 -0.055 0.000 0.976 241 R CB -0.301 30.009 30.300 0.016 0.000 0.870 241 R HN 0.171 nan 8.270 nan 0.000 0.445 242 F N 0.884 120.742 119.950 -0.153 0.000 2.163 242 F HA -0.055 4.471 4.527 -0.000 0.000 0.297 242 F C 1.518 177.199 175.800 -0.199 0.000 1.094 242 F CA 1.273 59.186 58.000 -0.145 0.000 1.290 242 F CB 0.093 39.032 39.000 -0.102 0.000 1.017 242 F HN -0.110 nan 8.300 nan 0.000 0.483 243 L N -0.563 120.564 121.223 -0.160 0.000 2.610 243 L HA -0.033 4.307 4.340 -0.000 0.000 0.232 243 L C 1.939 178.446 176.870 -0.606 0.000 1.149 243 L CA 0.337 54.961 54.840 -0.360 0.000 0.872 243 L CB -0.561 41.268 42.059 -0.382 0.000 0.992 243 L HN 0.034 nan 8.230 nan 0.000 0.447 244 S N -1.067 114.310 115.700 -0.539 0.000 2.522 244 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 244 S C 1.740 176.220 174.600 -0.200 0.000 0.986 244 S CA 1.081 59.092 58.200 -0.315 0.000 0.929 244 S CB 0.105 63.190 63.200 -0.191 0.000 0.769 244 S HN 0.526 nan 8.310 nan 0.000 0.529 245 S N -0.017 115.515 115.700 -0.280 0.000 2.817 245 S HA 0.393 4.863 4.470 -0.000 0.000 0.262 245 S C -0.097 174.323 174.600 -0.300 0.000 1.051 245 S CA -0.550 57.501 58.200 -0.248 0.000 1.185 245 S CB 0.196 63.254 63.200 -0.237 0.000 1.152 245 S HN 0.114 nan 8.310 nan 0.000 0.653 246 M N 2.399 121.774 119.600 -0.374 0.000 2.213 246 M HA 0.449 4.929 4.480 -0.000 0.000 0.286 246 M C -0.896 175.312 176.300 -0.153 0.000 1.008 246 M CA -0.192 54.905 55.300 -0.339 0.000 0.937 246 M CB 1.616 33.809 32.600 -0.678 0.000 1.600 246 M HN 0.009 nan 8.290 nan 0.000 0.450 247 S N 1.984 117.643 115.700 -0.068 0.000 2.576 247 S HA 0.647 5.117 4.470 -0.000 0.000 0.276 247 S C 0.056 174.678 174.600 0.037 0.000 1.339 247 S CA -0.591 57.609 58.200 -0.000 0.000 1.039 247 S CB 1.081 64.283 63.200 0.003 0.000 0.902 247 S HN 0.510 nan 8.310 nan 0.000 0.516 248 V N 3.279 123.235 119.914 0.071 0.000 2.841 248 V HA 0.365 4.485 4.120 -0.000 0.000 0.310 248 V C -0.282 175.855 176.094 0.071 0.000 1.090 248 V CA -0.856 61.499 62.300 0.092 0.000 0.930 248 V CB 1.815 33.726 31.823 0.147 0.000 1.014 248 V HN 0.737 nan 8.190 nan 0.000 0.425 249 L N 3.961 125.220 121.223 0.059 0.000 2.417 249 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 249 L C 2.013 178.914 176.870 0.052 0.000 1.158 249 L CA -0.326 54.543 54.840 0.049 0.000 0.819 249 L CB 0.774 42.858 42.059 0.042 0.000 1.112 249 L HN 0.873 nan 8.230 nan 0.000 0.458 250 R N 1.679 122.205 120.500 0.043 0.000 2.139 250 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 250 R C 1.531 177.855 176.300 0.041 0.000 1.145 250 R CA 1.604 57.727 56.100 0.039 0.000 0.976 250 R CB -0.720 29.596 30.300 0.027 0.000 0.866 250 R HN 0.832 nan 8.270 nan 0.000 0.449 251 G N 0.950 109.778 108.800 0.047 0.000 2.509 251 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 251 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 251 G C 1.187 176.166 174.900 0.131 0.000 1.124 251 G CA 0.179 45.318 45.100 0.066 0.000 0.776 251 G HN 0.175 nan 8.290 nan 0.000 0.547 252 K N -0.266 120.190 120.400 0.094 0.000 2.353 252 K HA 0.256 4.576 4.320 -0.000 0.000 0.195 252 K C 1.957 178.561 176.600 0.007 0.000 1.031 252 K CA -0.385 55.934 56.287 0.053 0.000 1.079 252 K CB 0.047 32.557 32.500 0.018 0.000 0.857 252 K HN 0.285 nan 8.250 nan 0.000 0.535 253 L N 2.255 123.503 121.223 0.041 0.000 2.043 253 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 253 L C 2.433 179.310 176.870 0.012 0.000 1.075 253 L CA 1.991 56.851 54.840 0.034 0.000 0.752 253 L CB -0.444 41.647 42.059 0.054 0.000 0.891 253 L HN 0.272 nan 8.230 nan 0.000 0.432 254 Q N -1.365 118.452 119.800 0.029 0.000 2.167 254 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 254 Q C 2.198 178.198 176.000 -0.000 0.000 0.970 254 Q CA 1.602 57.422 55.803 0.029 0.000 0.855 254 Q CB -0.209 28.499 28.738 -0.051 0.000 0.911 254 Q HN 0.519 nan 8.270 nan 0.000 0.438 255 L N 0.054 121.122 121.223 -0.259 0.000 2.017 255 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 255 L C 2.136 178.811 176.870 -0.324 0.000 1.073 255 L CA 1.496 55.948 54.840 -0.647 0.000 0.745 255 L CB -0.704 40.789 42.059 -0.944 0.000 0.894 255 L HN 0.107 nan 8.230 nan 0.000 0.432 256 V N 0.048 119.807 119.914 -0.259 0.000 2.343 256 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 256 V C 2.614 178.587 176.094 -0.201 0.000 1.051 256 V CA 1.784 63.889 62.300 -0.324 0.000 1.036 256 V CB -1.615 30.011 31.823 -0.329 0.000 0.654 256 V HN 0.626 nan 8.190 nan 0.000 0.451 257 G N -0.620 108.150 108.800 -0.051 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 1.698 176.663 174.900 0.109 0.000 1.158 257 G CA 1.525 46.668 45.100 0.071 0.000 0.771 257 G HN 0.472 nan 8.290 nan 0.000 0.545 258 T N 1.567 116.209 114.554 0.147 0.000 2.737 258 T HA 0.055 4.405 4.350 -0.000 0.000 0.265 258 T C 2.812 177.449 174.700 -0.105 0.000 1.038 258 T CA 1.435 63.630 62.100 0.159 0.000 1.144 258 T CB -0.332 68.698 68.868 0.270 0.000 0.866 258 T HN 0.354 nan 8.240 nan 0.000 0.434 259 A N 1.290 124.014 122.820 -0.161 0.000 1.969 259 A HA 0.237 4.556 4.320 -0.000 0.000 0.218 259 A C 2.596 180.057 177.584 -0.205 0.000 1.169 259 A CA 1.653 53.555 52.037 -0.225 0.000 0.635 259 A CB -0.959 17.903 19.000 -0.229 0.000 0.810 259 A HN 0.491 nan 8.150 nan 0.000 0.445 260 A N -0.821 121.910 122.820 -0.148 0.000 1.858 260 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 260 A C 2.143 179.695 177.584 -0.053 0.000 1.190 260 A CA 2.246 54.261 52.037 -0.036 0.000 0.617 260 A CB -0.527 18.465 19.000 -0.012 0.000 0.827 260 A HN 0.479 nan 8.150 nan 0.000 0.443 261 M N -0.711 118.822 119.600 -0.113 0.000 2.149 261 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 261 M C 1.886 178.010 176.300 -0.294 0.000 1.064 261 M CA 1.612 56.846 55.300 -0.110 0.000 1.102 261 M CB -0.704 31.926 32.600 0.049 0.000 1.369 261 M HN 0.412 nan 8.290 nan 0.000 0.408 262 L N -0.607 120.187 121.223 -0.715 0.000 2.093 262 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 262 L C 2.003 178.738 176.870 -0.225 0.000 1.085 262 L CA 1.782 56.155 54.840 -0.777 0.000 0.755 262 L CB -0.672 40.866 42.059 -0.868 0.000 0.904 262 L HN 0.386 nan 8.230 nan 0.000 0.435 263 L N -0.683 120.473 121.223 -0.111 0.000 2.027 263 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 263 L C 2.692 179.676 176.870 0.190 0.000 1.074 263 L CA 1.156 56.017 54.840 0.035 0.000 0.745 263 L CB -0.870 41.198 42.059 0.015 0.000 0.898 263 L HN 0.391 nan 8.230 nan 0.000 0.433 264 A N -0.442 122.503 122.820 0.209 0.000 1.902 264 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 264 A C 2.485 180.191 177.584 0.204 0.000 1.181 264 A CA 2.155 54.307 52.037 0.192 0.000 0.623 264 A CB -0.645 18.335 19.000 -0.033 0.000 0.818 264 A HN 0.411 nan 8.150 nan 0.000 0.443 265 S N -0.054 115.731 115.700 0.141 0.000 2.356 265 