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 1q88_1_A DATA FIRST_RESID 148 DATA SEQUENCE MCIGNSTPNE QETFRAKVDE IWFRLTQKTD GTVMRDFLIE KAAEYFKQPE DATA SEQUENCE QPKQNAIEVI SAIMAPQEEQ TKSKADLYKF LAMFGPYETI MLKIASLLLI DATA SEQUENCE SNNKGHWLTF DPQAEKNANN QRDSISGWFD QNEPNCLILK TPTGIRKIWN DATA SEQUENCE KPLIEATGQY LMDENGEKYD SWDKYFEMKP IXXXLTAYPT FA 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.264 176.300 -0.059 0.000 1.140 148 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 148 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 149 C N 5.964 125.321 119.300 0.095 0.000 3.006 149 C HA 0.635 5.094 4.460 -0.001 0.000 0.359 149 C C -0.716 174.438 174.990 0.273 0.000 1.103 149 C CA -0.842 58.293 59.018 0.194 0.000 1.286 149 C CB 1.066 28.878 27.740 0.119 0.000 1.694 149 C HN 0.960 nan 8.230 nan 0.000 0.511 150 I N 3.577 124.347 120.570 0.333 0.000 2.752 150 I HA 0.588 4.757 4.170 -0.001 0.000 0.287 150 I C 0.594 176.778 176.117 0.111 0.000 1.188 150 I CA 0.720 62.104 61.300 0.140 0.000 1.427 150 I CB 0.261 38.175 38.000 -0.143 0.000 1.365 150 I HN 0.748 nan 8.210 nan 0.000 0.585 151 G N 3.074 111.963 108.800 0.149 0.000 2.705 151 G HA2 0.219 4.178 3.960 -0.001 0.000 0.299 151 G HA3 0.219 4.178 3.960 -0.001 0.000 0.299 151 G C 0.029 174.824 174.900 -0.175 0.000 1.315 151 G CA -0.810 44.333 45.100 0.071 0.000 1.045 151 G HN 1.066 nan 8.290 nan 0.000 0.517 152 N N -1.527 116.909 118.700 -0.441 0.000 2.710 152 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 152 N C -0.337 174.971 175.510 -0.337 0.000 1.059 152 N CA 0.492 53.147 53.050 -0.657 0.000 0.720 152 N CB -0.537 37.123 38.487 -1.378 0.000 0.983 152 N HN 0.363 nan 8.380 nan 0.000 0.544 153 S N -0.745 114.836 115.700 -0.199 0.000 2.570 153 S HA 0.464 4.934 4.470 -0.001 0.000 0.286 153 S C 0.140 174.692 174.600 -0.080 0.000 1.099 153 S CA -0.566 57.563 58.200 -0.118 0.000 0.913 153 S CB 2.046 65.199 63.200 -0.078 0.000 1.085 153 S HN 0.320 nan 8.310 nan 0.000 0.480 154 T N -0.556 113.965 114.554 -0.056 0.000 2.874 154 T HA 0.385 4.735 4.350 -0.001 0.000 0.281 154 T C -2.191 172.505 174.700 -0.007 0.000 0.994 154 T CA -1.666 60.412 62.100 -0.036 0.000 1.015 154 T CB 0.405 69.254 68.868 -0.031 0.000 1.028 154 T HN 0.154 nan 8.240 nan 0.000 0.523 155 P HA -0.093 nan 4.420 nan 0.000 0.216 155 P C 1.009 178.330 177.300 0.034 0.000 1.153 155 P CA 1.213 64.326 63.100 0.020 0.000 0.858 155 P CB -0.180 31.528 31.700 0.014 0.000 0.789 156 N N -0.509 118.206 118.700 0.025 0.000 2.120 156 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 156 N C 1.625 177.166 175.510 0.051 0.000 1.024 156 N CA 1.145 54.215 53.050 0.034 0.000 0.852 156 N CB -0.702 37.798 38.487 0.022 0.000 1.003 156 N HN 0.285 nan 8.380 nan 0.000 0.424 157 E N 0.699 120.923 120.200 0.040 0.000 2.085 157 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 157 E C 1.944 178.609 176.600 0.109 0.000 0.994 157 E CA 1.071 57.503 56.400 0.054 0.000 0.801 157 E CB -0.106 29.600 29.700 0.010 0.000 0.743 157 E HN 0.488 nan 8.360 nan 0.000 0.453 158 Q N 0.334 120.196 119.800 0.103 0.000 2.084 158 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 158 Q C 2.070 178.198 176.000 0.214 0.000 0.978 158 Q CA 1.099 57.007 55.803 0.174 0.000 0.844 158 Q CB -0.033 28.785 28.738 0.132 0.000 0.898 158 Q HN 0.081 nan 8.270 nan 0.000 0.426 159 E N 0.132 120.415 120.200 0.139 0.000 2.047 159 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 159 E C 1.992 178.663 176.600 0.119 0.000 0.987 159 E CA 1.431 57.899 56.400 0.115 0.000 0.799 159 E CB -0.260 29.483 29.700 0.073 0.000 0.752 159 E HN 0.231 nan 8.360 nan 0.000 0.449 160 T N 0.332 114.958 114.554 0.121 0.000 2.788 160 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 160 T C 1.630 176.418 174.700 0.145 0.000 1.044 160 T CA 1.178 63.345 62.100 0.113 0.000 1.139 160 T CB -0.437 68.493 68.868 0.103 0.000 0.867 160 T HN 0.233 nan 8.240 nan 0.000 0.454 161 F N 1.688 121.660 119.950 0.037 0.000 2.084 161 F HA -0.028 4.499 4.527 -0.000 0.000 0.296 161 F C 2.671 178.496 175.800 0.042 0.000 1.111 161 F CA 1.232 59.238 58.000 0.010 0.000 1.224 161 F CB -0.061 38.922 39.000 -0.029 0.000 0.991 161 F HN -0.123 nan 8.300 nan 0.000 0.471 162 R N 0.496 121.008 120.500 0.020 0.000 2.091 162 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 162 R C 2.328 178.601 176.300 -0.045 0.000 1.136 162 R CA 1.469 57.577 56.100 0.013 0.000 0.959 162 R CB -0.694 29.710 30.300 0.173 0.000 0.856 162 R HN 0.419 nan 8.270 nan 0.000 0.437 163 A N 0.885 123.704 122.820 -0.002 0.000 1.972 163 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 163 A C 2.002 179.580 177.584 -0.010 0.000 1.169 163 A CA 1.255 53.297 52.037 0.007 0.000 0.635 163 A CB -0.360 18.657 19.000 0.029 0.000 0.810 163 A HN 0.126 nan 8.150 nan 0.000 0.446 164 K N -0.090 120.276 120.400 -0.057 0.000 2.057 164 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 164 K C 1.970 178.528 176.600 -0.070 0.000 1.050 164 K CA 1.413 57.674 56.287 -0.043 0.000 0.935 164 K CB -0.718 31.755 32.500 -0.044 0.000 0.715 164 K HN 0.309 nan 8.250 nan 0.000 0.439 165 V N 2.056 121.837 119.914 -0.221 0.000 2.343 165 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 165 V C 1.850 177.983 176.094 0.065 0.000 1.051 165 V CA 1.948 64.169 62.300 -0.132 0.000 1.036 165 V CB -0.411 31.255 31.823 -0.261 0.000 0.654 165 V HN 0.267 nan 8.190 nan 0.000 0.451 166 D N -0.263 120.169 120.400 0.053 0.000 2.123 166 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 166 D C 2.166 178.584 176.300 0.196 0.000 0.992 166 D CA 1.595 55.673 54.000 0.131 0.000 0.833 166 D CB -0.160 40.681 40.800 0.068 0.000 0.954 166 D HN 0.622 nan 8.370 nan 0.000 0.455 167 E N 0.575 120.852 120.200 0.128 0.000 2.051 167 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 167 E C 2.309 179.000 176.600 0.152 0.000 0.991 167 E CA 0.763 57.248 56.400 0.141 0.000 0.799 167 E CB -0.081 29.678 29.700 0.099 0.000 0.748 