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 1n86_1_E 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 0.000 176.965 176.870 0.158 0.000 1.165 151 L CA 0.000 54.905 54.840 0.108 0.000 0.813 151 L CB 0.000 42.138 42.059 0.131 0.000 0.961 152 Y N -1.409 118.889 120.300 -0.002 0.000 2.527 152 Y HA 0.489 5.039 4.550 -0.000 0.000 0.247 152 Y C 0.825 176.724 175.900 -0.002 0.000 1.138 152 Y CA -0.623 57.476 58.100 -0.002 0.000 1.228 152 Y CB 0.045 38.504 38.460 -0.002 0.000 1.252 152 Y HN -0.111 nan 8.280 nan 0.000 0.531 153 I N 2.856 123.129 120.570 -0.495 0.000 2.848 153 I HA 0.000 4.170 4.170 -0.000 0.000 0.274 153 I C -0.095 175.901 176.117 -0.202 0.000 1.049 153 I CA 0.639 61.666 61.300 -0.455 0.000 2.038 153 I CB -1.010 36.791 38.000 -0.332 0.000 1.403 153 I HN 0.420 nan 8.210 nan 0.000 0.847 154 D N 0.711 121.033 120.400 -0.131 0.000 2.469 154 D HA -0.003 4.637 4.640 -0.000 0.000 0.213 154 D C 1.531 177.810 176.300 -0.035 0.000 1.135 154 D CA 0.221 54.187 54.000 -0.056 0.000 0.834 154 D CB 0.658 41.447 40.800 -0.018 0.000 1.009 154 D HN 0.584 nan 8.370 nan 0.000 0.507 155 E N 0.681 120.857 120.200 -0.040 0.000 2.474 155 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 155 E C 1.523 178.109 176.600 -0.024 0.000 1.039 155 E CA 0.454 56.848 56.400 -0.010 0.000 0.881 155 E CB -0.009 29.706 29.700 0.026 0.000 0.970 155 E HN 0.029 nan 8.360 nan 0.000 0.486 156 T N -0.350 114.173 114.554 -0.050 0.000 2.851 156 T HA -0.103 4.247 4.350 -0.000 0.000 0.262 156 T C 2.119 176.800 174.700 -0.032 0.000 1.043 156 T CA 1.090 63.163 62.100 -0.046 0.000 1.140 156 T CB -0.751 68.077 68.868 -0.066 0.000 0.872 156 T HN 0.192 nan 8.240 nan 0.000 0.446 157 V N 0.159 120.054 119.914 -0.032 0.000 3.330 157 V HA 0.061 4.181 4.120 -0.000 0.000 0.273 157 V C 1.477 177.561 176.094 -0.016 0.000 1.179 157 V CA 1.579 63.866 62.300 -0.023 0.000 1.174 157 V CB -1.635 30.175 31.823 -0.022 0.000 0.794 157 V HN 0.529 nan 8.190 nan 0.000 0.527 158 N N -0.579 118.113 118.700 -0.014 0.000 2.606 158 N HA 0.072 4.811 4.740 -0.000 0.000 0.208 158 N C 1.748 177.254 175.510 -0.007 0.000 1.046 158 N CA 0.789 53.834 53.050 -0.008 0.000 0.891 158 N CB 0.566 39.051 38.487 -0.003 0.000 1.344 158 N HN 0.404 nan 8.380 nan 0.000 0.437 159 S N -0.460 115.235 115.700 -0.007 0.000 2.830 159 S HA 0.198 4.668 4.470 -0.000 0.000 0.249 159 S C 1.243 175.838 174.600 -0.008 0.000 1.084 159 S CA 0.045 58.242 58.200 -0.005 0.000 0.852 159 S CB -0.086 63.114 63.200 -0.000 0.000 0.802 159 S HN 0.097 nan 8.310 nan 0.000 0.481 160 N N 1.866 120.558 118.700 -0.012 0.000 2.106 160 N HA 0.154 4.894 4.740 -0.000 0.000 0.188 160 N C 1.568 177.068 175.510 -0.016 0.000 1.029 160 N CA 1.756 54.797 53.050 -0.015 0.000 0.848 160 N CB -0.180 38.293 38.487 -0.023 0.000 1.007 160 N HN 0.426 nan 8.380 nan 0.000 0.423 161 I N 0.164 120.723 120.570 -0.018 0.000 2.480 161 I HA -0.044 4.126 4.170 -0.000 0.000 0.251 161 I C -1.096 175.013 176.117 -0.013 0.000 1.124 161 I CA 0.488 61.778 61.300 -0.017 0.000 1.444 161 I CB -0.783 37.206 38.000 -0.019 0.000 1.098 161 I HN -0.009 nan 8.210 nan 0.000 0.428 162 P HA -0.090 nan 4.420 nan 0.000 0.242 162 P C 0.952 178.247 177.300 -0.009 0.000 1.198 162 P CA 1.235 64.329 63.100 -0.010 0.000 0.756 162 P CB -0.155 31.539 31.700 -0.009 0.000 0.911 163 T N -7.103 107.445 114.554 -0.010 0.000 3.075 163 T HA 0.100 4.450 4.350 -0.000 0.000 0.251 163 T C 1.411 176.105 174.700 -0.010 0.000 0.979 163 T CA -0.068 62.027 62.100 -0.009 0.000 1.033 163 T CB -0.682 68.181 68.868 -0.008 0.000 1.104 163 T HN -0.146 nan 8.240 nan 0.000 0.473 164 N N 1.474 120.168 118.700 -0.012 0.000 2.567 164 N HA 0.135 4.875 4.740 -0.000 0.000 0.195 164 N C 0.832 176.335 175.510 -0.012 0.000 1.242 164 N CA 0.243 53.285 53.050 -0.012 0.000 0.884 164 N CB 0.327 38.806 38.487 -0.014 0.000 1.007 164 N HN 0.309 nan 8.380 nan 0.000 0.450 165 L N -0.299 120.917 121.223 -0.011 0.000 2.758 165 L HA 0.215 4.555 4.340 -0.000 0.000 0.234 165 L C 1.760 178.624 176.870 -0.010 0.000 1.049 165 L CA 0.528 55.362 54.840 -0.011 0.000 0.908 165 L CB -0.140 41.913 42.059 -0.011 0.000 1.362 165 L HN -0.098 nan 8.230 nan 0.000 0.499 166 R N -0.378 120.116 120.500 -0.010 0.000 2.139 166 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 166 R C 1.978 178.272 176.300 -0.010 0.000 1.145 166 R CA 1.452 57.547 56.100 -0.010 0.000 0.976 166 R CB -0.257 30.038 30.300 -0.009 0.000 0.866 166 R HN 0.214 nan 8.270 nan 0.000 0.449 167 V N 1.571 121.478 119.914 -0.011 0.000 2.220 167 V HA -0.306 3.814 4.120 -0.000 0.000 0.242 167 V C 2.417 178.503 176.094 -0.012 0.000 1.041 167 V CA 1.780 64.072 62.300 -0.012 0.000 0.990 167 V CB -0.668 31.148 31.823 -0.012 0.000 0.634 167 V HN 0.265 nan 8.190 nan 0.000 0.452 168 L N -0.400 120.815 121.223 -0.012 0.000 2.149 168 L HA -0.336 4.004 4.340 -0.000 0.000 0.223 168 L C 2.618 179.480 176.870 -0.012 0.000 1.089 168 L CA 2.433 57.265 54.840 -0.012 0.000 0.800 168 L CB -1.540 40.512 42.059 -0.011 0.000 0.897 168 L HN 0.440 nan 8.230 nan 0.000 0.443 169 R N 0.155 120.648 120.500 -0.011 0.000 2.064 169 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 169 R C 2.385 178.677 176.300 -0.012 0.000 1.144 169 R CA 1.660 57.753 56.100 -0.011 0.000 0.932 169 R CB -0.745 29.549 30.300 -0.010 0.000 0.833 169 R HN 0.519 nan 8.270 nan 0.000 0.429 170 S N -0.057 115.636 115.700 -0.012 0.000 2.520 170 S HA -0.143 4.327 4.470 -0.000 0.000 0.249 170 S C 1.641 176.233 174.600 -0.014 0.000 0.983 170 S CA 1.086 59.279 58.200 -0.013 0.000 0.958 170 S CB -0.370 62.822 63.200 -0.013 0.000 0.750 170 S HN 0.270 nan 8.310 nan 0.000 0.527 171 I N -0.261 120.300 120.570 -0.015 0.000 3.744 171 I HA 0.196 4.366 4.170 -0.000 0.000 0.240 171 I C 1.928 178.035 176.117 -0.016 0.000 1.096 171 I CA -0.012 61.278 61.300 -0.017 0.000 1.558 171 I CB -0.140 37.849 38.000 -0.017 0.000 1.531 171 I HN 0.158 nan 8.210 nan 0.000 0.459 172 L N 1.762 122.976 121.223 -0.015 0.000 2.456 172 L HA -0.225 4.115 4.340 -0.000 0.000 0.225 172 L C 2.353 179.215 176.870 -0.014 0.000 1.142 172 L CA 1.410 56.241 54.840 -0.014 0.000 0.796 172 L CB -0.628 41.423 42.059 -0.013 0.000 0.920 172 L HN 0.502 nan 8.230 nan 0.000 0.446 173 E N -0.474 119.718 120.200 -0.014 0.000 2.166 173 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 173 E C 1.843 178.434 176.600 -0.014 0.000 0.967 173 E CA 0.556 56.948 56.400 -0.013 0.000 0.840 173 E CB -0.317 29.376 29.700 -0.012 0.000 0.795 173 E HN 0.456 nan 8.360 nan 0.000 0.470 174 N N 1.916 120.606 118.700 -0.015 0.000 2.092 174 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 174 N C 2.191 177.690 175.510 -0.018 0.000 1.040 174 N CA 1.365 54.405 53.050 -0.017 0.000 0.845 174 N CB -0.153 38.323 38.487 -0.018 0.000 1.017 174 N HN 0.227 nan 8.380 nan 0.000 0.426 175 L N 1.021 122.233 121.223 -0.019 0.000 1.971 175 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 175 L C 2.870 179.730 176.870 -0.017 0.000 1.072 175 L CA 1.846 56.674 54.840 -0.019 0.000 0.758 175 L CB -0.952 41.095 42.059 -0.020 0.000 0.889 175 L HN 0.268 nan 8.230 nan 0.000 0.433 176 R N 0.363 120.853 120.500 -0.016 0.000 2.174 176 R HA -0.224 4.116 4.340 -0.000 0.000 0.253 176 R C 2.195 178.486 176.300 -0.014 0.000 1.165 176 R CA 2.300 58.391 56.100 -0.014 0.000 0.984 176 R CB -0.910 29.382 30.300 -0.013 0.000 0.873 176 R HN 0.314 nan 8.270 nan 0.000 0.456 177 S N -0.599 115.092 115.700 -0.015 0.000 2.387 177 S HA 0.042 4.511 4.470 -0.000 0.000 0.221 177 S C 1.562 176.152 174.600 -0.016 0.000 1.041 177 S CA 0.662 58.853 58.200 -0.015 0.000 0.959 177 S CB -0.203 62.988 63.200 -0.014 0.000 0.843 177 S HN 0.502 nan 8.310 nan 0.000 0.488 178 K N 0.636 121.026 120.400 -0.017 0.000 2.589 178 K HA 0.172 4.492 4.320 -0.000 0.000 0.192 178 K C 1.254 177.842 176.600 -0.019 0.000 1.029 178 K CA 0.383 56.659 56.287 -0.019 0.000 1.031 178 K CB -0.086 32.401 32.500 -0.021 0.000 0.821 178 K HN 0.451 nan 8.250 nan 0.000 0.502 179 I N -0.222 120.337 120.570 -0.017 0.000 3.172 179 I HA -0.127 4.042 4.170 -0.000 0.000 0.278 179 I C 2.178 178.285 176.117 -0.016 0.000 1.174 179 I CA 0.181 61.471 61.300 -0.017 0.000 1.445 179 I CB 0.101 38.092 38.000 -0.016 0.000 1.175 179 I HN 0.190 nan 8.210 nan 0.000 0.447 180 Q N 2.260 122.051 119.800 -0.015 0.000 2.135 180 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 180 Q C 1.917 177.907 176.000 -0.016 0.000 0.981 180 Q CA 2.066 57.860 55.803 -0.015 0.000 0.856 180 Q CB -0.227 28.502 28.738 -0.015 0.000 0.902 180 Q HN 0.177 nan 8.270 nan 0.000 0.425 181 K N 0.129 120.519 120.400 -0.016 0.000 2.044 181 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 181 K C 1.855 178.446 176.600 -0.016 0.000 1.049 181 K CA 1.959 58.236 56.287 -0.017 0.000 0.927 181 K CB -0.625 31.865 32.500 -0.017 0.000 0.713 181 K HN 0.387 nan 8.250 nan 0.000 0.443 182 L N 0.391 121.605 121.223 -0.015 0.000 1.948 182 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 182 L C 2.395 179.258 176.870 -0.012 0.000 1.074 182 L CA 2.031 56.863 54.840 -0.013 0.000 0.753 182 L CB -0.915 41.136 42.059 -0.013 0.000 0.888 182 L HN 0.316 nan 8.230 nan 0.000 0.432 183 E N -0.163 120.030 120.200 -0.013 0.000 2.208 183 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 183 E C 2.286 178.876 176.600 -0.017 0.000 1.014 183 E CA 1.683 58.075 56.400 -0.014 0.000 0.819 183 E CB -0.173 29.519 29.700 -0.014 0.000 0.735 183 E HN 0.354 nan 8.360 nan 0.000 0.469 184 S N 0.273 115.962 115.700 -0.019 0.000 2.345 184 S HA -0.155 4.315 4.470 -0.000 0.000 0.219 184 S C 1.532 176.117 174.600 -0.025 0.000 1.031 184 S CA 1.192 59.377 58.200 -0.024 0.000 0.984 184 S CB -0.158 63.028 63.200 -0.023 0.000 0.874 184 S HN 0.161 nan 8.310 nan 0.000 0.451 185 D N 0.992 121.383 120.400 -0.015 0.000 2.126 185 D HA -0.112 4.528 4.640 -0.000 0.000 0.190 185 D C 2.137 178.435 176.300 -0.002 0.000 1.001 185 D CA 1.436 55.434 54.000 -0.004 0.000 0.841 185 D CB -0.865 39.937 40.800 0.003 0.000 0.949 185 D HN 0.275 nan 8.370 nan 0.000 0.446 186 V N 1.556 121.469 119.914 -0.002 0.000 2.220 186 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 186 V C 2.584 178.670 176.094 -0.013 0.000 1.049 186 V CA 2.379 64.680 62.300 0.001 0.000 1.003 186 V CB -0.981 30.843 31.823 0.001 0.000 0.634 186 V HN 0.311 nan 8.190 nan 0.000 0.444 187 S N 0.525 116.211 115.700 -0.024 0.000 2.484 187 S HA -0.172 4.298 4.470 -0.000 0.000 0.250 187 S C 1.727 176.287 174.600 -0.067 0.000 0.995 187 S CA 1.502 59.680 58.200 -0.037 0.000 0.967 187 S CB -0.465 62.714 63.200 -0.036 0.000 0.752 187 S HN 0.633 nan 8.310 nan 0.000 0.517 188 A N 1.255 124.026 122.820 -0.081 0.000 1.881 188 A HA 0.164 4.484 4.320 -0.000 0.000 0.210 188 A C 2.236 179.715 177.584 -0.175 0.000 1.239 188 A CA 1.001 52.934 52.037 -0.174 0.000 0.629 188 A CB -0.993 17.912 19.000 -0.159 0.000 0.906 188 A HN 0.488 nan 8.150 nan 0.000 0.460 189 Q N -0.230 119.568 119.800 -0.002 0.000 2.152 189 