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 265 S C 1.917 176.610 174.600 0.155 0.000 1.032 265 S CA 1.676 59.974 58.200 0.164 0.000 1.005 265 S CB -0.277 63.055 63.200 0.221 0.000 0.867 265 S HN 0.626 nan 8.310 nan 0.000 0.449 266 K N 0.051 120.536 120.400 0.141 0.000 2.147 266 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 266 K C 1.820 178.508 176.600 0.147 0.000 1.049 266 K CA 1.091 57.451 56.287 0.122 0.000 0.936 266 K CB -0.226 32.335 32.500 0.101 0.000 0.722 266 K HN 0.354 nan 8.250 nan 0.000 0.446 267 F N 1.557 121.548 119.950 0.068 0.000 2.163 267 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 267 F C 2.208 178.040 175.800 0.053 0.000 1.094 267 F CA 1.490 59.534 58.000 0.073 0.000 1.290 267 F CB 0.236 39.311 39.000 0.125 0.000 1.017 267 F HN -0.075 nan 8.300 nan 0.000 0.483 268 E N -0.105 120.208 120.200 0.188 0.000 2.330 268 E HA 0.050 4.399 4.350 -0.000 0.000 0.200 268 E C 0.227 176.839 176.600 0.020 0.000 0.922 268 E CA 0.092 56.553 56.400 0.102 0.000 0.935 268 E CB -0.075 29.785 29.700 0.267 0.000 0.917 268 E HN 0.163 nan 8.360 nan 0.000 0.491 269 E N 0.864 121.093 120.200 0.049 0.000 2.354 269 E HA 0.072 4.422 4.350 -0.000 0.000 0.269 269 E C 1.213 177.783 176.600 -0.051 0.000 1.036 269 E CA -0.057 56.360 56.400 0.029 0.000 0.876 269 E CB 1.133 30.887 29.700 0.090 0.000 1.009 269 E HN 0.261 nan 8.360 nan 0.000 0.416 270 I N 1.298 121.798 120.570 -0.117 0.000 2.179 270 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 270 I C 0.272 176.126 176.117 -0.439 0.000 1.088 270 I CA 1.392 62.491 61.300 -0.335 0.000 1.357 270 I CB 0.002 37.734 38.000 -0.447 0.000 1.051 270 I HN 0.374 nan 8.210 nan 0.000 0.409 271 Y N 1.189 121.504 120.300 0.025 0.000 2.526 271 Y HA 0.377 4.926 4.550 -0.000 0.000 0.328 271 Y C -2.307 173.620 175.900 0.045 0.000 0.995 271 Y CA -3.551 54.566 58.100 0.029 0.000 1.304 271 Y CB 0.019 38.492 38.460 0.022 0.000 1.096 271 Y HN -0.054 nan 8.280 nan 0.000 0.499 272 P HA 0.199 nan 4.420 nan 0.000 0.271 272 P C -2.481 174.910 177.300 0.151 0.000 1.216 272 P CA -1.311 61.893 63.100 0.173 0.000 0.776 272 P CB 0.427 32.223 31.700 0.159 0.000 0.881 273 P HA 0.049 nan 4.420 nan 0.000 0.270 273 P C -0.063 177.271 177.300 0.057 0.000 1.223 273 P CA -0.115 62.933 63.100 -0.087 0.000 0.785 273 P CB 0.319 31.661 31.700 -0.598 0.000 0.923 274 E N 0.378 120.566 120.200 -0.021 0.000 2.349 274 E HA 0.094 4.444 4.350 -0.000 0.000 0.265 274 E C 0.464 177.158 176.600 0.157 0.000 1.064 274 E CA -0.766 55.675 56.400 0.068 0.000 0.886 274 E CB 0.561 30.277 29.700 0.026 0.000 1.036 274 E HN 0.042 nan 8.360 nan 0.000 0.413 275 V N 2.442 122.471 119.914 0.191 0.000 2.380 275 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 275 V C 2.350 178.566 176.094 0.205 0.000 1.063 275 V CA 2.543 64.982 62.300 0.230 0.000 1.055 275 V CB -1.164 30.738 31.823 0.131 0.000 0.657 275 V HN 0.871 nan 8.190 nan 0.000 0.455 276 A N -0.362 122.532 122.820 0.124 0.000 1.902 276 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 276 A C 2.182 179.837 177.584 0.118 0.000 1.181 276 A CA 1.801 53.908 52.037 0.117 0.000 0.623 276 A CB -0.492 18.555 19.000 0.078 0.000 0.818 276 A HN 0.611 nan 8.150 nan 0.000 0.443 277 E N -1.309 118.893 120.200 0.003 0.000 2.209 277 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 277 E C 1.466 177.976 176.600 -0.151 0.000 0.993 277 E CA 1.152 57.475 56.400 -0.128 0.000 0.819 277 E CB -0.249 29.196 29.700 -0.426 0.000 0.745 277 E HN 0.706 nan 8.360 nan 0.000 0.477 278 F N -0.388 119.555 119.950 -0.012 0.000 2.259 278 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 278 F C 2.108 178.012 175.800 0.174 0.000 1.088 278 F CA 0.549 58.578 58.000 0.048 0.000 1.358 278 F CB -0.130 38.878 39.000 0.013 0.000 1.040 278 F HN -0.114 nan 8.300 nan 0.000 0.505 279 V N -1.158 118.949 119.914 0.321 0.000 2.453 279 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 279 V C 2.013 178.265 176.094 0.264 0.000 1.048 279 V CA 1.570 64.037 62.300 0.277 0.000 1.049 279 V CB -0.867 31.083 31.823 0.213 0.000 0.672 279 V HN 0.415 nan 8.190 nan 0.000 0.457 280 Y N 1.794 122.177 120.300 0.139 0.000 2.242 280 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 280 Y C 2.100 178.107 175.900 0.179 0.000 1.137 280 Y CA 1.985 60.163 58.100 0.129 0.000 1.181 280 Y CB -0.084 38.438 38.460 0.105 0.000 0.989 280 Y HN 0.394 nan 8.280 nan 0.000 0.527 281 I N -1.112 119.684 120.570 0.376 0.000 3.291 281 I HA -0.031 4.139 4.170 -0.000 0.000 0.279 281 I C 1.861 178.219 176.117 0.400 0.000 1.294 281 I CA 1.271 62.779 61.300 0.346 0.000 1.428 281 I CB -1.083 37.177 38.000 0.434 0.000 1.070 281 I HN 0.179 nan 8.210 nan 0.000 0.478 282 T N -2.877 111.872 114.554 0.325 0.000 3.113 282 T HA 0.016 4.366 4.350 -0.000 0.000 0.256 282 T C 0.778 175.475 174.700 -0.006 0.000 1.131 282 T CA 0.451 62.673 62.100 0.203 0.000 1.074 282 T CB -0.492 68.503 68.868 0.211 0.000 0.944 282 T HN 0.412 nan 8.240 nan 0.000 0.516 283 D N 2.361 122.724 120.400 -0.062 0.000 2.778 283 D HA -0.144 4.496 4.640 -0.000 0.000 0.246 283 D C -0.481 175.750 176.300 -0.115 0.000 1.107 283 D CA 0.753 54.667 54.000 -0.144 0.000 0.732 283 D CB -2.119 38.608 40.800 -0.120 0.000 1.055 283 D HN 0.585 nan 8.370 nan 0.000 0.429 284 D N -0.729 119.626 120.400 -0.075 0.000 2.739 284 D HA -0.255 4.385 4.640 -0.000 0.000 0.230 284 D C 1.049 177.284 176.300 -0.109 0.000 1.167 284 D CA 1.262 55.237 54.000 -0.042 0.000 0.640 284 D CB -1.316 39.475 40.800 -0.014 0.000 1.045 284 D HN 0.497 nan 8.370 nan 0.000 0.421 285 T N -1.303 113.123 114.554 -0.214 0.000 2.867 285 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 285 T C 0.582 174.917 174.700 -0.607 0.000 1.057 285 T CA 1.137 62.952 62.100 -0.476 0.000 1.136 285 T CB 0.045 68.469 68.868 -0.740 0.000 0.874 285 T HN 0.291 nan 8.240 nan 0.000 0.466 286 Y N 0.563 120.875 120.300 0.020 0.000 2.570 286 Y HA 0.479 5.029 4.550 -0.000 0.000 0.345 286 Y C 0.658 176.582 175.900 0.039 0.000 1.014 286 Y CA -1.947 56.168 58.100 0.025 0.000 1.063 286 Y CB 0.919 39.398 38.460 0.031 0.000 1.272 286 Y HN -0.104 nan 8.280 nan 0.000 0.477 287 T N -2.505 112.171 114.554 0.203 0.000 2.847 287 T HA 0.241 4.591 4.350 -0.000 0.000 0.279 287 T C 1.105 175.883 174.700 0.130 0.000 0.984 287 T CA -0.765 61.413 62.100 0.129 0.000 0.988 287 T CB 1.278 70.200 68.868 0.090 0.000 1.040 287 T HN 0.766 nan 8.240 nan 0.000 0.528 288 K N 0.236 120.698 120.400 0.103 0.000 2.103 288 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 288 K C 2.178 178.816 176.600 0.063 0.000 1.048 288 K CA 1.527 57.868 56.287 0.090 0.000 0.930 288 K CB -0.192 32.354 32.500 0.077 0.000 0.716 288 K HN 0.601 nan 8.250 nan 0.000 0.444 289 K N 1.001 121.433 120.400 0.054 0.000 2.057 289 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 289 K C 1.944 178.557 