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 2whb_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.035 176.094 -0.098 0.000 1.182 175 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 175 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 176 P HA 0.322 nan 4.420 nan 0.000 0.269 176 P C 0.371 177.444 177.300 -0.378 0.000 1.215 176 P CA -0.027 62.888 63.100 -0.309 0.000 0.780 176 P CB 0.502 31.874 31.700 -0.546 0.000 0.898 177 D N -0.496 119.629 120.400 -0.457 0.000 2.346 177 D HA -0.067 4.573 4.640 -0.000 0.000 0.248 177 D C 0.430 176.678 176.300 -0.088 0.000 1.173 177 D CA 0.146 54.022 54.000 -0.206 0.000 0.878 177 D CB -0.978 39.762 40.800 -0.101 0.000 0.919 177 D HN 0.709 nan 8.370 nan 0.000 0.513 178 Y N -5.186 115.141 120.300 0.044 0.000 2.795 178 Y HA 0.338 4.887 4.550 -0.000 0.000 0.274 178 Y C 1.262 177.155 175.900 -0.013 0.000 1.035 178 Y CA -0.842 57.259 58.100 0.002 0.000 1.252 178 Y CB -0.320 38.113 38.460 -0.046 0.000 1.399 178 Y HN -0.062 nan 8.280 nan 0.000 0.579 179 H N 1.573 120.787 119.070 0.241 0.000 2.353 179 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 179 H C 1.947 177.385 175.328 0.183 0.000 1.103 179 H CA 2.616 58.791 56.048 0.212 0.000 1.293 179 H CB 0.230 30.059 29.762 0.112 0.000 1.372 179 H HN 0.469 nan 8.280 nan 0.000 0.501 180 E N 0.207 120.559 120.200 0.253 0.000 2.058 180 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 180 E C 1.634 178.354 176.600 0.201 0.000 0.997 180 E CA 1.781 58.299 56.400 0.197 0.000 0.801 180 E CB 0.001 29.780 29.700 0.131 0.000 0.746 180 E HN 0.486 nan 8.360 nan 0.000 0.450 181 D N -0.081 120.422 120.400 0.172 0.000 2.097 181 D HA -0.146 4.493 4.640 -0.000 0.000 0.197 181 D C 2.136 178.526 176.300 0.149 0.000 0.984 181 D CA 0.947 55.032 54.000 0.140 0.000 0.826 181 D CB -0.328 40.532 40.800 0.099 0.000 0.973 181 D HN 0.289 nan 8.370 nan 0.000 0.460 182 I N 0.807 121.453 120.570 0.126 0.000 2.208 182 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 182 I C 2.553 178.722 176.117 0.088 0.000 1.097 182 I CA 1.171 62.517 61.300 0.077 0.000 1.363 182 I CB -0.292 37.688 38.000 -0.034 0.000 1.051 182 I HN 0.171 nan 8.210 nan 0.000 0.413 183 H N 0.837 119.947 119.070 0.067 0.000 2.353 183 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 183 H C 2.111 177.493 175.328 0.090 0.000 1.090 183 H CA 2.090 58.169 56.048 0.052 0.000 1.327 183 H CB 0.035 29.857 29.762 0.101 0.000 1.383 183 H HN 0.235 nan 8.280 nan 0.000 0.508 184 T N 0.511 115.166 114.554 0.168 0.000 2.788 184 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 184 T C 1.727 176.474 174.700 0.078 0.000 1.044 184 T CA 1.442 63.621 62.100 0.131 0.000 1.139 184 T CB -0.599 68.369 68.868 0.167 0.000 0.867 184 T HN 0.392 nan 8.240 nan 0.000 0.454 185 Y N 1.348 121.637 120.300 -0.019 0.000 2.220 185 Y HA 0.132 4.682 4.550 -0.000 0.000 0.291 185 Y C 1.931 177.803 175.900 -0.048 0.000 1.129 185 Y CA 0.622 58.705 58.100 -0.028 0.000 1.161 185 Y CB -0.467 37.970 38.460 -0.037 0.000 0.997 185 Y HN 0.120 nan 8.280 nan 0.000 0.522 186 L N -0.443 120.673 121.223 -0.179 0.000 2.217 186 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 186 L C 2.399 179.242 176.870 -0.046 0.000 1.107 186 L CA 0.770 55.464 54.840 -0.243 0.000 0.783 186 L CB -0.312 41.472 42.059 -0.459 0.000 0.919 186 L HN 0.062 nan 8.230 nan 0.000 0.442 187 R N -0.098 120.368 120.500 -0.057 0.000 2.148 187 R HA -0.132 4.208 4.340 -0.000 0.000 0.223 187 R C 1.906 178.204 176.300 -0.003 0.000 1.088 187 R CA 0.889 57.008 56.100 0.031 0.000 0.985 187 R CB -0.163 30.120 30.300 -0.028 0.000 0.880 187 R HN 0.498 nan 8.270 nan 0.000 0.451 188 E N -0.415 119.744 120.200 -0.068 0.000 2.190 188 E HA -0.077 4.272 4.350 -0.000 0.000 0.191 188 E C 1.503 178.026 176.600 -0.129 0.000 0.978 188 E CA 0.370 56.726 56.400 -0.073 0.000 0.839 188 E CB 0.179 29.847 29.700 -0.055 0.000 0.787 188 E HN -0.055 nan 8.360 nan 0.000 0.473 189 M N 1.681 121.136 119.600 -0.240 0.000 2.200 189 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 189 M C 1.856 178.101 176.300 -0.092 0.000 1.066 189 M CA 1.464 56.622 55.300 -0.236 0.000 1.127 189 M CB -0.190 32.175 32.600 -0.392 0.000 1.379 189 M HN 0.241 nan 8.290 nan 0.000 0.420 190 E N -1.281 118.902 120.200 -0.028 0.000 2.265 190 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 190 E C 1.492 178.095 176.600 0.005 0.000 0.996 190 E CA 1.388 57.801 56.400 0.022 0.000 0.832 190 E CB -0.497 29.250 29.700 0.077 0.000 0.756 190 E HN 0.321 nan 8.360 nan 0.000 0.491 191 V N 0.716 120.626 119.914 -0.007 0.000 2.788 191 V HA -0.094 4.026 4.120 -0.000 0.000 0.251 191 V C 1.864 177.953 176.094 -0.009 0.000 1.068 191 V CA 1.642 63.941 62.300 -0.001 0.000 1.090 191 V CB -0.194 31.631 31.823 0.004 0.000 0.710 191 V HN 0.165 nan 8.190 nan 0.000 0.467 192 K N -1.209 119.177 120.400 -0.023 0.000 2.323 192 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 192 K C 1.436 178.023 176.600 -0.022 0.000 1.043 192 K CA 0.549 56.822 56.287 -0.024 0.000 0.997 192 K CB 0.046 32.526 32.500 -0.033 0.000 0.807 192 K HN 0.336 nan 8.250 nan 0.000 0.497 193 C N 1.655 120.944 119.300 -0.018 0.000 2.589 193 C HA 0.230 4.690 4.460 -0.000 0.000 0.307 193 C C 0.284 175.277 174.990 0.005 0.000 1.328 193 C CA -0.810 58.203 59.018 -0.008 0.000 1.742 193 C CB -1.113 26.624 27.740 -0.005 0.000 2.037 193 C HN 0.227 nan 8.230 nan 0.000 0.592 194 K N 2.685 123.086 120.400 0.002 0.000 2.276 194 K HA 0.261 4.581 4.320 -0.000 0.000 0.283 194 K C -2.153 174.451 176.600 0.006 0.000 1.044 194 K CA -0.920 55.374 56.287 0.012 0.000 0.944 194 K CB 0.782 33.288 32.500 0.010 0.000 1.012 194 K HN 0.161 nan 8.250 nan 0.000 0.472 195 P HA 0.094 nan 4.420 nan 0.000 0.274 195 P C -1.132 176.192 177.300 0.041 0.000 1.231 195 P CA -0.313 62.791 63.100 0.006 0.000 0.790 195 P CB 0.658 32.375 31.700 0.029 0.000 0.951 196 K N 0.655 121.077 120.400 0.036 0.000 2.451 196 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 196 K C 1.363 178.057 176.600 0.157 0.000 1.020 196 K CA -0.219 56.114 56.287 0.077 0.000 1.008 196 K CB 0.249 32.785 32.500 0.060 0.000 0.917 196 K HN 0.107 nan 8.250 nan 0.000 0.478 197 V N 2.707 122.666 119.914 0.075 0.000 2.307 197 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 197 V C 1.591 177.693 176.094 0.014 0.000 1.045 197 V CA 2.161 64.483 62.300 0.037 0.000 1.024 197 V CB -0.386 31.420 31.823 -0.028 0.000 0.651 197 V HN 1.000 nan 8.190 nan 0.000 0.449 198 G N -1.201 107.610 108.800 0.019 0.000 3.424 198 G HA2 0.008 3.968 3.960 -0.000 0.000 0.263 198 G HA3 0.008 3.968 3.960 -0.000 0.000 0.263 198 G C 0.844 175.747 174.900 0.005 0.000 1.310 198 G CA 0.285 45.374 45.100 -0.018 0.000 1.089 198 G HN 0.690 nan 8.290 nan 0.000 0.534 199 Y N -1.031 119.255 120.300 -0.024 0.000 2.347 199 Y HA 0.267 4.817 4.550 -0.000 0.000 0.294 199 Y C 2.150 178.043 175.900 -0.012 0.000 1.117 199 Y CA 0.640 58.729 58.100 -0.018 0.000 1.184 199 Y CB -0.122 38.330 38.460 -0.012 0.000 1.047 199 Y HN 0.159 nan 8.280 nan 0.000 0.546 200 M N 1.186 120.439 119.600 -0.578 0.000 2.394 200 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 200 M C 1.621 177.834 176.300 -0.144 0.000 1.073 200 M CA 1.454 56.483 55.300 -0.451 0.000 1.111 200 M CB -0.362 31.887 32.600 -0.584 0.000 1.401 200 M HN 0.148 nan 8.290 nan 0.000 0.448 201 K N -0.450 119.881 120.400 -0.114 0.000 2.283 201 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 201 K C 1.173 177.763 176.600 -0.017 0.000 1.048 201 K CA 0.925 57.178 56.287 -0.058 0.000 0.948 201 K CB 0.049 32.515 32.500 -0.056 0.000 0.742 201 K HN 0.358 nan 8.250 nan 0.000 0.458 202 K N 0.335 120.741 120.400 0.011 0.000 2.372 202 K HA 0.082 4.401 4.320 -0.000 0.000 0.200 202 K C 0.019 176.646 176.600 0.046 0.000 1.022 202 K CA -0.001 56.303 56.287 0.029 0.000 1.125 202 K CB 0.661 33.186 32.500 0.042 0.000 0.855 202 K HN -0.047 nan 8.250 nan 0.000 0.524 203 Q N 0.603 120.435 119.800 0.053 0.000 2.360 203 Q HA 0.143 4.483 4.340 -0.000 0.000 0.254 203 Q C -2.052 173.968 176.000 0.034 0.000 0.975 203 Q CA -1.779 54.063 55.803 0.064 0.000 0.912 203 Q CB 1.449 30.251 28.738 0.107 0.000 1.212 203 Q HN -0.010 nan 8.270 nan 0.000 0.452 204 P HA -0.143 nan 4.420 nan 0.000 0.215 204 P C 0.600 177.911 177.300 0.018 0.000 1.157 204 P CA 1.189 64.300 63.100 0.017 0.000 0.868 204 P CB 0.487 32.196 31.700 0.016 0.000 0.788 205 D N -1.470 118.946 120.400 0.026 0.000 2.389 205 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 205 D C 0.637 176.953 176.300 0.028 0.000 1.055 205 D CA -0.070 53.944 54.000 0.024 0.000 0.856 205 D CB 0.129 40.945 40.800 0.027 0.000 0.957 205 D HN 0.190 nan 8.370 nan 0.000 0.509 206 I N -3.561 117.031 120.570 0.037 0.000 2.846 206 I HA 0.631 4.801 4.170 -0.000 0.000 0.307 206 I C -0.409 175.723 176.117 0.025 0.000 1.053 206 I CA -0.683 60.642 61.300 0.040 0.000 1.050 206 I CB 2.540 40.580 38.000 0.067 0.000 1.239 206 I HN -0.381 nan 8.210 nan 0.000 0.439 207 T N 1.656 116.220 114.554 0.017 0.000 2.903 207 T HA 0.354 4.704 4.350 -0.000 0.000 0.299 207 T C 0.556 175.250 174.700 -0.010 0.000 1.093 207 T CA -0.506 61.590 62.100 -0.008 0.000 1.002 207 T CB 1.720 70.584 68.868 -0.006 0.000 1.127 207 T HN 0.843 