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 2wip_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 0.000 175.926 176.094 -0.279 0.000 1.182 175 V CA 0.000 62.132 62.300 -0.281 0.000 1.235 175 V CB 0.000 31.584 31.823 -0.397 0.000 1.184 176 P HA 0.307 nan 4.420 nan 0.000 0.272 176 P C 0.225 177.238 177.300 -0.479 0.000 1.248 176 P CA -0.116 62.691 63.100 -0.488 0.000 0.799 176 P CB 0.825 32.018 31.700 -0.844 0.000 0.997 177 D N -1.758 118.311 120.400 -0.552 0.000 2.423 177 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 177 D C 1.544 177.774 176.300 -0.117 0.000 1.068 177 D CA 0.552 54.422 54.000 -0.218 0.000 0.860 177 D CB -0.049 40.711 40.800 -0.066 0.000 0.992 177 D HN 0.504 nan 8.370 nan 0.000 0.504 178 Y N -0.690 119.657 120.300 0.078 0.000 2.616 178 Y HA 0.034 4.584 4.550 -0.000 0.000 0.296 178 Y C 2.092 178.050 175.900 0.097 0.000 1.154 178 Y CA 0.413 58.552 58.100 0.065 0.000 1.325 178 Y CB -1.041 37.441 38.460 0.036 0.000 1.007 178 Y HN 0.019 nan 8.280 nan 0.000 0.542 179 H N 1.310 120.229 119.070 -0.251 0.000 2.321 179 H HA -0.237 4.319 4.556 -0.000 0.000 0.295 179 H C 2.258 177.613 175.328 0.045 0.000 1.102 179 H CA 2.569 58.563 56.048 -0.091 0.000 1.266 179 H CB -0.061 29.610 29.762 -0.152 0.000 1.363 179 H HN 0.574 nan 8.280 nan 0.000 0.492 180 E N -0.421 119.818 120.200 0.065 0.000 2.076 180 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 180 E C 1.634 178.282 176.600 0.079 0.000 0.979 180 E CA 1.017 57.449 56.400 0.054 0.000 0.807 180 E CB 0.056 29.817 29.700 0.102 0.000 0.761 180 E HN 0.620 nan 8.360 nan 0.000 0.454 181 D N 0.892 121.347 120.400 0.092 0.000 2.123 181 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 181 D C 2.122 178.492 176.300 0.116 0.000 0.992 181 D CA 1.167 55.227 54.000 0.099 0.000 0.833 181 D CB -0.122 40.735 40.800 0.094 0.000 0.954 181 D HN 0.358 nan 8.370 nan 0.000 0.455 182 I N 0.583 121.218 120.570 0.108 0.000 2.286 182 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 182 I C 2.595 178.746 176.117 0.058 0.000 1.104 182 I CA 0.808 62.175 61.300 0.111 0.000 1.397 182 I CB -0.474 37.585 38.000 0.099 0.000 1.072 182 I HN 0.137 nan 8.210 nan 0.000 0.417 183 H N 1.314 120.328 119.070 -0.095 0.000 2.319 183 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 183 H C 2.093 177.441 175.328 0.033 0.000 1.092 183 H CA 2.262 58.250 56.048 -0.100 0.000 1.302 183 H CB 0.041 29.722 29.762 -0.135 0.000 1.373 183 H HN 0.195 nan 8.280 nan 0.000 0.497 184 T N 0.570 115.186 114.554 0.103 0.000 2.759 184 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 184 T C 1.722 176.469 174.700 0.079 0.000 1.042 184 T CA 1.572 63.725 62.100 0.089 0.000 1.140 184 T CB -0.648 68.300 68.868 0.133 0.000 0.864 184 T HN 0.416 nan 8.240 nan 0.000 0.455 185 Y N 1.484 121.768 120.300 -0.027 0.000 2.220 185 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 185 Y C 1.957 177.836 175.900 -0.036 0.000 1.129 185 Y CA 0.703 58.791 58.100 -0.020 0.000 1.161 185 Y CB -0.536 37.917 38.460 -0.012 0.000 0.997 185 Y HN 0.135 nan 8.280 nan 0.000 0.522 186 L N -0.480 120.644 121.223 -0.166 0.000 2.093 186 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 186 L C 2.658 179.507 176.870 -0.036 0.000 1.085 186 L CA 1.064 55.749 54.840 -0.258 0.000 0.755 186 L CB -0.478 41.276 42.059 -0.508 0.000 0.904 186 L HN 0.090 nan 8.230 nan 0.000 0.435 187 R N 0.448 120.953 120.500 0.009 0.000 2.073 187 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 187 R C 2.049 178.346 176.300 -0.006 0.000 1.134 187 R CA 1.347 57.481 56.100 0.057 0.000 0.952 187 R CB -0.557 29.716 30.300 -0.044 0.000 0.850 187 R HN 0.517 nan 8.270 nan 0.000 0.433 188 E N -0.081 120.085 120.200 -0.056 0.000 2.097 188 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 188 E C 1.951 178.478 176.600 -0.121 0.000 1.000 188 E CA 1.193 57.553 56.400 -0.066 0.000 0.804 188 E CB -0.054 29.620 29.700 -0.042 0.000 0.740 188 E HN 0.139 nan 8.360 nan 0.000 0.454 189 M N 0.496 119.951 119.600 -0.242 0.000 2.288 189 M HA -0.092 4.388 4.480 -0.000 0.000 0.266 189 M C 2.137 178.387 176.300 -0.084 0.000 1.072 189 M CA 1.256 56.416 55.300 -0.232 0.000 1.132 189 M CB -0.750 31.606 32.600 -0.407 0.000 1.386 189 M HN 0.160 nan 8.290 nan 0.000 0.432 190 E N -0.161 120.030 120.200 -0.016 0.000 2.268 190 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 190 E C 1.595 178.209 176.600 0.024 0.000 0.995 190 E CA 1.073 57.502 56.400 0.048 0.000 0.836 190 E CB -0.377 29.401 29.700 0.131 0.000 0.763 190 E HN 0.251 nan 8.360 nan 0.000 0.491 191 V N 0.966 120.885 119.914 0.007 0.000 3.041 191 V HA -0.090 4.030 4.120 -0.000 0.000 0.260 191 V C 1.886 177.982 176.094 0.004 0.000 1.105 191 V CA 1.498 63.803 62.300 0.008 0.000 1.125 191 V CB -0.236 31.592 31.823 0.009 0.000 0.730 191 V HN 0.253 nan 8.190 nan 0.000 0.479 192 K N -1.189 119.207 120.400 -0.006 0.000 2.244 192 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 192 K C 1.696 178.298 176.600 0.003 0.000 1.052 192 K CA 0.869 57.153 56.287 -0.004 0.000 0.980 192 K CB -0.126 32.366 32.500 -0.013 0.000 0.838 192 K HN 0.331 nan 8.250 nan 0.000 0.481 193 C N 2.547 121.850 119.300 0.005 0.000 2.526 193 C HA 0.085 4.545 4.460 -0.000 0.000 0.286 193 C C 0.845 175.854 174.990 0.032 0.000 1.416 193 C CA -0.315 58.715 59.018 0.019 0.000 1.671 193 C CB -1.665 26.090 27.740 0.024 0.000 1.650 193 C HN 0.232 nan 8.230 nan 0.000 0.590 194 K N 2.453 122.869 120.400 0.027 0.000 2.312 194 K HA 0.244 4.564 4.320 -0.000 0.000 0.287 194 K C -1.993 174.630 176.600 0.039 0.000 1.062 194 K CA -0.943 55.366 56.287 0.037 0.000 0.934 194 K CB 0.713 33.230 32.500 0.028 0.000 1.027 194 K HN 0.164 nan 8.250 nan 0.000 0.478 195 P HA 0.109 nan 4.420 nan 0.000 0.276 195 P C -1.258 176.102 177.300 0.101 0.000 1.252 195 P CA -0.421 62.723 63.100 0.073 0.000 0.802 195 P CB 0.685 32.452 31.700 0.111 0.000 1.035 196 K N 0.534 121.007 120.400 0.122 0.000 2.412 196 K HA 0.105 4.425 4.320 -0.000 0.000 0.284 196 K C 1.255 177.959 176.600 0.174 0.000 1.046 196 K CA -0.418 55.945 56.287 0.127 0.000 0.999 196 K CB 0.371 32.943 32.500 0.120 0.000 0.941 196 K HN 0.114 nan 8.250 nan 0.000 0.474 197 V N 2.422 122.375 119.914 0.065 0.000 2.594 197 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 197 V C 1.672 177.733 176.094 -0.055 0.000 1.069 197 V CA 2.172 64.473 62.300 0.001 0.000 1.082 197 V CB -0.278 31.516 31.823 -0.049 0.000 0.680 197 V HN 1.042 nan 8.190 nan 0.000 0.469 198 G N -1.153 107.634 108.800 -0.021 0.000 3.337 198 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.246 198 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.246 198 G C 1.044 175.926 174.900 -0.030 0.000 1.131 198 G CA 0.280 45.345 45.100 -0.058 0.000 0.773 198 G HN 0.641 nan 8.290 nan 0.000 0.544 199 Y N -0.264 120.030 120.300 -0.011 0.000 2.298 199 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 199 Y C 2.176 178.075 175.900 -0.001 0.000 1.164 199 Y CA 1.450 59.546 58.100 -0.007 0.000 1.229 199 Y CB -0.344 38.116 38.460 -0.001 0.000 0.977 199 Y HN 0.206 nan 8.280 nan 0.000 0.538 200 M N 2.116 121.509 119.600 -0.346 0.000 2.254 200 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 200 M C 1.921 178.187 176.300 -0.058 0.000 1.066 200 M CA 1.789 56.945 55.300 -0.241 0.000 1.123 200 M CB -0.442 31.905 32.600 -0.422 0.000 1.388 200 M HN 0.432 nan 8.290 nan 0.000 0.425 201 K N -1.078 119.284 120.400 -0.064 0.000 2.486 201 K HA -0.053 4.267 4.320 -0.000 0.000 0.194 201 K C 1.174 177.776 176.600 0.004 0.000 1.033 201 K CA 0.827 57.097 56.287 -0.028 0.000 1.004 201 K CB -0.235 32.242 32.500 -0.039 0.000 0.798 201 K HN 0.334 nan 8.250 nan 0.000 0.495 202 K N 0.774 121.193 120.400 0.031 0.000 2.404 202 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 202 K C 0.118 176.753 176.600 0.058 0.000 1.023 202 K CA 0.008 56.321 56.287 0.043 0.000 1.094 202 K CB 0.426 32.957 32.500 0.053 0.000 0.841 202 K HN 0.115 nan 8.250 nan 0.000 0.523 203 Q N 1.545 121.394 119.800 0.081 0.000 2.295 203 Q HA 0.070 4.410 4.340 -0.000 0.000 0.259 203 Q C -1.701 174.329 176.000 0.050 0.000 0.976 203 Q CA -1.424 54.430 55.803 0.084 0.000 0.923 203 Q CB 1.125 29.943 28.738 0.133 0.000 1.185 203 Q HN 0.062 nan 8.270 nan 0.000 0.410 204 P HA -0.123 nan 4.420 nan 0.000 0.220 204 P C 0.339 177.655 177.300 0.027 0.000 1.148 204 P CA 1.245 64.361 63.100 0.027 0.000 0.803 204 P CB 0.620 32.333 31.700 0.022 0.000 0.782 205 D N -1.148 119.275 120.400 0.037 0.000 2.448 205 D HA 0.123 4.763 4.640 -0.000 0.000 0.256 205 D C 0.877 177.202 176.300 0.041 0.000 1.108 205 D CA -0.145 53.876 54.000 0.035 0.000 0.848 205 D CB 0.464 41.285 40.800 0.035 0.000 1.281 205 D HN 0.153 nan 8.370 nan 0.000 0.509 206 I N -2.343 118.261 120.570 0.057 0.000 2.982 206 I HA 0.694 4.864 4.170 -0.000 0.000 0.312 206 I C -0.264 175.886 176.117 0.055 0.000 1.041 206 I CA -0.601 60.737 61.300 0.063 0.000 1.053 206 I CB 2.185 40.241 38.000 0.093 0.000 1.248 206 I HN -0.208 nan 8.210 nan 0.000 0.471 207 T N 0.583 115.165 114.554 0.047 0.000 2.843 207 T HA 0.334 4.684 4.350 -0.000 0.000 0.302 207 T C 0.412 175.126 174.700 0.023 0.000 1.232 207 T CA -0.555 61.558 62.100 0.022 0.000 1.009 207 T CB 1.675 70.550 68.868 0.012 0.000 1.254 207 T HN 0.845 nan 