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 3bvh_1_E DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM SMKIRPFF 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.116 176.117 -0.001 0.000 1.063 161 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 161 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 162 P HA 0.022 nan 4.420 nan 0.000 0.207 162 P C 1.290 178.588 177.300 -0.002 0.000 1.212 162 P CA 2.206 65.305 63.100 -0.002 0.000 0.914 162 P CB -0.507 31.191 31.700 -0.002 0.000 0.750 163 T N -3.217 111.335 114.554 -0.002 0.000 3.194 163 T HA 0.023 4.366 4.350 -0.010 0.000 0.251 163 T C 1.010 175.708 174.700 -0.003 0.000 1.132 163 T CA 0.018 62.116 62.100 -0.003 0.000 1.028 163 T CB -1.357 67.509 68.868 -0.003 0.000 0.976 163 T HN -0.031 nan 8.240 nan 0.000 0.535 164 N N 0.813 119.512 118.700 -0.002 0.000 3.105 164 N HA 0.216 4.950 4.740 -0.010 0.000 0.309 164 N C 0.528 176.036 175.510 -0.002 0.000 1.291 164 N CA 0.041 53.090 53.050 -0.002 0.000 1.153 164 N CB -0.669 37.817 38.487 -0.002 0.000 1.447 164 N HN 0.546 nan 8.380 nan 0.000 0.555 165 L N -1.230 119.992 121.223 -0.003 0.000 3.316 165 L HA 0.234 4.568 4.340 -0.010 0.000 0.300 165 L C 1.774 178.642 176.870 -0.004 0.000 1.128 165 L CA -0.141 54.698 54.840 -0.003 0.000 1.111 165 L CB 0.189 42.246 42.059 -0.003 0.000 1.687 165 L HN 0.099 nan 8.230 nan 0.000 0.594 166 R N 0.067 120.565 120.500 -0.004 0.000 2.115 166 R HA -0.031 4.303 4.340 -0.010 0.000 0.226 166 R C 2.000 178.297 176.300 -0.005 0.000 1.100 166 R CA 1.066 57.163 56.100 -0.004 0.000 0.980 166 R CB -0.064 30.233 30.300 -0.004 0.000 0.875 166 R HN 0.120 nan 8.270 nan 0.000 0.445 167 V N 0.718 120.629 119.914 -0.005 0.000 2.273 167 V HA -0.148 3.966 4.120 -0.010 0.000 0.242 167 V C 1.867 177.957 176.094 -0.006 0.000 1.035 167 V CA 1.204 63.501 62.300 -0.006 0.000 1.013 167 V CB -0.368 31.451 31.823 -0.005 0.000 0.652 167 V HN 0.137 nan 8.190 nan 0.000 0.452 168 L N 0.073 121.293 121.223 -0.005 0.000 2.551 168 L HA -0.090 4.244 4.340 -0.010 0.000 0.230 168 L C 2.335 179.202 176.870 -0.005 0.000 1.163 168 L CA 1.662 56.499 54.840 -0.005 0.000 0.826 168 L CB -1.008 41.049 42.059 -0.003 0.000 0.943 168 L HN 0.278 nan 8.230 nan 0.000 0.452 169 R N -1.782 118.715 120.500 -0.005 0.000 2.087 169 R HA -0.028 4.306 4.340 -0.010 0.000 0.216 169 R C 2.512 178.808 176.300 -0.006 0.000 1.114 169 R CA 0.950 57.047 56.100 -0.005 0.000 1.002 169 R CB -0.098 30.199 30.300 -0.005 0.000 0.903 169 R HN 0.245 nan 8.270 nan 0.000 0.445 170 S N 0.765 116.461 115.700 -0.007 0.000 2.351 170 S HA -0.141 4.322 4.470 -0.010 0.000 0.220 170 S C 1.989 176.583 174.600 -0.009 0.000 1.035 170 S CA 1.591 59.786 58.200 -0.008 0.000 1.031 170 S CB -0.302 62.893 63.200 -0.008 0.000 0.928 170 S HN 0.358 nan 8.310 nan 0.000 0.433 171 I N 1.247 121.811 120.570 -0.009 0.000 2.163 171 I HA -0.208 3.955 4.170 -0.010 0.000 0.243 171 I C 2.331 178.442 176.117 -0.011 0.000 1.085 171 I CA 1.327 62.620 61.300 -0.011 0.000 1.347 171 I CB -0.406 37.588 38.000 -0.011 0.000 1.044 171 I HN 0.331 nan 8.210 nan 0.000 0.408 172 L N 0.112 121.329 121.223 -0.009 0.000 2.141 172 L HA -0.182 4.151 4.340 -0.010 0.000 0.209 172 L C 2.407 179.272 176.870 -0.009 0.000 1.094 172 L CA 1.306 56.140 54.840 -0.009 0.000 0.763 172 L CB -0.440 41.615 42.059 -0.007 0.000 0.908 172 L HN 0.283 nan 8.230 nan 0.000 0.437 173 E N -0.485 119.709 120.200 -0.009 0.000 2.216 173 E HA -0.165 4.179 4.350 -0.010 0.000 0.192 173 E C 1.753 178.347 176.600 -0.010 0.000 0.988 173 E CA 0.368 56.762 56.400 -0.009 0.000 0.834 173 E CB -0.020 29.675 29.700 -0.008 0.000 0.772 173 E HN 0.419 nan 8.360 nan 0.000 0.479 174 N N 1.429 120.122 118.700 -0.011 0.000 2.135 174 N HA -0.124 4.610 4.740 -0.010 0.000 0.186 174 N C 1.948 177.450 175.510 -0.014 0.000 1.027 174 N CA 0.863 53.906 53.050 -0.013 0.000 0.849 174 N CB -0.043 38.435 38.487 -0.014 0.000 1.002 174 N HN 0.141 nan 8.380 nan 0.000 0.425 175 L N 1.027 122.241 121.223 -0.015 0.000 1.989 175 L HA -0.142 4.192 4.340 -0.010 0.000 0.211 175 L C 2.892 179.753 176.870 -0.015 0.000 1.071 175 L CA 1.206 56.036 54.840 -0.016 0.000 0.749 175 L CB -0.635 41.415 42.059 -0.015 0.000 0.890 175 L HN 0.240 nan 8.230 nan 0.000 0.431 176 R N 0.078 120.570 120.500 -0.013 0.000 2.119 176 R HA -0.217 4.117 4.340 -0.010 0.000 0.246 176 R C 2.353 178.645 176.300 -0.013 0.000 1.146 176 R CA 2.204 58.297 56.100 -0.012 0.000 0.962 176 R CB -0.233 30.061 30.300 -0.010 0.000 0.863 176 R HN 0.301 nan 8.270 nan 0.000 0.442 177 S N 0.429 116.121 115.700 -0.013 0.000 2.382 177 S HA -0.103 4.361 4.470 -0.010 0.000 0.228 177 S C 1.659 176.250 174.600 -0.015 0.000 1.027 177 S CA 1.442 59.634 58.200 -0.013 0.000 0.991 177 S CB -0.036 63.156 63.200 -0.012 0.000 0.823 177 S HN 0.430 nan 8.310 nan 0.000 0.469 178 K N 0.727 121.117 120.400 -0.016 0.000 2.155 178 K HA 0.130 4.444 4.320 -0.010 0.000 0.203 178 K C 1.893 178.482 176.600 -0.018 0.000 1.052 178 K CA 0.792 57.068 56.287 -0.018 0.000 0.948 178 K CB -0.236 32.252 32.500 -0.020 0.000 0.728 178 K HN 0.353 nan 8.250 nan 0.000 0.448 179 I N 1.290 121.850 120.570 -0.017 0.000 2.252 179 I HA -0.258 3.906 4.170 -0.010 0.000 0.245 179 I C 2.710 178.816 176.117 -0.018 0.000 1.102 179 I CA 1.033 62.323 61.300 -0.017 0.000 1.385 179 I CB -0.153 37.837 38.000 -0.016 0.000 1.064 179 I HN 0.148 nan 8.210 nan 0.000 0.414 180 Q N 2.033 121.824 119.800 -0.016 0.000 2.050 180 Q HA -0.247 4.087 4.340 -0.010 0.000 0.202 180 Q C 2.111 178.100 176.000 -0.018 0.000 0.980 180 Q CA 1.906 57.699 55.803 -0.017 0.000 0.840 180 Q CB -0.386 28.344 28.738 -0.015 0.000 0.898 180 Q HN 0.355 nan 8.270 nan 0.000 0.424 181 K N -0.169 120.221 120.400 -0.017 0.000 2.044 181 K HA -0.180 4.134 4.320 -0.010 0.000 0.210 181 K C 2.040 178.628 176.600 -0.020 0.000 1.049 181 K CA 1.676 57.953 56.287 -0.018 0.000 0.927 181 K CB -0.354 32.135 32.500 -0.017 0.000 0.713 181 K HN 0.372 nan 8.250 nan 0.000 0.443 182 L N 0.832 122.042 121.223 -0.021 0.000 1.994 182 L HA -0.176 4.157 4.340 -0.010 0.000 0.208 182 L C 2.463 179.317 176.870 -0.026 0.000 1.071 182 L CA 1.650 56.476 54.840 -0.023 0.000 0.745 182 L CB -0.546 41.500 42.059 -0.022 0.000 0.892 182 L HN 0.286 nan 8.230 nan 0.000 0.431 183 E N -0.322 119.862 120.200 -0.026 0.000 2.130 183 E HA -0.215 4.129 4.350 -0.010 0.000 0.196 183 E C 2.321 178.899 176.600 -0.037 0.000 0.998 183 E CA 1.493 57.875 56.400 -0.029 0.000 0.806 183 E CB -0.070 29.614 29.700 -0.026 0.000 0.738 183 E HN 0.324 nan 8.360 nan 0.000 0.459 184 S N 0.690 116.370 115.700 -0.033 0.000 2.338 184 S HA -0.161 4.303 4.470 -0.010 0.000 0.218 184 S C 1.471 176.043 174.600 -0.047 0.000 1.032 184 S CA 1.446 59.624 58.200 -0.038 0.000 0.999 184 S CB -0.270 62.914 63.200 -0.026 0.000 0.905 184 S HN 0.230 nan 8.310 nan 0.000 0.439 185 D N 0.823 121.202 120.400 -0.034 0.000 2.158 185 D HA -0.093 4.541 4.640 -0.010 0.000 0.197 185 D C 1.830 178.099 176.300 -0.050 0.000 0.995 185 D CA 0.837 54.819 54.000 -0.029 0.000 0.846 185 D CB -0.357 40.433 40.800 -0.016 0.000 0.941 185 D HN 0.183 nan 8.370 nan 0.000 0.456 186 V N 0.074 119.958 119.914 -0.051 0.000 2.548 186 V HA -0.149 3.965 4.120 -0.010 0.000 0.249 186 V C 2.264 178.303 176.094 -0.092 0.000 1.055 186 V CA 1.440 63.705 62.300 -0.058 0.000 1.065 186 V CB -0.272 31.525 31.823 -0.042 0.000 0.681 186 V HN 0.154 nan 8.190 nan 0.000 0.462 187 S N 0.332 115.973 115.700 -0.098 0.000 2.387 187 S HA -0.066 4.398 4.470 -0.010 0.000 0.226 187 S C 2.222 176.696 174.600 -0.211 0.000 1.026 187 S CA 1.197 59.325 58.200 -0.120 0.000 0.972 187 S CB -0.308 62.837 63.200 -0.091 0.000 0.814 187 S HN 0.632 nan 8.310 nan 0.000 0.477 188 A N 1.365 124.033 122.820 -0.254 0.000 1.873 188 A HA -0.156 4.158 4.320 -0.010 0.000 0.215 188 A C 2.128 179.187 177.584 -0.875 0.000 1.186 188 A CA 1.766 53.497 52.037 -0.510 0.000 0.616 188 A CB -0.747 18.075 19.000 -0.296 0.000 0.823 188 A HN 0.400 nan 8.150 nan 0.000 0.442 189 Q N -0.309 119.243 119.800 -0.414 0.000 2.084 189 Q HA -0.094 4.240 4.340 -0.010 0.000 0.202 189 Q C 2.006 177.895 176.000 -0.185 0.000 0.978 189 Q CA 2.045 57.719 55.803 -0.215 0.000 0.844 189 Q CB -0.454 28.267 28.738 -0.029 0.000 0.898 189 Q HN 0.689 nan 8.270 nan 0.000 0.426 190 M N -0.245 119.252 119.600 -0.172 0.000 2.108 190 M HA -0.192 4.281 4.480 -0.010 0.000 0.261 190 M C 1.891 178.120 176.300 -0.119 0.000 1.066 190 M CA 1.817 57.053 55.300 -0.107 0.000 1.107 190 M CB -0.372 32.175 32.600 -0.088 0.000 1.356 190 M HN 0.279 nan 8.290 nan 0.000 0.406 191 E N -0.245 119.821 120.200 -0.223 0.000 2.077 191 E HA -0.199 4.145 4.350 -0.010 0.000 0.193 191 E C 1.774 178.346 176.600 -0.047 0.000 0.989 191 E CA 1.281 57.580 56.400 -0.169 0.000 0.800 191 E CB -0.198 29.358 29.700 -0.240 0.000 0.746 191 E HN 0.518 nan 8.360 nan 0.000 0.452 192 Y N -0.146 120.150 120.300 -0.006 0.000 2.403 192 Y HA -0.135 4.412 4.550 -0.006 0.000 0.291 192 Y C 2.096 177.993 175.900 -0.004 0.000 1.143 192 Y CA -0.170 57.927 58.100 -0.006 0.000 1.257 192 Y CB -0.737 37.718 38.460 -0.007 0.000 0.984 192 Y HN 0.127 nan 8.280 nan 0.000 0.550 193 C N 0.070 119.440 119.300 0.117 0.000 2.573 193 C HA 0.058 4.512 4.460 -0.010 0.000 0.273 193 C C 2.151 177.167 174.990 0.043 0.000 1.346 193 C CA -0.045 59.014 59.018 0.069 0.000 1.702 193 C CB -1.454 26.310 27.740 0.039 0.000 1.751 193 C HN 0.440 nan 8.230 nan 0.000 0.583 194 R N 0.983 121.510 120.500 0.045 0.000 2.275 194 R HA 0.005 4.338 4.340 -0.010 0.000 0.199 194 R C 0.728 177.048 176.300 0.033 0.000 0.989 194 R CA 0.809 56.926 56.100 0.029 0.000 1.016 194 R CB -0.089 30.225 30.300 0.024 0.000 0.918 194 R HN 0.652 nan 8.270 nan 0.000 0.473 195 T N -1.013 113.568 114.554 0.045 0.000 2.909 195 T HA 0.490 4.834 4.350 -0.010 0.000 0.299 195 T C -2.654 172.067 174.700 0.034 0.000 1.073 195 T CA -1.886 60.234 62.100 0.035 0.000 0.999 195 T CB 2.888 71.776 68.868 0.034 0.000 1.098 195 T HN -0.179 nan 8.240 nan 0.000 0.477 196 P HA 0.492 nan 4.420 nan 0.000 0.281 196 P C -0.105 177.204 177.300 0.015 0.000 1.281 196 P CA -0.580 62.533 63.100 0.021 0.000 0.811 196 P CB 0.614 32.323 31.700 0.016 0.000 1.154 197 C N -1.113 118.195 119.300 0.013 0.000 2.382 197 C HA 0.870 5.324 4.460 -0.010 0.000 0.363 197 C C 0.676 175.669 174.990 0.005 0.000 1.213 197 C CA -0.245 58.777 59.018 0.007 0.000 2.363 197 C CB 0.297 28.042 27.740 0.008 0.000 2.397 197 C HN 0.775 nan 8.230 nan 0.000 0.573 198 T N -0.824 113.731 114.554 0.001 0.000 2.901 198 T HA 