nan 8.240 nan 0.000 0.488 208 N N 0.867 119.543 118.700 -0.040 0.000 2.060 208 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 208 N C 2.047 177.565 175.510 0.014 0.000 1.028 208 N CA 1.482 54.514 53.050 -0.030 0.000 0.861 208 N CB -0.035 38.422 38.487 -0.052 0.000 1.029 208 N HN 0.466 nan 8.380 nan 0.000 0.428 209 S N 0.783 116.491 115.700 0.014 0.000 2.387 209 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 209 S C 1.867 176.488 174.600 0.036 0.000 1.035 209 S CA 1.232 59.449 58.200 0.028 0.000 1.014 209 S CB -0.131 63.076 63.200 0.012 0.000 0.836 209 S HN 0.255 nan 8.310 nan 0.000 0.466 210 M N 0.211 119.829 119.600 0.029 0.000 2.236 210 M HA 0.053 4.533 4.480 -0.000 0.000 0.266 210 M C 2.456 178.790 176.300 0.057 0.000 1.070 210 M CA 1.105 56.426 55.300 0.035 0.000 1.137 210 M CB -0.470 32.146 32.600 0.027 0.000 1.378 210 M HN 0.249 nan 8.290 nan 0.000 0.426 211 R N 1.241 121.778 120.500 0.063 0.000 2.091 211 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 211 R C 2.250 178.605 176.300 0.093 0.000 1.136 211 R CA 1.808 57.959 56.100 0.085 0.000 0.959 211 R CB -0.302 30.050 30.300 0.086 0.000 0.856 211 R HN 0.379 nan 8.270 nan 0.000 0.437 212 A N 0.871 123.744 122.820 0.088 0.000 1.908 212 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 212 A C 2.084 179.742 177.584 0.124 0.000 1.181 212 A CA 1.597 53.702 52.037 0.114 0.000 0.627 212 A CB -0.485 18.602 19.000 0.144 0.000 0.818 212 A HN 0.331 nan 8.150 nan 0.000 0.445 213 I N -0.766 119.865 120.570 0.102 0.000 2.226 213 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 213 I C 2.328 178.538 176.117 0.155 0.000 1.100 213 I CA 1.154 62.518 61.300 0.106 0.000 1.374 213 I CB -0.404 37.632 38.000 0.059 0.000 1.057 213 I HN 0.401 nan 8.210 nan 0.000 0.413 214 L N 0.193 121.501 121.223 0.142 0.000 1.989 214 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 214 L C 2.418 179.445 176.870 0.262 0.000 1.071 214 L CA 1.917 56.877 54.840 0.199 0.000 0.749 214 L CB -0.632 41.514 42.059 0.144 0.000 0.890 214 L HN 0.063 nan 8.230 nan 0.000 0.431 215 V N -0.321 119.694 119.914 0.168 0.000 2.515 215 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 215 V C 2.267 178.433 176.094 0.120 0.000 1.058 215 V CA 1.794 64.164 62.300 0.117 0.000 1.064 215 V CB -0.789 31.072 31.823 0.062 0.000 0.675 215 V HN 0.567 nan 8.190 nan 0.000 0.461 216 D N -1.203 119.289 120.400 0.154 0.000 2.178 216 D HA -0.252 4.387 4.640 -0.000 0.000 0.202 216 D C 1.885 178.300 176.300 0.191 0.000 0.974 216 D CA 1.213 55.304 54.000 0.151 0.000 0.841 216 D CB -0.149 40.748 40.800 0.161 0.000 0.953 216 D HN 0.569 nan 8.370 nan 0.000 0.478 217 W N 0.565 121.903 121.300 0.063 0.000 2.436 217 W HA 0.044 4.704 4.660 -0.000 0.000 0.284 217 W C 1.439 178.010 176.519 0.087 0.000 1.225 217 W CA 0.785 58.174 57.345 0.073 0.000 1.271 217 W CB -0.243 29.261 29.460 0.072 0.000 1.114 217 W HN 0.009 nan 8.180 nan 0.000 0.559 218 L N -0.372 120.837 121.223 -0.024 0.000 2.072 218 L HA -0.211 4.129 4.340 -0.000 0.000 0.205 218 L C 2.402 179.191 176.870 -0.134 0.000 1.079 218 L CA 1.108 55.841 54.840 -0.177 0.000 0.752 218 L CB -1.261 40.794 42.059 -0.007 0.000 0.906 218 L HN -0.212 nan 8.230 nan 0.000 0.436 219 V N 0.056 119.946 119.914 -0.041 0.000 2.278 219 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 219 V C 2.398 178.473 176.094 -0.032 0.000 1.062 219 V CA 2.090 64.383 62.300 -0.012 0.000 1.038 219 V CB -0.520 31.322 31.823 0.032 0.000 0.646 219 V HN 0.484 nan 8.190 nan 0.000 0.447 220 E N -0.499 119.660 120.200 -0.068 0.000 2.106 220 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 220 E C 2.228 178.745 176.600 -0.139 0.000 0.984 220 E CA 1.299 57.650 56.400 -0.081 0.000 0.806 220 E CB -0.181 29.483 29.700 -0.060 0.000 0.750 220 E HN 0.449 nan 8.360 nan 0.000 0.458 221 V N 0.842 120.575 119.914 -0.301 0.000 2.490 221 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 221 V C 2.239 178.325 176.094 -0.013 0.000 1.061 221 V CA 1.890 64.055 62.300 -0.225 0.000 1.064 221 V CB -0.812 30.721 31.823 -0.484 0.000 0.670 221 V HN 0.408 nan 8.190 nan 0.000 0.461 222 G N -0.489 108.288 108.800 -0.038 0.000 2.433 222 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 222 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 222 G C 1.474 176.402 174.900 0.046 0.000 1.186 222 G CA 0.671 45.791 45.100 0.033 0.000 0.779 222 G HN 0.446 nan 8.290 nan 0.000 0.543 223 E N 0.452 120.663 120.200 0.019 0.000 2.058 223 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 223 E C 2.328 178.908 176.600 -0.034 0.000 0.997 223 E CA 1.311 57.717 56.400 0.010 0.000 0.801 223 E CB -0.392 29.314 29.700 0.010 0.000 0.746 223 E HN 0.574 nan 8.360 nan 0.000 0.450 224 E N -0.398 119.755 120.200 -0.079 0.000 2.085 224 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 224 E C 1.157 177.546 176.600 -0.353 0.000 0.994 224 E CA 1.203 57.461 56.400 -0.237 0.000 0.801 224 E CB -0.203 29.306 29.700 -0.319 0.000 0.743 224 E HN 0.353 nan 8.360 nan 0.000 0.453 225 Y N -0.387 119.872 120.300 -0.067 0.000 2.458 225 Y HA 0.338 4.888 4.550 -0.000 0.000 0.256 225 Y C 0.125 176.006 175.900 -0.031 0.000 1.159 225 Y CA -0.092 57.967 58.100 -0.068 0.000 1.261 225 Y CB 0.467 38.855 38.460 -0.120 0.000 1.119 225 Y HN -0.154 nan 8.280 nan 0.000 0.524 226 K N 0.947 121.388 120.400 0.070 0.000 3.077 226 K HA -0.201 4.119 4.320 -0.000 0.000 0.264 226 K C -0.618 176.030 176.600 0.081 0.000 1.008 226 K CA 0.075 56.394 56.287 0.054 0.000 0.740 226 K CB -1.538 30.978 32.500 0.026 0.000 1.273 226 K HN 0.353 nan 8.250 nan 0.000 0.477 227 L N 0.593 121.877 121.223 0.102 0.000 2.475 227 L HA 0.162 4.502 4.340 -0.000 0.000 0.253 227 L C 1.308 178.232 176.870 0.091 0.000 1.198 227 L CA -0.606 54.294 54.840 0.099 0.000 0.814 227 L CB 0.358 42.483 42.059 0.111 0.000 1.134 227 L HN 0.142 nan 8.230 nan 0.000 0.478 228 Q N 0.592 120.445 119.800 0.089 0.000 2.317 228 Q HA 0.109 4.449 4.340 -0.000 0.000 0.229 228 Q C 0.557 176.627 176.000 0.118 0.000 0.984 228 Q CA -0.281 55.578 55.803 0.094 0.000 0.911 228 Q CB 0.780 29.564 28.738 0.076 0.000 1.217 228 Q HN 0.426 nan 8.270 nan 0.000 0.501 229 N N 1.014 119.802 118.700 0.146 0.000 2.364 229 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 229 N C 1.313 176.954 175.510 0.219 0.000 1.022 229 N CA 0.898 54.065 53.050 0.197 0.000 0.883 229 N CB 0.175 38.806 38.487 0.240 0.000 0.965 229 N HN 0.549 nan 8.380 nan 0.000 0.438 230 E N 0.143 120.423 120.200 0.134 0.000 2.158 230 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 230 E C 1.449 178.113 176.600 0.106 0.000 0.982 230 E CA 1.058 57.520 56.400 0.103 0.000 0.823 230 E CB -0.300 29.428 29.700 0.046 0.000 0.766 230 E HN 0.139 nan 8.360 nan 0.000 0.468 231 T N 1.591 116.199 114.554 0.089 0.000 2.653 231 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 231 T C 1.729 176.433 174.700 0.007 0.000 1.035 231 T CA 1.479 63.612 62.100 0.055 0.000 1.154 231 T CB -0.412 68.502 68.868 0.076 0.000 0.862 231 T HN 0.209 nan 8.240 nan 0.000 0.441 232 L N -0.376 120.867 121.223 0.034 0.000 2.046 232 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 232 L C 2.485 179.305 176.870 -0.084 0.000 1.077 232 L CA 1.871 56.695 54.840 -0.026 0.000 0.747 232 L CB -0.275 41.772 42.059 -0.020 0.000 0.896 232 L HN 0.357 nan 8.230 nan 0.000 0.432 233 H N -0.827 118.201 119.070 -0.069 0.000 2.395 233 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 233 H C 2.192 177.426 175.328 -0.156 0.000 1.070 233 H CA 1.439 57.439 56.048 -0.081 0.000 1.356 233 H CB 0.079 29.811 29.762 -0.049 0.000 1.401 233 H HN 0.228 nan 8.280 nan 0.000 0.524 234 L N -0.424 120.730 121.223 -0.116 0.000 2.056 234 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 234 L C 2.662 179.048 176.870 -0.808 0.000 1.078 234 L CA 0.878 55.450 54.840 -0.447 0.000 0.749 234 L CB -0.453 41.336 42.059 -0.450 0.000 0.901 234 L HN 0.330 nan 8.230 nan 0.000 0.433 235 A N -0.287 122.224 122.820 -0.515 0.000 1.908 235 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 235 A C 2.295 179.751 177.584 -0.213 0.000 1.181 235 A CA 2.044 53.858 52.037 -0.370 0.000 0.627 235 A CB -0.908 17.991 19.000 -0.170 0.000 0.818 235 A HN 0.216 nan 8.150 nan 0.000 0.445 236 V N 1.247 121.066 119.914 -0.157 0.000 2.490 236 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 236 V C 2.453 178.523 176.094 -0.039 0.000 1.061 236 V CA 2.041 64.299 62.300 -0.070 0.000 1.064 236 V CB -1.012 30.766 31.823 -0.076 0.000 0.670 236 V HN 0.798 nan 8.190 nan 0.000 0.461 237 N N -0.387 118.262 118.700 -0.085 0.000 2.188 237 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 237 N C 1.980 177.566 175.510 0.126 0.000 1.018 237 N CA 1.396 54.450 53.050 0.008 0.000 0.858 237 N CB -0.091 38.395 38.487 -0.002 0.000 0.989 237 N HN 0.459 nan 8.380 nan 0.000 0.426 238 Y N 1.690 121.964 120.300 -0.043 0.000 2.145 238 Y HA -0.070 4.480 4.550 -0.000 0.000 0.286 238 Y C 2.517 178.406 175.900 -0.017 0.000 1.145 238 Y CA 0.346 58.415 58.100 -0.050 0.000 1.148 238 Y CB -0.944 37.465 38.460 -0.085 0.000 0.981 238 Y HN 0.032 nan 8.280 nan 0.000 0.507 239 I N 0.120 120.760 120.570 0.118 0.000 2.113 239 I HA -0.309 3.860 4.170 -0.000 0.000 0.238 239 I C 2.003 