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 2hpc_1_H DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.752 176.870 -0.196 0.000 1.165 151 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 151 L CB 0.000 42.113 42.059 0.089 0.000 0.961 152 Y N 0.733 121.031 120.300 -0.002 0.000 2.736 152 Y HA 0.056 4.606 4.550 -0.000 0.000 0.298 152 Y C 2.061 177.960 175.900 -0.002 0.000 1.156 152 Y CA 1.085 59.184 58.100 -0.002 0.000 1.384 152 Y CB -1.442 37.017 38.460 -0.002 0.000 0.976 152 Y HN 0.321 nan 8.280 nan 0.000 0.556 153 I N 1.205 121.393 120.570 -0.637 0.000 2.908 153 I HA -0.246 3.924 4.170 -0.000 0.000 0.271 153 I C -0.080 175.957 176.117 -0.134 0.000 1.275 153 I CA 1.210 62.291 61.300 -0.365 0.000 1.446 153 I CB -0.310 37.500 38.000 -0.317 0.000 1.092 153 I HN 0.211 nan 8.210 nan 0.000 0.482 154 D N 1.617 121.966 120.400 -0.086 0.000 2.994 154 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 154 D C 0.898 177.202 176.300 0.006 0.000 1.195 154 D CA 0.214 54.194 54.000 -0.032 0.000 0.957 154 D CB 0.211 40.996 40.800 -0.025 0.000 1.105 154 D HN 0.640 nan 8.370 nan 0.000 0.477 155 E N -2.552 117.657 120.200 0.015 0.000 2.603 155 E HA -0.059 4.291 4.350 -0.000 0.000 0.218 155 E C 1.496 178.109 176.600 0.022 0.000 0.878 155 E CA -0.052 56.369 56.400 0.035 0.000 1.348 155 E CB -0.336 29.409 29.700 0.075 0.000 1.318 155 E HN 0.059 nan 8.360 nan 0.000 0.673 156 T N -0.279 114.280 114.554 0.009 0.000 3.007 156 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 156 T C 1.863 176.563 174.700 0.001 0.000 1.107 156 T CA 0.971 63.074 62.100 0.004 0.000 1.118 156 T CB -0.547 68.316 68.868 -0.009 0.000 0.889 156 T HN 0.220 nan 8.240 nan 0.000 0.506 157 V N -1.303 118.610 119.914 -0.001 0.000 3.305 157 V HA 0.269 4.389 4.120 -0.000 0.000 0.269 157 V C 1.036 177.132 176.094 0.003 0.000 1.157 157 V CA 1.284 63.583 62.300 -0.001 0.000 1.157 157 V CB -1.239 30.582 31.823 -0.003 0.000 0.772 157 V HN 0.524 nan 8.190 nan 0.000 0.498 158 N N -1.415 117.289 118.700 0.007 0.000 2.471 158 N HA 0.234 4.974 4.740 -0.000 0.000 0.264 158 N C 0.379 175.895 175.510 0.010 0.000 1.493 158 N CA 0.729 53.784 53.050 0.008 0.000 0.932 158 N CB 0.994 39.486 38.487 0.008 0.000 1.405 158 N HN 0.272 nan 8.380 nan 0.000 0.505 159 S N -1.196 114.511 115.700 0.012 0.000 4.074 159 S HA 0.238 4.708 4.470 -0.000 0.000 0.220 159 S C 0.806 175.413 174.600 0.011 0.000 1.164 159 S CA 0.113 58.321 58.200 0.014 0.000 1.020 159 S CB -0.360 62.853 63.200 0.022 0.000 1.299 159 S HN 0.346 nan 8.310 nan 0.000 0.509 160 N N 0.828 119.535 118.700 0.012 0.000 2.207 160 N HA 0.079 4.819 4.740 -0.000 0.000 0.182 160 N C 1.527 177.039 175.510 0.004 0.000 1.020 160 N CA 1.293 54.348 53.050 0.009 0.000 0.858 160 N CB -0.017 38.475 38.487 0.009 0.000 0.991 160 N HN 0.259 nan 8.380 nan 0.000 0.427 161 I N 1.422 121.994 120.570 0.003 0.000 2.286 161 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 161 I C -1.159 174.958 176.117 0.001 0.000 1.115 161 I CA 0.958 62.258 61.300 0.000 0.000 1.392 161 I CB -0.533 37.466 38.000 -0.001 0.000 1.065 161 I HN 0.033 nan 8.210 nan 0.000 0.418 162 P HA -0.157 nan 4.420 nan 0.000 0.205 162 P C 1.377 178.678 177.300 0.001 0.000 1.193 162 P CA 2.422 65.523 63.100 0.002 0.000 0.929 162 P CB -0.445 31.257 31.700 0.003 0.000 0.772 163 T N -3.225 111.330 114.554 0.002 0.000 3.309 163 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 163 T C 1.347 176.047 174.700 0.000 0.000 1.194 163 T CA 0.844 62.944 62.100 0.001 0.000 1.037 163 T CB -1.014 67.855 68.868 0.002 0.000 0.917 163 T HN 0.164 nan 8.240 nan 0.000 0.558 164 N N -0.018 118.682 118.700 -0.000 0.000 2.557 164 N HA 0.081 4.821 4.740 -0.000 0.000 0.217 164 N C 1.475 176.984 175.510 -0.002 0.000 1.062 164 N CA -0.082 52.968 53.050 -0.001 0.000 0.863 164 N CB 0.194 38.681 38.487 -0.001 0.000 1.390 164 N HN 0.212 nan 8.380 nan 0.000 0.445 165 L N 1.203 122.425 121.223 -0.001 0.000 2.240 165 L HA 0.095 4.435 4.340 -0.000 0.000 0.211 165 L C 0.930 177.799 176.870 -0.002 0.000 1.106 165 L CA 0.790 55.629 54.840 -0.002 0.000 0.793 165 L CB -0.744 41.314 42.059 -0.002 0.000 0.927 165 L HN 0.038 nan 8.230 nan 0.000 0.446 166 R N -0.531 119.968 120.500 -0.002 0.000 4.518 166 R HA 0.242 4.582 4.340 -0.000 0.000 0.243 166 R C 0.253 176.551 176.300 -0.003 0.000 1.720 166 R CA 0.018 56.117 56.100 -0.002 0.000 1.526 166 R CB -0.421 29.878 30.300 -0.002 0.000 1.425 166 R HN -0.014 nan 8.270 nan 0.000 0.787 167 V N -0.691 119.221 119.914 -0.003 0.000 4.496 167 V HA -0.102 4.018 4.120 -0.000 0.000 0.146 167 V C 1.169 177.260 176.094 -0.004 0.000 1.365 167 V CA 0.129 62.427 62.300 -0.004 0.000 1.001 167 V CB -0.662 31.159 31.823 -0.004 0.000 1.083 167 V HN 0.292 nan 8.190 nan 0.000 0.624 168 L N 1.242 122.463 121.223 -0.004 0.000 2.129 168 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 168 L C 2.299 179.166 176.870 -0.004 0.000 1.087 168 L CA 2.943 57.781 54.840 -0.004 0.000 0.757 168 L CB -0.380 41.677 42.059 -0.003 0.000 0.896 168 L HN 0.355 nan 8.230 nan 0.000 0.434 169 R N -1.653 118.844 120.500 -0.004 0.000 2.055 169 R HA -0.063 4.277 4.340 -0.000 0.000 0.221 169 R C 2.412 178.709 176.300 -0.004 0.000 1.154 169 R CA 1.005 57.102 56.100 -0.003 0.000 0.975 169 R CB -0.430 29.869 30.300 -0.003 0.000 0.869 169 R HN 0.426 nan 8.270 nan 0.000 0.437 170 S N 1.497 117.194 115.700 -0.004 0.000 2.490 170 S HA -0.244 4.226 4.470 -0.000 0.000 0.243 170 S C 2.062 176.659 174.600 -0.006 0.000 1.052 170 S CA 2.275 60.472 58.200 -0.005 0.000 1.254 170 S CB -0.669 62.528 63.200 -0.005 0.000 1.191 170 S HN 0.483 nan 8.310 nan 0.000 0.422 171 I N 0.173 120.738 120.570 -0.007 0.000 2.530 171 I HA -0.055 4.115 4.170 -0.000 0.000 0.257 171 I C 2.279 178.391 176.117 -0.008 0.000 1.179 171 I CA 1.618 62.913 61.300 -0.009 0.000 1.440 171 I CB -0.392 37.602 38.000 -0.010 0.000 1.087 171 I HN 0.429 nan 8.210 nan 0.000 0.440 172 L N 0.431 121.650 121.223 -0.006 0.000 2.478 172 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 172 L C 2.205 179.072 176.870 -0.005 0.000 1.140 172 L CA 0.881 55.718 54.840 -0.006 0.000 0.842 172 L CB -0.223 41.833 42.059 -0.005 0.000 0.953 172 L HN 0.222 nan 8.230 nan 0.000 0.452 173 E N -0.180 120.017 120.200 -0.005 0.000 2.110 173 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 173 E C 1.243 177.840 176.600 -0.006 0.000 0.950 173 E CA 0.673 57.071 56.400 -0.005 0.000 0.840 173 E CB -0.406 29.291 29.700 -0.004 0.000 0.809 173 E HN 0.554 nan 8.360 nan 0.000 0.465 174 N N 1.199 119.895 118.700 -0.007 0.000 2.735 174 N HA -0.107 4.633 4.740 -0.000 0.000 0.200 174 N C 1.254 176.758 175.510 -0.009 0.000 1.383 174 N CA 0.267 53.312 53.050 -0.008 0.000 0.939 174 N CB 0.067 38.548 38.487 -0.009 0.000 1.074 174 N HN 0.063 nan 8.380 nan 0.000 0.449 175 L N -3.184 118.034 121.223 -0.008 0.000 3.048 175 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 175 L C 1.501 178.367 176.870 -0.007 0.000 1.057 175 L CA 0.144 54.978 54.840 -0.009 0.000 1.073 175 L CB -0.260 41.793 42.059 -0.011 0.000 1.802 175 L HN -0.221 nan 8.230 nan 0.000 0.562 176 R N 1.044 121.540 120.500 -0.005 0.000 2.148 176 R HA -0.076 4.264 4.340 -0.000 0.000 0.223 176 R C 2.077 178.375 176.300 -0.003 0.000 1.088 176 R CA 1.568 57.666 56.100 -0.004 0.000 0.985 176 R CB -0.144 30.154 30.300 -0.003 0.000 0.880 176 R HN 0.745 nan 8.270 nan 0.000 0.451 177 S N 1.102 116.800 115.700 -0.004 0.000 2.353 177 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 177 S C 1.738 176.336 174.600 -0.004 0.000 1.035 177 S CA 1.279 59.477 58.200 -0.004 0.000 1.025 177 S CB -0.329 62.868 63.200 -0.004 0.000 0.902 177 S HN 0.375 nan 8.310 nan 0.000 0.440 178 K N 1.274 121.670 120.400 -0.005 0.000 2.160 178 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 178 K C 1.668 178.266 176.600 -0.003 0.000 1.047 178 K CA 1.464 57.748 56.287 -0.005 0.000 0.930 178 K CB -0.656 31.840 32.500 -0.008 0.000 0.720 178 K HN 0.536 nan 8.250 nan 0.000 0.450 179 I N 1.205 121.774 120.570 -0.003 0.000 3.551 179 I HA -0.146 4.024 4.170 -0.000 0.000 0.307 179 I C 1.576 177.693 176.117 0.000 0.000 1.215 179 I CA 0.413 61.712 61.300 -0.001 0.000 1.195 179 I CB -0.168 37.832 38.000 -0.001 0.000 0.998 179 I HN 0.190 nan 8.210 nan 0.000 0.510 180 Q N 0.414 120.214 119.800 -0.000 0.000 2.258 180 Q HA 0.205 4.545 4.340 -0.000 0.000 0.173 180 Q C 0.818 176.819 176.000 0.002 0.000 0.618 180 Q CA 0.375 56.179 55.803 0.001 0.000 0.841 180 Q CB 0.247 28.985 28.738 0.001 0.000 1.177 180 Q HN 0.221 nan 8.270 nan 0.000 0.441 181 K N 1.436 121.836 120.400 0.000 0.000 3.245 181 K HA 0.175 4.495 4.320 -0.000 0.000 0.285 181 K C 0.254 176.854 176.600 -0.001 0.000 1.156 181 K CA 0.212 56.499 56.287 0.000 0.000 1.162 181 K CB -0.185 32.314 32.500 -0.001 0.000 1.365 181 K HN 0.110 nan 8.250 nan 0.000 0.316 182 L N -0.074 121.149 121.223 0.001 0.000 4.139 182 L HA 0.003 4.343 4.340 -0.000 0.000 0.423 182 L C 0.476 177.349 176.870 0.003 0.000 1.195 182 L CA 0.183 55.023 54.840 0.000 0.000 1.417 182 L CB 0.430 42.488 42.059 -0.002 0.000 1.440 182 L HN 0.164 nan 8.230 nan 0.000 0.581 183 E N -0.793 119.410 120.200 0.005 0.000 2.555 183 E HA 0.057 4.407 4.350 -0.000 0.000 0.209 183 E C 1.400 178.005 176.600 0.008 0.000 0.847 183 E CA 1.186 57.590 56.400 0.006 0.000 1.438 183 E CB 0.395 30.098 29.700 0.005 0.000 1.420 183 E HN 0.360 nan 8.360 nan 0.000 0.755 184 S N 0.884 116.589 115.700 0.009 0.000 2.362 184 S HA -0.070 4.400 4.470 -0.000 0.000 0.221 184 S C 1.495 176.106 174.600 0.018 0.000 1.032 184 S CA 1.182 59.389 58.200 0.012 0.000 0.973 184 S CB -0.404 62.803 63.200 0.011 0.000 0.849 184 S HN 0.094 nan 8.310 nan 0.000 0.465 185 D N 1.815 122.225 120.400 0.016 0.000 2.158 185 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 185 D C 1.735 178.049 176.300 0.024 0.000 0.995 185 D CA 1.226 55.238 54.000 0.020 0.000 0.846 185 D CB -0.460 40.346 40.800 0.009 0.000 0.941 185 D HN 0.344 nan 8.370 nan 0.000 0.456 186 V N 0.394 120.319 119.914 0.018 0.000 3.541 186 V HA -0.051 4.069 4.120 -0.000 0.000 0.272 186 V C 1.936 178.042 176.094 0.021 0.000 1.215 186 V CA 0.997 63.308 62.300 0.019 0.000 1.176 186 V CB -0.053 31.778 31.823 0.014 0.000 0.854 186 V HN 0.120 nan 8.190 nan 0.000 0.496 187 S N -1.653 114.061 115.700 0.024 0.000 2.679 187 S HA 0.361 4.831 4.470 -0.000 0.000 0.258 187 S C 1.683 176.304 174.600 0.034 0.000 1.068 187 S CA 0.626 58.839 58.200 0.021 0.000 1.115 187 S CB 0.483 63.690 63.200 0.012 0.000 1.078 187 S HN 0.509 nan 8.310 nan 0.000 0.603 188 A N 1.553 124.404 122.820 0.051 0.000 1.838 188 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 188 A C 1.815 179.482 177.584 0.137 0.000 1.273 188 A CA 1.382 53.476 52.037 0.095 0.000 0.602 188 A CB -1.146 17.903 19.000 0.082 0.000 0.934 188 A HN 0.454 nan 8.150 nan 0.000 0.461 189 Q N -1.114 118.747 119.800 0.102 0.000 2.508 189 Q HA -0.082 4.258 4.340 -0.000 0.000 