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 2iw8_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.987 175.900 0.145 0.000 1.272 178 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 178 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 179 H N 1.263 120.418 119.070 0.142 0.000 2.330 179 H HA -0.223 4.333 4.556 0.000 0.000 0.290 179 H C 2.046 177.461 175.328 0.144 0.000 1.111 179 H CA 2.231 58.349 56.048 0.116 0.000 1.226 179 H CB 0.029 29.830 29.762 0.065 0.000 1.355 179 H HN 0.531 nan 8.280 nan 0.000 0.485 180 E N 0.115 120.467 120.200 0.253 0.000 2.051 180 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 180 E C 1.556 178.292 176.600 0.227 0.000 0.979 180 E CA 0.824 57.353 56.400 0.215 0.000 0.803 180 E CB 0.191 29.975 29.700 0.140 0.000 0.761 180 E HN 0.397 nan 8.360 nan 0.000 0.451 181 D N 0.765 121.286 120.400 0.201 0.000 2.116 181 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 181 D C 1.957 178.391 176.300 0.224 0.000 0.998 181 D CA 1.079 55.197 54.000 0.196 0.000 0.836 181 D CB -0.205 40.719 40.800 0.206 0.000 0.951 181 D HN 0.241 nan 8.370 nan 0.000 0.449 182 I N 0.074 120.790 120.570 0.243 0.000 2.179 182 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 182 I C 2.462 178.703 176.117 0.206 0.000 1.088 182 I CA 1.160 62.596 61.300 0.228 0.000 1.357 182 I CB -0.296 37.819 38.000 0.193 0.000 1.051 182 I HN 0.218 nan 8.210 nan 0.000 0.409 183 H N 0.820 119.967 119.070 0.128 0.000 2.321 183 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 183 H C 2.135 177.568 175.328 0.174 0.000 1.087 183 H CA 2.157 58.282 56.048 0.127 0.000 1.319 183 H CB 0.038 29.897 29.762 0.162 0.000 1.379 183 H HN 0.232 nan 8.280 nan 0.000 0.501 184 T N 0.687 115.313 114.554 0.119 0.000 2.684 184 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 184 T C 1.742 176.493 174.700 0.084 0.000 1.036 184 T CA 1.697 63.838 62.100 0.069 0.000 1.148 184 T CB -0.777 68.175 68.868 0.140 0.000 0.863 184 T HN 0.421 nan 8.240 nan 0.000 0.436 185 Y N 1.793 122.103 120.300 0.016 0.000 2.145 185 Y HA -0.034 4.516 4.550 0.000 0.000 0.286 185 Y C 2.005 177.910 175.900 0.008 0.000 1.145 185 Y CA 0.960 59.070 58.100 0.016 0.000 1.148 185 Y CB -0.699 37.775 38.460 0.023 0.000 0.981 185 Y HN 0.136 nan 8.280 nan 0.000 0.507 186 L N -0.252 120.855 121.223 -0.193 0.000 2.191 186 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 186 L C 2.585 179.456 176.870 0.001 0.000 1.103 186 L CA 0.913 55.611 54.840 -0.238 0.000 0.769 186 L CB -0.462 41.389 42.059 -0.348 0.000 0.908 186 L HN 0.117 nan 8.230 nan 0.000 0.438 187 R N 0.067 120.574 120.500 0.011 0.000 2.073 187 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 187 R C 2.068 178.364 176.300 -0.008 0.000 1.120 187 R CA 1.237 57.356 56.100 0.031 0.000 0.967 187 R CB -0.350 29.887 30.300 -0.105 0.000 0.862 187 R HN 0.489 nan 8.270 nan 0.000 0.436 188 E N 0.245 120.420 120.200 -0.041 0.000 2.051 188 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 188 E C 1.724 178.276 176.600 -0.080 0.000 0.991 188 E CA 1.052 57.431 56.400 -0.035 0.000 0.799 188 E CB 0.108 29.814 29.700 0.011 0.000 0.748 188 E HN 0.031 nan 8.360 nan 0.000 0.449 189 M N 1.206 120.682 119.600 -0.207 0.000 2.229 189 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 189 M C 2.172 178.425 176.300 -0.078 0.000 1.063 189 M CA 1.649 56.824 55.300 -0.208 0.000 1.114 189 M CB -0.982 31.370 32.600 -0.414 0.000 1.387 189 M HN 0.312 nan 8.290 nan 0.000 0.420 190 E N 0.008 120.197 120.200 -0.017 0.000 2.153 190 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 190 E C 1.786 178.404 176.600 0.030 0.000 0.988 190 E CA 1.496 57.925 56.400 0.048 0.000 0.811 190 E CB -0.548 29.231 29.700 0.131 0.000 0.746 190 E HN 0.276 nan 8.360 nan 0.000 0.466 191 V N 1.286 121.210 119.914 0.016 0.000 2.453 191 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 191 V C 2.260 178.362 176.094 0.012 0.000 1.048 191 V CA 2.055 64.365 62.300 0.016 0.000 1.049 191 V CB -0.425 31.408 31.823 0.016 0.000 0.672 191 V HN 0.227 nan 8.190 nan 0.000 0.457 192 K N -0.702 119.700 120.400 0.002 0.000 2.155 192 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 192 K C 1.891 178.496 176.600 0.007 0.000 1.052 192 K CA 1.514 57.803 56.287 0.003 0.000 0.948 192 K CB -0.256 32.244 32.500 -0.001 0.000 0.728 192 K HN 0.435 nan 8.250 nan 0.000 0.448 193 C N 1.278 120.582 119.300 0.008 0.000 2.626 193 C HA 0.123 4.583 4.460 -0.000 0.000 0.266 193 C C 0.882 175.892 174.990 0.033 0.000 1.317 193 C CA -0.764 58.266 59.018 0.019 0.000 1.716 193 C CB -0.963 26.788 27.740 0.018 0.000 1.819 193 C HN 0.297 nan 8.230 nan 0.000 0.578 194 K N 2.647 123.067 120.400 0.033 0.000 2.451 194 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 194 K C -1.940 174.688 176.600 0.047 0.000 1.020 194 K CA -0.763 55.549 56.287 0.043 0.000 1.008 194 K CB 0.510 33.030 32.500 0.035 0.000 0.917 194 K HN 0.159 nan 8.250 nan 0.000 0.478 195 P HA -0.017 nan 4.420 nan 0.000 0.273 195 P C -1.413 175.947 177.300 0.099 0.000 1.250 195 P CA -0.222 62.929 63.100 0.085 0.000 0.793 195 P CB 0.346 32.133 31.700 0.145 0.000 1.011 196 K N -0.079 120.396 120.400 0.125 0.000 2.276 196 K HA 0.218 4.538 4.320 -0.000 0.000 0.283 196 K C 0.676 177.369 176.600 0.156 0.000 1.044 196 K CA -0.589 55.768 56.287 0.117 0.000 0.944 196 K CB 0.435 32.989 32.500 0.090 0.000 1.012 196 K HN 0.025 nan 8.250 nan 0.000 0.472 197 V N 3.341 123.288 119.914 0.054 0.000 2.332 197 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 197 V C 2.045 178.107 176.094 -0.053 0.000 1.055 197 V CA 2.191 64.484 62.300 -0.012 0.000 1.038 197 V CB -0.772 31.018 31.823 -0.055 0.000 0.651 197 V HN 1.084 nan 8.190 nan 0.000 0.450 198 G N -0.984 107.803 108.800 -0.021 0.000 2.985 198 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 198 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 198 G C 1.183 176.060 174.900 -0.039 0.000 1.165 198 G CA 0.453 45.525 45.100 -0.047 0.000 0.776 198 G HN 0.697 nan 8.290 nan 0.000 0.541 199 Y N 0.292 120.583 120.300 -0.016 0.000 2.102 199 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 199 Y C 2.352 178.248 175.900 -0.007 0.000 1.178 199 Y CA 1.691 59.784 58.100 -0.012 0.000 1.146 199 Y CB -0.642 37.813 38.460 -0.007 0.000 0.968 199 Y HN 0.169 nan 8.280 nan 0.000 0.504 200 M N 1.172 120.578 119.600 -0.325 0.000 2.202 200 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 200 M C 1.929 178.209 176.300 -0.033 0.000 1.063 200 M CA 1.644 56.857 55.300 -0.146 0.000 1.097 200 M CB -0.567 31.855 32.600 -0.295 0.000 1.382 200 M HN 0.331 nan 8.290 nan 0.000 0.413 201 K N -0.697 119.672 120.400 -0.052 0.000 2.211 201 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 201 K C 1.491 178.095 176.600 0.008 0.000 1.047 201 K CA 1.277 57.550 56.287 -0.023 0.000 0.935 201 K CB -0.071 32.410 32.500 -0.032 0.000 0.728 201 K HN 0.377 nan 8.250 nan 0.000 0.452 202 K N 0.045 120.467 120.400 0.037 0.000 2.374 202 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 202 K C -0.000 176.631 176.600 0.052 0.000 1.023 202 K CA 0.017 56.329 56.287 0.042 0.000 1.103 202 K CB 0.668 33.195 32.500 0.045 0.000 0.848 202 K HN -0.004 nan 8.250 nan 0.000 0.528 203 Q N 0.982 120.827 119.800 0.075 0.000 2.377 203 Q HA 0.115 4.455 4.340 -0.000 0.000 0.249 203 Q C -2.109 173.919 176.000 0.048 0.000 1.005 203 Q CA -1.599 54.250 55.803 0.077 0.000 0.912 203 Q CB 1.311 30.128 28.738 0.131 0.000 1.223 203 Q HN 0.024 nan 8.270 nan 0.000 0.459 204 P HA -0.057 nan 4.420 nan 0.000 0.229 204 P C 0.391 177.705 177.300 0.024 0.000 1.160 204 P CA 0.930 64.044 63.100 0.023 0.000 0.777 204 P CB 0.524 32.234 31.700 0.017 0.000 0.814 205 D N -1.324 119.096 120.400 0.033 0.000 2.500 205 D HA 0.134 4.774 4.640 -0.000 0.000 0.218 205 D C 0.474 176.797 176.300 0.038 0.000 1.140 205 D CA -0.086 53.933 54.000 0.032 0.000 0.830 205 D CB 0.484 41.303 40.800 0.032 0.000 1.055 205 D HN 0.115 nan 8.370 nan 0.000 0.512 206 I N -1.608 118.992 120.570 0.050 0.000 2.892 206 I HA 0.699 4.869 4.170 -0.000 0.000 0.306 206 I C -0.586 175.562 176.117 0.051 0.000 1.078 206 I CA -0.778 60.557 61.300 0.059 0.000 1.032 206 I CB 2.265 40.318 38.000 0.087 0.000 1.229 206 I HN -0.156 nan 8.210 nan 0.000 0.435 207 T N -1.140 113.440 114.554 0.043 0.000 2.883 207 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 207 T C 0.426 175.136 174.700 0.017 0.000 1.117 207 T CA -0.855 61.255 62.100 0.017 0.000 1.006 207 T CB 1.557 70.430 68.868 0.008 0.000 1.191 207 T HN 0.636 nan 8.240 nan 0.000 0.508 208 N N 0.726 119.417 118.700 -0.016 0.000 2.205 208 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 208 N C 1.923 177.449 175.510 0.026 0.000 1.015 208 N CA 1.462 54.505 53.050 -0.011 0.000 0.862 208 N CB -0.446 38.017 38.487 -0.039 0.000 0.986 208 N HN 0.650 nan 8.380 nan 0.000 0.429 209 S N 0.760 116.471 115.700 0.020 0.000 2.355 209 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 209 S C 1.988 176.615 174.600 0.046 0.000 1.031 209 S CA 0.759 58.976 58.200 0.028 0.000 0.993 209 S CB 0.002 63.208 63.200 0.009 0.000 0.859 209 S HN 0.202 nan 8.310 nan 0.000 0.453 210 M N 0.705 