178.150 176.117 0.051 0.000 1.070 239 I CA 1.791 63.133 61.300 0.069 0.000 1.332 239 I CB -0.425 37.603 38.000 0.047 0.000 1.044 239 I HN 0.100 nan 8.210 nan 0.000 0.402 240 D N 0.497 120.914 120.400 0.028 0.000 2.178 240 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 240 D C 2.330 178.508 176.300 -0.204 0.000 0.980 240 D CA 1.122 55.076 54.000 -0.076 0.000 0.842 240 D CB -0.205 40.636 40.800 0.069 0.000 0.948 240 D HN 0.298 nan 8.370 nan 0.000 0.472 241 R N -0.747 119.717 120.500 -0.061 0.000 2.119 241 R HA 0.013 4.352 4.340 -0.000 0.000 0.222 241 R C 2.143 178.385 176.300 -0.098 0.000 1.088 241 R CA 0.239 56.288 56.100 -0.085 0.000 0.984 241 R CB -0.263 30.030 30.300 -0.011 0.000 0.884 241 R HN 0.124 nan 8.270 nan 0.000 0.447 242 F N 1.341 121.197 119.950 -0.156 0.000 2.102 242 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 242 F C 1.688 177.378 175.800 -0.183 0.000 1.105 242 F CA 1.458 59.369 58.000 -0.148 0.000 1.239 242 F CB -0.008 38.928 39.000 -0.107 0.000 0.991 242 F HN -0.086 nan 8.300 nan 0.000 0.474 243 L N -0.741 120.479 121.223 -0.006 0.000 2.362 243 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 243 L C 2.062 178.661 176.870 -0.452 0.000 1.134 243 L CA 0.823 55.547 54.840 -0.194 0.000 0.807 243 L CB -0.674 41.284 42.059 -0.167 0.000 0.927 243 L HN 0.060 nan 8.230 nan 0.000 0.447 244 S N -0.996 114.391 115.700 -0.521 0.000 2.527 244 S HA -0.037 4.433 4.470 -0.000 0.000 0.222 244 S C 1.733 176.207 174.600 -0.210 0.000 0.985 244 S CA 0.952 58.913 58.200 -0.399 0.000 0.921 244 S CB 0.135 63.154 63.200 -0.302 0.000 0.772 244 S HN 0.599 nan 8.310 nan 0.000 0.529 245 S N -0.494 115.055 115.700 -0.253 0.000 2.787 245 S HA 0.436 4.905 4.470 -0.000 0.000 0.255 245 S C 0.079 174.521 174.600 -0.264 0.000 1.051 245 S CA -0.510 57.556 58.200 -0.223 0.000 1.124 245 S CB 0.268 63.330 63.200 -0.229 0.000 1.104 245 S HN 0.087 nan 8.310 nan 0.000 0.623 246 M N 2.114 121.522 119.600 -0.319 0.000 2.326 246 M HA 0.474 4.954 4.480 -0.000 0.000 0.292 246 M C -1.093 175.139 176.300 -0.113 0.000 1.081 246 M CA -0.197 54.926 55.300 -0.295 0.000 0.919 246 M CB 1.921 34.150 32.600 -0.617 0.000 1.634 246 M HN 0.013 nan 8.290 nan 0.000 0.451 247 S N 2.193 117.868 115.700 -0.043 0.000 2.481 247 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 247 S C -0.009 174.628 174.600 0.062 0.000 1.247 247 S CA -0.618 57.596 58.200 0.022 0.000 1.053 247 S CB 0.457 63.667 63.200 0.017 0.000 0.925 247 S HN 0.449 nan 8.310 nan 0.000 0.491 248 V N 4.877 124.849 119.914 0.097 0.000 2.459 248 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 248 V C -0.132 176.008 176.094 0.077 0.000 1.029 248 V CA -0.934 61.431 62.300 0.110 0.000 0.874 248 V CB 1.459 33.371 31.823 0.148 0.000 0.985 248 V HN 0.597 nan 8.190 nan 0.000 0.438 249 L N 4.272 125.533 121.223 0.062 0.000 2.439 249 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 249 L C 1.896 178.796 176.870 0.049 0.000 1.153 249 L CA 0.244 55.114 54.840 0.049 0.000 0.808 249 L CB 0.360 42.444 42.059 0.042 0.000 1.126 249 L HN 0.801 nan 8.230 nan 0.000 0.460 250 R N 0.890 121.414 120.500 0.040 0.000 2.105 250 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 250 R C 1.345 177.668 176.300 0.038 0.000 1.135 250 R CA 1.781 57.902 56.100 0.035 0.000 0.967 250 R CB -0.687 29.626 30.300 0.022 0.000 0.861 250 R HN 0.775 nan 8.270 nan 0.000 0.442 251 G N 0.209 109.036 108.800 0.046 0.000 2.712 251 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.212 251 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.212 251 G C 1.029 176.017 174.900 0.147 0.000 1.142 251 G CA -0.124 45.017 45.100 0.068 0.000 0.789 251 G HN 0.117 nan 8.290 nan 0.000 0.535 252 K N 0.063 120.523 120.400 0.100 0.000 2.393 252 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 252 K C 1.998 178.585 176.600 -0.021 0.000 1.026 252 K CA -0.257 56.063 56.287 0.055 0.000 1.064 252 K CB 0.029 32.547 32.500 0.029 0.000 0.833 252 K HN 0.333 nan 8.250 nan 0.000 0.521 253 L N 1.474 122.711 121.223 0.022 0.000 2.131 253 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 253 L C 2.064 178.916 176.870 -0.031 0.000 1.092 253 L CA 1.854 56.696 54.840 0.003 0.000 0.759 253 L CB -0.239 41.841 42.059 0.036 0.000 0.903 253 L HN 0.201 nan 8.230 nan 0.000 0.435 254 Q N -1.456 118.336 119.800 -0.013 0.000 2.389 254 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 254 Q C 1.987 177.919 176.000 -0.114 0.000 0.944 254 Q CA 0.749 56.539 55.803 -0.021 0.000 0.908 254 Q CB 0.106 28.852 28.738 0.013 0.000 1.002 254 Q HN 0.528 nan 8.270 nan 0.000 0.493 255 L N -0.635 120.346 121.223 -0.403 0.000 2.127 255 L HA -0.046 4.294 4.340 -0.000 0.000 0.203 255 L C 1.965 178.607 176.870 -0.381 0.000 1.080 255 L CA 1.099 55.511 54.840 -0.714 0.000 0.768 255 L CB -0.412 40.990 42.059 -1.095 0.000 0.924 255 L HN -0.034 nan 8.230 nan 0.000 0.444 256 V N 0.229 119.947 119.914 -0.327 0.000 2.332 256 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 256 V C 2.522 178.467 176.094 -0.248 0.000 1.055 256 V CA 1.937 64.001 62.300 -0.392 0.000 1.038 256 V CB -1.335 30.241 31.823 -0.412 0.000 0.651 256 V HN 0.638 nan 8.190 nan 0.000 0.450 257 G N -1.120 107.619 108.800 -0.101 0.000 2.394 257 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 257 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 257 G C 1.681 176.618 174.900 0.062 0.000 1.165 257 G CA 1.294 46.409 45.100 0.025 0.000 0.784 257 G HN 0.463 nan 8.290 nan 0.000 0.535 258 T N 1.738 116.348 114.554 0.095 0.000 2.746 258 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 258 T C 2.789 177.403 174.700 -0.145 0.000 1.039 258 T CA 1.475 63.647 62.100 0.118 0.000 1.142 258 T CB -0.310 68.683 68.868 0.209 0.000 0.866 258 T HN 0.357 nan 8.240 nan 0.000 0.444 259 A N 1.335 124.048 122.820 -0.178 0.000 1.930 259 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 259 A C 2.632 180.096 177.584 -0.200 0.000 1.175 259 A CA 1.721 53.621 52.037 -0.228 0.000 0.627 259 A CB -1.026 17.834 19.000 -0.233 0.000 0.815 259 A HN 0.502 nan 8.150 nan 0.000 0.443 260 A N -1.040 121.699 122.820 -0.135 0.000 1.877 260 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 260 A C 2.169 179.729 177.584 -0.039 0.000 1.186 260 A CA 2.199 54.230 52.037 -0.012 0.000 0.620 260 A CB -0.484 18.510 19.000 -0.011 0.000 0.822 260 A HN 0.481 nan 8.150 nan 0.000 0.443 261 M N -0.873 118.658 119.600 -0.116 0.000 2.175 261 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 261 M C 1.850 177.931 176.300 -0.364 0.000 1.063 261 M CA 1.273 56.492 55.300 -0.134 0.000 1.119 261 M CB -0.584 32.015 32.600 -0.002 0.000 1.377 261 M HN 0.390 nan 8.290 nan 0.000 0.415 262 L N -0.495 120.273 121.223 -0.759 0.000 2.017 262 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 262 L C 2.011 178.710 176.870 -0.286 0.000 1.073 262 L CA 1.925 56.211 54.840 -0.924 0.000 0.745 262 L CB -0.745 40.808 42.059 -0.843 0.000 0.894 262 L HN 0.377 nan 8.230 nan 0.000 0.432 263 L N -1.034 120.111 121.223 -0.130 0.000 2.095 263 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 263 L C 2.642 179.625 176.870 0.188 0.000 1.080 263 L CA 1.004 55.863 54.840 0.032 0.000 0.759 263 L CB -0.709 41.363 42.059 0.022 0.000 0.914 263 L HN 0.350 nan 8.230 nan 0.000 0.439 264 A N -0.451 122.486 122.820 0.195 0.000 1.892 264 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 264 A C 2.466 180.136 177.584 0.144 0.000 1.188 264 A CA 2.303 54.410 52.037 0.118 0.000 0.631 264 A CB -0.767 18.155 19.000 -0.130 0.000 0.822 264 A HN 0.415 nan 8.150 nan 0.000 0.447 265 S N -0.153 115.605 115.700 0.097 0.000 2.365 265 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 265 S C 1.953 176.633 174.600 0.132 0.000 1.039 265 S CA 1.802 60.080 58.200 0.131 0.000 1.033 265 S CB -0.299 63.017 63.200 0.193 0.000 0.887 265 S HN 0.650 nan 8.310 nan 0.000 0.447 266 K N -0.064 120.413 120.400 0.128 0.000 2.057 266 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 266 K C 1.904 178.600 176.600 0.160 0.000 1.049 266 K CA 1.264 57.627 56.287 0.126 0.000 0.931 266 K CB -0.287 32.279 32.500 0.108 0.000 0.714 266 K HN 0.339 nan 8.250 nan 0.000 0.440 267 F N 1.780 121.767 119.950 0.061 0.000 2.163 267 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 267 F C 2.210 178.030 175.800 0.033 0.000 1.094 267 F CA 1.598 59.635 58.000 0.061 0.000 1.290 267 F CB 0.194 39.264 39.000 0.117 0.000 1.017 267 F HN -0.057 nan 8.300 nan 0.000 0.483 268 E N -0.209 120.079 120.200 0.146 0.000 2.413 268 E HA 0.057 4.407 4.350 -0.000 0.000 0.203 268 E C 0.207 176.796 176.600 -0.018 0.000 0.957 268 E CA 0.054 56.472 56.400 0.030 0.000 0.950 268 E CB -0.014 29.794 29.700 0.181 0.000 0.957 268 E HN 0.198 nan 8.360 nan 0.000 0.497 269 E N 0.486 120.691 120.200 0.009 0.000 2.343 269 E HA 0.112 4.462 4.350 -0.000 0.000 0.269 269 E C 1.164 177.699 176.600 -0.109 0.000 1.047 269 E CA -0.132 56.259 56.400 -0.014 0.000 0.874 269 E CB 1.231 30.959 29.700 0.047 0.000 1.033 269 E HN 0.205 nan 8.360 nan 0.000 0.409 270 I N 0.944 121.405 120.570 -0.181 0.000 2.202 270 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 270 I C 0.222 175.861 176.117 -0.797 0.000 1.091 270 I CA 1.346 62.380 61.300 -0.442 0.000 