8.240 nan 0.000 0.504 208 N N 0.692 119.390 118.700 -0.003 0.000 2.061 208 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 208 N C 2.049 177.582 175.510 0.038 0.000 1.030 208 N CA 1.575 54.628 53.050 0.005 0.000 0.856 208 N CB -0.108 38.370 38.487 -0.014 0.000 1.023 208 N HN 0.531 nan 8.380 nan 0.000 0.424 209 S N 0.944 116.662 115.700 0.030 0.000 2.365 209 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 209 S C 1.919 176.552 174.600 0.055 0.000 1.039 209 S CA 1.196 59.420 58.200 0.040 0.000 1.033 209 S CB -0.185 63.026 63.200 0.019 0.000 0.887 209 S HN 0.233 nan 8.310 nan 0.000 0.447 210 M N 0.498 120.127 119.600 0.049 0.000 2.159 210 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 210 M C 2.561 178.908 176.300 0.078 0.000 1.063 210 M CA 1.591 56.924 55.300 0.055 0.000 1.110 210 M CB -0.425 32.205 32.600 0.050 0.000 1.374 210 M HN 0.360 nan 8.290 nan 0.000 0.411 211 R N 0.756 121.309 120.500 0.089 0.000 2.075 211 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 211 R C 2.220 178.588 176.300 0.112 0.000 1.126 211 R CA 1.540 57.708 56.100 0.112 0.000 0.963 211 R CB -0.235 30.137 30.300 0.120 0.000 0.858 211 R HN 0.342 nan 8.270 nan 0.000 0.435 212 A N 1.281 124.165 122.820 0.107 0.000 1.908 212 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 212 A C 2.160 179.821 177.584 0.128 0.000 1.181 212 A CA 1.494 53.605 52.037 0.123 0.000 0.627 212 A CB -0.538 18.559 19.000 0.162 0.000 0.818 212 A HN 0.371 nan 8.150 nan 0.000 0.445 213 I N -0.862 119.779 120.570 0.119 0.000 2.226 213 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 213 I C 2.471 178.686 176.117 0.162 0.000 1.100 213 I CA 1.380 62.753 61.300 0.121 0.000 1.374 213 I CB -0.306 37.740 38.000 0.077 0.000 1.057 213 I HN 0.432 nan 8.210 nan 0.000 0.413 214 L N 0.414 121.731 121.223 0.157 0.000 2.027 214 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 214 L C 2.373 179.417 176.870 0.289 0.000 1.074 214 L CA 1.716 56.694 54.840 0.230 0.000 0.745 214 L CB -0.331 41.836 42.059 0.180 0.000 0.898 214 L HN -0.059 nan 8.230 nan 0.000 0.433 215 V N -0.102 119.919 119.914 0.179 0.000 2.358 215 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 215 V C 2.267 178.425 176.094 0.106 0.000 1.047 215 V CA 1.994 64.365 62.300 0.119 0.000 1.035 215 V CB -0.793 31.065 31.823 0.057 0.000 0.658 215 V HN 0.600 nan 8.190 nan 0.000 0.452 216 D N -1.274 119.198 120.400 0.120 0.000 2.149 216 D HA -0.275 4.365 4.640 -0.000 0.000 0.198 216 D C 1.883 178.277 176.300 0.158 0.000 0.990 216 D CA 1.464 55.528 54.000 0.107 0.000 0.839 216 D CB -0.187 40.680 40.800 0.111 0.000 0.948 216 D HN 0.560 nan 8.370 nan 0.000 0.460 217 W N 0.841 122.160 121.300 0.031 0.000 2.358 217 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 217 W C 1.670 178.208 176.519 0.031 0.000 1.208 217 W CA 1.111 58.474 57.345 0.031 0.000 1.274 217 W CB -0.448 29.036 29.460 0.041 0.000 1.138 217 W HN 0.018 nan 8.180 nan 0.000 0.515 218 L N -0.172 121.011 121.223 -0.066 0.000 2.046 218 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 218 L C 2.329 179.066 176.870 -0.220 0.000 1.077 218 L CA 1.356 56.030 54.840 -0.277 0.000 0.747 218 L CB -1.314 40.715 42.059 -0.050 0.000 0.896 218 L HN -0.145 nan 8.230 nan 0.000 0.432 219 V N -0.059 119.797 119.914 -0.096 0.000 2.282 219 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 219 V C 2.416 178.452 176.094 -0.097 0.000 1.057 219 V CA 1.960 64.226 62.300 -0.056 0.000 1.032 219 V CB -0.516 31.308 31.823 0.002 0.000 0.645 219 V HN 0.477 nan 8.190 nan 0.000 0.447 220 E N -0.243 119.878 120.200 -0.131 0.000 2.058 220 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 220 E C 2.271 178.704 176.600 -0.277 0.000 0.997 220 E CA 1.715 58.023 56.400 -0.154 0.000 0.801 220 E CB -0.279 29.358 29.700 -0.105 0.000 0.746 220 E HN 0.466 nan 8.360 nan 0.000 0.450 221 V N 0.830 120.459 119.914 -0.475 0.000 2.332 221 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 221 V C 2.350 178.230 176.094 -0.358 0.000 1.055 221 V CA 2.040 64.006 62.300 -0.556 0.000 1.038 221 V CB -1.005 30.380 31.823 -0.729 0.000 0.651 221 V HN 0.429 nan 8.190 nan 0.000 0.450 222 G N -0.714 107.963 108.800 -0.205 0.000 2.422 222 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 222 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 222 G C 1.486 176.354 174.900 -0.054 0.000 1.146 222 G CA 0.571 45.630 45.100 -0.069 0.000 0.769 222 G HN 0.465 nan 8.290 nan 0.000 0.547 223 E N 0.438 120.588 120.200 -0.082 0.000 2.106 223 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 223 E C 2.332 178.874 176.600 -0.096 0.000 0.984 223 E CA 1.142 57.506 56.400 -0.060 0.000 0.806 223 E CB -0.202 29.470 29.700 -0.047 0.000 0.750 223 E HN 0.574 nan 8.360 nan 0.000 0.458 224 E N 0.092 120.171 120.200 -0.202 0.000 2.051 224 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 224 E C 1.160 177.654 176.600 -0.177 0.000 0.991 224 E CA 1.296 57.526 56.400 -0.283 0.000 0.799 224 E CB -0.353 29.014 29.700 -0.554 0.000 0.748 224 E HN 0.434 nan 8.360 nan 0.000 0.449 225 Y N 0.214 120.452 120.300 -0.103 0.000 2.493 225 Y HA 0.198 4.748 4.550 -0.000 0.000 0.275 225 Y C -0.079 175.787 175.900 -0.056 0.000 1.183 225 Y CA -0.597 57.441 58.100 -0.104 0.000 1.258 225 Y CB 0.594 38.958 38.460 -0.160 0.000 1.108 225 Y HN -0.180 nan 8.280 nan 0.000 0.521 226 K N 0.587 121.037 120.400 0.084 0.000 3.148 226 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 226 K C -0.683 175.963 176.600 0.077 0.000 0.996 226 K CA 0.610 56.931 56.287 0.058 0.000 0.737 226 K CB -2.180 30.347 32.500 0.045 0.000 1.308 226 K HN 0.488 nan 8.250 nan 0.000 0.470 227 L N 0.736 122.013 121.223 0.090 0.000 2.421 227 L HA 0.184 4.524 4.340 -0.000 0.000 0.263 227 L C 1.371 178.301 176.870 0.100 0.000 1.122 227 L CA -0.801 54.103 54.840 0.105 0.000 0.804 227 L CB 0.491 42.626 42.059 0.125 0.000 1.150 227 L HN 0.060 nan 8.230 nan 0.000 0.457 228 Q N 0.960 120.824 119.800 0.107 0.000 2.394 228 Q HA 0.048 4.388 4.340 -0.000 0.000 0.248 228 Q C 0.502 176.582 176.000 0.134 0.000 0.992 228 Q CA -0.120 55.751 55.803 0.112 0.000 0.888 228 Q CB 0.492 29.290 28.738 0.101 0.000 1.257 228 Q HN 0.465 nan 8.270 nan 0.000 0.462 229 N N 1.474 120.269 118.700 0.158 0.000 2.120 229 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 229 N C 1.421 177.056 175.510 0.209 0.000 1.024 229 N CA 1.195 54.370 53.050 0.209 0.000 0.852 229 N CB -0.037 38.586 38.487 0.227 0.000 1.003 229 N HN 0.569 nan 8.380 nan 0.000 0.424 230 E N 0.474 120.740 120.200 0.110 0.000 2.130 230 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 230 E C 1.524 178.196 176.600 0.120 0.000 0.998 230 E CA 1.605 58.050 56.400 0.076 0.000 0.806 230 E CB -0.518 29.219 29.700 0.062 0.000 0.738 230 E HN 0.293 nan 8.360 nan 0.000 0.459 231 T N 0.962 115.590 114.554 0.124 0.000 2.652 231 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 231 T C 1.715 176.453 174.700 0.062 0.000 1.039 231 T CA 1.412 63.577 62.100 0.108 0.000 1.153 231 T CB -0.544 68.400 68.868 0.127 0.000 0.863 231 T HN 0.206 nan 8.240 nan 0.000 0.428 232 L N 1.016 122.292 121.223 0.088 0.000 1.990 232 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 232 L C 2.361 179.224 176.870 -0.013 0.000 1.072 232 L CA 1.945 56.807 54.840 0.036 0.000 0.755 232 L CB -0.924 41.166 42.059 0.052 0.000 0.889 232 L HN 0.414 nan 8.230 nan 0.000 0.432 233 H N -0.778 118.265 119.070 -0.045 0.000 2.352 233 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 233 H C 2.327 177.561 175.328 -0.156 0.000 1.097 233 H CA 2.029 58.036 56.048 -0.069 0.000 1.311 233 H CB -0.036 29.704 29.762 -0.036 0.000 1.377 233 H HN 0.380 nan 8.280 nan 0.000 0.504 234 L N 0.122 121.286 121.223 -0.098 0.000 2.056 234 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 234 L C 2.980 179.336 176.870 -0.857 0.000 1.078 234 L CA 0.815 55.389 54.840 -0.443 0.000 0.749 234 L CB -0.430 41.400 42.059 -0.381 0.000 0.901 234 L HN 0.222 nan 8.230 nan 0.000 0.433 235 A N -0.269 122.249 122.820 -0.504 0.000 1.883 235 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 235 A C 2.330 179.785 177.584 -0.215 0.000 1.186 235 A CA 1.900 53.720 52.037 -0.362 0.000 0.624 235 A CB -0.901 18.036 19.000 -0.106 0.000 0.822 235 A HN 0.190 nan 8.150 nan 0.000 0.444 236 V N 1.397 121.222 119.914 -0.149 0.000 2.332 236 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 236 V C 2.560 178.634 176.094 -0.033 0.000 1.055 236 V CA 2.189 64.452 62.300 -0.062 0.000 1.038 236 V CB -1.038 30.737 31.823 -0.080 0.000 0.651 236 V HN 0.773 nan 8.190 nan 0.000 0.450 237 N N -0.141 118.504 118.700 -0.092 0.000 2.036 237 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 237 N C 1.964 177.541 175.510 0.112 0.000 1.037 237 N CA 2.196 55.239 53.050 -0.011 0.000 0.855 237 N CB -0.250 38.203 38.487 -0.056 0.000 1.033 237 N HN 0.492 nan 8.380 nan 0.000 0.423 238 Y N 1.387 121.680 120.300 -0.012 0.000 2.181 238 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 238 Y C 2.573 178.479 175.900 0.009 0.000 1.146 238 Y CA 0.321 58.407 58.100 -0.023 0.000 1.164 238 Y CB -0.917 37.505 38.460 -0.063 0.000 0.982 238 Y HN 0.078 nan 8.280 nan 0.000 0.515 239 I N -0.100 120.564 120.570 0.156 0.000 2.179 239 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 