120.332 119.600 0.044 0.000 2.117 210 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 210 M C 2.499 178.845 176.300 0.078 0.000 1.065 210 M CA 1.495 56.827 55.300 0.054 0.000 1.114 210 M CB -0.474 32.156 32.600 0.051 0.000 1.361 210 M HN 0.284 nan 8.290 nan 0.000 0.408 211 R N 0.676 121.229 120.500 0.088 0.000 2.127 211 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 211 R C 2.092 178.460 176.300 0.112 0.000 1.134 211 R CA 1.582 57.749 56.100 0.112 0.000 0.975 211 R CB -0.176 30.193 30.300 0.116 0.000 0.865 211 R HN 0.392 nan 8.270 nan 0.000 0.447 212 A N 1.127 124.010 122.820 0.104 0.000 1.872 212 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 212 A C 2.133 179.797 177.584 0.133 0.000 1.187 212 A CA 1.088 53.199 52.037 0.125 0.000 0.614 212 A CB -0.429 18.660 19.000 0.148 0.000 0.826 212 A HN 0.308 nan 8.150 nan 0.000 0.442 213 I N -0.672 119.969 120.570 0.117 0.000 2.194 213 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 213 I C 2.496 178.712 176.117 0.166 0.000 1.093 213 I CA 1.597 62.969 61.300 0.120 0.000 1.355 213 I CB -0.367 37.678 38.000 0.075 0.000 1.046 213 I HN 0.410 nan 8.210 nan 0.000 0.413 214 L N 0.517 121.838 121.223 0.162 0.000 2.027 214 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 214 L C 2.356 179.401 176.870 0.291 0.000 1.074 214 L CA 1.742 56.723 54.840 0.236 0.000 0.745 214 L CB -0.444 41.723 42.059 0.181 0.000 0.898 214 L HN -0.041 nan 8.230 nan 0.000 0.433 215 V N -0.193 119.832 119.914 0.184 0.000 2.626 215 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 215 V C 2.199 178.357 176.094 0.108 0.000 1.067 215 V CA 1.812 64.185 62.300 0.122 0.000 1.081 215 V CB -0.759 31.103 31.823 0.065 0.000 0.686 215 V HN 0.561 nan 8.190 nan 0.000 0.468 216 D N -1.134 119.353 120.400 0.144 0.000 2.123 216 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 216 D C 1.879 178.284 176.300 0.174 0.000 0.976 216 D CA 1.163 55.242 54.000 0.131 0.000 0.831 216 D CB -0.202 40.685 40.800 0.145 0.000 0.974 216 D HN 0.511 nan 8.370 nan 0.000 0.469 217 W N 1.030 122.364 121.300 0.056 0.000 2.363 217 W HA -0.097 4.563 4.660 0.000 0.000 0.296 217 W C 1.598 178.163 176.519 0.078 0.000 1.212 217 W CA 1.233 58.617 57.345 0.065 0.000 1.260 217 W CB -0.337 29.164 29.460 0.069 0.000 1.131 217 W HN 0.022 nan 8.180 nan 0.000 0.530 218 L N -0.214 121.001 121.223 -0.013 0.000 2.131 218 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 218 L C 2.265 179.029 176.870 -0.177 0.000 1.092 218 L CA 1.096 55.806 54.840 -0.218 0.000 0.759 218 L CB -1.179 40.870 42.059 -0.016 0.000 0.903 218 L HN -0.112 nan 8.230 nan 0.000 0.435 219 V N -0.008 119.860 119.914 -0.077 0.000 2.307 219 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 219 V C 2.392 178.446 176.094 -0.065 0.000 1.045 219 V CA 1.765 64.039 62.300 -0.044 0.000 1.024 219 V CB -0.445 31.379 31.823 0.001 0.000 0.651 219 V HN 0.488 nan 8.190 nan 0.000 0.449 220 E N -0.017 120.132 120.200 -0.085 0.000 2.058 220 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 220 E C 2.265 178.769 176.600 -0.159 0.000 0.997 220 E CA 1.667 58.011 56.400 -0.092 0.000 0.801 220 E CB -0.417 29.249 29.700 -0.056 0.000 0.746 220 E HN 0.457 nan 8.360 nan 0.000 0.450 221 V N 1.329 121.056 119.914 -0.311 0.000 2.287 221 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 221 V C 2.463 178.531 176.094 -0.044 0.000 1.053 221 V CA 2.113 64.260 62.300 -0.255 0.000 1.027 221 V CB -1.142 30.356 31.823 -0.541 0.000 0.646 221 V HN 0.451 nan 8.190 nan 0.000 0.447 222 G N -0.659 108.108 108.800 -0.055 0.000 2.442 222 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 222 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 222 G C 1.500 176.418 174.900 0.030 0.000 1.141 222 G CA 0.833 45.946 45.100 0.022 0.000 0.763 222 G HN 0.481 nan 8.290 nan 0.000 0.554 223 E N 0.299 120.492 120.200 -0.012 0.000 2.046 223 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 223 E C 2.324 178.880 176.600 -0.072 0.000 0.982 223 E CA 0.968 57.358 56.400 -0.018 0.000 0.800 223 E CB -0.422 29.267 29.700 -0.019 0.000 0.756 223 E HN 0.519 nan 8.360 nan 0.000 0.449 224 E N -0.128 119.985 120.200 -0.145 0.000 2.130 224 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 224 E C 0.897 177.210 176.600 -0.478 0.000 0.998 224 E CA 1.239 57.441 56.400 -0.330 0.000 0.806 224 E CB -0.203 29.239 29.700 -0.431 0.000 0.738 224 E HN 0.347 nan 8.360 nan 0.000 0.459 225 Y N -0.031 120.226 120.300 -0.072 0.000 2.524 225 Y HA 0.308 4.858 4.550 -0.000 0.000 0.266 225 Y C -0.176 175.706 175.900 -0.031 0.000 1.180 225 Y CA -0.265 57.793 58.100 -0.069 0.000 1.244 225 Y CB 0.316 38.703 38.460 -0.122 0.000 1.125 225 Y HN -0.164 nan 8.280 nan 0.000 0.524 226 K N 0.873 121.306 120.400 0.056 0.000 3.156 226 K HA -0.218 4.102 4.320 -0.000 0.000 0.266 226 K C -0.742 175.915 176.600 0.094 0.000 0.966 226 K CA 0.321 56.641 56.287 0.055 0.000 0.719 226 K CB -1.934 30.583 32.500 0.028 0.000 1.333 226 K HN 0.407 nan 8.250 nan 0.000 0.468 227 L N 1.262 122.550 121.223 0.110 0.000 2.375 227 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 227 L C 1.289 178.228 176.870 0.114 0.000 1.107 227 L CA -0.856 54.055 54.840 0.118 0.000 0.806 227 L CB 0.658 42.790 42.059 0.122 0.000 1.146 227 L HN 0.147 nan 8.230 nan 0.000 0.447 228 Q N 1.588 121.457 119.800 0.115 0.000 2.414 228 Q HA -0.066 4.274 4.340 -0.000 0.000 0.288 228 Q C 0.582 176.661 176.000 0.131 0.000 1.086 228 Q CA 0.237 56.111 55.803 0.119 0.000 0.943 228 Q CB 0.374 29.174 28.738 0.103 0.000 1.282 228 Q HN 0.495 nan 8.270 nan 0.000 0.438 229 N N 1.575 120.367 118.700 0.154 0.000 2.331 229 N HA -0.154 4.586 4.740 -0.000 0.000 0.180 229 N C 1.405 177.043 175.510 0.214 0.000 1.019 229 N CA 0.759 53.925 53.050 0.194 0.000 0.881 229 N CB 0.061 38.682 38.487 0.223 0.000 0.972 229 N HN 0.533 nan 8.380 nan 0.000 0.435 230 E N 0.774 121.041 120.200 0.112 0.000 2.085 230 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 230 E C 1.469 178.128 176.600 0.099 0.000 0.994 230 E CA 1.588 58.028 56.400 0.067 0.000 0.801 230 E CB -0.478 29.247 29.700 0.043 0.000 0.743 230 E HN 0.236 nan 8.360 nan 0.000 0.453 231 T N 1.929 116.544 114.554 0.101 0.000 2.665 231 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 231 T C 1.698 176.419 174.700 0.036 0.000 1.035 231 T CA 1.317 63.465 62.100 0.081 0.000 1.151 231 T CB -0.414 68.518 68.868 0.106 0.000 0.862 231 T HN 0.173 nan 8.240 nan 0.000 0.438 232 L N 0.498 121.760 121.223 0.065 0.000 2.017 232 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 232 L C 2.306 179.150 176.870 -0.042 0.000 1.073 232 L CA 2.188 57.035 54.840 0.012 0.000 0.745 232 L CB -0.901 41.172 42.059 0.023 0.000 0.894 232 L HN 0.340 nan 8.230 nan 0.000 0.432 233 H N -0.176 118.856 119.070 -0.064 0.000 2.319 233 H HA -0.169 4.387 4.556 0.000 0.000 0.299 233 H C 2.332 177.555 175.328 -0.174 0.000 1.092 233 H CA 2.152 58.149 56.048 -0.085 0.000 1.302 233 H CB -0.204 29.526 29.762 -0.053 0.000 1.373 233 H HN 0.270 nan 8.280 nan 0.000 0.497 234 L N -0.460 120.684 121.223 -0.133 0.000 2.017 234 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 234 L C 2.743 179.064 176.870 -0.914 0.000 1.073 234 L CA 0.997 55.531 54.840 -0.511 0.000 0.745 234 L CB -0.593 41.177 42.059 -0.481 0.000 0.894 234 L HN 0.351 nan 8.230 nan 0.000 0.432 235 A N -0.368 122.123 122.820 -0.548 0.000 1.917 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 235 A C 2.319 179.787 177.584 -0.193 0.000 1.182 235 A CA 2.060 53.892 52.037 -0.342 0.000 0.633 235 A CB -0.906 18.033 19.000 -0.101 0.000 0.819 235 A HN 0.230 nan 8.150 nan 0.000 0.448 236 V N 1.176 120.996 119.914 -0.158 0.000 2.343 236 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 236 V C 2.512 178.590 176.094 -0.027 0.000 1.051 236 V CA 2.081 64.343 62.300 -0.064 0.000 1.036 236 V CB -0.967 30.806 31.823 -0.084 0.000 0.654 236 V HN 0.796 nan 8.190 nan 0.000 0.451 237 N N -0.369 118.277 118.700 -0.090 0.000 2.166 237 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 237 N C 1.967 177.553 175.510 0.127 0.000 1.019 237 N CA 1.671 54.719 53.050 -0.003 0.000 0.856 237 N CB -0.129 38.331 38.487 -0.044 0.000 0.993 237 N HN 0.481 nan 8.380 nan 0.000 0.426 238 Y N 1.507 121.796 120.300 -0.018 0.000 2.114 238 Y HA -0.045 4.505 4.550 -0.000 0.000 0.284 238 Y C 2.536 178.438 175.900 0.004 0.000 1.143 238 Y CA 0.355 58.437 58.100 -0.030 0.000 1.135 238 Y CB -0.968 37.449 38.460 -0.073 0.000 0.980 238 Y HN 0.014 nan 8.280 nan 0.000 0.499 239 I N 0.089 120.758 120.570 0.165 0.000 2.163 239 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 239 I C 1.992 178.162 176.117 0.088 0.000 1.085 239 I CA 1.731 63.101 61.300 0.116 0.000 1.347 239 I CB -0.384 37.675 38.000 0.098 0.000 1.044 239 I HN 0.113 nan 8.210 nan 0.000 0.408 240 D N 0.530 120.982 120.400 0.086 0.000 2.144 240 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 240 D C 2.393 178.618 176.300 -0.124 0.000 0.978 240 D CA 1.153 55.177 54.000 0.039 0.000 0.833 240 D CB -0.164 40.758 40.800 0.203 0.000 0.961 240 D HN 0.285 nan 8.370 nan 0.000 0.470 241 R N -0.543 119.957 120.500 -0.000 0.000 2.073 241 