1.368 270 I CB -0.026 37.717 38.000 -0.429 0.000 1.058 270 I HN 0.342 nan 8.210 nan 0.000 0.410 271 Y N 1.273 121.589 120.300 0.027 0.000 2.346 271 Y HA 0.448 4.998 4.550 -0.000 0.000 0.332 271 Y C -2.358 173.574 175.900 0.053 0.000 0.985 271 Y CA -3.339 54.783 58.100 0.036 0.000 1.112 271 Y CB 0.678 39.156 38.460 0.029 0.000 1.170 271 Y HN -0.102 nan 8.280 nan 0.000 0.447 272 P HA 0.449 nan 4.420 nan 0.000 0.285 272 P C -2.745 174.653 177.300 0.164 0.000 1.269 272 P CA -1.940 61.268 63.100 0.180 0.000 0.844 272 P CB 1.319 33.126 31.700 0.178 0.000 1.094 273 P HA 0.183 nan 4.420 nan 0.000 0.272 273 P C -0.201 177.154 177.300 0.092 0.000 1.240 273 P CA -0.148 62.927 63.100 -0.041 0.000 0.791 273 P CB 0.439 31.819 31.700 -0.534 0.000 0.978 274 E N -0.161 120.053 120.200 0.022 0.000 2.349 274 E HA 0.075 4.425 4.350 -0.000 0.000 0.262 274 E C 1.073 177.776 176.600 0.172 0.000 1.088 274 E CA -0.679 55.779 56.400 0.096 0.000 0.899 274 E CB 0.507 30.238 29.700 0.052 0.000 1.044 274 E HN 0.050 nan 8.360 nan 0.000 0.420 275 V N 1.464 121.495 119.914 0.195 0.000 2.282 275 V HA -0.341 3.778 4.120 -0.000 0.000 0.249 275 V C 2.240 178.462 176.094 0.213 0.000 1.057 275 V CA 2.453 64.898 62.300 0.242 0.000 1.032 275 V CB -1.072 30.839 31.823 0.147 0.000 0.645 275 V HN 0.872 nan 8.190 nan 0.000 0.447 276 A N -0.230 122.671 122.820 0.135 0.000 1.986 276 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 276 A C 2.200 179.861 177.584 0.128 0.000 1.171 276 A CA 1.956 54.067 52.037 0.122 0.000 0.640 276 A CB -0.412 18.639 19.000 0.084 0.000 0.811 276 A HN 0.618 nan 8.150 nan 0.000 0.451 277 E N -1.063 119.161 120.200 0.039 0.000 2.107 277 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 277 E C 1.627 178.166 176.600 -0.101 0.000 0.982 277 E CA 0.834 57.195 56.400 -0.066 0.000 0.809 277 E CB -0.379 29.088 29.700 -0.389 0.000 0.756 277 E HN 0.733 nan 8.360 nan 0.000 0.459 278 F N 0.863 120.821 119.950 0.013 0.000 2.259 278 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 278 F C 2.398 178.303 175.800 0.175 0.000 1.088 278 F CA 0.430 58.463 58.000 0.055 0.000 1.358 278 F CB -0.582 38.428 39.000 0.017 0.000 1.040 278 F HN -0.183 nan 8.300 nan 0.000 0.505 279 V N -0.291 119.819 119.914 0.327 0.000 2.219 279 V HA -0.397 3.723 4.120 -0.000 0.000 0.248 279 V C 2.105 178.357 176.094 0.262 0.000 1.053 279 V CA 2.342 64.804 62.300 0.270 0.000 1.009 279 V CB -1.258 30.693 31.823 0.213 0.000 0.636 279 V HN 0.384 nan 8.190 nan 0.000 0.445 280 Y N 0.115 120.499 120.300 0.140 0.000 2.181 280 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 280 Y C 2.179 178.188 175.900 0.181 0.000 1.179 280 Y CA 1.994 60.173 58.100 0.132 0.000 1.179 280 Y CB -0.171 38.358 38.460 0.115 0.000 0.973 280 Y HN 0.239 nan 8.280 nan 0.000 0.519 281 I N 0.120 120.904 120.570 0.357 0.000 2.830 281 I HA -0.154 4.016 4.170 -0.000 0.000 0.263 281 I C 2.111 178.500 176.117 0.453 0.000 1.230 281 I CA 1.763 63.302 61.300 0.398 0.000 1.480 281 I CB -0.497 37.752 38.000 0.415 0.000 1.095 281 I HN 0.432 nan 8.210 nan 0.000 0.455 282 T N -4.002 110.745 114.554 0.322 0.000 3.144 282 T HA 0.134 4.484 4.350 -0.000 0.000 0.249 282 T C 0.609 175.297 174.700 -0.019 0.000 1.089 282 T CA 0.320 62.518 62.100 0.163 0.000 0.989 282 T CB -0.559 68.422 68.868 0.189 0.000 0.992 282 T HN 0.326 nan 8.240 nan 0.000 0.540 283 D N 1.723 122.081 120.400 -0.070 0.000 2.800 283 D HA -0.122 4.518 4.640 -0.000 0.000 0.232 283 D C -0.385 175.844 176.300 -0.119 0.000 1.137 283 D CA 1.031 54.938 54.000 -0.154 0.000 0.718 283 D CB -1.839 38.882 40.800 -0.132 0.000 1.084 283 D HN 0.611 nan 8.370 nan 0.000 0.432 284 D N -3.170 117.190 120.400 -0.067 0.000 2.837 284 D HA -0.220 4.420 4.640 -0.000 0.000 0.230 284 D C 1.149 177.377 176.300 -0.121 0.000 1.152 284 D CA 1.430 55.403 54.000 -0.045 0.000 0.736 284 D CB -1.509 39.274 40.800 -0.027 0.000 1.084 284 D HN 0.440 nan 8.370 nan 0.000 0.429 285 T N -1.553 112.865 114.554 -0.225 0.000 2.684 285 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 285 T C 0.706 175.046 174.700 -0.599 0.000 1.036 285 T CA 1.370 63.166 62.100 -0.507 0.000 1.148 285 T CB -0.087 68.266 68.868 -0.858 0.000 0.863 285 T HN 0.378 nan 8.240 nan 0.000 0.436 286 Y N 0.528 120.833 120.300 0.007 0.000 2.562 286 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 286 Y C 0.672 176.592 175.900 0.034 0.000 1.025 286 Y CA -1.707 56.403 58.100 0.016 0.000 1.082 286 Y CB 0.934 39.404 38.460 0.016 0.000 1.264 286 Y HN -0.081 nan 8.280 nan 0.000 0.478 287 T N -2.527 112.138 114.554 0.185 0.000 2.902 287 T HA 0.272 4.622 4.350 -0.000 0.000 0.280 287 T C 1.055 175.827 174.700 0.121 0.000 0.992 287 T CA -0.814 61.359 62.100 0.122 0.000 1.015 287 T CB 1.549 70.467 68.868 0.084 0.000 1.044 287 T HN 0.664 nan 8.240 nan 0.000 0.520 288 K N 0.736 121.195 120.400 0.099 0.000 2.034 288 K HA -0.154 4.165 4.320 -0.000 0.000 0.214 288 K C 2.289 178.929 176.600 0.066 0.000 1.051 288 K CA 1.712 58.051 56.287 0.087 0.000 0.931 288 K CB -0.280 32.264 32.500 0.073 0.000 0.715 288 K HN 0.556 nan 8.250 nan 0.000 0.446 289 K N 0.339 120.772 120.400 0.055 0.000 2.044 289 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 289 K C 2.246 178.865 176.600 0.032 0.000 1.049 289 K CA 2.094 58.403 56.287 0.037 0.000 0.927 289 K CB -0.146 32.373 32.500 0.032 0.000 0.713 289 K HN 0.430 nan 8.250 nan 0.000 0.443 290 Q N 0.047 119.876 119.800 0.049 0.000 2.167 290 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 290 Q C 2.132 178.124 176.000 -0.013 0.000 0.970 290 Q CA 0.971 56.791 55.803 0.029 0.000 0.855 290 Q CB 0.024 28.808 28.738 0.077 0.000 0.911 290 Q HN 0.074 nan 8.270 nan 0.000 0.438 291 V N 0.685 120.607 119.914 0.013 0.000 2.307 291 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 291 V C 2.035 178.114 176.094 -0.026 0.000 1.045 291 V CA 1.205 63.494 62.300 -0.019 0.000 1.024 291 V CB -0.367 31.479 31.823 0.038 0.000 0.651 291 V HN 0.269 nan 8.190 nan 0.000 0.449 292 L N -0.200 121.027 121.223 0.006 0.000 2.083 292 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 292 L C 2.529 179.409 176.870 0.017 0.000 1.083 292 L CA 1.766 56.614 54.840 0.014 0.000 0.752 292 L CB -1.048 41.027 42.059 0.027 0.000 0.899 292 L HN 0.250 nan 8.230 nan 0.000 0.433 293 R N -1.822 118.679 120.500 0.001 0.000 2.119 293 R HA -0.089 4.251 4.340 -0.000 0.000 0.222 293 R C 2.093 178.399 176.300 0.009 0.000 1.088 293 R CA 0.959 57.061 56.100 0.004 0.000 0.984 293 R CB -0.328 29.965 30.300 -0.012 0.000 0.884 293 R HN 0.251 nan 8.270 nan 0.000 0.447 294 M N 1.444 121.016 119.600 -0.047 0.000 2.132 294 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 294 M C 2.019 178.254 176.300 -0.108 0.000 1.065 294 M CA 1.623 56.859 55.300 -0.107 0.000 1.122 294 M CB -0.389 32.090 32.600 -0.202 0.000 1.365 294 M HN 0.061 nan 8.290 nan 0.000 0.411 295 E N -1.272 118.874 120.200 -0.091 0.000 2.070 295 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 295 E C 2.163 178.721 176.600 -0.070 0.000 1.004 295 E CA 1.649 57.992 56.400 -0.095 0.000 0.805 295 E CB -0.471 29.187 29.700 -0.069 0.000 0.744 295 E HN 0.676 nan 8.360 nan 0.000 0.451 296 H N 0.153 119.170 119.070 -0.088 0.000 2.357 296 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 296 H C 2.322 177.600 175.328 -0.083 0.000 1.082 296 H CA 1.446 57.448 56.048 -0.076 0.000 1.342 296 H CB 0.032 29.779 29.762 -0.026 0.000 1.389 296 H HN 0.261 nan 8.280 nan 0.000 0.511 297 L N 0.821 122.103 121.223 0.097 0.000 2.083 297 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 297 L C 2.468 179.394 176.870 0.094 0.000 1.083 297 L CA 1.140 56.043 54.840 0.105 0.000 0.752 297 L CB -0.834 41.316 42.059 0.152 0.000 0.899 297 L HN 0.040 nan 8.230 nan 0.000 0.433 298 V N -0.581 119.348 119.914 0.026 0.000 2.343 298 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 298 V C 2.595 178.580 176.094 -0.182 0.000 1.051 298 V CA 1.868 64.179 62.300 0.019 0.000 1.036 298 V CB -0.580 31.136 31.823 -0.178 0.000 0.654 298 V HN 0.420 nan 8.190 nan 0.000 0.451 299 L N 0.099 121.088 121.223 -0.390 0.000 2.012 299 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 299 L C 2.655 179.107 176.870 -0.696 0.000 1.073 299 L CA 2.406 56.785 54.840 -0.769 0.000 0.748 299 L CB -0.548 40.824 42.059 -1.146 0.000 0.891 299 L HN 0.378 nan 8.230 nan 0.000 0.431 300 K N -0.199 119.932 120.400 -0.448 0.000 2.057 300 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 300 K C 1.849 178.352 176.600 -0.161 0.000 1.049 300 K CA 1.719 57.865 56.287 -0.235 0.000 0.931 300 K CB -0.123 32.314 32.500 -0.104 0.000 0.714 300 K HN 0.089 nan 8.250 nan 0.000 0.440 301 V N 1.633 121.463 119.914 -0.139 0.000 2.427 301 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 301 V C 2.174 178.175 176.094 -0.154 0.000 1.051 301 V CA 1.462 63.667 62.300 -0.159 0.000 1.048 301 V CB -0.351 31.323 31.823 -0.248 0.000 0.666 301 V HN 0.346 nan 8.190 nan 0.000 0.456 302 L N 0.504 121.623 121.223 -0.173 0.000 2.599 302 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 302 L C 1.136 177.904 176.870 -0.169 0.000 1.141 302 L CA 0.818 55.545 54.840 -0.189 0.000 0.877 302 L CB -1.026 40.865 42.059 -0.279 0.000 1.009 302 L HN 0.638 nan 8.230 nan 