239 I C 2.043 178.218 176.117 0.096 0.000 1.088 239 I CA 1.680 63.045 61.300 0.109 0.000 1.357 239 I CB -0.370 37.682 38.000 0.087 0.000 1.051 239 I HN 0.089 nan 8.210 nan 0.000 0.409 240 D N 0.551 121.003 120.400 0.087 0.000 2.178 240 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 240 D C 2.375 178.613 176.300 -0.104 0.000 0.980 240 D CA 1.117 55.146 54.000 0.049 0.000 0.842 240 D CB -0.082 40.820 40.800 0.171 0.000 0.948 240 D HN 0.284 nan 8.370 nan 0.000 0.472 241 R N -0.682 119.823 120.500 0.009 0.000 2.073 241 R HA -0.022 4.317 4.340 -0.000 0.000 0.229 241 R C 2.232 178.506 176.300 -0.044 0.000 1.120 241 R CA 0.475 56.566 56.100 -0.014 0.000 0.967 241 R CB -0.388 29.944 30.300 0.053 0.000 0.862 241 R HN 0.141 nan 8.270 nan 0.000 0.436 242 F N 1.455 121.332 119.950 -0.122 0.000 2.095 242 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 242 F C 1.764 177.447 175.800 -0.196 0.000 1.104 242 F CA 1.453 59.377 58.000 -0.126 0.000 1.232 242 F CB -0.026 38.924 39.000 -0.082 0.000 0.987 242 F HN -0.081 nan 8.300 nan 0.000 0.475 243 L N -0.726 120.427 121.223 -0.117 0.000 2.362 243 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 243 L C 2.209 178.686 176.870 -0.655 0.000 1.134 243 L CA 0.863 55.480 54.840 -0.372 0.000 0.807 243 L CB -0.777 41.000 42.059 -0.471 0.000 0.927 243 L HN 0.077 nan 8.230 nan 0.000 0.447 244 S N -0.515 114.807 115.700 -0.630 0.000 2.507 244 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 244 S C 1.638 176.116 174.600 -0.203 0.000 0.988 244 S CA 1.265 59.241 58.200 -0.373 0.000 0.944 244 S CB 0.005 63.086 63.200 -0.199 0.000 0.762 244 S HN 0.637 nan 8.310 nan 0.000 0.526 245 S N -0.858 114.683 115.700 -0.264 0.000 2.911 245 S HA 0.419 4.889 4.470 -0.000 0.000 0.261 245 S C -0.034 174.389 174.600 -0.294 0.000 1.021 245 S CA -0.577 57.487 58.200 -0.227 0.000 1.222 245 S CB 0.298 63.375 63.200 -0.204 0.000 1.171 245 S HN 0.104 nan 8.310 nan 0.000 0.669 246 M N 2.080 121.453 119.600 -0.378 0.000 2.204 246 M HA 0.491 4.971 4.480 -0.000 0.000 0.293 246 M C -0.743 175.457 176.300 -0.167 0.000 0.994 246 M CA -0.306 54.772 55.300 -0.369 0.000 0.925 246 M CB 1.456 33.570 32.600 -0.811 0.000 1.577 246 M HN -0.016 nan 8.290 nan 0.000 0.439 247 S N 2.127 117.778 115.700 -0.082 0.000 2.533 247 S HA 0.502 4.972 4.470 -0.000 0.000 0.282 247 S C -0.017 174.602 174.600 0.031 0.000 1.304 247 S CA -0.387 57.807 58.200 -0.009 0.000 1.063 247 S CB 0.395 63.594 63.200 -0.002 0.000 0.881 247 S HN 0.475 nan 8.310 nan 0.000 0.493 248 V N 4.580 124.535 119.914 0.069 0.000 2.789 248 V HA 0.426 4.546 4.120 -0.000 0.000 0.311 248 V C -0.622 175.518 176.094 0.076 0.000 1.073 248 V CA -0.973 61.384 62.300 0.094 0.000 0.921 248 V CB 1.879 33.789 31.823 0.146 0.000 1.009 248 V HN 0.556 nan 8.190 nan 0.000 0.426 249 L N 3.415 124.678 121.223 0.065 0.000 2.399 249 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 249 L C 1.691 178.596 176.870 0.059 0.000 1.114 249 L CA 0.183 55.056 54.840 0.055 0.000 0.804 249 L CB 0.663 42.750 42.059 0.046 0.000 1.146 249 L HN 0.569 nan 8.230 nan 0.000 0.451 250 R N 2.018 122.547 120.500 0.048 0.000 2.189 250 R HA -0.254 4.086 4.340 -0.000 0.000 0.252 250 R C 1.599 177.930 176.300 0.051 0.000 1.134 250 R CA 1.884 58.010 56.100 0.043 0.000 0.954 250 R CB -0.739 29.576 30.300 0.026 0.000 0.890 250 R HN 0.949 nan 8.270 nan 0.000 0.443 251 G N 0.195 109.029 108.800 0.057 0.000 2.598 251 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 251 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 251 G C 1.203 176.203 174.900 0.166 0.000 1.131 251 G CA 0.323 45.471 45.100 0.080 0.000 0.785 251 G HN 0.127 nan 8.290 nan 0.000 0.539 252 K N -0.429 120.041 120.400 0.117 0.000 2.367 252 K HA 0.241 4.561 4.320 -0.000 0.000 0.195 252 K C 1.991 178.610 176.600 0.031 0.000 1.060 252 K CA -0.359 55.974 56.287 0.076 0.000 1.022 252 K CB -0.057 32.467 32.500 0.040 0.000 0.894 252 K HN 0.277 nan 8.250 nan 0.000 0.540 253 L N 2.307 123.569 121.223 0.065 0.000 2.043 253 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 253 L C 2.310 179.207 176.870 0.044 0.000 1.075 253 L CA 1.968 56.843 54.840 0.058 0.000 0.752 253 L CB -0.379 41.723 42.059 0.071 0.000 0.891 253 L HN 0.237 nan 8.230 nan 0.000 0.432 254 Q N -1.397 118.446 119.800 0.072 0.000 2.172 254 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 254 Q C 2.201 178.242 176.000 0.068 0.000 0.964 254 Q CA 1.326 57.176 55.803 0.079 0.000 0.855 254 Q CB -0.100 28.654 28.738 0.027 0.000 0.918 254 Q HN 0.525 nan 8.270 nan 0.000 0.444 255 L N 0.078 121.175 121.223 -0.210 0.000 2.046 255 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 255 L C 2.123 178.826 176.870 -0.278 0.000 1.077 255 L CA 1.460 55.934 54.840 -0.608 0.000 0.747 255 L CB -0.687 40.768 42.059 -1.007 0.000 0.896 255 L HN 0.036 nan 8.230 nan 0.000 0.432 256 V N 0.090 119.871 119.914 -0.221 0.000 2.287 256 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 256 V C 2.618 178.632 176.094 -0.134 0.000 1.053 256 V CA 1.900 64.037 62.300 -0.271 0.000 1.027 256 V CB -1.686 29.978 31.823 -0.264 0.000 0.646 256 V HN 0.630 nan 8.190 nan 0.000 0.447 257 G N -0.752 108.058 108.800 0.017 0.000 2.422 257 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 257 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 257 G C 1.682 176.701 174.900 0.198 0.000 1.146 257 G CA 1.529 46.715 45.100 0.143 0.000 0.769 257 G HN 0.482 nan 8.290 nan 0.000 0.547 258 T N 1.516 116.212 114.554 0.236 0.000 2.777 258 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 258 T C 2.826 177.558 174.700 0.053 0.000 1.040 258 T CA 1.415 63.687 62.100 0.288 0.000 1.141 258 T CB -0.320 68.752 68.868 0.339 0.000 0.868 258 T HN 0.360 nan 8.240 nan 0.000 0.444 259 A N 1.380 124.166 122.820 -0.057 0.000 1.930 259 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 259 A C 2.619 180.127 177.584 -0.126 0.000 1.175 259 A CA 1.725 53.673 52.037 -0.148 0.000 0.627 259 A CB -1.022 17.860 19.000 -0.197 0.000 0.815 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 A N -1.098 121.687 122.820 -0.059 0.000 1.902 260 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 260 A C 2.155 179.786 177.584 0.078 0.000 1.181 260 A CA 2.197 54.269 52.037 0.059 0.000 0.623 260 A CB -0.473 18.569 19.000 0.070 0.000 0.818 260 A HN 0.488 nan 8.150 nan 0.000 0.443 261 M N -0.737 118.890 119.600 0.044 0.000 2.117 261 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 261 M C 1.895 178.160 176.300 -0.058 0.000 1.065 261 M CA 1.510 56.861 55.300 0.085 0.000 1.114 261 M CB -0.696 32.050 32.600 0.244 0.000 1.361 261 M HN 0.375 nan 8.290 nan 0.000 0.408 262 L N -0.272 120.669 121.223 -0.470 0.000 2.012 262 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 262 L C 2.077 178.786 176.870 -0.268 0.000 1.073 262 L CA 1.916 56.252 54.840 -0.840 0.000 0.748 262 L CB -0.849 40.651 42.059 -0.932 0.000 0.891 262 L HN 0.403 nan 8.230 nan 0.000 0.431 263 L N -0.694 120.459 121.223 -0.117 0.000 2.046 263 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 263 L C 2.667 179.654 176.870 0.195 0.000 1.077 263 L CA 1.244 56.089 54.840 0.009 0.000 0.747 263 L CB -0.842 41.190 42.059 -0.045 0.000 0.896 263 L HN 0.393 nan 8.230 nan 0.000 0.432 264 A N -0.897 122.091 122.820 0.280 0.000 1.933 264 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 264 A C 2.484 180.212 177.584 0.239 0.000 1.175 264 A CA 2.068 54.272 52.037 0.279 0.000 0.628 264 A CB -0.544 18.486 19.000 0.049 0.000 0.814 264 A HN 0.392 nan 8.150 nan 0.000 0.444 265 S N -0.201 115.603 115.700 0.174 0.000 2.355 265 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 265 S C 1.939 176.636 174.600 0.161 0.000 1.031 265 S CA 1.526 59.836 58.200 0.183 0.000 0.993 265 S CB -0.230 63.112 63.200 0.236 0.000 0.859 265 S HN 0.632 nan 8.310 nan 0.000 0.453 266 K N 0.127 120.606 120.400 0.131 0.000 2.097 266 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 266 K C 1.850 178.542 176.600 0.154 0.000 1.049 266 K CA 1.268 57.625 56.287 0.117 0.000 0.933 266 K CB -0.273 32.275 32.500 0.080 0.000 0.717 266 K HN 0.352 nan 8.250 nan 0.000 0.442 267 F N 1.693 121.689 119.950 0.077 0.000 2.163 267 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 267 F C 2.279 178.124 175.800 0.075 0.000 1.094 267 F CA 1.510 59.561 58.000 0.085 0.000 1.290 267 F CB 0.211 39.291 39.000 0.134 0.000 1.017 267 F HN -0.075 nan 8.300 nan 0.000 0.483 268 E N -0.067 120.233 120.200 0.167 0.000 2.290 268 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 268 E C 0.402 177.024 176.600 0.037 0.000 0.912 268 E CA 0.119 56.566 56.400 0.078 0.000 0.924 268 E CB -0.105 29.731 29.700 0.227 0.000 0.901 268 E HN 0.144 nan 8.360 nan 0.000 0.487 269 E N 0.673 120.923 120.200 0.083 0.000 2.383 269 E HA 0.038 4.388 4.350 -0.000 0.000 0.264 269 E C 1.260 177.888 176.600 0.046 0.000 1.050 269 E CA 0.059 56.509 56.400 0.083 0.000 0.896 269 E CB 0.912 30.690 29.700 0.129 0.000 0.982 269 E HN 0.261 nan 8.360 nan 0.000 0.424 270 I N 0.942 121.532 120.570 0.035 0.000 2.439 270 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 270 I C 0.382 176.507 176.117 0.014 0.000 1.139 270 I CA 1.001 62.284 61.300 -0.028 0.000 1.438 270 I CB 0.178 38.128 38.000 -0.083 0.000 1.085 270 I HN 0.321 nan 8.210 nan 0.000 0.427 271 Y N 2.538 122.845 120.300 0.010 0.000 2.681 271 Y HA 0.357 4.907 4.550 -0.000 0.000 0.347 271 Y C -2.290 173.624 175.900 0.023 0.000 1.029 271 Y CA -3.898 54.207 58.100 0.009 0.000 1.279 271 Y CB 0.282 38.741 38.460 -0.002 0.000 1.096 271 Y HN -0.039 nan 8.280 nan 0.000 0.580 272 P HA 0.215 nan 4.420 nan 0.000 0.271 272 P C -2.611 174.757 177.300 0.114 0.000 1.216 272 P CA -1.203 61.995 63.100 0.163 0.000 0.771 272 P CB 0.744 32.531 31.700 0.145 0.000 0.864 273 P HA 0.018 nan 4.420 nan 0.000 0.268 273 P C 0.184 177.570 177.300 0.144 0.000 1.208 273 P CA 0.108 63.189 63.100 -0.032 0.000 0.777 273 P CB 0.339 31.837 31.700 -0.336 0.000 0.875 274 E N 0.745 120.963 120.200 0.031 0.000 2.374 274 E HA 0.076 4.426 4.350 -0.000 0.000 0.260 274 E C 0.625 177.357 176.600 0.219 0.000 1.101 274 E CA -0.779 55.675 56.400 0.090 0.000 0.907 274 E CB 0.411 30.120 29.700 0.015 0.000 1.014 274 E HN 0.031 nan 8.360 nan 0.000 0.427 275 V N 2.129 122.154 119.914 0.184 0.000 2.277 275 V HA -0.409 3.711 4.120 -0.000 0.000 0.253 275 V C 2.450 178.699 176.094 0.257 0.000 1.067 275 V CA 2.829 65.258 62.300 0.215 0.000 1.047 275 V CB -1.235 30.655 31.823 0.112 0.000 0.649 275 V HN 0.904 nan 8.190 nan 0.000 0.447 276 A N -0.539 122.377 122.820 0.161 0.000 1.892 276 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 276 A C 2.188 179.878 177.584 0.178 0.000 1.188 276 A CA 2.039 54.164 52.037 0.147 0.000 0.631 276 A CB -0.534 18.518 19.000 0.086 0.000 0.822 276 A HN 0.561 nan 8.150 nan 0.000 0.447 277 E N -0.825 119.425 120.200 0.084 0.000 2.160 277 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 277 E C 1.691 178.336 176.600 0.076 0.000 0.991 277 E CA 1.039 57.419 56.400 -0.032 0.000 0.810 277 E CB -0.426 28.996 29.700 -0.464 0.000 0.742 277 E HN 0.750 nan 8.360 nan 0.000 0.466 278 F N 0.135 120.193 119.950 0.179 0.000 2.206 278 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 278 F C 2.430 178.395 175.800 0.275 0.000 1.090 278 F CA 0.515 58.664 58.000 0.247 0.000 1.323 278 F CB -0.366 38.735 39.000 0.168 0.000 1.028 278 F HN -0.151 nan 8.300 nan 0.000 0.492 279 V N -0.925 119.223 119.914 0.390 0.000 2.515 279 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 279 V C 2.004 178.252 176.094 0.256 0.000 1.058 279 V CA 1.677 64.156 62.300 0.300 0.000 1.064 279 V CB -0.975 30.984 31.823 0.227 0.000 0.675 279 V HN 0.403 nan 8.190 nan 0.000 0.461 280 Y N 1.893 122.296 120.300 0.172 0.000 2.181 280 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 280 Y C 2.166 178.162 175.900 0.160 0.000 1.146 280 Y CA 2.147 60.330 58.100 0.138 0.000 1.164 280 Y CB -0.090 38.442 38.460 0.120 0.000 0.982 280 Y HN 0.408 nan 8.280 nan 0.000 0.515 281 I N -1.558 119.228 120.570 0.360 0.000 3.251 281 I HA 0.004 4.174 4.170 -0.000 0.000 0.277 281 I C 1.814 178.173 176.117 0.404 0.000 1.268 281 I CA 1.378 62.878 61.300 0.333 0.000 1.449 281 I CB -1.313 36.849 38.000 0.270 0.000 1.083 281 I HN 0.209 nan 8.210 nan 0.000 0.464 282 T N -3.229 111.521 114.554 0.326 0.000 3.129 282 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 282 T C 0.668 175.343 174.700 -0.042 0.000 1.117 282 T CA 0.092 62.303 62.100 0.185 0.000 1.034 282 T CB -0.708 68.326 68.868 0.276 0.000 0.968 282 T HN 0.424 nan 8.240 nan 0.000 0.526 283 D N 2.408 122.756 120.400 -0.087 0.000 2.699 283 D HA -0.140 4.500 4.640 -0.000 0.000 0.239 283 D C -0.474 175.722 176.300 -0.174 0.000 1.136 283 D CA 1.018 54.896 54.000 -0.204 0.000 0.668 283 D CB -1.345 39.352 40.800 -0.171 0.000 1.060 283 D HN 0.534 nan 8.370 nan 0.000 0.429 284 D N -1.982 118.345 120.400 -0.120 0.000 2.882 284 D HA -0.197 4.443 4.640 -0.000 0.000 0.229 284 D C 1.204 177.420 176.300 -0.141 0.000 1.167 284 D CA 1.479 55.430 54.000 -0.081 0.000 0.759 284 D CB -1.458 39.298 40.800 -0.073 0.000 1.088 284 D HN 0.410 nan 8.370 nan 0.000 0.425 285 T N -1.421 112.978 114.554 -0.259 0.000 2.788 285 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 285 T C 0.707 175.092 174.700 -0.526 0.000 1.044 285 T CA 1.228 63.022 62.100 -0.511 0.000 1.139 285 T CB 0.054 68.398 68.868 -0.873 0.000 0.867 285 T HN 0.277 nan 8.240 nan 0.000 0.454 286 Y N 0.132 120.435 120.300 0.006 0.000 2.602 286 Y HA 0.498 5.048 4.550 -0.000 0.000 0.342 286 Y C 0.467 176.387 175.900 0.034 0.000 1.029 286 Y CA -1.599 56.514 58.100 0.020 0.000 1.080 286 Y CB 0.756 39.235 38.460 0.031 0.000 1.284 286 Y HN -0.244 nan 8.280 nan 0.000 0.485 287 T N 1.509 116.191 114.554 0.213 0.000 2.913 287 T HA 0.104 4.454 4.350 -0.000 0.000 0.287 287 T C 1.278 176.054 174.700 0.127 0.000 1.008 287 T CA -0.875 61.304 62.100 0.131 0.000 1.067 287 T CB 1.075 69.999 68.868 0.093 0.000 0.996 287 T HN 0.597 nan 8.240 nan 0.000 0.513 288 K N 1.760 122.224 120.400 0.107 0.000 2.113 288 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 288 K C 2.068 178.710 176.600 0.070 0.000 1.047 288 K CA 1.699 58.044 56.287 0.097 0.000 0.928 288 K CB -0.118 32.433 32.500 0.084 0.000 0.716 288 K HN 0.571 nan 8.250 nan 0.000 0.446 289 K N 0.689 121.125 120.400 0.060 0.000 2.002 289 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 289 K C 2.225 178.843 176.600 0.030 0.000 1.048 289 K CA 1.608 57.920 56.287 0.042 0.000 0.930 289 K CB -0.047 32.476 32.500 0.037 0.000 0.714 289 K HN 0.210 nan 8.250 nan 0.000 0.438 290 Q N 0.095 119.918 119.800 0.039 0.000 2.061 290 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 290 Q C 2.144 178.124 176.000 -0.034 0.000 0.984 290 Q CA 1.909 57.716 55.803 0.006 0.000 0.846 290 Q CB -0.076 28.682 28.738 0.034 0.000 0.902 290 Q HN 0.182 nan 8.270 nan 0.000 0.421 291 V N 0.578 120.489 119.914 -0.005 0.000 2.343 291 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 291 V C 2.057 178.130 176.094 -0.035 0.000 1.051 291 V CA 1.239 63.522 62.300 -0.028 0.000 1.036 291 V CB -0.369 31.482 31.823 0.046 0.000 0.654 291 V HN 0.288 nan 8.190 nan 0.000 0.451 292 L N -0.566 120.656 121.223 -0.002 0.000 2.156 292 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 292 L C 2.436 179.316 176.870 0.017 0.000 1.095 292 L CA 1.589 56.432 54.840 0.004 0.000 0.770 292 L CB -0.981 41.093 42.059 0.026 0.000 0.914 292 L HN 0.196 nan 8.230 nan 0.000 0.439 293 R N -1.379 119.123 120.500 0.004 0.000 2.092 293 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 293 R C 2.095 178.391 176.300 -0.006 0.000 1.119 293 R CA 1.295 57.392 56.100 -0.004 0.000 0.970 293 R CB -0.284 30.001 30.300 -0.026 0.000 0.864 293 R HN 0.226 nan 8.270 nan 0.000 0.440 294 M N 0.352 119.921 119.600 -0.052 0.000 2.288 294 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 294 M C 1.759 177.992 176.300 -0.112 0.000 1.072 294 M CA 1.573 56.813 55.300 -0.100 0.000 1.132 294 M CB -0.083 32.409 32.600 -0.179 0.000 1.386 294 M HN 0.189 nan 8.290 nan 0.000 0.432 295 E N -1.217 118.929 120.200 -0.089 0.000 2.077 295 E HA -0.309 4.041 4.350 -0.000 0.000 0.193 295 E C 1.960 178.506 176.600 -0.090 0.000 0.989 295 E CA 1.768 58.098 56.400 -0.116 0.000 0.800 295 E CB -0.320 29.320 29.700 -0.099 0.000 0.746 295 E HN 0.794 nan 8.360 nan 0.000 0.452 296 H N -0.411 118.596 119.070 -0.105 0.000 2.293 296 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 296 H C 2.202 177.487 175.328 -0.071 0.000 1.082 296 H CA 1.679 57.682 56.048 -0.076 0.000 1.308 296 H CB -0.050 29.697 29.762 -0.024 0.000 1.375 296 H HN 0.214 nan 8.280 nan 0.000 0.495 297 L N 0.207 121.540 121.223 0.184 0.000 2.042 297 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 297 L C 2.269 179.239 176.870 0.166 0.000 1.076 297 L CA 1.296 56.241 54.840 0.175 0.000 0.749 297 L CB -0.644 41.506 42.059 0.152 0.000 0.893 297 L HN 0.256 nan 8.230 nan 0.000 0.432 298 V N -0.548 119.375 119.914 0.015 0.000 2.343 298 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 298 V C 2.586 178.609 176.094 -0.119 0.000 1.051 298 V CA 1.841 64.124 62.300 -0.029 0.000 1.036 298 V CB -0.549 31.103 31.823 -0.286 0.000 0.654 298 V HN 0.424 nan 8.190 nan 0.000 0.451 299 L N -0.068 120.982 121.223 -0.288 0.000 2.012 299 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 299 L C 2.649 179.298 176.870 -0.368 0.000 1.073 299 L CA 2.165 56.658 54.840 -0.580 0.000 0.748 299 L CB -0.632 40.875 42.059 -0.920 0.000 0.891 299 L HN 0.343 nan 8.230 nan 0.000 0.431 300 K N 0.107 120.432 120.400 -0.125 0.000 1.991 300 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 300 K C 2.009 178.621 176.600 0.020 0.000 1.049 300 K CA 1.905 58.210 56.287 0.030 0.000 0.932 300 K CB -0.133 32.441 32.500 0.123 0.000 0.717 300 K HN 0.082 nan 8.250 nan 0.000 0.441 301 V N 1.721 121.657 119.914 0.038 0.000 2.332 301 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 301 V C 2.172 178.256 176.094 -0.016 0.000 1.055 301 V CA 1.569 63.870 62.300 0.002 0.000 1.038 301 V CB -0.272 31.552 31.823 0.001 0.000 0.651 301 V HN 0.351 nan 8.190 nan 0.000 0.450 302 L N 0.599 121.802 121.223 -0.032 0.000 2.591 302 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 302 L C 1.303 178.133 176.870 -0.067 0.000 1.133 302 L CA 0.799 55.593 54.840 -0.076 0.000 0.880 302 L CB -0.789 41.167 42.059 -0.172 0.000 1.033 302 L HN 0.698 nan 8.230 nan 0.000 0.450 303 T N -3.674 110.865 114.554 -0.024 