176.600 0.023 0.000 1.049 289 K CA 1.734 58.041 56.287 0.033 0.000 0.931 289 K CB -0.015 32.503 32.500 0.030 0.000 0.714 289 K HN 0.248 nan 8.250 nan 0.000 0.440 290 Q N -0.487 119.336 119.800 0.038 0.000 2.172 290 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 290 Q C 1.999 177.976 176.000 -0.038 0.000 0.964 290 Q CA 1.309 57.117 55.803 0.008 0.000 0.855 290 Q CB 0.141 28.906 28.738 0.045 0.000 0.918 290 Q HN 0.118 nan 8.270 nan 0.000 0.444 291 V N 0.559 120.469 119.914 -0.007 0.000 2.427 291 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 291 V C 1.981 178.050 176.094 -0.041 0.000 1.051 291 V CA 1.148 63.426 62.300 -0.037 0.000 1.048 291 V CB -0.295 31.548 31.823 0.032 0.000 0.666 291 V HN 0.264 nan 8.190 nan 0.000 0.456 292 L N -0.380 120.838 121.223 -0.008 0.000 2.056 292 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 292 L C 2.565 179.433 176.870 -0.003 0.000 1.078 292 L CA 1.759 56.599 54.840 -0.001 0.000 0.749 292 L CB -0.940 41.129 42.059 0.016 0.000 0.901 292 L HN 0.205 nan 8.230 nan 0.000 0.433 293 R N -1.618 118.870 120.500 -0.020 0.000 2.073 293 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 293 R C 2.147 178.436 176.300 -0.018 0.000 1.134 293 R CA 1.433 57.514 56.100 -0.031 0.000 0.952 293 R CB -0.496 29.778 30.300 -0.044 0.000 0.850 293 R HN 0.234 nan 8.270 nan 0.000 0.433 294 M N 1.533 121.096 119.600 -0.062 0.000 2.108 294 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 294 M C 1.951 178.183 176.300 -0.114 0.000 1.066 294 M CA 1.624 56.856 55.300 -0.112 0.000 1.107 294 M CB -0.531 31.952 32.600 -0.195 0.000 1.356 294 M HN 0.117 nan 8.290 nan 0.000 0.406 295 E N -1.583 118.565 120.200 -0.088 0.000 2.058 295 E HA -0.317 4.032 4.350 -0.000 0.000 0.194 295 E C 2.102 178.659 176.600 -0.072 0.000 0.997 295 E CA 1.915 58.255 56.400 -0.100 0.000 0.801 295 E CB -0.426 29.232 29.700 -0.069 0.000 0.746 295 E HN 0.780 nan 8.360 nan 0.000 0.450 296 H N -0.421 118.585 119.070 -0.106 0.000 2.387 296 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 296 H C 2.128 177.399 175.328 -0.096 0.000 1.090 296 H CA 1.498 57.490 56.048 -0.093 0.000 1.332 296 H CB 0.017 29.754 29.762 -0.042 0.000 1.386 296 H HN 0.233 nan 8.280 nan 0.000 0.516 297 L N 0.057 121.369 121.223 0.149 0.000 2.141 297 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 297 L C 2.077 179.004 176.870 0.094 0.000 1.094 297 L CA 1.049 55.972 54.840 0.138 0.000 0.763 297 L CB -0.496 41.654 42.059 0.151 0.000 0.908 297 L HN 0.235 nan 8.230 nan 0.000 0.437 298 V N -0.396 119.509 119.914 -0.015 0.000 2.358 298 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 298 V C 2.547 178.537 176.094 -0.174 0.000 1.047 298 V CA 1.923 64.202 62.300 -0.035 0.000 1.035 298 V CB -0.548 31.124 31.823 -0.252 0.000 0.658 298 V HN 0.419 nan 8.190 nan 0.000 0.452 299 L N 0.176 121.185 121.223 -0.358 0.000 2.046 299 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 299 L C 2.594 179.102 176.870 -0.603 0.000 1.077 299 L CA 2.194 56.622 54.840 -0.686 0.000 0.747 299 L CB -0.680 40.754 42.059 -1.042 0.000 0.896 299 L HN 0.383 nan 8.230 nan 0.000 0.432 300 K N 0.366 120.541 120.400 -0.375 0.000 2.026 300 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 300 K C 1.928 178.452 176.600 -0.127 0.000 1.048 300 K CA 1.665 57.833 56.287 -0.198 0.000 0.929 300 K CB -0.144 32.316 32.500 -0.067 0.000 0.713 300 K HN 0.070 nan 8.250 nan 0.000 0.439 301 V N 1.590 121.455 119.914 -0.081 0.000 2.626 301 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 301 V C 2.015 178.048 176.094 -0.102 0.000 1.067 301 V CA 1.330 63.580 62.300 -0.084 0.000 1.081 301 V CB -0.263 31.506 31.823 -0.091 0.000 0.686 301 V HN 0.338 nan 8.190 nan 0.000 0.468 302 L N 0.353 121.495 121.223 -0.135 0.000 2.592 302 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 302 L C 1.366 178.159 176.870 -0.127 0.000 1.127 302 L CA 0.759 55.510 54.840 -0.148 0.000 0.884 302 L CB -0.648 41.271 42.059 -0.234 0.000 1.065 302 L HN 0.620 nan 8.230 nan 0.000 0.457 303 T N -3.395 111.087 114.554 -0.120 0.000 3.852 303 T HA -0.332 4.018 4.350 -0.000 0.000 0.361 303 T C 0.404 175.185 174.700 0.134 0.000 0.759 303 T CA 0.658 62.761 62.100 0.005 0.000 1.899 303 T CB -2.825 66.062 68.868 0.032 0.000 1.822 303 T HN 0.330 nan 8.240 nan 0.000 0.778 304 F N -1.025 118.851 119.950 -0.124 0.000 3.069 304 F HA -0.166 4.361 4.527 0.000 0.000 0.285 304 F C 0.608 176.334 175.800 -0.124 0.000 0.827 304 F CA 1.159 59.080 58.000 -0.131 0.000 1.108 304 F CB -1.627 37.322 39.000 -0.085 0.000 1.252 304 F HN 0.499 nan 8.300 nan 0.000 0.483 305 D N 1.946 122.339 120.400 -0.012 0.000 2.508 305 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 305 D C 1.325 177.545 176.300 -0.133 0.000 1.171 305 D CA 0.023 54.006 54.000 -0.028 0.000 1.006 305 D CB 0.247 41.036 40.800 -0.017 0.000 1.073 305 D HN 0.370 nan 8.370 nan 0.000 0.513 306 L N 0.321 121.445 121.223 -0.166 0.000 2.513 306 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 306 L C 1.424 178.074 176.870 -0.366 0.000 1.096 306 L CA 0.112 54.732 54.840 -0.367 0.000 0.857 306 L CB 0.173 41.938 42.059 -0.490 0.000 1.026 306 L HN 0.145 nan 8.230 nan 0.000 0.469 307 A N 1.483 124.197 122.820 -0.176 0.000 3.026 307 A HA 0.539 4.859 4.320 -0.000 0.000 0.272 307 A C 0.575 178.155 177.584 -0.006 0.000 1.782 307 A CA -0.113 51.895 52.037 -0.048 0.000 1.451 307 A CB -0.719 18.396 19.000 0.192 0.000 1.081 307 A HN 0.213 nan 8.150 nan 0.000 0.611 308 A N 2.816 125.622 122.820 -0.024 0.000 2.309 308 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 308 A C -2.609 174.973 177.584 -0.004 0.000 1.165 308 A CA -1.737 50.305 52.037 0.008 0.000 0.821 308 A CB 0.160 19.193 19.000 0.054 0.000 1.102 308 A HN 0.454 nan 8.150 nan 0.000 0.500 309 P HA 0.226 nan 4.420 nan 0.000 0.268 309 P C 0.139 177.472 177.300 0.056 0.000 1.204 309 P CA 0.342 63.427 63.100 -0.026 0.000 0.768 309 P CB 0.858 32.599 31.700 0.068 0.000 0.842 310 T N -1.697 112.863 114.554 0.010 0.000 2.883 310 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 310 T C 1.031 175.802 174.700 0.119 0.000 1.041 310 T CA -0.703 61.445 62.100 0.079 0.000 1.007 310 T CB 0.450 69.326 68.868 0.013 0.000 1.220 310 T HN -0.045 nan 8.240 nan 0.000 0.552 311 V N 1.339 121.318 119.914 0.108 0.000 2.343 311 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 311 V C 2.781 178.754 176.094 -0.203 0.000 1.051 311 V CA 2.426 64.747 62.300 0.035 0.000 1.036 311 V CB -1.368 30.524 31.823 0.114 0.000 0.654 311 V HN 1.002 nan 8.190 nan 0.000 0.451 312 N N 0.317 118.711 118.700 -0.511 0.000 2.069 312 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 312 N C 1.899 177.204 175.510 -0.342 0.000 1.031 312 N CA 1.925 54.695 53.050 -0.467 0.000 0.852 312 N CB -0.178 37.991 38.487 -0.530 0.000 1.018 312 N HN 0.576 nan 8.380 nan 