0.000 0.447 303 T N -2.910 111.549 114.554 -0.157 0.000 3.970 303 T HA -0.287 4.063 4.350 -0.000 0.000 0.361 303 T C 0.411 175.162 174.700 0.085 0.000 0.758 303 T CA 0.501 62.588 62.100 -0.022 0.000 1.940 303 T CB -2.855 66.015 68.868 0.004 0.000 1.821 303 T HN 0.318 nan 8.240 nan 0.000 0.818 304 F N -0.972 118.896 119.950 -0.137 0.000 3.100 304 F HA -0.192 4.335 4.527 -0.000 0.000 0.283 304 F C 0.678 176.393 175.800 -0.141 0.000 0.841 304 F CA 1.228 59.144 58.000 -0.140 0.000 1.026 304 F CB -1.330 37.613 39.000 -0.095 0.000 1.209 304 F HN 0.471 nan 8.300 nan 0.000 0.487 305 D N 1.612 121.978 120.400 -0.058 0.000 2.494 305 D HA 0.354 4.994 4.640 -0.000 0.000 0.217 305 D C 1.097 177.282 176.300 -0.192 0.000 1.153 305 D CA -0.072 53.883 54.000 -0.074 0.000 0.954 305 D CB 0.381 41.150 40.800 -0.053 0.000 1.034 305 D HN 0.312 nan 8.370 nan 0.000 0.518 306 L N 0.293 121.362 121.223 -0.256 0.000 2.616 306 L HA 0.240 4.580 4.340 -0.000 0.000 0.229 306 L C 1.241 177.807 176.870 -0.508 0.000 1.110 306 L CA -0.005 54.563 54.840 -0.453 0.000 0.884 306 L CB 0.374 42.068 42.059 -0.609 0.000 1.115 306 L HN 0.148 nan 8.230 nan 0.000 0.481 307 A N 1.382 124.028 122.820 -0.291 0.000 3.078 307 A HA 0.653 4.972 4.320 -0.000 0.000 0.279 307 A C 0.437 177.998 177.584 -0.037 0.000 1.594 307 A CA -0.195 51.761 52.037 -0.135 0.000 1.301 307 A CB -0.501 18.630 19.000 0.219 0.000 1.162 307 A HN 0.188 nan 8.150 nan 0.000 0.585 308 A N 3.363 126.149 122.820 -0.058 0.000 2.292 308 A HA 0.751 5.071 4.320 -0.000 0.000 0.319 308 A C -2.574 175.014 177.584 0.007 0.000 1.206 308 A CA -1.843 50.190 52.037 -0.007 0.000 0.835 308 A CB 0.400 19.424 19.000 0.041 0.000 1.164 308 A HN 0.488 nan 8.150 nan 0.000 0.505 309 P HA 0.229 nan 4.420 nan 0.000 0.268 309 P C 0.049 177.404 177.300 0.091 0.000 1.205 309 P CA 0.375 63.493 63.100 0.029 0.000 0.771 309 P CB 0.938 32.684 31.700 0.078 0.000 0.858 310 T N -1.677 112.924 114.554 0.078 0.000 2.858 310 T HA 0.336 4.685 4.350 -0.000 0.000 0.285 310 T C 1.027 175.783 174.700 0.093 0.000 1.052 310 T CA -0.698 61.452 62.100 0.084 0.000 1.009 310 T CB 0.613 69.485 68.868 0.007 0.000 1.241 310 T HN -0.014 nan 8.240 nan 0.000 0.542 311 V N 1.197 121.124 119.914 0.022 0.000 2.323 311 V HA -0.077 4.043 4.120 -0.000 0.000 0.244 311 V C 2.824 178.828 176.094 -0.151 0.000 1.041 311 V CA 2.217 64.519 62.300 0.003 0.000 1.025 311 V CB -1.291 30.563 31.823 0.052 0.000 0.656 311 V HN 1.009 nan 8.190 nan 0.000 0.451 312 N N 0.149 118.574 118.700 -0.460 0.000 2.111 312 N HA -0.295 4.445 4.740 -0.000 0.000 0.197 312 N C 1.867 177.198 175.510 -0.298 0.000 1.011 312 N CA 2.212 55.000 53.050 -0.437 0.000 0.880 312 N CB -0.146 37.949 38.487 -0.654 0.000 1.031 312 N HN 0.585 nan 8.380 nan 0.000 0.444 313 Q N -1.651 118.001 119.800 -0.246 0.000 2.083 313 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 313 Q C 1.710 177.472 176.000 -0.397 0.000 0.969 313 Q CA 1.190 56.827 55.803 -0.277 0.000 0.838 313 Q CB -0.111 28.458 28.738 -0.282 0.000 0.900 313 Q HN 0.443 nan 8.270 nan 0.000 0.436 314 F N 0.542 120.276 119.950 -0.360 0.000 2.186 314 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 314 F C 1.976 177.267 175.800 -0.849 0.000 1.090 314 F CA 0.889 58.528 58.000 -0.601 0.000 1.307 314 F CB -0.131 38.516 39.000 -0.589 0.000 1.019 314 F HN 0.035 nan 8.300 nan 0.000 0.489 315 L N -0.720 120.238 121.223 -0.441 0.000 1.955 315 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 315 L C 2.476 178.859 176.870 -0.812 0.000 1.072 315 L CA 1.903 56.400 54.840 -0.571 0.000 0.755 315 L CB -1.237 40.497 42.059 -0.542 0.000 0.888 315 L HN 0.081 nan 8.230 nan 0.000 0.432 316 T N -0.812 113.350 114.554 -0.654 0.000 2.684 316 T HA -0.299 4.051 4.350 -0.000 0.000 0.267 316 T C 1.882 176.474 174.700 -0.180 0.000 1.032 316 T CA 1.573 63.447 62.100 -0.377 0.000 1.155 316 T CB -0.198 68.548 68.868 -0.202 0.000 0.857 316 T HN 0.328 nan 8.240 nan 0.000 0.457 317 Q N -0.386 119.286 119.800 -0.214 0.000 1.990 317 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 317 Q C 2.304 178.307 176.000 0.005 0.000 0.980 317 Q CA 1.410 57.174 55.803 -0.064 0.000 0.832 317 Q CB -0.553 28.122 28.738 -0.106 0.000 0.897 317 Q HN 0.581 nan 8.270 nan 0.000 0.427 318 Y N 0.273 120.468 120.300 -0.174 0.000 2.114 318 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 318 Y C 2.286 178.012 175.900 -0.290 0.000 1.165 318 Y CA 0.392 58.292 58.100 -0.333 0.000 1.148 318 Y CB -1.121 37.081 38.460 -0.429 0.000 0.972 318 Y HN 0.074 nan 8.280 nan 0.000 0.504 319 F N -0.145 119.666 119.950 -0.231 0.000 2.176 319 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 319 F C 2.054 177.878 175.800 0.039 0.000 1.071 319 F CA 0.727 58.677 58.000 -0.083 0.000 1.289 319 F CB -1.517 37.502 39.000 0.032 0.000 1.028 319 F HN 0.056 nan 8.300 nan 0.000 0.494 320 L N -0.648 120.732 121.223 0.262 0.000 2.784 320 L HA -0.163 4.177 4.340 -0.000 0.000 0.247 320 L C 0.705 177.714 176.870 0.231 0.000 1.162 320 L CA 0.930 55.886 54.840 0.195 0.000 0.881 320 L CB -0.897 41.230 42.059 0.113 0.000 1.032 320 L HN 0.332 nan 8.230 nan 0.000 0.446 321 H N -1.281 117.802 119.070 0.021 0.000 2.904 321 H HA 0.203 4.759 4.556 -0.000 0.000 0.242 321 H C -0.061 175.310 175.328 0.072 0.000 1.193 321 H CA -0.175 55.869 56.048 -0.007 0.000 0.946 321 H CB 1.090 30.807 29.762 -0.076 0.000 2.135 321 H HN 0.313 nan 8.280 nan 0.000 0.652 322 Q N 2.456 122.385 119.800 0.214 0.000 2.271 322 Q HA 0.148 4.488 4.340 -0.000 0.000 0.258 322 Q C -0.662 175.386 176.000 0.080 0.000 0.936 322 Q CA -0.732 55.203 55.803 0.220 0.000 0.909 322 Q CB 1.345 30.234 28.738 0.251 0.000 1.253 322 Q HN 0.318 nan 8.270 nan 0.000 0.440 323 Q N 4.963 124.789 119.800 0.044 0.000 2.275 323 Q HA 0.458 4.798 4.340 -0.000 0.000 0.266 323 Q C -2.700 173.290 176.000 -0.016 0.000 1.002 323 Q CA -1.793 54.011 55.803 0.001 0.000 0.761 323 Q CB 1.503 30.233 28.738 -0.013 0.000 1.255 323 Q HN 0.501 nan 8.270 nan 0.000 0.446 324 P HA 0.377 nan 4.420 nan 0.000 0.286 324 P C -0.467 176.821 177.300 -0.020 0.000 1.293 324 P CA -0.406 62.681 63.100 -0.021 0.000 0.770 324 P CB 0.394 32.078 31.700 -0.028 0.000 1.206 325 A N 0.675 123.482 122.820 -0.022 0.000 2.366 325 A HA 0.357 4.677 4.320 -0.000 0.000 0.249 325 A C 0.322 177.874 177.584 -0.054 0.000 1.084 325 A CA -0.071 51.945 52.037 -0.035 0.000 0.794 325 A CB -0.422 18.563 19.000 -0.025 0.000 1.034 325 A HN 0.674 nan 8.150 nan 0.000 0.491 326 N N 0.412 119.062 118.700 -0.083 0.000 2.812 326 N HA 0.092 4.832 4.740 -0.000 0.000 0.262 326 N C 0.097 175.543 175.510 -0.107 0.000 1.241 326 N CA -0.441 52.554 53.050 -0.091 0.000 0.854 326 N CB 0.735 39.173 38.487 -0.082 0.000 1.506 326 N HN 0.460 nan 8.380 nan 0.000 0.576 327 C N 2.201 121.428 119.300 -0.122 0.000 2.425 327 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 327 C C 2.446 177.410 174.990 -0.043 0.000 1.280 327 C CA 0.632 59.589 59.018 -0.102 0.000 1.744 327 C CB -0.432 27.126 27.740 -0.302 0.000 1.989 327 C HN 0.685 nan 8.230 nan 0.000 0.491 328 K N 0.642 120.971 120.400 -0.119 0.000 2.097 328 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 328 K C 1.831 178.474 176.600 0.071 0.000 1.050 328 K CA 1.030 57.321 56.287 0.008 0.000 0.938 328 K CB -0.124 32.355 32.500 -0.035 0.000 0.718 328 K HN 0.330 nan 8.250 nan 0.000 0.442 329 V N 0.759 120.680 119.914 0.011 0.000 2.379 329 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 329 V C 1.877 178.028 176.094 0.096 0.000 1.044 329 V CA 1.724 64.037 62.300 0.022 0.000 1.036 329 V CB -0.332 31.456 31.823 -0.058 0.000 0.664 329 V HN 0.334 nan 8.190 nan 0.000 0.453 330 E N 0.170 120.365 120.200 -0.007 0.000 2.038 330 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 330 E C 2.471 179.313 176.600 0.403 0.000 1.000 330 E CA 1.816 58.209 56.400 -0.012 0.000 0.803 330 E CB -0.237 29.367 29.700 -0.160 0.000 0.750 330 E HN 0.467 nan 8.360 nan 0.000 0.448 331 S N 0.503 116.427 115.700 0.373 0.000 2.356 331 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 331 S C 1.897 176.736 174.600 0.398 0.000 1.032 331 S CA 0.764 59.257 58.200 0.488 0.000 1.005 331 S CB -0.231 63.304 63.200 0.558 0.000 0.867 331 S HN 0.143 nan 8.310 nan 0.000 0.449 332 L N 1.546 122.934 121.223 0.275 0.000 2.083 332 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 332 L C 2.325 179.302 176.870 0.179 0.000 1.083 332 L CA 1.660 56.609 54.840 0.182 0.000 0.752 332 L CB -0.738 41.392 42.059 0.119 0.000 0.899 332 L HN 0.272 nan 8.230 nan 0.000 0.433 333 A N -1.061 121.921 122.820 0.270 0.000 1.933 333 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 333 A C 2.260 179.978 177.584 0.222 0.000 1.175 333 A CA 1.877 54.098 52.037 0.307 0.000 0.628 333 A CB -0.471 18.898 19.000 0.614 0.000 0.814 333 A HN 0.448 nan 8.150 nan 0.000 0.444 334 M N -1.813 117.954 119.600 0.278 0.000 2.117 334 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 334 M C 2.215 178.496 176.300 -0.032 0.000 1.065 334 M CA 1.574 56.995 55.300 0.201 0.000 1.114 334 M CB -0.792 32.036 32.600 0.379 0.000 1.361 334 M HN 0.609 nan 8.290 nan 0.000 0.408 335 F N 1.142 120.858 119.950 -0.391 0.000 2.186 335 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 335 