0.824 5.168 4.350 -0.010 0.000 0.293 198 T C -0.558 174.141 174.700 -0.002 0.000 1.084 198 T CA -0.202 61.898 62.100 -0.000 0.000 1.008 198 T CB 1.253 70.120 68.868 -0.002 0.000 1.170 198 T HN 2.163 nan 8.240 nan 0.000 0.509 199 V N -1.844 118.069 119.914 -0.002 0.000 3.147 199 V HA 0.911 5.024 4.120 -0.010 0.000 0.306 199 V C -0.842 175.249 176.094 -0.004 0.000 1.209 199 V CA -0.970 61.328 62.300 -0.003 0.000 1.023 199 V CB 1.868 33.692 31.823 0.002 0.000 1.059 199 V HN 1.052 nan 8.190 nan 0.000 0.435 200 S N 0.938 116.634 115.700 -0.007 0.000 2.652 200 S HA 0.468 4.932 4.470 -0.010 0.000 0.252 200 S C -0.661 173.938 174.600 -0.002 0.000 1.219 200 S CA -0.376 57.821 58.200 -0.006 0.000 1.151 200 S CB 0.782 63.975 63.200 -0.012 0.000 1.080 200 S HN 0.947 nan 8.310 nan 0.000 0.481 201 c N 3.866 122.470 118.600 0.006 0.000 2.258 201 c HA 0.441 5.005 4.570 -0.010 0.000 0.321 201 c C 0.666 174.764 174.090 0.015 0.000 1.168 201 c CA -1.496 54.844 56.329 0.018 0.000 1.531 201 c CB -1.016 41.506 42.510 0.020 0.000 2.095 201 c HN 0.702 nan 8.230 nan 0.000 0.449 202 N N 1.945 120.661 118.700 0.027 0.000 2.453 202 N HA 0.315 5.049 4.740 -0.010 0.000 0.253 202 N C -0.300 175.206 175.510 -0.007 0.000 1.252 202 N CA 0.189 53.249 53.050 0.016 0.000 0.917 202 N CB 0.752 39.259 38.487 0.033 0.000 1.117 202 N HN 0.574 nan 8.380 nan 0.000 0.442 203 I N 2.340 122.895 120.570 -0.025 0.000 2.331 203 I HA 0.254 4.418 4.170 -0.010 0.000 0.292 203 I C -1.802 174.268 176.117 -0.079 0.000 0.998 203 I CA -1.806 59.461 61.300 -0.055 0.000 1.267 203 I CB 0.959 38.940 38.000 -0.033 0.000 1.386 203 I HN 0.212 nan 8.210 nan 0.000 0.476 204 P HA 0.033 nan 4.420 nan 0.000 0.268 204 P C 0.873 178.138 177.300 -0.058 0.000 1.208 204 P CA -0.320 62.686 63.100 -0.157 0.000 0.777 204 P CB 0.837 32.341 31.700 -0.326 0.000 0.875 205 V N 1.843 121.735 119.914 -0.037 0.000 2.307 205 V HA -0.102 4.012 4.120 -0.010 0.000 0.245 205 V C 1.327 177.426 176.094 0.009 0.000 1.045 205 V CA 1.053 63.345 62.300 -0.013 0.000 1.024 205 V CB -0.278 31.536 31.823 -0.015 0.000 0.651 205 V HN 0.406 nan 8.190 nan 0.000 0.449 206 V N 0.773 120.707 119.914 0.034 0.000 2.585 206 V HA 0.385 4.499 4.120 -0.010 0.000 0.296 206 V C 0.155 176.295 176.094 0.075 0.000 1.035 206 V CA 0.886 63.215 62.300 0.048 0.000 1.084 206 V CB 1.196 33.054 31.823 0.059 0.000 0.953 206 V HN 0.484 nan 8.190 nan 0.000 0.483 207 S N 3.745 119.456 115.700 0.019 0.000 2.685 207 S HA 0.998 5.461 4.470 -0.010 0.000 0.282 207 S C -0.356 174.216 174.600 -0.046 0.000 1.159 207 S CA 0.115 58.313 58.200 -0.004 0.000 0.833 207 S CB 1.869 65.062 63.200 -0.011 0.000 1.151 207 S HN 1.534 nan 8.310 nan 0.000 0.485 208 G N 0.821 109.578 108.800 -0.072 0.000 2.428 208 G HA2 0.301 4.255 3.960 -0.010 0.000 0.304 208 G HA3 0.301 4.255 3.960 -0.010 0.000 0.304 208 G C -0.549 174.295 174.900 -0.094 0.000 1.303 208 G CA -0.553 44.500 45.100 -0.078 0.000 0.825 208 G HN 0.616 nan 8.290 nan 0.000 0.484 209 K N -0.068 120.287 120.400 -0.075 0.000 2.147 209 K HA 0.077 4.391 4.320 -0.010 0.000 0.205 209 K C 0.435 176.981 176.600 -0.090 0.000 1.049 209 K CA 1.957 58.202 56.287 -0.070 0.000 0.936 209 K CB -0.073 32.406 32.500 -0.035 0.000 0.722 209 K HN 0.615 nan 8.250 nan 0.000 0.446 210 E N -2.659 117.484 120.200 -0.095 0.000 2.442 210 E HA 0.159 4.503 4.350 -0.010 0.000 0.278 210 E C 0.086 176.604 176.600 -0.137 0.000 1.082 210 E CA -0.718 55.622 56.400 -0.101 0.000 0.861 210 E CB -0.047 29.617 29.700 -0.059 0.000 1.462 210 E HN -0.151 nan 8.360 nan 0.000 0.458 211 c N -0.091 118.424 118.600 -0.141 0.000 2.411 211 c HA -0.082 4.482 4.570 -0.010 0.000 0.279 211 c C 2.266 176.231 174.090 -0.207 0.000 1.288 211 c CA 1.445 57.649 56.329 -0.208 0.000 1.764 211 c CB -0.820 41.604 42.510 -0.143 0.000 1.974 211 c HN 0.879 nan 8.230 nan 0.000 0.498 212 E N 1.434 121.531 120.200 -0.173 0.000 2.150 212 E HA -0.174 4.170 4.350 -0.010 0.000 0.193 212 E C 2.046 178.571 176.600 -0.126 0.000 0.985 212 E CA 1.351 57.649 56.400 -0.170 0.000 0.814 212 E CB -0.411 29.193 29.700 -0.159 0.000 0.752 212 E HN 0.677 nan 8.360 nan 0.000 0.466 213 E N -0.350 119.784 120.200 -0.109 0.000 2.158 213 E HA -0.078 4.265 4.350 -0.010 0.000 0.191 213 E C 2.003 178.534 176.600 -0.116 0.000 0.982 213 E CA 0.762 57.109 56.400 -0.089 0.000 0.823 213 E CB -0.036 29.622 29.700 -0.069 0.000 0.766 213 E HN 0.376 nan 8.360 nan 0.000 0.468 214 I N 1.060 121.528 120.570 -0.171 0.000 2.353 214 I HA -0.218 3.945 4.170 -0.010 0.000 0.248 214 I C 2.447 178.444 176.117 -0.200 0.000 1.119 214 I CA 0.315 61.486 61.300 -0.215 0.000 1.417 214 I CB -0.089 37.675 38.000 -0.393 0.000 1.078 214 I HN 0.269 nan 8.210 nan 0.000 0.421 215 I N 1.448 121.897 120.570 -0.200 0.000 2.315 215 I HA -0.217 3.947 4.170 -0.010 0.000 0.248 215 I C 2.478 178.536 176.117 -0.098 0.000 1.117 215 I CA 1.643 62.855 61.300 -0.146 0.000 1.404 215 I CB -0.640 37.279 38.000 -0.136 0.000 1.071 215 I HN 0.230 nan 8.210 nan 0.000 0.419 216 R N 0.284 120.728 120.500 -0.094 0.000 2.237 216 R HA -0.096 4.238 4.340 -0.010 0.000 0.219 216 R C 1.603 177.866 176.300 -0.062 0.000 1.080 216 R CA 0.651 56.708 56.100 -0.071 0.000 0.995 216 R CB -0.099 30.160 30.300 -0.068 0.000 0.875 216 R HN 0.337 nan 8.270 nan 0.000 0.462 217 K N -0.345 120.013 120.400 -0.069 0.000 2.417 217 K HA 0.083 4.397 4.320 -0.010 0.000 0.196 217 K C 0.622 177.196 176.600 -0.043 0.000 1.023 217 K CA 0.526 56.781 56.287 -0.054 0.000 1.122 217 K CB 0.986 33.452 32.500 -0.056 0.000 0.850 217 K HN 0.368 nan 8.250 nan 0.000 0.521 218 G N 0.889 109.661 108.800 -0.046 0.000 2.163 218 G HA2 -0.200 3.753 3.960 -0.010 0.000 0.213 218 G HA3 -0.200 3.753 3.960 -0.010 0.000 0.213 218 G C 0.295 175.184 174.900 -0.019 0.000 0.991 218 G CA -0.300 44.781 45.100 -0.030 0.000 0.653 218 G HN 0.389 nan 8.290 nan 0.000 0.518 219 G N 0.830 109.609 108.800 -0.035 0.000 2.621 219 G HA2 0.524 4.478 3.960 -0.010 0.000 0.306 219 G HA3 0.524 4.478 3.960 -0.010 0.000 0.306 219 G C 0.759 175.653 174.900 -0.010 0.000 0.893 219 G CA 0.469 45.576 45.100 0.011 0.000 1.486 219 G HN 0.679 nan 8.290 nan 0.000 0.477 220 E N 1.132 121.343 120.200 0.019 0.000 2.474 220 E HA -0.010 4.334 4.350 -0.010 0.000 0.194 220 E C 0.780 177.400 176.600 0.033 0.000 1.041 220 E CA 0.110 56.517 56.400 0.011 0.000 0.874 220 E CB 0.097 29.799 29.700 0.003 0.000 0.914 220 E HN 0.444 nan 8.360 nan 0.000 0.498 221 T N -0.761 113.829 114.554 0.060 0.000 2.859 221 T HA 0.398 4.742 4.350 -0.010 0.000 0.281 221 T C 0.006 174.761 174.700 0.091 0.000 1.005 221 T CA -0.877 61.251 62.100 0.047 0.000 1.025 221 T CB 1.849 70.702 68.868 -0.025 0.000 0.977 221 T HN -0.145 nan 8.240 nan 0.000 0.458 222 S N 3.172 118.915 115.700 0.072 0.000 2.443 222 S HA 0.371 4.835 4.470 -0.010 0.000 0.284 222 S C 0.251 174.822 174.600 -0.048 0.000 1.206 222 S CA -0.587 57.640 58.200 0.045 0.000 1.074 222 S CB -0.423 62.870 63.200 0.156 0.000 0.963 222 S HN 0.893 nan 8.310 nan 0.000 0.501 223 E N 2.324 122.354 120.200 -0.283 0.000 2.315 223 E HA 0.343 4.687 4.350 -0.010 0.000 0.256 223 E C -1.071 175.216 176.600 -0.523 0.000 1.148 223 E CA -1.070 55.120 56.400 -0.349 0.000 0.898 223 E CB 0.727 30.255 29.700 -0.285 0.000 1.708 223 E HN 0.436 nan 8.360 nan 0.000 0.473 224 M N 1.557 120.995 119.600 -0.269 0.000 2.180 224 M HA 0.363 4.837 4.480 -0.010 0.000 0.358 224 M C -1.846 174.296 176.300 -0.263 0.000 1.233 224 M CA -0.215 55.012 55.300 -0.122 0.000 1.114 224 M CB 0.205 32.815 32.600 0.017 0.000 1.594 224 M HN 0.572 nan 8.290 nan 0.000 0.467 225 Y N 3.334 123.573 120.300 -0.103 0.000 2.602 225 Y HA 0.562 5.106 4.550 -0.010 0.000 0.342 225 Y C -0.933 174.917 175.900 -0.084 0.000 1.029 225 Y CA -0.951 57.092 58.100 -0.095 0.000 1.080 225 Y CB 1.458 39.850 38.460 -0.114 0.000 1.284 225 Y HN 0.584 nan 8.280 nan 0.000 0.485 226 L N 3.703 124.979 121.223 0.088 0.000 2.282 226 L HA 0.608 4.942 4.340 -0.010 0.000 0.288 226 L C -0.563 176.263 176.870 -0.073 0.000 1.033 226 L CA -0.504 54.328 54.840 -0.015 0.000 0.807 226 L CB 0.511 42.560 42.059 -0.017 0.000 1.209 226 L HN 0.549 nan 8.230 nan 0.000 0.423 227 I N 1.131 121.566 120.570 -0.225 0.000 2.892 227 I HA 0.622 4.786 4.170 -0.010 0.000 0.306 227 I C -0.979 174.903 176.117 -0.392 0.000 1.078 227 I CA -0.729 60.403 61.300 -0.279 0.000 1.032 227 I CB 2.115 39.935 38.000 -0.299 0.000 1.229 227 I HN 0.695 nan 8.210 nan 0.000 0.435 228 Q N 4.695 124.347 119.800 -0.246 0.000 2.891 228 Q HA 0.419 4.753 4.340 -0.010 0.000 0.242 228 Q C -2.415 173.525 176.000 -0.101 0.000 0.959 228 Q CA -1.600 54.095 55.803 -0.179 0.000 0.707 228 Q CB 1.850 30.533 28.738 -0.092 0.000 1.283 228 Q HN 0.510 nan 8.270 nan 0.000 0.480 229 P HA -0.154 nan 4.420 nan 0.000 0.215 229 P C -0.295 177.011 177.300 0.010 0.000 1.163 229 P CA 1.448 64.542 63.100 -0.010 0.000 0.894 229 P CB 0.272 32.005 31.700 0.056 0.000 0.791 230 D N -3.100 117.318 120.400 0.030 0.000 2.738 230 D HA 0.182 4.816 4.640 -0.010 0.000 0.237 230 D C 0.719 177.035 176.300 0.027 0.000 1.123 230 D CA -0.498 53.520 54.000 0.029 0.000 0.856 230 D CB 1.039 41.863 40.800 0.040 0.000 1.552 230 D HN -0.201 nan 8.370 nan 0.000 0.480 231 S N 1.059 116.770 115.700 0.017 0.000 2.537 231 S HA -0.145 4.319 4.470 -0.010 0.000 0.240 231 S C 1.534 176.148 174.600 0.023 0.000 0.981 231 S CA 0.969 59.178 58.200 0.015 0.000 0.948 231 S CB -0.474 62.731 63.200 0.009 0.000 0.759 231 S HN 0.412 nan 8.310 nan 0.000 0.531 232 S N 0.287 116.005 115.700 0.029 0.000 2.593 232 S HA 0.278 4.742 4.470 -0.010 0.000 0.217 232 S C 0.403 175.028 174.600 0.042 0.000 0.966 232 S CA -0.305 57.914 58.200 0.031 0.000 0.914 232 S CB -0.371 62.847 63.200 0.030 0.000 0.776 232 S HN 0.348 nan 8.310 nan 0.000 0.523 233 V N 2.303 122.250 119.914 0.054 0.000 2.667 233 V HA 0.467 4.580 4.120 -0.010 0.000 0.308 233 V C -0.131 176.011 176.094 0.079 0.000 1.048 233 V CA -1.471 60.876 62.300 0.079 0.000 0.928 233 V CB 1.629 33.524 31.823 0.120 0.000 1.004 233 V HN 0.433 nan 8.190 nan 0.000 0.444 234 K N 2.506 122.960 120.400 0.090 0.000 2.270 234 K HA 0.516 4.830 4.320 -0.010 0.000 0.276 234 K C -2.771 173.894 176.600 0.109 0.000 1.023 234 K CA -1.489 54.844 56.287 0.077 0.000 0.955 234 K CB 0.230 32.770 32.500 0.067 0.000 0.975 234 K HN 0.341 nan 8.250 nan 0.000 0.471 235 P HA -0.072 nan 4.420 nan 0.000 0.266 235 P C -1.391 175.945 177.300 0.060 0.000 1.193 235 P CA 0.233 63.316 63.100 -0.028 0.000 0.770 235 P CB 0.051 31.723 31.700 -0.046 0.000 0.836 236 Y N -1.167 119.133 120.300 0.001 0.000 2.581 236 Y HA 0.637 5.181 4.550 -0.010 0.000 0.345 236 Y C -0.205 175.691 175.900 -0.007 0.000 1.036 236 Y CA -1.740 56.355 58.100 -0.008 0.000 1.042 236 Y CB 1.221 39.672 38.460 -0.014 0.000 1.289 236 Y HN 0.122 nan 8.280 nan 0.000 0.471 237 R N 1.641 122.255 120.500 0.190 0.000 2.438 237 R HA 0.643 4.977 4.340 -0.010 0.000 0.287 237 R C -1.089 175.296 176.300 0.141 0.000 1.077 237 R CA -0.692 55.465 56.100 0.095 0.000 1.034 237 R CB 1.551 31.873 30.300 0.036 0.000 0.993 237 R HN 0.652 nan 8.270 nan 0.000 0.459 238 V N 3.031 123.009 119.914 0.107 0.000 3.181 238 V HA 0.349 4.462 4.120 -0.010 0.000 0.308 238 V C -1.855 174.360 176.094 0.201 0.000 1.214 238 V CA -0.900 61.498 62.300 0.163 0.000 1.053 238 V CB 2.366 34.302 31.823 0.188 0.000 1.069 238 V HN 0.710 nan 8.190 nan 0.000 0.441 239 Y N 2.743 123.164 120.300 0.202 0.000 2.328 239 Y HA 0.596 5.140 4.550 -0.010 0.000 0.337 239 Y C -0.150 175.890 175.900 0.234 0.000 0.966 239 Y CA -0.435 57.803 58.100 0.231 0.000 1.136 239 Y CB 1.199 39.822 38.460 0.271 0.000 1.170 239 Y HN 0.695 nan 8.280 nan 0.000 0.470 240 c N 5.629 124.122 118.600 -0.178 0.000 2.273 240 c HA 0.212 4.776 4.570 -0.010 0.000 0.328 240 c C -0.154 173.905 174.090 -0.052 0.000 1.275 240 c CA -0.847 55.441 56.329 -0.069 0.000 1.704 240 c CB -0.008 42.357 42.510 -0.243 0.000 2.326 240 c HN 0.725 nan 8.230 nan 0.000 0.517 241 D N 4.211 124.720 120.400 0.182 0.000 2.468 241 D HA 0.184 4.817 4.640 -0.010 0.000 0.218 241 D C 0.655 177.079 176.300 0.205 0.000 1.155 241 D CA -0.241 53.905 54.000 0.244 0.000 0.924 241 D CB 0.580 41.546 40.800 0.276 0.000 1.029 241 D HN 0.399 nan 8.370 nan 0.000 0.515 242 M N 2.476 122.144 119.600 0.114 0.000 2.568 242 M HA 0.112 4.586 4.480 -0.010 0.000 0.226 242 M C 0.211 176.572 176.300 0.102 0.000 1.148 242 M CA 0.218 55.564 55.300 0.078 0.000 1.007 242 M CB -0.725 31.885 32.600 0.016 0.000 1.651 242 M HN 0.248 nan 8.290 nan 0.000 0.488 243 N N -0.582 118.196 118.700 0.131 0.000 2.474 243 N HA 0.042 4.776 4.740 -0.010 0.000 0.224 243 N C -0.011 175.562 175.510 0.106 0.000 1.092 243 N CA 0.217 53.328 53.050 0.101 0.000 0.844 243 N CB 0.500 39.033 38.487 0.076 0.000 1.381 243 N HN 0.070 nan 8.380 nan 0.000 0.458 244 T N 2.114 116.728 114.554 0.100 0.000 2.919 244 T HA 0.039 4.382 4.350 -0.010 0.000 0.302 244 T C -0.218 174.561 174.700 0.132 0.000 1.031 244 T CA 0.078 62.190 62.100 0.019 0.000 1.127 244 T CB 0.522 69.304 68.868 -0.143 0.000 0.952 244 T HN 0.148 nan 8.240 nan 0.000 0.540 245 E N 3.040 123.302 120.200 0.104 0.000 2.199 245 E HA -0.291 4.053 4.350 -0.010 0.000 0.208 245 E C 0.423 177.273 176.600 0.416 0.000 1.310 245 E CA 0.442 57.005 56.400 0.272 0.000 0.709 245 E CB -1.598 28.298 29.700 0.327 0.000 1.127 245 E HN 0.859 nan 8.360 nan 0.000 0.354 246 N N -2.281 116.553 118.700 0.225 0.000 2.909 246 N HA -0.244 4.489 4.740 -0.010 0.000 0.242 246 N C 0.795 176.387 175.510 0.138 0.000 0.975 246 N CA 1.852 54.989 53.050 0.144 0.000 0.921 246 N CB -1.424 37.120 38.487 0.095 0.000 1.112 246 N HN 0.897 nan 8.380 nan 0.000 0.581 247 G N -0.884 108.084 108.800 0.279 0.000 2.752 247 G HA2 0.201 4.155 3.960 -0.010 0.000 0.234 247 G HA3 0.201 4.155 3.960 -0.010 0.000 0.234 247 G C 0.753 175.633 174.900 -0.033 0.000 1.367 247 G CA 1.055 46.296 45.100 0.234 0.000 0.879 247 G HN 1.427 nan 8.290 nan 0.000 0.563 248 G N -2.625 106.130 108.800 -0.075 0.000 2.137 248 G HA2 -0.145 3.809 3.960 -0.010 0.000 0.237 248 G HA3 -0.145 3.809 3.960 -0.010 0.000 0.237 248 G C 0.254 174.959 174.900 -0.325 0.000 1.002 248 G CA 0.970 45.929 45.100 -0.235 0.000 0.702 248 G HN 1.498 nan 8.290 nan 0.000 0.515 249 W N 0.501 121.788 121.300 -0.022 0.000 2.351 249 W HA 0.603 5.257 4.660 -0.010 0.000 0.311 249 W C 0.498 177.028 176.519 0.018 0.000 1.168 249 W CA -0.440 56.908 57.345 0.005 0.000 1.200 249 W CB 1.299 30.768 29.460 0.016 0.000 1.221 249 W HN 0.031 nan 8.180 nan 0.000 0.519 250 T N 3.414 118.114 114.554 0.244 0.000 2.753 250 T HA 0.266 4.610 4.350 -0.010 0.000 0.297 250 T C -0.109 174.734 174.700 0.237 0.000 0.981 250 T CA -0.606 61.610 62.100 0.193 0.000 0.956 250 T CB 0.303 69.244 68.868 0.121 0.000 0.936 250 T HN 0.075 nan 8.240 nan 0.000 0.463 251 V N 6.265 126.339 119.914 0.267 0.000 2.479 251 V HA 0.086 4.200 4.120 -0.010 0.000 0.281 251 V C 1.511 177.672 176.094 0.112 0.000 1.031 251 V CA -0.087 62.327 62.300 0.190 0.000 1.038 251 V CB 0.146 32.119 31.823 0.251 0.000 0.981 251 V HN 0.822 nan 8.190 nan 0.000 0.478 252 I N 1.149 121.692 120.570 -0.046 0.000 4.181 252 I HA 0.330 4.494 4.170 -0.010 0.000 0.331 252 I C 0.365 176.206 176.117 -0.460 0.000 1.312 252 I CA 0.657 61.846 61.300 -0.185 0.000 1.146 252 I CB 0.370 38.270 38.000 -0.168 0.000 1.074 252 I HN 0.634 nan 8.210 nan 0.000 0.402 253 Q N 2.015 121.594 119.800 -0.369 0.000 2.353 253 Q HA 0.427 4.761 4.340 -0.010 0.000 0.275 253 Q C -2.098 173.748 176.000 -0.256 0.000 1.029 253 Q CA -0.288 55.365 55.803 -0.250 0.000 0.848 253 Q CB 3.014 31.838 28.738 0.143 0.000 1.390 253 Q HN 0.413 nan 8.270 nan 0.000 0.401 254 N N 1.672 120.234 118.700 -0.230 0.000 2.406 254 N HA 0.472 5.206 4.740 -0.010 0.000 0.283 254 N C -1.894 173.578 175.510 -0.064 0.000 1.074 254 N CA -0.371 52.579 53.050 -0.166 0.000 0.916 254 N CB 1.255 39.605 38.487 -0.229 0.000 1.639 254 N HN 0.434 nan 8.380 nan 0.000 0.485 255 R N 1.979 122.424 120.500 -0.091 0.000 2.628 255 R HA 0.423 4.757 4.340 -0.010 0.000 0.288 255 R C -0.348 175.911 176.300 -0.069 0.000 0.980 255 R CA -0.428 55.618 56.100 -0.089 0.000 0.891 255 R CB 1.475 31.722 30.300 -0.089 0.000 1.188 255 R HN 0.904 nan 8.270 nan 0.000 0.450 256 Q N -0.434 119.280 119.800 -0.143 0.000 1.656 256 Q HA 0.047 4.381 4.340 -0.010 0.000 0.159 256 Q C -0.686 175.170 176.000 -0.240 0.000 0.744 256 Q CA 0.266 55.993 55.803 -0.128 0.000 0.767 256 Q CB 0.432 29.108 28.738 -0.104 0.000 1.205 256 Q HN 0.535 nan 8.270 nan 0.000 0.368 257 D N -1.124 118.915 120.400 -0.602 0.000 2.520 257 D HA 0.128 4.762 4.640 -0.010 0.000 0.386 257 D C 1.078 177.030 176.300 -0.581 0.000 1.267 257 D CA 0.648 54.390 54.000 -0.430 0.000 0.958 257 D CB -0.214 40.553 40.800 -0.055 0.000 1.462 257 D HN 0.403 nan 8.370 nan 0.000 0.438 258 G N 0.797 108.995 108.800 -1.003 0.000 2.153 258 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.252 258 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.252 258 G C 1.076 175.956 174.900 -0.033 0.000 0.994 258 G CA 1.040 45.908 45.100 -0.386 0.000 0.698 258 G HN 0.996 nan 8.290 nan 0.000 0.521 259 S N -1.988 113.699 115.700 -0.022 0.000 2.561 259 S HA 0.476 4.940 4.470 -0.010 0.000 0.225 259 S C 0.724 175.378 174.600 0.091 0.000 0.977 259 S CA 0.746 58.974 58.200 0.047 0.000 0.926 259 S CB 0.751 63.975 63.200 0.039 0.000 0.769 259 S HN 0.913 nan 8.310 nan 0.000 0.533 260 V N 1.896 121.906 119.914 0.159 0.000 2.735 260 V HA 0.427 4.541 4.120 -0.010 0.000 0.310 260 V C -0.931 175.317 176.094 0.256 0.000 1.061 260 V CA -1.051 61.361 62.300 0.186 0.000 0.913 260 V CB 1.915 33.866 31.823 0.213 0.000 1.005 260 V HN 0.224 nan 8.190 nan 0.000 0.428 261 D N 1.980 122.442 120.400 0.103 0.000 2.312 261 D HA 0.282 4.916 4.640 -0.010 0.000 0.252 261 D C -0.055 176.231 176.300 -0.024 0.000 1.150 261 D CA 0.100 54.153 54.000 0.088 0.000 0.870 261 D CB 1.069 41.859 40.800 -0.017 0.000 1.153 261 D HN 0.347 nan 8.370 nan 0.000 0.457 262 F N 1.062 121.042 119.950 0.049 0.000 2.678 262 F HA 0.298 4.818 4.527 -0.011 0.000 0.305 262 F C 1.910 177.774 175.800 0.106 0.000 1.090 262 F CA -0.366 57.694 58.000 0.100 0.000 1.272 262 F CB 0.807 39.972 39.000 0.275 0.000 1.060 262 F HN 0.472 nan 8.300 nan 0.000 0.576 263 G N 2.215 111.143 108.800 0.213 0.000 3.343 263 G HA2 0.279 4.233 3.960 -0.010 0.000 0.264 263 G HA3 0.279 4.233 3.960 -0.010 0.000 0.264 263 G C 0.347 175.406 174.900 0.266 0.000 0.884 263 G CA -0.373 44.882 45.100 0.258 0.000 1.916 263 G HN 0.052 nan 8.290 nan 0.000 0.618 264 R N 0.504 121.132 120.500 0.214 0.000 2.782 264 R HA 0.461 4.795 4.340 -0.010 0.000 0.258 264 R C 0.090 176.462 176.300 0.120 0.000 1.055 264 R CA -0.953 55.189 56.100 0.070 0.000 1.065 264 R CB 1.590 31.609 30.300 -0.468 0.000 1.172 264 R HN 0.145 nan 8.270 nan 0.000 0.510 265 K N 0.473 120.839 120.400 -0.058 0.000 2.140 265 K HA -0.027 4.287 4.320 -0.010 0.000 0.237 265 K C 1.165 177.858 176.600 0.155 0.000 1.045 265 K CA -0.275 55.917 56.287 -0.158 0.000 0.896 265 K CB 0.485 32.903 32.500 -0.137 0.000 1.122 265 K HN 0.627 nan 8.250 nan 0.000 0.503 266 W N 1.552 122.843 121.300 -0.016 0.000 2.358 266 W HA -0.238 4.415 4.660 -0.011 0.000 0.303 266 W C 1.304 177.908 176.519 0.143 0.000 1.208 266 W CA 2.069 59.477 57.345 0.106 0.000 1.274 266 W CB -0.124 29.377 29.460 0.069 0.000 1.138 266 W HN 0.714 nan 8.180 nan 0.000 0.515 267 D N -0.566 119.996 120.400 0.269 0.000 2.117 267 D HA -0.135 4.499 4.640 -0.010 0.000 0.198 267 D C -0.810 175.533 176.300 0.071 0.000 0.982 267 D CA 1.557 55.651 54.000 0.157 0.000 0.828 267 D CB -1.126 39.765 40.800 0.151 0.000 0.967 267 D HN 0.015 nan 8.370 nan 0.000 0.464 268 P HA -0.116 nan 4.420 nan 0.000 0.216 268 P C 0.815 178.187 177.300 0.119 0.000 1.153 268 P CA 1.046 64.167 63.100 0.035 0.000 0.848 268 P CB -0.101 31.523 31.700 -0.127 0.000 0.787 269 Y N 0.021 120.350 120.300 0.048 0.000 2.352 269 Y HA -0.113 4.430 4.550 -0.011 0.000 0.292 269 Y C 2.439 178.218 175.900 -0.202 0.000 1.136 269 Y CA 1.315 59.403 58.100 -0.020 0.000 1.227 269 Y CB -0.365 37.970 38.460 -0.209 0.000 0.991 269 Y HN -0.102 nan 8.280 nan 0.000 0.545 270 K N -0.308 120.001 120.400 -0.153 0.000 2.076 270 K HA -0.136 4.177 4.320 -0.010 0.000 0.204 270 K C 1.687 178.231 176.600 -0.094 0.000 1.051 270 K CA 1.162 57.310 56.287 -0.231 0.000 0.949 270 K CB 0.107 32.534 32.500 -0.122 0.000 0.726 270 K HN 0.191 nan 8.250 nan 0.000 0.443 271 Q N -0.006 119.783 119.800 -0.019 0.000 2.269 271 Q HA 0.121 4.455 4.340 -0.010 0.000 0.201 271 Q C 0.576 176.558 176.000 -0.030 0.000 0.946 271 Q CA 0.969 56.761 55.803 -0.018 0.000 0.877 271 Q CB 0.622 29.368 28.738 0.013 0.000 0.963 271 Q HN 0.511 nan 8.270 nan 0.000 0.472 272 G N 1.321 110.148 108.800 0.044 0.000 2.697 272 G HA2 -0.006 3.948 3.960 -0.010 0.000 0.686 272 G HA3 -0.006 3.948 3.960 -0.010 0.000 0.686 272 G C -0.767 174.172 174.900 0.065 0.000 1.179 272 G CA -0.400 44.705 45.100 0.007 0.000 0.765 272 G HN 0.227 nan 8.290 nan 0.000 0.649 273 F N -0.563 119.371 119.950 -0.027 0.000 2.745 273 F HA 0.951 5.472 