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 189 Q C 1.938 177.996 176.000 0.097 0.000 0.985 189 Q CA 2.355 58.248 55.803 0.149 0.000 0.863 189 Q CB -0.516 28.299 28.738 0.128 0.000 0.904 189 Q HN 0.627 nan 8.270 nan 0.000 0.422 190 M N -0.431 119.186 119.600 0.027 0.000 2.159 190 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 190 M C 1.797 178.101 176.300 0.008 0.000 1.063 190 M CA 2.000 57.312 55.300 0.020 0.000 1.110 190 M CB -0.083 32.517 32.600 0.001 0.000 1.374 190 M HN 0.263 nan 8.290 nan 0.000 0.411 191 E N -0.181 119.988 120.200 -0.052 0.000 2.051 191 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 191 E C 1.508 178.092 176.600 -0.028 0.000 0.991 191 E CA 1.995 58.340 56.400 -0.091 0.000 0.799 191 E CB -0.570 29.005 29.700 -0.208 0.000 0.748 191 E HN 0.570 nan 8.360 nan 0.000 0.449 192 Y N 0.372 120.673 120.300 0.003 0.000 2.097 192 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 192 Y C 2.658 178.562 175.900 0.006 0.000 1.152 192 Y CA 1.176 59.279 58.100 0.005 0.000 1.136 192 Y CB -1.029 37.434 38.460 0.005 0.000 0.975 192 Y HN 0.206 nan 8.280 nan 0.000 0.498 193 C N 0.089 119.501 119.300 0.185 0.000 2.402 193 C HA -0.185 4.275 4.460 -0.000 0.000 0.301 193 C C 2.532 177.564 174.990 0.069 0.000 1.455 193 C CA 0.411 59.491 59.018 0.103 0.000 1.787 193 C CB -1.551 26.236 27.740 0.078 0.000 1.726 193 C HN 0.426 nan 8.230 nan 0.000 0.565 194 R N 0.712 121.251 120.500 0.065 0.000 2.303 194 R HA -0.093 4.247 4.340 -0.000 0.000 0.225 194 R C 0.616 176.941 176.300 0.042 0.000 1.114 194 R CA 1.264 57.390 56.100 0.043 0.000 1.007 194 R CB -0.226 30.094 30.300 0.034 0.000 0.861 194 R HN 0.724 nan 8.270 nan 0.000 0.471 195 T N -0.761 113.826 114.554 0.054 0.000 2.879 195 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 195 T C -2.406 172.316 174.700 0.038 0.000 0.993 195 T CA -1.835 60.290 62.100 0.042 0.000 0.975 195 T CB 2.649 71.543 68.868 0.045 0.000 0.981 195 T HN -0.124 nan 8.240 nan 0.000 0.439 196 P HA 0.400 nan 4.420 nan 0.000 0.278 196 P C 0.036 177.345 177.300 0.015 0.000 1.266 196 P CA -0.580 62.533 63.100 0.022 0.000 0.807 196 P CB 0.541 32.252 31.700 0.019 0.000 1.094 197 C N -0.502 118.804 119.300 0.011 0.000 2.536 197 C HA 0.723 5.183 4.460 -0.000 0.000 0.396 197 C C 0.732 175.726 174.990 0.007 0.000 1.279 197 C CA -0.335 58.686 59.018 0.005 0.000 2.148 197 C CB -0.321 27.421 27.740 0.004 0.000 2.584 197 C HN 0.696 nan 8.230 nan 0.000 0.579 198 T N 0.407 114.964 114.554 0.004 0.000 2.924 198 T HA 0.812 5.162 4.350 -0.000 0.000 0.291 198 T C -0.297 174.404 174.700 0.002 0.000 1.045 198 T CA -0.290 61.812 62.100 0.004 0.000 1.015 198 T CB 1.296 70.167 68.868 0.004 0.000 1.103 198 T HN 2.021 nan 8.240 nan 0.000 0.496 199 V N -1.972 117.944 119.914 0.002 0.000 3.181 199 V HA 0.942 5.062 4.120 -0.000 0.000 0.308 199 V C -0.956 175.138 176.094 0.000 0.000 1.214 199 V CA -1.008 61.292 62.300 0.001 0.000 1.053 199 V CB 1.927 33.752 31.823 0.003 0.000 1.069 199 V HN 1.048 nan 8.190 nan 0.000 0.441 200 S N 0.480 116.180 115.700 -0.001 0.000 2.571 200 S HA 0.367 4.837 4.470 -0.000 0.000 0.238 200 S C -0.667 173.935 174.600 0.003 0.000 1.153 200 S CA -0.381 57.820 58.200 0.001 0.000 1.141 200 S CB 0.786 63.987 63.200 0.002 0.000 1.133 200 S HN 0.954 nan 8.310 nan 0.000 0.464 201 c N 3.787 122.388 118.600 0.002 0.000 2.203 201 c HA 0.333 4.903 4.570 -0.000 0.000 0.413 201 c C 0.839 174.928 174.090 -0.002 0.000 1.054 201 c CA -1.517 54.815 56.329 0.005 0.000 1.496 201 c CB -1.920 40.589 42.510 -0.001 0.000 1.573 201 c HN 0.699 nan 8.230 nan 0.000 0.498 202 N N 1.938 120.643 118.700 0.010 0.000 2.356 202 N HA 0.089 4.829 4.740 -0.000 0.000 0.252 202 N C -0.082 175.407 175.510 -0.036 0.000 1.241 202 N CA 0.593 53.640 53.050 -0.006 0.000 0.861 202 N CB 0.826 39.318 38.487 0.007 0.000 1.075 202 N HN 0.572 nan 8.380 nan 0.000 0.461 203 I N 3.259 123.796 120.570 -0.054 0.000 2.395 203 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 203 I C -1.730 174.315 176.117 -0.121 0.000 1.023 203 I CA -1.699 59.547 61.300 -0.090 0.000 1.350 203 I CB 0.528 38.488 38.000 -0.067 0.000 1.409 203 I HN 0.209 nan 8.210 nan 0.000 0.507 204 P HA 0.098 nan 4.420 nan 0.000 0.276 204 P C 0.939 178.172 177.300 -0.112 0.000 1.230 204 P CA -0.383 62.588 63.100 -0.216 0.000 0.776 204 P CB 0.952 32.391 31.700 -0.435 0.000 0.888 205 V N 3.108 122.975 119.914 -0.078 0.000 2.231 205 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 205 V C 1.524 177.609 176.094 -0.014 0.000 1.058 205 V CA 1.605 63.880 62.300 -0.042 0.000 1.022 205 V CB -0.564 31.237 31.823 -0.037 0.000 0.640 205 V HN 0.476 nan 8.190 nan 0.000 0.445 206 V N 0.556 120.479 119.914 0.015 0.000 2.814 206 V HA 0.306 4.426 4.120 -0.000 0.000 0.307 206 V C 0.108 176.253 176.094 0.085 0.000 1.089 206 V CA 1.276 63.608 62.300 0.053 0.000 1.212 206 V CB 1.160 33.040 31.823 0.095 0.000 0.912 206 V HN 0.641 nan 8.190 nan 0.000 0.497 207 S N 3.582 119.305 115.700 0.039 0.000 2.552 207 S HA 0.847 5.316 4.470 -0.000 0.000 0.272 207 S C -0.428 174.158 174.600 -0.023 0.000 1.150 207 S CA 0.101 58.314 58.200 0.021 0.000 0.849 207 S CB 1.444 64.642 63.200 -0.004 0.000 1.113 207 S HN 1.539 nan 8.310 nan 0.000 0.458 208 G N 1.775 110.547 108.800 -0.047 0.000 3.003 208 G HA2 0.409 4.369 3.960 -0.000 0.000 0.243 208 G HA3 0.409 4.369 3.960 -0.000 0.000 0.243 208 G C -0.382 174.470 174.900 -0.081 0.000 1.176 208 G CA -0.519 44.543 45.100 -0.063 0.000 0.812 208 G HN 0.627 nan 8.290 nan 0.000 0.584 209 K N 0.026 120.379 120.400 -0.078 0.000 2.262 209 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 209 K C -0.225 176.324 176.600 -0.086 0.000 1.049 209 K CA 1.179 57.417 56.287 -0.081 0.000 0.979 209 K CB 0.271 32.736 32.500 -0.058 0.000 0.773 209 K HN 0.559 nan 8.250 nan 0.000 0.474 210 E N -2.594 117.560 120.200 -0.077 0.000 2.389 210 E HA 0.100 4.450 4.350 -0.000 0.000 0.281 210 E C 0.182 176.735 176.600 -0.077 0.000 1.111 210 E CA -0.681 55.685 56.400 -0.056 0.000 0.869 210 E CB -0.342 29.349 29.700 -0.015 0.000 1.259 210 E HN -0.118 nan 8.360 nan 0.000 0.434 211 c N 0.270 118.830 118.600 -0.067 0.000 2.397 211 c HA -0.279 4.291 4.570 -0.000 0.000 0.274 211 c C 2.223 176.211 174.090 -0.171 0.000 1.147 211 c CA 2.040 58.289 56.329 -0.133 0.000 1.847 211 c CB -1.078 41.401 42.510 -0.051 0.000 2.170 211 c HN 0.953 nan 8.230 nan 0.000 0.470 212 E N 1.313 121.429 120.200 -0.141 0.000 1.997 212 E HA -0.233 4.117 4.350 -0.000 0.000 0.201 212 E C 1.964 178.479 176.600 -0.142 0.000 1.011 212 E CA 2.072 58.375 56.400 -0.161 0.000 0.847 212 E CB -0.733 28.881 29.700 -0.142 0.000 0.787 212 E HN 0.622 nan 8.360 nan 0.000 0.472 213 E N -0.116 120.017 120.200 -0.113 0.000 2.200 213 E HA -0.287 4.063 4.350 -0.000 0.000 0.211 213 E C 2.158 178.692 176.600 -0.109 0.000 1.048 213 E CA 2.244 58.587 56.400 -0.096 0.000 0.851 213 E CB -0.392 29.260 29.700 -0.080 0.000 0.747 213 E HN 0.491 nan 8.360 nan 0.000 0.462 214 I N 0.531 121.017 120.570 -0.140 0.000 2.099 214 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 214 I C 2.704 178.708 176.117 -0.189 0.000 1.066 214 I CA 1.355 62.549 61.300 -0.176 0.000 1.324 214 I CB -0.355 37.471 38.000 -0.290 0.000 1.037 214 I HN 0.298 nan 8.210 nan 0.000 0.401 215 I N 0.613 121.052 120.570 -0.219 0.000 2.530 215 I HA -0.289 3.881 4.170 -0.000 0.000 0.257 215 I C 2.568 178.616 176.117 -0.115 0.000 1.179 215 I CA 1.366 62.562 61.300 -0.174 0.000 1.440 215 I CB -0.163 37.739 38.000 -0.163 0.000 1.087 215 I HN 0.163 nan 8.210 nan 0.000 0.440 216 R N 0.364 120.798 120.500 -0.110 0.000 2.153 216 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 216 R C 1.701 177.961 176.300 -0.066 0.000 1.072 216 R CA 0.710 56.761 56.100 -0.082 0.000 0.990 216 R CB 0.049 30.300 30.300 -0.082 0.000 0.889 216 R HN 0.267 nan 8.270 nan 0.000 0.452 217 K N -0.735 119.623 120.400 -0.070 0.000 2.458 217 K HA 0.098 4.417 4.320 -0.000 0.000 0.194 217 K C 0.544 177.120 176.600 -0.039 0.000 1.024 217 K CA 0.546 56.803 56.287 -0.050 0.000 1.108 217 K CB 0.997 33.470 32.500 -0.046 0.000 0.846 217 K HN 0.373 nan 8.250 nan 0.000 0.518 218 G N 0.562 109.335 108.800 -0.045 0.000 2.231 218 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 218 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 218 G C 0.375 175.265 174.900 -0.016 0.000 0.996 218 G CA -0.382 44.701 45.100 -0.028 0.000 0.645 218 G HN 0.403 nan 8.290 nan 0.000 0.498 219 G N 1.165 109.950 108.800 -0.026 0.000 2.389 219 G HA2 0.492 4.452 3.960 -0.000 0.000 0.287 219 G HA3 0.492 4.452 3.960 -0.000 0.000 0.287 219 G C 0.670 175.548 174.900 -0.036 0.000 1.126 219 G CA 0.630 45.743 45.100 0.021 0.000 1.073 219 G HN 0.786 nan 8.290 nan 0.000 0.429 220 E N 1.042 121.257 120.200 0.024 0.000 2.501 220 E HA 0.059 4.409 4.350 -0.000 0.000 0.201 220 E C 0.382 177.013 176.600 0.052 0.000 1.016 220 E CA -0.289 56.120 56.400 0.014 0.000 0.920 220 E CB 0.262 29.967 29.700 0.008 0.000 1.023 220 E HN 0.412 nan 8.360 nan 0.000 0.474 221 T N -1.059 113.562 114.554 0.111 0.000 2.888 221 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 221 T C 0.019 174.827 174.700 0.181 0.000 1.017 221 T CA -0.857 61.325 62.100 0.136 0.000 1.022 221 T CB 1.842 70.786 68.868 0.126 0.000 1.013 221 T HN -0.111 nan 8.240 nan 0.000 0.465 222 S N 2.745 118.537 115.700 0.153 0.000 2.422 222 S HA 0.418 4.888 4.470 -0.000 0.000 0.283 222 S C 0.182 174.799 174.600 0.029 0.000 1.163 222 S CA -0.639 57.632 58.200 0.118 0.000 1.054 222 S CB -0.286 63.050 63.200 0.227 0.000 0.967 222 S HN 0.899 nan 8.310 nan 0.000 0.499 223 E N 2.338 122.412 120.200 -0.211 0.000 2.090 223 E HA 0.382 4.732 4.350 -0.000 0.000 0.221 223 E C -1.146 175.146 176.600 -0.515 0.000 1.323 223 E CA -1.026 55.180 56.400 -0.322 0.000 0.934 223 E CB 0.568 30.280 29.700 0.020 0.000 1.828 223 E HN 0.347 nan 8.360 nan 0.000 0.519 224 M N 1.680 121.125 119.600 -0.258 0.000 2.113 224 M HA 0.394 4.874 4.480 -0.000 0.000 0.352 224 M C -1.852 174.304 176.300 -0.239 0.000 1.170 224 M CA -0.299 54.919 55.300 -0.136 0.000 1.053 224 M CB 0.088 32.673 32.600 -0.025 0.000 1.601 224 M HN 0.610 nan 8.290 nan 0.000 0.459 225 Y N 3.606 123.853 120.300 -0.089 0.000 2.650 225 Y HA 0.625 5.175 4.550 -0.000 0.000 0.331 225 Y C -0.601 175.265 175.900 -0.057 0.000 1.082 225 Y CA -0.991 57.066 58.100 -0.070 0.000 1.171 225 Y CB 1.179 39.592 38.460 -0.077 0.000 1.326 225 Y HN 0.572 nan 8.280 nan 0.000 0.513 226 L N 3.701 124.978 121.223 0.091 0.000 2.343 226 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 226 L C -0.707 176.129 176.870 -0.056 0.000 0.996 226 L CA -0.875 53.961 54.840 -0.007 0.000 0.831 226 L CB 0.266 42.306 42.059 -0.031 0.000 1.232 226 L HN 0.560 nan 8.230 nan 0.000 0.413 227 I N 1.428 121.893 120.570 -0.174 0.000 3.100 227 I HA 0.697 4.866 4.170 -0.000 0.000 0.312 227 I C -0.722 175.150 176.117 -0.408 0.000 1.063 227 I CA -0.799 60.349 61.300 -0.253 0.000 1.031 227 I CB 2.006 39.858 38.000 -0.247 0.000 1.243 227 I HN 0.768 nan 8.210 nan 0.000 0.483 228 Q N 2.660 122.274 119.800 -0.310 0.000 3.660 228 Q HA 0.311 4.651 4.340 -0.000 0.000 0.194 228 Q C -2.488 173.415 176.000 -0.161 0.000 0.872 228 Q CA -1.361 54.284 55.803 -0.263 0.000 0.756 228 Q CB 1.637 30.282 28.738 -0.155 0.000 1.443 228 Q HN 0.528 nan 8.270 nan 0.000 0.460 229 P HA -0.141 nan 4.420 nan 0.000 0.213 229 P C 0.044 177.326 177.300 -0.030 0.000 1.170 229 P CA 1.144 64.210 63.100 -0.056 0.000 0.898 229 P CB 0.260 31.964 31.700 0.006 0.000 0.787 230 D N -1.211 119.185 120.400 -0.007 0.000 2.256 230 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 230 D C 1.152 177.449 176.300 -0.004 0.000 1.062 230 D CA -0.499 53.502 54.000 0.002 0.000 0.832 230 D CB 1.264 42.078 40.800 0.023 0.000 1.135 230 D HN -0.226 nan 8.370 nan 0.000 0.484 231 S N 1.955 117.649 115.700 -0.010 0.000 2.469 231 S HA -0.122 4.347 4.470 -0.000 0.000 0.238 231 S C 1.528 176.129 174.600 0.001 0.000 0.998 231 S CA 1.246 59.439 58.200 -0.010 0.000 0.957 231 S CB -0.063 63.130 63.200 -0.012 0.000 0.764 231 S HN 0.473 nan 8.310 nan 0.000 0.514 232 S N -0.010 115.695 115.700 0.009 0.000 2.474 232 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 232 S C 0.399 175.013 174.600 0.024 0.000 0.997 232 S CA 0.504 58.713 58.200 0.016 0.000 0.949 232 S CB 0.109 63.320 63.200 0.019 0.000 0.766 232 S HN 0.442 nan 8.310 nan 0.000 0.517 233 V N 2.190 122.123 119.914 0.031 0.000 2.823 233 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 233 V C -0.867 175.248 176.094 0.036 0.000 1.072 233 V CA -1.470 60.859 62.300 0.048 0.000 0.937 233 V CB 1.967 33.843 31.823 0.088 0.000 1.013 233 V HN 0.346 nan 8.190 nan 0.000 0.430 234 K N 5.568 125.994 120.400 0.043 0.000 2.270 234 K HA 0.539 4.859 4.320 -0.000 0.000 0.276 234 K C -2.657 173.954 176.600 0.018 0.000 1.023 234 K CA -1.342 54.959 56.287 0.022 0.000 0.955 234 K CB 0.405 32.920 32.500 0.024 0.000 0.975 234 K HN 0.428 nan 8.250 nan 0.000 0.471 235 P HA -0.104 nan 4.420 nan 0.000 0.263 235 P C -1.376 175.886 177.300 -0.063 0.000 1.175 235 P CA 0.357 63.368 63.100 -0.148 0.000 0.761 235 P CB -0.034 31.595 31.700 -0.119 0.000 0.794 236 Y N 0.042 120.331 120.300 -0.019 0.000 2.562 236 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 236 Y C 0.223 176.104 175.900 -0.031 0.000 1.025 236 Y CA -1.778 56.303 58.100 -0.031 0.000 1.082 236 Y CB 1.189 39.625 38.460 -0.040 0.000 1.264 236 Y HN 0.150 nan 8.280 nan 0.000 0.478 237 R N 1.214 121.824 120.500 0.184 0.000 2.490 237 R HA 0.733 5.073 4.340 -0.000 0.000 0.278 237 R C -1.230 175.157 176.300 0.145 0.000 1.069 237 R CA -0.927 55.230 56.100 0.094 0.000 1.080 237 R CB 1.719 32.028 30.300 0.015 0.000 1.030 237 R HN 0.661 nan 8.270 nan 0.000 0.491 238 V N 2.157 122.142 119.914 0.118 0.000 3.204 238 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 238 V C -1.866 174.356 176.094 0.214 0.000 1.328 238 V CA -0.850 61.541 62.300 0.151 0.000 1.035 238 V CB 2.277 34.268 31.823 0.280 0.000 1.095 238 V HN 0.725 nan 8.190 nan 0.000 0.442 239 Y N 3.244 123.661 120.300 0.195 0.000 2.323 239 Y HA 0.625 5.174 4.550 -0.000 0.000 0.331 239 Y C -0.023 176.025 175.900 0.246 0.000 1.092 239 Y CA -0.066 58.180 58.100 0.242 0.000 1.150 239 Y CB 1.261 39.898 38.460 0.294 0.000 1.200 239 Y HN 0.739 nan 8.280 nan 0.000 0.472 240 c N 5.282 123.884 118.600 0.002 0.000 2.351 240 c HA 0.243 4.813 4.570 -0.000 0.000 0.326 240 c C -0.557 173.616 174.090 0.138 0.000 1.272 240 c CA -0.864 55.513 56.329 0.079 0.000 1.650 240 c CB 0.486 42.896 42.510 -0.166 0.000 2.257 240 c HN 0.758 nan 8.230 nan 0.000 0.505 241 D N 3.481 124.078 120.400 0.328 0.000 2.428 241 D HA 0.325 4.965 4.640 -0.000 0.000 0.221 241 D C 0.465 176.920 176.300 0.260 0.000 1.123 241 D CA -0.230 53.986 54.000 0.359 0.000 0.869 241 D CB 0.640 41.664 40.800 0.374 0.000 1.032 241 D HN 0.334 nan 8.370 nan 0.000 0.506 242 M N 2.471 122.162 119.600 0.153 0.000 2.475 242 M HA 0.219 4.699 4.480 -0.000 0.000 0.261 242 M C 0.385 176.748 176.300 0.105 0.000 1.177 242 M CA 0.080 55.429 55.300 0.081 0.000 0.979 242 M CB -0.637 31.962 32.600 -0.000 0.000 1.482 242 M HN 0.388 nan 8.290 nan 0.000 0.484 243 N N -0.315 118.476 118.700 0.152 0.000 2.672 243 N HA 0.058 4.798 4.740 -0.000 0.000 0.229 243 N C -0.008 175.584 175.510 0.137 0.000 1.043 243 N CA 0.117 53.240 53.050 0.122 0.000 0.932 243 N CB 0.543 39.094 38.487 0.107 0.000 1.500 243 N HN 0.087 nan 8.380 nan 0.000 0.445 244 T N 2.690 117.340 114.554 0.161 0.000 2.817 244 T HA 0.010 4.360 4.350 -0.000 0.000 0.295 244 T C -0.302 174.556 174.700 0.264 0.000 0.958 244 T CA 0.410 62.588 62.100 0.130 0.000 1.157 244 T CB 0.425 69.303 68.868 0.017 0.000 0.898 244 T HN 0.177 nan 8.240 nan 0.000 0.536 245 E N 3.310 123.632 120.200 0.204 0.000 2.252 245 E HA -0.254 4.096 4.350 -0.000 0.000 0.218 245 E C -0.010 176.776 176.600 0.309 0.000 1.253 245 E CA 0.183 56.754 56.400 0.285 0.000 0.705 245 E CB -1.569 28.376 29.700 0.409 0.000 1.172 245 E HN 0.890 nan 8.360 nan 0.000 0.369 246 N N -1.847 116.953 118.700 0.166 0.000 2.754 246 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 246 N C 0.811 176.328 175.510 0.012 0.000 1.093 246 N CA 1.597 54.691 53.050 0.073 0.000 0.699 246 N CB -1.735 36.771 38.487 0.032 0.000 1.016 246 N HN 0.828 nan 8.380 nan 0.000 0.552 247 G N -0.470 108.389 108.800 0.097 0.000 2.561 247 G HA2 0.111 4.071 3.960 -0.000 0.000 0.528 247 G HA3 0.111 4.071 3.960 -0.000 0.000 0.528 247 G C 1.077 175.818 174.900 -0.266 0.000 1.334 247 G CA 1.517 46.635 45.100 0.030 0.000 0.911 247 G HN 1.565 nan 8.290 nan 0.000 0.538 248 G N -3.029 105.647 108.800 -0.207 0.000 2.176 248 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 248 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 248 G C 0.456 175.188 174.900 -0.279 0.000 0.979 248 G CA 0.812 45.735 45.100 -0.294 0.000 0.641 248 G HN 1.258 nan 8.290 nan 0.000 0.530 249 W N 1.585 122.892 121.300 0.013 0.000 2.368 249 W HA 0.519 5.179 4.660 -0.000 0.000 0.316 249 W C 0.471 177.032 176.519 0.069 0.000 1.375 249 W CA -0.158 57.213 57.345 0.044 0.000 1.261 249 W CB 0.834 30.325 29.460 0.051 0.000 1.298 249 W HN 0.014 nan 8.180 nan 0.000 0.539 250 T N 3.826 118.603 114.554 0.372 0.000 2.738 250 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 250 T C 0.063 174.937 174.700 0.289 0.000 0.962 250 T CA -0.705 61.562 62.100 0.278 0.000 0.972 250 T CB 0.429 69.420 68.868 0.204 0.000 0.928 250 T HN 0.040 nan 8.240 nan 0.000 0.474 251 V N 5.071 125.166 119.914 0.302 0.000 2.572 251 V HA 0.107 4.226 4.120 -0.000 0.000 0.291 251 V C 0.799 176.959 176.094 0.109 0.000 1.039 251 V CA 0.032 62.445 62.300 0.188 0.000 1.055 251 V CB 0.568 32.510 31.823 0.198 0.000 0.969 251 V HN 0.771 nan 8.190 nan 0.000 0.482 252 I N 1.838 122.375 120.570 -0.054 0.000 3.445 252 I HA 0.199 4.368 4.170 -0.000 0.000 0.288 252 I C 0.711 176.593 176.117 -0.391 0.000 1.198 252 I CA 0.957 62.140 61.300 -0.195 0.000 1.417 252 I CB 0.136 38.049 38.000 -0.146 0.000 1.205 252 I HN 0.655 nan 8.210 nan 0.000 0.448 253 Q N 1.210 120.862 119.800 -0.246 0.000 2.309 253 Q HA 0.377 4.717 4.340 -0.000 0.000 0.273 253 Q C -1.846 174.056 176.000 -0.164 0.000 1.040 253 Q CA -0.439 55.317 55.803 -0.078 0.000 0.834 253 Q CB 2.435 31.437 28.738 0.441 0.000 1.345 253 Q HN 0.197 nan 8.270 nan 0.000 0.414 254 N N 2.088 120.678 118.700 -0.183 0.000 2.455 254 N HA 0.431 5.171 4.740 -0.000 0.000 0.285 254 N C -1.894 173.540 175.510 -0.127 0.000 1.080 254 N CA -0.359 52.580 53.050 -0.186 0.000 0.932 254 N CB 1.278 39.596 38.487 -0.282 0.000 1.610 254 N HN 0.436 nan 8.380 nan 0.000 0.493 255 R N 2.325 122.708 120.500 -0.195 0.000 2.513 255 R HA 0.344 4.684 4.340 -0.000 0.000 0.301 255 R C -0.218 175.902 176.300 -0.300 0.000 0.968 255 R CA -0.317 55.600 56.100 -0.305 0.000 0.872 255 R CB 1.510 31.590 30.300 -0.366 0.000 1.177 255 R HN 0.906 nan 8.270 nan 0.000 0.444 256 Q N -0.294 119.277 119.800 -0.381 0.000 1.982 256 Q HA 0.155 4.494 4.340 -0.000 0.000 0.208 256 Q C -0.789 175.005 176.000 -0.343 0.000 0.751 256 Q CA -0.187 55.433 55.803 -0.305 0.000 0.914 256 Q CB 0.914 29.527 28.738 -0.209 0.000 1.207 256 Q HN 0.541 nan 8.270 nan 0.000 0.433 257 D N -1.039 119.005 120.400 -0.593 0.000 2.851 257 D HA 0.286 4.926 4.640 -0.000 0.000 0.339 257 D C 0.393 176.263 176.300 -0.716 0.000 1.347 257 D CA -0.175 53.594 54.000 -0.385 0.000 0.888 257 D CB -0.032 40.737 40.800 -0.052 0.000 1.431 257 D HN -0.055 nan 8.370 nan 0.000 0.509 258 G N -0.934 107.862 108.800 -0.007 0.000 2.880 258 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.209 258 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.209 258 G C 1.198 176.126 174.900 0.048 0.000 1.157 258 G CA 0.752 45.907 45.100 0.091 0.000 0.779 258 G HN 0.677 nan 8.290 nan 0.000 0.539 259 S N -0.558 115.161 115.700 0.031 0.000 2.453 259 S HA -0.153 4.317 4.470 -0.000 0.000 0.250 259 S C 0.696 175.352 174.600 0.093 0.000 1.044 259 S CA 1.310 59.546 58.200 0.059 0.000 1.010 259 S CB -0.412 62.812 63.200 0.041 0.000 0.793 259 S HN 0.162 nan 8.310 nan 0.000 0.493 260 V N 1.482 121.479 119.914 0.139 0.000 2.686 260 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 260 V C -0.748 175.524 176.094 0.296 0.000 1.065 260 V CA -1.041 61.388 62.300 0.216 0.000 0.894 260 V CB 1.841 33.851 31.823 0.312 0.000 1.004 260 V HN 0.260 nan 8.190 nan 0.000 0.424 261 D N 2.116 122.601 120.400 0.140 0.000 2.383 261 D HA 0.237 4.877 4.640 -0.000 0.000 0.252 261 D C 0.098 176.442 176.300 0.073 0.000 1.166 261 D CA 0.321 54.388 54.000 0.111 0.000 0.879 261 D CB 0.855 41.647 40.800 -0.012 0.000 1.164 261 D HN 0.343 nan 8.370 nan 0.000 0.462 262 F N 1.398 121.348 119.950 -0.000 0.000 2.717 262 F HA 0.303 4.830 4.527 -0.000 0.000 0.297 262 F C 1.996 177.834 175.800 0.063 0.000 1.113 262 F CA -0.084 57.954 58.000 0.063 0.000 1.319 262 F CB 0.406 39.513 39.000 0.178 0.000 1.097 262 F HN 0.492 nan 8.300 nan 0.000 0.595 263 G N 2.009 110.945 108.800 0.227 0.000 2.916 263 G HA2 0.317 4.277 3.960 -0.000 0.000 0.280 263 G HA3 0.317 4.277 3.960 -0.000 0.000 0.280 263 G C 0.275 175.289 174.900 0.190 0.000 0.758 263 G CA -0.225 45.037 45.100 0.270 0.000 1.993 263 G HN 0.115 nan 8.290 nan 0.000 0.564 264 R N 0.324 120.834 120.500 0.017 0.000 2.923 264 R HA 0.487 4.827 4.340 -0.000 0.000 0.252 264 R C 0.194 176.332 176.300 -0.269 0.000 1.130 264 R CA -0.888 55.083 56.100 -0.215 0.000 1.043 264 R CB 1.737 31.633 30.300 -0.673 0.000 1.205 264 R HN 0.242 nan 8.270 nan 0.000 0.495 265 K N 0.276 120.483 120.400 -0.322 0.000 2.117 265 K HA 0.020 4.340 4.320 -0.000 0.000 0.240 265 K C 0.762 177.416 176.600 0.090 0.000 1.031 265 K CA -0.484 55.636 56.287 -0.278 0.000 0.909 265 K CB 0.518 32.913 32.500 -0.175 0.000 1.097 265 K HN 0.502 nan 8.250 nan 0.000 0.492 266 W N 1.921 123.221 121.300 0.001 0.000 2.315 266 W HA -0.301 4.359 4.660 -0.000 0.000 0.323 266 W C 1.459 178.074 176.519 0.160 0.000 1.233 266 W CA 