F C 1.904 177.402 175.800 -0.504 0.000 1.090 335 F CA 1.268 58.688 58.000 -0.966 0.000 1.307 335 F CB -0.320 38.081 39.000 -0.999 0.000 1.019 335 F HN -0.041 nan 8.300 nan 0.000 0.489 336 L N 0.087 121.099 121.223 -0.352 0.000 2.056 336 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 336 L C 2.778 179.407 176.870 -0.401 0.000 1.078 336 L CA 1.387 55.971 54.840 -0.426 0.000 0.749 336 L CB -1.348 40.559 42.059 -0.254 0.000 0.901 336 L HN 0.316 nan 8.230 nan 0.000 0.433 337 G N -1.070 107.586 108.800 -0.241 0.000 2.471 337 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 337 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 337 G C 1.427 176.220 174.900 -0.179 0.000 1.125 337 G CA 0.231 45.232 45.100 -0.166 0.000 0.775 337 G HN 0.368 nan 8.290 nan 0.000 0.548 338 E N 0.038 120.084 120.200 -0.258 0.000 2.107 338 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 338 E C 2.519 178.897 176.600 -0.371 0.000 0.982 338 E CA 0.168 56.396 56.400 -0.287 0.000 0.809 338 E CB -0.128 29.418 29.700 -0.257 0.000 0.756 338 E HN 0.397 nan 8.360 nan 0.000 0.459 339 L N 1.008 121.920 121.223 -0.518 0.000 2.079 339 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 339 L C 2.726 179.364 176.870 -0.386 0.000 1.081 339 L CA 1.210 55.781 54.840 -0.448 0.000 0.752 339 L CB -0.502 41.266 42.059 -0.484 0.000 0.896 339 L HN 0.144 nan 8.230 nan 0.000 0.433 340 S N 0.020 115.416 115.700 -0.508 0.000 2.423 340 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 340 S C 1.966 176.361 174.600 -0.342 0.000 1.014 340 S CA 0.725 58.460 58.200 -0.775 0.000 0.965 340 S CB -0.184 62.570 63.200 -0.744 0.000 0.785 340 S HN 0.379 nan 8.310 nan 0.000 0.495 341 L N 0.792 121.865 121.223 -0.250 0.000 2.191 341 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 341 L C 2.296 179.130 176.870 -0.060 0.000 1.103 341 L CA 0.804 55.550 54.840 -0.157 0.000 0.769 341 L CB -0.434 41.486 42.059 -0.233 0.000 0.908 341 L HN 0.394 nan 8.230 nan 0.000 0.438 342 I N -0.589 119.944 120.570 -0.062 0.000 2.333 342 I HA -0.118 4.052 4.170 -0.000 0.000 0.246 342 I C 0.380 176.530 176.117 0.056 0.000 1.106 342 I CA 1.138 62.435 61.300 -0.005 0.000 1.411 342 I CB -0.477 37.495 38.000 -0.046 0.000 1.082 342 I HN 0.185 nan 8.210 nan 0.000 0.420 343 D N 1.578 122.047 120.400 0.114 0.000 2.485 343 D HA 0.340 4.980 4.640 -0.000 0.000 0.229 343 D C 1.139 177.526 176.300 0.144 0.000 1.101 343 D CA -0.002 54.077 54.000 0.131 0.000 0.906 343 D CB 1.814 42.681 40.800 0.111 0.000 1.019 343 D HN 0.020 nan 8.370 nan 0.000 0.516 344 A N 2.220 125.078 122.820 0.063 0.000 1.933 344 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 344 A C 1.029 178.585 177.584 -0.047 0.000 1.175 344 A CA 1.087 53.143 52.037 0.031 0.000 0.628 344 A CB 0.034 19.023 19.000 -0.018 0.000 0.814 344 A HN 0.364 nan 8.150 nan 0.000 0.444 345 D N -1.192 119.153 120.400 -0.091 0.000 2.373 345 D HA 0.408 5.047 4.640 -0.000 0.000 0.227 345 D C -2.051 174.114 176.300 -0.225 0.000 1.091 345 D CA -2.138 51.767 54.000 -0.159 0.000 0.840 345 D CB 1.511 42.230 40.800 -0.134 0.000 1.060 345 D HN 0.070 nan 8.370 nan 0.000 0.502 346 P HA 0.061 nan 4.420 nan 0.000 0.264 346 P C 0.576 177.644 177.300 -0.388 0.000 1.259 346 P CA 0.066 62.914 63.100 -0.420 0.000 0.841 346 P CB 0.150 31.581 31.700 -0.448 0.000 1.232 347 Y N -0.309 119.982 120.300 -0.016 0.000 2.574 347 Y HA 0.005 4.555 4.550 -0.000 0.000 0.294 347 Y C 1.774 177.665 175.900 -0.015 0.000 1.142 347 Y CA 0.470 58.603 58.100 0.055 0.000 1.314 347 Y CB -0.920 37.581 38.460 0.067 0.000 0.991 347 Y HN -0.130 nan 8.280 nan 0.000 0.555 348 L N -0.239 120.997 121.223 0.022 0.000 2.599 348 L HA -0.002 4.338 4.340 -0.000 0.000 0.230 348 L C 1.916 178.719 176.870 -0.111 0.000 1.141 348 L CA 0.792 55.635 54.840 0.004 0.000 0.877 348 L CB -0.510 41.563 42.059 0.023 0.000 1.009 348 L HN 0.049 nan 8.230 nan 0.000 0.447 349 K N -0.834 119.379 120.400 -0.312 0.000 2.148 349 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 349 K C -0.275 176.059 176.600 -0.444 0.000 1.050 349 K CA 0.981 56.945 56.287 -0.538 0.000 0.942 349 K CB 0.043 31.905 32.500 -1.063 0.000 0.724 349 K HN 0.139 nan 8.250 nan 0.000 0.446 350 Y N 0.407 120.713 120.300 0.011 0.000 2.409 350 Y HA 0.310 4.860 4.550 -0.000 0.000 0.339 350 Y C 0.384 176.277 175.900 -0.011 0.000 1.033 350 Y CA -1.044 57.052 58.100 -0.007 0.000 1.094 350 Y CB 0.832 39.300 38.460 0.012 0.000 1.210 350 Y HN -0.201 nan 8.280 nan 0.000 0.456 351 L N 4.558 125.849 121.223 0.112 0.000 2.453 351 L HA 0.201 4.540 4.340 -0.000 0.000 0.261 351 L C -1.379 175.475 176.870 -0.026 0.000 1.179 351 L CA -1.571 53.284 54.840 0.025 0.000 0.813 351 L CB 0.635 42.690 42.059 -0.007 0.000 1.110 351 L HN 0.459 nan 8.230 nan 0.000 0.466 352 P HA -0.146 nan 4.420 nan 0.000 0.218 352 P C 1.569 178.658 177.300 -0.352 0.000 1.149 352 P CA 1.200 64.225 63.100 -0.125 0.000 0.817 352 P CB 0.107 31.798 31.700 -0.014 0.000 0.785 353 S N -1.072 114.165 115.700 -0.771 0.000 2.382 353 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 353 S C 1.973 176.547 174.600 -0.042 0.000 1.027 353 S CA 1.486 59.087 58.200 -0.998 0.000 0.991 353 S CB -1.702 60.912 63.200 -0.976 0.000 0.823 353 S HN -0.033 nan 8.310 nan 0.000 0.469 354 V N 2.227 122.120 119.914 -0.035 0.000 2.323 354 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 354 V C 2.468 178.480 176.094 -0.137 0.000 1.041 354 V CA 1.717 63.952 62.300 -0.108 0.000 1.025 354 V CB -0.697 30.997 31.823 -0.216 0.000 0.656 354 V HN 0.515 nan 8.190 nan 0.000 0.451 355 I N 0.643 121.155 120.570 -0.098 0.000 2.454 355 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 355 I C 2.543 178.636 176.117 -0.040 0.000 1.156 355 I CA 1.358 62.596 61.300 -0.103 0.000 1.433 355 I CB -0.549 37.408 38.000 -0.071 0.000 1.082 355 I HN 0.296 nan 8.210 nan 0.000 0.432 356 A N 0.993 123.845 122.820 0.053 0.000 1.930 356 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 356 A C 2.407 180.209 177.584 0.364 0.000 1.176 356 A CA 1.386 53.545 52.037 0.202 0.000 0.632 356 A CB -1.142 17.958 19.000 0.167 0.000 0.819 356 A HN 0.415 nan 8.150 nan 0.000 0.445 357 G N -0.013 108.929 108.800 0.238 0.000 2.552 357 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 357 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 357 G C 1.842 176.591 174.900 -0.252 0.000 1.240 357 G CA 1.863 46.811 45.100 -0.253 0.000 0.796 357 G HN 0.844 nan 8.290 nan 0.000 0.568 358 A N 1.175 123.820 122.820 -0.291 0.000 1.915 358 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 358 A C 2.843 180.399 177.584 -0.048 0.000 1.198 358 A CA 3.109 55.009 52.037 -0.228 0.000 0.647 358 A CB -1.067 17.771 19.000 -0.270 0.000 0.825 358 A HN 1.132 nan 8.150 nan 0.000 0.456 359 A N -1.813 121.017 122.820 0.016 0.000 1.978 359 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 359 A C 2.032 179.761 177.584 0.242 0.000 1.170 359 A CA 1.785 53.870 52.037 0.080 0.000 0.636 359 A CB -0.589 18.453 19.000 0.071 0.000 0.810 359 A HN 0.836 nan 8.150 nan 0.000 0.448 360 F N -0.427 119.653 119.950 0.217 0.000 2.219 360 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 360 F C 2.047 178.052 175.800 0.342 0.000 1.086 360 F CA 1.459 59.681 58.000 0.371 0.000 1.330 360 F CB -0.769 38.569 39.000 0.563 0.000 1.047 360 F HN 0.480 nan 8.300 nan 0.000 0.495 361 H N -0.130 119.019 119.070 0.131 0.000 2.267 361 H HA -0.216 4.340 4.556 -0.000 0.000 0.297 361 H C 2.177 177.487 175.328 -0.029 0.000 1.080 361 H CA 2.348 58.406 56.048 0.016 0.000 1.278 361 H CB -0.465 29.279 29.762 -0.030 0.000 1.365 361 H HN 0.309 nan 8.280 nan 0.000 0.489 362 L N 0.630 122.034 121.223 0.301 0.000 2.191 362 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 362 L C 2.289 179.248 176.870 0.148 0.000 1.103 362 L CA 1.756 56.721 54.840 0.209 0.000 0.769 362 L CB -0.862 41.221 42.059 0.040 0.000 0.908 362 L HN 0.459 nan 8.230 nan 0.000 0.438 363 A N -1.101 121.769 122.820 0.083 0.000 1.968 363 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 363 A C 2.090 179.690 177.584 0.027 0.000 1.169 363 A CA 1.289 53.365 52.037 0.064 0.000 0.638 363 A CB -0.644 18.415 19.000 0.099 0.000 0.812 363 A HN 0.392 nan 8.150 nan 0.000 0.446 364 L N -1.567 119.613 121.223 -0.071 0.000 2.005 364 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 364 L C 2.287 179.134 176.870 -0.039 0.000 1.072 364 L CA 2.072 56.820 54.840 -0.153 0.000 0.744 364 L CB -1.444 40.397 42.059 -0.364 0.000 0.895 364 L HN 0.579 nan 8.230 nan 0.000 0.433 365 Y N 0.109 120.340 120.300 -0.115 0.000 2.165 365 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 365 Y C 2.470 178.375 175.900 0.008 0.000 1.155 365 Y CA 2.362 60.435 58.100 -0.044 0.000 1.164 365 Y CB -0.277 38.203 38.460 0.033 0.000 0.978 365 Y HN 0.206 nan 8.280 nan 0.000 0.513 366 T N -0.888 113.823 114.554 0.261 0.000 2.833 366 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 366 T C 1.808 176.546 174.700 0.064 0.000 1.054 366 T CA 1.646 63.865 62.100 0.197 0.000 1.135 366 T CB -0.438 68.603 68.868 0.288 0.000 0.869 366 T HN 0.212 nan 8.240 nan 0.000 0.466 367 V N 1.067 120.998 119.914 0.027 0.000 2.795 367 V HA 0.064 4.184 4.120 -0.000 0.000 0.243 367 V C 2.428 178.494 