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 241 R C 2.216 178.474 176.300 -0.069 0.000 1.120 241 R CA 0.507 56.591 56.100 -0.027 0.000 0.967 241 R CB -0.398 29.923 30.300 0.036 0.000 0.862 241 R HN 0.134 nan 8.270 nan 0.000 0.436 242 F N 1.427 121.294 119.950 -0.139 0.000 2.069 242 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 242 F C 1.732 177.404 175.800 -0.212 0.000 1.113 242 F CA 1.541 59.453 58.000 -0.147 0.000 1.214 242 F CB -0.095 38.841 39.000 -0.106 0.000 0.978 242 F HN -0.096 nan 8.300 nan 0.000 0.474 243 L N -0.688 120.439 121.223 -0.159 0.000 2.362 243 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 243 L C 2.258 178.743 176.870 -0.643 0.000 1.134 243 L CA 0.874 55.484 54.840 -0.384 0.000 0.807 243 L CB -0.844 40.985 42.059 -0.384 0.000 0.927 243 L HN 0.085 nan 8.230 nan 0.000 0.447 244 S N -0.418 114.876 115.700 -0.677 0.000 2.447 244 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 244 S C 2.042 176.512 174.600 -0.218 0.000 1.006 244 S CA 1.445 59.418 58.200 -0.378 0.000 0.957 244 S CB -0.013 63.059 63.200 -0.214 0.000 0.773 244 S HN 0.661 nan 8.310 nan 0.000 0.507 245 S N -0.778 114.749 115.700 -0.288 0.000 2.554 245 S HA 0.351 4.821 4.470 -0.000 0.000 0.227 245 S C 0.357 174.775 174.600 -0.303 0.000 1.050 245 S CA -0.370 57.680 58.200 -0.249 0.000 0.927 245 S CB 0.153 63.215 63.200 -0.231 0.000 0.859 245 S HN 0.122 nan 8.310 nan 0.000 0.494 246 M N 2.861 122.187 119.600 -0.457 0.000 2.114 246 M HA 0.465 4.945 4.480 -0.000 0.000 0.332 246 M C -0.199 175.963 176.300 -0.230 0.000 1.014 246 M CA -0.314 54.708 55.300 -0.463 0.000 0.956 246 M CB 0.925 32.906 32.600 -1.031 0.000 1.551 246 M HN 0.215 nan 8.290 nan 0.000 0.427 247 S N 2.918 118.546 115.700 -0.120 0.000 2.516 247 S HA 0.433 4.903 4.470 -0.000 0.000 0.282 247 S C -0.427 174.178 174.600 0.009 0.000 1.286 247 S CA -0.312 57.867 58.200 -0.035 0.000 1.066 247 S CB 0.107 63.293 63.200 -0.022 0.000 0.884 247 S HN 0.511 nan 8.310 nan 0.000 0.491 248 V N 6.957 126.901 119.914 0.050 0.000 2.638 248 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 248 V C -0.063 176.072 176.094 0.069 0.000 1.052 248 V CA -0.823 61.527 62.300 0.084 0.000 0.885 248 V CB 1.808 33.715 31.823 0.140 0.000 0.999 248 V HN 0.813 nan 8.190 nan 0.000 0.424 249 L N 4.377 125.635 121.223 0.059 0.000 2.439 249 L HA 0.431 4.771 4.340 -0.000 0.000 0.261 249 L C 2.007 178.911 176.870 0.057 0.000 1.153 249 L CA -0.442 54.428 54.840 0.051 0.000 0.808 249 L CB 0.659 42.744 42.059 0.043 0.000 1.126 249 L HN 0.835 nan 8.230 nan 0.000 0.460 250 R N 1.304 121.833 120.500 0.048 0.000 2.091 250 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 250 R C 1.615 177.947 176.300 0.054 0.000 1.136 250 R CA 1.599 57.727 56.100 0.047 0.000 0.959 250 R CB -0.972 29.347 30.300 0.032 0.000 0.856 250 R HN 0.830 nan 8.270 nan 0.000 0.437 251 G N 0.861 109.694 108.800 0.056 0.000 2.527 251 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 251 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 251 G C 1.209 176.211 174.900 0.169 0.000 1.117 251 G CA 0.353 45.501 45.100 0.079 0.000 0.759 251 G HN 0.200 nan 8.290 nan 0.000 0.556 252 K N -0.566 119.907 120.400 0.122 0.000 2.374 252 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 252 K C 1.871 178.481 176.600 0.017 0.000 1.040 252 K CA -0.391 55.942 56.287 0.077 0.000 1.085 252 K CB 0.309 32.828 32.500 0.031 0.000 0.873 252 K HN 0.294 nan 8.250 nan 0.000 0.539 253 L N 1.907 123.167 121.223 0.061 0.000 2.017 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 253 L C 2.466 179.352 176.870 0.027 0.000 1.073 253 L CA 1.924 56.793 54.840 0.049 0.000 0.745 253 L CB -0.268 41.831 42.059 0.067 0.000 0.894 253 L HN 0.214 nan 8.230 nan 0.000 0.432 254 Q N -1.208 118.624 119.800 0.054 0.000 2.124 254 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 254 Q C 2.226 178.220 176.000 -0.011 0.000 0.977 254 Q CA 1.785 57.604 55.803 0.026 0.000 0.850 254 Q CB -0.238 28.498 28.738 -0.004 0.000 0.901 254 Q HN 0.488 nan 8.270 nan 0.000 0.429 255 L N -0.028 121.017 121.223 -0.296 0.000 2.042 255 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 255 L C 2.119 178.801 176.870 -0.313 0.000 1.076 255 L CA 1.549 56.004 54.840 -0.642 0.000 0.749 255 L CB -0.682 40.742 42.059 -1.058 0.000 0.893 255 L HN 0.110 nan 8.230 nan 0.000 0.432 256 V N -0.106 119.661 119.914 -0.244 0.000 2.295 256 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 256 V C 2.641 178.641 176.094 -0.158 0.000 1.049 256 V CA 1.805 63.933 62.300 -0.286 0.000 1.024 256 V CB -1.766 29.898 31.823 -0.266 0.000 0.648 256 V HN 0.609 nan 8.190 nan 0.000 0.447 257 G N -0.224 108.571 108.800 -0.008 0.000 2.440 257 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 257 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 257 G C 1.678 176.699 174.900 0.201 0.000 1.154 257 G CA 1.708 46.891 45.100 0.138 0.000 0.767 257 G HN 0.489 nan 8.290 nan 0.000 0.552 258 T N 1.784 116.475 114.554 0.229 0.000 2.674 258 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 258 T C 2.832 177.512 174.700 -0.033 0.000 1.039 258 T CA 1.691 63.941 62.100 0.249 0.000 1.150 258 T CB -0.521 68.517 68.868 0.283 0.000 0.864 258 T HN 0.382 nan 8.240 nan 0.000 0.427 259 A N 1.488 124.234 122.820 -0.123 0.000 1.940 259 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 259 A C 2.638 180.106 177.584 -0.193 0.000 1.176 259 A CA 1.910 53.818 52.037 -0.215 0.000 0.631 259 A CB -1.104 17.751 19.000 -0.241 0.000 0.814 259 A HN 0.525 nan 8.150 nan 0.000 0.446 260 A N -1.179 121.577 122.820 -0.106 0.000 1.902 260 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 260 A C 2.167 179.793 177.584 0.069 0.000 1.181 260 A CA 2.165 54.226 52.037 0.041 0.000 0.623 260 A CB -0.449 18.599 19.000 0.081 0.000 0.818 260 A HN 0.509 nan 8.150 nan 0.000 0.443 261 M N -0.842 118.752 119.600 -0.010 0.000 2.175 261 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 261 M C 1.866 178.083 176.300 -0.138 0.000 1.063 261 M CA 1.366 56.672 55.300 0.009 0.000 1.119 261 M CB -0.509 32.171 32.600 0.133 0.000 1.377 261 M HN 0.404 nan 8.290 nan 0.000 0.415 262 L N -0.281 120.588 121.223 -0.589 0.000 2.017 262 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 262 L C 1.975 178.686 176.870 -0.266 0.000 1.073 262 L CA 1.905 56.227 54.840 -0.863 0.000 0.745 262 L CB -0.822 40.597 42.059 -1.067 0.000 0.894 262 L HN 0.380 nan 8.230 nan 0.000 0.432 263 L N -0.382 120.753 121.223 -0.147 0.000 2.046 263 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 263 L C 2.700 179.681 176.870 0.185 0.000 1.077 263 L CA 1.294 56.124 54.840 -0.016 0.000 0.747 263 L CB -0.938 41.053 42.059 -0.114 0.000 0.896 263 L HN 0.410 nan 8.230 nan 0.000 0.432 264 A N -0.849 122.138 122.820 0.279 0.000 1.930 264 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 264 A C 2.497 180.211 177.584 0.216 0.000 1.175 264 A CA 1.958 54.159 52.037 0.273 0.000 0.627 264 A CB -0.547 18.483 19.000 0.050 0.000 0.815 264 A HN 0.379 nan 8.150 nan 0.000 0.443 265 S N -0.066 115.729 115.700 0.159 0.000 2.356 265 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 265 S C 1.954 176.640 174.600 0.144 0.000 1.032 265 S CA 1.662 59.964 58.200 0.170 0.000 1.005 265 S CB -0.251 63.099 63.200 0.251 0.000 0.867 265 S HN 0.632 nan 8.310 nan 0.000 0.449 266 K N 0.168 120.641 120.400 0.122 0.000 2.057 266 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 266 K C 1.883 178.558 176.600 0.125 0.000 1.049 266 K CA 1.365 57.712 56.287 0.100 0.000 0.931 266 K CB -0.318 32.223 32.500 0.069 0.000 0.714 266 K HN 0.309 nan 8.250 nan 0.000 0.440 267 F N 1.868 121.851 119.950 0.055 0.000 2.075 267 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 267 F C 2.318 178.146 175.800 0.046 0.000 1.113 267 F CA 1.735 59.773 58.000 0.063 0.000 1.218 267 F CB 0.121 39.190 39.000 0.114 0.000 0.984 267 F HN -0.048 nan 8.300 nan 0.000 0.472 268 E N -0.062 120.250 120.200 0.187 0.000 2.251 268 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 268 E C 0.168 176.784 176.600 0.025 0.000 0.964 268 E CA 0.191 56.653 56.400 0.103 0.000 0.868 268 E CB -0.048 29.780 29.700 0.214 0.000 0.828 268 E HN 0.236 nan 8.360 nan 0.000 0.481 269 E N 0.470 120.696 120.200 0.044 0.000 2.301 269 E HA 0.110 4.460 4.350 -0.000 0.000 0.275 269 E C 1.158 177.722 176.600 -0.060 0.000 1.030 269 E CA -0.164 56.252 56.400 0.026 0.000 0.852 269 E CB 1.314 31.065 29.700 0.085 0.000 1.060 269 E HN 0.194 nan 8.360 nan 0.000 0.401 270 I N 1.215 121.705 120.570 -0.134 0.000 2.226 270 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 270 I C 0.343 176.158 176.117 -0.503 0.000 1.100 270 I CA 1.353 62.424 61.300 -0.381 0.000 1.374 270 I CB -0.028 37.645 38.000 -0.545 0.000 1.057 270 I HN 0.390 nan 8.210 nan 0.000 0.413 271 Y N 1.635 121.952 120.300 0.029 0.000 2.863 271 Y HA 0.370 4.920 4.550 -0.000 0.000 0.348 271 Y C -2.228 173.699 175.900 0.045 0.000 1.028 271 Y CA -3.211 54.908 58.100 0.032 0.000 1.213 271 Y CB -0.365 38.111 38.460 0.027 0.000 1.120 271 Y HN -0.019 nan 8.280 nan 0.000 0.598 272 P HA 0.201 nan 4.420 nan 0.000 0.275 272 P C -2.567 174.810 177.300 