0.214 189 Q C 1.671 177.726 176.000 0.091 0.000 0.979 189 Q CA 1.259 57.122 55.803 0.100 0.000 0.911 189 Q CB -0.244 28.521 28.738 0.046 0.000 0.969 189 Q HN 0.586 nan 8.270 nan 0.000 0.504 190 M N -0.728 118.913 119.600 0.069 0.000 2.287 190 M HA -0.039 4.441 4.480 -0.000 0.000 0.266 190 M C 1.606 177.932 176.300 0.043 0.000 1.079 190 M CA 1.454 56.782 55.300 0.047 0.000 1.146 190 M CB -0.251 32.367 32.600 0.029 0.000 1.374 190 M HN 0.213 nan 8.290 nan 0.000 0.435 191 E N -0.169 120.054 120.200 0.038 0.000 2.028 191 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 191 E C 0.893 177.482 176.600 -0.019 0.000 0.984 191 E CA 1.177 57.566 56.400 -0.019 0.000 0.800 191 E CB -0.409 29.252 29.700 -0.065 0.000 0.758 191 E HN 0.518 nan 8.360 nan 0.000 0.448 192 Y N -0.514 119.787 120.300 0.001 0.000 2.542 192 Y HA -0.094 4.456 4.550 -0.000 0.000 0.349 192 Y C 1.643 177.545 175.900 0.003 0.000 1.215 192 Y CA 0.161 58.263 58.100 0.002 0.000 1.253 192 Y CB -0.378 38.082 38.460 0.000 0.000 1.120 192 Y HN 0.126 nan 8.280 nan 0.000 0.487 193 C N -2.186 117.185 119.300 0.119 0.000 3.270 193 C HA 0.129 4.589 4.460 -0.000 0.000 0.369 193 C C 2.643 177.661 174.990 0.047 0.000 1.326 193 C CA -0.362 58.703 59.018 0.078 0.000 1.846 193 C CB -0.145 27.630 27.740 0.057 0.000 2.534 193 C HN 0.489 nan 8.230 nan 0.000 0.649 194 R N 2.701 123.216 120.500 0.024 0.000 2.153 194 R HA -0.148 4.192 4.340 -0.000 0.000 0.252 194 R C 0.808 177.116 176.300 0.013 0.000 1.158 194 R CA 2.187 58.289 56.100 0.003 0.000 0.975 194 R CB -0.814 29.468 30.300 -0.030 0.000 0.871 194 R HN 0.607 nan 8.270 nan 0.000 0.450 195 T N -0.443 114.128 114.554 0.029 0.000 2.772 195 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 195 T C -2.057 172.672 174.700 0.047 0.000 0.994 195 T CA -1.894 60.228 62.100 0.036 0.000 0.951 195 T CB 1.745 70.638 68.868 0.042 0.000 0.933 195 T HN 0.081 nan 8.240 nan 0.000 0.447 196 P HA 0.250 nan 4.420 nan 0.000 0.280 196 P C -0.130 177.191 177.300 0.036 0.000 1.278 196 P CA -0.464 62.656 63.100 0.033 0.000 0.787 196 P CB 0.237 31.951 31.700 0.024 0.000 1.163 197 C N -1.945 117.373 119.300 0.030 0.000 2.382 197 C HA 0.805 5.265 4.460 -0.000 0.000 0.327 197 C C 0.655 175.659 174.990 0.023 0.000 1.250 197 C CA -0.385 58.650 59.018 0.028 0.000 1.707 197 C CB 0.462 28.218 27.740 0.027 0.000 2.272 197 C HN 0.747 nan 8.230 nan 0.000 0.506 198 T N 0.304 114.871 114.554 0.021 0.000 2.919 198 T HA 0.907 5.257 4.350 -0.000 0.000 0.282 198 T C 0.003 174.714 174.700 0.017 0.000 1.020 198 T CA 0.065 62.176 62.100 0.017 0.000 0.994 198 T CB 1.241 70.119 68.868 0.016 0.000 1.180 198 T HN 2.125 nan 8.240 nan 0.000 0.566 199 V N -3.412 116.511 119.914 0.015 0.000 3.130 199 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 199 V C -1.138 174.965 176.094 0.015 0.000 1.572 199 V CA -1.112 61.198 62.300 0.018 0.000 1.012 199 V CB 1.304 33.138 31.823 0.018 0.000 1.052 199 V HN 1.075 nan 8.190 nan 0.000 0.478 200 S N -0.427 115.285 115.700 0.019 0.000 2.548 200 S HA 0.275 4.745 4.470 -0.000 0.000 0.168 200 S C -0.778 173.837 174.600 0.025 0.000 1.068 200 S CA -0.347 57.862 58.200 0.016 0.000 1.129 200 S CB 0.681 63.889 63.200 0.013 0.000 1.435 200 S HN 0.935 nan 8.310 nan 0.000 0.410 201 c N 3.672 122.283 118.600 0.018 0.000 2.305 201 c HA 0.243 4.813 4.570 -0.000 0.000 0.378 201 c C 0.890 174.987 174.090 0.011 0.000 1.047 201 c CA -1.143 55.199 56.329 0.022 0.000 1.385 201 c CB -1.814 40.698 42.510 0.004 0.000 1.825 201 c HN 0.639 nan 8.230 nan 0.000 0.508 202 N N 3.541 122.259 118.700 0.030 0.000 2.394 202 N HA 0.048 4.788 4.740 -0.000 0.000 0.288 202 N C 0.326 175.828 175.510 -0.012 0.000 1.272 202 N CA 0.330 53.387 53.050 0.013 0.000 1.004 202 N CB 0.297 38.798 38.487 0.024 0.000 1.393 202 N HN 0.647 nan 8.380 nan 0.000 0.488 203 I N 3.036 123.580 120.570 -0.044 0.000 3.076 203 I HA -0.099 4.071 4.170 -0.000 0.000 0.287 203 I C -1.459 174.588 176.117 -0.116 0.000 1.204 203 I CA -0.877 60.369 61.300 -0.090 0.000 1.370 203 I CB -0.793 37.164 38.000 -0.072 0.000 1.444 203 I HN 0.100 nan 8.210 nan 0.000 0.549 204 P HA -0.039 nan 4.420 nan 0.000 0.270 204 P C 1.175 178.379 177.300 -0.161 0.000 1.221 204 P CA -0.251 62.733 63.100 -0.193 0.000 0.788 204 P CB 0.647 32.119 31.700 -0.380 0.000 0.904 205 V N 1.047 120.897 119.914 -0.106 0.000 2.255 205 V HA -0.152 3.967 4.120 -0.000 0.000 0.247 205 V C 1.383 177.434 176.094 -0.073 0.000 1.051 205 V CA 1.469 63.725 62.300 -0.072 0.000 1.018 205 V CB -0.550 31.246 31.823 -0.044 0.000 0.641 205 V HN 0.415 nan 8.190 nan 0.000 0.445 206 V N 1.139 121.008 119.914 -0.076 0.000 2.479 206 V HA 0.376 4.495 4.120 -0.000 0.000 0.281 206 V C 0.325 176.412 176.094 -0.012 0.000 1.031 206 V CA 0.769 63.054 62.300 -0.026 0.000 1.038 206 V CB 1.013 32.858 31.823 0.036 0.000 0.981 206 V HN 0.527 nan 8.190 nan 0.000 0.478 207 S N 4.627 120.328 115.700 0.002 0.000 2.801 207 S HA 1.025 5.495 4.470 -0.000 0.000 0.312 207 S C -0.089 174.522 174.600 0.019 0.000 1.112 207 S CA 0.112 58.319 58.200 0.012 0.000 0.943 207 S CB 1.854 65.033 63.200 -0.035 0.000 1.269 207 S HN 1.487 nan 8.310 nan 0.000 0.558 208 G N 0.223 109.018 108.800 -0.009 0.000 2.427 208 G HA2 0.307 4.267 3.960 -0.000 0.000 0.306 208 G HA3 0.307 4.267 3.960 -0.000 0.000 0.306 208 G C -0.538 174.330 174.900 -0.053 0.000 1.280 208 G CA -0.326 44.759 45.100 -0.025 0.000 0.837 208 G HN 0.643 nan 8.290 nan 0.000 0.482 209 K N -0.225 120.143 120.400 -0.053 0.000 2.314 209 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 209 K C 0.050 176.608 176.600 -0.070 0.000 1.045 209 K CA 1.666 57.916 56.287 -0.062 0.000 0.988 209 K CB 0.122 32.595 32.500 -0.044 0.000 0.783 209 K HN 0.592 nan 8.250 nan 0.000 0.484 210 E N -3.414 116.751 120.200 -0.058 0.000 2.381 210 E HA 0.053 4.403 4.350 -0.000 0.000 0.281 210 E C 0.146 176.708 176.600 -0.063 0.000 1.151 210 E CA -0.620 55.751 56.400 -0.048 0.000 0.904 210 E CB -0.392 29.296 29.700 -0.020 0.000 1.234 210 E HN -0.103 nan 8.360 nan 0.000 0.427 211 c N 0.218 118.774 118.600 -0.073 0.000 2.396 211 c HA -0.168 4.402 4.570 -0.000 0.000 0.288 211 c C 2.103 176.094 174.090 -0.165 0.000 1.253 211 c CA 1.712 57.951 56.329 -0.150 0.000 1.834 211 c CB -1.148 41.286 42.510 -0.128 0.000 2.035 211 c HN 0.832 nan 8.230 nan 0.000 0.514 212 E N 1.182 121.304 120.200 -0.131 0.000 2.033 212 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 212 E C 2.098 178.627 176.600 -0.119 0.000 0.979 212 E CA 1.430 57.740 56.400 -0.149 0.000 0.802 212 E CB -0.442 29.179 29.700 -0.131 0.000 0.763 212 E HN 0.656 nan 8.360 nan 0.000 0.449 213 E N -0.123 120.025 120.200 -0.087 0.000 2.153 213 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 213 E C 2.025 178.587 176.600 -0.064 0.000 0.988 213 E CA 1.209 57.568 56.400 -0.068 0.000 0.811 213 E CB -0.146 29.524 29.700 -0.051 0.000 0.746 213 E HN 0.377 nan 8.360 nan 0.000 0.466 214 I N 0.428 120.954 120.570 -0.074 0.000 2.252 214 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 214 I C 2.402 178.471 176.117 -0.079 0.000 1.102 214 I CA 0.471 61.739 61.300 -0.055 0.000 1.385 214 I CB -0.085 37.879 38.000 -0.059 0.000 1.064 214 I HN 0.219 nan 8.210 nan 0.000 0.414 215 I N 0.661 121.151 120.570 -0.133 0.000 2.916 215 I HA -0.192 3.978 4.170 -0.000 0.000 0.267 215 I C 2.164 178.232 176.117 -0.082 0.000 1.263 215 I CA 1.460 62.687 61.300 -0.122 0.000 1.471 215 I CB -0.376 37.535 38.000 -0.148 0.000 1.089 215 I HN 0.038 nan 8.210 nan 0.000 0.468 216 R N -0.042 120.413 120.500 -0.076 0.000 2.334 216 R HA 0.161 4.501 4.340 -0.000 0.000 0.216 216 R C 0.602 176.877 176.300 -0.040 0.000 0.905 216 R CA 0.175 56.238 56.100 -0.061 0.000 1.064 216 R CB 0.210 30.469 30.300 -0.068 0.000 1.046 216 R HN 0.248 nan 8.270 nan 0.000 0.508 217 K N -0.524 119.859 120.400 -0.028 0.000 2.758 217 K HA 0.188 4.508 4.320 -0.000 0.000 0.208 217 K C 0.216 176.819 176.600 0.005 0.000 1.091 217 K CA 0.231 56.511 56.287 -0.010 0.000 1.059 217 K CB 1.631 34.130 32.500 -0.002 0.000 0.801 217 K HN 0.214 nan 8.250 nan 0.000 0.470 218 G N 0.725 109.523 108.800 -0.002 0.000 2.179 218 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 218 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 218 G C 0.408 175.327 174.900 0.031 0.000 0.977 218 G CA -0.120 44.986 45.100 0.010 0.000 0.641 218 G HN 0.470 nan 8.290 nan 0.000 0.533 219 G N 0.602 109.423 108.800 0.035 0.000 2.508 219 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 219 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 219 G C 0.738 175.625 174.900 -0.021 0.000 0.965 219 G CA 0.742 45.883 45.100 0.070 0.000 1.339 219 G HN 0.845 nan 8.290 nan 0.000 0.455 220 E N 0.996 121.207 120.200 0.018 0.000 2.364 220 E HA 0.035 4.385 4.350 -0.000 0.000 0.203 220 E C 0.475 177.072 176.600 -0.005 0.000 0.888 220 E CA 0.002 56.397 56.400 -0.008 0.000 0.989 220 E CB 0.338 30.042 29.700 0.007 0.000 0.985 220 E HN 0.244 nan 8.360 nan 0.000 0.499 221 T N 1.619 116.190 114.554 0.029 0.000 2.794 221 T HA 0.159 4.509 4.350 -0.000 0.000 0.296 221 T C -0.263 174.418 174.700 -0.032 0.000 0.949 221 T CA -0.196 61.913 62.100 0.014 0.000 1.101 221 T CB 1.400 70.285 68.868 0.028 0.000 0.905 221 T HN 0.066 nan 8.240 nan 0.000 0.516 222 S N 3.510 119.173 115.700 -0.063 0.000 2.510 222 S HA 0.352 4.821 4.470 -0.000 0.000 0.279 222 S C 0.011 174.431 174.600 -0.299 0.000 1.284 222 S CA -0.315 57.789 58.200 -0.161 0.000 1.059 222 S CB -0.183 63.013 63.200 -0.006 0.000 0.901 222 S HN 0.885 nan 8.310 nan 0.000 0.491 223 E N 3.674 123.522 120.200 -0.586 0.000 2.050 223 E HA 0.129 4.479 4.350 -0.000 0.000 0.243 223 E C -1.114 175.191 176.600 -0.492 0.000 1.580 223 E CA -1.033 54.939 56.400 -0.714 0.000 0.976 223 E CB 0.118 29.569 29.700 -0.416 0.000 1.509 223 E HN 0.439 nan 8.360 nan 0.000 0.520 224 M N 2.085 121.541 119.600 -0.240 0.000 2.427 224 M HA 0.231 4.711 4.480 -0.000 0.000 0.345 224 M C -1.672 174.584 176.300 -0.074 0.000 1.653 224 M CA 0.594 55.855 55.300 -0.067 0.000 1.138 224 M CB -1.174 31.401 32.600 -0.043 0.000 1.995 224 M HN 0.530 nan 8.290 nan 0.000 0.459 225 Y N 3.610 123.818 120.300 -0.155 0.000 2.730 225 Y HA 0.367 4.917 4.550 -0.000 0.000 0.325 225 Y C 0.439 176.290 175.900 -0.083 0.000 1.132 225 Y CA -0.800 57.228 58.100 -0.120 0.000 1.206 225 Y CB 0.836 39.219 38.460 -0.128 0.000 1.390 225 Y HN 0.554 nan 8.280 nan 0.000 0.555 226 L N 2.188 123.434 121.223 0.039 0.000 3.016 226 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 226 L C 0.087 176.881 176.870 -0.126 0.000 1.182 226 L CA -0.185 54.627 54.840 -0.046 0.000 0.997 226 L CB -0.862 41.152 42.059 -0.075 0.000 1.354 226 L HN 0.555 nan 8.230 nan 0.000 0.569 227 I N 0.021 120.541 120.570 -0.082 0.000 3.279 227 I HA -0.280 3.890 4.170 -0.000 0.000 0.327 227 I C -0.050 175.859 176.117 -0.347 0.000 1.037 227 I CA 1.122 62.323 61.300 -0.165 0.000 1.970 227 I CB 0.109 38.035 38.000 -0.124 0.000 1.069 227 I