0.000 0.423 313 Q N -1.373 118.243 119.800 -0.306 0.000 2.167 313 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 313 Q C 1.533 177.236 176.000 -0.495 0.000 0.970 313 Q CA 1.154 56.742 55.803 -0.357 0.000 0.855 313 Q CB -0.118 28.404 28.738 -0.361 0.000 0.911 313 Q HN 0.447 nan 8.270 nan 0.000 0.438 314 F N 0.378 120.089 119.950 -0.398 0.000 2.163 314 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 314 F C 1.987 177.168 175.800 -1.032 0.000 1.094 314 F CA 0.790 58.397 58.000 -0.655 0.000 1.290 314 F CB -0.309 38.340 39.000 -0.585 0.000 1.017 314 F HN -0.012 nan 8.300 nan 0.000 0.483 315 L N -0.631 120.200 121.223 -0.653 0.000 2.013 315 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 315 L C 2.457 178.536 176.870 -1.318 0.000 1.073 315 L CA 1.809 56.117 54.840 -0.886 0.000 0.753 315 L CB -1.032 40.607 42.059 -0.701 0.000 0.890 315 L HN 0.158 nan 8.230 nan 0.000 0.432 316 T N -1.180 112.853 114.554 -0.868 0.000 2.759 316 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 316 T C 1.893 176.413 174.700 -0.300 0.000 1.042 316 T CA 1.356 63.134 62.100 -0.537 0.000 1.140 316 T CB -0.056 68.649 68.868 -0.271 0.000 0.864 316 T HN 0.391 nan 8.240 nan 0.000 0.455 317 Q N -0.703 118.915 119.800 -0.304 0.000 2.083 317 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 317 Q C 2.101 178.126 176.000 0.040 0.000 0.969 317 Q CA 1.031 56.761 55.803 -0.121 0.000 0.838 317 Q CB -0.129 28.567 28.738 -0.070 0.000 0.900 317 Q HN 0.555 nan 8.270 nan 0.000 0.436 318 Y N -0.629 119.507 120.300 -0.274 0.000 2.274 318 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 318 Y C 1.985 177.671 175.900 -0.356 0.000 1.145 318 Y CA 0.308 58.162 58.100 -0.410 0.000 1.203 318 Y CB -0.560 37.565 38.460 -0.559 0.000 0.984 318 Y HN 0.114 nan 8.280 nan 0.000 0.533 319 F N -0.351 119.463 119.950 -0.227 0.000 2.269 319 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 319 F C 1.994 177.814 175.800 0.032 0.000 1.082 319 F CA 0.425 58.355 58.000 -0.116 0.000 1.360 319 F CB -1.334 37.654 39.000 -0.019 0.000 1.041 319 F HN 0.027 nan 8.300 nan 0.000 0.512 320 L N -1.060 120.307 121.223 0.241 0.000 2.633 320 L HA -0.159 4.181 4.340 -0.000 0.000 0.235 320 L C 1.583 178.515 176.870 0.104 0.000 1.163 320 L CA 0.766 55.700 54.840 0.158 0.000 0.859 320 L CB -0.654 41.466 42.059 0.102 0.000 0.973 320 L HN 0.219 nan 8.230 nan 0.000 0.451 321 H N -0.834 118.278 119.070 0.070 0.000 2.520 321 H HA 0.215 4.771 4.556 -0.000 0.000 0.284 321 H C 0.347 175.752 175.328 0.129 0.000 1.037 321 H CA -0.188 55.893 56.048 0.056 0.000 1.168 321 H CB 0.534 30.280 29.762 -0.027 0.000 1.497 321 H HN 0.448 nan 8.280 nan 0.000 0.547 322 Q N 1.046 120.994 119.800 0.246 0.000 2.306 322 Q HA 0.164 4.504 4.340 -0.000 0.000 0.241 322 Q C -0.302 175.757 176.000 0.098 0.000 0.948 322 Q CA -0.106 55.825 55.803 0.214 0.000 0.886 322 Q CB 1.249 30.110 28.738 0.205 0.000 1.227 322 Q HN 0.082 nan 8.270 nan 0.000 0.457 323 Q N 2.263 122.106 119.800 0.071 0.000 2.589 323 Q HA 0.341 4.681 4.340 -0.000 0.000 0.245 323 Q C -2.527 173.484 176.000 0.018 0.000 0.931 323 Q CA -1.481 54.342 55.803 0.033 0.000 0.730 323 Q CB 0.997 29.749 28.738 0.023 0.000 1.315 323 Q HN 0.395 nan 8.270 nan 0.000 0.469 324 P HA 0.680 nan 4.420 nan 0.000 0.301 324 P C -0.859 176.451 177.300 0.016 0.000 1.309 324 P CA -0.803 62.305 63.100 0.013 0.000 0.782 324 P CB 0.368 32.070 31.700 0.003 0.000 1.282 325 A N 0.840 123.669 122.820 0.014 0.000 2.583 325 A HA 0.170 4.490 4.320 -0.000 0.000 0.231 325 A C 0.396 177.959 177.584 -0.034 0.000 1.065 325 A CA 0.362 52.398 52.037 -0.001 0.000 0.760 325 A CB -0.787 18.210 19.000 -0.006 0.000 1.001 325 A HN 0.636 nan 8.150 nan 0.000 0.509 326 N N 0.596 119.253 118.700 -0.072 0.000 2.594 326 N HA 0.113 4.852 4.740 -0.000 0.000 0.280 326 N C 0.497 175.904 175.510 -0.171 0.000 1.156 326 N CA 0.002 52.993 53.050 -0.099 0.000 0.831 326 N CB 1.097 39.539 38.487 -0.074 0.000 1.379 326 N HN 0.778 nan 8.380 nan 0.000 0.536 327 C N 3.157 122.330 119.300 -0.212 0.000 2.410 327 C HA 0.048 4.508 4.460 -0.000 0.000 0.281 327 C C 2.143 176.874 174.990 -0.432 0.000 1.318 327 C CA 0.639 59.443 59.018 -0.357 0.000 1.776 327 C CB -0.601 26.880 27.740 -0.432 0.000 1.942 327 C HN 0.686 nan 8.230 nan 0.000 0.508 328 K N 0.815 121.038 120.400 -0.296 0.000 2.097 328 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 328 K C 2.148 178.696 176.600 -0.087 0.000 1.050 328 K CA 1.502 57.692 56.287 -0.162 0.000 0.938 328 K CB -0.134 32.316 32.500 -0.083 0.000 0.718 328 K HN 0.483 nan 8.250 nan 0.000 0.442 329 V N 1.811 121.660 119.914 -0.109 0.000 2.295 329 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 329 V C 1.958 178.007 176.094 -0.075 0.000 1.049 329 V CA 1.823 64.078 62.300 -0.076 0.000 1.024 329 V CB -0.395 31.374 31.823 -0.090 0.000 0.648 329 V HN 0.364 nan 8.190 nan 0.000 0.447 330 E N 0.210 120.249 120.200 -0.267 0.000 2.023 330 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 330 E C 2.416 179.065 176.600 0.081 0.000 1.003 330 E CA 1.756 57.876 56.400 -0.466 0.000 0.809 330 E CB -0.329 28.988 29.700 -0.639 0.000 0.755 330 E HN 0.512 nan 8.360 nan 0.000 0.449 331 S N 1.083 116.862 115.700 0.132 0.000 2.382 331 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 331 S C 1.930 176.696 174.600 0.277 0.000 1.027 331 S CA 0.733 59.134 58.200 0.335 0.000 0.991 331 S CB -0.174 63.291 63.200 0.442 0.000 0.823 331 S HN 0.126 nan 8.310 nan 0.000 0.469 332 L N 1.507 122.832 121.223 0.171 0.000 2.156 332 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 332 L C 2.240 179.202 176.870 0.153 0.000 1.095 332 L CA 1.413 56.339 54.840 0.143 0.000 0.770 332 L CB -0.866 41.246 42.059 0.088 0.000 0.914 332 L HN 0.223 nan 8.230 nan 0.000 0.439 333 A N -0.666 122.291 122.820 0.228 0.000 1.873 333 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 333 A C 2.303 180.004 177.584 0.194 0.000 1.186 333 A CA 1.980 54.184 52.037 0.279 0.000 0.616 333 A CB -0.568 18.786 19.000 0.591 0.000 0.823 333 A HN 0.466 nan 8.150 nan 0.000 0.442 334 M N -1.695 118.072 119.600 0.279 0.000 2.108 334 M HA -0.192 4.288 4.480 -0.000 0.000 0.257 334 M C 2.046 178.336 176.300 -0.017 0.000 1.071 334 M CA 2.312 57.728 55.300 0.193 0.000 1.093 334 M CB -0.439 32.365 32.600 0.340 0.000 1.345 334 M HN 0.639 nan 8.290 nan 0.000 0.403 335 F N 0.567 120.277 119.950 -0.400 0.000 2.113 335 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 335 F C 1.704 177.214 175.800 -0.484 0.000 1.103 335 F CA 1.497 58.957 58.000 -0.901 0.000 1.248 335 F CB -0.330 37.969 39.000 -1.168 0.000 0.999 335 F HN -0.028 nan 8.300 nan 0.000 0.475 336 L N 0.304 121.164 121.223 -0.605 0.000 2.131 336 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 336 L C 2.782 179.392 176.870 -0.432 0.000 1.092 336 L CA 1.255 55.716 54.840 -0.632 