0.129 0.000 1.228 272 P CA -1.414 61.777 63.100 0.151 0.000 0.786 272 P CB 0.648 32.436 31.700 0.147 0.000 0.927 273 P HA 0.066 nan 4.420 nan 0.000 0.269 273 P C 0.183 177.523 177.300 0.065 0.000 1.209 273 P CA -0.055 62.975 63.100 -0.116 0.000 0.776 273 P CB 0.270 31.541 31.700 -0.715 0.000 0.876 274 E N 1.064 121.280 120.200 0.026 0.000 2.425 274 E HA -0.005 4.345 4.350 -0.000 0.000 0.258 274 E C 0.429 177.144 176.600 0.192 0.000 1.151 274 E CA -0.700 55.757 56.400 0.095 0.000 0.958 274 E CB 0.297 30.029 29.700 0.054 0.000 0.968 274 E HN 0.062 nan 8.360 nan 0.000 0.451 275 V N 2.342 122.376 119.914 0.201 0.000 2.332 275 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 275 V C 2.444 178.679 176.094 0.236 0.000 1.055 275 V CA 2.541 64.989 62.300 0.247 0.000 1.038 275 V CB -1.183 30.716 31.823 0.126 0.000 0.651 275 V HN 0.867 nan 8.190 nan 0.000 0.450 276 A N -0.463 122.444 122.820 0.144 0.000 1.948 276 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 276 A C 2.169 179.836 177.584 0.138 0.000 1.177 276 A CA 2.134 54.247 52.037 0.126 0.000 0.636 276 A CB -0.504 18.542 19.000 0.077 0.000 0.815 276 A HN 0.659 nan 8.150 nan 0.000 0.449 277 E N -1.460 118.768 120.200 0.048 0.000 2.150 277 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 277 E C 1.550 178.109 176.600 -0.069 0.000 0.985 277 E CA 0.993 57.367 56.400 -0.045 0.000 0.814 277 E CB -0.231 29.286 29.700 -0.305 0.000 0.752 277 E HN 0.735 nan 8.360 nan 0.000 0.466 278 F N 0.078 120.041 119.950 0.022 0.000 2.186 278 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 278 F C 2.232 178.144 175.800 0.187 0.000 1.090 278 F CA 0.656 58.702 58.000 0.076 0.000 1.307 278 F CB -0.351 38.670 39.000 0.035 0.000 1.019 278 F HN -0.118 nan 8.300 nan 0.000 0.489 279 V N -0.976 119.144 119.914 0.343 0.000 2.358 279 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 279 V C 2.047 178.306 176.094 0.274 0.000 1.047 279 V CA 1.767 64.237 62.300 0.284 0.000 1.035 279 V CB -0.988 30.968 31.823 0.222 0.000 0.658 279 V HN 0.344 nan 8.190 nan 0.000 0.452 280 Y N 1.791 122.184 120.300 0.153 0.000 2.081 280 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 280 Y C 2.359 178.370 175.900 0.185 0.000 1.163 280 Y CA 2.450 60.634 58.100 0.141 0.000 1.135 280 Y CB -0.333 38.199 38.460 0.121 0.000 0.970 280 Y HN 0.377 nan 8.280 nan 0.000 0.498 281 I N -1.710 119.012 120.570 0.253 0.000 2.614 281 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 281 I C 1.762 178.083 176.117 0.339 0.000 1.189 281 I CA 1.723 63.189 61.300 0.276 0.000 1.462 281 I CB -1.273 36.983 38.000 0.426 0.000 1.092 281 I HN 0.340 nan 8.210 nan 0.000 0.442 282 T N -2.206 112.520 114.554 0.286 0.000 3.284 282 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 282 T C 0.834 175.503 174.700 -0.052 0.000 1.144 282 T CA 0.424 62.600 62.100 0.126 0.000 1.021 282 T CB -0.717 68.296 68.868 0.241 0.000 0.984 282 T HN 0.488 nan 8.240 nan 0.000 0.545 283 D N 2.322 122.673 120.400 -0.082 0.000 2.792 283 D HA -0.187 4.453 4.640 -0.000 0.000 0.231 283 D C -0.314 175.920 176.300 -0.110 0.000 1.160 283 D CA 1.321 55.231 54.000 -0.151 0.000 0.697 283 D CB -1.790 38.925 40.800 -0.143 0.000 1.070 283 D HN 0.677 nan 8.370 nan 0.000 0.426 284 D N -3.061 117.305 120.400 -0.057 0.000 2.945 284 D HA -0.198 4.442 4.640 -0.000 0.000 0.225 284 D C 1.088 177.323 176.300 -0.109 0.000 1.158 284 D CA 1.285 55.267 54.000 -0.030 0.000 0.805 284 D CB -1.904 38.894 40.800 -0.003 0.000 1.098 284 D HN 0.473 nan 8.370 nan 0.000 0.426 285 T N -1.639 112.771 114.554 -0.240 0.000 2.867 285 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 285 T C 0.656 175.038 174.700 -0.531 0.000 1.057 285 T CA 1.177 62.986 62.100 -0.485 0.000 1.136 285 T CB 0.005 68.391 68.868 -0.803 0.000 0.874 285 T HN 0.312 nan 8.240 nan 0.000 0.466 286 Y N 0.813 121.111 120.300 -0.003 0.000 2.562 286 Y HA 0.494 5.045 4.550 0.000 0.000 0.343 286 Y C 0.704 176.620 175.900 0.026 0.000 1.025 286 Y CA -2.101 56.004 58.100 0.009 0.000 1.082 286 Y CB 0.810 39.277 38.460 0.011 0.000 1.264 286 Y HN -0.095 nan 8.280 nan 0.000 0.478 287 T N -2.486 112.188 114.554 0.200 0.000 2.847 287 T HA 0.237 4.587 4.350 -0.000 0.000 0.279 287 T C 1.026 175.799 174.700 0.122 0.000 0.984 287 T CA -0.788 61.387 62.100 0.126 0.000 0.988 287 T CB 1.263 70.182 68.868 0.085 0.000 1.040 287 T HN 0.768 nan 8.240 nan 0.000 0.528 288 K N 0.239 120.698 120.400 0.099 0.000 2.211 288 K HA -0.080 4.239 4.320 -0.000 0.000 0.203 288 K C 2.196 178.829 176.600 0.055 0.000 1.050 288 K CA 1.196 57.536 56.287 0.088 0.000 0.945 288 K CB -0.124 32.426 32.500 0.083 0.000 0.732 288 K HN 0.684 nan 8.250 nan 0.000 0.451 289 K N 0.658 121.085 120.400 0.045 0.000 2.062 289 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 289 K C 1.987 178.591 176.600 0.007 0.000 1.051 289 K CA 1.410 57.710 56.287 0.022 0.000 0.941 289 K CB 0.089 32.600 32.500 0.019 0.000 0.719 289 K HN 0.177 nan 8.250 nan 0.000 0.440 290 Q N -0.033 119.778 119.800 0.018 0.000 2.096 290 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 290 Q C 2.064 178.027 176.000 -0.062 0.000 0.982 290 Q CA 1.772 57.565 55.803 -0.017 0.000 0.850 290 Q CB -0.042 28.702 28.738 0.010 0.000 0.901 290 Q HN 0.153 nan 8.270 nan 0.000 0.422 291 V N 0.521 120.417 119.914 -0.031 0.000 2.307 291 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 291 V C 2.070 178.127 176.094 -0.063 0.000 1.045 291 V CA 1.269 63.537 62.300 -0.053 0.000 1.024 291 V CB -0.426 31.409 31.823 0.020 0.000 0.651 291 V HN 0.273 nan 8.190 nan 0.000 0.449 292 L N -0.296 120.910 121.223 -0.028 0.000 2.083 292 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 292 L C 2.532 179.390 176.870 -0.021 0.000 1.083 292 L CA 1.752 56.580 54.840 -0.021 0.000 0.752 292 L CB -1.041 41.018 42.059 -0.000 0.000 0.899 292 L HN 0.232 nan 8.230 nan 0.000 0.433 293 R N -1.725 118.753 120.500 -0.037 0.000 2.115 293 R HA -0.140 4.200 4.340 -0.000 0.000 0.226 293 R C 2.118 178.400 176.300 -0.031 0.000 1.100 293 R CA 1.247 57.320 56.100 -0.044 0.000 0.980 293 R CB -0.284 29.983 30.300 -0.055 0.000 0.875 293 R HN 0.224 nan 8.270 nan 0.000 0.445 294 M N 1.158 120.711 119.600 -0.078 0.000 2.175 294 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 294 M C 1.929 178.138 176.300 -0.151 0.000 1.063 294 M CA 1.641 56.861 55.300 -0.133 0.000 1.119 294 M CB -0.148 32.325 32.600 -0.213 0.000 1.377 294 M HN 0.043 nan 8.290 nan 0.000 0.415 295 E N -1.286 118.839 120.200 -0.125 0.000 2.070 295 E HA -0.341 4.009 4.350 -0.000 0.000 0.197 295 E C 1.982 178.504 176.600 -0.130 0.000 1.004 295 E CA 2.072 58.384 56.400 -0.147 0.000 0.805 295 E CB -0.346 29.287 29.700 -0.112 0.000 0.744 295 E HN 0.786 nan 8.360 nan 0.000 0.451 296 H N -0.729 118.253 119.070 -0.146 0.000 2.357 296 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 296 H C 2.052 177.315 175.328 -0.109 0.000 1.082 296 H CA 1.431 57.407 56.048 -0.121 0.000 1.342 296 H CB -0.018 29.710 29.762 -0.057 0.000 1.389 296 H HN 0.211 nan 8.280 nan 0.000 0.511 297 L N 0.126 121.407 121.223 0.098 0.000 2.042 297 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 297 L C 2.195 179.111 176.870 0.077 0.000 1.076 297 L CA 1.253 56.152 54.840 0.099 0.000 0.749 297 L CB -0.723 41.408 42.059 0.120 0.000 0.893 297 L HN 0.233 nan 8.230 nan 0.000 0.432 298 V N -0.474 119.383 119.914 -0.094 0.000 2.295 298 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 298 V C 2.604 178.577 176.094 -0.201 0.000 1.049 298 V CA 1.974 64.184 62.300 -0.150 0.000 1.024 298 V CB -0.580 31.008 31.823 -0.392 0.000 0.648 298 V HN 0.430 nan 8.190 nan 0.000 0.447 299 L N 0.293 121.281 121.223 -0.391 0.000 2.079 299 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 299 L C 2.588 179.136 176.870 -0.537 0.000 1.081 299 L CA 2.366 56.778 54.840 -0.713 0.000 0.752 299 L CB -0.562 40.793 42.059 -1.174 0.000 0.896 299 L HN 0.496 nan 8.230 nan 0.000 0.433 300 K N -0.684 119.557 120.400 -0.265 0.000 2.137 300 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 300 K C 1.773 178.356 176.600 -0.027 0.000 1.052 300 K CA 0.944 57.185 56.287 -0.076 0.000 0.961 300 K CB -0.361 32.142 32.500 0.005 0.000 0.741 300 K HN -0.024 nan 8.250 nan 0.000 0.452 301 V N 1.785 121.692 119.914 -0.012 0.000 2.407 301 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 301 V C 2.064 178.133 176.094 -0.042 0.000 1.055 301 V CA 1.467 63.753 62.300 -0.024 0.000 1.049 301 V CB -0.375 31.441 31.823 -0.012 0.000 0.662 301 V HN 0.350 nan 8.190 nan 0.000 0.455 302 L N 0.571 121.758 121.223 -0.059 0.000 2.592 302 L HA 0.087 4.427 4.340 -0.000 0.000 0.227 302 L C 1.375 178.213 176.870 -0.053 0.000 1.127 302 L CA 0.772 55.563 54.840 -0.081 0.000 0.884 302 L CB -0.855 41.104 42.059 -0.167 0.000 1.065 302 L HN 0.662 nan 8.230 nan 0.000 0.457 303 T N -3.467 111.081 114.554 -0.010 0.000 3.897 303 T HA -0.340 4.010 4.350 -0.000 0.000 0.353 303 T C 0.419 175.265 174.700 0.243 0.000 0.758 303 T CA 0.758 62.929 62.100 0.119 0.000 1.883 303 T CB -2.751 66.162 68.868 0.075 0.000 1.849 303 T HN 0.387 nan 8.240 nan 0.000 0.791 304 F N -1.196 118.690 119.950 -0.106 0.000 3.034 304 F