HN 0.656 nan 8.210 nan 0.000 0.417 228 Q N 8.477 128.132 119.800 -0.242 0.000 2.932 228 Q HA 0.507 4.847 4.340 -0.000 0.000 0.248 228 Q C -2.553 173.353 176.000 -0.156 0.000 0.982 228 Q CA -1.958 53.697 55.803 -0.247 0.000 0.730 228 Q CB 1.300 29.943 28.738 -0.158 0.000 1.249 228 Q HN 0.625 nan 8.270 nan 0.000 0.476 229 P HA -0.077 nan 4.420 nan 0.000 0.270 229 P C -0.184 177.093 177.300 -0.038 0.000 1.227 229 P CA 0.062 63.129 63.100 -0.055 0.000 0.788 229 P CB 0.504 32.204 31.700 0.000 0.000 0.926 230 D N 0.912 121.300 120.400 -0.020 0.000 7.919 230 D HA -0.158 4.482 4.640 -0.000 0.000 0.109 230 D C 0.166 176.455 176.300 -0.019 0.000 1.117 230 D CA 0.682 54.673 54.000 -0.016 0.000 0.840 230 D CB -0.286 40.511 40.800 -0.005 0.000 1.658 230 D HN 0.156 nan 8.370 nan 0.000 0.949 231 S N 2.364 118.049 115.700 -0.024 0.000 3.079 231 S HA -0.035 4.435 4.470 -0.000 0.000 0.245 231 S C 1.001 175.591 174.600 -0.016 0.000 1.013 231 S CA 0.229 58.414 58.200 -0.025 0.000 1.117 231 S CB -0.021 63.163 63.200 -0.026 0.000 0.851 231 S HN 0.375 nan 8.310 nan 0.000 0.523 232 S N 0.709 116.403 115.700 -0.010 0.000 2.664 232 S HA 0.357 4.827 4.470 -0.000 0.000 0.245 232 S C -0.219 174.382 174.600 0.002 0.000 1.019 232 S CA -0.304 57.893 58.200 -0.005 0.000 0.996 232 S CB 0.795 63.992 63.200 -0.005 0.000 0.878 232 S HN 0.328 nan 8.310 nan 0.000 0.493 233 V N 1.586 121.504 119.914 0.006 0.000 2.924 233 V HA 0.407 4.527 4.120 -0.000 0.000 0.300 233 V C -1.075 175.035 176.094 0.027 0.000 1.227 233 V CA -1.123 61.191 62.300 0.024 0.000 0.954 233 V CB 1.969 33.820 31.823 0.047 0.000 1.055 233 V HN 0.277 nan 8.190 nan 0.000 0.429 234 K N 7.015 127.438 120.400 0.038 0.000 2.491 234 K HA 0.197 4.517 4.320 -0.000 0.000 0.279 234 K C -2.205 174.430 176.600 0.058 0.000 1.026 234 K CA -0.347 55.963 56.287 0.039 0.000 1.070 234 K CB 0.540 33.066 32.500 0.044 0.000 0.887 234 K HN 0.535 nan 8.250 nan 0.000 0.481 235 P HA -0.029 nan 4.420 nan 0.000 0.273 235 P C -1.523 175.788 177.300 0.019 0.000 1.252 235 P CA 0.302 63.340 63.100 -0.104 0.000 0.809 235 P CB 0.142 31.786 31.700 -0.094 0.000 1.017 236 Y N -4.334 115.954 120.300 -0.020 0.000 2.527 236 Y HA 0.442 4.992 4.550 -0.000 0.000 0.328 236 Y C -0.605 175.278 175.900 -0.028 0.000 1.216 236 Y CA -1.431 56.652 58.100 -0.028 0.000 1.152 236 Y CB 0.332 38.773 38.460 -0.031 0.000 1.342 236 Y HN 0.164 nan 8.280 nan 0.000 0.465 237 R N 1.495 122.124 120.500 0.216 0.000 2.801 237 R HA 0.707 5.047 4.340 -0.000 0.000 0.273 237 R C -0.675 175.749 176.300 0.207 0.000 1.080 237 R CA -0.211 55.964 56.100 0.125 0.000 1.197 237 R CB 1.283 31.598 30.300 0.025 0.000 1.109 237 R HN 0.829 nan 8.270 nan 0.000 0.535 238 V N 0.480 120.468 119.914 0.123 0.000 3.307 238 V HA 0.288 4.408 4.120 -0.000 0.000 0.283 238 V C -2.211 173.980 176.094 0.162 0.000 1.618 238 V CA -0.826 61.562 62.300 0.148 0.000 1.052 238 V CB 1.992 33.980 31.823 0.274 0.000 1.200 238 V HN 0.721 nan 8.190 nan 0.000 0.468 239 Y N 2.577 122.938 120.300 0.102 0.000 2.341 239 Y HA 0.758 5.308 4.550 -0.000 0.000 0.338 239 Y C 0.034 175.994 175.900 0.101 0.000 0.965 239 Y CA -0.303 57.862 58.100 0.109 0.000 1.108 239 Y CB 1.483 40.018 38.460 0.125 0.000 1.180 239 Y HN 0.953 nan 8.280 nan 0.000 0.458 240 c N 4.235 122.703 118.600 -0.221 0.000 2.365 240 c HA 0.376 4.946 4.570 -0.000 0.000 0.349 240 c C -0.494 173.574 174.090 -0.037 0.000 1.191 240 c CA -0.617 55.626 56.329 -0.143 0.000 2.114 240 c CB 1.052 43.273 42.510 -0.482 0.000 2.367 240 c HN 0.763 nan 8.230 nan 0.000 0.530 241 D N 2.316 122.796 120.400 0.133 0.000 2.381 241 D HA 0.475 5.115 4.640 -0.000 0.000 0.235 241 D C -0.398 175.981 176.300 0.133 0.000 1.068 241 D CA -0.253 53.877 54.000 0.217 0.000 0.832 241 D CB 0.755 41.751 40.800 0.326 0.000 1.101 241 D HN 0.344 nan 8.370 nan 0.000 0.515 242 M N 3.400 123.027 119.600 0.045 0.000 3.200 242 M HA 0.293 4.772 4.480 -0.000 0.000 0.335 242 M C -0.503 175.817 176.300 0.033 0.000 1.446 242 M CA -0.316 54.981 55.300 -0.005 0.000 0.691 242 M CB -0.245 32.287 32.600 -0.114 0.000 1.409 242 M HN 0.197 nan 8.290 nan 0.000 0.488 243 N N -0.860 117.894 118.700 0.090 0.000 2.329 243 N HA 0.030 4.770 4.740 -0.000 0.000 0.303 243 N C -0.076 175.495 175.510 0.101 0.000 0.752 243 N CA 0.237 53.332 53.050 0.075 0.000 0.890 243 N CB 0.454 38.978 38.487 0.062 0.000 1.999 243 N HN 0.067 nan 8.380 nan 0.000 1.182 244 T N 2.094 116.723 114.554 0.124 0.000 2.743 244 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 244 T C -0.489 174.347 174.700 0.227 0.000 0.908 244 T CA 0.393 62.556 62.100 0.105 0.000 1.092 244 T CB -0.189 68.691 68.868 0.020 0.000 0.882 244 T HN 0.295 nan 8.240 nan 0.000 0.531 245 E N 4.113 124.439 120.200 0.210 0.000 3.117 245 E HA -0.244 4.106 4.350 -0.000 0.000 0.156 245 E C 0.302 177.145 176.600 0.405 0.000 1.699 245 E CA 0.317 56.912 56.400 0.326 0.000 0.728 245 E CB -1.354 28.575 29.700 0.382 0.000 1.091 245 E HN 0.870 nan 8.360 nan 0.000 0.369 246 N N -0.491 118.314 118.700 0.174 0.000 2.857 246 N HA -0.274 4.466 4.740 -0.000 0.000 0.242 246 N C 0.514 176.012 175.510 -0.021 0.000 0.983 246 N CA 2.289 55.366 53.050 0.046 0.000 0.934 246 N CB -1.440 37.040 38.487 -0.012 0.000 1.115 246 N HN 1.287 nan 8.380 nan 0.000 0.593 247 G N -1.348 107.503 108.800 0.085 0.000 2.939 247 G HA2 0.298 4.258 3.960 -0.000 0.000 0.278 247 G HA3 0.298 4.258 3.960 -0.000 0.000 0.278 247 G C 0.859 175.632 174.900 -0.211 0.000 1.487 247 G CA 0.693 45.813 45.100 0.033 0.000 0.935 247 G HN 1.610 nan 8.290 nan 0.000 0.553 248 G N -2.183 106.517 108.800 -0.165 0.000 2.132 248 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 248 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 248 G C 0.191 174.939 174.900 -0.253 0.000 1.000 248 G CA 0.754 45.703 45.100 -0.253 0.000 0.693 248 G HN 1.466 nan 8.290 nan 0.000 0.515 249 W N 0.773 122.062 121.300 -0.019 0.000 2.331 249 W HA 0.574 5.234 4.660 -0.000 0.000 0.306 249 W C 0.609 177.146 176.519 0.030 0.000 1.162 249 W CA -0.562 56.795 57.345 0.020 0.000 1.232 249 W CB 1.192 30.668 29.460 0.026 0.000 1.235 249 W HN 0.038 nan 8.180 nan 0.000 0.479 250 T N 3.912 118.621 114.554 0.258 0.000 2.739 250 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 250 T C 0.418 175.259 174.700 0.234 0.000 0.929 250 T CA -0.487 61.736 62.100 0.203 0.000 1.014 250 T CB 0.022 68.984 68.868 0.158 0.000 0.914 250 T HN 0.100 nan 8.240 nan 0.000 0.509 251 V N 5.380 125.451 119.914 0.262 0.000 2.814 251 V HA -0.017 4.103 4.120 -0.000 0.000 0.307 251 V C 1.103 177.257 176.094 0.101 0.000 1.089 251 V CA 0.542 62.959 62.300 0.195 0.000 1.212 251 V CB 0.291 32.284 31.823 0.284 0.000 0.912 251 V HN 0.770 nan 8.190 nan 0.000 0.497 252 I N 1.769 122.286 120.570 -0.087 0.000 4.471 252 I HA 0.268 4.438 4.170 -0.000 0.000 0.326 252 I C 0.443 176.208 176.117 -0.587 0.000 1.300 252 I CA 0.726 61.861 61.300 -0.276 0.000 1.237 252 I CB 0.115 38.015 38.000 -0.167 0.000 1.195 252 I HN 0.696 nan 8.210 nan 0.000 0.427 253 Q N 1.753 121.306 119.800 -0.412 0.000 2.479 253 Q HA 0.360 4.700 4.340 -0.000 0.000 0.276 253 Q C -2.161 173.727 176.000 -0.187 0.000 0.989 253 Q CA -0.264 55.401 55.803 -0.230 0.000 0.864 253 Q CB 3.105 32.073 28.738 0.383 0.000 1.444 253 Q HN 0.206 nan 8.270 nan 0.000 0.388 254 N N 1.162 119.797 118.700 -0.108 0.000 2.367 254 N HA 0.529 5.269 4.740 -0.000 0.000 0.278 254 N C -1.894 173.626 175.510 0.017 0.000 1.117 254 N CA -0.367 52.647 53.050 -0.062 0.000 0.867 254 N CB 1.406 39.845 38.487 -0.079 0.000 1.649 254 N HN 0.484 nan 8.380 nan 0.000 0.479 255 R N 1.810 122.272 120.500 -0.062 0.000 2.628 255 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 255 R C -0.465 175.744 176.300 -0.151 0.000 0.980 255 R CA -0.411 55.625 56.100 -0.107 0.000 0.891 255 R CB 1.530 31.758 30.300 -0.119 0.000 1.188 255 R HN 0.868 nan 8.270 nan 0.000 0.450 256 Q N -0.202 119.454 119.800 -0.240 0.000 1.600 256 Q HA 0.109 4.449 4.340 -0.000 0.000 0.152 256 Q C -0.805 175.004 176.000 -0.317 0.000 0.762 256 Q CA -0.261 55.398 55.803 -0.239 0.000 0.746 256 Q CB 0.588 29.232 28.738 -0.156 0.000 1.202 256 Q HN 0.654 nan 8.270 nan 0.000 0.357 257 D N -1.059 118.932 120.400 -0.681 0.000 2.871 257 D HA 0.139 4.779 4.640 -0.000 0.000 0.330 257 D C 0.333 176.095 176.300 -0.896 0.000 1.364 257 D CA 0.051 53.666 54.000 -0.641 0.000 0.759 257 D CB -0.018 40.716 40.800 -0.109 0.000 1.325 257 D HN -0.026 nan 8.370 nan 0.000 0.452 258 G N -0.117 108.516 108.800 -0.277 0.000 2.670 258 G HA2 0.175 4.135 3.960 -0.000 0.000 0.215 258 G HA3 0.175 4.135 3.960 -0.000 0.000 0.215 258 G C 0.987 175.886 174.900 -0.002 0.000 1.359 258 G CA 3.012 48.075 45.100 -0.061 0.000 0.897 258 G HN 1.604 nan 8.290 nan 0.000 0.552 259 S N -1.865 113.858 115.700 0.039 0.000 1.973 259 S HA -0.312 4.158 4.470 -0.000 0.000 0.209 259 S C 0.562 175.212 174.600 0.083 0.000 1.058 259 S CA 1.677 59.909 58.200 0.054 0.000 1.736 259 S CB -1.610 61.615 63.200 0.042 0.000 2.402 259 S HN 1.152 nan 8.310 nan 0.000 0.569 260 V N 4.954 124.954 119.914 0.143 0.000 2.350 260 V HA 0.496 4.616 4.120 -0.000 0.000 0.285 260 V C -0.063 176.173 176.094 0.237 0.000 1.014 260 V CA -0.376 62.012 62.300 0.146 0.000 0.831 260 V CB 1.444 33.355 31.823 0.146 0.000 1.000 260 V HN 0.668 nan 8.190 nan 0.000 0.433 261 D N 3.738 124.193 120.400 0.093 0.000 2.350 261 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 261 D C 0.146 176.450 176.300 0.008 0.000 1.119 261 D CA -0.182 53.909 54.000 0.152 0.000 0.886 261 D CB 1.677 42.504 40.800 0.045 0.000 1.195 261 D HN 0.295 nan 8.370 nan 0.000 0.437 262 F N 0.971 120.878 119.950 -0.072 0.000 2.746 262 F HA 0.241 4.768 4.527 -0.000 0.000 0.297 262 F C 2.203 177.973 175.800 -0.051 0.000 1.113 262 F CA -0.346 57.584 58.000 -0.116 0.000 1.367 262 F CB -0.006 39.096 39.000 0.171 0.000 1.111 262 F HN 0.553 nan 8.300 nan 0.000 0.590 263 G N 2.469 111.387 108.800 0.197 0.000 2.852 263 G HA2 0.249 4.209 3.960 -0.000 0.000 0.280 263 G HA3 0.249 4.209 3.960 -0.000 0.000 0.280 263 G C 0.506 175.592 174.900 0.309 0.000 0.731 263 G CA -0.243 45.032 45.100 0.292 0.000 2.037 263 G HN 0.115 nan 8.290 nan 0.000 0.560 264 R N 0.378 120.936 120.500 0.096 0.000 3.084 264 R HA 0.519 4.859 4.340 -0.000 0.000 0.234 264 R C 0.134 176.158 176.300 -0.459 0.000 1.433 264 R CA -0.936 55.065 56.100 -0.164 0.000 1.053 264 R CB 1.494 31.543 30.300 -0.418 0.000 1.449 264 R HN 0.221 nan 8.270 nan 0.000 0.505 265 K N -0.183 120.003 120.400 -0.357 0.000 2.720 265 K HA 0.136 4.456 4.320 -0.000 0.000 0.281 265 K C 1.150 177.864 176.600 0.189 0.000 1.019 265 K CA -0.600 55.512 56.287 -0.292 0.000 1.088 265 K CB 0.335 32.740 32.500 -0.157 0.000 1.449 265 K HN 0.451 nan 8.250 nan 0.000 0.542 266 W N 1.437 122.738 121.300 0.002 0.000 1.967 266 W HA -0.332 4.328 4.660 -0.000 0.000 0.305 266 W C 1.602 178.208 176.519 0.144 0.000 1.093 266 W CA 1.615 59.023 57.345 0.106 0.000 1.030 266 W CB -0.376 29.132 29.460 0.081 0.000 1.123 266 W HN 0.591 nan 8.180 nan 0.000 0.491 267 D N -0.285 120.300 120.400 0.309 0.000 2.549 267 D HA -0.296 4.344 4.640 -0.000 0.000 0.199 267 D C -0.491 175.887 176.300 0.130 0.000 1.034 267 D CA 2.927 56.980 54.000 0.089 0.000 0.880 267 D CB -2.304 38.532 40.800 0.061 0.000 1.044 267 D HN 0.086 nan 8.370 nan 0.000 0.469 268 P HA -0.214 nan 4.420 nan 0.000 0.219 268 P C 1.100 178.590 177.300 0.316 0.000 1.153 268 P CA 1.381 64.570 63.100 0.149 0.000 0.865 268 P CB -0.089 31.578 31.700 -0.055 0.000 0.788 269 Y N -0.338 120.169 120.300 0.345 0.000 2.206 269 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 269 Y C 2.582 178.535 175.900 0.088 0.000 1.123 269 Y CA 1.393 59.688 58.100 0.324 0.000 1.142 269 Y CB -0.616 38.008 38.460 0.274 0.000 1.006 269 Y HN -0.130 nan 8.280 nan 0.000 0.518 270 K N -0.159 120.295 120.400 0.089 0.000 2.002 270 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 270 K C 1.950 178.509 176.600 -0.068 0.000 1.048 270 K CA 1.645 57.866 56.287 -0.110 0.000 0.930 270 K CB -0.097 32.273 32.500 -0.217 0.000 0.714 270 K HN 0.225 nan 8.250 nan 0.000 0.438 271 Q N -0.041 119.741 119.800 -0.030 0.000 1.965 271 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 271 Q C 0.743 176.698 176.000 -0.077 0.000 0.981 271 Q CA 1.600 57.375 55.803 -0.048 0.000 0.834 271 Q CB -0.142 28.587 28.738 -0.015 0.000 0.900 271 Q HN 0.552 nan 8.270 nan 0.000 0.426 272 G N 0.373 109.163 108.800 -0.016 0.000 2.351 272 G HA2 0.265 4.225 3.960 -0.000 0.000 0.472 272 G HA3 0.265 4.225 3.960 -0.000 0.000 0.472 272 G C -1.298 173.597 174.900 -0.010 0.000 1.570 272 G CA -0.479 44.559 45.100 -0.104 0.000 0.921 272 G HN 0.192 nan 8.290 nan 0.000 0.674 273 F N -0.134 119.794 119.950 -0.036 0.000 2.643 273 F HA 0.975 5.502 4.527 -0.000 0.000 0.314 273 F C 0.635 176.406 175.800 -0.048 0.000 1.096 273 F CA -0.506 57.439 58.000 -0.091 0.000 0.953 273 F CB 1.514 40.392 39.000 -0.203 0.000 1.345 273 F HN 2.327 nan 8.300 nan 0.000 0.468 274 G N 1.393 110.312 108.800 0.198 0.000 2.483 274 G HA2 0.047 4.007 3.960 -0.000 0.000 0.521 274 G HA3 0.047 4.007 3.960 -0.000 0.000 0.521 274 G C -2.177 172.761 174.900 0.064 0.000 1.278 274 G CA -0.991 44.197 45.100 0.146 0.000 0.965 274 G HN 0.957 nan 8.290 nan 0.000 0.504 275 N N 0.164 118.904 118.700 0.066 0.000 2.479 275 N HA 0.400 5.139 4.740 -0.000 0.000 0.261 275 N C 0.400 175.825 175.510 -0.142 0.000 0.979 275 N CA -0.376 52.660 53.050 -0.024 0.000 0.930 275 N CB 1.952 40.448 38.487 0.015 0.000 1.172 275 N HN 0.549 nan 8.380 nan 0.000 0.499 276 V N 1.463 121.157 119.914 -0.367 0.000 2.670 276 V HA 0.329 4.449 4.120 -0.000 0.000 0.344 276 V C 0.791 176.746 176.094 -0.232 0.000 1.648 276 V CA 0.047 61.919 62.300 -0.713 0.000 1.673 276 V CB -2.177 29.223 31.823 -0.704 0.000 1.382 276 V HN 0.911 nan 8.190 nan 0.000 0.503 277 A N 0.459 123.228 122.820 -0.084 0.000 2.437 277 A HA 0.241 4.561 4.320 -0.000 0.000 0.686 277 A C 0.120 177.726 177.584 0.036 0.000 0.140 277 A CA -0.026 52.034 52.037 0.038 0.000 0.026 277 A CB -1.144 17.992 19.000 0.226 0.000 3.974 277 A HN 1.382 nan 8.150 nan 0.000 0.548 278 T N -0.610 113.982 114.554 0.063 0.000 2.956 278 T HA 0.669 5.019 4.350 -0.000 0.000 0.312 278 T C -0.330 174.418 174.700 0.080 0.000 1.151 278 T CA -0.157 61.977 62.100 0.056 0.000 1.024 278 T CB 1.008 69.900 68.868 0.041 0.000 1.140 278 T HN 1.302 nan 8.240 nan 0.000 0.473 279 N N 1.519 120.265 118.700 0.077 0.000 2.052 279 N HA -0.020 4.720 4.740 -0.000 0.000 0.283 279 N C 0.039 175.609 175.510 0.100 0.000 1.272 279 N CA 0.448 53.556 53.050 0.097 0.000 0.810 279 N CB 0.255 38.781 38.487 0.066 0.000 1.042 279 N HN 0.647 nan 8.380 nan 0.000 0.483 280 T N 2.388 117.025 114.554 0.139 0.000 4.058 280 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 280 T C -0.429 174.321 174.700 0.082 0.000 1.264 280 T CA -0.512 61.663 62.100 0.124 0.000 1.094 280 T CB -0.770 68.208 68.868 0.183 0.000 1.316 280 T HN 0.611 nan 8.240 nan 0.000 0.872 281 D N 0.948 121.383 120.400 0.058 0.000 3.025 281 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 281 D C 0.990 177.306 176.300 0.026 0.000 1.267 281 D CA 1.176 55.198 54.000 0.036 0.000 0.736 281 D CB -1.343 39.477 40.800 0.034 0.000 0.883 281 D HN 0.720 nan 8.370 nan 0.000 0.388 282 G N 0.360 109.167 108.800 0.012 0.000 4.020 282 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.195 282 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.195 282 G C -0.206 174.666 174.900 -0.047 0.000 1.819 282 G CA -0.395 44.699 45.100 -0.010 0.000 1.109 282 G HN 0.402 nan 8.290 nan 0.000 0.385 283 K N 2.302 122.666 120.400 -0.059 0.000 2.339 283 K HA 0.390 4.710 4.320 -0.000 0.000 0.286 283 K C 1.115 177.615 176.600 -0.167 0.000 1.050 283 K CA 0.148 56.310 56.287 -0.207 0.000 0.956 283 K CB 0.854 33.167 32.500 -0.313 0.000 0.990 283 K HN 0.642 nan 8.250 nan 0.000 0.475 284 N N 2.079 120.650 118.700 -0.216 0.000 2.651 284 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 284 N C -0.235 175.283 175.510 0.013 0.000 1.149 284 N CA 0.651 53.642 53.050 -0.097 0.000 0.933 284 N CB -0.435 37.991 38.487 -0.102 0.000 0.974 284 N HN 0.641 nan 8.380 nan 0.000 0.448 285 Y N -3.361 116.931 120.300 -0.013 0.000 2.598 285 Y HA 0.621 5.171 4.550 -0.000 0.000 0.340 285 Y C -0.530 175.373 175.900 0.005 0.000 1.038 285 Y CA -2.052 56.036 58.100 -0.020 0.000 1.100 285 Y CB 0.857 39.289 38.460 -0.046 0.000 1.281 285 Y HN -0.203 nan 8.280 nan 0.000 0.488 286 c N 2.724 121.429 118.600 0.175 0.000 2.400 286 c HA 0.248 4.818 4.570 -0.000 0.000 0.457 286 c C 1.603 175.716 174.090 0.039 0.000 1.020 286 c CA 0.141 56.533 56.329 0.106 0.000 1.258 286 c CB -1.280 41.274 42.510 0.073 0.000 1.532 286 c HN 1.092 nan 8.230 nan 0.000 0.537 287 G N 1.509 110.337 108.800 0.047 0.000 2.985 287 G HA2 0.199 4.159 3.960 -0.000 0.000 0.209 287 G HA3 0.199 4.159 3.960 -0.000 0.000 0.209 287 G C 0.388 175.447 174.900 0.265 0.000 1.165 287 G CA 0.238 45.334 45.100 -0.007 0.000 0.776 287 G HN 0.607 nan 8.290 nan 0.000 0.541 288 L N 1.737 123.129 121.223 0.282 0.000 2.362 288 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 288 L C -2.269 174.650 176.870 0.083 0.000 0.998 288 L CA -2.128 52.833 54.840 0.202 0.000 0.820 288 L CB 2.616 44.735 42.059 0.099 0.000 1.270 288 L HN -0.097 nan 8.230 nan 0.000 0.415 289 P HA 0.160 nan 4.420 nan 0.000 0.271 289 P C -0.456 176.754 177.300 -0.150 0.000 1.218 289 P CA -0.040 62.754 63.100 -0.511 0.000 0.780 289 P CB 1.409 32.541 31.700 -0.947 0.000 0.901 290 G N 1.295 110.076 108.800 -0.031 0.000 2.591 290 G HA2 0.263 4.223 3.960 -0.000 0.000 0.306 290 G HA3 0.263 4.223 3.960 -0.000 0.000 0.306 290 G C -0.707 174.293 174.900 0.166 0.000 1.334 290 G CA -0.591 44.533 45.100 0.040 0.000 0.981 290 G HN 0.429 nan 8.290 nan 0.000 0.491 291 E N 0.242 120.524 120.200 0.137 0.000 2.708 291 E HA 0.179 4.529 4.350 -0.000 0.000 0.260 291 E C -0.560 176.240 176.600 0.334 0.000 0.937 291 E CA 1.289 57.824 56.400 0.224 0.000 0.953 291 E CB 0.281 30.111 29.700 0.217 0.000 0.915 291 E HN 0.598 nan 8.360 nan 0.000 0.487 292 Y N 0.052 120.419 120.300 0.113 0.000 2.814 292 Y HA 0.392 4.942 4.550 -0.000 0.000 0.348 292 Y C -2.154 173.706 175.900 -0.067 0.000 1.245 292 Y CA -1.428 56.630 58.100 -0.069 0.000 1.086 292 Y CB 0.979 39.378 38.460 -0.103 0.000 1.373 292 Y HN 0.598 nan 8.280 nan 0.000 0.451 293 W N 5.413 126.278 121.300 -0.724 0.000 2.533 293 W HA 0.444 5.104 4.660 -0.000 0.000 0.291 293 W C -1.686 174.526 176.519 -0.511 0.000 1.013 293 W CA -1.147 55.729 57.345 -0.783 0.000 1.436 293 W CB 1.369 30.142 29.460 -1.143 0.000 1.291 293 W HN 0.949 nan 8.180 nan 0.000 0.396 294 L N 6.535 127.443 121.223 -0.526 0.000 2.660 294 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 294 L C 1.368 177.854 176.870 -0.640 0.000 1.194 294 L CA 0.988 55.669 54.840 -0.265 0.000 0.945 294 L CB -0.046 41.968 42.059 -0.075 0.000 1.212 294 L HN 0.610 nan 8.230 nan 0.000 0.490 295 G N 4.443 112.981 108.800 -0.437 0.000 2.996 295 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.224 295 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.224 295 G C 0.629 175.283 174.900 -0.411 0.000 1.104 295 G CA 0.593 45.485 45.100 -0.346 0.000 0.874 295 G HN 0.994 nan 8.290 nan 0.000 0.508 296 N N 0.250 118.780 118.700 -0.283 0.000 2.092 296 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 296 N C 1.763 177.150 175.510 -0.206 0.000 1.040 296 N CA 0.895 53.685 53.050 -0.433 0.000 0.845 296 N CB -0.025 37.771 38.487 -1.153 0.000 1.017 296 N HN 0.611 nan 8.380 nan 0.000 0.426 297 D N 1.368 121.753 120.400 -0.025 0.000 2.154 297 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 297 D C 1.681 177.977 176.300 -0.007 0.000 1.003 297 D CA 1.388 55.442 54.000 0.090 0.000 0.849 297 D CB -0.174 40.641 40.800 0.024 0.000 0.942 297 D HN 0.305 nan 8.370 nan 0.000 0.446 298 K N 0.134 120.467 120.400 -0.111 0.000 2.160 298 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 298 K C 2.359 178.920 176.600 -0.065 0.000 1.047 298 K CA 0.816 57.027 56.287 -0.127 0.000 0.930 298 K CB -0.084 32.168 32.500 -0.412 0.000 0.720 298 K HN 0.283 nan 8.250 nan 0.000 0.450 299 I N 0.216 120.721 120.570 -0.109 0.000 2.206 299 I HA -0.212 3.958 4.170 -0.000 0.000 0.239 299 I C 2.552 178.658 176.117 -0.019 0.000 1.078 299 I CA 0.785 62.048 61.300 -0.061 0.000 1.367 299 I CB -0.431 37.520 38.000 -0.081 0.000 1.078 299 I HN 0.075 nan 8.210 nan 0.000 0.413 300 S N 0.089 115.813 115.700 0.040 0.000 2.461 300 S HA -0.259 4.211 4.470 -0.000 0.000 0.246 300 S C 1.915 176.521 174.600 0.010 0.000 1.007 300 S CA 1.619 59.863 58.200 0.073 0.000 0.976 300 S CB -0.230 63.112 63.200 0.236 0.000 0.763 300 S HN 0.406 nan 8.310 nan 0.000 0.508 301 Q N 0.193 119.999 119.800 0.010 0.000 2.387 301 Q HA 0.168 4.508 4.340 -0.000 0.000 0.208 301 Q C 2.137 178.140 176.000 0.006 0.000 0.935 301 Q CA 0.610 56.419 55.803 0.010 0.000 0.891 301 Q CB -0.321 28.436 28.738 0.033 0.000 1.007 301 Q HN 0.582 nan 8.270 nan 0.000 0.548 302 L N 1.417 122.654 121.223 0.023 0.000 2.265 302 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 302 L C 2.435 179.300 176.870 -0.009 0.000 1.117 302 L CA 1.766 56.626 54.840 0.033 0.000 0.782 302 L CB -0.943 41.160 42.059 0.075 0.000 0.914 302 L HN 0.317 nan 8.230 nan 0.000 0.441 303 T N -3.644 110.867 114.554 -0.072 0.000 3.055 303 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 303 T C 1.919 176.553 174.700 -0.110 0.000 1.111 303 T CA 0.094 62.100 62.100 -0.157 0.000 1.118 303 T CB -0.068 68.556 68.868 -0.407 0.000 0.909 303 T HN 0.127 nan 8.240 nan 0.000 0.501 304 R N 0.902 121.360 120.500 -0.070 0.000 2.280 304 R HA 0.267 4.607 4.340 -0.000 0.000 0.207 304 R C 1.159 177.442 176.300 -0.028 0.000 1.043 304 R CA 0.262 56.334 56.100 -0.048 0.000 1.006 304 R CB -0.657 29.623 30.300 -0.032 0.000 0.885 304 R HN 0.542 nan 8.270 nan 0.000 0.467 305 M N 