0.000 3.795 303 T HA -0.332 4.018 4.350 -0.000 0.000 0.370 303 T C 0.420 175.233 174.700 0.189 0.000 0.761 303 T CA 0.670 62.827 62.100 0.096 0.000 1.923 303 T CB -2.721 66.190 68.868 0.072 0.000 1.795 303 T HN 0.361 nan 8.240 nan 0.000 0.762 304 F N -1.226 118.665 119.950 -0.099 0.000 2.973 304 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 304 F C 0.602 176.335 175.800 -0.111 0.000 0.737 304 F CA 1.338 59.273 58.000 -0.108 0.000 1.151 304 F CB -1.376 37.582 39.000 -0.069 0.000 1.440 304 F HN 0.522 nan 8.300 nan 0.000 0.367 305 D N 1.911 122.301 120.400 -0.017 0.000 2.522 305 D HA 0.302 4.942 4.640 -0.000 0.000 0.218 305 D C 1.194 177.399 176.300 -0.159 0.000 1.149 305 D CA -0.028 53.949 54.000 -0.039 0.000 0.981 305 D CB 0.284 41.076 40.800 -0.014 0.000 1.041 305 D HN 0.335 nan 8.370 nan 0.000 0.518 306 L N 0.240 121.322 121.223 -0.235 0.000 2.616 306 L HA 0.193 4.533 4.340 -0.000 0.000 0.229 306 L C 1.425 177.961 176.870 -0.557 0.000 1.110 306 L CA 0.042 54.612 54.840 -0.451 0.000 0.884 306 L CB 0.306 42.034 42.059 -0.552 0.000 1.115 306 L HN 0.144 nan 8.230 nan 0.000 0.481 307 A N 1.290 123.879 122.820 -0.385 0.000 3.135 307 A HA 0.558 4.878 4.320 -0.000 0.000 0.253 307 A C 0.810 178.346 177.584 -0.081 0.000 1.638 307 A CA -0.171 51.706 52.037 -0.265 0.000 1.295 307 A CB -0.683 18.403 19.000 0.143 0.000 1.106 307 A HN 0.214 nan 8.150 nan 0.000 0.648 308 A N 1.387 124.156 122.820 -0.085 0.000 2.340 308 A HA 0.634 4.954 4.320 -0.000 0.000 0.268 308 A C -2.531 175.049 177.584 -0.007 0.000 1.100 308 A CA -1.439 50.591 52.037 -0.011 0.000 0.803 308 A CB -0.049 18.978 19.000 0.044 0.000 1.043 308 A HN 0.394 nan 8.150 nan 0.000 0.488 309 P HA 0.287 nan 4.420 nan 0.000 0.271 309 P C -0.055 177.289 177.300 0.073 0.000 1.216 309 P CA 0.215 63.320 63.100 0.009 0.000 0.776 309 P CB 0.945 32.684 31.700 0.064 0.000 0.881 310 T N -1.899 112.691 114.554 0.060 0.000 2.916 310 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 310 T C 0.969 175.749 174.700 0.134 0.000 1.064 310 T CA -0.738 61.418 62.100 0.093 0.000 1.011 310 T CB 0.645 69.524 68.868 0.018 0.000 1.152 310 T HN -0.047 nan 8.240 nan 0.000 0.510 311 V N 1.535 121.532 119.914 0.138 0.000 2.332 311 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 311 V C 2.845 178.885 176.094 -0.091 0.000 1.055 311 V CA 2.432 64.785 62.300 0.088 0.000 1.038 311 V CB -1.290 30.619 31.823 0.144 0.000 0.651 311 V HN 0.987 nan 8.190 nan 0.000 0.450 312 N N 0.155 118.633 118.700 -0.370 0.000 2.037 312 N HA -0.262 4.478 4.740 -0.000 0.000 0.196 312 N C 1.920 177.273 175.510 -0.263 0.000 1.034 312 N CA 2.218 55.016 53.050 -0.421 0.000 0.861 312 N CB -0.255 37.855 38.487 -0.628 0.000 1.039 312 N HN 0.582 nan 8.380 nan 0.000 0.427 313 Q N -1.347 118.322 119.800 -0.220 0.000 2.030 313 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 313 Q C 1.960 177.733 176.000 -0.378 0.000 0.986 313 Q CA 1.723 57.365 55.803 -0.268 0.000 0.843 313 Q CB -0.261 28.296 28.738 -0.302 0.000 0.904 313 Q HN 0.415 nan 8.270 nan 0.000 0.420 314 F N 0.449 120.187 119.950 -0.353 0.000 2.171 314 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 314 F C 2.010 177.232 175.800 -0.964 0.000 1.090 314 F CA 0.947 58.573 58.000 -0.624 0.000 1.293 314 F CB -0.236 38.422 39.000 -0.570 0.000 1.013 314 F HN 0.056 nan 8.300 nan 0.000 0.486 315 L N -0.799 120.114 121.223 -0.517 0.000 2.042 315 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 315 L C 2.414 178.677 176.870 -1.010 0.000 1.076 315 L CA 1.745 56.142 54.840 -0.739 0.000 0.749 315 L CB -1.084 40.611 42.059 -0.608 0.000 0.893 315 L HN 0.130 nan 8.230 nan 0.000 0.432 316 T N -1.087 113.118 114.554 -0.582 0.000 2.684 316 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 316 T C 1.907 176.528 174.700 -0.132 0.000 1.036 316 T CA 1.168 63.103 62.100 -0.274 0.000 1.148 316 T CB -0.121 68.679 68.868 -0.115 0.000 0.863 316 T HN 0.329 nan 8.240 nan 0.000 0.436 317 Q N 0.119 119.809 119.800 -0.184 0.000 2.050 317 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 317 Q C 2.192 178.262 176.000 0.117 0.000 0.980 317 Q CA 1.433 57.236 55.803 -0.001 0.000 0.840 317 Q CB -0.578 28.106 28.738 -0.091 0.000 0.898 317 Q HN 0.599 nan 8.270 nan 0.000 0.424 318 Y N -0.468 119.726 120.300 -0.177 0.000 2.333 318 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 318 Y C 2.108 177.845 175.900 -0.271 0.000 1.144 318 Y CA -0.027 57.859 58.100 -0.356 0.000 1.228 318 Y CB -0.699 37.444 38.460 -0.528 0.000 0.985 318 Y HN 0.044 nan 8.280 nan 0.000 0.542 319 F N -0.390 119.526 119.950 -0.057 0.000 2.293 319 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 319 F C 2.045 177.889 175.800 0.073 0.000 1.086 319 F CA 0.458 58.458 58.000 0.001 0.000 1.375 319 F CB -1.226 37.824 39.000 0.083 0.000 1.045 319 F HN 0.050 nan 8.300 nan 0.000 0.516 320 L N -1.187 120.216 121.223 0.300 0.000 2.201 320 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 320 L C 1.902 178.831 176.870 0.098 0.000 1.105 320 L CA 1.052 55.991 54.840 0.166 0.000 0.775 320 L CB -0.773 41.341 42.059 0.092 0.000 0.913 320 L HN 0.229 nan 8.230 nan 0.000 0.440 321 H N -0.306 118.776 119.070 0.020 0.000 2.543 321 H HA 0.038 4.594 4.556 -0.000 0.000 0.269 321 H C 0.653 176.016 175.328 0.058 0.000 1.005 321 H CA -0.147 55.893 56.048 -0.013 0.000 1.146 321 H CB 0.324 30.039 29.762 -0.078 0.000 1.353 321 H HN 0.385 nan 8.280 nan 0.000 0.595 322 Q N 1.933 121.873 119.800 0.233 0.000 2.344 322 Q HA 0.007 4.347 4.340 -0.000 0.000 0.253 322 Q C 0.648 176.725 176.000 0.128 0.000 1.050 322 Q CA -0.333 55.632 55.803 0.271 0.000 0.912 322 Q CB 0.713 29.642 28.738 0.320 0.000 1.258 322 Q HN 0.472 nan 8.270 nan 0.000 0.443 323 Q N 3.099 122.956 119.800 0.096 0.000 1.942 323 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 323 Q C -1.187 174.831 176.000 0.029 0.000 0.987 323 Q CA 0.832 56.658 55.803 0.037 0.000 0.844 323 Q CB -0.817 27.936 28.738 0.025 0.000 0.911 323 Q HN 0.602 nan 8.270 nan 0.000 0.423 324 P HA 0.195 nan 4.420 nan 0.000 0.277 324 P C -1.561 175.754 177.300 0.024 0.000 1.354 324 P CA 0.024 63.134 63.100 0.017 0.000 0.891 324 P CB 0.851 32.556 31.700 0.008 0.000 1.058 325 A N 3.749 126.579 122.820 0.016 0.000 2.454 325 A HA 0.271 4.591 4.320 -0.000 0.000 0.260 325 A C 0.297 177.866 177.584 -0.025 0.000 1.106 325 A CA -0.055 51.987 52.037 0.007 0.000 0.780 325 A CB -0.307 18.696 19.000 0.005 0.000 1.044 325 A HN 0.557 nan 8.150 nan 0.000 0.498 326 N N 2.138 120.809 118.700 -0.049 0.000 2.410 326 N HA 0.166 4.906 4.740 -0.000 0.000 0.287 326 N C 0.254 175.696 175.510 -0.113 0.000 1.044 326 N CA -0.512 52.493 53.050 -0.074 0.000 0.881 326 N CB 1.608 40.060 38.487 -0.058 0.000 1.405 326 N HN 0.454 nan 8.380 nan 0.000 0.490 327 C N 2.733 121.951 119.300 -0.137 0.000 2.464 327 C HA 0.084 4.544 4.460 -0.000 0.000 0.278 327 C C 2.297 177.204 174.990 -0.139 0.000 1.375 327 C CA 0.398 59.339 59.018 -0.129 0.000 1.761 327 C CB -0.378 27.291 27.740 -0.118 0.000 1.944 327 C HN 0.711 nan 8.230 nan 0.000 0.509 328 K N 0.601 120.867 120.400 -0.223 0.000 2.097 328 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 328 K C 1.905 178.512 176.600 0.012 0.000 1.050 328 K CA 1.034 57.264 56.287 -0.094 0.000 0.938 328 K CB -0.180 32.255 32.500 -0.109 0.000 0.718 328 K HN 0.320 nan 8.250 nan 0.000 0.442 329 V N 1.906 121.801 119.914 -0.031 0.000 2.343 329 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 329 V C 1.963 178.081 176.094 0.039 0.000 1.051 329 V CA 1.785 64.082 62.300 -0.005 0.000 1.036 329 V CB -0.395 31.403 31.823 -0.041 0.000 0.654 329 V HN 0.341 nan 8.190 nan 0.000 0.451 330 E N 0.070 120.210 120.200 -0.100 0.000 2.077 330 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 330 E C 2.431 179.174 176.600 0.237 0.000 0.989 330 E CA 1.606 57.888 56.400 -0.196 0.000 0.800 330 E CB -0.243 29.173 29.700 -0.473 0.000 0.746 330 E HN 0.518 nan 8.360 nan 0.000 0.452 331 S N 1.144 117.011 115.700 0.279 0.000 2.356 331 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 331 S C 1.945 176.747 174.600 0.337 0.000 1.032 331 S CA 0.804 59.265 58.200 0.435 0.000 1.005 331 S CB -0.234 63.283 63.200 0.528 0.000 0.867 331 S HN 0.129 nan 8.310 nan 0.000 0.449 332 L N 1.670 123.032 121.223 0.231 0.000 2.083 332 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 332 L C 2.287 179.241 176.870 0.141 0.000 1.083 332 L CA 1.717 56.655 54.840 0.165 0.000 0.752 332 L CB -0.953 41.171 42.059 0.109 0.000 0.899 332 L HN 0.247 nan 8.230 nan 0.000 0.433 333 A N -1.009 121.946 122.820 0.225 0.000 1.873 333 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 333 A C 2.190 179.895 177.584 0.203 0.000 1.186 333 A CA 1.823 54.023 52.037 0.271 0.000 0.616 333 A CB -0.494 18.859 19.000 0.588 0.000 0.823 333 A HN 0.417 nan 8.150 nan 0.000 0.442 334 M N -1.337 118.439 119.600 0.294 0.000 2.089 334 M HA -0.176 4.303 4.480 -0.000 0.000 0.257 334 M C 2.121 178.374 176.300 -0.079 0.000 1.071 334 M CA 1.607 57.030 55.300 0.205 0.000 1.096 334 M CB -1.509 31.317 32.600 0.375 0.000 1.330 334 M HN 0.576 nan 8.290 nan 0.000 0.403 335 F N 1.075 120.726 119.950 -0.498 0.000 2.102 335 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 335 F C 2.084 177.548 175.800 -0.559 0.000 1.105 335 