167 E HN 0.256 nan 8.360 nan 0.000 0.449 168 I N 0.471 121.112 120.570 0.118 0.000 2.439 168 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 168 I C 2.441 178.605 176.117 0.080 0.000 1.139 168 I CA 0.632 61.959 61.300 0.044 0.000 1.438 168 I CB -0.521 37.541 38.000 0.103 0.000 1.085 168 I HN 0.427 nan 8.210 nan 0.000 0.427 169 W N 1.723 123.042 121.300 0.032 0.000 2.388 169 W HA -0.277 4.383 4.660 -0.000 0.000 0.294 169 W C 2.273 178.824 176.519 0.054 0.000 1.212 169 W CA 1.199 58.572 57.345 0.047 0.000 1.271 169 W CB -0.270 29.239 29.460 0.081 0.000 1.126 169 W HN 0.142 nan 8.180 nan 0.000 0.535 170 F N 1.840 121.800 119.950 0.017 0.000 2.163 170 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 170 F C 2.739 178.433 175.800 -0.176 0.000 1.094 170 F CA 2.148 60.097 58.000 -0.086 0.000 1.290 170 F CB -0.908 38.102 39.000 0.017 0.000 1.017 170 F HN -0.248 nan 8.300 nan 0.000 0.483 171 R N 0.110 120.485 120.500 -0.207 0.000 2.241 171 R HA -0.099 4.240 4.340 -0.001 0.000 0.224 171 R C 1.677 177.681 176.300 -0.493 0.000 1.101 171 R CA 1.465 57.343 56.100 -0.369 0.000 0.995 171 R CB -0.185 29.933 30.300 -0.303 0.000 0.870 171 R HN 0.438 nan 8.270 nan 0.000 0.463 172 L N -1.681 119.249 121.223 -0.488 0.000 2.362 172 L HA 0.085 4.424 4.340 -0.001 0.000 0.204 172 L C 2.047 178.695 176.870 -0.370 0.000 1.060 172 L CA 1.093 55.651 54.840 -0.470 0.000 0.827 172 L CB 0.157 41.947 42.059 -0.448 0.000 1.027 172 L HN 0.249 nan 8.230 nan 0.000 0.474 173 T N -5.117 109.117 114.554 -0.533 0.000 3.023 173 T HA 0.112 4.462 4.350 -0.001 0.000 0.253 173 T C 0.939 175.377 174.700 -0.438 0.000 1.038 173 T CA -0.030 61.786 62.100 -0.473 0.000 0.962 173 T CB 0.607 68.935 68.868 -0.901 0.000 1.018 173 T HN 0.128 nan 8.240 nan 0.000 0.521 174 Q N -0.022 119.431 119.800 -0.578 0.000 2.416 174 Q HA -0.145 4.195 4.340 -0.001 0.000 0.235 174 Q C -0.591 175.277 176.000 -0.220 0.000 0.773 174 Q CA 1.227 56.656 55.803 -0.623 0.000 1.286 174 Q CB -1.482 27.043 28.738 -0.355 0.000 1.556 174 Q HN 0.696 nan 8.270 nan 0.000 0.650 175 K N -1.684 118.672 120.400 -0.074 0.000 2.340 175 K HA 0.538 4.857 4.320 -0.001 0.000 0.244 175 K C 0.893 177.788 176.600 0.493 0.000 0.973 175 K CA -0.012 56.408 56.287 0.221 0.000 0.828 175 K CB 1.307 33.900 32.500 0.155 0.000 1.226 175 K HN 0.096 nan 8.250 nan 0.000 0.437 176 T N -2.969 111.849 114.554 0.440 0.000 3.081 176 T HA 0.070 4.420 4.350 -0.001 0.000 0.250 176 T C 0.354 175.290 174.700 0.392 0.000 1.100 176 T CA 0.503 62.841 62.100 0.396 0.000 1.038 176 T CB 0.097 69.050 68.868 0.142 0.000 0.962 176 T HN 0.511 nan 8.240 nan 0.000 0.516 177 D N -0.726 119.943 120.400 0.447 0.000 4.359 177 D HA 0.435 5.075 4.640 -0.001 0.000 0.344 177 D C 0.508 177.024 176.300 0.360 0.000 1.642 177 D CA 0.678 54.823 54.000 0.240 0.000 0.981 177 D CB 0.886 41.721 40.800 0.059 0.000 1.479 177 D HN 0.409 nan 8.370 nan 0.000 0.647 178 G N -0.145 108.749 108.800 0.157 0.000 2.598 178 