0.924 120.512 119.600 -0.019 0.000 3.722 305 M HA 0.123 4.603 4.480 -0.000 0.000 0.183 305 M C 0.663 176.961 176.300 -0.003 0.000 1.485 305 M CA 0.222 55.518 55.300 -0.006 0.000 1.685 305 M CB -0.373 32.229 32.600 0.004 0.000 1.198 305 M HN 0.220 nan 8.290 nan 0.000 0.494 306 G N 1.893 110.685 108.800 -0.014 0.000 2.642 306 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 306 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 306 G C -2.877 172.007 174.900 -0.027 0.000 1.338 306 G CA -1.162 43.929 45.100 -0.016 0.000 0.883 306 G HN 0.397 nan 8.290 nan 0.000 0.570 307 P HA 0.338 nan 4.420 nan 0.000 0.266 307 P C -0.372 176.915 177.300 -0.022 0.000 1.215 307 P CA 0.582 63.649 63.100 -0.054 0.000 0.763 307 P CB 0.684 32.312 31.700 -0.119 0.000 0.806 308 T N 3.283 117.848 114.554 0.019 0.000 2.792 308 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 308 T C 0.220 175.065 174.700 0.242 0.000 0.990 308 T CA -0.596 61.562 62.100 0.097 0.000 0.960 308 T CB 1.400 70.296 68.868 0.047 0.000 0.939 308 T HN 0.329 nan 8.240 nan 0.000 0.439 309 E N 1.371 121.762 120.200 0.319 0.000 2.397 309 E HA 0.509 4.859 4.350 -0.000 0.000 0.254 309 E C -0.649 176.352 176.600 0.668 0.000 1.231 309 E CA -0.773 55.953 56.400 0.542 0.000 0.954 309 E CB 0.589 30.679 29.700 0.650 0.000 1.024 309 E HN 0.341 nan 8.360 nan 0.000 0.481 310 L N 0.788 122.413 121.223 0.669 0.000 2.710 310 L HA 0.295 4.635 4.340 -0.000 0.000 0.262 310 L C -2.172 174.517 176.870 -0.302 0.000 0.940 310 L CA -0.570 54.416 54.840 0.243 0.000 0.944 310 L CB 1.469 43.551 42.059 0.039 0.000 1.348 310 L HN 0.348 nan 8.230 nan 0.000 0.425 311 L N 6.406 127.302 121.223 -0.546 0.000 2.313 311 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 311 L C -0.979 175.605 176.870 -0.476 0.000 1.028 311 L CA -0.112 54.225 54.840 -0.839 0.000 0.871 311 L CB 0.661 41.873 42.059 -1.412 0.000 1.242 311 L HN 0.624 nan 8.230 nan 0.000 0.434 312 I N 4.267 124.657 120.570 -0.300 0.000 2.291 312 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 312 I C 0.345 176.250 176.117 -0.353 0.000 1.064 312 I CA -0.070 61.075 61.300 -0.257 0.000 1.269 312 I CB 0.808 38.712 38.000 -0.160 0.000 1.418 312 I HN 0.630 nan 8.210 nan 0.000 0.485 313 E N 7.849 127.840 120.200 -0.349 0.000 2.303 313 E HA 0.861 5.211 4.350 -0.000 0.000 0.254 313 E C -0.819 175.589 176.600 -0.321 0.000 0.979 313 E CA -0.859 55.330 56.400 -0.352 0.000 0.843 313 E CB 1.940 31.450 29.700 -0.317 0.000 1.245 313 E HN 0.564 nan 8.360 nan 0.000 0.413 314 M N 0.121 119.551 119.600 -0.282 0.000 2.958 314 M HA 0.342 4.822 4.480 -0.000 0.000 0.265 314 M C -1.967 174.274 176.300 -0.097 0.000 0.976 314 M CA -0.963 54.225 55.300 -0.186 0.000 0.792 314 M CB 1.596 34.094 32.600 -0.170 0.000 1.668 314 M HN 0.409 nan 8.290 nan 0.000 0.559 315 E N 1.999 122.183 120.200 -0.026 0.000 2.314 315 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 315 E C -2.188 174.449 176.600 0.061 0.000 0.884 315 E CA -0.518 55.915 56.400 0.055 0.000 0.753 315 E CB 2.653 32.332 29.700 -0.034 0.000 1.213 315 E HN 0.779 nan 8.360 nan 0.000 0.432 316 D N 2.263 122.793 120.400 0.217 0.000 2.217 316 D HA 0.095 4.735 4.640 -0.000 0.000 0.248 316 D C 0.509 176.885 176.300 0.127 0.000 1.008 316 D CA -0.573 53.537 54.000 0.183 0.000 0.914 316 D CB 0.419 41.483 40.800 0.439 0.000 1.182 316 D HN 0.584 nan 8.370 nan 0.000 0.451 317 W N 1.431 122.722 121.300 -0.014 0.000 2.279 317 W HA -0.199 4.461 4.660 -0.000 0.000 0.298 317 W C 1.998 178.540 176.519 0.038 0.000 1.228 317 W CA 1.092 58.415 57.345 -0.037 0.000 1.230 317 W CB -0.588 28.800 29.460 -0.120 0.000 1.138 317 W HN 0.419 nan 8.180 nan 0.000 0.532 318 K N -0.096 120.494 120.400 0.317 0.000 2.551 318 K HA 0.285 4.605 4.320 -0.000 0.000 0.204 318 K C 1.577 178.267 176.600 0.149 0.000 1.033 318 K CA 0.663 57.072 56.287 0.203 0.000 1.187 318 K CB -0.438 32.166 32.500 0.172 0.000 0.900 318 K HN 0.145 nan 8.250 nan 0.000 0.499 319 G N 0.699 109.578 108.800 0.132 0.000 2.812 319 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 319 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 319 G C 0.083 175.051 174.900 0.113 0.000 1.275 319 G CA 0.137 45.293 45.100 0.093 0.000 0.769 319 G HN 0.572 nan 8.290 nan 0.000 0.527 320 D N 2.115 122.612 120.400 0.162 0.000 2.505 320 D HA 0.379 5.019 4.640 -0.000 0.000 0.229 320 D C 0.618 177.068 176.300 0.251 0.000 1.215 320 D CA 1.456 55.585 54.000 0.216 0.000 0.880 320 D CB 0.176 41.167 40.800 0.318 0.000 1.228 320 D HN 0.954 nan 8.370 nan 0.000 0.497 321 K N -0.535 119.950 120.400 0.141 0.000 2.578 321 K HA 0.636 4.956 4.320 -0.000 0.000 0.269 321 K C -1.343 175.089 176.600 -0.281 0.000 0.941 321 K CA -1.019 55.254 56.287 -0.024 0.000 0.847 321 K CB 1.562 34.036 32.500 -0.044 0.000 1.397 321 K HN 0.221 nan 8.250 nan 0.000 0.422 322 V N -2.230 117.364 119.914 -0.533 0.000 3.202 322 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 322 V C -1.473 174.322 176.094 -0.499 0.000 1.283 322 V CA -0.962 60.991 62.300 -0.579 0.000 1.065 322 V CB 1.924 33.201 31.823 -0.910 0.000 1.079 322 V HN 1.085 nan 8.190 nan 0.000 0.448 323 K N 1.017 121.178 120.400 -0.398 0.000 2.430 323 K HA 0.956 5.276 4.320 -0.000 0.000 0.268 323 K C -1.070 175.385 176.600 -0.241 0.000 1.043 323 K CA -0.546 55.530 56.287 -0.351 0.000 0.899 323 K CB 2.343 34.663 32.500 -0.299 0.000 1.472 323 K HN 2.007 nan 8.250 nan 0.000 0.451 324 A N 1.642 124.368 122.820 -0.156 0.000 2.684 324 A HA 0.275 4.595 4.320 -0.000 0.000 0.289 324 A C -1.544 176.097 177.584 0.096 0.000 1.139 324 A CA -0.660 51.419 52.037 0.071 0.000 0.793 324 A CB 0.202 19.530 19.000 0.547 0.000 1.334 324 A HN 0.667 nan 8.150 nan 0.000 0.408 325 H N 1.179 120.140 119.070 -0.181 0.000 2.610 325 H HA 0.435 4.991 4.556 -0.000 0.000 0.336 325 H C -1.358 173.913 175.328 -0.096 0.000 1.087 325 H CA 0.309 56.323 56.048 -0.057 0.000 1.405 325 H CB 0.604 30.313 29.762 -0.088 0.000 1.460 325 H HN 0.584 nan 8.280 nan 0.000 0.538 326 Y N 2.556 123.135 120.300 0.463 0.000 2.837 326 Y HA 0.175 4.725 4.550 -0.000 0.000 0.356 326 Y C 1.553 177.657 175.900 0.340 0.000 1.035 326 Y CA -0.482 57.817 58.100 0.332 0.000 1.165 326 Y CB 1.213 39.824 38.460 0.252 0.000 1.147 326 Y HN 0.883 nan 8.280 nan 0.000 0.628 327 G N 1.332 110.283 108.800 0.252 0.000 2.568 327 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 327 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 327 G C 0.805 175.800 174.900 0.158 0.000 1.104 327 G CA 0.844 46.012 45.100 0.115 0.000 0.738 327 G HN 0.684 nan 8.290 nan 0.000 0.574 328 G N -0.581 108.367 108.800 0.247 0.000 2.938 328 G HA2 0.489 4.449 3.960 -0.000 0.000 0.308 328 G HA3 0.489 4.449 3.960 -0.000 0.000 0.308 328 G C -1.639 173.463 174.900 0.337 0.000 1.422 328 G CA -0.640 44.587 45.100 0.212 0.000 1.071 328 G HN 0.157 nan 8.290 nan 0.000 0.530 329 F N 2.946 122.966 119.950 0.116 0.000 2.561 329 F HA 0.797 5.324 4.527 -0.000 0.000 0.313 329 F C -0.614 175.202 175.800 0.027 0.000 1.126 329 F CA -1.130 56.911 58.000 0.067 0.000 0.918 329 F CB 2.484 41.545 39.000 0.101 0.000 1.199 329 F HN 0.458 nan 8.300 nan 0.000 0.444 330 T N 3.062 117.361 114.554 -0.424 0.000 3.172 330 T HA 0.584 4.934 4.350 -0.000 0.000 0.320 330 T C -1.786 172.665 174.700 -0.414 0.000 1.085 330 T CA -0.752 61.035 62.100 -0.522 0.000 1.052 330 T CB 0.792 69.540 68.868 -0.200 0.000 1.107 330 T HN 0.478 nan 8.240 nan 0.000 0.458 331 V N 4.485 124.151 119.914 -0.413 0.000 2.318 331 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 331 V C 0.597 176.712 176.094 0.035 0.000 1.030 331 V CA -0.698 61.571 62.300 -0.053 0.000 0.844 331 V CB 0.951 32.861 31.823 0.145 0.000 1.015 331 V HN 0.868 nan 8.190 nan 0.000 0.460 332 Q N 3.160 122.994 119.800 0.056 0.000 2.624 332 Q HA 0.012 4.352 4.340 -0.000 0.000 0.256 332 Q C 0.507 176.521 176.000 0.024 0.000 1.119 332 Q CA 0.244 56.062 55.803 0.025 0.000 0.995 332 Q CB 0.344 29.088 28.738 0.009 0.000 1.318 332 Q HN 0.981 nan 8.270 nan 0.000 0.534 333 N N -0.731 117.932 118.700 -0.060 0.000 2.416 333 N HA -0.095 4.645 4.740 -0.000 0.000 0.246 333 N C 0.391 175.683 175.510 -0.363 0.000 1.260 333 N CA 0.120 53.084 53.050 -0.143 0.000 0.897 333 N CB 0.311 38.728 38.487 -0.116 0.000 1.110 333 N HN 0.599 nan 8.380 nan 0.000 0.439 334 E N -0.152 119.678 120.200 -0.616 0.000 2.501 334 E HA -0.179 4.171 4.350 -0.000 0.000 0.203 334 E C 0.893 177.200 176.600 -0.489 0.000 1.072 334 E CA 0.626 56.410 56.400 -1.026 0.000 0.885 334 E CB -0.248 28.925 29.700 -0.879 0.000 0.813 334 E HN 0.718 nan 8.360 nan 0.000 0.556 335 A N 0.885 123.522 122.820 -0.304 0.000 1.911 335 A HA -0.000 4.320 4.320 -0.000 0.000 0.212 335 A C 1.467 178.954 177.584 -0.161 0.000 1.189 335 A CA 0.325 52.259 52.037 -0.171 0.000 0.639 335 A CB 0.114 19.048 19.000 -0.111 0.000 0.839 335 A HN 0.155 nan 8.150 nan 0.000 0.449 336 N N 1.515 120.101 118.700 -0.190 0.000 2.484 336 N HA 0.044 4.784 4.740 -0.000 0.000 0.245 336 N C -0.757 174.442 175.510 -0.519 0.000 1.184 336 N CA 0.113 53.028 53.050 -0.225 0.000 0.884 336 N CB 0.104 38.527 38.487 -0.106 0.000 1.182 336 N HN 0.193 nan 8.380 nan 0.000 0.493 337 K N 0.686 120.829 120.400 -0.428 0.000 4.040 337 K HA -0.237 4.083 4.320 -0.000 0.000 0.279 337 K C -0.335 176.167 176.600 -0.163 0.000 0.890 337 K CA 0.330 56.406 56.287 -0.353 0.000 0.782 337 K CB -2.207 29.822 32.500 -0.785 0.000 1.613 337 K HN 0.394 nan 8.250 nan 0.000 0.440 338 Y N -1.991 118.320 120.300 0.018 0.000 4.135 338 Y HA -0.368 4.181 4.550 -0.000 0.000 0.208 338 Y C 1.328 177.383 175.900 0.258 0.000 1.073 338 Y CA 1.744 59.939 58.100 0.159 0.000 1.577 338 Y CB -1.876 36.742 38.460 0.264 0.000 1.497 338 Y HN 0.683 nan 8.280 nan 0.000 0.613 339 Q N 0.770 120.667 119.800 0.161 0.000 2.943 339 Q HA -0.091 4.249 4.340 -0.000 0.000 0.398 339 Q C -0.058 175.994 176.000 0.086 0.000 1.173 339 Q CA 0.792 56.717 55.803 0.203 0.000 1.154 339 Q CB 0.207 29.045 28.738 0.167 0.000 1.158 339 Q HN 0.592 nan 8.270 nan 0.000 0.479 340 I N 3.482 123.974 120.570 -0.131 0.000 2.355 340 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 340 I C -1.183 174.809 176.117 -0.209 0.000 0.999 340 I CA -0.417 60.615 61.300 -0.447 0.000 1.163 340 I CB 1.344 38.489 38.000 -1.426 0.000 1.316 340 I HN 0.604 nan 8.210 nan 0.000 0.454 341 S N 7.206 122.847 115.700 -0.098 0.000 2.449 341 S HA 0.685 5.155 4.470 -0.000 0.000 0.310 341 S C -0.627 174.017 174.600 0.074 0.000 1.096 341 S CA -0.648 57.548 58.200 -0.006 0.000 1.095 341 S CB 1.679 64.884 63.200 0.009 0.000 1.007 341 S HN 0.560 nan 8.310 nan 0.000 0.474 342 V N 1.088 121.069 119.914 0.112 0.000 2.971 342 V HA 0.953 5.073 4.120 -0.000 0.000 0.309 342 V C -1.127 175.146 176.094 0.298 0.000 1.130 342 V CA -1.007 61.436 62.300 0.239 0.000 0.964 342 V CB 1.709 33.603 31.823 0.118 0.000 1.029 342 V HN 0.979 nan 8.190 nan 0.000 0.427 343 N N 0.812 119.723 118.700 0.353 0.000 3.106 343 N HA 0.487 5.227 