176.094 -0.046 0.000 1.069 367 V CA 1.593 63.892 62.300 -0.001 0.000 1.089 367 V CB -0.009 31.817 31.823 0.005 0.000 0.756 367 V HN 0.670 nan 8.190 nan 0.000 0.471 368 T N -3.964 110.543 114.554 -0.078 0.000 3.087 368 T HA 0.359 4.709 4.350 -0.000 0.000 0.283 368 T C 1.420 176.032 174.700 -0.147 0.000 0.956 368 T CA 0.850 62.891 62.100 -0.099 0.000 0.894 368 T CB 0.895 69.711 68.868 -0.087 0.000 1.160 368 T HN 0.930 nan 8.240 nan 0.000 0.532 369 G N 2.031 110.697 108.800 -0.224 0.000 2.153 369 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 369 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 369 G C -0.227 174.531 174.900 -0.237 0.000 0.994 369 G CA 0.371 45.243 45.100 -0.380 0.000 0.698 369 G HN 0.798 nan 8.290 nan 0.000 0.521 370 Q N 0.162 119.876 119.800 -0.144 0.000 2.214 370 Q HA 0.719 5.059 4.340 -0.000 0.000 0.251 370 Q C 0.215 176.152 176.000 -0.105 0.000 0.936 370 Q CA -0.475 55.269 55.803 -0.098 0.000 0.894 370 Q CB 1.617 30.295 28.738 -0.100 0.000 1.252 370 Q HN 0.203 nan 8.270 nan 0.000 0.448 371 S N 0.376 116.018 115.700 -0.096 0.000 2.646 371 S HA 0.239 4.709 4.470 -0.000 0.000 0.273 371 S C -0.805 173.678 174.600 -0.195 0.000 1.168 371 S CA -0.885 57.184 58.200 -0.218 0.000 1.013 371 S CB 0.398 63.603 63.200 0.007 0.000 1.098 371 S HN 0.637 nan 8.310 nan 0.000 0.544 372 W N 3.469 124.564 121.300 -0.342 0.000 2.446 372 W HA 0.251 4.911 4.660 -0.000 0.000 0.316 372 W C -2.915 173.617 176.519 0.023 0.000 1.376 372 W CA -1.877 55.429 57.345 -0.065 0.000 1.300 372 W CB -0.180 29.378 29.460 0.163 0.000 1.351 372 W HN 0.362 nan 8.180 nan 0.000 0.530 373 P HA -0.030 nan 4.420 nan 0.000 0.272 373 P C 0.482 177.588 177.300 -0.323 0.000 1.240 373 P CA 0.324 63.285 63.100 -0.231 0.000 0.791 373 P CB 0.789 32.393 31.700 -0.159 0.000 0.978 374 E N 0.294 120.397 120.200 -0.161 0.000 2.152 374 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 374 E C 1.646 178.162 176.600 -0.140 0.000 0.983 374 E CA 1.616 57.946 56.400 -0.117 0.000 0.818 374 E CB -0.296 29.372 29.700 -0.054 0.000 0.758 374 E HN 0.438 nan 8.360 nan 0.000 0.467 375 S N 0.491 116.115 115.700 -0.126 0.000 2.348 375 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 375 S C 2.026 176.543 174.600 -0.137 0.000 1.033 375 S CA 1.143 59.313 58.200 -0.050 0.000 1.010 375 S CB -0.620 62.621 63.200 0.069 0.000 0.891 375 S HN 0.263 nan 8.310 nan 0.000 0.442 376 L N 0.536 121.539 121.223 -0.367 0.000 2.201 376 L HA 0.027 4.366 4.340 -0.000 0.000 0.212 376 L C 2.390 178.954 176.870 -0.509 0.000 1.105 376 L CA 0.748 55.185 54.840 -0.671 0.000 0.775 376 L CB -0.641 40.645 42.059 -1.288 0.000 0.913 376 L HN 0.252 nan 8.230 nan 0.000 0.440 377 I N -0.366 119.964 120.570 -0.400 0.000 2.252 377 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 377 I C 2.712 178.820 176.117 -0.016 0.000 1.102 377 I CA 1.355 62.621 61.300 -0.056 0.000 1.385 377 I CB -0.135 37.873 38.000 0.014 0.000 1.064 377 I HN 0.105 nan 8.210 nan 0.000 0.414 378 R N 0.069 120.529 120.500 -0.066 0.000 2.119 378 R HA -0.106 4.234 4.340 -0.000 0.000 0.222 378 R C 2.271 178.542 176.300 -0.048 0.000 1.088 378 R CA 0.995 57.076 56.100 -0.032 0.000 0.984 378 R CB -0.068 30.215 30.300 -0.028 0.000 0.884 378 R HN 0.226 nan 8.270 nan 0.000 0.447 379 K N -0.153 120.182 120.400 -0.108 0.000 2.128 379 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 379 K C 1.761 178.232 176.600 -0.216 0.000 1.050 379 K CA 1.622 57.816 56.287 -0.155 0.000 0.966 379 K CB 0.236 32.612 32.500 -0.207 0.000 0.759 379 K HN 0.200 nan 8.250 nan 0.000 0.454 380 T N -3.415 111.007 114.554 -0.219 0.000 3.009 380 T HA 0.149 4.499 4.350 -0.000 0.000 0.258 380 T C 1.393 175.945 174.700 -0.247 0.000 1.063 380 T CA 0.808 62.759 62.100 -0.248 0.000 1.139 380 T CB 0.102 68.816 68.868 -0.257 0.000 0.890 380 T HN 0.368 nan 8.240 nan 0.000 0.471 381 G N 0.727 109.495 108.800 -0.054 0.000 2.143 381 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 381 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 381 G C -0.345 174.728 174.900 0.287 0.000 0.981 381 G CA 0.108 45.255 45.100 0.078 0.000 0.665 381 G HN 0.580 nan 8.290 nan 0.000 0.528 382 Y N 2.103 122.526 120.300 0.205 0.000 2.353 382 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 382 Y C 1.329 177.411 175.900 0.304 0.000 0.972 382 Y CA -1.027 57.198 58.100 0.209 0.000 1.157 382 Y CB 0.688 39.266 38.460 0.196 0.000 1.157 382 Y HN 0.282 nan 8.280 nan 0.000 0.495 383 T N 0.219 114.965 114.554 0.321 0.000 2.868 383 T HA 0.132 4.482 4.350 -0.000 0.000 0.292 383 T C 1.235 176.047 174.700 0.185 0.000 1.028 383 T CA -0.789 61.464 62.100 0.254 0.000 1.059 383 T CB 1.156 70.109 68.868 0.142 0.000 0.991 383 T HN 0.461 nan 8.240 nan 0.000 0.531 384 L N 0.526 121.878 121.223 0.214 0.000 2.127 384 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 384 L C 2.368 179.207 176.870 -0.051 0.000 1.089 384 L CA 1.675 56.560 54.840 0.075 0.000 0.757 384 L CB -1.437 40.726 42.059 0.173 0.000 0.899 384 L HN 0.724 nan 8.230 nan 0.000 0.434 385 E N 0.154 120.356 120.200 0.003 0.000 2.013 385 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 385 E C 2.286 178.841 176.600 -0.075 0.000 1.018 385 E CA 1.925 58.308 56.400 -0.028 0.000 0.834 385 E CB -0.601 29.104 29.700 0.009 0.000 0.770 385 E HN 0.698 nan 8.360 nan 0.000 0.459 386 S N 1.187 116.850 115.700 -0.061 0.000 2.389 386 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 386 S C 2.228 176.690 174.600 -0.229 0.000 1.052 386 S CA 1.389 59.515 58.200 -0.122 0.000 1.053 386 S CB -0.740 62.388 63.200 -0.120 0.000 0.886 386 S HN 0.231 nan 8.310 nan 0.000 0.456 387 L N 1.105 122.159 121.223 -0.282 0.000 2.362 387 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 387 L C 2.766 179.438 176.870 -0.331 0.000 1.134 387 L CA 1.065 55.674 54.840 -0.385 0.000 0.807 387 L CB -0.484 41.278 42.059 -0.495 0.000 0.927 387 L HN 0.399 nan 8.230 nan 0.000 0.447 388 K N 0.736 120.990 120.400 -0.244 0.000 2.001 388 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 388 K C -0.408 176.081 176.600 -0.186 0.000 1.050 388 K CA 1.798 57.958 56.287 -0.211 0.000 0.934 388 K CB -0.804 31.611 32.500 -0.141 0.000 0.718 388 K HN 0.121 nan 8.250 nan 0.000 0.443 389 P HA -0.244 nan 4.420 nan 0.000 0.217 389 P C 1.525 178.728 177.300 -0.162 0.000 1.158 389 P CA 1.320 64.364 63.100 -0.093 0.000 0.887 389 P CB -0.111 31.575 31.700 -0.022 0.000 0.792 390 C N -1.799 117.271 119.300 -0.384 0.000 2.457 390 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 390 C C 2.523 177.335 174.990 -0.297 0.000 1.309 390 C CA 0.155 58.804 59.018 -0.616 0.000 1.735 390 C CB -2.022 25.090 27.740 -1.047 0.000 1.992 390 C HN 0.079 nan 8.230 nan 0.000 0.493 391 L N 0.910 121.963 121.223 -0.283 0.000 2.079 391 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 391 L C 2.428 179.235 176.870 -0.105 0.000 1.081 391 L CA 2.029 56.730 54.840 -0.232 0.000 0.752 391 L CB -0.699 41.156 42.059 -0.340 0.000 0.896 391 L HN 0.286 nan 8.230 nan 0.000 0.433 392 M N -1.095 118.454 119.600 -0.085 0.000 2.065 392 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 392 M C 2.007 178.333 176.300 0.043 0.000 1.071 392 M CA 1.844 57.142 55.300 -0.002 0.000 1.109 392 M CB -1.318 31.270 32.600 -0.020 0.000 1.313 392 M HN 0.272 nan 8.290 nan 0.000 0.408 393 D N 0.299 120.712 120.400 0.021 0.000 2.149 393 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 393 D C 2.009 178.404 176.300 0.158 0.000 0.990 393 D CA 1.021 55.051 54.000 0.050 0.000 0.839 393 D CB -0.137 40.677 40.800 0.024 0.000 0.948 393 D HN 0.171 nan 8.370 nan 0.000 0.460 394 L N 0.380 121.697 121.223 0.157 0.000 2.141 394 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 394 L C 2.145 179.136 176.870 0.202 0.000 1.094 394 L CA 1.646 56.580 54.840 0.157 0.000 0.763 394 L CB -0.670 41.399 42.059 0.017 0.000 0.908 394 L HN 0.166 nan 8.230 nan 0.000 0.437 395 H N -1.903 117.213 119.070 0.076 0.000 2.333 395 H HA -0.113 4.442 4.556 -0.000 0.000 0.302 395 H C 1.935 177.339 175.328 0.126 0.000 1.075 395 H CA 0.854 56.975 56.048 0.122 0.000 1.348 395 H CB 0.477 30.260 29.762 0.034 0.000 1.393 395 H HN 0.282 nan 8.280 nan 0.000 0.509 396 Q N 0.348 120.134 119.800 -0.024 0.000 2.012 396 Q HA -0.150 4.190 4.340 -0.000 0.000 0.211 396 Q C 2.388 178.394 176.000 0.010 0.000 1.009 396 Q CA 2.352 58.108 55.803 -0.078 0.000 0.866 396 Q CB -1.083 27.639 28.738 -0.028 0.000 0.945 396 Q HN 0.499 nan 8.270 nan 0.000 0.414 397 T N 0.682 115.292 114.554 0.093 0.000 2.803 397 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 397 T C 1.553 176.350 174.700 0.161 0.000 1.052 397 T CA 1.377 63.539 62.100 0.104 0.000 1.136 397 T CB -0.399 68.551 68.868 0.137 0.000 0.864 397 T HN 0.259 nan 8.240 nan 0.000 0.467 398 Y N 1.918 122.247 120.300 0.048 0.000 2.163 398 Y HA 0.014 4.564 4.550 -0.000 0.000 0.288 398 Y C 1.974 177.928 175.900 0.089 0.000 1.136 398 Y CA 0.550 58.710 58.100 0.100 0.000 1.147 398 Y CB -0.905 37.653 38.460 0.164 0.000 0.987 398 Y HN 0.152 nan 8.280 nan 0.000 0.509 399 L N -0.077 121.141 121.223 -0.009 0.000 1.970 399 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 399 L C 2.296 179.152 176.870 -0.023 0.000 1.071 399 L CA 1.952 56.730 