2.514 59.937 57.345 0.130 0.000 1.267 266 W CB -0.399 29.123 29.460 0.103 0.000 1.160 266 W HN 0.816 nan 8.180 nan 0.000 0.474 267 D N -0.507 120.089 120.400 0.328 0.000 2.126 267 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 267 D C -0.652 175.697 176.300 0.082 0.000 1.001 267 D CA 2.606 56.729 54.000 0.204 0.000 0.841 267 D CB -1.286 39.622 40.800 0.181 0.000 0.949 267 D HN -0.005 nan 8.370 nan 0.000 0.446 268 P HA -0.179 nan 4.420 nan 0.000 0.215 268 P C 0.971 178.361 177.300 0.150 0.000 1.163 268 P CA 1.367 64.503 63.100 0.061 0.000 0.894 268 P CB -0.204 31.439 31.700 -0.094 0.000 0.791 269 Y N -0.025 120.304 120.300 0.048 0.000 2.256 269 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 269 Y C 2.483 178.262 175.900 -0.201 0.000 1.155 269 Y CA 1.542 59.613 58.100 -0.049 0.000 1.203 269 Y CB -0.594 37.700 38.460 -0.277 0.000 0.980 269 Y HN -0.064 nan 8.280 nan 0.000 0.530 270 K N -0.322 119.984 120.400 -0.157 0.000 2.155 270 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 270 K C 1.575 178.118 176.600 -0.094 0.000 1.052 270 K CA 1.275 57.436 56.287 -0.210 0.000 0.948 270 K CB 0.113 32.574 32.500 -0.065 0.000 0.728 270 K HN 0.230 nan 8.250 nan 0.000 0.448 271 Q N -0.088 119.697 119.800 -0.026 0.000 2.376 271 Q HA 0.160 4.500 4.340 -0.000 0.000 0.206 271 Q C 0.596 176.558 176.000 -0.064 0.000 0.921 271 Q CA 0.842 56.627 55.803 -0.029 0.000 0.911 271 Q CB 1.055 29.801 28.738 0.014 0.000 1.032 271 Q HN 0.480 nan 8.270 nan 0.000 0.510 272 G N 1.611 110.397 108.800 -0.025 0.000 2.663 272 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 272 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 272 G C -0.751 174.144 174.900 -0.009 0.000 1.246 272 G CA -0.418 44.622 45.100 -0.101 0.000 0.795 272 G HN 0.244 nan 8.290 nan 0.000 0.627 273 F N -1.602 118.316 119.950 -0.054 0.000 2.807 273 F HA 0.915 5.442 4.527 -0.000 0.000 0.316 273 F C 0.552 176.319 175.800 -0.055 0.000 1.162 273 F CA -0.056 57.880 58.000 -0.105 0.000 0.910 273 F CB 0.979 39.853 39.000 -0.211 0.000 1.314 273 F HN 2.571 nan 8.300 nan 0.000 0.454 274 G N 1.217 110.176 108.800 0.264 0.000 2.422 274 G HA2 0.080 4.040 3.960 -0.000 0.000 0.607 274 G HA3 0.080 4.040 3.960 -0.000 0.000 0.607 274 G C -2.211 172.760 174.900 0.117 0.000 1.270 274 G CA -0.968 44.262 45.100 0.216 0.000 0.992 274 G HN 0.949 nan 8.290 nan 0.000 0.499 275 N N 0.453 119.234 118.700 0.134 0.000 2.444 275 N HA 0.400 5.140 4.740 -0.000 0.000 0.262 275 N C 1.603 177.142 175.510 0.049 0.000 0.974 275 N CA -0.079 53.009 53.050 0.063 0.000 0.933 275 N CB 1.875 40.406 38.487 0.072 0.000 1.137 275 N HN 0.414 nan 8.380 nan 0.000 0.498 276 V N 1.271 121.091 119.914 -0.157 0.000 2.261 276 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 276 V C 1.034 177.154 176.094 0.043 0.000 1.047 276 V CA 1.694 63.776 62.300 -0.364 0.000 1.015 276 V CB -0.445 31.149 31.823 -0.381 0.000 0.642 276 V HN 0.793 nan 8.190 nan 0.000 0.446 277 A N -1.022 121.840 122.820 0.070 0.000 2.604 277 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 277 A C -0.358 177.273 177.584 0.078 0.000 1.067 277 A CA 0.223 52.350 52.037 0.149 0.000 0.683 277 A CB 1.678 20.835 19.000 0.262 0.000 1.281 277 A HN 0.288 nan 8.150 nan 0.000 0.407 278 T N -0.502 114.093 114.554 0.069 0.000 2.950 278 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 278 T C -0.189 174.513 174.700 0.003 0.000 1.035 278 T CA -0.653 61.463 62.100 0.028 0.000 1.028 278 T CB 0.767 69.646 68.868 0.018 0.000 1.109 278 T HN 0.562 nan 8.240 nan 0.000 0.514 279 N N 1.707 120.393 118.700 -0.024 0.000 2.483 279 N HA 0.269 5.009 4.740 -0.000 0.000 0.264 279 N C -0.194 175.258 175.510 -0.098 0.000 1.197 279 N CA 0.114 53.122 53.050 -0.070 0.000 0.927 279 N CB 0.510 38.964 38.487 -0.056 0.000 1.065 279 N HN 0.623 nan 8.380 nan 0.000 0.461 280 T N 1.909 116.348 114.554 -0.191 0.000 2.916 280 T HA -0.012 4.338 4.350 -0.000 0.000 0.303 280 T C -0.255 174.364 174.700 -0.135 0.000 1.025 280 T CA -0.442 61.547 62.100 -0.186 0.000 1.142 280 T CB 0.024 68.689 68.868 -0.339 0.000 0.947 280 T HN 0.484 nan 8.240 nan 0.000 0.544 281 D N 2.204 122.557 120.400 -0.078 0.000 2.661 281 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 281 D C 1.297 177.565 176.300 -0.053 0.000 1.196 281 D CA 0.844 54.814 54.000 -0.050 0.000 0.881 281 D CB -0.278 40.505 40.800 -0.028 0.000 1.141 281 D HN 0.833 nan 8.370 nan 0.000 0.530 282 G N 2.808 111.582 108.800 -0.043 0.000 5.045 282 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.229 282 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.229 282 G C 0.401 175.280 174.900 -0.035 0.000 1.440 282 G CA 0.370 45.453 45.100 -0.029 0.000 0.936 282 G HN 0.664 nan 8.290 nan 0.000 0.690 283 K N 1.809 122.170 120.400 -0.065 0.000 2.544 283 K HA 0.110 4.430 4.320 -0.000 0.000 0.274 283 K C 1.378 177.952 176.600 -0.043 0.000 0.962 283 K CA 0.930 57.182 56.287 -0.058 0.000 0.946 283 K CB -0.116 32.231 32.500 -0.256 0.000 0.905 283 K HN 0.898 nan 8.250 nan 0.000 0.521 284 N N -0.353 118.406 118.700 0.098 0.000 2.230 284 N HA 0.044 4.783 4.740 -0.000 0.000 0.202 284 N C -0.633 174.970 175.510 0.155 0.000 1.119 284 N CA -0.369 52.743 53.050 0.102 0.000 0.851 284 N CB 0.049 38.599 38.487 0.105 0.000 0.990 284 N HN 0.540 nan 8.380 nan 0.000 0.497 285 Y N -2.175 118.106 120.300 -0.032 0.000 2.524 285 Y HA 0.636 5.186 4.550 -0.000 0.000 0.344 285 Y C -0.649 175.234 175.900 -0.029 0.000 1.012 285 Y CA -1.790 56.279 58.100 -0.053 0.000 1.068 285 Y CB 0.833 39.241 38.460 -0.087 0.000 1.249 285 Y HN -0.178 nan 8.280 nan 0.000 0.468 286 c N 3.055 121.658 118.600 0.004 0.000 2.210 286 c HA 0.334 4.904 4.570 -0.000 0.000 0.377 286 c C 1.632 175.736 174.090 0.023 0.000 1.037 286 c CA 0.125 56.439 56.329 -0.025 0.000 1.405 286 c CB -0.985 41.544 42.510 0.031 0.000 1.802 286 c HN 1.166 nan 8.230 nan 0.000 0.495 287 G N 2.148 110.890 108.800 -0.097 0.000 2.880 287 G HA2 0.156 4.116 3.960 -0.000 0.000 0.209 287 G HA3 0.156 4.116 3.960 -0.000 0.000 0.209 287 G C 0.420 175.457 174.900 0.228 0.000 1.157 287 G CA 0.192 45.319 45.100 0.046 0.000 0.779 287 G HN 0.642 nan 8.290 nan 0.000 0.539 288 L N 2.204 123.534 121.223 0.177 0.000 2.295 288 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 288 L C -1.990 175.003 176.870 0.204 0.000 1.035 288 L CA -2.244 52.698 54.840 0.169 0.000 0.806 288 L CB 2.340 44.426 42.059 0.046 0.000 1.214 288 L HN -0.076 nan 8.230 nan 0.000 0.426 289 P HA 0.261 nan 4.420 nan 0.000 0.276 289 P C -0.546 176.718 177.300 -0.060 0.000 1.252 289 P CA -0.197 62.732 63.100 -0.285 0.000 0.802 289 P CB 1.750 32.858 31.700 -0.987 0.000 1.035 290 G N 0.060 108.899 108.800 0.065 0.000 3.042 290 G HA2 0.362 4.322 3.960 -0.000 0.000 0.278 290 G HA3 0.362 4.322 3.960 -0.000 0.000 0.278 290 G C -1.035 173.954 174.900 0.148 0.000 1.371 290 G CA -0.646 44.509 45.100 0.093 0.000 1.009 290 G HN 0.439 nan 8.290 nan 0.000 0.523 291 E N 0.009 120.295 120.200 0.143 0.000 2.229 291 E HA 0.445 4.795 4.350 -0.000 0.000 0.283 291 E C -1.173 175.623 176.600 0.327 0.000 1.030 291 E CA 0.005 56.520 56.400 0.191 0.000 0.836 291 E CB 1.247 31.069 29.700 0.203 0.000 1.068 291 E HN 0.533 nan 8.360 nan 0.000 0.401 292 Y N 0.297 120.693 120.300 0.161 0.000 2.750 292 Y HA 0.497 5.046 4.550 -0.000 0.000 0.335 292 Y C -2.041 173.839 175.900 -0.032 0.000 1.252 292 Y CA -1.367 56.718 58.100 -0.025 0.000 1.064 292 Y CB 1.338 39.764 38.460 -0.056 0.000 1.321 292 Y HN 0.576 nan 8.280 nan 0.000 0.451 293 W N 4.778 125.841 121.300 -0.394 0.000 2.664 293 W HA 0.494 5.154 4.660 -0.000 0.000 0.314 293 W C -1.967 174.403 176.519 -0.248 0.000 1.010 293 W CA -0.998 56.062 57.345 -0.476 0.000 1.306 293 W CB 1.795 30.690 29.460 -0.941 0.000 1.254 293 W HN 0.834 nan 8.180 nan 0.000 0.404 294 L N 5.954 127.014 121.223 -0.271 0.000 2.540 294 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 294 L C 1.156 177.651 176.870 -0.624 0.000 1.212 294 L CA 1.113 55.779 54.840 -0.290 0.000 0.893 294 L CB 0.299 42.243 42.059 -0.193 0.000 1.138 294 L HN 0.560 nan 8.230 nan 0.000 0.491 295 G N 4.298 112.844 108.800 -0.423 0.000 2.238 295 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 295 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 295 G C 0.823 175.453 174.900 -0.450 0.000 1.181 295 G CA 0.556 45.447 45.100 -0.349 0.000 0.871 295 G HN 1.010 nan 8.290 nan 0.000 0.490 296 N N 1.227 119.676 118.700 -0.418 0.000 2.021 296 N HA -0.181 4.558 4.740 -0.000 0.000 0.198 296 N C 1.643 176.864 175.510 -0.480 0.000 1.041 296 N CA 1.511 54.154 53.050 -0.679 0.000 0.862 296 N CB -0.050 37.604 38.487 -1.389 0.000 1.048 296 N HN 0.586 nan 8.380 nan 0.000 0.427 297 D N 0.782 121.032 120.400 -0.249 0.000 2.149 297 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 297 D C 1.738 177.993 176.300 -0.074 0.000 1.001 297 D CA 1.305 55.313 54.000 0.012 0.000 0.849 297 D CB -0.133 40.701 40.800 0.057 0.000 0.939 297 D HN 0.366 nan 8.370 nan 0.000 0.449 298 K N 0.201 120.479 120.400 -0.203 0.000 2.057 298 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 298 K C 2.396 178.880 176.600 -0.193 0.000 1.049 298 K CA 0.704 56.840 56.287 -0.252 0.000 0.931 298 K CB -0.063 32.087 32.500 -0.583 0.000 0.714 298 K HN 0.216 nan 8.250 nan 0.000 0.440 299 I N 0.710 121.121 120.570 -0.266 0.000 2.226 299 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 299 I C 2.693 178.723 176.117 -0.144 0.000 1.100 299 I CA 0.858 62.024 61.300 -0.223 0.000 1.374 299 I CB -0.484 37.323 38.000 -0.321 0.000 1.057 299 I HN 0.165 nan 8.210 nan 0.000 0.413 300 S N 0.669 116.315 115.700 -0.090 0.000 2.363 300 S HA -0.304 4.166 4.470 -0.000 0.000 0.218 300 S C 2.174 176.757 174.600 -0.029 0.000 1.035 300 S CA 1.833 60.030 58.200 -0.005 0.000 1.043 300 S CB -0.449 62.841 63.200 0.150 0.000 0.986 300 S HN 0.426 nan 8.310 nan 0.000 0.423 301 Q N 0.610 120.412 119.800 0.003 0.000 2.173 301 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 301 Q C 2.242 178.243 176.000 0.002 0.000 0.989 301 Q CA 1.739 57.550 55.803 0.013 0.000 0.872 301 Q CB -0.674 28.087 28.738 0.039 0.000 0.909 301 Q HN 0.673 nan 8.270 nan 0.000 0.420 302 L N 0.309 121.529 121.223 -0.006 0.000 2.131 302 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 302 L C 2.554 179.404 176.870 -0.034 0.000 1.092 302 L CA 1.950 56.793 54.840 0.006 0.000 0.759 302 L CB -0.754 41.316 42.059 0.018 0.000 0.903 302 L HN 0.431 nan 8.230 nan 0.000 0.435 303 T N -3.900 110.593 114.554 -0.100 0.000 2.976 303 T HA -0.095 4.255 4.350 -0.000 0.000 0.257 303 T C 1.823 176.471 174.700 -0.085 0.000 1.051 303 T CA 0.074 62.086 62.100 -0.147 0.000 1.141 303 T CB -0.217 68.431 68.868 -0.365 0.000 0.881 303 T HN 0.195 nan 8.240 nan 0.000 0.461 304 R N 0.399 120.861 120.500 -0.063 0.000 2.346 304 R HA 0.264 4.604 4.340 -0.000 0.000 0.199 304 R C 1.923 178.214 176.300 -0.015 0.000 1.015 304 R CA 0.259 56.340 56.100 -0.030 0.000 1.058 304 R CB -0.385 29.907 30.300 -0.012 