HA -0.155 4.373 4.527 0.000 0.000 0.286 304 F C 0.476 176.211 175.800 -0.108 0.000 0.804 304 F CA 1.078 59.008 58.000 -0.116 0.000 1.161 304 F CB -1.444 37.508 39.000 -0.079 0.000 1.317 304 F HN 0.487 nan 8.300 nan 0.000 0.453 305 D N 1.946 122.349 120.400 0.006 0.000 2.494 305 D HA 0.333 4.973 4.640 -0.000 0.000 0.217 305 D C 1.102 177.329 176.300 -0.121 0.000 1.153 305 D CA -0.042 53.946 54.000 -0.019 0.000 0.954 305 D CB 0.525 41.324 40.800 -0.002 0.000 1.034 305 D HN 0.341 nan 8.370 nan 0.000 0.518 306 L N 0.354 121.465 121.223 -0.187 0.000 2.701 306 L HA 0.213 4.553 4.340 -0.000 0.000 0.238 306 L C 1.265 177.824 176.870 -0.519 0.000 1.106 306 L CA 0.052 54.670 54.840 -0.369 0.000 0.898 306 L CB 0.460 42.220 42.059 -0.498 0.000 1.188 306 L HN 0.160 nan 8.230 nan 0.000 0.508 307 A N 1.368 123.952 122.820 -0.393 0.000 3.118 307 A HA 0.588 4.908 4.320 -0.000 0.000 0.256 307 A C 0.732 178.252 177.584 -0.106 0.000 1.667 307 A CA -0.214 51.636 52.037 -0.312 0.000 1.338 307 A CB -0.594 18.471 19.000 0.109 0.000 1.127 307 A HN 0.196 nan 8.150 nan 0.000 0.634 308 A N 1.880 124.639 122.820 -0.101 0.000 2.388 308 A HA 0.617 4.937 4.320 -0.000 0.000 0.257 308 A C -2.539 175.022 177.584 -0.038 0.000 1.095 308 A CA -1.302 50.714 52.037 -0.035 0.000 0.791 308 A CB -0.096 18.914 19.000 0.016 0.000 1.029 308 A HN 0.432 nan 8.150 nan 0.000 0.489 309 P HA 0.328 nan 4.420 nan 0.000 0.275 309 P C -0.065 177.266 177.300 0.052 0.000 1.227 309 P CA 0.067 63.147 63.100 -0.032 0.000 0.781 309 P CB 1.116 32.812 31.700 -0.006 0.000 0.906 310 T N -1.853 112.717 114.554 0.026 0.000 2.930 310 T HA 0.291 4.641 4.350 -0.000 0.000 0.290 310 T C 1.105 175.884 174.700 0.131 0.000 1.052 310 T CA -0.757 61.389 62.100 0.077 0.000 1.017 310 T CB 0.541 69.412 68.868 0.005 0.000 1.137 310 T HN -0.036 nan 8.240 nan 0.000 0.511 311 V N 1.642 121.638 119.914 0.137 0.000 2.278 311 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 311 V C 2.826 178.838 176.094 -0.137 0.000 1.062 311 V CA 2.694 65.036 62.300 0.069 0.000 1.038 311 V CB -1.373 30.532 31.823 0.137 0.000 0.646 311 V HN 1.042 nan 8.190 nan 0.000 0.447 312 N N -0.175 118.250 118.700 -0.459 0.000 2.094 312 N HA -0.250 4.490 4.740 -0.000 0.000 0.191 312 N C 1.901 177.230 175.510 -0.302 0.000 1.023 312 N CA 1.953 54.725 53.050 -0.463 0.000 0.857 312 N CB -0.180 37.901 38.487 -0.677 0.000 1.013 312 N HN 0.597 nan 8.380 nan 0.000 0.426 313 Q N -1.419 118.222 119.800 -0.265 0.000 2.079 313 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 313 Q C 1.631 177.376 176.000 -0.424 0.000 0.974 313 Q CA 1.349 56.966 55.803 -0.311 0.000 0.840 313 Q CB -0.123 28.408 28.738 -0.346 0.000 0.898 313 Q HN 0.437 nan 8.270 nan 0.000 0.430 314 F N 0.467 120.207 119.950 -0.350 0.000 2.113 314 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 314 F C 2.054 177.263 175.800 -0.986 0.000 1.103 314 F CA 0.924 58.571 58.000 -0.589 0.000 1.248 314 F CB -0.377 38.284 39.000 -0.564 0.000 0.999 314 F HN 0.019 nan 8.300 nan 0.000 0.475 315 L N -0.464 120.375 121.223 -0.640 0.000 1.990 315 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 315 L C 2.419 178.567 176.870 -1.203 0.000 1.072 315 L CA 2.031 56.337 54.840 -0.890 0.000 0.755 315 L CB -1.279 40.387 42.059 -0.654 0.000 0.889 315 L HN 0.163 nan 8.230 nan 0.000 0.432 316 T N -1.229 112.870 114.554 -0.758 0.000 2.778 316 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 316 T C 1.859 176.400 174.700 -0.265 0.000 1.050 316 T CA 1.273 63.126 62.100 -0.411 0.000 1.137 316 T CB -0.197 68.575 68.868 -0.160 0.000 0.860 316 T HN 0.373 nan 8.240 nan 0.000 0.468 317 Q N -0.455 119.168 119.800 -0.294 0.000 2.079 317 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 317 Q C 2.067 178.085 176.000 0.030 0.000 0.974 317 Q CA 1.233 56.956 55.803 -0.134 0.000 0.840 317 Q CB -0.161 28.521 28.738 -0.093 0.000 0.898 317 Q HN 0.578 nan 8.270 nan 0.000 0.430 318 Y N -1.006 119.131 120.300 -0.272 0.000 2.373 318 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 318 Y C 1.900 177.603 175.900 -0.329 0.000 1.129 318 Y CA 0.189 58.031 58.100 -0.429 0.000 1.226 318 Y CB -0.495 37.568 38.460 -0.662 0.000 1.000 318 Y HN 0.107 nan 8.280 nan 0.000 0.549 319 F N -0.484 119.436 119.950 -0.051 0.000 2.365 319 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 319 F C 1.978 177.812 175.800 0.057 0.000 1.090 319 F CA 0.224 58.251 58.000 0.044 0.000 1.408 319 F CB -1.264 37.796 39.000 0.099 0.000 1.060 319 F HN 0.032 nan 8.300 nan 0.000 0.534 320 L N -0.675 120.665 121.223 0.196 0.000 2.633 320 L HA -0.162 4.178 4.340 -0.000 0.000 0.235 320 L C 1.323 178.121 176.870 -0.120 0.000 1.163 320 L CA 0.913 55.766 54.840 0.021 0.000 0.859 320 L CB -0.632 41.371 42.059 -0.094 0.000 0.973 320 L HN 0.290 nan 8.230 nan 0.000 0.451 321 H N -0.942 118.136 119.070 0.015 0.000 2.528 321 H HA 0.238 4.794 4.556 -0.000 0.000 0.282 321 H C 0.153 175.528 175.328 0.079 0.000 1.097 321 H CA -0.172 55.869 56.048 -0.012 0.000 1.121 321 H CB 0.635 30.312 29.762 -0.141 0.000 1.590 321 H HN 0.419 nan 8.280 nan 0.000 0.553 322 Q N 1.348 121.275 119.800 0.212 0.000 2.288 322 Q HA 0.214 4.553 4.340 -0.000 0.000 0.254 322 Q C -0.500 175.562 176.000 0.102 0.000 0.932 322 Q CA -0.109 55.816 55.803 0.204 0.000 0.902 322 Q CB 1.197 30.057 28.738 0.203 0.000 1.203 322 Q HN 0.195 nan 8.270 nan 0.000 0.415 323 Q N 2.761 122.611 119.800 0.084 0.000 2.616 323 Q HA 0.331 4.671 4.340 -0.000 0.000 0.250 323 Q C -2.326 173.694 176.000 0.033 0.000 0.991 323 Q CA -1.239 54.592 55.803 0.046 0.000 0.707 323 Q CB 1.330 30.090 28.738 0.036 0.000 1.247 323 Q HN 0.430 nan 8.270 nan 0.000 0.491 324 P HA 0.574 nan 4.420 nan 0.000 0.285 324 P C -0.949 176.367 177.300 0.026 0.000 1.285 324 P CA -0.895 62.218 63.100 0.021 0.000 0.854 324 P CB 0.903 32.608 31.700 0.008 0.000 1.180 325 A N 1.627 124.463 122.820 0.026 0.000 2.567 325 A HA 0.145 4.465 4.320 -0.000 0.000 0.240 325 A C 0.396 177.968 177.584 -0.021 0.000 1.053 325 A CA 0.175 52.222 52.037 0.017 0.000 0.755 325 A CB -0.819 18.192 19.000 0.018 0.000 0.978 325 A HN 0.640 nan 8.150 nan 0.000 0.507 326 N N 1.995 120.662 118.700 -0.054 0.000 2.410 326 N HA 0.151 4.891 4.740 -0.000 0.000 0.287 326 N C 0.388 175.792 175.510 -0.176 0.000 1.044 326 N CA -0.559 52.432 53.050 -0.098 0.000 0.881 326 N CB 1.628 40.064 38.487 -0.086 0.000 1.405 326 N HN 0.500 nan 8.380 nan 0.000 0.490 327 C N 2.868 122.035 119.300 -0.223 0.000 2.435 327 C HA 0.010 4.470 4.460 -0.000 0.000 0.279 327 C C 2.423 177.092 174.990 -0.535 0.000 1.321 327 C CA 0.721 59.501 59.018 -0.396 0.000 1.752 327 C CB -0.536 26.908 27.740 -0.494 0.000 1.959 327 C HN 0.741 nan 8.230 nan 0.000 0.500 328 K N 0.251 120.428 120.400 -0.371 0.000 2.167 328 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 328 K C 1.798 178.314 176.600 -0.140 0.000 1.052 328 K CA 0.799 56.946 56.287 -0.234 0.000 0.956 328 K CB -0.007 32.414 32.500 -0.132 0.000 0.735 328 K HN 0.275 nan 8.250 nan 0.000 0.451 329 V N 1.300 121.120 119.914 -0.157 0.000 2.270 329 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 329 V C 1.854 177.852 176.094 -0.161 0.000 1.043 329 V CA 1.874 64.091 62.300 -0.138 0.000 1.014 329 V CB -0.396 31.336 31.823 -0.151 0.000 0.645 329 V HN 0.360 nan 8.190 nan 0.000 0.447 330 E N 0.231 120.222 120.200 -0.348 0.000 2.049 330 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 330 E C 2.427 178.968 176.600 -0.100 0.000 1.007 330 E CA 1.877 57.889 56.400 -0.646 0.000 0.809 330 E CB -0.318 28.936 29.700 -0.743 0.000 0.749 330 E HN 0.458 nan 8.360 nan 0.000 0.450 331 S N 0.546 116.262 115.700 0.027 0.000 2.383 331 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 331 S C 1.823 176.544 174.600 0.202 0.000 1.030 331 S CA 0.812 59.172 58.200 0.268 0.000 1.002 331 S CB -0.137 63.305 63.200 0.404 0.000 0.829 331 S HN 0.150 nan 8.310 nan 0.000 0.467 332 L N 1.092 122.364 121.223 0.081 0.000 2.341 332 L HA 0.275 4.615 4.340 -0.000 0.000 0.214 332 L C 2.096 179.006 176.870 0.066 0.000 1.115 332 L CA 1.135 55.993 54.840 0.030 0.000 0.820 332 L CB -0.711 41.346 42.059 -0.004 0.000 0.944 332 L HN 0.199 nan 8.230 nan 0.000 0.452 333 A N -0.480 122.432 122.820 0.153 0.000 1.872 333 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 333 A C 2.208 179.920 177.584 0.213 0.000 1.187 333 A CA 1.881 54.077 52.037 0.266 0.000 0.614 333 A CB -0.450 18.909 19.000 0.598 0.000 0.826 333 A HN 0.457 nan 8.150 nan 0.000 0.442 334 M N -1.790 117.966 119.600 0.261 0.000 2.115 334 M HA -0.127 4.353 4.480 -0.000 0.000 0.258 334 M C 2.069 178.325 176.300 -0.075 0.000 1.071 334 M CA 2.254 57.668 55.300 0.190 0.000 1.100 334 M CB -0.648 32.157 32.600 0.341 0.000 1.292 334 M HN 0.534 nan 8.290 nan 0.000 0.415 335 F N 1.171 120.730 119.950 -0.652 0.000 2.063 335 F HA -0.316 4.211 4.527 -0.000 0.000 0.297 335 F C 1.848 177.323 175.800 -0.542 0.000 1.099 335 F CA 2.011 59.341 58.000 -1.117 0.000 1.220 335 F CB -0.514 37.772 39.000 -1.190 0.000 0.972 335 F HN 0.022 nan 8.300 nan 0.000 0.487 336 L N -0.283 120.651 121.223 -0.483 0.000 2.156 336 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 336 L C 