4.740 -0.000 0.000 0.253 343 N C -0.605 175.037 175.510 0.220 0.000 1.506 343 N CA -0.536 52.666 53.050 0.253 0.000 0.876 343 N CB 1.167 39.743 38.487 0.147 0.000 1.452 343 N HN 0.799 nan 8.380 nan 0.000 0.542 344 K N -1.430 119.046 120.400 0.126 0.000 3.117 344 K HA -0.269 4.051 4.320 -0.000 0.000 0.269 344 K C -1.166 175.434 176.600 0.000 0.000 1.098 344 K CA 0.462 56.782 56.287 0.057 0.000 0.785 344 K CB -1.709 30.811 32.500 0.033 0.000 1.242 344 K HN 0.578 nan 8.250 nan 0.000 0.491 345 Y N 1.555 121.754 120.300 -0.169 0.000 2.677 345 Y HA 0.030 4.580 4.550 -0.000 0.000 0.335 345 Y C 0.585 176.354 175.900 -0.217 0.000 1.162 345 Y CA 0.339 58.188 58.100 -0.419 0.000 1.483 345 Y CB 0.371 38.476 38.460 -0.593 0.000 1.209 345 Y HN 0.082 nan 8.280 nan 0.000 0.528 346 R N 3.412 123.412 120.500 -0.833 0.000 3.024 346 R HA 0.876 5.216 4.340 -0.000 0.000 0.224 346 R C -0.166 175.432 176.300 -1.170 0.000 1.490 346 R CA -0.461 55.229 56.100 -0.683 0.000 1.057 346 R CB 0.855 30.962 30.300 -0.323 0.000 1.723 346 R HN 1.010 nan 8.270 nan 0.000 0.520 347 G N -1.043 107.392 108.800 -0.609 0.000 2.539 347 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 347 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 347 G C 0.103 174.888 174.900 -0.191 0.000 1.258 347 G CA -0.209 44.619 45.100 -0.453 0.000 0.846 347 G HN 0.653 nan 8.290 nan 0.000 0.647 348 T N -2.385 112.095 114.554 -0.122 0.000 3.010 348 T HA 0.553 4.903 4.350 -0.000 0.000 0.257 348 T C 2.193 176.827 174.700 -0.111 0.000 1.020 348 T CA 1.351 63.397 62.100 -0.090 0.000 0.938 348 T CB 0.631 69.404 68.868 -0.158 0.000 1.049 348 T HN 1.958 nan 8.240 nan 0.000 0.522 349 A N 1.382 124.154 122.820 -0.080 0.000 2.167 349 A HA 0.596 4.916 4.320 -0.000 0.000 0.214 349 A C 1.490 179.373 177.584 0.498 0.000 1.151 349 A CA 0.412 52.404 52.037 -0.075 0.000 0.735 349 A CB -1.038 17.794 19.000 -0.279 0.000 0.802 349 A HN 1.624 nan 8.150 nan 0.000 0.467 350 G N -0.288 108.815 108.800 0.505 0.000 3.436 350 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.685 350 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.685 350 G C -0.330 174.708 174.900 0.229 0.000 1.039 350 G CA -0.120 45.212 45.100 0.388 0.000 0.879 350 G HN 0.609 nan 8.290 nan 0.000 0.478 351 N N 1.301 119.704 118.700 -0.494 0.000 2.526 351 N HA 0.245 4.985 4.740 -0.000 0.000 0.302 351 N C 1.704 177.018 175.510 -0.327 0.000 1.232 351 N CA 0.536 52.943 53.050 -1.071 0.000 1.127 351 N CB -0.109 37.364 38.487 -1.690 0.000 1.476 351 N HN 0.906 nan 8.380 nan 0.000 0.498 352 A N 3.029 125.726 122.820 -0.205 0.000 2.169 352 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 352 A C 1.784 179.306 177.584 -0.103 0.000 1.153 352 A CA 0.331 52.143 52.037 -0.376 0.000 0.756 352 A CB 0.121 18.471 19.000 -1.083 0.000 0.813 352 A HN 0.628 nan 8.150 nan 0.000 0.471 353 L N -1.627 119.671 121.223 0.126 0.000 2.221 353 L HA 0.045 4.385 4.340 -0.000 0.000 0.202 353 L C 2.699 179.676 176.870 0.178 0.000 1.074 353 L CA 0.627 55.625 54.840 0.262 0.000 0.795 353 L CB -0.292 41.864 42.059 0.162 0.000 0.960 353 L HN 0.372 nan 8.230 nan 0.000 0.458 354 M N -0.434 119.281 119.600 0.192 0.000 2.184 354 M HA -0.060 4.420 4.480 -0.000 0.000 0.244 354 M C 1.456 177.754 176.300 -0.003 0.000 1.141 354 M CA 1.123 56.489 55.300 0.110 0.000 1.161 354 M CB -0.493 32.192 32.600 0.141 0.000 1.237 354 M HN 0.025 nan 8.290 nan 0.000 0.444 355 D N 1.049 121.404 120.400 -0.074 0.000 2.417 355 D HA 0.054 4.694 4.640 -0.000 0.000 0.225 355 D C 0.917 177.164 176.300 -0.089 0.000 0.983 355 D CA 1.045 54.990 54.000 -0.091 0.000 0.949 355 D CB -0.720 39.995 40.800 -0.143 0.000 0.879 355 D HN 0.607 nan 8.370 nan 0.000 0.520 356 G N -0.020 108.723 108.800 -0.095 0.000 2.888 356 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.441 356 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.441 356 G C 0.056 174.876 174.900 -0.133 0.000 1.461 356 G CA -0.456 44.571 45.100 -0.121 0.000 0.897 356 G HN 0.557 nan 8.290 nan 0.000 0.547 357 A N 0.388 123.121 122.820 -0.145 0.000 2.492 357 A HA 0.622 4.942 4.320 -0.000 0.000 0.254 357 A C 1.564 179.092 177.584 -0.094 0.000 1.091 357 A CA 1.155 53.111 52.037 -0.134 0.000 0.768 357 A CB 0.378 19.290 19.000 -0.147 0.000 1.028 357 A HN 1.644 nan 8.150 nan 0.000 0.498 358 S N 1.211 116.870 115.700 -0.070 0.000 2.335 358 S HA -0.130 4.340 4.470 -0.000 0.000 0.216 358 S C 1.869 176.451 174.600 -0.030 0.000 1.032 358 S CA 1.414 59.591 58.200 -0.039 0.000 1.000 358 S CB -0.257 62.938 63.200 -0.009 0.000 0.928 358 S HN 0.945 nan 8.310 nan 0.000 0.434 359 Q N 2.288 122.075 119.800 -0.021 0.000 2.271 359 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 359 Q C 0.111 176.091 176.000 -0.033 0.000 0.860 359 Q CA 0.373 56.165 55.803 -0.017 0.000 0.991 359 Q CB -1.003 27.732 28.738 -0.005 0.000 1.232 359 Q HN 0.475 nan 8.270 nan 0.000 0.410 360 L N -0.900 120.297 121.223 -0.044 0.000 2.532 360 L HA 0.659 4.999 4.340 -0.000 0.000 0.245 360 L C -0.255 176.585 176.870 -0.049 0.000 1.319 360 L CA -1.226 53.581 54.840 -0.054 0.000 1.365 360 L CB 1.000 43.013 42.059 -0.076 0.000 1.736 360 L HN 0.152 nan 8.230 nan 0.000 0.517 361 M N -0.697 118.869 119.600 -0.057 0.000 2.426 361 M HA 0.320 4.800 4.480 -0.000 0.000 0.289 361 M C 0.293 176.560 176.300 -0.055 0.000 1.168 361 M CA -0.211 55.060 55.300 -0.050 0.000 0.933 361 M CB 1.204 33.779 32.600 -0.042 0.000 1.750 361 M HN 0.718 nan 8.290 nan 0.000 0.494 362 G N 2.088 110.859 108.800 -0.047 0.000 2.664 362 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.595 362 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.595 362 G C 0.895 175.760 174.900 -0.058 0.000 1.190 362 G CA 1.437 46.508 45.100 -0.047 0.000 0.891 362 G HN 0.902 nan 8.290 nan 0.000 0.663 363 E N -0.375 119.792 120.200 -0.055 0.000 2.197 363 E HA -0.261 4.089 4.350 -0.000 0.000 0.205 363 E C 2.374 178.923 176.600 -0.085 0.000 1.029 363 E CA 1.725 58.087 56.400 -0.064 0.000 0.828 363 E CB -0.135 29.529 29.700 -0.059 0.000 0.737 363 E HN 0.486 nan 8.360 nan 0.000 0.464 364 N N -0.186 118.462 118.700 -0.086 0.000 2.173 364 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 364 N C 1.822 177.265 175.510 -0.111 0.000 1.025 364 N CA 0.833 53.819 53.050 -0.106 0.000 0.852 364 N CB -0.232 38.197 38.487 -0.096 0.000 0.998 364 N HN 0.181 nan 8.380 nan 0.000 0.427 365 R N 1.105 121.548 120.500 -0.094 0.000 2.155 365 R HA -0.130 4.210 4.340 -0.000 0.000 0.215 365 R C 2.129 178.365 176.300 -0.106 0.000 1.123 365 R CA 2.733 58.774 56.100 -0.099 0.000 0.882 365 R CB -1.014 29.239 30.300 -0.079 0.000 0.789 365 R HN 0.242 nan 8.270 nan 0.000 0.452 366 T N 0.338 114.840 114.554 -0.086 0.000 2.924 366 T HA -0.305 4.045 4.350 -0.000 0.000 0.256 366 T C 1.650 176.295 174.700 -0.092 0.000 1.033 366 T CA 2.196 64.248 62.100 -0.080 0.000 1.165 366 T CB -0.837 67.996 68.868 -0.059 0.000 0.814 366 T HN 0.668 nan 8.240 nan 0.000 0.509 367 M N 1.603 121.141 119.600 -0.103 0.000 2.608 367 M HA 0.333 4.813 4.480 -0.000 0.000 0.224 367 M C 0.938 177.158 176.300 -0.133 0.000 1.204 367 M CA 0.656 55.893 55.300 -0.105 0.000 0.984 367 M CB -0.312 32.218 32.600 -0.117 0.000 1.691 367 M HN 0.275 nan 8.290 nan 0.000 0.469 368 T N -1.892 112.562 114.554 -0.167 0.000 3.442 368 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 368 T C -0.146 174.343 174.700 -0.351 0.000 1.007 368 T CA -0.519 61.434 62.100 -0.245 0.000 0.962 368 T CB -0.323 68.414 68.868 -0.219 0.000 1.187 368 T HN 0.416 nan 8.240 nan 0.000 0.490 369 I N 2.459 122.874 120.570 -0.258 0.000 2.325 369 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 369 I C 1.187 177.176 176.117 -0.214 0.000 1.019 369 I CA -0.896 60.284 61.300 -0.200 0.000 1.302 369 I CB 0.937 38.885 38.000 -0.087 0.000 1.401 369 I HN 0.303 nan 8.210 nan 0.000 0.485 370 H N 3.603 122.714 119.070 0.067 0.000 2.520 370 H HA 0.113 4.669 4.556 -0.000 0.000 0.279 370 H C 0.941 176.252 175.328 -0.028 0.000 0.990 370 H CA 0.155 56.244 56.048 0.068 0.000 1.288 370 H CB 0.134 29.974 29.762 0.131 0.000 1.446 370 H HN 0.538 nan 8.280 nan 0.000 0.538 371 N N 0.632 119.371 118.700 0.065 0.000 2.297 371 N HA -0.077 4.663 4.740 -0.000 0.000 0.232 371 N C 1.323 176.843 175.510 0.016 0.000 1.311 371 N CA 1.437 54.494 53.050 0.011 0.000 0.897 371 N CB 0.530 39.044 38.487 0.046 0.000 1.137 371 N HN 0.479 nan 8.380 nan 0.000 0.449 372 G N 0.370 109.180 108.800 0.016 0.000 2.216 372 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.269 372 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.269 372 G C 0.362 175.321 174.900 0.099 0.000 0.981 372 G CA 0.742 45.872 45.100 0.051 0.000 0.658 372 G HN 0.473 nan 8.290 nan 0.000 0.539 373 M N -0.364 119.298 119.600 0.103 0.000 2.274 373 M HA 0.602 5.082 4.480 -0.000 0.000 0.344 373 M C 0.529 177.124 176.300 0.490 0.000 1.161 373 M CA -1.341 54.095 55.300 0.227 0.000 1.126 373 M CB 0.387 33.125 32.600 0.231 0.000 1.522 373 M HN -0.050 nan 8.290 nan 0.000 0.461 374 F N 1.071 121.181 119.950 0.267 0.000 2.378 374 F HA 0.342 4.869 4.527 -0.000 0.000 0.319 374 F C 0.157 176.253 175.800 0.493 0.000 1.155 374 F CA -1.105 57.114 58.000 0.366 0.000 1.157 374 F CB 0.284 39.423 39.000 0.232 0.000 1.252 374 F HN 0.345 nan 8.300 nan 0.000 0.550 375 F N 0.821 121.032 119.950 0.434 0.000 2.385 375 F HA 0.466 4.993 4.527 -0.000 0.000 0.336 375 F C 0.146 175.915 175.800 -0.051 0.000 1.100 375 F CA 0.169 58.133 58.000 -0.060 0.000 1.116 375 F CB 1.052 40.001 39.000 -0.085 0.000 1.166 375 F HN 0.239 nan 8.300 nan 0.000 0.511 376 S N 2.227 117.669 115.700 -0.430 0.000 2.569 376 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 376 S C -0.589 173.832 174.600 -0.299 0.000 1.111 376 S CA -0.273 57.809 58.200 -0.196 0.000 0.887 376 S CB 1.494 64.721 63.200 0.046 0.000 1.095 376 S HN 0.909 nan 8.310 nan 0.000 0.476 377 T N 0.030 114.471 114.554 -0.188 0.000 2.693 377 T HA 0.467 4.817 4.350 -0.000 0.000 0.278 377 T C -0.022 174.674 174.700 -0.006 0.000 0.994 377 T CA -0.541 61.479 62.100 -0.133 0.000 1.033 377 T CB 0.292 69.072 68.868 -0.146 0.000 1.342 377 T HN 0.725 nan 8.240 nan 0.000 0.538 378 Y N 0.597 120.903 120.300 0.009 0.000 2.496 378 Y HA 0.413 4.962 4.550 -0.000 0.000 0.313 378 Y C 0.555 176.448 175.900 -0.011 0.000 1.184 378 Y CA -0.377 57.724 58.100 0.001 0.000 1.275 378 Y CB -0.592 37.881 38.460 0.022 0.000 1.103 378 Y HN 0.705 nan 8.280 nan 0.000 0.513 379 D N -0.796 119.612 120.400 0.012 0.000 2.475 379 D HA 0.132 4.772 4.640 -0.000 0.000 0.306 379 D C -0.128 176.074 176.300 -0.163 0.000 1.304 379 D CA -0.192 53.798 54.000 -0.015 0.000 0.862 379 D CB -0.134 40.659 40.800 -0.011 0.000 1.306 379 D HN 0.168 nan 8.370 nan 0.000 0.494 380 R N 1.733 122.070 120.500 -0.272 0.000 2.513 380 R HA 0.267 4.607 4.340 -0.000 0.000 0.283 380 R C -1.653 174.504 176.300 -0.238 0.000 1.535 380 R CA -0.425 55.396 56.100 -0.465 0.000 1.315 380 R CB 0.311 29.949 30.300 -1.103 