F CA 1.428 58.806 58.000 -1.038 0.000 1.239 335 F CB -0.563 37.881 39.000 -0.926 0.000 0.991 335 F HN 0.012 nan 8.300 nan 0.000 0.474 336 L N -0.115 120.774 121.223 -0.557 0.000 2.046 336 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 336 L C 2.773 179.372 176.870 -0.452 0.000 1.077 336 L CA 1.362 55.839 54.840 -0.605 0.000 0.747 336 L CB -1.634 40.198 42.059 -0.378 0.000 0.896 336 L HN 0.357 nan 8.230 nan 0.000 0.432 337 G N -0.618 108.029 108.800 -0.256 0.000 2.408 337 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 337 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 337 G C 1.478 176.275 174.900 -0.172 0.000 1.150 337 G CA 0.599 45.610 45.100 -0.149 0.000 0.776 337 G HN 0.384 nan 8.290 nan 0.000 0.542 338 E N -0.164 119.911 120.200 -0.207 0.000 2.150 338 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 338 E C 2.467 178.852 176.600 -0.358 0.000 0.985 338 E CA 0.231 56.495 56.400 -0.226 0.000 0.814 338 E CB -0.165 29.453 29.700 -0.138 0.000 0.752 338 E HN 0.413 nan 8.360 nan 0.000 0.466 339 L N 0.682 121.598 121.223 -0.511 0.000 2.131 339 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 339 L C 2.573 179.168 176.870 -0.457 0.000 1.092 339 L CA 1.359 55.891 54.840 -0.513 0.000 0.759 339 L CB -0.437 41.227 42.059 -0.659 0.000 0.903 339 L HN 0.263 nan 8.230 nan 0.000 0.435 340 S N -0.427 114.933 115.700 -0.566 0.000 2.453 340 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 340 S C 1.872 176.248 174.600 -0.373 0.000 1.005 340 S CA 0.424 58.128 58.200 -0.828 0.000 0.949 340 S CB -0.450 62.117 63.200 -1.055 0.000 0.774 340 S HN 0.386 nan 8.310 nan 0.000 0.510 341 L N 0.670 121.720 121.223 -0.289 0.000 2.187 341 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 341 L C 2.369 179.186 176.870 -0.088 0.000 1.100 341 L CA 0.876 55.603 54.840 -0.187 0.000 0.765 341 L CB -0.571 41.324 42.059 -0.273 0.000 0.904 341 L HN 0.344 nan 8.230 nan 0.000 0.437 342 I N -0.682 119.826 120.570 -0.104 0.000 2.353 342 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 342 I C 0.296 176.452 176.117 0.066 0.000 1.119 342 I CA 1.145 62.422 61.300 -0.038 0.000 1.417 342 I CB -0.522 37.392 38.000 -0.143 0.000 1.078 342 I HN 0.185 nan 8.210 nan 0.000 0.421 343 D N 1.272 121.746 120.400 0.123 0.000 2.472 343 D HA 0.358 4.998 4.640 -0.000 0.000 0.234 343 D C 1.170 177.591 176.300 0.202 0.000 1.088 343 D CA -0.030 54.091 54.000 0.201 0.000 0.882 343 D CB 1.812 42.785 40.800 0.287 0.000 1.037 343 D HN -0.011 nan 8.370 nan 0.000 0.520 344 A N 2.235 125.120 122.820 0.108 0.000 1.948 344 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 344 A C 1.030 178.621 177.584 0.013 0.000 1.177 344 A CA 1.205 53.277 52.037 0.059 0.000 0.636 344 A CB -0.026 18.961 19.000 -0.022 0.000 0.815 344 A HN 0.384 nan 8.150 nan 0.000 0.449 345 D N -1.330 119.064 120.400 -0.010 0.000 2.329 345 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 345 D C -1.823 174.430 176.300 -0.079 0.000 1.088 345 D CA -2.113 51.848 54.000 -0.066 0.000 0.835 345 D CB 1.523 42.279 40.800 -0.073 0.000 1.078 345 D HN 0.081 nan 8.370 nan 0.000 0.495 346 P HA 0.026 nan 4.420 nan 0.000 0.264 346 P C 0.702 177.847 177.300 -0.259 0.000 1.259 346 P CA 0.139 63.065 63.100 -0.289 0.000 0.841 346 P CB 0.221 31.733 31.700 -0.313 0.000 1.232 347 Y N -0.095 120.267 120.300 0.104 0.000 2.421 347 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 347 Y C 2.141 178.102 175.900 0.101 0.000 1.136 347 Y CA 0.505 58.717 58.100 0.186 0.000 1.255 347 Y CB -1.121 37.404 38.460 0.108 0.000 0.991 347 Y HN -0.141 nan 8.280 nan 0.000 0.552 348 L N 0.885 122.177 121.223 0.115 0.000 2.447 348 L HA -0.187 4.153 4.340 -0.000 0.000 0.225 348 L C 2.057 178.918 176.870 -0.015 0.000 1.148 348 L CA 1.621 56.498 54.840 0.062 0.000 0.808 348 L CB -0.555 41.515 42.059 0.017 0.000 0.928 348 L HN 0.290 nan 8.230 nan 0.000 0.448 349 K N -2.844 117.473 120.400 -0.139 0.000 2.358 349 K HA 0.042 4.362 4.320 -0.000 0.000 0.197 349 K C -0.536 175.820 176.600 -0.407 0.000 1.025 349 K CA -0.210 55.905 56.287 -0.288 0.000 1.104 349 K CB 0.149 32.405 32.500 -0.406 0.000 0.855 349 K HN 0.044 nan 8.250 nan 0.000 0.531 350 Y N 1.237 121.527 120.300 -0.017 0.000 2.446 350 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 350 Y C 0.269 176.157 175.900 -0.020 0.000 1.055 350 Y CA -1.253 56.830 58.100 -0.029 0.000 1.101 350 Y CB 1.315 39.772 38.460 -0.004 0.000 1.221 350 Y HN -0.174 nan 8.280 nan 0.000 0.460 351 L N 4.384 125.674 121.223 0.111 0.000 2.439 351 L HA 0.161 4.501 4.340 -0.000 0.000 0.269 351 L C -1.470 175.399 176.870 -0.001 0.000 1.179 351 L CA -1.524 53.336 54.840 0.032 0.000 0.828 351 L CB 0.619 42.669 42.059 -0.015 0.000 1.106 351 L HN 0.476 nan 8.230 nan 0.000 0.467 352 P HA -0.221 nan 4.420 nan 0.000 0.216 352 P C 1.648 178.806 177.300 -0.238 0.000 1.157 352 P CA 1.693 64.775 63.100 -0.030 0.000 0.880 352 P CB 0.079 31.840 31.700 0.101 0.000 0.791 353 S N -1.365 113.925 115.700 -0.684 0.000 2.400 353 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 353 S C 1.962 176.523 174.600 -0.064 0.000 1.025 353 S CA 1.677 59.354 58.200 -0.872 0.000 0.993 353 S CB -1.692 60.930 63.200 -0.963 0.000 0.808 353 S HN -0.024 nan 8.310 nan 0.000 0.478 354 V N 1.807 121.637 119.914 -0.141 0.000 2.346 354 V HA 0.031 4.151 4.120 -0.000 0.000 0.244 354 V C 2.458 178.435 176.094 -0.195 0.000 1.037 354 V CA 1.415 63.553 62.300 -0.269 0.000 1.029 354 V CB -0.624 31.012 31.823 -0.311 0.000 0.663 354 V HN 0.473 nan 8.190 nan 0.000 0.454 355 I N 0.697 121.198 120.570 -0.115 0.000 2.208 355 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 355 I C 2.685 178.785 176.117 -0.029 0.000 1.097 355 I CA 1.525 62.768 61.300 -0.096 0.000 1.363 355 I CB -0.588 37.395 38.000 -0.028 0.000 1.051 355 I HN 0.310 nan 8.210 nan 0.000 0.413 356 A N 1.052 123.902 122.820 0.050 0.000 1.883 356 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 356 A C 2.463 180.274 177.584 0.379 0.000 1.186 356 A CA 2.051 54.207 52.037 0.198 0.000 0.624 356 A CB -1.489 17.606 19.000 0.157 0.000 0.822 356 A HN 0.458 nan 8.150 nan 0.000 0.444 357 G N -0.588 108.386 108.800 0.291 0.000 2.446 357 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 357 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 357 G C 1.777 176.537 174.900 -0.232 0.000 1.168 357 G CA 1.672 46.685 45.100 -0.145 0.000 0.771 357 G HN 0.841 nan 8.290 nan 0.000 0.551 358 A N 1.235 123.932 122.820 -0.205 0.000 1.877 358 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 358 A C 2.852 180.449 177.584 0.022 0.000 1.186 358 A CA 2.491 54.441 52.037 -0.145 0.000 0.620 358 A CB -0.930 17.956 19.000 -0.191 0.000 0.822 358 A HN 0.866 nan 8.150 nan 0.000 0.443 359 A N -1.366 121.490 122.820 0.059 0.000 1.902 359 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 359 A C 2.049 179.780 177.584 0.245 0.000 1.181 359 A CA 1.705 53.797 52.037 0.093 0.000 0.623 359 A CB -0.709 18.332 19.000 0.069 0.000 0.818 359 A HN 0.642 nan 8.150 nan 0.000 0.443 360 F N 0.248 120.349 119.950 0.253 0.000 2.102 360 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 360 F C 2.219 178.233 175.800 0.357 0.000 1.105 360 F CA 2.169 60.409 58.000 0.400 0.000 1.239 360 F CB -0.815 38.544 39.000 0.599 0.000 0.991 360 F HN 0.519 nan 8.300 nan 0.000 0.474 361 H N -0.443 118.729 119.070 0.170 0.000 2.321 361 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 361 H C 2.111 177.445 175.328 0.011 0.000 1.087 361 H CA 2.266 58.348 56.048 0.057 0.000 1.319 361 H CB -0.605 29.184 29.762 0.044 0.000 1.379 361 H HN 0.282 nan 8.280 nan 0.000 0.501 362 L N 0.462 121.682 121.223 -0.005 0.000 2.046 362 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 362 L C 2.459 179.324 176.870 -0.009 0.000 1.077 362 L CA 1.996 56.825 54.840 -0.020 0.000 0.747 362 L CB -1.343 40.747 42.059 0.052 0.000 0.896 362 L HN 0.451 nan 8.230 nan 0.000 0.432 363 A N -0.837 121.971 122.820 -0.020 0.000 1.855 363 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 363 A C 2.242 179.785 177.584 -0.069 0.000 1.191 363 A CA 1.789 53.821 52.037 -0.008 0.000 0.613 363 A CB -1.082 17.950 19.000 0.053 0.000 0.829 363 A HN 0.441 nan 8.150 nan 0.000 0.442 364 L N -1.697 119.406 121.223 -0.200 0.000 2.079 364 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 364 L C 2.288 179.076 176.870 -0.136 0.000 1.081 364 L CA 2.282 56.976 54.840 -0.245 0.000 0.752 364 L CB -0.764 41.017 42.059 -0.463 0.000 0.896 364 L HN 0.535 nan 8.230 nan 0.000 0.433 365 Y N -0.496 119.613 120.300 -0.318 0.000 2.263 365 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 365 Y C 2.378 178.200 175.900 -0.130 0.000 1.130 365 Y CA 1.985 59.923 58.100 -0.270 0.000 1.179 365 Y CB -0.474 37.725 38.460 -0.434 0.000 0.998 365 Y HN 0.177 nan 8.280 nan 0.000 0.532 366 T N -0.874 113.644 114.554 -0.059 0.000 2.857 366 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 366 T C 1.993 176.647 174.700 -0.077 0.000 1.048 366 T CA 1.538 63.607 62.100 -0.052 0.000 1.139 366 T CB -0.459 68.490 68.868 0.136 0.000 0.874 366 T HN 0.149 nan 8.240 nan 0.000 0.455 367 V N 1.674 121.552 119.914 -0.060 0.000 2.535 367 V HA -0.015 4.105 4.120 -0.000 0.000 0.246 367 V C 2.597 178.642 176.094 -0.082 0.000 1.045 367 V CA 