0.000 0.921 304 R HN 0.506 nan 8.270 nan 0.000 0.475 305 M N -0.968 118.622 119.600 -0.016 0.000 2.155 305 M HA 0.061 4.541 4.480 -0.000 0.000 0.258 305 M C 1.202 177.495 176.300 -0.011 0.000 1.092 305 M CA 1.262 56.556 55.300 -0.009 0.000 1.153 305 M CB 0.124 32.721 32.600 -0.006 0.000 1.316 305 M HN 0.185 nan 8.290 nan 0.000 0.431 306 G N -0.734 108.060 108.800 -0.009 0.000 2.721 306 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 306 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 306 G C -2.806 172.100 174.900 0.010 0.000 1.383 306 G CA -0.747 44.348 45.100 -0.009 0.000 0.788 306 G HN 0.002 nan 8.290 nan 0.000 0.500 307 P HA 0.145 nan 4.420 nan 0.000 0.257 307 P C -0.207 177.183 177.300 0.151 0.000 1.227 307 P CA 0.513 63.655 63.100 0.071 0.000 0.981 307 P CB -0.156 31.553 31.700 0.015 0.000 1.044 308 T N 3.435 118.082 114.554 0.156 0.000 2.799 308 T HA 0.282 4.632 4.350 -0.000 0.000 0.286 308 T C 0.372 175.256 174.700 0.307 0.000 0.973 308 T CA -0.508 61.711 62.100 0.199 0.000 1.035 308 T CB 1.119 70.047 68.868 0.101 0.000 0.932 308 T HN 0.420 nan 8.240 nan 0.000 0.469 309 E N 2.483 122.889 120.200 0.344 0.000 2.214 309 E HA 0.654 5.004 4.350 -0.000 0.000 0.274 309 E C -1.106 175.753 176.600 0.431 0.000 0.977 309 E CA -1.079 55.524 56.400 0.339 0.000 0.827 309 E CB 1.211 31.044 29.700 0.220 0.000 1.130 309 E HN 0.305 nan 8.360 nan 0.000 0.394 310 L N 3.281 124.733 121.223 0.381 0.000 2.342 310 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 310 L C -1.761 175.139 176.870 0.049 0.000 1.008 310 L CA -1.065 53.931 54.840 0.259 0.000 0.818 310 L CB 1.811 43.868 42.059 -0.003 0.000 1.296 310 L HN 0.735 nan 8.230 nan 0.000 0.427 311 L N 5.109 126.226 121.223 -0.176 0.000 2.436 311 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 311 L C -1.779 174.853 176.870 -0.396 0.000 0.974 311 L CA -0.295 54.233 54.840 -0.519 0.000 0.826 311 L CB 1.771 43.191 42.059 -1.065 0.000 1.291 311 L HN 0.561 nan 8.230 nan 0.000 0.406 312 I N 3.780 124.142 120.570 -0.347 0.000 2.447 312 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 312 I C -0.453 175.416 176.117 -0.414 0.000 1.023 312 I CA -0.397 60.725 61.300 -0.298 0.000 1.083 312 I CB 1.972 39.871 38.000 -0.168 0.000 1.245 312 I HN 0.687 nan 8.210 nan 0.000 0.434 313 E N 7.373 127.347 120.200 -0.376 0.000 2.235 313 E HA 0.807 5.157 4.350 -0.000 0.000 0.265 313 E C -0.881 175.522 176.600 -0.328 0.000 0.940 313 E CA -0.956 55.217 56.400 -0.377 0.000 0.819 313 E CB 2.661 32.163 29.700 -0.330 0.000 1.206 313 E HN 0.520 nan 8.360 nan 0.000 0.409 314 M N -0.393 119.012 119.600 -0.325 0.000 2.490 314 M HA 0.513 4.993 4.480 -0.000 0.000 0.286 314 M C -1.599 174.619 176.300 -0.137 0.000 1.185 314 M CA -0.815 54.362 55.300 -0.205 0.000 0.912 314 M CB 2.407 34.905 32.600 -0.170 0.000 1.744 314 M HN 0.405 nan 8.290 nan 0.000 0.494 315 E N 2.141 122.327 120.200 -0.025 0.000 2.256 315 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 315 E C -1.631 175.040 176.600 0.119 0.000 0.877 315 E CA -0.590 55.833 56.400 0.038 0.000 0.757 315 E CB 2.109 31.765 29.700 -0.073 0.000 1.183 315 E HN 0.809 nan 8.360 nan 0.000 0.418 316 D N 1.819 122.406 120.400 0.310 0.000 2.411 316 D HA 0.039 4.679 4.640 -0.000 0.000 0.251 316 D C 0.486 176.872 176.300 0.144 0.000 1.201 316 D CA -0.280 53.919 54.000 0.330 0.000 0.996 316 D CB 0.421 41.411 40.800 0.316 0.000 1.101 316 D HN 0.479 nan 8.370 nan 0.000 0.504 317 W N -0.362 121.023 121.300 0.142 0.000 2.425 317 W HA 0.080 4.739 4.660 -0.000 0.000 0.277 317 W C 1.987 178.537 176.519 0.052 0.000 1.231 317 W CA 0.429 57.792 57.345 0.030 0.000 1.248 317 W CB -0.256 29.188 29.460 -0.027 0.000 1.117 317 W HN 0.369 nan 8.180 nan 0.000 0.568 318 K N -0.983 119.588 120.400 0.285 0.000 2.217 318 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 318 K C 1.759 178.431 176.600 0.120 0.000 1.051 318 K CA 1.226 57.618 56.287 0.175 0.000 0.952 318 K CB -0.178 32.401 32.500 0.132 0.000 0.736 318 K HN 0.276 nan 8.250 nan 0.000 0.453 319 G N 1.091 109.958 108.800 0.112 0.000 2.624 319 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.190 319 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.190 319 G C -0.480 174.466 174.900 0.076 0.000 1.008 319 G CA -0.365 44.776 45.100 0.068 0.000 0.731 319 G HN 0.235 nan 8.290 nan 0.000 0.478 320 D N 1.304 121.781 120.400 0.128 0.000 2.360 320 D HA 0.621 5.261 4.640 -0.000 0.000 0.242 320 D C 0.628 177.012 176.300 0.141 0.000 1.184 320 D CA 0.504 54.588 54.000 0.141 0.000 0.930 320 D CB 0.802 41.722 40.800 0.201 0.000 1.161 320 D HN 0.297 nan 8.370 nan 0.000 0.447 321 K N -0.508 119.898 120.400 0.011 0.000 2.378 321 K HA 0.847 5.167 4.320 -0.000 0.000 0.244 321 K C -1.128 175.239 176.600 -0.389 0.000 1.039 321 K CA -0.971 55.219 56.287 -0.162 0.000 0.863 321 K CB 2.070 34.477 32.500 -0.154 0.000 1.326 321 K HN 0.266 nan 8.250 nan 0.000 0.460 322 V N -3.044 116.530 119.914 -0.566 0.000 3.264 322 V HA 0.627 4.747 4.120 -0.000 0.000 0.294 322 V C -1.369 174.398 176.094 -0.546 0.000 1.429 322 V CA -1.110 60.791 62.300 -0.665 0.000 1.053 322 V CB 1.979 33.081 31.823 -1.201 0.000 1.128 322 V HN 0.643 nan 8.190 nan 0.000 0.452 323 K N 0.407 120.530 120.400 -0.461 0.000 2.409 323 K HA 0.966 5.286 4.320 -0.000 0.000 0.252 323 K C -0.875 175.496 176.600 -0.382 0.000 1.036 323 K CA -0.484 55.556 56.287 -0.412 0.000 0.871 323 K CB 2.430 34.748 32.500 -0.303 0.000 1.374 323 K HN 1.390 nan 8.250 nan 0.000 0.459 324 A N 1.676 124.279 122.820 -0.361 0.000 3.124 324 A HA 0.209 4.529 4.320 -0.000 0.000 0.295 324 A C -1.291 176.091 177.584 -0.338 0.000 1.199 324 A CA -0.602 51.300 52.037 -0.224 0.000 0.845 324 A CB -0.030 18.921 19.000 -0.083 0.000 1.381 324 A HN 0.625 nan 8.150 nan 0.000 0.537 325 H N 0.359 119.149 119.070 -0.466 0.000 2.732 325 H HA 0.257 4.813 4.556 -0.000 0.000 0.351 325 H C -1.125 173.889 175.328 -0.523 0.000 1.090 325 H CA 1.496 57.317 56.048 -0.379 0.000 1.431 325 H CB 0.690 30.253 29.762 -0.331 0.000 1.447 325 H HN 0.556 nan 8.280 nan 0.000 0.582 326 Y N 1.059 121.428 120.300 0.115 0.000 2.513 326 Y HA 0.143 4.693 4.550 -0.000 0.000 0.341 326 Y C 1.480 177.442 175.900 0.103 0.000 1.075 326 Y CA -0.319 57.843 58.100 0.103 0.000 1.190 326 Y CB 1.043 39.530 38.460 0.046 0.000 1.111 326 Y HN 0.898 nan 8.280 nan 0.000 0.644 327 G N 1.133 109.999 108.800 0.109 0.000 2.681 327 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.224 327 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.224 327 G C 0.867 175.843 174.900 0.127 0.000 1.100 327 G CA 1.070 46.138 45.100 -0.053 0.000 0.743 327 G HN 0.696 nan 8.290 nan 0.000 0.612 328 G N -1.273 107.660 108.800 0.223 0.000 2.470 328 G HA2 0.547 4.507 3.960 -0.000 0.000 0.320 328 G HA3 0.547 4.507 3.960 -0.000 0.000 0.320 328 G C -1.771 173.329 174.900 0.334 0.000 1.245 328 G CA -0.638 44.616 45.100 0.258 0.000 0.935 328 G HN 0.298 nan 8.290 nan 0.000 0.476 329 F N 1.851 121.855 119.950 0.089 0.000 2.635 329 F HA 0.745 5.272 4.527 -0.000 0.000 0.314 329 F C -0.583 175.219 175.800 0.004 0.000 1.119 329 F CA -0.755 57.256 58.000 0.018 0.000 1.000 329 F CB 1.969 40.990 39.000 0.035 0.000 1.278 329 F HN 0.855 nan 8.300 nan 0.000 0.446 330 T N 2.102 116.463 114.554 -0.320 0.000 2.853 330 T HA 0.788 5.138 4.350 -0.000 0.000 0.311 330 T C -2.205 172.246 174.700 -0.414 0.000 1.307 330 T CA -0.748 61.078 62.100 -0.456 0.000 1.019 330 T CB 1.553 70.337 68.868 -0.141 0.000 1.264 330 T HN 0.786 nan 8.240 nan 0.000 0.497 331 V N 2.782 122.534 119.914 -0.270 0.000 2.559 331 V HA 0.390 4.510 4.120 -0.000 0.000 0.289 331 V C -0.368 175.789 176.094 0.105 0.000 1.036 331 V CA -1.019 61.275 62.300 -0.009 0.000 0.887 331 V CB 1.521 33.396 31.823 0.086 0.000 1.022 331 V HN 0.967 nan 8.190 nan 0.000 0.442 332 Q N 3.248 123.142 119.800 0.156 0.000 2.614 332 Q HA 0.125 4.465 4.340 -0.000 0.000 0.244 332 Q C 0.731 176.829 176.000 0.162 0.000 1.097 332 Q CA 0.202 56.087 55.803 0.135 0.000 0.986 332 Q CB 0.494 29.316 28.738 0.140 0.000 1.308 332 Q HN 0.930 nan 8.270 nan 0.000 0.546 333 N N -0.295 118.443 118.700 0.063 0.000 2.263 333 N HA -0.119 4.621 4.740 -0.000 0.000 0.239 333 N C 0.742 176.030 175.510 -0.370 0.000 1.317 333 N CA 0.028 53.074 53.050 -0.006 0.000 0.909 333 N CB 0.568 39.055 38.487 0.000 0.000 1.171 333 N HN 0.712 nan 8.380 nan 0.000 0.492 334 E N -0.094 119.763 120.200 -0.572 0.000 2.058 334 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 334 E C 1.831 178.221 176.600 -0.350 0.000 0.997 334 E CA 1.527 57.407 56.400 -0.866 0.000 0.801 334 E CB -0.409 29.152 29.700 -0.230 0.000 0.746 334 E HN 0.699 nan 8.360 nan 0.000 0.450 335 A N 1.085 123.799 122.820 -0.177 0.000 1.997 335 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 335 A C 1.528 179.044 177.584 -0.113 0.000 1.172 335 A CA 1.552 53.524 52.037 -0.108 0.000 0.645 335 A CB -0.339 18.625 19.000 -0.059 0.000 0.813 335 A HN 0.275 nan 8.150 nan 0.000 0.454 336 N N -0.411 118.226 118.700 -0.105 0.000 2.453 336 N HA 0.179 4.919 4.740 -0.000 0.000 0.270 336 N C -0.618 174.893 175.510 0.002 0.000 1.195 336 N CA -0.030 52.999 53.050 -0.035 0.000 0.902 336 N CB 0.571 39.095 38.487 0.061 0.000 1.186 336 N HN 0.266 nan 8.380 nan 0.000 0.510 337 K N 0.144 120.491 120.400 -0.088 0.000 3.078 337 K HA -0.240 4.080 4.320 -0.000 0.000 0.261 337 K C -0.721 176.155 176.600 0.461 0.000 0.947 337 K CA 0.244 56.603 56.287 0.120 0.000 0.702 337 K CB -2.267 30.129 32.500 -0.174 0.000 1.318 337 K HN 0.307 nan 8.250 nan 0.000 0.473 338 Y N -1.640 118.893 120.300 0.388 0.000 3.086 338 Y HA -0.347 4.203 4.550 -0.000 0.000 0.214 338 Y C 0.984 177.244 175.900 0.600 0.000 1.174 338 Y CA 1.320 59.649 58.100 0.381 0.000 1.167 338 Y CB -1.941 36.646 38.460 0.211 0.000 1.285 338 Y HN 0.522 nan 8.280 nan 0.000 0.562 339 Q N 0.870 121.049 119.800 0.631 0.000 2.269 339 Q HA 0.176 4.516 4.340 -0.000 0.000 0.300 339 Q C 0.608 176.740 176.000 0.220 0.000 1.070 339 Q CA -0.004 56.107 55.803 0.515 0.000 0.957 339 Q CB 0.411 29.405 28.738 0.426 0.000 1.131 339 Q HN 0.638 nan 8.270 nan 0.000 0.377 340 I N 2.439 122.965 120.570 -0.073 0.000 3.156 340 I HA 0.294 4.464 4.170 -0.000 0.000 0.306 340 I C -0.510 175.475 176.117 -0.219 0.000 1.048 340 I CA 0.145 61.175 61.300 -0.449 0.000 1.207 340 I CB 1.232 38.435 38.000 -1.329 0.000 1.456 340 I HN 0.705 nan 8.210 nan 0.000 0.616 341 S N 2.991 118.593 115.700 -0.163 0.000 2.639 341 S HA 0.482 4.952 4.470 -0.000 0.000 0.319 341 S C -1.169 173.441 174.600 0.017 0.000 0.991 341 S CA -0.275 57.885 58.200 -0.067 0.000 0.858 341 S CB 0.355 63.542 63.200 -0.022 0.000 1.068 341 S HN 0.805 nan 8.310 nan 0.000 0.458 342 V N 1.842 121.740 119.914 -0.026 0.000 3.103 342 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 342 V C -0.753 175.415 176.094 0.124 0.000 1.322 342 V CA -0.305 62.009 62.300 0.024 0.000 1.063 342 V CB 1.517 33.161 31.823 -0.298 0.000 1.090 342 V HN 1.435 nan 8.190 nan 0.000 0.462 343 