4.527 -0.009 0.000 0.316 273 F C 0.778 176.541 175.800 -0.062 0.000 1.155 273 F CA -0.178 57.760 58.000 -0.103 0.000 0.937 273 F CB 1.069 39.930 39.000 -0.231 0.000 1.361 273 F HN 2.521 nan 8.300 nan 0.000 0.472 274 G N 1.256 110.167 108.800 0.186 0.000 2.627 274 G HA2 -0.022 3.931 3.960 -0.010 0.000 0.214 274 G HA3 -0.022 3.931 3.960 -0.010 0.000 0.214 274 G C -1.961 172.972 174.900 0.054 0.000 1.331 274 G CA -0.674 44.499 45.100 0.121 0.000 0.891 274 G HN 1.005 nan 8.290 nan 0.000 0.539 275 N N 0.196 118.940 118.700 0.072 0.000 2.417 275 N HA 0.402 5.136 4.740 -0.010 0.000 0.274 275 N C 1.299 176.761 175.510 -0.079 0.000 0.987 275 N CA -0.174 52.874 53.050 -0.002 0.000 0.912 275 N CB 2.004 40.510 38.487 0.033 0.000 1.177 275 N HN 0.386 nan 8.380 nan 0.000 0.490 276 V N 0.891 120.628 119.914 -0.295 0.000 2.427 276 V HA -0.010 4.104 4.120 -0.010 0.000 0.248 276 V C 0.951 177.003 176.094 -0.069 0.000 1.051 276 V CA 1.617 63.606 62.300 -0.519 0.000 1.048 276 V CB -0.427 31.124 31.823 -0.452 0.000 0.666 276 V HN 0.848 nan 8.190 nan 0.000 0.456 277 A N -1.027 121.799 122.820 0.009 0.000 2.601 277 A HA 0.687 5.001 4.320 -0.010 0.000 0.291 277 A C -0.389 177.231 177.584 0.060 0.000 1.075 277 A CA 0.170 52.266 52.037 0.099 0.000 0.671 277 A CB 1.458 20.593 19.000 0.226 0.000 1.277 277 A HN 0.244 nan 8.150 nan 0.000 0.417 278 T N -1.124 113.470 114.554 0.066 0.000 2.883 278 T HA 0.641 4.985 4.350 -0.010 0.000 0.296 278 T C -0.436 174.284 174.700 0.033 0.000 1.117 278 T CA -0.890 61.232 62.100 0.036 0.000 1.006 278 T CB 0.959 69.841 68.868 0.022 0.000 1.191 278 T HN 0.597 nan 8.240 nan 0.000 0.508 279 N N 0.889 119.587 118.700 -0.002 0.000 2.454 279 N HA 0.228 4.962 4.740 -0.010 0.000 0.254 279 N C 1.081 176.556 175.510 -0.057 0.000 1.228 279 N CA 0.024 53.047 53.050 -0.045 0.000 0.900 279 N CB 0.417 38.866 38.487 -0.063 0.000 1.089 279 N HN 0.692 nan 8.380 nan 0.000 0.449 280 T N 0.557 115.037 114.554 -0.123 0.000 3.113 280 T HA -0.054 4.290 4.350 -0.010 0.000 0.263 280 T C -0.693 173.948 174.700 -0.098 0.000 1.143 280 T CA 0.239 62.276 62.100 -0.106 0.000 1.090 280 T CB -0.457 68.294 68.868 -0.194 0.000 0.922 280 T HN 0.578 nan 8.240 nan 0.000 0.521 281 D N 0.101 120.437 120.400 -0.106 0.000 5.036 281 D HA -0.072 4.562 4.640 -0.010 0.000 0.231 281 D C 1.032 177.279 176.300 -0.088 0.000 1.396 281 D CA 1.167 55.120 54.000 -0.078 0.000 1.180 281 D CB -1.281 39.492 40.800 -0.044 0.000 0.614 281 D HN 0.525 nan 8.370 nan 0.000 0.300 282 G N 0.791 109.537 108.800 -0.091 0.000 2.213 282 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.236 282 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.236 282 G C 0.068 174.896 174.900 -0.119 0.000 0.991 282 G CA 0.499 45.550 45.100 -0.081 0.000 0.629 282 G HN 0.514 nan 8.290 nan 0.000 0.517 283 K N 0.919 121.196 120.400 -0.206 0.000 2.259 283 K HA 0.472 4.786 4.320 -0.010 0.000 0.249 283 K C 1.006 177.426 176.600 -0.300 0.000 0.942 283 K CA -0.576 55.509 56.287 -0.336 0.000 0.816 283 K CB 1.166 33.219 32.500 -0.745 0.000 1.155 283 K HN 0.264 nan 8.250 nan 0.000 0.428 284 N N 0.543 119.121 118.700 -0.204 0.000 2.409 284 N HA -0.100 4.634 4.740 -0.010 0.000 0.179 284 N C 0.323 175.803 175.510 -0.050 0.000 1.032 284 N CA 0.645 53.645 53.050 -0.083 0.000 0.898 284 N CB -0.341 38.148 38.487 0.003 0.000 0.971 284 N HN 0.624 nan 8.380 nan 0.000 0.441 285 Y N -0.331 119.952 120.300 -0.027 0.000 2.488 285 Y HA 0.620 5.164 4.550 -0.010 0.000 0.325 285 Y C -0.333 175.554 175.900 -0.021 0.000 1.204 285 Y CA -2.015 56.060 58.100 -0.040 0.000 1.229 285 Y CB 0.556 38.975 38.460 -0.068 0.000 1.274 285 Y HN -0.152 nan 8.280 nan 0.000 0.493 286 c N 2.747 121.468 118.600 0.202 0.000 2.176 286 c HA 0.468 5.032 4.570 -0.010 0.000 0.329 286 c C 1.397 175.659 174.090 0.286 0.000 1.113 286 c CA -0.173 56.250 56.329 0.156 0.000 1.562 286 c CB -0.470 42.104 42.510 0.107 0.000 2.040 286 c HN 1.129 nan 8.230 nan 0.000 0.460 287 G N 2.415 111.418 108.800 0.338 0.000 3.141 287 G HA2 0.284 4.238 3.960 -0.010 0.000 0.218 287 G HA3 0.284 4.238 3.960 -0.010 0.000 0.218 287 G C 0.231 175.363 174.900 0.387 0.000 1.170 287 G CA 0.153 45.481 45.100 0.379 0.000 0.769 287 G HN 0.650 nan 8.290 nan 0.000 0.546 288 L N 1.574 122.974 121.223 0.294 0.000 2.346 288 L HA 0.441 4.775 4.340 -0.010 0.000 0.276 288 L C -2.319 174.567 176.870 0.027 0.000 1.006 288 L CA -2.311 52.618 54.840 0.149 0.000 0.817 288 L CB 2.871 44.969 42.059 0.065 0.000 1.272 288 L HN -0.114 nan 8.230 nan 0.000 0.421 289 P HA 0.236 nan 4.420 nan 0.000 0.286 289 P C -0.424 176.802 177.300 -0.123 0.000 1.261 289 P CA -0.179 62.631 63.100 -0.484 0.000 0.821 289 P CB 2.019 33.081 31.700 -1.064 0.000 1.013 290 G N 1.678 110.494 108.800 0.027 0.000 2.606 290 G HA2 0.298 4.251 3.960 -0.010 0.000 0.262 290 G HA3 0.298 4.251 3.960 -0.010 0.000 0.262 290 G C -0.728 174.277 174.900 0.175 0.000 1.394 290 G CA -0.561 44.588 45.100 0.082 0.000 1.044 290 G HN 0.477 nan 8.290 nan 0.000 0.553 291 E N -0.417 119.903 120.200 0.201 0.000 2.175 291 E HA 0.510 4.854 4.350 -0.010 0.000 0.278 291 E C -1.340 175.501 176.600 0.401 0.000 0.969 291 E CA -0.252 56.310 56.400 0.271 0.000 0.796 291 E CB 1.786 31.651 29.700 0.275 0.000 1.104 291 E HN 0.520 nan 8.360 nan 0.000 0.395 292 Y N -0.083 120.341 120.300 0.206 0.000 2.779 292 Y HA 0.456 5.000 4.550 -0.011 0.000 0.340 292 Y C -2.106 173.800 175.900 0.009 0.000 1.252 292 Y CA -1.395 56.690 58.100 -0.024 0.000 1.072 292 Y CB 1.089 39.497 38.460 -0.086 0.000 1.343 292 Y HN 0.591 nan 8.280 nan 0.000 0.450 293 W N 4.585 125.603 121.300 -0.470 0.000 2.647 293 W HA 0.369 5.023 4.660 -0.009 0.000 0.328 293 W C -0.391 176.002 176.519 -0.210 0.000 1.018 293 W CA -0.994 56.053 57.345 -0.497 0.000 1.245 293 W CB 2.222 31.026 29.460 -1.093 0.000 1.356 293 W HN 0.887 nan 8.180 nan 0.000 0.443 294 L N 5.308 126.299 121.223 -0.388 0.000 2.043 294 L HA 0.106 4.439 4.340 -0.010 0.000 0.212 294 L C 0.883 177.550 176.870 -0.339 0.000 1.075 294 L CA 2.894 57.610 54.840 -0.207 0.000 0.752 294 L CB -0.765 41.187 42.059 -0.179 0.000 0.891 294 L HN 0.682 nan 8.230 nan 0.000 0.432 295 G N -2.000 106.476 108.800 -0.540 0.000 2.653 295 G HA2 -0.166 3.788 3.960 -0.010 0.000 0.656 295 G HA3 -0.166 3.788 3.960 -0.010 0.000 0.656 295 G C 0.034 174.752 174.900 -0.305 0.000 1.419 295 G CA -0.045 44.915 45.100 -0.233 0.000 0.862 295 G HN 0.252 nan 8.290 nan 0.000 0.639 296 N N 0.180 118.693 118.700 -0.312 0.000 2.120 296 N HA -0.124 4.609 4.740 -0.010 0.000 0.188 296 N C 1.513 176.765 175.510 -0.429 0.000 1.024 296 N CA 1.329 53.969 53.050 -0.683 0.000 0.852 296 N CB 0.028 37.404 38.487 -1.852 0.000 1.003 296 N HN 0.559 nan 8.380 nan 0.000 0.424 297 D N 1.004 121.273 120.400 -0.218 0.000 2.104 297 D HA -0.118 4.515 4.640 -0.010 0.000 0.194 297 D C 1.742 178.018 176.300 -0.040 0.000 0.994 297 D CA 1.227 55.236 54.000 0.016 0.000 0.830 297 D CB -0.047 40.770 40.800 0.028 0.000 0.959 297 D HN 0.235 nan 8.370 nan 0.000 0.452 298 K N 0.080 120.396 120.400 -0.139 0.000 2.057 298 K HA -0.020 4.294 4.320 -0.010 0.000 0.206 298 K C 2.314 178.870 176.600 -0.073 0.000 1.050 298 K CA 0.609 56.809 56.287 -0.144 0.000 0.935 298 K CB -0.013 32.275 32.500 -0.353 0.000 0.715 298 K HN 0.167 nan 8.250 nan 0.000 0.439 299 I N 0.488 120.981 120.570 -0.128 0.000 2.252 299 I HA -0.278 3.886 4.170 -0.010 0.000 0.245 299 I C 2.636 178.722 176.117 -0.052 0.000 1.102 299 I CA 0.930 62.180 61.300 -0.083 0.000 1.385 299 I CB -0.305 37.622 38.000 -0.121 0.000 1.064 299 I HN 0.178 nan 8.210 nan 0.000 0.414 300 S N 0.340 116.024 115.700 -0.027 0.000 2.348 300 S HA -0.271 4.193 4.470 -0.010 0.000 0.221 300 S C 2.125 176.725 174.600 0.001 0.000 1.033 300 S CA 1.576 59.785 58.200 0.015 0.000 1.010 300 S CB -0.294 62.996 63.200 0.150 0.000 0.891 300 S HN 0.401 nan 8.310 nan 0.000 0.442 301 Q N 0.528 120.342 119.800 0.023 0.000 2.124 301 Q HA -0.068 4.265 4.340 -0.010 0.000 0.202 301 Q C 2.197 178.211 176.000 0.023 0.000 0.977 301 Q CA 1.434 57.255 55.803 0.031 0.000 0.850 301 Q CB -0.461 28.308 28.738 0.052 0.000 0.901 301 Q HN 0.648 nan 8.270 nan 0.000 0.429 302 L N 0.363 121.601 121.223 0.024 0.000 2.056 302 L HA -0.159 4.175 4.340 -0.010 0.000 0.207 302 L C 2.663 179.524 176.870 -0.016 0.000 1.078 302 L CA 1.809 56.664 54.840 0.027 0.000 0.749 302 L CB -0.664 41.428 42.059 0.056 0.000 0.901 302 L HN 0.329 nan 8.230 nan 0.000 0.433 303 T N -2.825 111.688 114.554 -0.069 0.000 2.915 303 T HA -0.157 4.186 4.350 -0.010 0.000 0.269 303 T C 1.766 176.407 174.700 -0.098 0.000 1.071 303 T CA 0.655 62.675 62.100 -0.133 0.000 1.132 303 T CB -0.263 68.400 68.868 -0.341 0.000 0.878 303 T HN 0.293 nan 8.240 nan 0.000 0.479 304 R N -0.009 120.454 120.500 -0.062 0.000 2.320 304 R HA 0.391 4.725 4.340 -0.010 0.000 0.211 304 R C 2.006 178.300 176.300 -0.011 0.000 0.931 304 R CA 0.049 56.127 56.100 -0.037 0.000 1.071 304 R CB -0.262 30.026 30.300 -0.019 0.000 1.025 304 R HN 0.428 nan 8.270 nan 0.000 0.495 305 M N -0.281 119.315 119.600 -0.006 0.000 2.288 305 M HA 0.059 4.533 4.480 -0.010 0.000 0.266 305 M C 0.898 177.212 176.300 0.024 0.000 1.072 305 M CA 0.905 56.213 55.300 0.014 0.000 1.132 305 M CB 0.459 33.070 32.600 0.018 0.000 1.386 305 M HN 0.279 nan 8.290 nan 0.000 0.432 306 G N -0.432 108.370 108.800 0.002 0.000 2.349 306 G HA2 0.279 4.233 3.960 -0.010 0.000 0.294 306 G HA3 0.279 4.233 3.960 -0.010 0.000 0.294 306 G C -3.060 171.815 174.900 -0.042 0.000 1.380 306 G CA -1.011 44.097 45.100 0.015 0.000 0.811 306 G HN -0.128 nan 8.290 nan 0.000 0.519 307 P HA 0.263 nan 4.420 nan 0.000 0.262 307 P C -0.476 176.757 177.300 -0.111 0.000 1.182 307 P CA 0.627 63.685 63.100 -0.071 0.000 0.761 307 P CB 0.723 32.425 31.700 0.004 0.000 0.795 308 T N 2.427 116.944 114.554 -0.062 0.000 2.886 308 T HA 0.339 4.682 4.350 -0.010 0.000 0.292 308 T C -0.147 174.632 174.700 0.132 0.000 1.012 308 T CA -0.729 61.380 62.100 0.015 0.000 0.982 308 T CB 1.584 70.470 68.868 0.030 0.000 1.018 308 T HN 0.442 nan 8.240 nan 0.000 0.451 309 E N 2.164 122.501 120.200 0.227 0.000 2.222 309 E HA 0.708 5.052 4.350 -0.010 0.000 0.272 309 E C -1.138 175.714 176.600 0.420 0.000 0.982 309 E CA -1.094 55.522 56.400 0.359 0.000 0.842 309 E CB 1.501 31.506 29.700 0.509 0.000 1.144 309 E HN 0.322 nan 8.360 nan 0.000 0.397 310 L N 2.770 124.221 121.223 0.380 0.000 2.356 310 L HA 0.427 4.761 4.340 -0.010 0.000 0.277 310 L C -1.775 175.125 176.870 0.050 0.000 0.996 310 L CA -0.970 53.980 54.840 0.184 0.000 