0.000 0.759 336 L CB -1.477 40.347 42.059 -0.391 0.000 0.903 336 L HN 0.399 nan 8.230 nan 0.000 0.435 337 G N -0.771 107.886 108.800 -0.238 0.000 2.403 337 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 337 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 337 G C 1.478 176.299 174.900 -0.132 0.000 1.154 337 G CA 0.423 45.453 45.100 -0.117 0.000 0.784 337 G HN 0.358 nan 8.290 nan 0.000 0.538 338 E N -0.192 119.905 120.200 -0.172 0.000 2.106 338 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 338 E C 2.483 178.895 176.600 -0.313 0.000 0.984 338 E CA 0.230 56.527 56.400 -0.173 0.000 0.806 338 E CB -0.154 29.502 29.700 -0.074 0.000 0.750 338 E HN 0.381 nan 8.360 nan 0.000 0.458 339 L N 0.641 121.574 121.223 -0.484 0.000 2.127 339 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 339 L C 2.605 179.234 176.870 -0.401 0.000 1.089 339 L CA 1.474 56.028 54.840 -0.477 0.000 0.757 339 L CB -0.448 41.238 42.059 -0.622 0.000 0.899 339 L HN 0.274 nan 8.230 nan 0.000 0.434 340 S N -0.387 115.017 115.700 -0.492 0.000 2.453 340 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 340 S C 1.869 176.301 174.600 -0.280 0.000 1.005 340 S CA 0.491 58.289 58.200 -0.670 0.000 0.949 340 S CB -0.472 62.152 63.200 -0.961 0.000 0.774 340 S HN 0.401 nan 8.310 nan 0.000 0.510 341 L N 0.753 121.842 121.223 -0.225 0.000 2.191 341 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 341 L C 2.338 179.170 176.870 -0.063 0.000 1.103 341 L CA 0.815 55.567 54.840 -0.147 0.000 0.769 341 L CB -0.574 41.341 42.059 -0.239 0.000 0.908 341 L HN 0.355 nan 8.230 nan 0.000 0.438 342 I N -0.730 119.794 120.570 -0.076 0.000 2.500 342 I HA -0.092 4.078 4.170 -0.000 0.000 0.252 342 I C 0.199 176.364 176.117 0.080 0.000 1.142 342 I CA 1.055 62.343 61.300 -0.020 0.000 1.451 342 I CB -0.404 37.527 38.000 -0.115 0.000 1.093 342 I HN 0.205 nan 8.210 nan 0.000 0.430 343 D N 1.307 121.792 120.400 0.143 0.000 2.461 343 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 343 D C 1.029 177.448 176.300 0.198 0.000 1.094 343 D CA -0.038 54.086 54.000 0.206 0.000 0.868 343 D CB 2.138 43.112 40.800 0.291 0.000 1.062 343 D HN -0.030 nan 8.370 nan 0.000 0.530 344 A N 2.368 125.243 122.820 0.092 0.000 1.940 344 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 344 A C 1.026 178.594 177.584 -0.026 0.000 1.176 344 A CA 1.179 53.233 52.037 0.028 0.000 0.631 344 A CB 0.000 18.962 19.000 -0.063 0.000 0.814 344 A HN 0.404 nan 8.150 nan 0.000 0.446 345 D N -0.931 119.445 120.400 -0.040 0.000 2.317 345 D HA 0.364 5.004 4.640 -0.000 0.000 0.234 345 D C -2.111 174.127 176.300 -0.102 0.000 1.112 345 D CA -2.072 51.872 54.000 -0.094 0.000 0.840 345 D CB 1.517 42.265 40.800 -0.087 0.000 1.078 345 D HN 0.120 nan 8.370 nan 0.000 0.486 346 P HA 0.076 nan 4.420 nan 0.000 0.282 346 P C 0.515 177.631 177.300 -0.307 0.000 1.373 346 P CA -0.074 62.840 63.100 -0.310 0.000 1.001 346 P CB 0.050 31.532 31.700 -0.363 0.000 1.489 347 Y N -0.159 120.165 120.300 0.041 0.000 2.483 347 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 347 Y C 2.089 178.015 175.900 0.044 0.000 1.143 347 Y CA 0.649 58.816 58.100 0.112 0.000 1.289 347 Y CB -1.005 37.521 38.460 0.109 0.000 0.983 347 Y HN -0.103 nan 8.280 nan 0.000 0.556 348 L N 0.765 122.025 121.223 0.061 0.000 2.265 348 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 348 L C 2.177 179.017 176.870 -0.051 0.000 1.117 348 L CA 1.589 56.449 54.840 0.033 0.000 0.782 348 L CB -0.679 41.387 42.059 0.012 0.000 0.914 348 L HN 0.302 nan 8.230 nan 0.000 0.441 349 K N -2.432 117.841 120.400 -0.212 0.000 2.487 349 K HA -0.042 4.278 4.320 -0.000 0.000 0.192 349 K C -0.531 175.835 176.600 -0.390 0.000 1.027 349 K CA 0.213 56.294 56.287 -0.344 0.000 1.054 349 K CB -0.014 32.188 32.500 -0.497 0.000 0.824 349 K HN 0.071 nan 8.250 nan 0.000 0.510 350 Y N 0.939 121.236 120.300 -0.005 0.000 2.509 350 Y HA 0.403 4.952 4.550 -0.000 0.000 0.341 350 Y C 0.010 175.905 175.900 -0.009 0.000 1.038 350 Y CA -1.390 56.699 58.100 -0.018 0.000 1.089 350 Y CB 1.357 39.814 38.460 -0.004 0.000 1.241 350 Y HN -0.205 nan 8.280 nan 0.000 0.468 351 L N 3.920 125.220 121.223 0.128 0.000 2.399 351 L HA 0.298 4.638 4.340 -0.000 0.000 0.266 351 L C -1.545 175.320 176.870 -0.009 0.000 1.114 351 L CA -1.680 53.186 54.840 0.042 0.000 0.804 351 L CB 0.827 42.887 42.059 0.001 0.000 1.146 351 L HN 0.447 nan 8.230 nan 0.000 0.451 352 P HA -0.185 nan 4.420 nan 0.000 0.216 352 P C 1.404 178.560 177.300 -0.241 0.000 1.150 352 P CA 1.383 64.476 63.100 -0.012 0.000 0.843 352 P CB 0.140 31.932 31.700 0.154 0.000 0.787 353 S N -1.983 113.334 115.700 -0.638 0.000 2.453 353 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 353 S C 1.873 176.384 174.600 -0.149 0.000 1.005 353 S CA 0.879 58.553 58.200 -0.875 0.000 0.949 353 S CB -1.398 61.159 63.200 -1.071 0.000 0.774 353 S HN -0.027 nan 8.310 nan 0.000 0.510 354 V N 1.852 121.650 119.914 -0.193 0.000 2.426 354 V HA 0.096 4.216 4.120 -0.000 0.000 0.242 354 V C 2.327 178.285 176.094 -0.226 0.000 1.036 354 V CA 1.115 63.220 62.300 -0.324 0.000 1.044 354 V CB -0.598 31.007 31.823 -0.363 0.000 0.688 354 V HN 0.436 nan 8.190 nan 0.000 0.462 355 I N 0.898 121.392 120.570 -0.128 0.000 2.423 355 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 355 I C 2.538 178.637 176.117 -0.030 0.000 1.151 355 I CA 1.445 62.693 61.300 -0.086 0.000 1.421 355 I CB -0.452 37.540 38.000 -0.013 0.000 1.079 355 I HN 0.296 nan 8.210 nan 0.000 0.431 356 A N 0.698 123.529 122.820 0.018 0.000 1.930 356 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 356 A C 2.437 180.223 177.584 0.336 0.000 1.176 356 A CA 1.434 53.543 52.037 0.120 0.000 0.632 356 A CB -1.156 17.844 19.000 -0.001 0.000 0.819 356 A HN 0.421 nan 8.150 nan 0.000 0.445 357 G N -0.248 108.729 108.800 0.295 0.000 2.404 357 G HA2 0.023 3.983 3.960 -0.000 0.000 0.215 357 G HA3 0.023 3.983 3.960 -0.000 0.000 0.215 357 G C 1.760 176.625 174.900 -0.059 0.000 1.174 357 G CA 1.367 46.497 45.100 0.049 0.000 0.780 357 G HN 0.745 nan 8.290 nan 0.000 0.537 358 A N 1.119 123.856 122.820 -0.139 0.000 1.933 358 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 358 A C 2.790 180.415 177.584 0.069 0.000 1.175 358 A CA 2.325 54.304 52.037 -0.095 0.000 0.628 358 A CB -0.728 18.171 19.000 -0.169 0.000 0.814 358 A HN 0.773 nan 8.150 nan 0.000 0.444 359 A N -1.364 121.515 122.820 0.097 0.000 1.898 359 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 359 A C 2.009 179.762 177.584 0.282 0.000 1.181 359 A CA 1.529 53.640 52.037 0.123 0.000 0.620 359 A CB -0.683 18.361 19.000 0.073 0.000 0.819 359 A HN 0.604 nan 8.150 nan 0.000 0.442 360 F N 0.352 120.468 119.950 0.277 0.000 2.171 360 F HA -0.158 4.369 4.527 0.000 0.000 0.300 360 F C 2.130 178.155 175.800 0.374 0.000 1.090 360 F CA 1.986 60.233 58.000 