0.000 1.163 380 R HN -0.133 nan 8.270 nan 0.000 0.573 381 D N 1.496 121.827 120.400 -0.116 0.000 2.352 381 D HA 0.169 4.809 4.640 -0.000 0.000 0.245 381 D C -0.378 175.939 176.300 0.029 0.000 1.224 381 D CA 0.172 54.153 54.000 -0.032 0.000 0.879 381 D CB 0.668 41.449 40.800 -0.031 0.000 1.057 381 D HN 0.382 nan 8.370 nan 0.000 0.491 382 N N 2.920 121.674 118.700 0.091 0.000 2.232 382 N HA 0.043 4.783 4.740 -0.000 0.000 0.240 382 N C -0.867 174.747 175.510 0.172 0.000 1.307 382 N CA -0.393 52.773 53.050 0.194 0.000 0.859 382 N CB 0.289 39.029 38.487 0.421 0.000 1.260 382 N HN 0.519 nan 8.380 nan 0.000 0.501 383 D N -0.424 120.067 120.400 0.152 0.000 2.390 383 D HA 0.030 4.669 4.640 -0.000 0.000 0.236 383 D C 1.439 177.834 176.300 0.158 0.000 1.189 383 D CA -0.020 54.100 54.000 0.201 0.000 0.887 383 D CB 0.703 41.621 40.800 0.197 0.000 1.198 383 D HN 0.069 nan 8.370 nan 0.000 0.444 384 G N -0.458 108.453 108.800 0.186 0.000 2.650 384 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 384 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 384 G C -0.020 174.992 174.900 0.186 0.000 1.136 384 G CA -0.368 44.807 45.100 0.125 0.000 0.789 384 G HN 0.537 nan 8.290 nan 0.000 0.536 385 W N 1.180 122.485 121.300 0.009 0.000 2.311 385 W HA 0.518 5.178 4.660 -0.000 0.000 0.310 385 W C -0.768 175.748 176.519 -0.005 0.000 1.274 385 W CA -1.667 55.674 57.345 -0.005 0.000 1.215 385 W CB 0.819 30.272 29.460 -0.011 0.000 1.227 385 W HN -0.149 nan 8.180 nan 0.000 0.523 386 L N 8.816 130.232 121.223 0.322 0.000 2.581 386 L HA 0.195 4.535 4.340 -0.000 0.000 0.241 386 L C -0.117 176.764 176.870 0.019 0.000 1.265 386 L CA 0.097 54.990 54.840 0.087 0.000 0.954 386 L CB 0.032 42.140 42.059 0.081 0.000 1.269 386 L HN 0.491 nan 8.230 nan 0.000 0.475 387 T N -0.720 113.713 114.554 -0.202 0.000 2.767 387 T HA 0.247 4.597 4.350 -0.000 0.000 0.284 387 T C 0.966 175.568 174.700 -0.164 0.000 0.973 387 T CA -0.360 61.621 62.100 -0.198 0.000 0.996 387 T CB 1.058 69.668 68.868 -0.430 0.000 0.927 387 T HN 0.489 nan 8.240 nan 0.000 0.456 388 S N 3.735 119.385 115.700 -0.082 0.000 2.894 388 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 388 S C 0.147 174.700 174.600 -0.079 0.000 0.971 388 S CA -0.113 58.049 58.200 -0.064 0.000 1.005 388 S CB -0.619 62.562 63.200 -0.031 0.000 0.799 388 S HN 0.860 nan 8.310 nan 0.000 0.527 389 D N 0.931 121.256 120.400 -0.126 0.000 2.502 389 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 389 D C -1.654 174.554 176.300 -0.153 0.000 1.092 389 D CA -2.267 51.660 54.000 -0.121 0.000 0.839 389 D CB 1.700 42.431 40.800 -0.114 0.000 1.264 389 D HN -0.127 nan 8.370 nan 0.000 0.511 390 P HA -0.064 nan 4.420 nan 0.000 0.226 390 P C 0.698 177.945 177.300 -0.089 0.000 1.153 390 P CA 0.542 63.588 63.100 -0.090 0.000 0.777 390 P CB 0.413 32.082 31.700 -0.051 0.000 0.794 391 R N -0.006 120.439 120.500 -0.092 0.000 2.275 391 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 391 R C 0.763 177.006 176.300 -0.095 0.000 0.989 391 R CA 0.462 56.521 56.100 -0.069 0.000 1.016 391 R CB 0.007 30.270 30.300 -0.062 0.000 0.918 391 R HN 0.216 nan 8.270 nan 0.000 0.473 392 K N 1.746 122.017 120.400 -0.215 0.000 2.389 392 K HA 0.259 4.579 4.320 -0.000 0.000 0.261 392 K C -0.739 175.497 176.600 -0.607 0.000 1.014 392 K CA -0.102 55.932 56.287 -0.422 0.000 0.920 392 K CB 1.517 33.653 32.500 -0.607 0.000 1.149 392 K HN -0.027 nan 8.250 nan 0.000 0.444 393 Q N 1.414 120.985 119.800 -0.381 0.000 2.313 393 Q HA 0.137 4.477 4.340 -0.000 0.000 0.260 393 Q C -0.138 175.818 176.000 -0.073 0.000 0.972 393 Q CA -0.604 55.044 55.803 -0.259 0.000 0.886 393 Q CB 1.766 30.420 28.738 -0.140 0.000 1.373 393 Q HN 0.678 nan 8.270 nan 0.000 0.416 394 c N 0.897 119.505 118.600 0.013 0.000 2.409 394 c HA -0.081 4.489 4.570 -0.000 0.000 0.305 394 c C 1.974 175.699 174.090 -0.609 0.000 1.488 394 c CA 1.364 57.583 56.329 -0.184 0.000 1.765 394 c CB -1.049 41.347 42.510 -0.190 0.000 1.649 394 c HN 0.770 nan 8.230 nan 0.000 0.581 395 S N -0.837 114.747 115.700 -0.194 0.000 2.670 395 S HA 0.067 4.537 4.470 -0.000 0.000 0.241 395 S C 1.832 176.458 174.600 0.043 0.000 1.077 395 S CA -0.017 58.184 58.200 0.001 0.000 0.899 395 S CB -0.071 63.252 63.200 0.205 0.000 0.835 395 S HN 0.552 nan 8.310 nan 0.000 0.481 396 K N 1.048 121.460 120.400 0.021 0.000 2.147 396 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 396 K C 0.406 176.905 176.600 -0.170 0.000 1.049 396 K CA 0.930 57.207 56.287 -0.017 0.000 0.936 396 K CB -0.027 32.486 32.500 0.021 0.000 0.722 396 K HN 0.593 nan 8.250 nan 0.000 0.446 397 E N 0.456 120.581 120.200 -0.126 0.000 2.285 397 E HA 0.101 4.451 4.350 -0.000 0.000 0.254 397 E C -0.687 175.842 176.600 -0.118 0.000 1.011 397 E CA -0.873 55.421 56.400 -0.176 0.000 0.873 397 E CB 0.660 30.407 29.700 0.079 0.000 1.229 397 E HN -0.001 nan 8.360 nan 0.000 0.422 398 D N 0.900 121.266 120.400 -0.057 0.000 2.904 398 D HA -0.125 4.515 4.640 -0.000 0.000 0.231 398 D C -0.134 176.165 176.300 -0.001 0.000 1.185 398 D CA 0.950 54.925 54.000 -0.042 0.000 0.783 398 D CB -1.136 39.570 40.800 -0.157 0.000 0.961 398 D HN 0.747 nan 8.370 nan 0.000 0.409 399 G N 1.125 109.932 108.800 0.012 0.000 2.198 399 G HA2 0.358 4.318 3.960 -0.000 0.000 0.280 399 G HA3 0.358 4.318 3.960 -0.000 0.000 0.280 399 G C 0.902 175.877 174.900 0.124 0.000 0.954 399 G CA 0.794 45.926 45.100 0.053 0.000 1.281 399 G HN 0.909 nan 8.290 nan 0.000 0.373 400 G N 0.912 109.835 108.800 0.205 0.000 2.931 400 G HA2 0.478 4.438 3.960 -0.000 0.000 0.675 400 G HA3 0.478 4.438 3.960 -0.000 0.000 0.675 400 G C 0.302 175.275 174.900 0.123 0.000 1.339 400 G CA -0.144 45.115 45.100 0.266 0.000 0.866 400 G HN 1.398 nan 8.290 nan 0.000 0.616 401 G N 0.635 109.352 108.800 -0.138 0.000 2.562 401 G HA2 0.504 4.464 3.960 -0.000 0.000 0.233 401 G HA3 0.504 4.464 3.960 -0.000 0.000 0.233 401 G C 0.152 174.368 174.900 -1.140 0.000 1.266 401 G CA 0.905 45.481 45.100 -0.874 0.000 0.852 401 G HN 1.790 nan 8.290 nan 0.000 0.581 402 W N 1.563 121.637 121.300 -2.044 0.000 3.131 402 W HA 0.144 4.804 4.660 -0.000 0.000 0.346 402 W C -1.477 173.934 176.519 -1.846 0.000 0.986 402 W CA -1.321 54.810 57.345 -2.023 0.000 1.016 402 W CB 0.397 29.007 29.460 -1.416 0.000 1.466 402 W HN 0.481 nan 8.180 nan 0.000 0.546 403 W N 4.690 124.955 121.300 -1.725 0.000 2.429 403 W HA 0.167 4.827 4.660 -0.000 0.000 0.431 403 W C -0.857 175.455 176.519 -0.345 0.000 1.038 403 W CA 0.010 56.833 57.345 -0.871 0.000 1.635 403 W CB -0.981 28.051 29.460 -0.713 0.000 1.721 403 W HN 0.054 nan 8.180 nan 0.000 0.366 404 Y N 2.237 122.615 120.300 0.130 0.000 2.350 404 Y HA 0.059 4.609 4.550 -0.000 0.000 0.340 404 Y C 0.698 176.719 175.900 0.202 0.000 1.006 404 Y CA -1.003 57.244 58.100 0.246 0.000 1.166 404 Y CB 0.574 39.139 38.460 0.175 0.000 1.168 404 Y HN 0.239 nan 8.280 nan 0.000 0.502 405 N N 3.247 122.161 118.700 0.357 0.000 2.776 405 N HA 0.202 4.942 4.740 -0.000 0.000 0.245 405 N C -0.308 175.271 175.510 0.115 0.000 1.121 405 N CA -0.741 52.412 53.050 0.171 0.000 0.852 405 N CB 0.256 38.784 38.487 0.067 0.000 1.142 405 N HN 0.610 nan 8.380 nan 0.000 0.514 406 R N 3.008 123.600 120.500 0.154 0.000 3.225 406 R HA -0.272 4.068 4.340 -0.000 0.000 0.245 406 R C -0.415 175.871 176.300 -0.024 0.000 0.928 406 R CA 0.870 57.013 56.100 0.071 0.000 0.632 406 R CB -2.343 27.926 30.300 -0.052 0.000 1.038 406 R HN 0.893 nan 8.270 nan 0.000 0.461 407 c N -3.240 115.431 118.600 0.118 0.000 0.168 407 c HA -0.243 4.327 4.570 -0.000 0.000 0.017 407 c C 0.367 174.660 174.090 0.338 0.000 0.171 407 c CA 0.331 56.756 56.329 0.161 0.000 0.499 407 c CB -1.026 41.496 42.510 0.020 0.000 3.212 407 c HN 0.920 nan 8.230 nan 0.000 1.118 408 H N 0.414 119.600 119.070 0.194 0.000 2.864 408 H HA 0.739 5.295 4.556 -0.000 0.000 0.354 408 H C 0.064 175.459 175.328 0.113 0.000 1.208 408 H CA -0.174 56.071 56.048 0.328 0.000 1.191 408 H CB 1.551 31.657 29.762 0.572 0.000 1.889 408 H HN 1.227 nan 8.280 nan 0.000 0.574 409 A N 0.122 123.123 122.820 0.301 0.000 2.242 409 A HA 0.604 4.924 4.320 -0.000 0.000 0.205 409 A C 0.426 178.105 177.584 0.158 0.000 1.353 409 A CA 0.534 52.587 52.037 0.027 0.000 1.005 409 A CB 0.234 19.168 19.000 -0.110 0.000 1.127 409 A HN 0.963 nan 8.150 nan 0.000 0.498 410 A N 0.150 123.289 122.820 0.531 0.000 2.408 410 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 410 A C -1.154 176.345 177.584 -0.142 0.000 1.040 410 A CA -0.469 51.628 52.037 0.099 0.000 0.707 410 A CB 0.739 19.638 19.000 -0.167 0.000 1.235 410 A HN 0.075 nan 8.150 nan 0.000 0.418 411 N N 2.626 121.129 118.700 -0.330 0.000 2.844 411 N HA 0.442 5.182 4.740 -0.000 0.000 0.268 411 N C -3.063 171.995 175.510 -0.753 0.000 1.574 411 N CA -1.605 50.970 53.050 -0.792 0.000 0.838 411 N CB 1.294 39.224 38.487 -0.929 0.000 1.177 411 N HN 0.277 nan 8.380 nan 0.000 0.495 412 P HA 0.192 nan 4.420 nan 0.000 0.275 412 P C -0.279 176.627 177.300 -0.657 0.000 1.270 412 P CA -0.015 62.617 63.100 -0.780 0.000 0.791 412 P CB 0.432 31.555 31.700 -0.961 0.000 1.089 413 N N -2.716 115.687 118.700 -0.495 0.000 2.678 413 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 413 N C 0.629 175.945 175.510 -0.323 0.000 1.119 413 N CA 1.361 54.134 53.050 -0.462 0.000 0.718 413 N CB -2.073 36.455 38.487 0.068 0.000 1.060 413 N HN 0.586 nan 8.380 nan 0.000 0.552 414 G N -0.392 108.196 108.800 -0.352 0.000 2.525 414 G HA2 0.492 4.451 3.960 -0.000 0.000 0.287 414 G HA3 0.492 4.451 3.960 -0.000 0.000 0.287 414 G C 0.469 175.294 174.900 -0.125 0.000 1.350 414 G CA -0.633 44.355 45.100 -0.187 0.000 1.039 414 G HN 0.068 nan 8.290 nan 0.000 0.513 415 R N -1.263 119.212 120.500 -0.041 0.000 2.738 415 R HA 0.048 4.388 4.340 -0.000 0.000 0.268 415 R C -1.119 175.099 176.300 -0.136 0.000 1.062 415 R CA -0.296 55.755 56.100 -0.083 0.000 1.158 415 R CB 0.307 30.527 30.300 -0.133 0.000 1.046 415 R HN 0.473 nan 8.270 nan 0.000 0.493 416 Y N 1.797 121.937 120.300 -0.266 0.000 2.518 416 Y HA 0.192 4.742 4.550 -0.000 0.000 0.344 416 Y C -0.931 174.834 175.900 -0.225 0.000 0.982 416 Y CA -0.763 57.231 58.100 -0.177 0.000 1.234 416 Y CB 0.074 38.509 38.460 -0.041 0.000 1.114 416 Y HN 0.345 nan 8.280 nan 0.000 0.515 417 Y N 4.743 124.721 120.300 -0.537 0.000 2.350 417 Y HA 0.088 4.638 4.550 -0.000 0.000 0.340 417 Y C 0.021 175.623 175.900 -0.495 0.000 1.006 417 Y CA -0.553 57.286 58.100 -0.434 0.000 1.166 417 Y CB 0.592 38.706 38.460 -0.578 0.000 1.168 417 Y HN 0.596 nan 8.280 nan 0.000 0.502 418 W N 4.813 125.932 121.300 -0.301 0.000 2.419 418 W HA 0.357 5.017 4.660 -0.000 0.000 0.312 418 W C 0.589 176.577 176.519 -0.885 0.000 1.323 418 W CA 0.877 57.971 57.345 -0.417 0.000 1.293 418 W CB 0.748 30.148 29.460 -0.100 0.000 1.324 418 W HN 0.880 nan 8.180 nan 0.000 0.512 419 G N 2.874 110.193 108.800 -2.468 0.000 2.253 419 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 419 