N N -1.748 117.117 118.700 0.274 0.000 3.439 343 N HA 0.254 4.994 4.740 -0.000 0.000 0.285 343 N C -0.956 174.733 175.510 0.299 0.000 1.386 343 N CA -0.375 52.841 53.050 0.278 0.000 0.824 343 N CB 0.274 38.862 38.487 0.167 0.000 1.632 343 N HN 0.906 nan 8.380 nan 0.000 0.421 344 K N -1.504 119.007 120.400 0.186 0.000 3.148 344 K HA -0.275 4.045 4.320 -0.000 0.000 0.267 344 K C -1.155 175.463 176.600 0.030 0.000 0.996 344 K CA 0.576 56.917 56.287 0.091 0.000 0.737 344 K CB -1.785 30.737 32.500 0.038 0.000 1.308 344 K HN 0.498 nan 8.250 nan 0.000 0.470 345 Y N 2.014 122.276 120.300 -0.063 0.000 2.783 345 Y HA -0.014 4.535 4.550 -0.000 0.000 0.359 345 Y C 0.432 176.221 175.900 -0.184 0.000 1.220 345 Y CA 0.200 58.152 58.100 -0.248 0.000 1.649 345 Y CB 0.095 38.449 38.460 -0.177 0.000 1.273 345 Y HN 0.079 nan 8.280 nan 0.000 0.506 346 R N 3.438 123.528 120.500 -0.683 0.000 2.549 346 R HA 0.776 5.116 4.340 -0.000 0.000 0.267 346 R C -0.057 175.640 176.300 -1.005 0.000 1.045 346 R CA -0.069 55.651 56.100 -0.633 0.000 1.115 346 R CB 1.190 31.236 30.300 -0.424 0.000 1.121 346 R HN 0.917 nan 8.270 nan 0.000 0.543 347 G N -0.949 107.415 108.800 -0.727 0.000 2.353 347 G HA2 0.020 3.979 3.960 -0.000 0.000 0.308 347 G HA3 0.020 3.979 3.960 -0.000 0.000 0.308 347 G C -0.110 174.632 174.900 -0.264 0.000 1.418 347 G CA -0.147 44.603 45.100 -0.582 0.000 0.966 347 G HN 0.542 nan 8.290 nan 0.000 0.638 348 T N -3.226 111.230 114.554 -0.164 0.000 3.058 348 T HA 0.561 4.911 4.350 -0.000 0.000 0.278 348 T C 1.825 176.457 174.700 -0.114 0.000 0.974 348 T CA 1.327 63.360 62.100 -0.113 0.000 0.893 348 T CB 0.869 69.622 68.868 -0.191 0.000 1.138 348 T HN 1.728 nan 8.240 nan 0.000 0.529 349 A N 1.322 124.093 122.820 -0.082 0.000 2.095 349 A HA 0.696 5.016 4.320 -0.000 0.000 0.212 349 A C 1.429 179.268 177.584 0.425 0.000 1.162 349 A CA 0.377 52.367 52.037 -0.079 0.000 0.753 349 A CB -0.614 18.070 19.000 -0.527 0.000 0.840 349 A HN 1.605 nan 8.150 nan 0.000 0.468 350 G N -0.120 108.952 108.800 0.453 0.000 3.338 350 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 350 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 350 G C -0.369 174.543 174.900 0.020 0.000 1.053 350 G CA -0.155 45.099 45.100 0.257 0.000 0.852 350 G HN 0.637 nan 8.290 nan 0.000 0.545 351 N N 1.608 119.843 118.700 -0.776 0.000 2.526 351 N HA 0.284 5.024 4.740 -0.000 0.000 0.302 351 N C 1.768 177.170 175.510 -0.179 0.000 1.232 351 N CA 0.656 53.246 53.050 -0.766 0.000 1.127 351 N CB -0.028 37.855 38.487 -1.006 0.000 1.476 351 N HN 0.900 nan 8.380 nan 0.000 0.498 352 A N 3.793 126.568 122.820 -0.075 0.000 1.841 352 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 352 A C 2.044 179.592 177.584 -0.061 0.000 1.195 352 A CA 0.802 52.678 52.037 -0.269 0.000 0.611 352 A CB -0.486 17.956 19.000 -0.930 0.000 0.835 352 A HN 0.656 nan 8.150 nan 0.000 0.443 353 L N -1.398 119.854 121.223 0.049 0.000 2.051 353 L HA -0.296 4.044 4.340 -0.000 0.000 0.214 353 L C 2.825 179.713 176.870 0.030 0.000 1.076 353 L CA 2.003 56.893 54.840 0.083 0.000 0.758 353 L CB -0.586 41.362 42.059 -0.186 0.000 0.890 353 L HN 0.467 nan 8.230 nan 0.000 0.433 354 M N -1.614 118.011 119.600 0.041 0.000 2.557 354 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 354 M C 1.432 177.722 176.300 -0.016 0.000 1.168 354 M CA 0.992 56.306 55.300 0.024 0.000 1.194 354 M CB -0.054 32.605 32.600 0.099 0.000 1.311 354 M HN 0.104 nan 8.290 nan 0.000 0.489 355 D N 0.094 120.468 120.400 -0.043 0.000 2.327 355 D HA 0.211 4.851 4.640 -0.000 0.000 0.205 355 D C 0.987 177.238 176.300 -0.082 0.000 0.989 355 D CA 0.900 54.863 54.000 -0.061 0.000 0.873 355 D CB 0.454 41.211 40.800 -0.072 0.000 0.955 355 D HN 0.415 nan 8.370 nan 0.000 0.515 356 G N 0.829 109.567 108.800 -0.105 0.000 2.712 356 G HA2 0.058 4.018 3.960 -0.000 0.000 0.683 356 G HA3 0.058 4.018 3.960 -0.000 0.000 0.683 356 G C 0.017 174.834 174.900 -0.139 0.000 1.320 356 G CA -0.527 44.492 45.100 -0.136 0.000 0.847 356 G HN 0.431 nan 8.290 nan 0.000 0.553 357 A N -0.195 122.530 122.820 -0.158 0.000 2.587 357 A HA 0.521 4.841 4.320 -0.000 0.000 0.233 357 A C 1.821 179.350 177.584 -0.090 0.000 1.049 357 A CA 1.629 53.581 52.037 -0.141 0.000 0.754 357 A CB 0.091 18.996 19.000 -0.158 0.000 0.977 357 A HN 2.461 nan 8.150 nan 0.000 0.509 358 S N 0.452 116.118 115.700 -0.057 0.000 2.593 358 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 358 S C 1.055 175.641 174.600 -0.023 0.000 0.966 358 S CA 0.645 58.830 58.200 -0.025 0.000 0.914 358 S CB -0.106 63.102 63.200 0.013 0.000 0.776 358 S HN 0.854 nan 8.310 nan 0.000 0.523 359 Q N 0.337 120.113 119.800 -0.039 0.000 2.246 359 Q HA 0.395 4.735 4.340 -0.000 0.000 0.222 359 Q C 0.070 176.042 176.000 -0.047 0.000 0.851 359 Q CA -0.204 55.579 55.803 -0.034 0.000 0.945 359 Q CB 0.054 28.774 28.738 -0.029 0.000 1.122 359 Q HN 0.456 nan 8.270 nan 0.000 0.508 360 L N 2.024 123.208 121.223 -0.065 0.000 2.295 360 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 360 L C -0.012 176.822 176.870 -0.059 0.000 1.035 360 L CA -0.711 54.086 54.840 -0.070 0.000 0.806 360 L CB 1.413 43.413 42.059 -0.098 0.000 1.214 360 L HN 0.103 nan 8.230 nan 0.000 0.426 361 M N 1.090 120.660 119.600 -0.050 0.000 2.368 361 M HA 0.338 4.818 4.480 -0.000 0.000 0.311 361 M C 1.230 177.504 176.300 -0.044 0.000 1.168 361 M CA 0.080 55.355 55.300 -0.041 0.000 1.044 361 M CB 0.945 33.526 32.600 -0.032 0.000 1.506 361 M HN 0.809 nan 8.290 nan 0.000 0.475 362 G N 1.137 109.916 108.800 -0.036 0.000 2.651 362 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.387 362 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.387 362 G C 0.921 175.795 174.900 -0.043 0.000 1.291 362 G CA 1.131 46.210 45.100 -0.035 0.000 0.958 362 G HN 0.872 nan 8.290 nan 0.000 0.549 363 E N 0.001 120.177 120.200 -0.040 0.000 2.187 363 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 363 E C 2.387 178.949 176.600 -0.064 0.000 1.004 363 E CA 1.492 57.865 56.400 -0.045 0.000 0.813 363 E CB -0.177 29.501 29.700 -0.037 0.000 0.736 363 E HN 0.442 nan 8.360 nan 0.000 0.468 364 N N -0.037 118.622 118.700 -0.068 0.000 2.309 364 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 364 N C 1.604 177.051 175.510 -0.105 0.000 1.018 364 N CA 0.721 53.717 53.050 -0.090 0.000 0.876 364 N CB -0.040 38.398 38.487 -0.082 0.000 0.972 364 N HN 0.130 nan 8.380 nan 0.000 0.434 365 R N -0.155 120.290 120.500 -0.091 0.000 2.090 365 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 365 R C 1.759 177.995 176.300 -0.108 0.000 1.100 365 R CA 1.481 57.520 56.100 -0.102 0.000 0.991 365 R CB -0.437 29.814 30.300 -0.082 0.000 0.893 365 R HN 0.288 nan 8.270 nan 0.000 0.443 366 T N -0.288 114.214 114.554 -0.086 0.000 2.996 366 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 366 T C 1.548 176.190 174.700 -0.096 0.000 1.126 366 T CA 1.347 63.399 62.100 -0.081 0.000 1.103 366 T CB -0.310 68.524 68.868 -0.057 0.000 0.870 366 T HN 0.452 nan 8.240 nan 0.000 0.528 367 M N 0.655 120.186 119.600 -0.113 0.000 2.549 367 M HA 0.411 4.891 4.480 -0.000 0.000 0.273 367 M C 1.151 177.348 176.300 -0.171 0.000 1.213 367 M CA 0.080 55.304 55.300 -0.126 0.000 0.976 367 M CB 0.059 32.580 32.600 -0.131 0.000 1.457 367 M HN 0.225 nan 8.290 nan 0.000 0.485 368 T N -2.937 111.499 114.554 -0.197 0.000 3.016 368 T HA 0.415 4.765 4.350 -0.000 0.000 0.271 368 T C 0.423 174.910 174.700 -0.356 0.000 0.968 368 T CA -0.320 61.619 62.100 -0.267 0.000 0.891 368 T CB 0.103 68.830 68.868 -0.234 0.000 1.149 368 T HN 0.382 nan 8.240 nan 0.000 0.524 369 I N 2.729 123.146 120.570 -0.255 0.000 2.496 369 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 369 I C 1.477 177.433 176.117 -0.268 0.000 1.080 369 I CA -0.470 60.705 61.300 -0.209 0.000 1.404 369 I CB 0.789 38.721 38.000 -0.113 0.000 1.403 369 I HN 0.260 nan 8.210 nan 0.000 0.539 370 H N 3.306 122.372 119.070 -0.008 0.000 2.516 370 H HA 0.069 4.625 4.556 -0.000 0.000 0.284 370 H C 0.654 175.923 175.328 -0.098 0.000 0.999 370 H CA 0.019 56.072 56.048 0.008 0.000 1.303 370 H CB 0.049 29.857 29.762 0.076 0.000 1.452 370 H HN 0.537 nan 8.280 nan 0.000 0.530 371 N N 0.717 119.405 118.700 -0.021 0.000 2.225 371 N HA -0.085 4.655 4.740 -0.000 0.000 0.257 371 N C 1.333 176.782 175.510 -0.102 0.000 1.252 371 N CA 1.569 54.563 53.050 -0.093 0.000 0.833 371 N CB 0.223 38.672 38.487 -0.062 0.000 1.068 371 N HN 0.564 nan 8.380 nan 0.000 0.468 372 G N 2.081 110.798 108.800 -0.138 0.000 2.189 372 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 372 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 372 G C 0.296 175.031 174.900 -0.274 0.000 0.975 372 G CA 0.660 45.659 45.100 -0.169 0.000 0.644 372 G HN 0.536 nan 8.290 nan 0.000 0.537 373 M N -0.285 119.211 119.600 -0.174 0.000 2.198 373 M HA 0.606 5.086 4.480 -0.000 0.000 0.315 373 M C 0.738 177.036 176.300 -0.003 0.000 1.134 373 M CA -0.567 54.662 55.300 -0.118 0.000 1.171 373 M CB -0.120 32.554 32.600 0.124 0.000 1.413 373 M HN -0.008 nan 8.290 nan 0.000 0.467 374 F N -0.008 120.155 119.950 0.354 0.000 2.411 374 F HA 0.430 4.956 4.527 -0.000 0.000 0.324 374 F C 0.030 176.129 175.800 0.499 0.000 1.086 374 F CA -0.800 57.469 58.000 0.449 0.000 1.028 374 F CB 0.361 39.552 39.000 0.317 0.000 1.284 374 F HN 0.295 nan 8.300 nan 0.000 0.501 375 F N 0.601 120.876 119.950 0.541 0.000 2.394 375 F HA 0.503 5.030 4.527 -0.000 0.000 0.340 375 F C -0.082 175.920 175.800 0.338 0.000 1.105 375 F CA -0.012 58.015 58.000 0.045 0.000 1.124 375 F CB 0.709 39.573 39.000 -0.227 0.000 1.145 375 F HN 0.270 nan 8.300 nan 0.000 0.505 376 S N 2.343 117.938 115.700 -0.174 0.000 2.542 376 S HA 0.721 5.191 4.470 -0.000 0.000 0.293 376 S C -0.555 174.071 174.600 0.043 0.000 1.089 376 S CA -0.767 57.546 58.200 0.188 0.000 0.961 376 S CB 1.901 65.294 63.200 0.321 0.000 1.062 376 S HN 0.757 nan 8.310 nan 0.000 0.483 377 T N -1.012 113.709 114.554 0.278 0.000 2.865 377 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 377 T C 0.214 175.040 174.700 0.210 0.000 1.119 377 T CA -0.832 61.386 62.100 0.196 0.000 1.007 377 T CB 0.498 69.546 68.868 0.300 0.000 1.225 377 T HN 0.634 nan 8.240 nan 0.000 0.515 378 Y N 0.800 121.210 120.300 0.184 0.000 2.665 378 Y HA 0.197 4.747 4.550 -0.000 0.000 0.320 378 Y C 0.639 176.602 175.900 0.105 0.000 1.204 378 Y CA 0.161 58.332 58.100 0.117 0.000 1.315 378 Y CB -0.930 37.587 38.460 0.095 0.000 1.033 378 Y HN 0.714 nan 8.280 nan 0.000 0.509 379 D N -1.047 119.489 120.400 0.226 0.000 2.516 379 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 379 D C -0.152 176.201 176.300 0.090 0.000 1.246 379 D CA -0.207 53.905 54.000 0.187 0.000 0.808 379 D CB -0.081 40.818 40.800 0.165 0.000 1.147 379 D HN 0.174 nan 8.370 nan 0.000 0.527 380 R N 1.547 122.110 120.500 0.106 0.000 2.545 380 R HA 0.232 4.572 4.340 -0.000 0.000 0.289 380 R C -1.319 175.018 176.300 0.062 0.000 1.327 380 R CA -0.403 55.684 56.100 -0.022 0.000 1.040 380 R CB 