1.871 64.139 62.300 -0.054 0.000 1.058 367 V CB -0.357 31.442 31.823 -0.039 0.000 0.689 367 V HN 0.701 nan 8.190 nan 0.000 0.461 368 T N -4.457 110.036 114.554 -0.102 0.000 3.016 368 T HA 0.362 4.712 4.350 -0.000 0.000 0.271 368 T C 1.518 176.151 174.700 -0.112 0.000 0.968 368 T CA 1.002 63.048 62.100 -0.090 0.000 0.891 368 T CB 0.995 69.825 68.868 -0.064 0.000 1.149 368 T HN 0.834 nan 8.240 nan 0.000 0.524 369 G N 1.616 110.299 108.800 -0.194 0.000 2.220 369 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.269 369 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.269 369 G C 0.081 174.968 174.900 -0.022 0.000 0.977 369 G CA 0.581 45.525 45.100 -0.261 0.000 0.634 369 G HN 0.727 nan 8.290 nan 0.000 0.539 370 Q N 0.106 119.910 119.800 0.006 0.000 2.500 370 Q HA 0.615 4.955 4.340 -0.000 0.000 0.215 370 Q C 0.192 176.275 176.000 0.138 0.000 1.062 370 Q CA 0.532 56.377 55.803 0.069 0.000 0.996 370 Q CB 0.695 29.449 28.738 0.026 0.000 1.239 370 Q HN 0.315 nan 8.270 nan 0.000 0.578 371 S N -0.825 114.978 115.700 0.172 0.000 2.632 371 S HA 0.235 4.705 4.470 -0.000 0.000 0.289 371 S C -1.396 173.437 174.600 0.388 0.000 1.115 371 S CA -0.834 57.555 58.200 0.314 0.000 0.889 371 S CB 0.831 64.254 63.200 0.372 0.000 1.116 371 S HN 0.641 nan 8.310 nan 0.000 0.486 372 W N 5.583 127.147 121.300 0.441 0.000 2.639 372 W HA -0.025 4.635 4.660 -0.000 0.000 0.361 372 W C -2.519 174.089 176.519 0.149 0.000 1.204 372 W CA -0.486 57.005 57.345 0.244 0.000 1.221 372 W CB -0.047 29.448 29.460 0.058 0.000 1.261 372 W HN 0.341 nan 8.180 nan 0.000 0.586 373 P HA -0.051 nan 4.420 nan 0.000 0.272 373 P C 0.348 177.491 177.300 -0.262 0.000 1.230 373 P CA 0.302 63.317 63.100 -0.141 0.000 0.788 373 P CB 0.990 32.659 31.700 -0.051 0.000 0.949 374 E N 1.581 121.712 120.200 -0.115 0.000 2.077 374 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 374 E C 1.903 178.431 176.600 -0.119 0.000 0.989 374 E CA 2.172 58.517 56.400 -0.092 0.000 0.800 374 E CB -0.789 28.891 29.700 -0.034 0.000 0.746 374 E HN 0.486 nan 8.360 nan 0.000 0.452 375 S N -0.139 115.507 115.700 -0.090 0.000 2.383 375 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 375 S C 2.079 176.618 174.600 -0.103 0.000 1.030 375 S CA 1.241 59.431 58.200 -0.016 0.000 1.002 375 S CB -0.493 62.764 63.200 0.095 0.000 0.829 375 S HN 0.294 nan 8.310 nan 0.000 0.467 376 L N 0.468 121.467 121.223 -0.373 0.000 2.209 376 L HA 0.160 4.500 4.340 -0.000 0.000 0.207 376 L C 2.457 179.025 176.870 -0.503 0.000 1.094 376 L CA 0.616 55.041 54.840 -0.692 0.000 0.790 376 L CB -0.452 40.794 42.059 -1.354 0.000 0.932 376 L HN 0.294 nan 8.230 nan 0.000 0.447 377 I N -0.310 120.021 120.570 -0.397 0.000 2.163 377 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 377 I C 2.729 178.823 176.117 -0.038 0.000 1.085 377 I CA 1.386 62.656 61.300 -0.049 0.000 1.347 377 I CB -0.337 37.667 38.000 0.007 0.000 1.044 377 I HN 0.221 nan 8.210 nan 0.000 0.408 378 R N 0.715 121.171 120.500 -0.072 0.000 2.073 378 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 378 R C 2.389 178.650 176.300 -0.066 0.000 1.134 378 R CA 1.448 57.523 56.100 -0.042 0.000 0.952 378 R CB -0.371 29.915 30.300 -0.024 0.000 0.850 378 R HN 0.320 nan 8.270 nan 0.000 0.433 379 K N 0.493 120.816 120.400 -0.130 0.000 2.026 379 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 379 K C 1.876 178.340 176.600 -0.226 0.000 1.048 379 K CA 2.027 58.193 56.287 -0.203 0.000 0.929 379 K CB 0.017 32.286 32.500 -0.384 0.000 0.713 379 K HN 0.305 nan 8.250 nan 0.000 0.439 380 T N -4.292 110.137 114.554 -0.208 0.000 3.037 380 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 380 T C 1.420 175.928 174.700 -0.320 0.000 1.073 380 T CA 0.621 62.580 62.100 -0.234 0.000 1.091 380 T CB 0.405 69.135 68.868 -0.229 0.000 0.935 380 T HN 0.402 nan 8.240 nan 0.000 0.488 381 G N 0.934 109.670 108.800 -0.107 0.000 2.189 381 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 381 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 381 G C -0.209 174.777 174.900 0.143 0.000 0.975 381 G CA 0.321 45.417 45.100 -0.006 0.000 0.644 381 G HN 0.605 nan 8.290 nan 0.000 0.537 382 Y N 2.119 122.525 120.300 0.177 0.000 2.359 382 Y HA 0.528 5.078 4.550 -0.000 0.000 0.334 382 Y C 1.350 177.398 175.900 0.247 0.000 1.058 382 Y CA -0.739 57.447 58.100 0.144 0.000 1.244 382 Y CB 0.654 39.156 38.460 0.070 0.000 1.187 382 Y HN 0.304 nan 8.280 nan 0.000 0.510 383 T N -0.367 114.343 114.554 0.260 0.000 2.927 383 T HA 0.271 4.621 4.350 -0.000 0.000 0.281 383 T C 0.978 175.675 174.700 -0.005 0.000 0.998 383 T CA -0.868 61.347 62.100 0.193 0.000 1.019 383 T CB 1.230 70.162 68.868 0.105 0.000 1.061 383 T HN 0.443 nan 8.240 nan 0.000 0.518 384 L N 0.492 121.714 121.223 -0.002 0.000 2.127 384 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 384 L C 2.505 179.249 176.870 -0.209 0.000 1.089 384 L CA 1.830 56.537 54.840 -0.222 0.000 0.757 384 L CB -1.213 40.748 42.059 -0.163 0.000 0.899 384 L HN 0.914 nan 8.230 nan 0.000 0.434 385 E N -0.752 119.385 120.200 -0.104 0.000 2.072 385 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 385 E C 2.395 178.932 176.600 -0.104 0.000 0.985 385 E CA 1.410 57.758 56.400 -0.087 0.000 0.801 385 E CB -0.244 29.434 29.700 -0.038 0.000 0.750 385 E HN 0.627 nan 8.360 nan 0.000 0.452 386 S N -0.305 115.337 115.700 -0.097 0.000 2.402 386 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 386 S C 1.987 176.452 174.600 -0.225 0.000 1.021 386 S CA 0.899 59.028 58.200 -0.118 0.000 0.974 386 S CB -0.414 62.751 63.200 -0.059 0.000 0.800 386 S HN 0.316 nan 8.310 nan 0.000 0.484 387 L N 0.935 121.972 121.223 -0.311 0.000 2.418 387 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 387 L C 2.680 179.369 176.870 -0.303 0.000 1.125 387 L CA 0.732 55.327 54.840 -0.408 0.000 0.835 387 L CB -0.402 41.298 42.059 -0.599 0.000 0.953 387 L HN 0.376 nan 8.230 nan 0.000 0.454 388 K N 1.125 121.390 120.400 -0.226 0.000 2.020 388 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 388 K C -0.522 176.008 176.600 -0.117 0.000 1.050 388 K CA 1.780 57.968 56.287 -0.165 0.000 0.929 388 K CB -0.757 31.672 32.500 -0.119 0.000 0.714 388 K HN 0.141 nan 8.250 nan 0.000 0.443 389 P HA -0.165 nan 4.420 nan 0.000 0.215 389 P C 1.574 178.856 177.300 -0.030 0.000 1.153 389 P CA 1.122 64.219 63.100 -0.005 0.000 0.853 389 P CB -0.110 31.627 31.700 0.062 0.000 0.788 390 C N -1.305 117.862 119.300 -0.222 0.000 2.466 390 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 390 C C 2.495 177.291 174.990 -0.324 0.000 1.288 390 C CA 0.346 58.952 59.018 -0.686 0.000 1.722 390 C CB -1.957 25.172 27.740 -1.018 0.000 2.017 390 C HN 0.071 nan 8.230 nan 0.000 0.488 391 L N 1.082 122.167 121.223 -0.229 0.000 2.013 391 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 391 L C 2.467 179.332 176.870 -0.008 0.000 1.073 391 L CA 2.201 56.971 54.840 -0.116 0.000 0.753 391 L CB -0.851 41.119 42.059 -0.149 0.000 0.890 391 L HN 0.275 nan 8.230 nan 0.000 0.432 392 M N -1.112 118.482 119.600 -0.011 0.000 2.082 392 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 392 M C 2.032 178.377 176.300 0.074 0.000 1.069 392 M CA 1.646 56.980 55.300 0.057 0.000 1.102 392 M CB -1.501 31.114 32.600 0.025 0.000 1.336 392 M HN 0.273 nan 8.290 nan 0.000 0.404 393 D N 0.135 120.550 120.400 0.025 0.000 2.117 393 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 393 D C 2.096 178.485 176.300 0.149 0.000 0.987 393 D CA 0.989 55.006 54.000 0.028 0.000 0.829 393 D CB -0.156 40.595 40.800 -0.081 0.000 0.961 393 D HN 0.189 nan 8.370 nan 0.000 0.460 394 L N 0.452 121.775 121.223 0.166 0.000 2.093 394 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 394 L C 2.213 179.226 176.870 0.239 0.000 1.085 394 L CA 1.655 56.619 54.840 0.207 0.000 0.755 394 L CB -0.683 41.420 42.059 0.074 0.000 0.904 394 L HN 0.173 nan 8.230 nan 0.000 0.435 395 H N -1.712 117.430 119.070 0.119 0.000 2.353 395 H HA -0.214 4.342 4.556 -0.000 0.000 0.300 395 H C 2.122 177.538 175.328 0.147 0.000 1.090 395 H CA 1.409 57.554 56.048 0.162 0.000 1.327 395 H CB 0.472 30.298 29.762 0.107 0.000 1.383 395 H HN 0.331 nan 8.280 nan 0.000 0.508 396 Q N 0.155 120.000 119.800 0.075 0.000 2.050 396 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 396 Q C 2.349 178.385 176.000 0.060 0.000 0.980 396 Q CA 2.353 58.148 55.803 -0.014 0.000 0.840 396 Q CB -0.439 28.307 28.738 0.014 0.000 0.898 396 Q HN 0.412 nan 8.270 nan 0.000 0.424 397 T N -0.041 114.601 114.554 0.147 0.000 2.746 397 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 397 T C 1.306 176.116 174.700 0.184 0.000 1.039 397 T CA 1.360 63.561 62.100 0.169 0.000 1.142 397 T CB -0.541 68.445 68.868 0.196 0.000 0.866 397 T HN 0.311 nan 8.240 nan 0.000 0.444 398 Y N 1.964 122.286 120.300 0.038 0.000 2.145 398 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 398 Y C 2.069 178.015 175.900 0.075 0.000 1.145 398 Y CA 0.637 58.773 58.100 0.060 0.000 1.148 398 Y CB -0.992 37.546 38.460 0.131 0.000 0.981 398 Y HN 0.156 nan 8.280 nan 0.000 0.507 399 L N -0.029 121.205 121.223 0.020 0.000 2.042 399 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 399 L C 2.286 179.145 176.870 -0.018 0.000 1.076 399 L CA 1.986 56.758 54.840 -0.113 0.000 0.749 399 