2.824 179.463 176.870 -0.386 0.000 1.095 336 L CA 1.019 55.544 54.840 -0.526 0.000 0.770 336 L CB -1.458 40.417 42.059 -0.307 0.000 0.914 336 L HN 0.385 nan 8.230 nan 0.000 0.439 337 G N -0.339 108.334 108.800 -0.210 0.000 2.446 337 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 337 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 337 G C 1.435 176.227 174.900 -0.179 0.000 1.168 337 G CA 0.540 45.575 45.100 -0.107 0.000 0.771 337 G HN 0.371 nan 8.290 nan 0.000 0.551 338 E N -0.022 120.052 120.200 -0.209 0.000 2.110 338 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 338 E C 2.575 178.955 176.600 -0.366 0.000 0.988 338 E CA 0.506 56.749 56.400 -0.262 0.000 0.804 338 E CB -0.193 29.419 29.700 -0.146 0.000 0.745 338 E HN 0.399 nan 8.360 nan 0.000 0.458 339 L N 0.929 121.839 121.223 -0.521 0.000 2.191 339 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 339 L C 2.622 179.225 176.870 -0.446 0.000 1.103 339 L CA 1.099 55.626 54.840 -0.521 0.000 0.769 339 L CB -0.428 41.232 42.059 -0.665 0.000 0.908 339 L HN 0.179 nan 8.230 nan 0.000 0.438 340 S N -0.336 115.036 115.700 -0.547 0.000 2.453 340 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 340 S C 1.834 176.245 174.600 -0.316 0.000 1.005 340 S CA 0.477 58.217 58.200 -0.766 0.000 0.949 340 S CB -0.374 62.244 63.200 -0.969 0.000 0.774 340 S HN 0.405 nan 8.310 nan 0.000 0.510 341 L N 0.725 121.798 121.223 -0.250 0.000 2.217 341 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 341 L C 2.313 179.146 176.870 -0.062 0.000 1.107 341 L CA 0.600 55.349 54.840 -0.153 0.000 0.783 341 L CB -0.474 41.443 42.059 -0.237 0.000 0.919 341 L HN 0.308 nan 8.230 nan 0.000 0.442 342 I N -0.611 119.913 120.570 -0.076 0.000 2.439 342 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 342 I C 0.207 176.376 176.117 0.086 0.000 1.139 342 I CA 1.195 62.492 61.300 -0.006 0.000 1.438 342 I CB -0.555 37.395 38.000 -0.085 0.000 1.085 342 I HN 0.212 nan 8.210 nan 0.000 0.427 343 D N 1.335 121.813 120.400 0.131 0.000 2.462 343 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 343 D C 1.092 177.511 176.300 0.199 0.000 1.117 343 D CA -0.019 54.102 54.000 0.202 0.000 0.900 343 D CB 1.933 42.915 40.800 0.304 0.000 1.039 343 D HN -0.009 nan 8.370 nan 0.000 0.516 344 A N 2.062 124.938 122.820 0.093 0.000 2.019 344 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 344 A C 0.994 178.564 177.584 -0.024 0.000 1.164 344 A CA 1.090 53.147 52.037 0.033 0.000 0.644 344 A CB 0.072 19.038 19.000 -0.057 0.000 0.805 344 A HN 0.356 nan 8.150 nan 0.000 0.449 345 D N -1.155 119.223 120.400 -0.036 0.000 2.392 345 D HA 0.372 5.012 4.640 -0.000 0.000 0.228 345 D C -1.911 174.329 176.300 -0.100 0.000 1.074 345 D CA -2.078 51.868 54.000 -0.090 0.000 0.838 345 D CB 1.580 42.327 40.800 -0.088 0.000 1.067 345 D HN 0.084 nan 8.370 nan 0.000 0.511 346 P HA 0.036 nan 4.420 nan 0.000 0.259 346 P C 0.670 177.788 177.300 -0.303 0.000 1.233 346 P CA 0.133 63.034 63.100 -0.331 0.000 0.827 346 P CB 0.178 31.640 31.700 -0.395 0.000 1.154 347 Y N -0.421 119.916 120.300 0.062 0.000 2.571 347 Y HA -0.021 4.529 4.550 -0.000 0.000 0.294 347 Y C 2.100 178.031 175.900 0.052 0.000 1.141 347 Y CA 0.250 58.434 58.100 0.139 0.000 1.308 347 Y CB -0.947 37.583 38.460 0.118 0.000 1.002 347 Y HN -0.143 nan 8.280 nan 0.000 0.551 348 L N 0.954 122.217 121.223 0.067 0.000 2.191 348 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 348 L C 2.212 179.049 176.870 -0.055 0.000 1.103 348 L CA 1.607 56.460 54.840 0.021 0.000 0.769 348 L CB -0.680 41.365 42.059 -0.023 0.000 0.908 348 L HN 0.296 nan 8.230 nan 0.000 0.438 349 K N -2.379 117.892 120.400 -0.214 0.000 2.487 349 K HA -0.055 4.265 4.320 -0.000 0.000 0.192 349 K C -0.505 175.871 176.600 -0.373 0.000 1.027 349 K CA 0.187 56.269 56.287 -0.341 0.000 1.054 349 K CB -0.078 32.139 32.500 -0.472 0.000 0.824 349 K HN 0.085 nan 8.250 nan 0.000 0.510 350 Y N 1.351 121.654 120.300 0.005 0.000 2.409 350 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 350 Y C 0.213 176.112 175.900 -0.001 0.000 1.033 350 Y CA -1.393 56.703 58.100 -0.006 0.000 1.094 350 Y CB 1.280 39.754 38.460 0.023 0.000 1.210 350 Y HN -0.191 nan 8.280 nan 0.000 0.456 351 L N 4.943 126.245 121.223 0.131 0.000 2.397 351 L HA 0.190 4.530 4.340 -0.000 0.000 0.271 351 L C -1.415 175.456 176.870 0.001 0.000 1.148 351 L CA -1.550 53.318 54.840 0.047 0.000 0.825 351 L CB 0.609 42.671 42.059 0.005 0.000 1.117 351 L HN 0.458 nan 8.230 nan 0.000 0.456 352 P HA -0.258 nan 4.420 nan 0.000 0.218 352 P C 1.540 178.719 177.300 -0.201 0.000 1.152 352 P CA 1.765 64.871 63.100 0.011 0.000 0.857 352 P CB 0.125 31.926 31.700 0.169 0.000 0.787 353 S N -2.061 113.291 115.700 -0.580 0.000 2.406 353 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 353 S C 1.961 176.477 174.600 -0.140 0.000 1.020 353 S CA 1.075 58.779 58.200 -0.826 0.000 0.965 353 S CB -1.450 61.112 63.200 -1.063 0.000 0.798 353 S HN -0.030 nan 8.310 nan 0.000 0.488 354 V N 2.066 121.860 119.914 -0.200 0.000 2.323 354 V HA -0.016 4.104 4.120 -0.000 0.000 0.244 354 V C 2.464 178.417 176.094 -0.235 0.000 1.041 354 V CA 1.597 63.686 62.300 -0.351 0.000 1.025 354 V CB -0.623 30.984 31.823 -0.360 0.000 0.656 354 V HN 0.476 nan 8.190 nan 0.000 0.451 355 I N 0.634 121.125 120.570 -0.131 0.000 2.179 355 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 355 I C 2.682 178.785 176.117 -0.024 0.000 1.088 355 I CA 1.575 62.821 61.300 -0.089 0.000 1.357 355 I CB -0.652 37.330 38.000 -0.029 0.000 1.051 355 I HN 0.293 nan 8.210 nan 0.000 0.409 356 A N 1.016 123.849 122.820 0.022 0.000 1.978 356 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 356 A C 2.410 180.230 177.584 0.394 0.000 1.170 356 A CA 1.974 54.083 52.037 0.121 0.000 0.636 356 A CB -1.385 17.588 19.000 -0.045 0.000 0.810 356 A HN 0.489 nan 8.150 nan 0.000 0.448 357 G N -0.516 108.483 108.800 0.331 0.000 2.433 357 G HA2 0.009 3.969 3.960 -0.000 0.000 0.216 357 G HA3 0.009 3.969 3.960 -0.000 0.000 0.216 357 G C 1.805 176.689 174.900 -0.027 0.000 1.186 357 G CA 1.472 46.610 45.100 0.064 0.000 0.779 357 G HN 0.819 nan 8.290 nan 0.000 0.543 358 A N 1.118 123.872 122.820 -0.111 0.000 1.908 358 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 358 A C 2.771 180.426 177.584 0.118 0.000 1.181 358 A CA 2.478 54.483 52.037 -0.053 0.000 0.627 358 A CB -0.759 18.158 19.000 -0.139 0.000 0.818 358 A HN 0.865 nan 8.150 nan 0.000 0.445 359 A N -1.883 121.022 122.820 0.141 0.000 2.014 359 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 359 A C 1.967 179.732 177.584 0.301 0.000 1.163 359 A CA 1.381 53.515 52.037 0.162 0.000 0.652 359 A CB -0.533 18.528 19.000 0.102 0.000 0.808 359 A HN 0.673 nan 8.150 nan 0.000 0.449 360 F N -0.177 119.964 119.950 0.319 0.000 2.219 360 F HA -0.008 4.519 4.527 -0.000 0.000 0.294 360 F C 2.153 178.187 175.800 0.389 0.000 1.086 360 F CA 1.756 60.016 58.000 0.433 0.000 1.330 360 F CB -0.480 38.895 39.000 0.625 0.000 1.047 360 F HN 0.461 nan 8.300 nan 0.000 0.495 361 H N -0.001 119.274 119.070 0.342 0.000 2.319 361 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 361 H C 2.020 177.399 175.328 0.086 0.000 1.092 361 H CA 2.514 58.676 56.048 0.190 0.000 1.302 361 H CB -0.572 29.301 29.762 0.185 0.000 1.373 361 H HN 0.328 nan 8.280 nan 0.000 0.497 362 L N 0.323 121.552 121.223 0.009 0.000 2.072 362 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 362 L C 2.482 179.379 176.870 0.044 0.000 1.079 362 L CA 1.840 56.690 54.840 0.017 0.000 0.752 362 L CB -1.280 40.880 42.059 0.168 0.000 0.906 362 L HN 0.432 nan 8.230 nan 0.000 0.436 363 A N -0.896 121.937 122.820 0.021 0.000 1.933 363 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 363 A C 2.227 179.745 177.584 -0.109 0.000 1.175 363 A CA 1.825 53.856 52.037 -0.009 0.000 0.628 363 A CB -0.830 18.185 19.000 0.025 0.000 0.814 363 A HN 0.438 nan 8.150 nan 0.000 0.444 364 L N -2.022 119.054 121.223 -0.243 0.000 2.056 364 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 364 L C 2.327 179.115 176.870 -0.136 0.000 1.078 364 L CA 1.951 56.625 54.840 -0.277 0.000 0.749 364 L CB -0.697 41.104 42.059 -0.430 0.000 0.901 364 L HN 0.537 nan 8.230 nan 0.000 0.433 365 Y N -0.257 119.869 120.300 -0.290 0.000 2.200 365 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 365 Y C 2.404 178.232 175.900 -0.119 0.000 1.137 365 Y CA 2.120 60.078 58.100 -0.238 0.000 1.163 365 Y CB -0.632 37.598 38.460 -0.383 0.000 0.988 365 Y HN 0.191 nan 8.280 nan 0.000 0.518 366 T N -0.664 113.816 114.554 -0.124 0.000 2.737 366 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 366 T C 2.053 176.673 174.700 -0.133 0.000 1.038 366 T CA 1.707 63.733 62.100 -0.122 0.000 1.144 366 T CB -0.706 68.221 68.868 0.097 0.000 0.866 366 T HN 0.165 nan 8.240 nan 0.000 0.434 367 V N 1.870 121.726 119.914 -0.096 0.000 2.273 367 V HA -0.065 4.055 4.120 -0.000 0.000 0.242 367 V C 2.806 178.838 176.094 -0.103 0.000 1.035 367 V CA 2.018 64.266 62.300 -0.086 0.000 1.013 367 V CB -0.809 30.969 31.823 -0.075 0.000 0.652 367 V HN 0.700 nan 8.190 nan 0.000 0.452 368 T N -3.620 110.868 114.554 -0.109 0.000 3.010 368 