0.495 30.656 30.300 -0.232 0.000 1.176 380 R HN -0.115 nan 8.270 nan 0.000 0.518 381 D N 1.480 121.902 120.400 0.035 0.000 2.372 381 D HA 0.150 4.790 4.640 -0.000 0.000 0.243 381 D C -0.325 176.033 176.300 0.098 0.000 1.121 381 D CA 0.481 54.531 54.000 0.083 0.000 0.898 381 D CB 0.873 41.700 40.800 0.045 0.000 1.202 381 D HN 0.591 nan 8.370 nan 0.000 0.428 382 N N 1.654 120.469 118.700 0.193 0.000 2.058 382 N HA -0.029 4.711 4.740 -0.000 0.000 0.221 382 N C -1.237 174.487 175.510 0.355 0.000 1.418 382 N CA -0.239 52.970 53.050 0.265 0.000 0.826 382 N CB 0.426 39.098 38.487 0.308 0.000 1.175 382 N HN 0.500 nan 8.380 nan 0.000 0.563 383 D N -0.910 119.676 120.400 0.311 0.000 2.358 383 D HA 0.276 4.916 4.640 -0.000 0.000 0.244 383 D C 1.589 178.063 176.300 0.291 0.000 1.163 383 D CA -0.242 53.958 54.000 0.334 0.000 0.945 383 D CB 0.441 41.444 40.800 0.338 0.000 1.152 383 D HN -0.021 nan 8.370 nan 0.000 0.451 384 G N -0.858 108.089 108.800 0.245 0.000 2.708 384 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.210 384 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.210 384 G C -0.327 174.713 174.900 0.233 0.000 1.141 384 G CA -0.363 44.848 45.100 0.185 0.000 0.788 384 G HN 0.442 nan 8.290 nan 0.000 0.531 385 W N 1.314 122.653 121.300 0.066 0.000 2.388 385 W HA 0.563 5.223 4.660 -0.000 0.000 0.308 385 W C -0.706 175.839 176.519 0.042 0.000 1.263 385 W CA -1.437 55.932 57.345 0.040 0.000 1.286 385 W CB 0.012 29.486 29.460 0.023 0.000 1.294 385 W HN -0.194 nan 8.180 nan 0.000 0.493 386 L N 7.623 129.051 121.223 0.342 0.000 2.319 386 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 386 L C 0.157 177.065 176.870 0.063 0.000 1.005 386 L CA -0.272 54.654 54.840 0.144 0.000 0.828 386 L CB 1.366 43.501 42.059 0.128 0.000 1.227 386 L HN 0.382 nan 8.230 nan 0.000 0.415 387 T N -2.168 112.351 114.554 -0.059 0.000 2.733 387 T HA 0.182 4.532 4.350 -0.000 0.000 0.312 387 T C 0.294 174.925 174.700 -0.114 0.000 1.590 387 T CA -0.657 61.379 62.100 -0.105 0.000 1.005 387 T CB 1.449 70.175 68.868 -0.237 0.000 1.528 387 T HN 0.201 nan 8.240 nan 0.000 0.496 388 S N -0.118 115.527 115.700 -0.093 0.000 2.425 388 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 388 S C 0.723 175.259 174.600 -0.107 0.000 1.024 388 S CA 0.292 58.445 58.200 -0.078 0.000 0.951 388 S CB -0.248 62.922 63.200 -0.049 0.000 0.796 388 S HN 0.826 nan 8.310 nan 0.000 0.498 389 D N 2.875 123.189 120.400 -0.144 0.000 2.412 389 D HA 0.016 4.656 4.640 -0.000 0.000 0.257 389 D C -1.444 174.727 176.300 -0.215 0.000 1.217 389 D CA -1.180 52.720 54.000 -0.166 0.000 0.897 389 D CB 1.286 41.971 40.800 -0.192 0.000 1.132 389 D HN 0.123 nan 8.370 nan 0.000 0.493 390 P HA -0.033 nan 4.420 nan 0.000 0.221 390 P C 1.000 178.206 177.300 -0.156 0.000 1.155 390 P CA 0.401 63.419 63.100 -0.137 0.000 0.812 390 P CB 0.380 32.033 31.700 -0.078 0.000 0.801 391 R N 0.464 120.879 120.500 -0.142 0.000 2.293 391 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 391 R C 0.787 176.963 176.300 -0.205 0.000 1.091 391 R CA 0.746 56.774 56.100 -0.120 0.000 1.004 391 R CB -0.405 29.861 30.300 -0.058 0.000 0.865 391 R HN 0.276 nan 8.270 nan 0.000 0.469 392 K N 1.915 122.074 120.400 -0.402 0.000 2.290 392 K HA 0.159 4.479 4.320 -0.000 0.000 0.250 392 K C -0.713 175.405 176.600 -0.803 0.000 1.092 392 K CA 0.022 55.791 56.287 -0.864 0.000 1.006 392 K CB 1.003 32.601 32.500 -1.504 0.000 1.549 392 K HN 0.070 nan 8.250 nan 0.000 0.436 393 Q N 1.557 121.208 119.800 -0.249 0.000 2.374 393 Q HA 0.137 4.477 4.340 -0.000 0.000 0.250 393 Q C 0.246 176.297 176.000 0.085 0.000 0.918 393 Q CA -0.568 55.231 55.803 -0.006 0.000 0.778 393 Q CB 1.209 29.927 28.738 -0.034 0.000 1.328 393 Q HN 0.542 nan 8.270 nan 0.000 0.445 394 c N 0.571 119.285 118.600 0.190 0.000 2.393 394 c HA -0.255 4.315 4.570 -0.000 0.000 0.275 394 c C 2.668 176.372 174.090 -0.643 0.000 1.170 394 c CA 2.048 58.240 56.329 -0.229 0.000 1.827 394 c CB -0.579 41.687 42.510 -0.406 0.000 2.131 394 c HN 0.939 nan 8.230 nan 0.000 0.474 395 S N -0.499 114.946 115.700 -0.425 0.000 2.371 395 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 395 S C 1.952 176.558 174.600 0.010 0.000 1.029 395 S CA 1.183 59.294 58.200 -0.149 0.000 0.978 395 S CB -0.190 63.115 63.200 0.174 0.000 0.833 395 S HN 0.662 nan 8.310 nan 0.000 0.466 396 K N 0.694 121.089 120.400 -0.008 0.000 2.032 396 K HA -0.045 4.274 4.320 -0.000 0.000 0.209 396 K C 0.907 177.376 176.600 -0.217 0.000 1.048 396 K CA 1.044 57.293 56.287 -0.064 0.000 0.927 396 K CB -0.076 32.344 32.500 -0.133 0.000 0.712 396 K HN 0.581 nan 8.250 nan 0.000 0.441 397 E N 0.244 120.315 120.200 -0.215 0.000 2.602 397 E HA 0.001 4.351 4.350 -0.000 0.000 0.255 397 E C -0.134 176.447 176.600 -0.032 0.000 1.268 397 E CA -0.437 55.877 56.400 -0.143 0.000 1.007 397 E CB 0.402 30.099 29.700 -0.004 0.000 1.208 397 E HN 0.099 nan 8.360 nan 0.000 0.584 398 D N -0.623 119.820 120.400 0.072 0.000 3.059 398 D HA -0.188 4.452 4.640 -0.000 0.000 0.222 398 D C 0.498 176.879 176.300 0.135 0.000 1.185 398 D CA 1.248 55.295 54.000 0.078 0.000 0.904 398 D CB -1.843 38.927 40.800 -0.051 0.000 1.122 398 D HN 0.860 nan 8.370 nan 0.000 0.410 399 G N 0.391 109.287 108.800 0.160 0.000 2.113 399 G HA2 0.112 4.072 3.960 -0.000 0.000 0.253 399 G HA3 0.112 4.072 3.960 -0.000 0.000 0.253 399 G C 0.760 175.809 174.900 0.248 0.000 0.781 399 G CA 1.385 46.609 45.100 0.207 0.000 1.077 399 G HN 0.899 nan 8.290 nan 0.000 0.396 400 G N -1.220 107.756 108.800 0.294 0.000 2.554 400 G HA2 0.793 4.753 3.960 -0.000 0.000 0.306 400 G HA3 0.793 4.753 3.960 -0.000 0.000 0.306 400 G C -0.318 174.734 174.900 0.253 0.000 1.320 400 G CA 0.007 45.300 45.100 0.321 0.000 0.800 400 G HN 1.257 nan 8.290 nan 0.000 0.481 401 G N -0.744 108.044 108.800 -0.022 0.000 2.557 401 G HA2 0.616 4.575 3.960 -0.000 0.000 0.310 401 G HA3 0.616 4.575 3.960 -0.000 0.000 0.310 401 G C -1.116 173.074 174.900 -1.184 0.000 1.328 401 G CA -0.385 44.267 45.100 -0.746 0.000 0.945 401 G HN 0.997 nan 8.290 nan 0.000 0.494 402 W N 3.433 123.553 121.300 -1.966 0.000 3.064 402 W HA 0.260 4.920 4.660 -0.000 0.000 0.328 402 W C -1.466 173.999 176.519 -1.756 0.000 1.210 402 W CA -1.506 54.617 57.345 -2.037 0.000 1.178 402 W CB 0.746 29.439 29.460 -1.277 0.000 1.416 402 W HN 0.473 nan 8.180 nan 0.000 0.568 403 W N 4.863 125.284 121.300 -1.464 0.000 2.518 403 W HA 0.077 4.737 4.660 -0.000 0.000 0.439 403 W C -0.780 175.691 176.519 -0.081 0.000 1.075 403 W CA 0.231 57.207 57.345 -0.614 0.000 1.646 403 W CB -1.054 28.097 29.460 -0.516 0.000 1.721 403 W HN 0.057 nan 8.180 nan 0.000 0.386 404 Y N 2.163 122.627 120.300 0.273 0.000 2.310 404 Y HA 0.071 4.621 4.550 -0.000 0.000 0.326 404 Y C 0.687 176.743 175.900 0.259 0.000 1.151 404 Y CA -0.596 57.711 58.100 0.346 0.000 1.195 404 Y CB 0.940 39.534 38.460 0.224 0.000 1.210 404 Y HN 0.250 nan 8.280 nan 0.000 0.483 405 N N 2.433 121.353 118.700 0.366 0.000 2.648 405 N HA 0.199 4.939 4.740 -0.000 0.000 0.261 405 N C -0.445 175.113 175.510 0.079 0.000 1.138 405 N CA -0.690 52.456 53.050 0.160 0.000 0.804 405 N CB 0.389 38.885 38.487 0.015 0.000 1.237 405 N HN 0.627 nan 8.380 nan 0.000 0.532 406 R N 2.692 123.251 120.500 0.098 0.000 3.502 406 R HA -0.297 4.043 4.340 -0.000 0.000 0.266 406 R C -0.429 175.790 176.300 -0.135 0.000 1.077 406 R CA 1.101 57.151 56.100 -0.082 0.000 0.718 406 R CB -2.339 27.863 30.300 -0.164 0.000 1.120 406 R HN 0.889 nan 8.270 nan 0.000 0.457 407 c N -4.389 114.252 118.600 0.068 0.000 0.169 407 c HA -0.196 4.374 4.570 -0.000 0.000 0.017 407 c C 0.082 174.429 174.090 0.429 0.000 0.171 407 c CA 0.357 56.806 56.329 0.201 0.000 0.499 407 c CB -1.178 41.333 42.510 0.002 0.000 3.212 407 c HN 0.943 nan 8.230 nan 0.000 1.118 408 H N 0.019 119.150 119.070 0.101 0.000 2.905 408 H HA 0.697 5.253 4.556 -0.000 0.000 0.280 408 H C -0.102 175.211 175.328 -0.025 0.000 1.445 408 H CA 0.178 56.299 56.048 0.121 0.000 1.165 408 H CB 1.074 31.058 29.762 0.369 0.000 1.857 408 H HN 1.494 nan 8.280 nan 0.000 0.567 409 A N 0.000 122.830 122.820 0.016 0.000 2.027 409 A HA 0.683 5.003 4.320 -0.000 0.000 0.196 409 A C 0.329 177.854 177.584 -0.099 0.000 1.573 409 A CA 0.673 52.595 52.037 -0.191 0.000 1.097 409 A CB 0.271 19.157 19.000 -0.190 0.000 1.196 409 A HN 1.126 nan 8.150 nan 0.000 0.462 410 A N 0.296 123.196 122.820 0.134 0.000 2.408 410 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 410 A C -1.205 176.206 177.584 -0.289 0.000 1.040 410 A CA -0.393 51.550 52.037 -0.157 0.000 0.707 410 A CB 0.657 19.117 19.000 -0.900 0.000 1.235 410 A HN 0.195 nan 8.150 nan 0.000 0.418 411 N N 3.007 121.458 118.700 -0.415 0.000 2.804 411 N HA 0.514 5.254 4.740 -0.000 0.000 0.251 411 N C -3.040 172.065 175.510 -0.675 0.000 1.250 411 N CA -1.501 51.019 53.050 -0.882 0.000 0.820 411 N CB 1.750 39.646 38.487 -0.984 0.000 1.156 411 N HN 0.295 nan 8.380 nan 0.000 0.512 412 P HA 0.261 nan 4.420 nan 0.000 0.286 412 P C -0.226 176.851 177.300 -0.371 0.000 1.293 412 P CA -0.114 62.735 63.100 -0.419 0.000 0.770 412 P CB 0.457 31.992 31.700 -0.274 0.000 1.206 413 N N -3.192 115.373 118.700 -0.225 0.000 2.765 413 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 413 N C 0.894 176.392 175.510 -0.020 0.000 1.063 413 N CA 1.388 54.416 53.050 -0.038 0.000 0.862 413 N CB -2.086 36.601 38.487 0.333 0.000 1.145 413 N HN 0.600 nan 8.380 nan 0.000 0.581 414 G N 0.297 109.009 108.800 -0.146 0.000 2.529 414 G HA2 0.253 4.213 3.960 -0.000 0.000 0.234 414 G HA3 0.253 4.213 3.960 -0.000 0.000 0.234 414 G C 0.402 175.301 174.900 -0.002 0.000 1.527 414 G CA -0.169 44.898 45.100 -0.054 0.000 1.062 414 G HN 0.084 nan 8.290 nan 0.000 0.558 415 R N -0.975 119.536 120.500 0.018 0.000 2.428 415 R HA 0.196 4.536 4.340 -0.000 0.000 0.294 415 R C -1.396 174.866 176.300 -0.064 0.000 1.000 415 R CA -0.631 55.441 56.100 -0.047 0.000 0.960 415 R CB 1.379 31.597 30.300 -0.137 0.000 1.076 415 R HN 0.473 nan 8.270 nan 0.000 0.475 416 Y N 3.412 123.585 120.300 -0.212 0.000 2.714 416 Y HA 0.175 4.725 4.550 -0.000 0.000 0.333 416 Y C -0.826 175.017 175.900 -0.095 0.000 1.220 416 Y CA -0.744 57.281 58.100 -0.126 0.000 1.513 416 Y CB -0.268 38.148 38.460 -0.073 0.000 1.435 416 Y HN 0.394 nan 8.280 nan 0.000 0.489 417 Y N 3.458 123.609 120.300 -0.249 0.000 2.402 417 Y HA -0.021 4.529 4.550 -0.000 0.000 0.333 417 Y C 0.548 176.276 175.900 -0.286 0.000 1.076 417 Y CA -0.274 57.698 58.100 -0.213 0.000 1.299 417 Y CB 0.335 38.614 38.460 -0.302 0.000 1.197 417 Y HN 0.531 nan 8.280 nan 0.000 0.517 418 W N 3.631 124.818 121.300 -0.188 0.000 2.158 418 W HA 0.311 4.971 4.660 -0.000 0.000 0.339 418 W C 0.892 176.895 176.519 -0.859 0.000 1.294 418 W CA 1.234 58.375 57.345 -0.339 0.000 1.231 418 W CB 0.921 30.302 29.460 -0.132 0.000 1.143 418 W HN 0.827 nan 8.180 nan 0.000 0.571 419 G N 2.046 109.481 108.800 -2.275 0.000 2.336 419 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.233 419 