0.822 310 L CB 1.701 43.625 42.059 -0.225 0.000 1.256 310 L HN 0.674 nan 8.230 nan 0.000 0.413 311 L N 6.531 127.663 121.223 -0.151 0.000 2.298 311 L HA 0.622 4.956 4.340 -0.010 0.000 0.284 311 L C -1.132 175.492 176.870 -0.411 0.000 1.013 311 L CA -0.009 54.470 54.840 -0.601 0.000 0.824 311 L CB 0.991 42.305 42.059 -1.242 0.000 1.221 311 L HN 0.575 nan 8.230 nan 0.000 0.418 312 I N 4.813 125.171 120.570 -0.354 0.000 2.362 312 I HA 0.404 4.568 4.170 -0.010 0.000 0.289 312 I C -0.304 175.560 176.117 -0.422 0.000 0.994 312 I CA -0.453 60.669 61.300 -0.295 0.000 1.158 312 I CB 1.491 39.387 38.000 -0.173 0.000 1.315 312 I HN 0.622 nan 8.210 nan 0.000 0.451 313 E N 7.519 127.488 120.200 -0.385 0.000 2.277 313 E HA 0.750 5.094 4.350 -0.010 0.000 0.266 313 E C -0.773 175.609 176.600 -0.362 0.000 0.901 313 E CA -0.823 55.338 56.400 -0.399 0.000 0.782 313 E CB 2.777 32.270 29.700 -0.346 0.000 1.228 313 E HN 0.533 nan 8.360 nan 0.000 0.424 314 M N -0.228 119.138 119.600 -0.390 0.000 2.924 314 M HA 0.648 5.122 4.480 -0.010 0.000 0.271 314 M C -1.551 174.606 176.300 -0.238 0.000 1.280 314 M CA -0.837 54.287 55.300 -0.293 0.000 0.813 314 M CB 2.758 35.169 32.600 -0.316 0.000 1.658 314 M HN 0.465 nan 8.290 nan 0.000 0.467 315 E N 1.058 121.215 120.200 -0.070 0.000 2.400 315 E HA 0.278 4.622 4.350 -0.010 0.000 0.285 315 E C -2.169 174.504 176.600 0.120 0.000 1.005 315 E CA -0.560 55.857 56.400 0.028 0.000 0.816 315 E CB 2.192 31.842 29.700 -0.084 0.000 1.220 315 E HN 0.835 nan 8.360 nan 0.000 0.426 316 D N 1.327 121.882 120.400 0.258 0.000 2.423 316 D HA 0.164 4.798 4.640 -0.010 0.000 0.255 316 D C 0.363 176.682 176.300 0.031 0.000 1.174 316 D CA -0.400 53.731 54.000 0.220 0.000 1.008 316 D CB 0.317 41.202 40.800 0.142 0.000 1.101 316 D HN 0.501 nan 8.370 nan 0.000 0.516 317 W N -0.729 120.656 121.300 0.141 0.000 3.096 317 W HA 0.158 4.813 4.660 -0.009 0.000 0.241 317 W C 1.081 177.622 176.519 0.036 0.000 1.316 317 W CA -0.033 57.324 57.345 0.019 0.000 1.520 317 W CB -0.161 29.265 29.460 -0.058 0.000 1.128 317 W HN 0.315 nan 8.180 nan 0.000 0.707 318 K N -0.498 120.024 120.400 0.203 0.000 2.358 318 K HA 0.324 4.638 4.320 -0.010 0.000 0.200 318 K C 1.481 178.130 176.600 0.083 0.000 1.030 318 K CA 0.527 56.894 56.287 0.133 0.000 1.097 318 K CB 0.755 33.320 32.500 0.108 0.000 0.862 318 K HN 0.027 nan 8.250 nan 0.000 0.534 319 G N 1.857 110.693 108.800 0.060 0.000 2.157 319 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.248 319 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.248 319 G C -0.499 174.428 174.900 0.045 0.000 0.979 319 G CA -0.172 44.946 45.100 0.030 0.000 0.650 319 G HN 0.256 nan 8.290 nan 0.000 0.529 320 D N 0.953 121.412 120.400 0.099 0.000 2.304 320 D HA 0.500 5.134 4.640 -0.010 0.000 0.250 320 D C 0.566 176.949 176.300 0.138 0.000 1.107 320 D CA 0.355 54.438 54.000 0.138 0.000 0.885 320 D CB 1.005 41.937 40.800 0.220 0.000 1.192 320 D HN 0.396 nan 8.370 nan 0.000 0.436 321 K N 0.458 120.862 120.400 0.008 0.000 2.318 321 K HA 0.686 5.000 4.320 -0.010 0.000 0.249 321 K C -0.650 175.758 176.600 -0.319 0.000 0.942 321 K CA -1.049 55.145 56.287 -0.154 0.000 0.808 321 K CB 2.506 34.917 32.500 -0.149 0.000 1.189 321 K HN 0.253 nan 8.250 nan 0.000 0.428 322 V N -1.540 118.031 119.914 -0.571 0.000 3.087 322 V HA 0.611 4.725 4.120 -0.010 0.000 0.306 322 V C -1.220 174.501 176.094 -0.621 0.000 1.187 322 V CA -1.120 60.773 62.300 -0.678 0.000 0.999 322 V CB 1.755 32.862 31.823 -1.193 0.000 1.049 322 V HN 0.921 nan 8.190 nan 0.000 0.431 323 K N 2.210 122.308 120.400 -0.503 0.000 2.261 323 K HA 1.038 5.352 4.320 -0.010 0.000 0.242 323 K C -0.721 175.622 176.600 -0.429 0.000 1.083 323 K CA -0.678 55.325 56.287 -0.473 0.000 0.880 323 K CB 2.472 34.739 32.500 -0.388 0.000 1.353 323 K HN 1.710 nan 8.250 nan 0.000 0.486 324 A N 1.291 123.871 122.820 -0.399 0.000 2.509 324 A HA 0.336 4.650 4.320 -0.010 0.000 0.282 324 A C -1.649 175.719 177.584 -0.360 0.000 1.054 324 A CA -0.715 51.154 52.037 -0.280 0.000 0.820 324 A CB 0.541 19.503 19.000 -0.064 0.000 1.333 324 A HN 0.672 nan 8.150 nan 0.000 0.409 325 H N 0.567 119.332 119.070 -0.508 0.000 2.496 325 H HA 0.654 5.204 4.556 -0.010 0.000 0.342 325 H C -1.540 173.474 175.328 -0.525 0.000 1.170 325 H CA 0.178 56.008 56.048 -0.363 0.000 1.274 325 H CB 1.373 30.975 29.762 -0.268 0.000 1.538 325 H HN 0.603 nan 8.280 nan 0.000 0.542 326 Y N -0.096 120.371 120.300 0.278 0.000 2.347 326 Y HA 0.135 4.679 4.550 -0.011 0.000 0.339 326 Y C 1.104 177.120 175.900 0.192 0.000 1.152 326 Y CA -0.439 57.779 58.100 0.196 0.000 1.321 326 Y CB 1.241 39.776 38.460 0.124 0.000 1.137 326 Y HN 0.871 nan 8.280 nan 0.000 0.486 327 G N 1.297 110.245 108.800 0.245 0.000 2.527 327 G HA2 0.080 4.034 3.960 -0.010 0.000 0.219 327 G HA3 0.080 4.034 3.960 -0.010 0.000 0.219 327 G C 0.688 175.470 174.900 -0.197 0.000 1.117 327 G CA 0.816 45.962 45.100 0.078 0.000 0.759 327 G HN 0.748 nan 8.290 nan 0.000 0.556 328 G N -0.819 107.982 108.800 0.002 0.000 2.626 328 G HA2 0.511 4.465 3.960 -0.010 0.000 0.304 328 G HA3 0.511 4.465 3.960 -0.010 0.000 0.304 328 G C -1.908 173.081 174.900 0.149 0.000 1.385 328 G CA -0.658 44.422 45.100 -0.032 0.000 0.957 328 G HN 0.118 nan 8.290 nan 0.000 0.504 329 F N 2.851 122.756 119.950 -0.074 0.000 2.630 329 F HA 0.712 5.233 4.527 -0.011 0.000 0.325 329 F C -0.455 175.289 175.800 -0.093 0.000 1.184 329 F CA -0.838 57.108 58.000 -0.090 0.000 1.011 329 F CB 2.152 41.132 39.000 -0.034 0.000 1.268 329 F HN 0.665 nan 8.300 nan 0.000 0.480 330 T N 2.651 116.868 114.554 -0.561 0.000 2.916 330 T HA 0.795 5.139 4.350 -0.010 0.000 0.305 330 T C -1.883 172.450 174.700 -0.612 0.000 1.119 330 T CA -0.827 60.941 62.100 -0.553 0.000 1.008 330 T CB 1.598 70.317 68.868 -0.247 0.000 1.129 330 T HN 0.463 nan 8.240 nan 0.000 0.480 331 V N 3.343 122.984 119.914 -0.455 0.000 2.447 331 V HA 0.414 4.528 4.120 -0.010 0.000 0.292 331 V C -0.311 175.773 176.094 -0.017 0.000 1.021 331 V CA -0.889 61.288 62.300 -0.205 0.000 0.850 331 V CB 1.571 33.318 31.823 -0.128 0.000 1.005 331 V HN 0.895 nan 8.190 nan 0.000 0.426 332 Q N 2.775 122.612 119.800 0.062 0.000 2.443 332 Q HA 0.212 4.545 4.340 -0.010 0.000 0.232 332 Q C 0.443 176.530 176.000 0.145 0.000 1.026 332 Q CA -0.132 55.721 55.803 0.084 0.000 0.924 332 Q CB 0.658 29.451 28.738 0.092 0.000 1.256 332 Q HN 0.954 nan 8.270 nan 0.000 0.519 333 N N -0.623 118.122 118.700 0.075 0.000 2.229 333 N HA -0.122 4.611 4.740 -0.010 0.000 0.242 333 N C 0.720 176.089 175.510 -0.234 0.000 1.327 333 N CA 0.093 53.164 53.050 0.036 0.000 0.896 333 N CB 0.301 38.799 38.487 0.017 0.000 1.129 333 N HN 0.675 nan 8.380 nan 0.000 0.490 334 E N -1.148 118.795 120.200 -0.428 0.000 2.150 334 E HA -0.162 4.182 4.350 -0.010 0.000 0.193 334 E C 1.663 178.078 176.600 -0.308 0.000 0.985 334 E CA 1.052 56.979 56.400 -0.790 0.000 0.814 334 E CB -0.341 29.143 29.700 -0.361 0.000 0.752 334 E HN 0.675 nan 8.360 nan 0.000 0.466 335 A N 1.000 123.730 122.820 -0.150 0.000 2.070 335 A HA -0.122 4.192 4.320 -0.010 0.000 0.220 335 A C 1.483 179.019 177.584 -0.079 0.000 1.159 335 A CA 1.068 53.054 52.037 -0.085 0.000 0.656 335 A CB -0.153 18.820 19.000 -0.044 0.000 0.800 335 A HN 0.219 nan 8.150 nan 0.000 0.453 336 N N -0.428 118.236 118.700 -0.059 0.000 2.380 336 N HA 0.149 4.882 4.740 -0.010 0.000 0.255 336 N C -0.633 174.932 175.510 0.093 0.000 1.158 336 N CA -0.080 52.987 53.050 0.028 0.000 0.878 336 N CB 0.538 39.086 38.487 0.101 0.000 1.138 336 N HN 0.270 nan 8.380 nan 0.000 0.509 337 K N 0.295 120.678 120.400 -0.028 0.000 3.078 337 K HA -0.241 4.073 4.320 -0.010 0.000 0.261 337 K C -0.781 176.081 176.600 0.437 0.000 0.947 337 K CA 0.264 56.643 56.287 0.154 0.000 0.702 337 K CB -1.932 30.567 32.500 -0.001 0.000 1.318 337 K HN 0.317 nan 8.250 nan 0.000 0.473 338 Y N -2.060 118.450 120.300 0.350 0.000 3.396 338 Y HA -0.358 4.186 4.550 -0.010 0.000 0.214 338 Y C 0.980 177.194 175.900 0.524 0.000 1.203 338 Y CA 1.308 59.608 58.100 0.334 0.000 1.401 338 Y CB -2.101 36.469 38.460 0.184 0.000 1.409 338 Y HN 0.523 nan 8.280 nan 0.000 0.594 339 Q N 0.660 120.797 119.800 0.562 0.000 2.333 339 Q HA 0.236 4.570 4.340 -0.010 0.000 0.299 339 Q C 0.258 176.325 176.000 0.112 0.000 1.067 339 Q CA 0.154 56.201 55.803 0.407 0.000 0.943 339 Q CB 0.488 29.408 28.738 0.303 0.000 1.233 339 Q HN 0.605 nan 8.270 nan 0.000 0.401 340 I N 1.824 122.295 120.570 -0.166 0.000 2.607 340 I HA 0.438 4.602 4.170 -0.010 0.000 0.305 340 I C -1.007 174.926 176.117 -0.307 0.000 0.995 340 I CA -0.272 60.746 61.300 -0.471 0.000 1.148 340 I CB 1.876 39.154 38.000 -1.204 0.000 1.323 340 I HN 0.600 nan 8.210 nan 0.000 0.461 341 S N 6.102 121.648 115.700 -0.256 0.000 2.572 341 S HA 0.709 5.172 4.470 -0.010 0.000 0.274 341 S C -1.356 173.194 174.600 -0.083 0.000 1.150 341 S CA -0.488 57.617 58.200 -0.159 0.000 0.944 341 S CB 1.299 64.424 63.200 -0.124 0.000 1.071 341 S HN 0.656 nan 8.310 nan 0.000 0.479 342 V N 2.240 122.097 119.914 -0.094 0.000 2.971 342 V HA 0.959 5.073 4.120 -0.010 0.000 0.309 342 V C -1.028 175.068 176.094 0.004 0.000 1.130 342 V CA -0.960 61.295 62.300 -0.075 0.000 0.964 342 V CB 1.530 33.113 31.823 -0.400 0.000 1.029 342 V HN 1.075 nan 8.190 nan 0.000 0.427 343 N N 0.330 119.107 118.700 0.128 0.000 3.106 343 N HA 0.490 5.224 4.740 -0.010 0.000 0.253 343 N C -0.837 174.821 175.510 0.246 0.000 1.506 343 N CA -0.666 52.489 53.050 0.174 0.000 0.876 343 N CB 1.037 39.562 38.487 0.063 0.000 1.452 343 N HN 0.804 nan 8.380 nan 0.000 0.542 344 K N -1.437 119.075 120.400 0.186 0.000 3.162 344 K HA -0.258 4.055 4.320 -0.010 0.000 0.268 344 K C -1.232 175.464 176.600 0.160 0.000 1.062 344 K CA 0.300 56.671 56.287 0.139 0.000 0.769 344 K CB -1.723 30.809 32.500 0.053 0.000 1.274 344 K HN 0.548 nan 8.250 nan 0.000 0.478 345 Y N 2.171 122.517 120.300 0.077 0.000 2.457 345 Y HA 0.141 4.685 4.550 -0.010 0.000 0.341 345 Y C 0.570 176.411 175.900 -0.099 0.000 1.240 345 Y CA 0.378 58.402 58.100 -0.127 0.000 1.437 345 Y CB 0.627 39.052 38.460 -0.059 0.000 1.328 345 Y HN 0.286 nan 8.280 nan 0.000 0.588 346 R N 3.791 123.543 120.500 -1.247 0.000 3.154 346 R HA 0.523 4.857 4.340 -0.010 0.000 0.260 346 R C -1.372 174.397 176.300 -0.885 0.000 1.515 346 R CA -0.109 55.462 56.100 -0.882 0.000 0.997 346 R CB 0.096 30.179 30.300 -0.361 0.000 1.437 346 R HN 0.933 nan 8.270 nan 0.000 0.398 347 G N 0.073 108.255 108.800 -1.030 0.000 2.976 347 G HA2 0.494 4.448 3.960 -0.010 0.000 0.276 347 G HA3 0.494 4.448 3.960 -0.010 0.000 0.276 347 G C 0.112 174.909 174.900 -0.171 0.000 1.207 347 G CA -0.002 44.813 45.100 -0.473 0.000 0.803 347 G HN 0.400 nan 8.290 nan 0.000 0.572 348 T N -3.564 110.912 114.554 -0.130 0.000 3.041 348 T HA 0.456 4.800 4.350 -0.010 0.000 0.276 348 T C 1.727 176.355 174.700 -0.119 0.000 0.948 348 T CA 1.399 63.441 62.100 -0.097 0.000 0.885 348 T CB 0.749 69.513 68.868 -0.173 0.000 1.175 348 T HN 0.945 nan 8.240 nan 0.000 0.529 349 A N 1.434 124.177 122.820 -0.129 0.000 2.081 349 A HA 0.683 4.996 4.320 -0.010 0.000 0.214 349 A C 1.448 179.294 177.584 0.437 0.000 1.158 349 A CA 0.461 52.419 52.037 -0.131 0.000 0.724 349 A CB -0.693 17.939 19.000 -0.613 0.000 0.826 349 A HN 1.634 nan 8.150 nan 0.000 0.463 350 G N -0.287 108.783 108.800 0.450 0.000 3.355 350 G HA2 -0.171 3.783 3.960 -0.010 0.000 0.686 350 G HA3 -0.171 3.783 3.960 -0.010 0.000 0.686 350 G C -0.381 174.637 174.900 0.196 0.000 1.097 350 G CA -0.158 45.148 45.100 0.343 0.000 0.881 350 G HN 0.588 nan 8.290 nan 0.000 0.550 351 N N 1.414 119.808 118.700 -0.510 0.000 2.814 351 N HA 0.302 5.036 4.740 -0.010 0.000 0.304 351 N C 1.732 177.119 175.510 -0.204 0.000 1.211 351 N CA 0.525 53.079 53.050 -0.827 0.000 1.158 351 N CB -0.081 37.527 38.487 -1.465 0.000 1.458 351 N HN 0.897 nan 8.380 nan 0.000 0.519 352 A N 3.169 125.948 122.820 -0.069 0.000 2.067 352 A HA -0.026 4.288 4.320 -0.010 0.000 0.217 352 A C 1.954 179.508 177.584 -0.051 0.000 1.156 352 A CA 0.502 52.418 52.037 -0.203 0.000 0.683 352 A CB -0.051 18.563 19.000 -0.643 0.000 0.808 352 A HN 0.636 nan 8.150 nan 0.000 0.455 353 L N -1.570 119.708 121.223 0.091 0.000 2.072 353 L HA -0.106 4.228 4.340 -0.010 0.000 0.205 353 L C 2.705 179.585 176.870 0.016 0.000 1.079 353 L CA 1.323 56.236 54.840 0.121 0.000 0.752 353 L CB -0.454 41.588 42.059 -0.029 0.000 0.906 353 L HN 0.403 nan 8.230 nan 0.000 0.436 354 M N -0.949 118.661 119.600 0.016 0.000 2.412 354 M HA -0.050 4.424 4.480 -0.010 0.000 0.263 354 M C 1.316 177.590 176.300 -0.043 0.000 1.122 354 M CA 1.172 56.468 55.300 -0.007 0.000 1.179 354 M CB -0.063 32.571 32.600 0.057 0.000 1.335 354 M HN 0.079 nan 8.290 nan 0.000 0.465 355 D N 0.069 120.428 120.400 -0.067 0.000 2.346 355 D HA 0.226 4.860 4.640 -0.010 0.000 0.206 355 D C 1.063 177.307 176.300 -0.095 0.000 1.001 355 D CA 0.869 54.823 54.000 -0.077 0.000 0.871 355 D CB 0.314 41.065 40.800 -0.082 0.000 0.943 355 D HN 0.408 nan 8.370 nan 0.000 0.518 356 G N 0.978 109.706 108.800 -0.120 0.000 2.760 356 G HA2 -0.042 3.912 3.960 -0.010 0.000 0.246 356 G HA3 -0.042 3.912 3.960 -0.010 0.000 0.246 356 G C -0.054 174.766 174.900 -0.135 0.000 1.359 356 G CA -0.460 44.548 45.100 -0.153 0.000 0.861 356 G HN 0.456 nan 8.290 nan 0.000 0.541 357 A N 0.113 122.851 122.820 -0.137 0.000 2.515 357 A HA 0.586 4.900 4.320 -0.010 0.000 0.263 357 A C 1.836 179.376 177.584 -0.074 0.000 1.096 357 A CA 1.344 53.315 52.037 -0.110 0.000 0.769 357 A CB 0.010 18.939 19.000 -0.119 0.000 1.040 357 A HN 2.408 nan 8.150 nan 0.000 0.505 358 S N 2.313 117.986 115.700 -0.045 0.000 2.356 358 S HA -0.235 4.229 4.470 -0.010 0.000 0.223 358 S C 1.621 176.210 174.600 -0.019 0.000 1.032 358 S CA 1.284 59.471 58.200 -0.021 0.000 1.005 358 S CB -0.383 62.824 63.200 0.011 0.000 0.867 358 S HN 0.895 nan 8.310 nan 0.000 0.449 359 Q N 1.591 121.381 119.800 -0.016 0.000 2.547 359 Q HA 0.177 4.510 4.340 -0.010 0.000 0.217 359 Q C 0.238 176.220 176.000 -0.031 0.000 0.978 359 Q CA 0.266 56.060 55.803 -0.015 0.000 0.962 359 Q CB -0.726 28.007 28.738 -0.008 0.000 0.990 359 Q HN 0.593 nan 8.270 nan 0.000 0.538 360 L N 1.120 122.316 121.223 -0.044 0.000 2.331 360 L HA 0.487 4.820 4.340 -0.010 0.000 0.275 360 L C 0.113 176.955 176.870 -0.046 0.000 1.022 360 L CA -0.801 54.006 54.840 -0.055 0.000 0.812 360 L CB 1.574 43.586 42.059 -0.079 0.000 1.257 360 L HN 0.068 nan 8.230 nan 0.000 0.435 361 M N 0.841 120.415 119.600 -0.044 0.000 2.472 361 M HA 0.374 4.847 4.480 -0.010 0.000 0.331 361 M C 0.938 177.214 176.300 -0.039 0.000 1.170 361 M CA -0.182 55.096 55.300 -0.036 0.000 1.009 361 M CB 1.176 33.759 32.600 -0.029 0.000 1.672 361 M HN 0.827 nan 8.290 nan 0.000 0.453 362 G N 2.058 110.838 108.800 -0.033 0.000 2.700 362 G HA2 -0.363 3.590 3.960 -0.010 0.000 0.350 362 G HA3 -0.363 3.590 3.960 -0.010 0.000 0.350 362 G C 0.922 175.798 174.900 -0.040 0.000 1.250 362 G CA 1.215 46.296 45.100 -0.032 0.000 0.978 362 G HN 0.850 nan 8.290 nan 0.000 0.551 363 E N 0.285 120.461 120.200 -0.039 0.000 2.038 363 E HA -0.189 4.154 4.350 -0.010 0.000 0.195 363 E C 2.498 179.061 176.600 -0.062 0.000 1.000 363 E CA 1.316 57.689 56.400 -0.045 0.000 0.803 363 E CB -0.258 29.420 29.700 -0.037 0.000 0.750 363 E HN 0.523 nan 8.360 nan 0.000 0.448 364 N N 0.714 119.373 118.700 -0.068 0.000 2.091 364 N HA -0.256 4.477 4.740 -0.010 0.000 0.193 364 N C 1.956 177.404 175.510 -0.102 0.000 1.021 364 N CA 1.353 54.349 53.050 -0.090 0.000 0.862 364 N CB -0.479 37.958 38.487 -0.084 0.000 1.018 364 N HN 0.257 nan 8.380 nan 0.000 0.429 365 R N 0.775 121.223 120.500 -0.086 0.000 2.075 365 R HA -0.045 4.288 4.340 -0.010 0.000 0.232 365 R C 1.768 178.007 176.300 -0.102 0.000 1.126 365 R CA 1.421 57.465 56.100 -0.094 0.000 0.963 365 R CB -0.294 29.962 30.300 -0.073 0.000 0.858 365 R HN 0.087 nan 8.270 nan 0.000 0.435 366 T N 2.229 116.733 114.554 -0.084 0.000 2.759 366 T HA -0.171 4.173 4.350 -0.010 0.000 0.269 366 T C 1.623 176.267 174.700 -0.093 0.000 1.042 366 T CA 1.866 63.919 62.100 -0.080 0.000 1.140 366 T CB -0.182 68.652 68.868 -0.057 0.000 0.864 366 T HN 0.489 nan 8.240 nan 0.000 0.455 367 M N 1.482 121.022 119.600 -0.101 0.000 2.686 367 M HA 0.123 4.597 4.480 -0.010 0.000 0.246 367 M C 1.374 177.590 176.300 -0.139 0.000 1.096 367 M CA 0.976 56.212 55.300 -0.106 0.000 1.076 367 M CB -0.587 31.942 32.600 -0.119 0.000 1.504 367 M HN 0.128 nan 8.290 nan 0.000 0.524 368 T N -1.995 112.453 114.554 -0.177 0.000 3.182 368 T HA 0.446 4.789 4.350 -0.010 0.000 0.277 368 T C 0.226 174.687 174.700 -0.397 0.000 1.013 368 T CA -0.529 61.418 62.100 -0.255 0.000 0.900 368 T CB -0.272 68.457 68.868 -0.232 0.000 1.098 368 T HN 0.376 nan 8.240 nan 0.000 0.543 369 I N 2.382 122.782 120.570 -0.284 0.000 2.395 369 I HA 0.283 4.446 4.170 -0.010 0.000 0.289 369 I C 1.428 177.380 176.117 -0.275 0.000 1.023 369 I CA -0.817 60.329 61.300 -0.257 0.000 1.350 369 I CB 0.921 38.842 38.000 -0.133 0.000 1.409 369 I HN 0.233 nan 8.210 nan 0.000 0.507 370 H N 3.448 122.518 119.070 -0.000 0.000 2.418 370 H HA 0.034 4.583 4.556 -0.011 0.000 0.300 370 H C 0.729 175.994 175.328 -0.104 0.000 1.041 370 H CA 0.203 56.249 56.048 -0.003 0.000 1.364 370 H CB -0.088 29.706 29.762 0.053 0.000 1.439 370 H HN 0.560 nan 8.280 nan 0.000 0.540 371 N N 0.520 119.204 118.700 -0.027 0.000 2.292 371 N HA -0.034 4.700 4.740 -0.010 0.000 0.258 371 N C 1.245 176.683 175.510 -0.120 0.000 1.261 371 N CA 1.650 54.630 53.050 -0.116 0.000 0.845 371 N CB 0.239 38.667 38.487 -0.100 0.000 1.064 371 N HN 0.557 nan 8.380 nan 0.000 0.471 372 G N 2.328 111.029 108.800 -0.166 0.000 2.225 372 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.254 372 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.254 372 G C 0.151 174.886 174.900 -0.276 0.000 0.988 372 G CA 0.360 45.347 45.100 -0.188 0.000 0.625 372 G HN 0.535 nan 8.290 nan 0.000 0.527 373 M N 0.224 119.712 119.600 -0.186 0.000 2.228 373 M HA 0.620 5.094 4.480 -0.010 0.000 0.326 373 M C 0.678 176.958 176.300 -0.033 0.000 1.122 373 M CA -0.478 54.742 55.300 -0.133 0.000 1.161 373 M CB -0.060 32.597 32.600 0.096 0.000 1.437 373 M HN 0.007 nan 8.290 nan 0.000 0.465 374 F N 0.182 120.318 119.950 0.309 0.000 2.375 374 F HA 0.429 4.949 4.527 -0.011 0.000 0.317 374 F C 0.076 176.166 175.800 0.484 0.000 1.124 374 F CA -0.618 57.628 58.000 0.411 0.000 1.050 374 F CB 0.343 39.520 39.000 0.295 0.000 1.314 374 F HN 0.318 nan 8.300 nan 0.000 0.511 375 F N 0.338 120.599 119.950 0.519 0.000 2.399 375 F HA 0.561 5.082 4.527 -0.010 0.000 0.334 375 F C -0.137 175.824 175.800 0.267 0.000 1.097 375 F CA -0.085 57.934 58.000 0.031 0.000 1.076 375 F CB 0.886 39.749 39.000 -0.228 0.000 1.162 375 F HN 0.269 nan 8.300 nan 0.000 0.495 376 S N 1.927 117.478 115.700 -0.248 0.000 2.570 376 S HA 0.699 5.163 4.470 -0.010 0.000 0.286 376 S C -0.734 173.825 174.600 -0.069 0.000 1.099 376 S CA -0.735 57.533 58.200 0.113 0.000 0.913 376 S CB 1.957 65.281 63.200 0.207 0.000 1.085 376 S HN 0.782 nan 8.310 nan 0.000 0.480 377 T N -0.828 113.846 114.554 0.199 0.000 2.901 377 T HA 0.460 4.804 4.350 -0.010 0.000 0.293 377 T C 0.564 175.349 174.700 0.142 0.000 1.084 377 T CA -0.824 61.346 62.100 0.117 0.000 1.008 377 T CB 0.509 69.501 68.868 0.206 0.000 1.170 377 T HN 0.659 nan 8.240 nan 0.000 0.509 378 Y N 0.625 121.011 120.300 0.142 0.000 2.651 378 Y HA 0.078 4.623 4.550 -0.008 0.000 0.296 378 Y C 1.042 176.996 175.900 0.090 0.000 1.150 378 Y CA 1.075 59.239 58.100 0.106 0.000 1.348 378 Y CB -0.655 37.865 38.460 0.100 0.000 0.983 378 Y HN 0.677 nan 8.280 nan 0.000 0.555 379 D N -0.452 119.862 120.400 -0.143 0.000 2.479 379 D HA 0.182 4.816 4.640 -0.010 0.000 0.218 379 D C -0.216 176.052 176.300 -0.054 0.000 1.177 379 D CA -0.252 53.697 54.000 -0.085 0.000 0.830 379 D CB 0.055 40.727 40.800 -0.214 0.000 1.014 379 D HN 0.226 nan 8.370 nan 0.000 0.503 380 R N 1.098 121.593 120.500 -0.007 0.000 2.810 380 R HA 0.217 4.551 4.340 -0.010 0.000 0.280 380 R C -1.961 174.340 176.300 0.002 0.000 1.517 380 R CA -0.402 55.638 56.100 -0.101 0.000 1.063 380 R CB 0.500 30.636 30.300 -0.273 0.000 1.275 380 R HN -0.176 nan 8.270 nan 0.000 0.464 381 D N 1.911 122.299 120.400 -0.020 0.000 2.325 381 D HA 0.248 4.882 4.640 -0.010 0.000 0.251 381 D C -0.446 175.879 176.300 0.043 0.000 1.196 381 D CA 0.181 54.202 54.000 0.034 0.000 0.866 381 D CB 0.811 41.612 40.800 0.001 0.000 1.101 381 D HN 0.465 nan 8.370 nan 0.000 0.476 382 N N 2.826 121.610 118.700 0.141 0.000 2.301 382 N HA 0.059 4.792 4.740 -0.010 0.000 0.247 382 N C -1.022 174.678 175.510 0.316 0.000 1.347 382 N CA -0.367 52.803 53.050 0.199 0.000 0.844 382 N CB 0.449 39.078 38.487 0.237 0.000 1.332 382 N HN 0.525 nan 8.380 nan 0.000 0.494 383 D N -1.211 119.351 120.400 0.271 0.000 2.358 383 D HA 0.272 4.906 4.640 -0.010 0.000 0.244 383 D C 1.297 177.771 176.300 0.289 0.000 1.163 383 D CA -0.437 53.752 54.000 0.314 0.000 0.945 383 D CB 0.583 41.583 40.800 0.333 0.000 1.152 383 D HN -0.015 nan 8.370 nan 0.000 0.451 384 G N -0.506 108.459 108.800 0.275 0.000 