T HA 0.377 4.727 4.350 -0.000 0.000 0.257 368 T C 1.510 176.157 174.700 -0.090 0.000 1.020 368 T CA 0.978 63.026 62.100 -0.087 0.000 0.938 368 T CB 0.933 69.762 68.868 -0.065 0.000 1.049 368 T HN 0.961 nan 8.240 nan 0.000 0.522 369 G N 1.304 110.019 108.800 -0.141 0.000 2.179 369 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 369 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 369 G C -0.016 174.917 174.900 0.054 0.000 0.977 369 G CA 0.327 45.346 45.100 -0.135 0.000 0.641 369 G HN 0.693 nan 8.290 nan 0.000 0.533 370 Q N 0.027 119.849 119.800 0.037 0.000 2.318 370 Q HA 0.693 5.033 4.340 -0.000 0.000 0.222 370 Q C 0.047 176.117 176.000 0.116 0.000 1.003 370 Q CA 0.162 56.010 55.803 0.075 0.000 0.936 370 Q CB 1.196 29.952 28.738 0.030 0.000 1.204 370 Q HN 0.254 nan 8.270 nan 0.000 0.524 371 S N -0.733 115.061 115.700 0.155 0.000 2.667 371 S HA 0.261 4.731 4.470 -0.000 0.000 0.292 371 S C -1.452 173.364 174.600 0.360 0.000 1.126 371 S CA -0.801 57.574 58.200 0.292 0.000 0.881 371 S CB 0.814 64.210 63.200 0.328 0.000 1.132 371 S HN 0.639 nan 8.310 nan 0.000 0.492 372 W N 4.125 125.628 121.300 0.339 0.000 2.595 372 W HA -0.024 4.637 4.660 0.000 0.000 0.362 372 W C -2.665 173.938 176.519 0.141 0.000 1.109 372 W CA -0.426 57.052 57.345 0.221 0.000 1.150 372 W CB -0.316 29.196 29.460 0.087 0.000 1.185 372 W HN 0.328 nan 8.180 nan 0.000 0.587 373 P HA -0.104 nan 4.420 nan 0.000 0.269 373 P C 0.635 177.751 177.300 -0.308 0.000 1.215 373 P CA 0.369 63.351 63.100 -0.197 0.000 0.780 373 P CB 0.709 32.312 31.700 -0.162 0.000 0.898 374 E N 1.825 121.947 120.200 -0.130 0.000 2.058 374 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 374 E C 1.718 178.231 176.600 -0.144 0.000 0.997 374 E CA 2.250 58.593 56.400 -0.095 0.000 0.801 374 E CB -0.737 28.946 29.700 -0.028 0.000 0.746 374 E HN 0.446 nan 8.360 nan 0.000 0.450 375 S N -0.287 115.337 115.700 -0.127 0.000 2.440 375 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 375 S C 1.926 176.360 174.600 -0.277 0.000 1.010 375 S CA 1.221 59.372 58.200 -0.082 0.000 0.972 375 S CB -0.409 62.861 63.200 0.117 0.000 0.774 375 S HN 0.333 nan 8.310 nan 0.000 0.501 376 L N -0.311 120.573 121.223 -0.564 0.000 2.446 376 L HA 0.270 4.610 4.340 -0.000 0.000 0.219 376 L C 2.093 178.729 176.870 -0.389 0.000 1.116 376 L CA 0.198 54.537 54.840 -0.835 0.000 0.844 376 L CB -0.312 40.775 42.059 -1.620 0.000 0.970 376 L HN 0.250 nan 8.230 nan 0.000 0.457 377 I N -0.253 120.196 120.570 -0.202 0.000 2.202 377 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 377 I C 2.643 178.758 176.117 -0.003 0.000 1.091 377 I CA 1.374 62.716 61.300 0.069 0.000 1.368 377 I CB -0.258 37.802 38.000 0.099 0.000 1.058 377 I HN 0.104 nan 8.210 nan 0.000 0.410 378 R N 0.348 120.817 120.500 -0.051 0.000 2.096 378 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 378 R C 2.304 178.577 176.300 -0.044 0.000 1.127 378 R CA 1.335 57.415 56.100 -0.033 0.000 0.968 378 R CB -0.368 29.917 30.300 -0.024 0.000 0.861 378 R HN 0.342 nan 8.270 nan 0.000 0.440 379 K N 0.359 120.693 120.400 -0.109 0.000 1.991 379 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 379 K C 2.136 178.674 176.600 -0.104 0.000 1.045 379 K CA 1.923 58.124 56.287 -0.144 0.000 0.937 379 K CB 0.013 32.341 32.500 -0.287 0.000 0.720 379 K HN 0.252 nan 8.250 nan 0.000 0.438 380 T N -3.754 110.736 114.554 -0.107 0.000 3.031 380 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 380 T C 1.369 175.922 174.700 -0.245 0.000 1.060 380 T CA 0.820 62.882 62.100 -0.063 0.000 1.135 380 T CB 0.253 69.120 68.868 -0.001 0.000 0.896 380 T HN 0.431 nan 8.240 nan 0.000 0.472 381 G N 0.626 109.363 108.800 -0.104 0.000 2.143 381 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 381 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 381 G C -0.307 174.588 174.900 -0.007 0.000 0.981 381 G CA 0.112 45.170 45.100 -0.070 0.000 0.665 381 G HN 0.594 nan 8.290 nan 0.000 0.528 382 Y N 1.692 122.062 120.300 0.116 0.000 2.313 382 Y HA 0.588 5.138 4.550 0.000 0.000 0.332 382 Y C 1.196 177.108 175.900 0.020 0.000 1.071 382 Y CA -0.762 57.335 58.100 -0.004 0.000 1.169 382 Y CB 1.279 39.638 38.460 -0.168 0.000 1.192 382 Y HN 0.313 nan 8.280 nan 0.000 0.487 383 T N -0.162 114.454 114.554 0.104 0.000 2.943 383 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 383 T C 0.887 175.493 174.700 -0.156 0.000 1.015 383 T CA -0.839 61.283 62.100 0.036 0.000 1.042 383 T CB 1.268 70.159 68.868 0.038 0.000 1.055 383 T HN 0.458 nan 8.240 nan 0.000 0.500 384 L N 0.731 121.867 121.223 -0.144 0.000 2.189 384 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 384 L C 2.550 179.274 176.870 -0.243 0.000 1.097 384 L CA 1.725 56.398 54.840 -0.278 0.000 0.764 384 L CB -0.949 40.990 42.059 -0.200 0.000 0.900 384 L HN 0.905 nan 8.230 nan 0.000 0.436 385 E N -1.299 118.813 120.200 -0.147 0.000 2.072 385 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 385 E C 2.239 178.763 176.600 -0.127 0.000 0.982 385 E CA 1.193 57.524 56.400 -0.115 0.000 0.803 385 E CB 0.129 29.791 29.700 -0.063 0.000 0.755 385 E HN 0.662 nan 8.360 nan 0.000 0.453 386 S N 0.498 116.120 115.700 -0.129 0.000 2.387 386 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 386 S C 2.039 176.491 174.600 -0.247 0.000 1.026 386 S CA 0.480 58.598 58.200 -0.136 0.000 0.972 386 S CB -0.486 62.678 63.200 -0.061 0.000 0.814 386 S HN 0.226 nan 8.310 nan 0.000 0.477 387 L N 1.010 122.019 121.223 -0.357 0.000 2.549 387 L HA 0.077 4.417 4.340 -0.000 0.000 0.229 387 L C 2.535 179.203 176.870 -0.337 0.000 1.158 387 L CA 0.725 55.295 54.840 -0.449 0.000 0.842 387 L CB -0.429 41.269 42.059 -0.602 0.000 0.952 387 L HN 0.337 nan 8.230 nan 0.000 0.452 388 K N 1.384 121.635 120.400 -0.248 0.000 1.991 388 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 388 K C -0.577 175.939 176.600 -0.140 0.000 1.049 388 K CA 1.717 57.895 56.287 -0.181 0.000 0.932 388 K CB -1.073 31.348 32.500 -0.131 0.000 0.717 388 K HN 0.061 nan 8.250 nan 0.000 0.441 389 P HA -0.149 nan 4.420 nan 0.000 0.216 389 P C 1.320 178.546 177.300 -0.125 0.000 1.150 389 P CA 1.103 64.183 63.100 -0.034 0.000 0.837 389 P CB -0.091 31.654 31.700 0.075 0.000 0.786 390 C N -1.585 117.478 119.300 -0.395 0.000 2.446 390 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 390 C C 2.407 177.222 174.990 -0.292 0.000 1.366 390 C CA 0.238 58.813 59.018 -0.739 0.000 1.763 390 C CB -2.034 25.088 27.740 -1.030 0.000 1.929 390 C HN 0.078 nan 8.230 nan 0.000 0.509 391 L N 0.606 121.706 121.223 -0.205 0.000 2.156 391 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 391 L C 2.373 179.256 176.870 0.021 0.000 1.095 391 L CA 1.862 56.653 54.840 -0.082 0.000 0.770 391 L CB -0.613 41.365 42.059 -0.135 0.000 0.914 391 L HN 0.237 nan 8.230 nan 0.000 0.439 392 M N -1.203 118.398 119.600 0.002 0.000 2.099 392 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 392 M C 1.888 178.253 176.300 0.109 0.000 1.067 392 M CA 1.413 56.756 55.300 0.071 0.000 1.124 392 M CB -1.217 31.402 32.600 0.032 0.000 1.353 392 M HN 0.189 nan 8.290 nan 0.000 0.410 393 D N 0.459 120.898 120.400 0.064 0.000 2.097 393 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 393 D C 2.062 178.495 176.300 0.221 0.000 0.984 393 D CA 0.966 55.010 54.000 0.074 0.000 0.826 393 D CB -0.289 40.484 40.800 -0.044 0.000 0.973 393 D HN 0.148 nan 8.370 nan 0.000 0.460 394 L N 0.426 121.812 121.223 0.272 0.000 2.131 394 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 394 L C 2.167 179.195 176.870 0.264 0.000 1.092 394 L CA 1.625 56.622 54.840 0.262 0.000 0.759 394 L CB -0.623 41.511 42.059 0.126 0.000 0.903 394 L HN 0.084 nan 8.230 nan 0.000 0.435 395 H N -0.903 118.261 119.070 0.156 0.000 2.293 395 H HA -0.147 4.409 4.556 0.000 0.000 0.300 395 H C 2.118 177.547 175.328 0.168 0.000 1.082 395 H CA 2.032 58.187 56.048 0.178 0.000 1.308 395 H CB 0.040 29.873 29.762 0.119 0.000 1.375 395 H HN 0.326 nan 8.280 nan 0.000 0.495 396 Q N -0.227 119.584 119.800 0.018 0.000 2.061 396 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 396 Q C 2.421 178.454 176.000 0.055 0.000 0.984 396 Q CA 1.968 57.745 55.803 -0.044 0.000 0.846 396 Q CB -0.963 27.782 28.738 0.011 0.000 0.902 396 Q HN 0.520 nan 8.270 nan 0.000 0.421 397 T N 1.214 115.855 114.554 0.145 0.000 2.699 397 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 397 T C 1.567 176.370 174.700 0.171 0.000 1.036 397 T CA 1.486 63.687 62.100 0.168 0.000 1.147 397 T CB -0.424 68.566 68.868 0.204 0.000 0.862 397 T HN 0.255 nan 8.240 nan 0.000 0.446 398 Y N 1.558 121.879 120.300 0.034 0.000 2.145 398 Y HA -0.004 4.546 4.550 -0.000 0.000 0.286 398 Y C 2.084 178.019 175.900 0.058 0.000 1.145 398 Y CA 0.668 58.808 58.100 0.067 0.000 1.148 398 Y CB -0.895 37.639 38.460 0.124 0.000 0.981 398 Y HN 0.180 nan 8.280 nan 0.000 0.507 399 L N -0.211 121.058 121.223 0.077 0.000 2.093 399 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 399 L C 2.000 178.882 176.870 0.020 0.000 1.085 399 L CA 1.633 56.435 54.840 -0.063 0.000 0.755 399 L CB -0.318 41.627 42.059 -0.189 0.000 0.904 399 L HN 0.044 nan 8.230 nan 0.000 0.435 400 K N -0.498 119.941 120.400 0.066 0.000 2.404 400 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 400 K C 1.943 178.631 176.600 0.146 0.000 1.023 400 K CA 0.424 56.763 56.287 0.086 0.000 1.094 400 K CB 0.232 32.779 32.500 0.078 0.000 0.841 400 K HN 0.165 nan 8.250 nan 0.000 0.523 401 A N 2.655 125.582 122.820 0.178 0.000 1.917 401 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 401 A C -0.564 177.139 177.584 0.198 0.000 1.182 401 A CA 1.300 53.455 52.037 0.198 0.000 0.633 401 A CB -1.239 17.909 19.000 0.248 0.000 0.819 401 A HN 0.148 nan 8.150 nan 0.000 0.448 402 P HA -0.082 nan 4.420 nan 0.000 0.222 402 P C 0.756 178.127 177.300 0.117 0.000 1.147 402 P CA 1.081 64.262 63.100 0.135 0.000 0.790 402 P CB -0.006 31.755 31.700 0.101 0.000 0.780 403 Q N -2.298 117.570 119.800 0.113 0.000 2.320 403 Q HA 0.041 4.381 4.340 -0.000 0.000 0.201 403 Q C 0.577 176.633 176.000 0.093 0.000 0.910 403 Q CA 0.015 55.868 55.803 0.084 0.000 0.946 403 Q CB -0.598 28.171 28.738 0.052 0.000 1.062 403 Q HN 0.411 nan 8.270 nan 0.000 0.503 404 H N -0.573 118.529 119.070 0.054 0.000 2.690 404 H HA 0.170 4.726 4.556 0.000 0.000 0.365 404 H C 0.834 176.190 175.328 0.047 0.000 1.142 404 H CA 0.524 56.601 56.048 0.049 0.000 1.417 404 H CB 1.354 31.148 29.762 0.053 0.000 1.446 404 H HN 0.245 nan 8.280 nan 0.000 0.599 405 A N 4.054 126.798 122.820 -0.127 0.000 1.972 405 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 405 A C 0.801 178.484 177.584 0.164 0.000 1.169 405 A CA 1.097 53.139 52.037 0.007 0.000 0.635 405 A CB 0.056 19.014 19.000 -0.071 0.000 0.810 405 A HN 0.660 nan 8.150 nan 0.000 0.446 406 Q N -0.920 119.117 119.800 0.395 0.000 2.282 406 Q HA 0.527 4.867 4.340 -0.000 0.000 0.260 406 Q C 0.022 176.138 176.000 0.194 0.000 0.964 406 Q CA -0.190 55.776 55.803 0.272 0.000 0.880 406 Q CB 1.657 30.541 28.738 0.244 0.000 1.286 406 Q HN 0.309 nan 8.270 nan 0.000 0.445 407 Q N 0.260 120.140 119.800 0.134 0.000 2.113 407 Q HA 0.204 4.544 4.340 -0.000 0.000 0.225 407 Q C 0.597 176.664 176.000 0.112 0.000 0.786 407 Q CA 0.116 55.992 55.803 0.121 0.000 0.989 407 Q CB 0.976 29.785 28.738 0.118 0.000 1.174 407 Q HN 0.565 nan 8.270 nan 0.000 0.470 408 S N 0.945 116.704 115.700 0.099 0.000 2.419 408 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 408 S C 1.924 176.593 174.600 0.114 0.000 1.016 408 S CA 0.785 59.040 58.200 0.093 0.000 0.974 408 S CB -0.003 63.244 63.200 0.078 0.000 0.786 408 S HN 0.323 nan 8.310 nan 0.000 0.492 409 I N 1.074 121.717 120.570 0.123 0.000 2.233 409 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 409 I C 2.697 179.071 176.117 0.428 0.000 1.093 409 I CA 1.025 62.458 61.300 0.222 0.000 1.380 409 I CB -0.295 37.730 38.000 0.042 0.000 1.067 409 I HN 0.155 nan 8.210 nan 0.000 0.413 410 R N 0.694 121.416 120.500 0.371 0.000 2.080 410 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 410 R C 2.289 178.722 176.300 0.221 0.000 1.137 410 R CA 1.406 57.728 56.100 0.371 0.000 0.943 410 R CB -0.266 30.193 30.300 0.265 0.000 0.846 410 R HN 0.318 nan 8.270 nan 0.000 0.431 411 E N 0.710 121.010 120.200 0.166 0.000 2.110 411 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 411 E C 1.780 178.441 176.600 0.101 0.000 0.988 411 E CA 1.027 57.493 56.400 0.111 0.000 0.804 411 E CB -0.159 29.593 29.700 0.087 0.000 0.745 411 E HN 0.315 nan 8.360 nan 0.000 0.458 412 K N 0.143 120.610 120.400 0.112 0.000 2.032 412 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 412 K C 1.225 177.825 176.600 0.000 0.000 1.048 412 K CA 1.228 57.534 56.287 0.031 0.000 0.927 412 K CB -0.204 32.270 32.500 -0.043 0.000 0.712 412 K HN 0.102 nan 8.250 nan 0.000 0.441 413 Y N 0.869 121.197 120.300 0.045 0.000 2.496 413 Y HA 0.109 4.659 4.550 -0.000 0.000 0.313 413 Y C 1.119 177.013 175.900 -0.010 0.000 1.184 413 Y CA 0.224 58.324 58.100 -0.000 0.000 1.275 413 Y CB 0.419 38.792 38.460 -0.145 0.000 1.103 413 Y HN 0.055 nan 8.280 nan 0.000 0.513 414 K N -0.662 119.806 120.400 0.113 0.000 2.352 414 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 414 K C 0.609 177.242 176.600 0.055 0.000 1.038 414 K CA -0.139 56.187 56.287 0.065 0.000 1.023 414 K CB 0.175 32.703 32.500 0.046 0.000 0.840 414 K HN 0.083 nan 8.250 nan 0.000 0.519 415 N N 1.399 120.140 118.700 0.069 0.000 2.345 415 N HA -0.089 4.651 4.740 -0.000 0.000 0.243 415 N C 0.931 176.411 175.510 -0.049 0.000 1.246 415 N CA 0.356 53.408 53.050 0.004 0.000 0.863 415 N CB 1.078 39.562 38.487 -0.004 0.000 1.096 415 N HN 0.106 nan 8.380 nan 0.000 0.446 416 S N 3.015 118.651 115.700 -0.108 0.000 2.399 416 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 416 S C 1.658 176.056 174.600 -0.337 0.000 1.022 416 S CA 1.100 59.202 58.200 -0.164 0.000 0.983 416 S CB -0.154 62.966 63.200 -0.133 0.000 0.803 416 S HN 0.722 nan 8.310 nan 0.000 0.480 417 K N 0.187 120.354 120.400 -0.389 0.000 2.147 417 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 417 K C 0.285 176.466 176.600 -0.699 0.000 1.049 417 K CA 1.175 57.112 56.287 -0.582 0.000 0.936 417 K CB -0.161 31.951 32.500 -0.647 0.000 0.722 417 K HN 0.572 nan 8.250 nan 0.000 0.446 418 Y N 0.075 120.259 120.300 -0.194 0.000 2.708 418 Y HA 0.158 4.708 4.550 -0.000 0.000 0.287 418 Y C -0.385 175.592 175.900 0.129 0.000 1.145 418 Y CA -0.357 57.754 58.100 0.018 0.000 1.249 418 Y CB -0.409 38.039 38.460 -0.020 0.000 1.152 418 Y HN 0.199 nan 8.280 nan 0.000 0.532 419 H N -1.638 117.482 119.070 0.084 0.000 3.100 419 H HA -0.232 4.324 4.556 -0.000 0.000 0.271 419 H C 1.840 177.196 175.328 0.047 0.000 1.116 419 H CA 0.951 57.028 56.048 0.049 0.000 1.177 419 H CB -1.516 28.273 29.762 0.045 0.000 1.294 419 H HN 0.567 nan 8.280 nan 0.000 0.334 420 G N -0.564 108.316 108.800 0.134 0.000 2.198 420 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 420 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 420 G C 1.244 176.169 174.900 0.042 0.000 1.025 420 G CA 1.059 46.205 45.100 0.077 0.000 0.769 420 G HN 1.168 nan 8.290 nan 0.000 0.507 421 V N -1.332 118.618 119.914 0.060 0.000 2.568 421 V HA -0.138 3.982 4.120 -0.000 0.000 0.253 421 V C 2.830 178.778 176.094 -0.245 0.000 1.072 421 V CA 2.801 65.072 62.300 -0.047 0.000 1.084 421 V CB -0.916 30.897 31.823 -0.017 0.000 0.676 421 V HN 1.320 nan 8.190 nan 0.000 0.469 422 S N 0.824 116.280 115.700 -0.406 0.000 2.423 422 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 422 S C 1.824 176.308 174.600 -0.193 0.000 1.014 422 S CA 1.621 59.441 58.200 -0.632 0.000 0.965 422 S CB -0.832 62.011 63.200 -0.596 0.000 0.785 422 S HN 0.608 nan 8.310 nan 0.000 0.495 423 L N 0.939 122.110 121.223 -0.086 0.000 2.552 423 L HA 0.240 4.580 4.340 -0.000 0.000 0.227 423 L C 0.852 177.722 176.870 0.000 0.000 1.146 423 L CA 0.013 54.843 54.840 -0.018 0.000 0.858 423 L CB -0.506 41.552 42.059 -0.002 0.000 0.969 423 L HN 0.289 nan 8.230 nan 0.000 0.451 424 L N -0.300 120.924 121.223 0.002 0.000 2.474 424 L HA 0.014 4.354 4.340 -0.000 0.000 0.259 424 L C -0.003 176.889 176.870 0.036 0.000 1.232 424 L CA 0.071 54.927 54.840 0.027 0.000 0.821 424 L CB 0.070 42.160 42.059 0.051 0.000 1.108 424 L HN 0.150 nan 8.230 nan 0.000 0.495 425 N N 0.459 119.156 118.700 -0.005 0.000 2.399 425 N HA 0.359 5.099 4.740 -0.000 0.000 0.295 425 N C -2.469 172.928 175.510 -0.189 0.000 1.048 425 N CA -1.239 51.769 53.050 -0.070 0.000 0.886 425 N CB 1.073 39.525 38.487 -0.058 0.000 1.185 425 N HN 0.430 nan 8.380 nan 0.000 0.487 426 P HA 0.183 nan 4.420 nan 0.000 0.272 426 P C -2.583 174.563 177.300 -0.255 0.000 1.223 426 P CA -0.896 61.761 63.100 -0.738 0.000 0.784 426 P CB -0.132 31.024 31.700 -0.906 0.000 0.923 427 P HA 0.035 nan 4.420 nan 0.000 0.269 427 P C 0.973 178.365 177.300 0.154 0.000 1.215 427 P CA -0.013 63.117 63.100 0.051 0.000 0.780 427 P CB 0.462 32.250 31.700 0.147 0.000 0.898 428 E N 0.305 120.573 120.200 0.113 0.000 2.060 428 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 428 E C 0.197 176.930 176.600 0.221 0.000 0.974 428 E CA 0.656 57.128 56.400 0.121 0.000 0.808 428 E CB -0.305 29.430 29.700 0.059 0.000 0.768 428 E HN 0.520 nan 8.360 nan 0.000 0.453 429 T N -2.294 112.368 114.554 0.180 0.000 2.887 429 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 429 T C 0.478 175.218 174.700 0.066 0.000 1.087 429 T CA -0.919 61.263 62.100 0.136 0.000 1.009 429 T CB 1.614 70.536 68.868 0.090 0.000 1.203 429 T HN 0.108 nan 8.240 nan 0.000 0.518 430 L N -0.062 121.116 121.223 -0.076 0.000 2.781 430 L HA 0.360 4.700 4.340 -0.000 0.000 0.245 430 L C 0.220 176.944 176.870 -0.243 0.000 1.118 430 L CA -0.415 54.281 54.840 -0.240 0.000 0.918 430 L CB -0.403 41.444 42.059 -0.353 0.000 1.246 430 L HN 0.849 nan 8.230 nan 0.000 0.526 431 N N 0.284 118.929 118.700 -0.091 0.000 2.754 431 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 431 N C -0.332 175.124 175.510 -0.089 0.000 1.093 431 N CA 0.270 53.283 53.050 -0.062 0.000 0.699 431 N CB -0.910 37.560 38.487 -0.027 0.000 1.016 431 N HN 0.102 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.164 121.223 -0.099 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 432 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502