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.233 419 G C 1.053 174.686 174.900 -2.112 0.000 1.053 419 G CA 1.041 44.986 45.100 -1.926 0.000 0.625 419 G HN 1.874 nan 8.290 nan 0.000 0.511 420 G N -1.172 106.736 108.800 -1.488 0.000 2.420 420 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.221 420 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.221 420 G C 0.327 174.799 174.900 -0.714 0.000 1.117 420 G CA 0.966 45.335 45.100 -1.218 0.000 0.657 420 G HN 1.327 nan 8.290 nan 0.000 0.512 421 Q N 1.248 120.861 119.800 -0.311 0.000 2.307 421 Q HA 0.525 4.865 4.340 -0.000 0.000 0.261 421 Q C -0.392 175.654 176.000 0.076 0.000 1.051 421 Q CA 0.059 55.890 55.803 0.047 0.000 0.911 421 Q CB 0.655 29.415 28.738 0.037 0.000 1.227 421 Q HN 0.854 nan 8.270 nan 0.000 0.418 422 Y N -0.845 119.402 120.300 -0.089 0.000 2.581 422 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 422 Y C -0.570 175.295 175.900 -0.060 0.000 1.036 422 Y CA -1.514 56.478 58.100 -0.178 0.000 1.042 422 Y CB 0.924 39.061 38.460 -0.538 0.000 1.289 422 Y HN 0.368 nan 8.280 nan 0.000 0.471 423 T N -0.555 113.772 114.554 -0.377 0.000 2.940 423 T HA 0.278 4.628 4.350 -0.000 0.000 0.288 423 T C 0.696 175.059 174.700 -0.563 0.000 1.045 423 T CA -0.391 61.363 62.100 -0.577 0.000 1.018 423 T CB 1.129 69.721 68.868 -0.459 0.000 1.151 423 T HN 1.126 nan 8.240 nan 0.000 0.529 424 W N 1.877 122.696 121.300 -0.801 0.000 2.358 424 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 424 W C 0.509 176.939 176.519 -0.148 0.000 1.208 424 W CA 1.639 58.749 57.345 -0.392 0.000 1.274 424 W CB -1.118 28.078 29.460 -0.439 0.000 1.138 424 W HN 0.751 nan 8.180 nan 0.000 0.515 425 D N 0.421 119.849 120.400 -1.620 0.000 2.396 425 D HA -0.062 4.578 4.640 -0.000 0.000 0.255 425 D C 1.430 177.372 176.300 -0.596 0.000 1.224 425 D CA 0.400 53.545 54.000 -1.425 0.000 0.894 425 D CB -0.309 39.553 40.800 -1.562 0.000 0.939 425 D HN 0.321 nan 8.370 nan 0.000 0.506 426 M N -0.533 118.866 119.600 -0.335 0.000 2.180 426 M HA 0.204 4.684 4.480 -0.000 0.000 0.289 426 M C 0.097 176.471 176.300 0.123 0.000 1.089 426 M CA 0.018 55.265 55.300 -0.088 0.000 1.120 426 M CB 1.184 33.744 32.600 -0.067 0.000 1.864 426 M HN 0.009 nan 8.290 nan 0.000 0.636 427 A N 1.264 124.180 122.820 0.160 0.000 2.362 427 A HA 0.171 4.491 4.320 -0.000 0.000 0.276 427 A C 0.925 178.633 177.584 0.206 0.000 1.153 427 A CA -0.202 52.036 52.037 0.334 0.000 0.813 427 A CB 0.411 19.668 19.000 0.429 0.000 1.081 427 A HN 0.496 nan 8.150 nan 0.000 0.507 428 K N 1.183 121.690 120.400 0.179 0.000 2.242 428 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 428 K C 0.474 176.956 176.600 -0.196 0.000 1.045 428 K CA 2.230 58.508 56.287 -0.015 0.000 0.930 428 K CB -0.157 32.338 32.500 -0.010 0.000 0.726 428 K HN 0.875 nan 8.250 nan 0.000 0.462 429 H N -2.292 116.888 119.070 0.183 0.000 2.923 429 H HA 0.161 4.717 4.556 -0.000 0.000 0.268 429 H C 0.833 176.303 175.328 0.237 0.000 1.148 429 H CA 0.500 56.657 56.048 0.181 0.000 1.146 429 H CB 1.409 31.268 29.762 0.160 0.000 1.607 429 H HN 0.475 nan 8.280 nan 0.000 0.566 430 G N 2.206 111.221 108.800 0.358 0.000 2.175 430 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.265 430 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.265 430 G C 0.777 175.963 174.900 0.477 0.000 0.979 430 G CA 0.978 46.353 45.100 0.458 0.000 0.663 430 G HN 0.535 nan 8.290 nan 0.000 0.533 431 T N -1.604 113.200 114.554 0.417 0.000 2.912 431 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 431 T C 0.597 175.487 174.700 0.316 0.000 0.989 431 T CA 0.219 62.518 62.100 0.333 0.000 0.995 431 T CB 1.566 70.580 68.868 0.243 0.000 1.077 431 T HN 0.283 nan 8.240 nan 0.000 0.531 432 D N -0.077 120.342 120.400 0.032 0.000 2.841 432 D HA 0.073 4.712 4.640 -0.000 0.000 0.244 432 D C -0.251 176.169 176.300 0.202 0.000 1.228 432 D CA -0.576 53.266 54.000 -0.263 0.000 0.872 432 D CB -1.313 39.046 40.800 -0.734 0.000 1.082 432 D HN 0.727 nan 8.370 nan 0.000 0.457 433 D N -0.665 119.935 120.400 0.334 0.000 2.414 433 D HA 0.429 5.069 4.640 -0.000 0.000 0.242 433 D C 0.855 177.373 176.300 0.363 0.000 1.129 433 D CA -0.196 53.982 54.000 0.296 0.000 0.885 433 D CB 0.964 41.954 40.800 0.317 0.000 1.198 433 D HN 0.314 nan 8.370 nan 0.000 0.437 434 G N -0.283 108.608 108.800 0.151 0.000 2.333 434 G HA2 0.154 4.114 3.960 -0.000 0.000 0.330 434 G HA3 0.154 4.114 3.960 -0.000 0.000 0.330 434 G C -0.863 174.006 174.900 -0.051 0.000 1.465 434 G CA -0.735 44.405 45.100 0.066 0.000 0.996 434 G HN 0.659 nan 8.290 nan 0.000 0.655 435 V N 0.739 120.621 119.914 -0.053 0.000 2.357 435 V HA 0.280 4.400 4.120 -0.000 0.000 0.239 435 V C 0.680 176.786 176.094 0.019 0.000 1.168 435 V CA 0.227 62.503 62.300 -0.040 0.000 1.262 435 V CB -0.365 31.467 31.823 0.014 0.000 1.314 435 V HN 0.653 nan 8.190 nan 0.000 0.486 436 V N 3.735 123.668 119.914 0.032 0.000 2.769 436 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 436 V C -0.616 175.630 176.094 0.254 0.000 1.061 436 V CA -0.789 61.606 62.300 0.159 0.000 0.931 436 V CB 2.774 34.688 31.823 0.152 0.000 1.010 436 V HN 0.842 nan 8.190 nan 0.000 0.433 437 W N 6.181 127.570 121.300 0.148 0.000 2.516 437 W HA 0.321 4.981 4.660 -0.000 0.000 0.293 437 W C 0.337 176.966 176.519 0.183 0.000 1.006 437 W CA -0.645 56.804 57.345 0.175 0.000 1.483 437 W CB 1.702 31.305 29.460 0.238 0.000 1.316 437 W HN 0.659 nan 8.180 nan 0.000 0.411 438 M N 2.485 122.098 119.600 0.022 0.000 2.110 438 M HA -0.315 4.165 4.480 -0.000 0.000 0.257 438 M C 1.521 177.870 176.300 0.081 0.000 1.071 438 M CA 2.272 57.573 55.300 0.001 0.000 1.096 438 M CB -0.485 32.037 32.600 -0.130 0.000 1.300 438 M HN 0.348 nan 8.290 nan 0.000 0.411 439 N N -1.547 117.166 118.700 0.022 0.000 2.717 439 N HA -0.219 4.521 4.740 -0.000 0.000 0.197 439 N C 0.856 176.626 175.510 0.434 0.000 1.215 439 N CA 0.704 53.854 53.050 0.167 0.000 0.949 439 N CB -0.049 38.505 38.487 0.110 0.000 0.999 439 N HN 0.527 nan 8.380 nan 0.000 0.448 440 W N -0.278 121.181 121.300 0.265 0.000 2.120 440 W HA 0.258 4.918 4.660 -0.000 0.000 0.227 440 W C 0.513 177.099 176.519 0.111 0.000 0.910 440 W CA 0.007 57.478 57.345 0.211 0.000 1.111 440 W CB 0.750 30.371 29.460 0.269 0.000 0.887 440 W HN -0.315 nan 8.180 nan 0.000 0.598 441 K N 0.430 120.820 120.400 -0.016 0.000 2.608 441 K HA 0.373 4.693 4.320 -0.000 0.000 0.209 441 K C 0.471 177.043 176.600 -0.047 0.000 1.369 441 K CA 0.736 56.873 56.287 -0.249 0.000 1.029 441 K CB 0.968 33.226 32.500 -0.404 0.000 1.139 441 K HN 0.083 nan 8.250 nan 0.000 0.623 442 G N 1.187 110.002 108.800 0.025 0.000 2.758 442 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 442 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 442 G C 0.547 175.426 174.900 -0.035 0.000 1.389 442 G CA -0.085 45.017 45.100 0.004 0.000 0.845 442 G HN -0.051 nan 8.290 nan 0.000 0.572 443 S N -0.515 115.044 115.700 -0.235 0.000 2.465 443 S HA -0.106 4.364 4.470 -0.000 0.000 0.241 443 S C 0.919 175.144 174.600 -0.624 0.000 1.000 443 S CA 2.253 60.147 58.200 -0.510 0.000 0.964 443 S CB -0.168 62.505 63.200 -0.878 0.000 0.763 443 S HN 0.503 nan 8.310 nan 0.000 0.512 444 W N 0.779 122.184 121.300 0.175 0.000 2.220 444 W HA 0.559 5.218 4.660 -0.000 0.000 0.380 444 W C -0.405 176.409 176.519 0.490 0.000 0.682 444 W CA -0.767 56.679 57.345 0.168 0.000 2.400 444 W CB -0.122 29.266 29.460 -0.119 0.000 1.825 444 W HN 0.093 nan 8.180 nan 0.000 0.687 445 Y N 1.131 121.724 120.300 0.488 0.000 2.264 445 Y HA 0.269 4.819 4.550 -0.000 0.000 0.321 445 Y C -0.487 175.455 175.900 0.070 0.000 1.199 445 Y CA -1.025 57.211 58.100 0.227 0.000 1.175 445 Y CB 0.897 39.413 38.460 0.094 0.000 1.213 445 Y HN -0.151 nan 8.280 nan 0.000 0.414 446 S N 7.280 122.763 115.700 -0.362 0.000 2.489 446 S HA 0.503 4.973 4.470 -0.000 0.000 0.277 446 S C 0.281 174.779 174.600 -0.171 0.000 1.230 446 S CA -0.861 57.191 58.200 -0.246 0.000 1.053 446 S CB 0.203 63.237 63.200 -0.278 0.000 0.955 446 S HN 0.622 nan 8.310 nan 0.000 0.488 447 M N 3.669 123.278 119.600 0.015 0.000 2.081 447 M HA 0.164 4.644 4.480 -0.000 0.000 0.259 447 M C 1.592 177.787 176.300 -0.175 0.000 1.274 447 M CA 0.534 55.862 55.300 0.047 0.000 1.103 447 M CB -0.385 32.278 32.600 0.105 0.000 1.349 447 M HN 0.868 nan 8.290 nan 0.000 0.435 448 R N -0.339 119.854 120.500 -0.511 0.000 2.307 448 R HA 0.191 4.530 4.340 -0.000 0.000 0.200 448 R C -0.345 175.719 176.300 -0.392 0.000 0.893 448 R CA 0.546 56.019 56.100 -1.044 0.000 1.042 448 R CB 0.810 30.084 30.300 -1.709 0.000 1.059 448 R HN 0.579 nan 8.270 nan 0.000 0.530 449 K N 0.674 120.941 120.400 -0.221 0.000 2.561 449 K HA 0.264 4.584 4.320 -0.000 0.000 0.254 449 K C -1.845 174.684 176.600 -0.118 0.000 0.942 449 K CA -0.660 55.527 56.287 -0.166 0.000 0.818 449 K CB 2.229 34.614 32.500 -0.192 0.000 1.306 449 K HN -0.098 nan 8.250 nan 0.000 0.435 450 M N 1.844 121.367 119.600 -0.129 0.000 2.277 450 M HA 0.400 4.880 4.480 -0.000 0.000 0.282 450 M C -1.913 174.308 176.300 -0.131 0.000 1.074 450 M CA -0.128 55.101 55.300 -0.118 0.000 0.954 450 M CB 2.189 34.744 32.600 -0.076 0.000 1.672 450 M HN 0.530 nan 8.290 nan 0.000 0.471 451 S N 4.698 120.314 115.700 -0.140 0.000 2.572 451 S HA 0.776 5.245 4.470 -0.000 0.000 0.274 451 S C -1.052 173.475 174.600 -0.121 0.000 1.150 451 S CA -0.946 57.174 58.200 -0.132 0.000 0.944 451 S CB 1.241 64.334 63.200 -0.179 0.000 1.071 451 S HN 0.803 nan 8.310 nan 0.000 0.479 452 M N 3.868 123.439 119.600 -0.048 0.000 2.047 452 M HA 0.412 4.892 4.480 -0.000 0.000 0.342 452 M C -0.500 175.775 176.300 -0.042 0.000 1.058 452 M CA -0.402 54.887 55.300 -0.018 0.000 0.991 452 M CB 1.310 33.996 32.600 0.143 0.000 1.474 452 M HN 0.701 nan 8.290 nan 0.000 0.419 453 K N 4.417 124.755 120.400 -0.104 0.000 2.318 453 K HA 0.867 5.187 4.320 -0.000 0.000 0.249 453 K C -0.801 175.893 176.600 0.158 0.000 0.942 453 K CA -0.891 55.395 56.287 -0.002 0.000 0.808 453 K CB 2.364 34.794 32.500 -0.117 0.000 1.189 453 K HN 0.754 nan 8.250 nan 0.000 0.428 454 I N -1.856 118.969 120.570 0.425 0.000 3.133 454 I HA 0.708 4.878 4.170 -0.000 0.000 0.311 454 I C -0.770 175.707 176.117 0.600 0.000 1.072 454 I CA -1.234 60.403 61.300 0.563 0.000 1.015 454 I CB 2.288 40.507 38.000 0.365 0.000 1.233 454 I HN 0.804 nan 8.210 nan 0.000 0.473 455 R N 1.471 122.161 120.500 0.317 0.000 2.728 455 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 455 R C -2.574 173.759 176.300 0.056 0.000 1.032 455 R CA -0.898 55.161 56.100 -0.067 0.000 0.866 455 R CB 2.274 32.132 30.300 -0.737 0.000 1.263 455 R HN 0.431 nan 8.270 nan 0.000 0.475 456 P HA 0.059 nan 4.420 nan 0.000 0.211 456 P C 0.061 177.487 177.300 0.210 0.000 1.188 456 P CA 0.917 64.062 63.100 0.075 0.000 0.904 456 P CB 0.089 31.787 31.700 -0.002 0.000 0.765 457 F N 0.000 119.917 119.950 -0.056 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 457 F CB 0.000 39.009 39.000 0.015 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574