0.411 0.000 1.293 360 F CB -0.607 38.765 39.000 0.620 0.000 1.013 360 F HN 0.539 nan 8.300 nan 0.000 0.486 361 H N -0.809 118.399 119.070 0.231 0.000 2.403 361 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 361 H C 2.008 177.376 175.328 0.067 0.000 1.059 361 H CA 1.762 57.880 56.048 0.117 0.000 1.363 361 H CB -0.394 29.437 29.762 0.116 0.000 1.410 361 H HN 0.247 nan 8.280 nan 0.000 0.528 362 L N 0.328 121.547 121.223 -0.007 0.000 2.141 362 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 362 L C 2.317 179.195 176.870 0.013 0.000 1.094 362 L CA 1.778 56.618 54.840 -0.001 0.000 0.763 362 L CB -1.253 40.862 42.059 0.094 0.000 0.908 362 L HN 0.425 nan 8.230 nan 0.000 0.437 363 A N -0.975 121.840 122.820 -0.008 0.000 1.872 363 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 363 A C 2.207 179.746 177.584 -0.076 0.000 1.187 363 A CA 1.516 53.552 52.037 -0.002 0.000 0.614 363 A CB -0.929 18.105 19.000 0.057 0.000 0.826 363 A HN 0.390 nan 8.150 nan 0.000 0.442 364 L N -1.600 119.499 121.223 -0.206 0.000 2.042 364 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 364 L C 2.331 179.117 176.870 -0.140 0.000 1.076 364 L CA 2.344 57.041 54.840 -0.238 0.000 0.749 364 L CB -0.729 41.098 42.059 -0.386 0.000 0.893 364 L HN 0.548 nan 8.230 nan 0.000 0.432 365 Y N -0.604 119.518 120.300 -0.296 0.000 2.263 365 Y HA -0.171 4.379 4.550 -0.000 0.000 0.292 365 Y C 2.432 178.260 175.900 -0.120 0.000 1.130 365 Y CA 2.025 59.976 58.100 -0.248 0.000 1.179 365 Y CB -0.539 37.663 38.460 -0.430 0.000 0.998 365 Y HN 0.148 nan 8.280 nan 0.000 0.532 366 T N -0.584 113.916 114.554 -0.091 0.000 2.746 366 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 366 T C 1.973 176.610 174.700 -0.105 0.000 1.039 366 T CA 1.727 63.788 62.100 -0.065 0.000 1.142 366 T CB -0.529 68.428 68.868 0.148 0.000 0.866 366 T HN 0.177 nan 8.240 nan 0.000 0.444 367 V N 1.398 121.262 119.914 -0.084 0.000 2.379 367 V HA -0.029 4.091 4.120 -0.000 0.000 0.243 367 V C 2.667 178.697 176.094 -0.107 0.000 1.035 367 V CA 1.925 64.181 62.300 -0.073 0.000 1.035 367 V CB -0.365 31.426 31.823 -0.053 0.000 0.673 367 V HN 0.689 nan 8.190 nan 0.000 0.457 368 T N -3.929 110.546 114.554 -0.131 0.000 3.003 368 T HA 0.358 4.708 4.350 -0.000 0.000 0.261 368 T C 1.494 176.105 174.700 -0.148 0.000 1.003 368 T CA 0.959 62.989 62.100 -0.116 0.000 0.917 368 T CB 0.957 69.776 68.868 -0.081 0.000 1.084 368 T HN 0.878 nan 8.240 nan 0.000 0.522 369 G N 1.227 109.867 108.800 -0.267 0.000 2.184 369 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 369 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 369 G C -0.037 174.854 174.900 -0.016 0.000 0.975 369 G CA 0.431 45.341 45.100 -0.317 0.000 0.642 369 G HN 0.701 nan 8.290 nan 0.000 0.536 370 Q N 0.023 119.828 119.800 0.008 0.000 2.318 370 Q HA 0.675 5.015 4.340 -0.000 0.000 0.222 370 Q C 0.214 176.316 176.000 0.168 0.000 1.003 370 Q CA 0.141 55.992 55.803 0.080 0.000 0.936 370 Q CB 1.025 29.774 28.738 0.018 0.000 1.204 370 Q HN 0.260 nan 8.270 nan 0.000 0.524 371 S N -0.337 115.481 115.700 0.196 0.000 2.638 371 S HA 0.267 4.737 4.470 -0.000 0.000 0.302 371 S C -1.429 173.387 174.600 0.360 0.000 1.096 371 S CA -0.776 57.634 58.200 0.350 0.000 0.953 371 S CB 0.716 64.124 63.200 0.348 0.000 1.107 371 S HN 0.624 nan 8.310 nan 0.000 0.503 372 W N 5.421 126.959 121.300 0.397 0.000 2.568 372 W HA -0.036 4.624 4.660 -0.000 0.000 0.343 372 W C -2.607 173.984 176.519 0.120 0.000 1.097 372 W CA -0.373 57.095 57.345 0.205 0.000 1.171 372 W CB 0.088 29.567 29.460 0.032 0.000 1.142 372 W HN 0.330 nan 8.180 nan 0.000 0.569 373 P HA -0.005 nan 4.420 nan 0.000 0.282 373 P C 0.352 177.439 177.300 -0.355 0.000 1.249 373 P CA 0.145 63.092 63.100 -0.255 0.000 0.806 373 P CB 1.238 32.850 31.700 -0.146 0.000 0.984 374 E N 2.753 122.867 120.200 -0.143 0.000 2.114 374 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 374 E C 1.597 178.130 176.600 -0.112 0.000 1.008 374 E CA 2.658 59.004 56.400 -0.090 0.000 0.810 374 E CB -0.819 28.863 29.700 -0.029 0.000 0.739 374 E HN 0.429 nan 8.360 nan 0.000 0.456 375 S N -0.153 115.495 115.700 -0.086 0.000 2.423 375 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 375 S C 2.028 176.520 174.600 -0.181 0.000 1.014 375 S CA 1.087 59.284 58.200 -0.004 0.000 0.965 375 S CB -0.470 62.833 63.200 0.171 0.000 0.785 375 S HN 0.364 nan 8.310 nan 0.000 0.495 376 L N 0.481 121.413 121.223 -0.485 0.000 2.395 376 L HA 0.176 4.516 4.340 -0.000 0.000 0.218 376 L C 2.228 178.878 176.870 -0.366 0.000 1.130 376 L CA 0.513 54.888 54.840 -0.776 0.000 0.826 376 L CB -0.442 40.726 42.059 -1.486 0.000 0.941 376 L HN 0.332 nan 8.230 nan 0.000 0.451 377 I N -0.624 119.819 120.570 -0.211 0.000 2.235 377 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 377 I C 2.573 178.675 176.117 -0.026 0.000 1.085 377 I CA 0.972 62.290 61.300 0.030 0.000 1.378 377 I CB -0.273 37.770 38.000 0.072 0.000 1.076 377 I HN 0.156 nan 8.210 nan 0.000 0.415 378 R N 0.815 121.283 120.500 -0.054 0.000 2.127 378 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 378 R C 2.312 178.570 176.300 -0.070 0.000 1.134 378 R CA 1.237 57.314 56.100 -0.038 0.000 0.975 378 R CB -0.244 30.045 30.300 -0.018 0.000 0.865 378 R HN 0.345 nan 8.270 nan 0.000 0.447 379 K N 0.291 120.606 120.400 -0.142 0.000 2.067 379 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 379 K C 1.772 178.217 176.600 -0.258 0.000 1.048 379 K CA 1.739 57.892 56.287 -0.224 0.000 0.954 379 K CB 0.194 32.482 32.500 -0.354 0.000 0.737 379 K HN 0.231 nan 8.250 nan 0.000 0.444 380 T N -4.017 110.402 114.554 -0.224 0.000 3.014 380 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 380 T C 1.268 175.753 174.700 -0.358 0.000 1.060 380 T CA 0.643 62.589 62.100 -0.256 0.000 1.040 380 T CB 0.580 69.270 68.868 -0.296 0.000 0.971 380 T HN 0.371 nan 8.240 nan 0.000 0.497 381 G N 0.794 109.506 108.800 -0.146 0.000 2.184 381 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 381 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 381 G C -0.248 174.696 174.900 0.074 0.000 0.975 381 G CA 0.248 45.316 45.100 -0.054 0.000 0.642 381 G HN 0.584 nan 8.290 nan 0.000 0.536 382 Y N 1.343 121.715 120.300 0.121 0.000 2.352 382 Y HA 0.663 5.213 4.550 -0.000 0.000 0.326 382 Y C 1.107 177.088 175.900 0.135 0.000 1.166 382 Y CA -0.823 57.309 58.100 0.054 0.000 1.182 382 Y CB 1.500 39.922 38.460 -0.062 0.000 1.216 382 Y HN 0.365 nan 8.280 nan 0.000 0.474 383 T N -1.345 113.297 114.554 0.147 0.000 2.907 383 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 383 T C 0.670 175.252 174.700 -0.197 0.000 1.066 383 T CA -0.829 61.316 62.100 0.075 0.000 1.012 383 T CB 1.196 70.102 68.868 0.063 0.000 1.184 383 T HN 0.267 nan 8.240 nan 0.000 0.522 384 L N 0.799 121.908 121.223 -0.189 0.000 2.043 384 