54.840 -0.105 0.000 0.751 399 L CB -0.710 41.252 42.059 -0.162 0.000 0.889 399 L HN -0.064 nan 8.230 nan 0.000 0.432 400 K N 0.290 120.697 120.400 0.011 0.000 2.442 400 K HA -0.122 4.198 4.320 -0.000 0.000 0.199 400 K C 2.008 178.664 176.600 0.094 0.000 1.044 400 K CA 0.910 57.225 56.287 0.047 0.000 0.941 400 K CB -0.506 32.027 32.500 0.056 0.000 0.759 400 K HN 0.340 nan 8.250 nan 0.000 0.472 401 A N 1.779 124.668 122.820 0.115 0.000 1.896 401 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 401 A C -0.586 177.101 177.584 0.172 0.000 1.206 401 A CA 1.801 53.939 52.037 0.169 0.000 0.647 401 A CB -1.485 17.681 19.000 0.277 0.000 0.828 401 A HN 0.246 nan 8.150 nan 0.000 0.455 402 P HA 0.137 nan 4.420 nan 0.000 0.257 402 P C 0.739 178.096 177.300 0.096 0.000 1.281 402 P CA 0.429 63.599 63.100 0.117 0.000 0.826 402 P CB 0.569 32.321 31.700 0.087 0.000 1.237 403 Q N -0.715 119.144 119.800 0.099 0.000 2.061 403 Q HA -0.027 4.312 4.340 -0.000 0.000 0.195 403 Q C 0.796 176.855 176.000 0.099 0.000 0.967 403 Q CA 0.886 56.737 55.803 0.080 0.000 0.829 403 Q CB -1.518 27.262 28.738 0.070 0.000 0.900 403 Q HN 0.370 nan 8.270 nan 0.000 0.450 404 H N -0.247 118.851 119.070 0.046 0.000 3.092 404 H HA 0.018 4.574 4.556 -0.000 0.000 0.332 404 H C 1.127 176.482 175.328 0.045 0.000 1.029 404 H CA 0.431 56.505 56.048 0.044 0.000 1.376 404 H CB 0.661 30.454 29.762 0.051 0.000 1.329 404 H HN 0.264 nan 8.280 nan 0.000 0.598 405 A N 3.900 126.242 122.820 -0.796 0.000 1.927 405 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 405 A C 0.884 178.327 177.584 -0.236 0.000 1.185 405 A CA 1.815 53.578 52.037 -0.458 0.000 0.639 405 A CB -0.328 18.388 19.000 -0.474 0.000 0.820 405 A HN 0.808 nan 8.150 nan 0.000 0.451 406 Q N -1.264 118.430 119.800 -0.177 0.000 2.256 406 Q HA 0.541 4.881 4.340 -0.000 0.000 0.257 406 Q C 0.193 176.338 176.000 0.242 0.000 0.936 406 Q CA -0.196 55.704 55.803 0.161 0.000 0.903 406 Q CB 1.459 30.355 28.738 0.263 0.000 1.263 406 Q HN 0.350 nan 8.270 nan 0.000 0.440 407 Q N 0.136 120.035 119.800 0.165 0.000 2.126 407 Q HA 0.138 4.477 4.340 -0.000 0.000 0.233 407 Q C 0.980 177.073 176.000 0.156 0.000 0.788 407 Q CA 0.095 55.992 55.803 0.157 0.000 0.968 407 Q CB 0.839 29.649 28.738 0.121 0.000 1.163 407 Q HN 0.643 nan 8.270 nan 0.000 0.471 408 S N 0.681 116.466 115.700 0.143 0.000 2.402 408 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 408 S C 1.861 176.554 174.600 0.154 0.000 1.021 408 S CA 0.627 58.906 58.200 0.131 0.000 0.974 408 S CB 0.044 63.314 63.200 0.116 0.000 0.800 408 S HN 0.296 nan 8.310 nan 0.000 0.484 409 I N 0.989 121.660 120.570 0.168 0.000 2.113 409 I HA -0.191 3.979 4.170 -0.000 0.000 0.238 409 I C 2.738 179.110 176.117 0.426 0.000 1.070 409 I CA 1.282 62.726 61.300 0.241 0.000 1.332 409 I CB -0.342 37.694 38.000 0.060 0.000 1.044 409 I HN 0.219 nan 8.210 nan 0.000 0.402 410 R N 0.499 121.247 120.500 0.414 0.000 2.117 410 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 410 R C 2.192 178.639 176.300 0.245 0.000 1.143 410 R CA 1.366 57.701 56.100 0.391 0.000 0.968 410 R CB -0.321 30.159 30.300 0.300 0.000 0.863 410 R HN 0.427 nan 8.270 nan 0.000 0.444 411 E N 0.528 120.848 120.200 0.200 0.000 2.077 411 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 411 E C 1.851 178.533 176.600 0.136 0.000 0.989 411 E CA 0.912 57.396 56.400 0.141 0.000 0.800 411 E CB -0.087 29.682 29.700 0.114 0.000 0.746 411 E HN 0.298 nan 8.360 nan 0.000 0.452 412 K N 0.249 120.748 120.400 0.166 0.000 2.062 412 K HA -0.117 4.202 4.320 -0.000 0.000 0.205 412 K C 1.387 178.021 176.600 0.058 0.000 1.051 412 K CA 0.877 57.230 56.287 0.110 0.000 0.941 412 K CB -0.062 32.499 32.500 0.101 0.000 0.719 412 K HN 0.103 nan 8.250 nan 0.000 0.440 413 Y N 1.135 121.462 120.300 0.045 0.000 2.477 413 Y HA 0.102 4.652 4.550 -0.000 0.000 0.303 413 Y C 1.636 177.521 175.900 -0.024 0.000 1.202 413 Y CA 0.401 58.471 58.100 -0.049 0.000 1.282 413 Y CB 0.360 38.733 38.460 -0.144 0.000 1.071 413 Y HN 0.020 nan 8.280 nan 0.000 0.510 414 K N 0.047 120.521 120.400 0.124 0.000 2.305 414 K HA -0.058 4.262 4.320 -0.000 0.000 0.199 414 K C 0.886 177.534 176.600 0.080 0.000 1.047 414 K CA 0.016 56.351 56.287 0.080 0.000 0.976 414 K CB 0.070 32.613 32.500 0.072 0.000 0.765 414 K HN 0.300 nan 8.250 nan 0.000 0.474 415 N N 0.169 118.929 118.700 0.100 0.000 2.297 415 N HA -0.090 4.650 4.740 -0.000 0.000 0.232 415 N C 1.067 176.588 175.510 0.019 0.000 1.311 415 N CA 0.342 53.427 53.050 0.059 0.000 0.897 415 N CB 0.799 39.322 38.487 0.059 0.000 1.137 415 N HN 0.034 nan 8.380 nan 0.000 0.449 416 S N 1.117 116.792 115.700 -0.041 0.000 2.414 416 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 416 S C 1.500 175.968 174.600 -0.219 0.000 1.022 416 S CA 0.925 59.079 58.200 -0.077 0.000 0.958 416 S CB -0.204 62.964 63.200 -0.053 0.000 0.797 416 S HN 0.740 nan 8.310 nan 0.000 0.493 417 K N -0.203 120.009 120.400 -0.314 0.000 2.519 417 K HA -0.042 4.278 4.320 -0.000 0.000 0.196 417 K C 0.261 176.381 176.600 -0.800 0.000 1.041 417 K CA 1.171 57.136 56.287 -0.537 0.000 0.954 417 K CB -0.533 31.613 32.500 -0.590 0.000 0.774 417 K HN 0.551 nan 8.250 nan 0.000 0.480 418 Y N 0.119 120.163 120.300 -0.427 0.000 2.707 418 Y HA 0.216 4.766 4.550 -0.000 0.000 0.249 418 Y C -0.397 175.369 175.900 -0.224 0.000 1.166 418 Y CA -0.911 56.991 58.100 -0.330 0.000 1.184 418 Y CB -0.075 38.288 38.460 -0.161 0.000 1.240 418 Y HN 0.174 nan 8.280 nan 0.000 0.547 419 H N -1.415 117.724 119.070 0.115 0.000 2.861 419 H HA -0.190 4.366 4.556 -0.000 0.000 0.289 419 H C 1.599 176.980 175.328 0.089 0.000 1.176 419 H CA 0.800 56.896 56.048 0.080 0.000 1.146 419 H CB -1.743 28.064 29.762 0.076 0.000 1.330 419 H HN 0.610 nan 8.280 nan 0.000 0.379 420 G N 0.040 108.922 108.800 0.136 0.000 2.341 420 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 420 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 420 G C 1.261 176.210 174.900 0.082 0.000 1.021 420 G CA 1.462 46.623 45.100 0.100 0.000 0.905 420 G HN 0.921 nan 8.290 nan 0.000 0.508 421 V N -1.534 118.450 119.914 0.116 0.000 2.688 421 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 421 V C 2.882 178.899 176.094 -0.128 0.000 1.084 421 V CA 2.682 65.013 62.300 0.052 0.000 1.103 421 V CB -0.960 30.939 31.823 0.127 0.000 0.688 421 V HN 1.231 nan 8.190 nan 0.000 0.480 422 S N 1.317 116.854 115.700 -0.273 0.000 2.382 422 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 422 S C 1.914 176.438 174.600 -0.125 0.000 1.027 422 S CA 1.807 59.742 58.200 -0.443 0.000 0.991 422 S CB -0.892 62.066 63.200 -0.405 0.000 0.823 422 S HN 0.588 nan 8.310 nan 0.000 0.469 423 L N 0.650 121.849 121.223 -0.039 0.000 2.191 423 L HA 0.045 4.384 4.340 -0.000 0.000 0.212 423 L C 0.594 177.475 176.870 0.018 0.000 1.103 423 L CA -0.020 54.824 54.840 0.006 0.000 0.769 423 L CB -0.800 41.271 42.059 0.020 0.000 0.908 423 L HN 0.250 nan 8.230 nan 0.000 0.438 424 L N -0.141 121.101 121.223 0.031 0.000 2.473 424 L HA -0.131 4.209 4.340 -0.000 0.000 0.280 424 L C 0.374 177.265 176.870 0.036 0.000 1.266 424 L CA 0.788 55.661 54.840 0.054 0.000 0.824 424 L CB -0.474 41.642 42.059 0.095 0.000 1.091 424 L HN 0.092 nan 8.230 nan 0.000 0.534 425 N N 1.774 120.488 118.700 0.024 0.000 2.485 425 N HA 0.297 5.037 4.740 -0.000 0.000 0.243 425 N C -2.398 173.078 175.510 -0.057 0.000 0.987 425 N CA -1.198 51.837 53.050 -0.026 0.000 0.940 425 N CB 0.597 39.081 38.487 -0.005 0.000 1.122 425 N HN 0.406 nan 8.380 nan 0.000 0.509 426 P HA -0.035 nan 4.420 nan 0.000 0.263 426 P C -2.552 174.726 177.300 -0.037 0.000 1.168 426 P CA -0.604 62.260 63.100 -0.394 0.000 0.759 426 P CB -0.214 31.056 31.700 -0.716 0.000 0.782 427 P HA 0.134 nan 4.420 nan 0.000 0.275 427 P C -0.088 177.343 177.300 0.218 0.000 1.227 427 P CA 0.038 63.239 63.100 0.169 0.000 0.781 427 P CB 0.786 32.652 31.700 0.276 0.000 0.906 428 E N -0.019 120.286 120.200 0.175 0.000 2.403 428 E HA 0.180 4.529 4.350 -0.000 0.000 0.188 428 E C 0.156 176.893 176.600 0.227 0.000 1.056 428 E CA -0.022 56.487 56.400 0.181 0.000 0.892 428 E CB 0.142 29.890 29.700 0.080 0.000 1.049 428 E HN 0.445 nan 8.360 nan 0.000 0.465 429 T N -1.239 113.441 114.554 0.210 0.000 3.588 429 T HA 0.121 4.471 4.350 -0.000 0.000 0.428 429 T C -0.236 174.433 174.700 -0.051 0.000 1.584 429 T CA -0.612 61.563 62.100 0.125 0.000 1.128 429 T CB 0.128 69.062 68.868 0.110 0.000 1.488 429 T HN 0.068 nan 8.240 nan 0.000 0.460 430 L N 3.984 125.037 121.223 -0.285 0.000 2.189 430 L HA 0.218 4.558 4.340 -0.000 0.000 0.199 430 L C 2.243 178.940 176.870 -0.288 0.000 1.074 430 L CA 1.143 55.646 54.840 -0.562 0.000 0.783 430 L CB -0.866 40.787 42.059 -0.677 0.000 0.955 430 L HN 1.001 nan 8.230 nan 0.000 0.460 431 N N -0.501 118.109 118.700 -0.150 0.000 2.356 431 N HA -0.317 4.423 4.740 -0.000 0.000 0.217 431 N C -0.087 175.375 175.510 -0.079 0.000 0.296 431 N CA 2.024 55.036 53.050 -0.063 0.000 4.166 431 N CB -0.635 37.860 38.487 0.012 0.000 0.821 431 N HN 0.248 nan 8.380 nan 0.000 0.229 432 L N 0.000 121.173 121.223 -0.083 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 432 L CB 0.000 42.078 42.059 0.033 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502