3.424 384 G HA2 0.091 4.044 3.960 -0.010 0.000 0.263 384 G HA3 0.091 4.044 3.960 -0.010 0.000 0.263 384 G C -1.065 173.997 174.900 0.271 0.000 1.310 384 G CA -0.667 44.566 45.100 0.221 0.000 1.089 384 G HN 0.414 nan 8.290 nan 0.000 0.534 385 W N 1.391 122.732 121.300 0.068 0.000 2.362 385 W HA 0.592 5.245 4.660 -0.011 0.000 0.316 385 W C -1.042 175.497 176.519 0.033 0.000 1.024 385 W CA -2.257 55.111 57.345 0.039 0.000 1.270 385 W CB 0.560 30.035 29.460 0.026 0.000 1.273 385 W HN -0.170 nan 8.180 nan 0.000 0.424 386 L N 7.073 128.478 121.223 0.302 0.000 2.283 386 L HA 0.403 4.736 4.340 -0.010 0.000 0.287 386 L C 0.656 177.486 176.870 -0.067 0.000 1.073 386 L CA 0.171 55.056 54.840 0.075 0.000 0.822 386 L CB 0.784 42.904 42.059 0.101 0.000 1.186 386 L HN 0.395 nan 8.230 nan 0.000 0.436 387 T N 0.259 114.666 114.554 -0.245 0.000 2.787 387 T HA 0.390 4.734 4.350 -0.010 0.000 0.297 387 T C 0.430 175.004 174.700 -0.211 0.000 1.221 387 T CA -0.280 61.637 62.100 -0.305 0.000 1.006 387 T CB 1.961 70.410 68.868 -0.699 0.000 1.328 387 T HN 0.436 nan 8.240 nan 0.000 0.509 388 S N 0.232 115.829 115.700 -0.172 0.000 2.575 388 S HA 0.218 4.682 4.470 -0.010 0.000 0.230 388 S C 0.101 174.623 174.600 -0.130 0.000 1.062 388 S CA -0.227 57.901 58.200 -0.120 0.000 0.913 388 S CB 0.175 63.331 63.200 -0.073 0.000 0.837 388 S HN 0.778 nan 8.310 nan 0.000 0.487 389 D N 3.967 124.272 120.400 -0.158 0.000 2.342 389 D HA 0.122 4.756 4.640 -0.010 0.000 0.260 389 D C -1.487 174.708 176.300 -0.177 0.000 1.278 389 D CA -1.916 52.000 54.000 -0.141 0.000 0.910 389 D CB 1.124 41.847 40.800 -0.128 0.000 1.079 389 D HN 0.090 nan 8.370 nan 0.000 0.496 390 P HA -0.160 nan 4.420 nan 0.000 0.224 390 P C 0.764 177.996 177.300 -0.112 0.000 1.142 390 P CA 0.828 63.863 63.100 -0.109 0.000 0.778 390 P CB 0.327 31.988 31.700 -0.064 0.000 0.764 391 R N -0.105 120.322 120.500 -0.122 0.000 2.223 391 R HA 0.129 4.463 4.340 -0.010 0.000 0.198 391 R C 1.139 177.333 176.300 -0.177 0.000 0.984 391 R CA 0.230 56.258 56.100 -0.120 0.000 1.018 391 R CB 0.065 30.317 30.300 -0.078 0.000 0.945 391 R HN 0.194 nan 8.270 nan 0.000 0.479 392 K N 2.174 122.408 120.400 -0.275 0.000 2.751 392 K HA 0.101 4.415 4.320 -0.010 0.000 0.252 392 K C -0.442 175.669 176.600 -0.815 0.000 1.277 392 K CA 0.204 56.184 56.287 -0.511 0.000 1.226 392 K CB 0.341 32.431 32.500 -0.683 0.000 1.658 392 K HN 0.115 nan 8.250 nan 0.000 0.303 393 Q N -0.295 119.333 119.800 -0.287 0.000 2.353 393 Q HA 0.176 4.510 4.340 -0.010 0.000 0.268 393 Q C 0.505 176.580 176.000 0.125 0.000 1.045 393 Q CA -0.717 55.027 55.803 -0.098 0.000 0.811 393 Q CB 1.860 30.563 28.738 -0.058 0.000 1.305 393 Q HN 0.379 nan 8.270 nan 0.000 0.447 394 c N 0.431 119.164 118.600 0.223 0.000 2.413 394 c HA -0.163 4.401 4.570 -0.010 0.000 0.276 394 c C 2.692 176.560 174.090 -0.371 0.000 1.248 394 c CA 1.588 57.879 56.329 -0.063 0.000 1.742 394 c CB -0.451 41.958 42.510 -0.168 0.000 2.017 394 c HN 0.955 nan 8.230 nan 0.000 0.481 395 S N -0.233 115.395 115.700 -0.121 0.000 2.406 395 S HA -0.099 4.364 4.470 -0.010 0.000 0.228 395 S C 1.888 176.565 174.600 0.129 0.000 1.020 395 S CA 1.210 59.458 58.200 0.080 0.000 0.965 395 S CB -0.189 63.161 63.200 0.251 0.000 0.798 395 S HN 0.651 nan 8.310 nan 0.000 0.488 396 K N 0.416 120.869 120.400 0.089 0.000 2.103 396 K HA 0.023 4.337 4.320 -0.010 0.000 0.204 396 K C 2.144 178.752 176.600 0.012 0.000 1.052 396 K CA 1.222 57.546 56.287 0.061 0.000 0.945 396 K CB -0.033 32.460 32.500 -0.012 0.000 0.722 396 K HN 0.511 nan 8.250 nan 0.000 0.443 397 E N 0.676 120.863 120.200 -0.023 0.000 2.060 397 E HA -0.087 4.257 4.350 -0.010 0.000 0.189 397 E C 0.834 177.555 176.600 0.201 0.000 0.974 397 E CA 0.745 57.166 56.400 0.036 0.000 0.808 397 E CB 0.129 29.855 29.700 0.043 0.000 0.768 397 E HN 0.246 nan 8.360 nan 0.000 0.453 398 D N 0.471 120.922 120.400 0.084 0.000 2.325 398 D HA 0.071 4.705 4.640 -0.010 0.000 0.225 398 D C 0.301 176.695 176.300 0.156 0.000 1.096 398 D CA 0.225 54.298 54.000 0.120 0.000 0.844 398 D CB 0.211 41.044 40.800 0.055 0.000 0.925 398 D HN 0.147 nan 8.370 nan 0.000 0.513 399 G N 0.974 109.879 108.800 0.175 0.000 2.137 399 G HA2 0.054 4.008 3.960 -0.010 0.000 0.241 399 G HA3 0.054 4.008 3.960 -0.010 0.000 0.241 399 G C 0.493 175.531 174.900 0.229 0.000 0.689 399 G CA 0.525 45.742 45.100 0.195 0.000 1.099 399 G HN 0.592 nan 8.290 nan 0.000 0.332 400 G N -0.335 108.640 108.800 0.292 0.000 2.377 400 G HA2 0.683 4.637 3.960 -0.010 0.000 0.297 400 G HA3 0.683 4.637 3.960 -0.010 0.000 0.297 400 G C -0.102 174.864 174.900 0.111 0.000 1.547 400 G CA 0.041 45.300 45.100 0.264 0.000 0.833 400 G HN 1.535 nan 8.290 nan 0.000 0.583 401 G N -0.366 108.280 108.800 -0.257 0.000 2.320 401 G HA2 0.571 4.525 3.960 -0.010 0.000 0.300 401 G HA3 0.571 4.525 3.960 -0.010 0.000 0.300 401 G C -0.557 173.619 174.900 -1.207 0.000 1.126 401 G CA -0.385 44.042 45.100 -1.123 0.000 0.896 401 G HN 0.771 nan 8.290 nan 0.000 0.436 402 W N 3.269 123.393 121.300 -1.961 0.000 2.989 402 W HA 0.323 4.977 4.660 -0.010 0.000 0.344 402 W C -1.246 174.369 176.519 -1.507 0.000 1.233 402 W CA -1.328 54.924 57.345 -1.821 0.000 1.187 402 W CB 1.296 29.799 29.460 -1.595 0.000 1.443 402 W HN 0.409 nan 8.180 nan 0.000 0.573 403 W N 4.341 124.742 121.300 -1.497 0.000 1.664 403 W HA 0.146 4.801 4.660 -0.009 0.000 0.428 403 W C -0.771 175.548 176.519 -0.333 0.000 0.726 403 W CA -0.346 56.562 57.345 -0.729 0.000 1.774 403 W CB -0.984 28.091 29.460 -0.642 0.000 1.801 403 W HN 0.055 nan 8.180 nan 0.000 0.243 404 Y N 1.721 122.116 120.300 0.158 0.000 2.411 404 Y HA -0.062 4.481 4.550 -0.010 0.000 0.333 404 Y C 1.383 177.457 175.900 0.290 0.000 1.186 404 Y CA 0.717 59.034 58.100 0.363 0.000 1.381 404 Y CB 0.389 39.015 38.460 0.277 0.000 1.273 404 Y HN 0.209 nan 8.280 nan 0.000 0.546 405 N N 1.841 120.810 118.700 0.448 0.000 2.395 405 N HA 0.135 4.869 4.740 -0.010 0.000 0.237 405 N C -0.277 175.344 175.510 0.185 0.000 1.063 405 N CA 0.418 53.600 53.050 0.221 0.000 1.187 405 N CB 0.395 38.913 38.487 0.052 0.000 1.551 405 N HN 0.682 nan 8.380 nan 0.000 0.621 406 R N 0.250 120.779 120.500 0.047 0.000 2.672 406 R HA 0.310 4.643 4.340 -0.010 0.000 0.228 406 R C -0.753 175.382 176.300 -0.276 0.000 1.501 406 R CA -0.226 55.803 56.100 -0.119 0.000 1.514 406 R CB -0.613 29.600 30.300 -0.146 0.000 1.489 406 R HN 0.376 nan 8.270 nan 0.000 0.747 407 c N 0.320 118.784 118.600 -0.227 0.000 2.478 407 c HA 0.382 4.946 4.570 -0.010 0.000 0.397 407 c C 0.362 174.634 174.090 0.304 0.000 1.360 407 c CA 0.188 56.516 56.329 -0.003 0.000 2.191 407 c CB 0.198 42.654 42.510 -0.089 0.000 2.654 407 c HN 0.808 nan 8.230 nan 0.000 0.548 408 H N -2.424 116.734 119.070 0.147 0.000 2.950 408 H HA 0.493 5.043 4.556 -0.011 0.000 0.307 408 H C -0.378 174.995 175.328 0.075 0.000 1.403 408 H CA 0.228 56.456 56.048 0.299 0.000 1.145 408 H CB 1.101 31.230 29.762 0.611 0.000 1.844 408 H HN -0.087 nan 8.280 nan 0.000 0.515 409 A N 0.433 123.457 122.820 0.340 0.000 2.226 409 A HA 0.688 5.002 4.320 -0.010 0.000 0.207 409 A C 0.489 178.135 177.584 0.104 0.000 1.293 409 A CA 0.637 52.713 52.037 0.065 0.000 0.968 409 A CB 0.325 19.253 19.000 -0.120 0.000 1.044 409 A HN 1.033 nan 8.150 nan 0.000 0.493 410 A N -0.134 122.872 122.820 0.309 0.000 2.449 410 A HA 0.682 4.996 4.320 -0.010 0.000 0.302 410 A C -0.933 176.443 177.584 -0.346 0.000 1.048 410 A CA -0.488 51.480 52.037 -0.116 0.000 0.708 410 A CB 0.927 19.645 19.000 -0.471 0.000 1.274 410 A HN 0.126 nan 8.150 nan 0.000 0.410 411 N N 1.627 120.016 118.700 -0.520 0.000 2.673 411 N HA 0.347 5.080 4.740 -0.010 0.000 0.265 411 N C -2.558 172.577 175.510 -0.625 0.000 1.709 411 N CA -1.369 51.170 53.050 -0.851 0.000 0.792 411 N CB 1.177 39.143 38.487 -0.869 0.000 1.286 411 N HN 0.190 nan 8.380 nan 0.000 0.506 412 P HA -0.006 nan 4.420 nan 0.000 0.223 412 P C 0.040 177.107 177.300 -0.389 0.000 1.144 412 P CA 1.008 63.855 63.100 -0.422 0.000 0.783 412 P CB 0.249 31.735 31.700 -0.357 0.000 0.771 413 N N -1.124 117.293 118.700 -0.471 0.000 2.273 413 N HA 0.148 4.881 4.740 -0.010 0.000 0.231 413 N C 0.940 176.360 175.510 -0.149 0.000 1.134 413 N CA 0.053 52.943 53.050 -0.267 0.000 0.856 413 N CB -0.017 38.473 38.487 0.004 0.000 1.068 413 N HN 0.040 nan 8.380 nan 0.000 0.510 414 G N -0.075 108.613 108.800 -0.187 0.000 2.516 414 G HA2 0.170 4.124 3.960 -0.010 0.000 0.276 414 G HA3 0.170 4.124 3.960 -0.010 0.000 0.276 414 G C 0.186 175.067 174.900 -0.032 0.000 1.390 414 G CA -0.486 44.572 45.100 -0.071 0.000 1.050 414 G HN 0.095 nan 8.290 nan 0.000 0.519 415 R N -0.738 119.735 120.500 -0.046 0.000 2.340 415 R HA 0.082 4.416 4.340 -0.010 0.000 0.300 415 R C -1.175 175.028 176.300 -0.161 0.000 1.069 415 R CA -0.400 55.620 56.100 -0.133 0.000 0.984 415 R CB 1.039 31.145 30.300 -0.322 0.000 1.003 415 R HN 0.509 nan 8.270 nan 0.000 0.459 416 Y N 3.577 123.775 120.300 -0.169 0.000 2.616 416 Y HA 0.061 4.604 4.550 -0.012 0.000 0.350 416 Y C -0.604 175.268 175.900 -0.048 0.000 1.119 416 Y CA -0.147 57.924 58.100 -0.047 0.000 1.467 416 Y CB -0.180 38.313 38.460 0.056 0.000 1.287 416 Y HN 0.408 nan 8.280 nan 0.000 0.504 417 Y N 4.500 124.691 120.300 -0.182 0.000 2.436 417 Y HA -0.029 4.514 4.550 -0.011 0.000 0.336 417 Y C 0.329 176.101 175.900 -0.213 0.000 1.049 417 Y CA -0.345 57.646 58.100 -0.181 0.000 1.294 417 Y CB 0.365 38.607 38.460 -0.363 0.000 1.179 417 Y HN 0.573 nan 8.280 nan 0.000 0.520 418 W N 4.448 125.691 121.300 -0.094 0.000 2.266 418 W HA 0.348 5.002 4.660 -0.009 0.000 0.317 418 W C 0.687 176.713 176.519 -0.822 0.000 1.310 418 W CA 0.918 58.059 57.345 -0.339 0.000 1.207 418 W CB 0.970 30.385 29.460 -0.075 0.000 1.199 418 W HN 0.849 nan 8.180 nan 0.000 0.544 419 G N 2.752 110.213 108.800 -2.230 0.000 2.279 419 G HA2 -0.151 3.803 3.960 -0.010 0.000 0.223 419 G HA3 -0.151 3.803 3.960 -0.010 0.000 0.223 419 G C 0.827 174.662 174.900 -1.775 0.000 1.015 419 G CA 0.615 44.727 45.100 -1.646 0.000 0.621 419 G HN 1.733 nan 8.290 nan 0.000 0.506 420 G N -0.271 107.628 108.800 -1.501 0.000 4.244 420 G HA2 -0.144 3.810 3.960 -0.010 0.000 0.222 420 G HA3 -0.144 3.810 3.960 -0.010 0.000 0.222 420 G C 0.313 174.796 174.900 -0.696 0.000 1.665 420 G CA 0.683 45.124 45.100 -1.098 0.000 1.315 420 G HN 1.330 nan 8.290 nan 0.000 0.637 421 Q N 1.335 120.866 119.800 -0.447 0.000 2.395 421 Q HA 0.503 4.837 4.340 -0.010 0.000 0.271 421 Q C -0.109 175.864 176.000 -0.045 0.000 1.026 421 Q CA 0.920 56.642 55.803 -0.136 0.000 0.900 421 Q