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.244 178 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.244 178 G C -0.138 174.903 174.900 0.234 0.000 1.302 178 G CA 0.608 45.809 45.100 0.168 0.000 0.903 178 G HN 1.043 nan 8.290 nan 0.000 0.575 179 T N -3.734 110.950 114.554 0.218 0.000 2.906 179 T HA 0.786 5.136 4.350 -0.001 0.000 0.295 179 T C -0.601 174.209 174.700 0.183 0.000 1.075 179 T CA -0.113 62.130 62.100 0.237 0.000 1.005 179 T CB 2.321 71.261 68.868 0.120 0.000 1.136 179 T HN 1.686 nan 8.240 nan 0.000 0.498 180 V N 1.633 121.658 119.914 0.185 0.000 3.102 180 V HA 0.527 4.646 4.120 -0.001 0.000 0.312 180 V C -0.430 175.691 176.094 0.045 0.000 1.135 180 V CA -1.330 60.984 62.300 0.023 0.000 1.022 180 V CB 2.376 34.176 31.823 -0.038 0.000 1.056 180 V HN 0.946 nan 8.190 nan 0.000 0.436 181 M N 2.246 121.842 119.600 -0.007 0.000 2.219 181 M HA 0.261 4.740 4.480 -0.001 0.000 0.353 181 M C 1.288 177.651 176.300 0.105 0.000 1.304 181 M CA 0.419 55.747 55.300 0.046 0.000 1.115 181 M CB 0.049 32.671 32.600 0.036 0.000 1.664 181 M HN 0.713 nan 8.290 nan 0.000 0.459 182 R N 2.229 122.777 120.500 0.080 0.000 2.133 182 R HA -0.229 4.110 4.340 -0.001 0.000 0.245 182 R C 0.959 177.296 176.300 0.060 0.000 1.137 182 R CA 2.494 58.636 56.100 0.070 0.000 0.947 182 R CB 0.053 30.379 30.300 0.044 0.000 0.865 182 R HN 0.646 nan 8.270 nan 0.000 0.437 183 D N -0.508 119.925 120.400 0.055 0.000 2.149 183 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 183 D C 1.556 177.877 176.300 0.036 0.000 0.990 183 D CA 1.138 55.157 54.000 0.031 0.000 0.839 183 D CB -0.307 40.512 40.800 0.031 0.000 0.948 183 D HN 0.255 nan 8.370 nan 0.000 0.460 184 F N 1.042 120.954 119.950 -0.063 0.000 2.102 184 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 184 F C 2.193 177.922 175.800 -0.118 0.000 1.105 184 F CA 1.020 58.965 58.000 -0.093 0.000 1.239 184 F CB -0.211 38.728 39.000 -0.100 0.000 0.991 184 F HN -0.100 nan 8.300 nan 0.000 0.474 185 L N 0.162 121.450 121.223 0.109 0.000 1.994 185 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 185 L C 2.409 179.210 176.870 -0.115 0.000 1.071 185 L CA 1.412 56.249 54.840 -0.005 0.000 0.745 185 L CB -0.642 41.475 42.059 0.097 0.000 0.892 185 L HN 0.185 nan 8.230 nan 0.000 0.431 186 I N 0.040 120.559 120.570 -0.085 0.000 2.194 186 I HA -0.344 3.826 4.170 -0.001 0.000 0.246 186 I C 2.453 178.478 176.117 -0.152 0.000 1.093 186 I CA 1.611 62.845 61.300 -0.110 0.000 1.355 186 I CB -1.176 36.774 38.000 -0.083 0.000 1.046 186 I HN 0.460 nan 8.210 nan 0.000 0.413 187 E N 1.093 121.175 120.200 -0.196 0.000 2.047 187 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 187 E C 2.168 178.592 176.600 -0.293 0.000 0.987 187 E CA 1.009 57.271 56.400 -0.230 0.000 0.799 187 E CB 0.191 29.735 29.700 -0.260 0.000 0.752 187 E HN 0.246 nan 8.360 nan 0.000 0.449 188 K N 0.142 120.292 120.400 -0.417 0.000 2.097 188 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 188 K C 2.033 