L CB -0.469 41.476 42.059 -0.190 0.000 0.893 399 L HN 0.087 nan 8.230 nan 0.000 0.432 400 K N -0.480 119.944 120.400 0.040 0.000 2.426 400 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 400 K C 2.091 178.764 176.600 0.122 0.000 1.028 400 K CA 0.512 56.838 56.287 0.064 0.000 1.047 400 K CB 0.050 32.589 32.500 0.065 0.000 0.821 400 K HN 0.230 nan 8.250 nan 0.000 0.513 401 A N 2.645 125.560 122.820 0.159 0.000 1.927 401 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 401 A C -0.574 177.124 177.584 0.190 0.000 1.185 401 A CA 1.509 53.664 52.037 0.196 0.000 0.639 401 A CB -1.386 17.778 19.000 0.274 0.000 0.820 401 A HN 0.167 nan 8.150 nan 0.000 0.451 402 P HA -0.087 nan 4.420 nan 0.000 0.226 402 P C 0.950 178.316 177.300 0.109 0.000 1.153 402 P CA 0.907 64.081 63.100 0.123 0.000 0.777 402 P CB 0.066 31.818 31.700 0.087 0.000 0.794 403 Q N -2.296 117.568 119.800 0.106 0.000 2.392 403 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 403 Q C 0.713 176.768 176.000 0.091 0.000 0.917 403 Q CA 0.334 56.182 55.803 0.076 0.000 0.939 403 Q CB -0.655 28.109 28.738 0.043 0.000 1.063 403 Q HN 0.456 nan 8.270 nan 0.000 0.516 404 H N 0.492 119.593 119.070 0.050 0.000 2.707 404 H HA 0.247 4.803 4.556 -0.000 0.000 0.359 404 H C 0.774 176.131 175.328 0.047 0.000 1.113 404 H CA 0.590 56.667 56.048 0.048 0.000 1.422 404 H CB 1.284 31.078 29.762 0.054 0.000 1.443 404 H HN 0.080 nan 8.280 nan 0.000 0.591 405 A N 4.433 127.294 122.820 0.069 0.000 1.969 405 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 405 A C 0.896 178.639 177.584 0.264 0.000 1.169 405 A CA 0.902 53.014 52.037 0.126 0.000 0.635 405 A CB 0.003 19.009 19.000 0.010 0.000 0.810 405 A HN 0.663 nan 8.150 nan 0.000 0.445 406 Q N -0.355 119.766 119.800 0.536 0.000 2.278 406 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 406 Q C 0.192 176.263 176.000 0.118 0.000 0.928 406 Q CA 0.001 55.945 55.803 0.235 0.000 0.932 406 Q CB 1.457 30.279 28.738 0.140 0.000 1.221 406 Q HN 0.341 nan 8.270 nan 0.000 0.434 407 Q N 0.482 120.344 119.800 0.103 0.000 2.140 407 Q HA 0.198 4.538 4.340 -0.000 0.000 0.227 407 Q C 0.728 176.789 176.000 0.101 0.000 0.798 407 Q CA 0.092 55.957 55.803 0.103 0.000 0.987 407 Q CB 0.920 29.723 28.738 0.108 0.000 1.161 407 Q HN 0.554 nan 8.270 nan 0.000 0.480 408 S N 1.050 116.802 115.700 0.087 0.000 2.400 408 S HA -0.045 4.425 4.470 -0.000 0.000 0.232 408 S C 1.904 176.577 174.600 0.123 0.000 1.025 408 S CA 0.879 59.132 58.200 0.088 0.000 0.993 408 S CB -0.018 63.225 63.200 0.071 0.000 0.808 408 S HN 0.338 nan 8.310 nan 0.000 0.478 409 I N 0.851 121.504 120.570 0.139 0.000 2.233 409 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 409 I C 2.659 179.026 176.117 0.417 0.000 1.093 409 I CA 1.031 62.484 61.300 0.255 0.000 1.380 409 I CB -0.305 37.770 38.000 0.125 0.000 1.067 409 I HN 0.171 nan 8.210 nan 0.000 0.413 410 R N 0.597 121.311 120.500 0.358 0.000 2.091 410 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 410 R C 2.275 178.671 176.300 0.160 0.000 1.136 410 R CA 1.259 57.535 56.100 0.292 0.000 0.959 410 R CB -0.215 30.228 30.300 0.239 0.000 0.856 410 R HN 0.323 nan 8.270 nan 0.000 0.437 411 E N 0.776 121.061 120.200 0.142 0.000 2.058 411 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 411 E C 1.801 178.454 176.600 0.089 0.000 0.997 411 E CA 1.214 57.671 56.400 0.094 0.000 0.801 411 E CB -0.188 29.558 29.700 0.078 0.000 0.746 411 E HN 0.290 nan 8.360 nan 0.000 0.450 412 K N -0.088 120.383 120.400 0.119 0.000 2.063 412 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 412 K C 1.315 177.911 176.600 -0.007 0.000 1.048 412 K CA 1.215 57.541 56.287 0.064 0.000 0.928 412 K CB -0.182 32.362 32.500 0.074 0.000 0.713 412 K HN 0.095 nan 8.250 nan 0.000 0.442 413 Y N 0.709 121.004 120.300 -0.008 0.000 2.495 413 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 413 Y C 1.102 176.948 175.900 -0.090 0.000 1.186 413 Y CA 0.154 58.195 58.100 -0.099 0.000 1.266 413 Y CB 0.497 38.718 38.460 -0.399 0.000 1.101 413 Y HN 0.011 nan 8.280 nan 0.000 0.517 414 K N -0.351 120.078 120.400 0.049 0.000 2.361 414 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 414 K C 0.203 176.817 176.600 0.024 0.000 1.039 414 K CA 0.008 56.310 56.287 0.026 0.000 1.001 414 K CB 0.076 32.589 32.500 0.022 0.000 0.795 414 K HN 0.180 nan 8.250 nan 0.000 0.495 415 N N 0.849 119.564 118.700 0.025 0.000 2.374 415 N HA -0.036 4.704 4.740 -0.000 0.000 0.241 415 N C 0.730 176.201 175.510 -0.066 0.000 1.262 415 N CA 0.219 53.254 53.050 -0.026 0.000 0.880 415 N CB 0.781 39.235 38.487 -0.055 0.000 1.105 415 N HN -0.131 nan 8.380 nan 0.000 0.438 416 S N 0.997 116.638 115.700 -0.099 0.000 2.383 416 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 416 S C 1.621 176.049 174.600 -0.286 0.000 1.030 416 S CA 1.097 59.218 58.200 -0.131 0.000 1.002 416 S CB -0.138 63.001 63.200 -0.101 0.000 0.829 416 S HN 0.630 nan 8.310 nan 0.000 0.467 417 K N 0.080 120.268 120.400 -0.352 0.000 2.218 417 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 417 K C 0.484 176.613 176.600 -0.785 0.000 1.046 417 K CA 1.326 57.272 56.287 -0.570 0.000 0.933 417 K CB -0.118 31.996 32.500 -0.643 0.000 0.728 417 K HN 0.398 nan 8.250 nan 0.000 0.454 418 Y N -0.251 119.851 120.300 -0.330 0.000 2.636 418 Y HA 0.185 4.735 4.550 -0.000 0.000 0.260 418 Y C -0.328 175.526 175.900 -0.077 0.000 1.177 418 Y CA -0.435 57.541 58.100 -0.206 0.000 1.209 418 Y CB 0.191 38.555 38.460 -0.159 0.000 1.166 418 Y HN 0.151 nan 8.280 nan 0.000 0.531 419 H N -1.459 117.659 119.070 0.080 0.000 2.958 419 H HA -0.188 4.368 4.556 -0.000 0.000 0.274 419 H C 1.717 177.078 175.328 0.055 0.000 1.184 419 H CA 0.777 56.857 56.048 0.054 0.000 1.143 419 H CB -1.611 28.187 29.762 0.060 0.000 1.297 419 H HN 0.577 nan 8.280 nan 0.000 0.356 420 G N -0.101 108.768 108.800 0.115 0.000 2.258 420 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.274 420 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.274 420 G C 1.299 176.227 174.900 0.046 0.000 1.021 420 G CA 1.579 46.720 45.100 0.068 0.000 0.798 420 G HN 1.017 nan 8.290 nan 0.000 0.507 421 V N -1.471 118.486 119.914 0.072 0.000 2.720 421 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 421 V C 2.672 178.673 176.094 -0.156 0.000 1.082 421 V CA 2.590 64.900 62.300 0.016 0.000 1.101 421 V CB -0.655 31.215 31.823 0.078 0.000 0.693 421 V HN 1.262 nan 8.190 nan 0.000 0.479 422 S N 0.008 115.477 115.700 -0.385 0.000 2.555 422 S HA 0.113 4.583 4.470 -0.000 0.000 0.230 422 S C 1.605 176.116 174.600 -0.149 0.000 0.978 422 S CA 1.267 59.085 58.200 -0.637 0.000 0.934 422 S CB -0.629 62.085 63.200 -0.810 0.000 0.766 422 S HN 0.637 nan 8.310 nan 0.000 0.533 423 L N 0.354 121.542 121.223 -0.059 0.000 2.554 423 L HA 0.382 4.722 4.340 -0.000 0.000 0.225 423 L C 0.582 177.472 176.870 0.034 0.000 1.104 423 L CA -0.123 54.720 54.840 0.006 0.000 0.866 423 L CB -0.124 41.940 42.059 0.009 0.000 1.047 423 L HN 0.256 nan 8.230 nan 0.000 0.468 424 L N 0.900 122.156 121.223 0.056 0.000 2.485 424 L HA -0.033 4.307 4.340 -0.000 0.000 0.275 424 L C 0.175 177.096 176.870 0.084 0.000 1.207 424 L CA 0.295 55.185 54.840 0.083 0.000 0.855 424 L CB 0.120 42.255 42.059 0.126 0.000 1.114 424 L HN 0.232 nan 8.230 nan 0.000 0.485 425 N N 4.229 122.947 118.700 0.030 0.000 2.458 425 N HA 0.206 4.946 4.740 -0.000 0.000 0.270 425 N C -2.264 173.201 175.510 -0.076 0.000 1.102 425 N CA -1.213 51.817 53.050 -0.032 0.000 0.967 425 N CB 0.677 39.148 38.487 -0.026 0.000 1.078 425 N HN 0.410 nan 8.380 nan 0.000 0.471 426 P HA 0.109 nan 4.420 nan 0.000 0.271 426 P C -2.556 174.699 177.300 -0.074 0.000 1.218 426 P CA -0.975 61.877 63.100 -0.414 0.000 0.780 426 P CB -0.032 31.044 31.700 -1.040 0.000 0.901 427 P HA 0.042 nan 4.420 nan 0.000 0.268 427 P C 0.745 178.166 177.300 0.200 0.000 1.208 427 P CA 0.127 63.287 63.100 0.101 0.000 0.777 427 P CB 1.070 32.849 31.700 0.133 0.000 0.875 428 E N 0.067 120.351 120.200 0.141 0.000 2.158 428 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 428 E C 0.170 176.907 176.600 0.230 0.000 0.982 428 E CA 0.747 57.230 56.400 0.139 0.000 0.823 428 E CB 0.341 30.084 29.700 0.072 0.000 0.766 428 E HN 0.493 nan 8.360 nan 0.000 0.468 429 T N -1.161 113.521 114.554 0.214 0.000 2.916 429 T HA 0.321 4.671 4.350 -0.000 0.000 0.305 429 T C 0.393 175.167 174.700 0.123 0.000 1.119 429 T CA -0.729 61.493 62.100 0.203 0.000 1.008 429 T CB 1.301 70.247 68.868 0.130 0.000 1.129 429 T HN 0.058 nan 8.240 nan 0.000 0.480 430 L N 3.062 124.275 121.223 -0.017 0.000 2.509 430 L HA 0.246 4.586 4.340 -0.000 0.000 0.222 430 L C 1.247 178.016 176.870 -0.168 0.000 1.123 430 L CA 0.368 55.098 54.840 -0.184 0.000 0.856 430 L CB -0.531 41.364 42.059 -0.274 0.000 0.985 430 L HN 0.915 nan 8.230 nan 0.000 0.456 431 N N 0.694 119.380 118.700 -0.024 0.000 2.727 431 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 431 N C -0.183 175.296 175.510 -0.051 0.000 1.048 431 N CA 0.348 53.397 53.050 -0.001 0.000 0.714 431 N CB -1.169 37.360 38.487 0.070 0.000 0.959 431 N HN 0.256 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.180 121.223 -0.071 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 432 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502