CB 0.960 29.652 28.738 -0.077 0.000 1.266 421 Q HN 1.108 nan 8.270 nan 0.000 0.430 422 Y N -2.669 117.494 120.300 -0.229 0.000 2.689 422 Y HA 0.675 5.218 4.550 -0.011 0.000 0.333 422 Y C -0.939 174.835 175.900 -0.210 0.000 1.208 422 Y CA -1.176 56.725 58.100 -0.331 0.000 1.055 422 Y CB 0.922 38.881 38.460 -0.835 0.000 1.304 422 Y HN 0.615 nan 8.280 nan 0.000 0.455 423 T N -2.136 112.220 114.554 -0.329 0.000 2.883 423 T HA 0.256 4.600 4.350 -0.010 0.000 0.296 423 T C 0.396 174.761 174.700 -0.559 0.000 1.117 423 T CA -0.429 61.272 62.100 -0.665 0.000 1.006 423 T CB 1.128 69.652 68.868 -0.574 0.000 1.191 423 T HN 1.317 nan 8.240 nan 0.000 0.508 424 W N 1.907 122.708 121.300 -0.831 0.000 2.331 424 W HA -0.145 4.510 4.660 -0.008 0.000 0.291 424 W C 0.529 177.002 176.519 -0.077 0.000 1.214 424 W CA 1.936 59.086 57.345 -0.324 0.000 1.228 424 W CB -1.169 28.097 29.460 -0.323 0.000 1.135 424 W HN 0.808 nan 8.180 nan 0.000 0.537 425 D N 0.068 119.688 120.400 -1.299 0.000 2.349 425 D HA -0.058 4.576 4.640 -0.010 0.000 0.224 425 D C 1.806 177.844 176.300 -0.437 0.000 1.029 425 D CA 0.470 53.831 54.000 -1.066 0.000 0.879 425 D CB -0.580 39.335 40.800 -1.475 0.000 0.906 425 D HN 0.286 nan 8.370 nan 0.000 0.528 426 M N 0.197 119.651 119.600 -0.244 0.000 2.730 426 M HA 0.224 4.698 4.480 -0.010 0.000 0.258 426 M C 1.034 177.422 176.300 0.147 0.000 1.279 426 M CA -0.027 55.257 55.300 -0.026 0.000 1.183 426 M CB 0.500 33.119 32.600 0.032 0.000 1.291 426 M HN -0.054 nan 8.290 nan 0.000 0.518 427 A N 1.529 124.496 122.820 0.244 0.000 2.520 427 A HA -0.021 4.293 4.320 -0.010 0.000 0.245 427 A C 1.177 178.879 177.584 0.197 0.000 1.072 427 A CA 0.225 52.487 52.037 0.374 0.000 0.761 427 A CB 0.114 19.439 19.000 0.541 0.000 1.004 427 A HN 0.467 nan 8.150 nan 0.000 0.499 428 K N 1.005 121.471 120.400 0.110 0.000 2.103 428 K HA -0.186 4.127 4.320 -0.010 0.000 0.207 428 K C 0.495 176.979 176.600 -0.193 0.000 1.048 428 K CA 1.933 58.158 56.287 -0.103 0.000 0.930 428 K CB -0.118 32.241 32.500 -0.235 0.000 0.716 428 K HN 0.860 nan 8.250 nan 0.000 0.444 429 H N -1.742 117.438 119.070 0.183 0.000 2.581 429 H HA 0.201 4.752 4.556 -0.009 0.000 0.275 429 H C 0.902 176.373 175.328 0.238 0.000 1.126 429 H CA 0.471 56.627 56.048 0.180 0.000 1.097 429 H CB 1.170 31.025 29.762 0.155 0.000 1.626 429 H HN 0.533 nan 8.280 nan 0.000 0.565 430 G N 1.546 110.571 108.800 0.376 0.000 2.228 430 G HA2 -0.378 3.576 3.960 -0.010 0.000 0.270 430 G HA3 -0.378 3.576 3.960 -0.010 0.000 0.270 430 G C 1.018 176.235 174.900 0.528 0.000 0.976 430 G CA 1.116 46.492 45.100 0.459 0.000 0.636 430 G HN 0.576 nan 8.290 nan 0.000 0.542 431 T N -1.088 113.737 114.554 0.451 0.000 2.771 431 T HA 0.474 4.818 4.350 -0.010 0.000 0.290 431 T C 0.476 175.408 174.700 0.387 0.000 1.005 431 T CA 0.390 62.709 62.100 0.366 0.000 0.944 431 T CB 1.216 70.231 68.868 0.245 0.000 1.147 431 T HN 0.424 nan 8.240 nan 0.000 0.534 432 D N 0.194 120.634 120.400 0.066 0.000 3.110 432 D HA 0.153 4.787 4.640 -0.010 0.000 0.254 432 D C -0.513 175.931 176.300 0.240 0.000 1.283 432 D CA -0.651 53.256 54.000 -0.154 0.000 0.944 432 D CB -0.911 39.421 40.800 -0.780 0.000 1.066 432 D HN 0.661 nan 8.370 nan 0.000 0.496 433 D N -0.341 120.269 120.400 0.350 0.000 2.362 433 D HA 0.458 5.092 4.640 -0.010 0.000 0.242 433 D C 0.829 177.287 176.300 0.264 0.000 1.132 433 D CA -0.230 53.929 54.000 0.265 0.000 0.907 433 D CB 1.069 42.020 40.800 0.251 0.000 1.195 433 D HN 0.390 nan 8.370 nan 0.000 0.429 434 G N -0.740 108.125 108.800 0.109 0.000 2.348 434 G HA2 0.141 4.095 3.960 -0.010 0.000 0.606 434 G HA3 0.141 4.095 3.960 -0.010 0.000 0.606 434 G C -0.681 174.229 174.900 0.017 0.000 1.466 434 G CA -0.634 44.499 45.100 0.055 0.000 0.950 434 G HN 0.707 nan 8.290 nan 0.000 0.657 435 V N 1.187 121.103 119.914 0.003 0.000 2.165 435 V HA 0.176 4.289 4.120 -0.010 0.000 0.233 435 V C 1.164 177.327 176.094 0.116 0.000 1.424 435 V CA 0.083 62.386 62.300 0.004 0.000 1.454 435 V CB -0.648 31.177 31.823 0.004 0.000 1.497 435 V HN 0.630 nan 8.190 nan 0.000 0.494 436 V N 2.424 122.402 119.914 0.107 0.000 2.743 436 V HA 0.407 4.521 4.120 -0.010 0.000 0.301 436 V C 0.084 176.359 176.094 0.301 0.000 1.057 436 V CA -0.515 61.917 62.300 0.221 0.000 1.006 436 V CB 2.108 34.046 31.823 0.192 0.000 1.024 436 V HN 0.897 nan 8.190 nan 0.000 0.473 437 W N 5.258 126.663 121.300 0.175 0.000 1.267 437 W HA 0.250 4.903 4.660 -0.011 0.000 0.314 437 W C 0.569 177.216 176.519 0.212 0.000 0.896 437 W CA -0.624 56.836 57.345 0.192 0.000 1.521 437 W CB 0.851 30.438 29.460 0.211 0.000 1.654 437 W HN 0.660 nan 8.180 nan 0.000 0.454 438 M N 0.915 120.576 119.600 0.102 0.000 2.221 438 M HA -0.402 4.072 4.480 -0.010 0.000 0.247 438 M C 1.503 177.873 176.300 0.117 0.000 1.077 438 M CA 2.337 57.673 55.300 0.060 0.000 1.064 438 M CB -0.690 31.886 32.600 -0.041 0.000 1.325 438 M HN 0.168 nan 8.290 nan 0.000 0.405 439 N N -1.506 117.240 118.700 0.077 0.000 2.651 439 N HA -0.172 4.562 4.740 -0.010 0.000 0.193 439 N C 0.937 176.714 175.510 0.445 0.000 1.149 439 N CA 0.984 54.156 53.050 0.203 0.000 0.933 439 N CB 0.075 38.651 38.487 0.148 0.000 0.974 439 N HN 0.543 nan 8.380 nan 0.000 0.448 440 W N 0.466 121.923 121.300 0.261 0.000 4.705 440 W HA 0.241 4.895 4.660 -0.010 0.000 0.194 440 W C 0.926 177.483 176.519 0.062 0.000 0.966 440 W CA 0.404 57.857 57.345 0.180 0.000 2.145 440 W CB 0.030 29.619 29.460 0.216 0.000 0.852 440 W HN -0.372 nan 8.180 nan 0.000 0.946 441 K N 1.196 121.566 120.400 -0.051 0.000 2.372 441 K HA 0.423 4.737 4.320 -0.010 0.000 0.200 441 K C 0.669 177.232 176.600 -0.061 0.000 1.022 441 K CA 0.776 56.836 56.287 -0.379 0.000 1.125 441 K CB 0.471 32.559 32.500 -0.687 0.000 0.855 441 K HN 0.348 nan 8.250 nan 0.000 0.524 442 G N 0.985 109.817 108.800 0.053 0.000 2.615 442 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.218 442 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.218 442 G C 0.465 175.381 174.900 0.028 0.000 1.339 442 G CA 0.071 45.197 45.100 0.044 0.000 0.884 442 G HN 0.090 nan 8.290 nan 0.000 0.559 443 S N -1.238 114.394 115.700 -0.114 0.000 2.524 443 S HA 0.164 4.627 4.470 -0.010 0.000 0.216 443 S C 0.843 175.023 174.600 -0.699 0.000 0.987 443 S CA 1.259 59.227 58.200 -0.387 0.000 0.909 443 S CB -0.102 62.744 63.200 -0.591 0.000 0.781 443 S HN 0.543 nan 8.310 nan 0.000 0.521 444 W N 1.077 122.328 121.300 -0.081 0.000 2.159 444 W HA 0.455 5.109 4.660 -0.011 0.000 0.375 444 W C -0.714 175.718 176.519 -0.146 0.000 0.794 444 W CA -0.861 56.207 57.345 -0.462 0.000 2.716 444 W CB 0.171 29.338 29.460 -0.490 0.000 1.583 444 W HN 0.180 nan 8.180 nan 0.000 0.702 445 Y N 0.954 121.405 120.300 0.251 0.000 2.331 445 Y HA 0.477 5.022 4.550 -0.009 0.000 0.326 445 Y C -0.353 175.763 175.900 0.361 0.000 1.020 445 Y CA -1.153 57.124 58.100 0.295 0.000 1.136 445 Y CB 1.479 40.006 38.460 0.112 0.000 1.157 445 Y HN -0.222 nan 8.280 nan 0.000 0.444 446 S N 7.387 123.141 115.700 0.090 0.000 2.438 446 S HA 0.475 4.939 4.470 -0.010 0.000 0.293 446 S C -0.030 174.625 174.600 0.090 0.000 1.141 446 S CA -0.826 57.418 58.200 0.073 0.000 1.080 446 S CB 0.015 63.194 63.200 -0.037 0.000 0.978 446 S HN 0.649 nan 8.310 nan 0.000 0.479 447 M N 3.738 123.447 119.600 0.182 0.000 2.228 447 M HA 0.143 4.616 4.480 -0.010 0.000 0.303 447 M C 1.568 177.720 176.300 -0.247 0.000 1.099 447 M CA 0.486 55.864 55.300 0.130 0.000 1.171 447 M CB -0.118 32.564 32.600 0.137 0.000 1.412 447 M HN 0.785 nan 8.290 nan 0.000 0.447 448 R N 0.503 120.662 120.500 -0.568 0.000 2.175 448 R HA 0.132 4.466 4.340 -0.010 0.000 0.202 448 R C -0.095 176.008 176.300 -0.328 0.000 1.018 448 R CA 0.815 56.290 56.100 -1.043 0.000 1.029 448 R CB 0.701 29.981 30.300 -1.700 0.000 0.959 448 R HN 0.545 nan 8.270 nan 0.000 0.480 449 K N 0.641 120.910 120.400 -0.218 0.000 2.427 449 K HA 0.340 4.654 4.320 -0.010 0.000 0.252 449 K C -1.568 174.977 176.600 -0.093 0.000 0.931 449 K CA -0.836 55.379 56.287 -0.120 0.000 0.793 449 K CB 2.279 34.687 32.500 -0.154 0.000 1.211 449 K HN -0.103 nan 8.250 nan 0.000 0.426 450 M N 1.567 121.117 119.600 -0.084 0.000 2.365 450 M HA 0.328 4.801 4.480 -0.010 0.000 0.287 450 M C -1.888 174.344 176.300 -0.112 0.000 1.154 450 M CA -0.097 55.142 55.300 -0.101 0.000 0.941 450 M CB 2.177 34.738 32.600 -0.064 0.000 1.704 450 M HN 0.636 nan 8.290 nan 0.000 0.479 451 S N 4.229 119.850 115.700 -0.131 0.000 2.565 451 S HA 0.899 5.362 4.470 -0.010 0.000 0.269 451 S C -1.373 173.163 174.600 -0.108 0.000 1.153 451 S CA -1.012 57.115 58.200 -0.120 0.000 0.835 451 S CB 1.587 64.700 63.200 -0.146 0.000 1.122 451 S HN 0.814 nan 8.310 nan 0.000 0.462 452 M N 2.151 121.707 119.600 -0.074 0.000 2.263 452 M HA 0.510 4.983 4.480 -0.010 0.000 0.295 452 M C -1.237 175.039 176.300 -0.041 0.000 1.028 452 M CA -0.436 54.836 55.300 -0.048 0.000 0.921 452 M CB 2.495 35.131 32.600 0.059 0.000 1.601 452 M HN 0.835 nan 8.290 nan 0.000 0.440 453 K N 4.241 124.622 120.400 -0.032 0.000 2.468 453 K HA 0.817 5.130 4.320 -0.010 0.000 0.252 453 K C -1.186 175.617 176.600 0.338 0.000 0.932 453 K CA -0.842 55.520 56.287 0.126 0.000 0.794 453 K CB 2.424 34.981 32.500 0.096 0.000 1.241 453 K HN 0.819 nan 8.250 nan 0.000 0.428 454 I N -1.273 119.529 120.570 0.387 0.000 2.863 454 I HA 0.689 4.853 4.170 -0.010 0.000 0.311 454 I C -0.795 175.452 176.117 0.216 0.000 1.026 454 I CA -1.092 60.438 61.300 0.383 0.000 1.077 454 I CB 2.165 40.345 38.000 0.300 0.000 1.262 454 I HN 0.853 nan 8.210 nan 0.000 0.461 455 R N 3.300 123.806 120.500 0.010 0.000 2.644 455 R HA 0.414 4.748 4.340 -0.010 0.000 0.257 455 R C -3.069 173.094 176.300 -0.227 0.000 1.082 455 R CA -1.300 54.630 56.100 -0.283 0.000 0.927 455 R CB 2.341 32.103 30.300 -0.897 0.000 1.258 455 R HN 0.409 nan 8.270 nan 0.000 0.459 456 P HA -0.051 nan 4.420 nan 0.000 0.261 456 P C -0.288 176.679 177.300 -0.555 0.000 1.173 456 P CA 0.219 63.052 63.100 -0.445 0.000 0.760 456 P CB 0.161 31.637 31.700 -0.373 0.000 0.783 457 F N 5.836 125.341 119.950 -0.742 0.000 1.983 457 F HA 0.053 4.574 4.527 -0.010 0.000 0.298 457 F C 0.654 176.221 175.800 -0.387 0.000 1.323 457 F CA 1.335 59.059 58.000 -0.460 0.000 1.169 457 F CB -0.540 38.298 39.000 -0.271 0.000 0.950 457 F HN 0.256 nan 8.300 nan 0.000 0.507 458 F N 0.000 119.838 119.950 -0.187 0.000 2.286 458 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 458 F CA 0.000 57.840 58.000 -0.267 0.000 1.383 458 F CB 0.000 38.899 39.000 -0.169 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574