178.393 176.600 -0.400 0.000 1.050 188 K CA 0.981 57.004 56.287 -0.441 0.000 0.938 188 K CB -0.224 31.929 32.500 -0.578 0.000 0.718 188 K HN 0.180 nan 8.250 nan 0.000 0.442 189 A N 1.435 124.021 122.820 -0.391 0.000 1.930 189 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 189 A C 2.402 179.724 177.584 -0.436 0.000 1.175 189 A CA 1.797 53.484 52.037 -0.583 0.000 0.627 189 A CB -0.493 18.373 19.000 -0.223 0.000 0.815 189 A HN 0.278 nan 8.150 nan 0.000 0.443 190 A N 0.134 122.842 122.820 -0.186 0.000 1.877 190 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 190 A C 1.891 179.437 177.584 -0.062 0.000 1.186 190 A CA 1.679 53.677 52.037 -0.064 0.000 0.620 190 A CB -0.579 18.382 19.000 -0.065 0.000 0.822 190 A HN 0.633 nan 8.150 nan 0.000 0.443 191 E N -2.232 117.902 120.200 -0.111 0.000 2.204 191 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 191 E C 1.690 178.280 176.600 -0.015 0.000 0.989 191 E CA 1.238 57.599 56.400 -0.066 0.000 0.824 191 E CB -0.187 29.458 29.700 -0.092 0.000 0.756 191 E HN 0.839 nan 8.360 nan 0.000 0.477 192 Y N -1.014 119.130 120.300 -0.260 0.000 2.436 192 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 192 Y C 1.305 177.249 175.900 0.073 0.000 1.112 192 Y CA 0.658 58.620 58.100 -0.230 0.000 1.220 192 Y CB 0.432 38.577 38.460 -0.525 0.000 1.073 192 Y HN -0.052 nan 8.280 nan 0.000 0.552 193 F N 0.457 120.530 119.950 0.204 0.000 2.678 193 F HA 0.161 4.687 4.527 -0.000 0.000 0.291 193 F C 1.024 176.884 175.800 0.101 0.000 1.123 193 F CA -0.387 57.740 58.000 0.211 0.000 1.395 193 F CB -0.824 38.339 39.000 0.271 0.000 1.121 193 F HN -0.169 nan 8.300 nan 0.000 0.592 194 K N 1.532 122.067 120.400 0.226 0.000 2.286 194 K HA 0.063 4.382 4.320 -0.001 0.000 0.256 194 K C 0.166 176.809 176.600 0.072 0.000 0.999 194 K CA -0.277 56.082 56.287 0.120 0.000 0.908 194 K CB 0.485 33.024 32.500 0.065 0.000 0.981 194 K HN 0.021 nan 8.250 nan 0.000 0.500 195 Q N 0.740 120.564 119.800 0.040 0.000 2.317 195 Q HA 0.102 4.442 4.340 -0.001 0.000 0.229 195 Q C -1.790 174.214 176.000 0.008 0.000 0.984 195 Q CA -1.929 53.883 55.803 0.014 0.000 0.911 195 Q CB 0.868 29.609 28.738 0.005 0.000 1.217 195 Q HN 0.516 nan 8.270 nan 0.000 0.501 196 P HA -0.176 nan 4.420 nan 0.000 0.215 196 P C 0.222 177.520 177.300 -0.003 0.000 1.153 196 P CA 1.477 64.575 63.100 -0.004 0.000 0.853 196 P CB 0.363 32.058 31.700 -0.007 0.000 0.788 197 E N -1.113 119.085 120.200 -0.002 0.000 2.442 197 E HA -0.024 4.326 4.350 -0.001 0.000 0.195 197 E C 0.909 177.509 176.600 -0.001 0.000 1.030 197 E CA 0.120 56.519 56.400 -0.002 0.000 0.869 197 E CB -0.653 29.046 29.700 -0.002 0.000 0.857 197 E HN 0.360 nan 8.360 nan 0.000 0.505 198 Q N 1.903 121.704 119.800 0.002 0.000 2.296 198 Q HA 0.152 4.491 4.340 -0.001 0.000 0.262 198 Q C -2.303 173.698 176.000 0.001 0.000 0.981 198 Q CA -2.374 53.431 55.803 0.003 0.000 0.905 198 Q CB 0.684 29.428 28.738 0.010 0.000 1.186 198 Q HN -0.093 nan 8.270 nan 0.000 0.399 199 