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 384 L C 2.756 179.484 176.870 -0.236 0.000 1.075 384 L CA 2.131 56.780 54.840 -0.317 0.000 0.752 384 L CB -1.502 40.403 42.059 -0.258 0.000 0.891 384 L HN 1.009 nan 8.230 nan 0.000 0.432 385 E N -0.334 119.784 120.200 -0.137 0.000 2.070 385 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 385 E C 2.202 178.731 176.600 -0.120 0.000 1.004 385 E CA 1.933 58.271 56.400 -0.103 0.000 0.805 385 E CB -0.172 29.497 29.700 -0.052 0.000 0.744 385 E HN 0.562 nan 8.360 nan 0.000 0.451 386 S N -0.332 115.292 115.700 -0.127 0.000 2.436 386 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 386 S C 2.010 176.443 174.600 -0.278 0.000 1.014 386 S CA 0.775 58.885 58.200 -0.150 0.000 0.950 386 S CB -0.242 62.906 63.200 -0.087 0.000 0.784 386 S HN 0.308 nan 8.310 nan 0.000 0.504 387 L N 0.863 121.867 121.223 -0.364 0.000 2.341 387 L HA 0.155 4.495 4.340 -0.000 0.000 0.214 387 L C 2.525 179.191 176.870 -0.340 0.000 1.115 387 L CA 0.516 55.083 54.840 -0.454 0.000 0.820 387 L CB -0.375 41.317 42.059 -0.611 0.000 0.944 387 L HN 0.294 nan 8.230 nan 0.000 0.452 388 K N 0.894 121.139 120.400 -0.259 0.000 2.066 388 K HA -0.255 4.065 4.320 -0.000 0.000 0.221 388 K C -0.669 175.846 176.600 -0.141 0.000 1.056 388 K CA 2.461 58.640 56.287 -0.179 0.000 0.950 388 K CB -0.973 31.449 32.500 -0.130 0.000 0.726 388 K HN 0.129 nan 8.250 nan 0.000 0.456 389 P HA -0.215 nan 4.420 nan 0.000 0.208 389 P C 1.489 178.710 177.300 -0.132 0.000 1.189 389 P CA 1.520 64.594 63.100 -0.044 0.000 0.931 389 P CB -0.328 31.410 31.700 0.063 0.000 0.783 390 C N -0.866 118.149 119.300 -0.475 0.000 2.385 390 C HA -0.186 4.274 4.460 -0.000 0.000 0.275 390 C C 2.613 177.426 174.990 -0.296 0.000 1.199 390 C CA 1.120 59.611 59.018 -0.879 0.000 1.782 390 C CB -1.972 25.042 27.740 -1.210 0.000 2.068 390 C HN 0.145 nan 8.230 nan 0.000 0.471 391 L N 0.493 121.579 121.223 -0.228 0.000 2.131 391 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 391 L C 2.361 179.243 176.870 0.020 0.000 1.092 391 L CA 2.057 56.843 54.840 -0.090 0.000 0.759 391 L CB -0.629 41.351 42.059 -0.133 0.000 0.903 391 L HN 0.309 nan 8.230 nan 0.000 0.435 392 M N -1.313 118.290 119.600 0.004 0.000 2.200 392 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 392 M C 1.812 178.177 176.300 0.108 0.000 1.066 392 M CA 1.205 56.549 55.300 0.073 0.000 1.127 392 M CB -1.081 31.540 32.600 0.035 0.000 1.379 392 M HN 0.250 nan 8.290 nan 0.000 0.420 393 D N 0.430 120.876 120.400 0.076 0.000 2.103 393 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 393 D C 2.034 178.488 176.300 0.256 0.000 0.978 393 D CA 0.900 54.959 54.000 0.098 0.000 0.829 393 D CB -0.244 40.543 40.800 -0.021 0.000 0.981 393 D HN 0.163 nan 8.370 nan 0.000 0.464 394 L N 0.697 122.098 121.223 0.296 0.000 2.127 394 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 394 L C 2.167 179.202 176.870 0.274 0.000 1.089 394 L CA 1.708 56.715 54.840 0.278 0.000 0.757 394 L CB -0.625 41.508 42.059 0.124 0.000 0.899 394 L HN 0.091 nan 8.230 nan 0.000 0.434 395 H N -1.539 117.623 119.070 0.153 0.000 2.395 395 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 395 H C 2.091 177.519 175.328 0.166 0.000 1.070 395 H CA 1.538 57.694 56.048 0.180 0.000 1.356 395 H CB 0.187 30.023 29.762 0.123 0.000 1.401 395 H HN 0.281 nan 8.280 nan 0.000 0.524 396 Q N -0.349 119.473 119.800 0.036 0.000 2.119 396 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 396 Q C 2.330 178.368 176.000 0.063 0.000 0.972 396 Q CA 1.612 57.393 55.803 -0.036 0.000 0.847 396 Q CB -0.603 28.146 28.738 0.017 0.000 0.903 396 Q HN 0.485 nan 8.270 nan 0.000 0.433 397 T N 0.600 115.253 114.554 0.164 0.000 2.708 397 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 397 T C 1.477 176.293 174.700 0.193 0.000 1.037 397 T CA 1.217 63.431 62.100 0.190 0.000 1.146 397 T CB -0.398 68.608 68.868 0.230 0.000 0.865 397 T HN 0.249 nan 8.240 nan 0.000 0.435 398 Y N 1.643 121.965 120.300 0.036 0.000 2.207 398 Y HA -0.036 4.514 4.550 -0.000 0.000 0.287 398 Y C 1.998 177.934 175.900 0.060 0.000 1.156 398 Y CA 0.743 58.877 58.100 0.057 0.000 1.182 398 Y CB -0.805 37.725 38.460 0.118 0.000 0.979 398 Y HN 0.186 nan 8.280 nan 0.000 0.521 399 L N -0.432 120.784 121.223 -0.011 0.000 2.156 399 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 399 L C 2.142 178.995 176.870 -0.030 0.000 1.095 399 L CA 1.366 56.124 54.840 -0.137 0.000 0.770 399 L CB -0.285 41.638 42.059 -0.225 0.000 0.914 399 L HN 0.005 nan 8.230 nan 0.000 0.439 400 K N -0.467 119.954 120.400 0.035 0.000 2.393 400 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 400 K C 2.085 178.757 176.600 0.120 0.000 1.026 400 K CA 0.507 56.830 56.287 0.061 0.000 1.064 400 K CB 0.147 32.684 32.500 0.061 0.000 0.833 400 K HN 0.180 nan 8.250 nan 0.000 0.521 401 A N 2.604 125.520 122.820 0.160 0.000 1.927 401 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 401 A C -0.595 177.100 177.584 0.184 0.000 1.185 401 A CA 1.412 53.568 52.037 0.198 0.000 0.639 401 A CB -1.363 17.786 19.000 0.248 0.000 0.820 401 A HN 0.147 nan 8.150 nan 0.000 0.451 402 P HA -0.103 nan 4.420 nan 0.000 0.220 402 P C 1.042 178.407 177.300 0.107 0.000 1.148 402 P CA 1.145 64.316 63.100 0.117 0.000 0.803 402 P CB 0.043 31.792 31.700 0.082 0.000 0.782 403 Q N -2.561 117.301 119.800 0.104 0.000 2.360 403 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 403 Q C 0.549 176.608 176.000 0.098 0.000 0.915 403 Q CA 0.117 55.967 55.803 0.080 0.000 0.943 403 Q CB -0.839 27.924 28.738 0.042 0.000 1.064 403 Q HN 0.385 nan 8.270 nan 0.000 0.511 404 H N -0.396 118.704 119.070 0.051 0.000 2.764 404 H HA 0.164 4.720 4.556 -0.000 0.000 0.341 404 H C 0.891 176.247 175.328 0.048 0.000 1.072 404 H CA 0.558 56.635 56.048 0.049 0.000 1.444 404 H CB 1.281 31.077 29.762 0.056 0.000 1.458 404 H HN 0.184 nan 8.280 nan 0.000 0.572 405 A N 4.678 127.584 122.820 0.143 0.000 2.032 405 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 405 A C 0.973 178.711 177.584 0.257 0.000 1.165 405 A CA 1.208 53.350 52.037 0.175 0.000 0.645 405 A CB -0.075 18.980 19.000 0.090 0.000 0.807 405 A HN 0.685 nan 8.150 nan 0.000 0.453 406 Q N -0.665 119.392 119.800 0.428 0.000 2.271 406 Q HA 0.472 4.812 4.340 -0.000 0.000 0.258 406 Q C 0.182 176.224 176.000 0.070 0.000 0.936 406 Q CA -0.054 55.842 55.803 0.155 0.000 0.909 406 Q CB 1.473 30.232 28.738 0.035 0.000 1.253 406 Q HN 0.356 nan 8.270 nan 0.000 0.440 407 Q N 0.541 120.390 119.800 0.081 0.000 2.140 407 Q HA 0.194 4.534 4.340 -0.000 0.000 0.227 407 Q C 0.549 176.604 176.000 0.092 0.000 0.798 407 Q CA 0.073 55.928 55.803 0.087 0.000 0.987 407 Q CB 0.990 29.788 28.738 0.099 0.000 1.161 407 Q HN 0.560 nan 8.270 nan 0.000 0.480 408 S N 0.928 116.676 115.700 0.080 0.000 2.399 408 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 