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 419 G C 0.748 174.336 174.900 -2.187 0.000 0.997 419 G CA 0.323 44.292 45.100 -1.885 0.000 0.640 419 G HN 1.548 nan 8.290 nan 0.000 0.496 420 G N -0.279 107.325 108.800 -1.994 0.000 4.244 420 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.222 420 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.222 420 G C 0.285 174.778 174.900 -0.678 0.000 1.665 420 G CA 0.622 44.892 45.100 -1.384 0.000 1.315 420 G HN 1.152 nan 8.290 nan 0.000 0.637 421 Q N 1.432 121.044 119.800 -0.313 0.000 2.361 421 Q HA 0.513 4.853 4.340 -0.000 0.000 0.276 421 Q C -0.204 175.890 176.000 0.156 0.000 1.022 421 Q CA 0.776 56.651 55.803 0.120 0.000 0.898 421 Q CB 1.090 29.918 28.738 0.150 0.000 1.246 421 Q HN 0.975 nan 8.270 nan 0.000 0.410 422 Y N -2.423 117.841 120.300 -0.059 0.000 2.689 422 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 422 Y C -1.043 174.861 175.900 0.006 0.000 1.208 422 Y CA -1.643 56.383 58.100 -0.123 0.000 1.055 422 Y CB 0.746 38.915 38.460 -0.485 0.000 1.304 422 Y HN 0.516 nan 8.280 nan 0.000 0.455 423 T N -1.592 112.781 114.554 -0.301 0.000 2.923 423 T HA 0.252 4.602 4.350 -0.000 0.000 0.311 423 T C 0.500 174.940 174.700 -0.433 0.000 1.183 423 T CA -0.436 61.289 62.100 -0.623 0.000 1.020 423 T CB 1.085 69.584 68.868 -0.616 0.000 1.165 423 T HN 1.407 nan 8.240 nan 0.000 0.482 424 W N 2.744 123.748 121.300 -0.493 0.000 2.256 424 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 424 W C -0.184 176.327 176.519 -0.013 0.000 1.258 424 W CA 1.999 59.325 57.345 -0.031 0.000 1.269 424 W CB -1.634 27.786 29.460 -0.066 0.000 1.134 424 W HN 0.770 nan 8.180 nan 0.000 0.518 425 D N -0.076 119.602 120.400 -1.203 0.000 3.008 425 D HA 0.196 4.835 4.640 -0.000 0.000 0.242 425 D C 1.146 177.187 176.300 -0.431 0.000 1.222 425 D CA 0.275 53.635 54.000 -1.066 0.000 0.883 425 D CB -0.453 39.500 40.800 -1.412 0.000 1.110 425 D HN 0.264 nan 8.370 nan 0.000 0.455 426 M N -0.797 118.707 119.600 -0.161 0.000 1.686 426 M HA 0.211 4.691 4.480 -0.000 0.000 0.198 426 M C 0.579 176.985 176.300 0.177 0.000 1.210 426 M CA -0.181 55.137 55.300 0.030 0.000 0.885 426 M CB 0.294 32.960 32.600 0.109 0.000 1.669 426 M HN 0.081 nan 8.290 nan 0.000 0.612 427 A N 1.574 124.547 122.820 0.255 0.000 2.498 427 A HA 0.081 4.401 4.320 -0.000 0.000 0.239 427 A C 1.049 178.795 177.584 0.270 0.000 1.068 427 A CA 0.303 52.541 52.037 0.335 0.000 0.766 427 A CB 0.247 19.473 19.000 0.377 0.000 1.003 427 A HN 0.449 nan 8.150 nan 0.000 0.497 428 K N 0.278 120.831 120.400 0.256 0.000 2.127 428 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 428 K C 0.658 177.560 176.600 0.503 0.000 1.047 428 K CA 2.345 58.810 56.287 0.297 0.000 0.927 428 K CB -0.209 32.413 32.500 0.203 0.000 0.716 428 K HN 0.926 nan 8.250 nan 0.000 0.450 429 H N -2.822 116.336 119.070 0.147 0.000 2.916 429 H HA 0.162 4.718 4.556 -0.000 0.000 0.262 429 H C 0.721 176.167 175.328 0.198 0.000 1.178 429 H CA -0.094 56.042 56.048 0.147 0.000 1.090 429 H CB 1.401 31.235 29.762 0.120 0.000 1.657 429 H HN 0.475 nan 8.280 nan 0.000 0.601 430 G N 2.140 111.160 108.800 0.366 0.000 2.220 430 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.269 430 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.269 430 G C 0.880 176.029 174.900 0.414 0.000 0.977 430 G CA 0.983 46.340 45.100 0.428 0.000 0.634 430 G HN 0.536 nan 8.290 nan 0.000 0.539 431 T N -0.659 114.077 114.554 0.303 0.000 2.816 431 T HA 0.452 4.802 4.350 -0.000 0.000 0.282 431 T C 0.498 175.259 174.700 0.101 0.000 0.993 431 T CA 0.410 62.627 62.100 0.194 0.000 0.994 431 T CB 1.324 70.284 68.868 0.154 0.000 1.025 431 T HN 0.486 nan 8.240 nan 0.000 0.529 432 D N 1.341 121.655 120.400 -0.142 0.000 2.688 432 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 432 D C -0.522 175.817 176.300 0.064 0.000 1.116 432 D CA -0.611 53.133 54.000 -0.426 0.000 1.023 432 D CB -0.528 39.711 40.800 -0.935 0.000 1.100 432 D HN 0.674 nan 8.370 nan 0.000 0.487 433 D N 0.326 120.839 120.400 0.189 0.000 2.380 433 D HA 0.491 5.131 4.640 -0.000 0.000 0.230 433 D C 0.411 176.872 176.300 0.269 0.000 1.154 433 D CA -0.738 53.367 54.000 0.174 0.000 0.859 433 D CB 1.064 41.955 40.800 0.151 0.000 1.045 433 D HN 0.393 nan 8.370 nan 0.000 0.495 434 G N 0.097 108.935 108.800 0.063 0.000 2.368 434 G HA2 0.238 4.198 3.960 -0.000 0.000 0.293 434 G HA3 0.238 4.198 3.960 -0.000 0.000 0.293 434 G C -0.755 174.065 174.900 -0.133 0.000 1.467 434 G CA -0.949 44.156 45.100 0.008 0.000 0.804 434 G HN 0.254 nan 8.290 nan 0.000 0.535 435 V N 0.941 120.768 119.914 -0.146 0.000 2.359 435 V HA 0.219 4.339 4.120 -0.000 0.000 0.228 435 V C 1.064 177.113 176.094 -0.074 0.000 1.331 435 V CA 0.616 62.828 62.300 -0.147 0.000 1.419 435 V CB -1.330 30.429 31.823 -0.107 0.000 1.427 435 V HN 1.182 nan 8.190 nan 0.000 0.488 436 V N 0.383 120.270 119.914 -0.044 0.000 2.581 436 V HA 0.633 4.753 4.120 -0.000 0.000 0.303 436 V C -0.587 175.664 176.094 0.261 0.000 1.041 436 V CA -0.915 61.450 62.300 0.108 0.000 0.907 436 V CB 2.281 34.184 31.823 0.133 0.000 0.994 436 V HN 0.721 nan 8.190 nan 0.000 0.442 437 W N 6.353 127.725 121.300 0.121 0.000 2.433 437 W HA 0.402 5.061 4.660 -0.000 0.000 0.288 437 W C 0.505 177.145 176.519 0.202 0.000 0.986 437 W CA -0.753 56.704 57.345 0.186 0.000 1.680 437 W CB 1.827 31.448 29.460 0.269 0.000 1.615 437 W HN 0.788 nan 8.180 nan 0.000 0.416 438 M N 1.760 121.382 119.600 0.037 0.000 2.151 438 M HA -0.347 4.133 4.480 -0.000 0.000 0.256 438 M C 1.686 177.991 176.300 0.008 0.000 1.072 438 M CA 2.241 57.536 55.300 -0.008 0.000 1.090 438 M CB -0.564 31.975 32.600 -0.101 0.000 1.294 438 M HN 0.315 nan 8.290 nan 0.000 0.415 439 N N -1.330 117.298 118.700 -0.121 0.000 2.586 439 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 439 N C 1.117 176.794 175.510 0.278 0.000 1.085 439 N CA 1.167 54.215 53.050 -0.004 0.000 0.921 439 N CB -0.020 38.392 38.487 -0.125 0.000 0.954 439 N HN 0.518 nan 8.380 nan 0.000 0.448 440 W N 0.777 122.204 121.300 0.212 0.000 3.614 440 W HA 0.249 4.909 4.660 -0.000 0.000 0.229 440 W C 1.476 178.106 176.519 0.184 0.000 0.916 440 W CA 0.616 58.135 57.345 0.289 0.000 2.162 440 W CB -0.081 29.679 29.460 0.499 0.000 1.061 440 W HN -0.366 nan 8.180 nan 0.000 0.704 441 K N 0.608 120.953 120.400 -0.091 0.000 2.354 441 K HA 0.382 4.702 4.320 -0.000 0.000 0.194 441 K C 0.292 176.835 176.600 -0.095 0.000 1.038 441 K CA 0.988 57.044 56.287 -0.384 0.000 1.052 441 K CB 0.350 32.588 32.500 -0.438 0.000 0.861 441 K HN 0.240 nan 8.250 nan 0.000 0.535 442 G N 0.769 109.596 108.800 0.046 0.000 2.784 442 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 442 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 442 G C 0.278 175.221 174.900 0.071 0.000 1.156 442 G CA -0.076 45.060 45.100 0.060 0.000 0.757 442 G HN -0.074 nan 8.290 nan 0.000 0.642 443 S N -0.223 115.442 115.700 -0.059 0.000 2.547 443 S HA -0.104 4.366 4.470 -0.000 0.000 0.255 443 S C 1.052 175.268 174.600 -0.640 0.000 0.977 443 S CA 2.323 60.325 58.200 -0.331 0.000 0.960 443 S CB -0.318 62.598 63.200 -0.473 0.000 0.746 443 S HN 0.602 nan 8.310 nan 0.000 0.532 444 W N -0.528 120.860 121.300 0.147 0.000 2.190 444 W HA 0.403 5.063 4.660 -0.000 0.000 0.337 444 W C -0.608 176.157 176.519 0.410 0.000 0.911 444 W CA -0.815 56.612 57.345 0.135 0.000 1.925 444 W CB 0.431 29.834 29.460 -0.094 0.000 1.134 444 W HN 0.118 nan 8.180 nan 0.000 0.536 445 Y N 1.348 121.836 120.300 0.314 0.000 2.338 445 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 445 Y C 0.027 175.964 175.900 0.060 0.000 0.965 445 Y CA -1.327 56.859 58.100 0.142 0.000 1.208 445 Y CB 1.603 40.073 38.460 0.017 0.000 1.132 445 Y HN -0.237 nan 8.280 nan 0.000 0.469 446 S N 8.205 123.717 115.700 -0.313 0.000 2.665 446 S HA 0.375 4.845 4.470 -0.000 0.000 0.230 446 S C 0.121 174.643 174.600 -0.131 0.000 1.326 446 S CA -0.848 57.172 58.200 -0.300 0.000 1.055 446 S CB -0.725 62.158 63.200 -0.530 0.000 1.178 446 S HN 0.700 nan 8.310 nan 0.000 0.489 447 M N 1.595 121.165 119.600 -0.051 0.000 2.162 447 M HA -0.030 4.450 4.480 -0.000 0.000 0.286 447 M C 1.601 177.788 176.300 -0.188 0.000 1.006 447 M CA 0.233 55.545 55.300 0.020 0.000 1.047 447 M CB -0.080 32.533 32.600 0.021 0.000 1.341 447 M HN 0.411 nan 8.290 nan 0.000 0.407 448 R N 1.262 121.238 120.500 -0.874 0.000 2.052 448 R HA 0.140 4.480 4.340 -0.000 0.000 0.224 448 R C -0.022 176.016 176.300 -0.436 0.000 1.165 448 R CA 1.706 57.075 56.100 -1.217 0.000 0.939 448 R CB 0.183 29.526 30.300 -1.595 0.000 0.834 448 R HN 0.679 nan 8.270 nan 0.000 0.435 449 K N -0.248 119.946 120.400 -0.344 0.000 2.324 449 K HA 0.402 4.722 4.320 -0.000 0.000 0.253 449 K C -1.074 175.431 176.600 -0.159 0.000 0.932 449 K CA -0.453 55.710 56.287 -0.206 0.000 0.799 449 K CB 2.359 34.734 32.500 -0.208 0.000 1.154 449 K HN 0.075 nan 8.250 nan 0.000 0.425 450 M N 2.574 122.092 119.600 -0.137 0.000 2.164 450 M HA 0.172 4.652 4.480 -0.000 0.000 0.260 450 M C -1.485 174.739 176.300 -0.126 0.000 0.974 450 M CA -0.328 54.885 55.300 -0.144 0.000 1.020 450 M CB 1.538 34.059 32.600 -0.132 0.000 1.903 450 M HN 0.747 nan 8.290 nan 0.000 0.469 451 S N 4.285 119.902 115.700 -0.140 0.000 2.578 451 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 451 S C -0.594 173.938 174.600 -0.114 0.000 1.091 451 S CA -0.949 57.183 58.200 -0.113 0.000 1.032 451 S CB 1.902 65.026 63.200 -0.126 0.000 1.064 451 S HN 0.792 nan 8.310 nan 0.000 0.508 452 M N 2.861 122.425 119.600 -0.059 0.000 2.027 452 M HA 0.354 4.834 4.480 -0.000 0.000 0.329 452 M C -0.628 175.647 176.300 -0.042 0.000 0.971 452 M CA -0.397 54.876 55.300 -0.046 0.000 0.933 452 M CB 1.263 33.914 32.600 0.085 0.000 1.392 452 M HN 0.672 nan 8.290 nan 0.000 0.394 453 K N 4.716 125.070 120.400 -0.078 0.000 2.274 453 K HA 0.774 5.094 4.320 -0.000 0.000 0.262 453 K C -0.753 175.965 176.600 0.196 0.000 0.961 453 K CA -0.655 55.664 56.287 0.054 0.000 0.833 453 K CB 1.915 34.442 32.500 0.045 0.000 1.102 453 K HN 0.769 nan 8.250 nan 0.000 0.436 454 I N -1.087 119.705 120.570 0.370 0.000 3.474 454 I HA 0.666 4.836 4.170 -0.000 0.000 0.294 454 I C -0.658 175.780 176.117 0.533 0.000 1.185 454 I CA -1.383 60.239 61.300 0.536 0.000 1.003 454 I CB 1.979 40.256 38.000 0.461 0.000 1.327 454 I HN 0.810 nan 8.210 nan 0.000 0.541 455 R N 1.267 121.985 120.500 0.364 0.000 2.664 455 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 455 R C -2.993 173.362 176.300 0.093 0.000 1.046 455 R CA -1.149 54.975 56.100 0.040 0.000 0.885 455 R CB 2.638 32.648 30.300 -0.484 0.000 1.254 455 R HN 0.484 nan 8.270 nan 0.000 0.465 456 P HA 0.233 nan 4.420 nan 0.000 0.312 456 P C -0.430 176.979 177.300 0.182 0.000 1.307 456 P CA 0.150 63.301 63.100 0.085 0.000 0.738 456 P CB 0.338 32.068 31.700 0.051 0.000 1.422 457 F N 0.000 119.940 119.950 -0.017 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 457 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574