408 S C 1.911 176.579 174.600 0.113 0.000 1.022 408 S CA 0.842 59.093 58.200 0.086 0.000 0.983 408 S CB 0.017 63.262 63.200 0.076 0.000 0.803 408 S HN 0.331 nan 8.310 nan 0.000 0.480 409 I N 0.989 121.636 120.570 0.128 0.000 2.233 409 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 409 I C 2.713 179.063 176.117 0.389 0.000 1.093 409 I CA 1.012 62.455 61.300 0.238 0.000 1.380 409 I CB -0.245 37.821 38.000 0.110 0.000 1.067 409 I HN 0.160 nan 8.210 nan 0.000 0.413 410 R N 0.545 121.240 120.500 0.326 0.000 2.083 410 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 410 R C 2.281 178.692 176.300 0.185 0.000 1.137 410 R CA 1.344 57.623 56.100 0.299 0.000 0.951 410 R CB -0.234 30.205 30.300 0.230 0.000 0.851 410 R HN 0.362 nan 8.270 nan 0.000 0.434 411 E N 0.837 121.126 120.200 0.147 0.000 2.005 411 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 411 E C 1.794 178.457 176.600 0.105 0.000 1.010 411 E CA 1.128 57.590 56.400 0.103 0.000 0.825 411 E CB -0.426 29.323 29.700 0.082 0.000 0.769 411 E HN 0.228 nan 8.360 nan 0.000 0.456 412 K N 0.221 120.683 120.400 0.102 0.000 2.081 412 K HA -0.250 4.070 4.320 -0.000 0.000 0.222 412 K C 1.841 178.449 176.600 0.012 0.000 1.055 412 K CA 2.029 58.343 56.287 0.045 0.000 0.954 412 K CB -0.496 32.003 32.500 -0.001 0.000 0.732 412 K HN 0.113 nan 8.250 nan 0.000 0.458 413 Y N 0.513 120.821 120.300 0.012 0.000 2.488 413 Y HA 0.066 4.616 4.550 -0.000 0.000 0.319 413 Y C 1.190 177.081 175.900 -0.014 0.000 1.212 413 Y CA 0.486 58.567 58.100 -0.031 0.000 1.273 413 Y CB 0.298 38.639 38.460 -0.199 0.000 1.074 413 Y HN 0.101 nan 8.280 nan 0.000 0.503 414 K N -0.286 120.178 120.400 0.107 0.000 2.393 414 K HA -0.004 4.315 4.320 -0.000 0.000 0.193 414 K C 0.559 177.192 176.600 0.056 0.000 1.026 414 K CA -0.096 56.228 56.287 0.062 0.000 1.064 414 K CB 0.193 32.721 32.500 0.047 0.000 0.833 414 K HN 0.183 nan 8.250 nan 0.000 0.521 415 N N 0.725 119.476 118.700 0.085 0.000 2.503 415 N HA -0.034 4.706 4.740 -0.000 0.000 0.267 415 N C 0.799 176.279 175.510 -0.050 0.000 1.214 415 N CA 0.128 53.190 53.050 0.020 0.000 0.959 415 N CB 1.293 39.798 38.487 0.030 0.000 1.142 415 N HN 0.034 nan 8.380 nan 0.000 0.455 416 S N 2.230 117.853 115.700 -0.129 0.000 2.489 416 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 416 S C 1.633 176.003 174.600 -0.383 0.000 0.995 416 S CA 0.540 58.622 58.200 -0.197 0.000 0.934 416 S CB 0.011 63.119 63.200 -0.153 0.000 0.771 416 S HN 0.696 nan 8.310 nan 0.000 0.522 417 K N 0.754 120.872 120.400 -0.470 0.000 2.218 417 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 417 K C 0.214 176.300 176.600 -0.856 0.000 1.046 417 K CA 1.383 57.226 56.287 -0.740 0.000 0.933 417 K CB -0.217 31.669 32.500 -1.024 0.000 0.728 417 K HN 0.603 nan 8.250 nan 0.000 0.454 418 Y N -0.489 119.692 120.300 -0.198 0.000 2.720 418 Y HA 0.226 4.776 4.550 -0.000 0.000 0.277 418 Y C -0.651 175.320 175.900 0.118 0.000 1.144 418 Y CA -0.541 57.551 58.100 -0.012 0.000 1.221 418 Y CB -0.280 38.147 38.460 -0.055 0.000 1.163 418 Y HN 0.174 nan 8.280 nan 0.000 0.537 419 H N -1.493 117.623 119.070 0.076 0.000 2.820 419 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 419 H C 1.787 177.151 175.328 0.061 0.000 1.187 419 H CA 0.579 56.661 56.048 0.056 0.000 1.144 419 H CB -1.544 28.253 29.762 0.059 0.000 1.354 419 H HN 0.612 nan 8.280 nan 0.000 0.395 420 G N -0.148 108.723 108.800 0.117 0.000 2.352 420 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.295 420 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.295 420 G C 1.438 176.372 174.900 0.057 0.000 0.991 420 G CA 1.387 46.536 45.100 0.081 0.000 0.796 420 G HN 1.233 nan 8.290 nan 0.000 0.511 421 V N -1.360 118.606 119.914 0.086 0.000 2.660 421 V HA -0.155 3.965 4.120 -0.000 0.000 0.257 421 V C 2.653 178.617 176.094 -0.217 0.000 1.088 421 V CA 2.718 65.010 62.300 -0.014 0.000 1.106 421 V CB -0.791 31.048 31.823 0.027 0.000 0.686 421 V HN 1.283 nan 8.190 nan 0.000 0.481 422 S N -0.030 115.456 115.700 -0.356 0.000 2.603 422 S HA 0.113 4.583 4.470 -0.000 0.000 0.229 422 S C 1.549 176.059 174.600 -0.148 0.000 0.972 422 S CA 1.217 59.090 58.200 -0.544 0.000 0.935 422 S CB -0.648 62.210 63.200 -0.570 0.000 0.769 422 S HN 0.667 nan 8.310 nan 0.000 0.536 423 L N 0.449 121.634 121.223 -0.063 0.000 2.477 423 L HA 0.363 4.703 4.340 -0.000 0.000 0.220 423 L C 0.885 177.765 176.870 0.017 0.000 1.106 423 L CA -0.135 54.703 54.840 -0.004 0.000 0.851 423 L CB -0.324 41.739 42.059 0.006 0.000 0.994 423 L HN 0.253 nan 8.230 nan 0.000 0.462 424 L N 0.284 121.523 121.223 0.027 0.000 2.472 424 L HA -0.067 4.273 4.340 -0.000 0.000 0.273 424 L C -0.010 176.896 176.870 0.060 0.000 1.254 424 L CA 0.481 55.354 54.840 0.055 0.000 0.823 424 L CB -0.008 42.104 42.059 0.089 0.000 1.096 424 L HN 0.228 nan 8.230 nan 0.000 0.521 425 N N 0.707 119.425 118.700 0.030 0.000 2.400 425 N HA 0.365 5.105 4.740 -0.000 0.000 0.288 425 N C -2.482 172.984 175.510 -0.073 0.000 1.024 425 N CA -1.331 51.703 53.050 -0.027 0.000 0.894 425 N CB 1.240 39.711 38.487 -0.026 0.000 1.173 425 N HN 0.402 nan 8.380 nan 0.000 0.487 426 P HA 0.189 nan 4.420 nan 0.000 0.272 426 P C -2.599 174.653 177.300 -0.079 0.000 1.223 426 P CA -1.011 61.858 63.100 -0.384 0.000 0.784 426 P CB -0.230 30.931 31.700 -0.898 0.000 0.923 427 P HA 0.110 nan 4.420 nan 0.000 0.271 427 P C 0.574 177.986 177.300 0.187 0.000 1.218 427 P CA -0.094 63.077 63.100 0.118 0.000 0.780 427 P CB 0.525 32.339 31.700 0.190 0.000 0.901 428 E N 0.226 120.502 120.200 0.126 0.000 2.152 428 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 428 E C 0.501 177.237 176.600 0.226 0.000 0.983 428 E CA 0.658 57.133 56.400 0.126 0.000 0.818 428 E CB -0.350 29.386 29.700 0.060 0.000 0.758 428 E HN 0.568 nan 8.360 nan 0.000 0.467 429 T N -2.364 112.310 114.554 0.201 0.000 2.906 429 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 429 T C 0.330 175.082 174.700 0.087 0.000 1.075 429 T CA -0.952 61.250 62.100 0.169 0.000 1.005 429 T CB 1.519 70.449 68.868 0.104 0.000 1.136 429 T HN 0.067 nan 8.240 nan 0.000 0.498 430 L N 0.181 121.370 121.223 -0.056 0.000 2.766 430 L HA 0.366 4.706 4.340 -0.000 0.000 0.242 430 L C 0.350 177.098 176.870 -0.203 0.000 1.136 430 L CA -0.594 54.114 54.840 -0.219 0.000 0.933 430 L CB -0.593 41.255 42.059 -0.350 0.000 1.241 430 L HN 0.817 nan 8.230 nan 0.000 0.522 431 N N 1.911 120.578 118.700 -0.056 0.000 2.717 431 N HA -0.192 4.548 4.740 -0.000 0.000 0.298 431 N C -0.682 174.787 175.510 -0.068 0.000 1.128 431 N CA 0.095 53.127 53.050 -0.030 0.000 0.778 431 N CB -0.555 37.950 38.487 0.029 0.000 0.972 431 N HN 0.267 nan 8.380 nan 0.000 0.573 432 L N 0.000 121.181 121.223 -0.070 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.794 54.840 -0.076 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