P HA -0.049 nan 4.420 nan 0.000 0.269 199 P C -0.244 177.052 177.300 -0.007 0.000 1.209 199 P CA 0.083 63.179 63.100 -0.006 0.000 0.776 199 P CB 0.669 32.365 31.700 -0.007 0.000 0.876 200 K N 2.115 122.507 120.400 -0.014 0.000 2.097 200 K HA -0.209 4.111 4.320 -0.001 0.000 0.205 200 K C 1.689 178.276 176.600 -0.023 0.000 1.050 200 K CA 1.254 57.529 56.287 -0.020 0.000 0.938 200 K CB -0.074 32.407 32.500 -0.032 0.000 0.718 200 K HN 0.318 nan 8.250 nan 0.000 0.442 201 Q N 0.904 120.691 119.800 -0.021 0.000 2.170 201 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 201 Q C 1.764 177.753 176.000 -0.017 0.000 0.976 201 Q CA 1.205 56.995 55.803 -0.022 0.000 0.858 201 Q CB -0.322 28.405 28.738 -0.019 0.000 0.907 201 Q HN 0.500 nan 8.270 nan 0.000 0.433 202 N N -0.145 118.548 118.700 -0.012 0.000 2.142 202 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 202 N C 1.607 177.114 175.510 -0.006 0.000 1.023 202 N CA 1.229 54.275 53.050 -0.008 0.000 0.852 202 N CB 0.161 38.646 38.487 -0.004 0.000 0.998 202 N HN 0.156 nan 8.380 nan 0.000 0.424 203 A N 1.451 124.271 122.820 0.001 0.000 1.933 203 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 203 A C 2.301 179.884 177.584 -0.002 0.000 1.175 203 A CA 0.715 52.762 52.037 0.016 0.000 0.628 203 A CB -0.568 18.454 19.000 0.036 0.000 0.814 203 A HN 0.356 nan 8.150 nan 0.000 0.444 204 I N -0.315 120.242 120.570 -0.022 0.000 2.226 204 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 204 I C 2.433 178.524 176.117 -0.042 0.000 1.100 204 I CA 1.698 62.974 61.300 -0.040 0.000 1.374 204 I CB -0.376 37.597 38.000 -0.046 0.000 1.057 204 I HN 0.447 nan 8.210 nan 0.000 0.413 205 E N -0.002 120.179 120.200 -0.031 0.000 2.152 205 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 205 E C 2.285 178.863 176.600 -0.037 0.000 0.983 205 E CA 0.990 57.372 56.400 -0.030 0.000 0.818 205 E CB 0.026 29.715 29.700 -0.019 0.000 0.758 205 E HN 0.297 nan 8.360 nan 0.000 0.467 206 V N 1.301 121.194 119.914 -0.035 0.000 2.323 206 V HA -0.214 3.906 4.120 -0.001 0.000 0.244 206 V C 2.196 178.237 176.094 -0.088 0.000 1.041 206 V CA 1.364 63.636 62.300 -0.047 0.000 1.025 206 V CB -0.267 31.537 31.823 -0.031 0.000 0.656 206 V HN 0.248 nan 8.190 nan 0.000 0.451 207 I N -0.114 120.404 120.570 -0.087 0.000 2.252 207 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 207 I C 2.721 178.693 176.117 -0.241 0.000 1.102 207 I CA 1.725 62.903 61.300 -0.204 0.000 1.385 207 I CB -0.385 37.521 38.000 -0.158 0.000 1.064 207 I HN 0.326 nan 8.210 nan 0.000 0.414 208 S N 0.656 116.271 115.700 -0.142 0.000 2.370 208 S HA -0.200 4.270 4.470 -0.001 0.000 0.226 208 S C 2.187 176.730 174.600 -0.095 0.000 1.033 208 S CA 1.509 59.644 58.200 -0.108 0.000 1.011 208 S CB -0.192 62.969 63.200 -0.064 0.000 0.852 208 S HN 0.476 nan 8.310 nan 0.000 0.457 209 A N 0.789 123.557 122.820 -0.087 0.000 1.969 209 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 209 A C 2.082 179.600 177.584 -0.110 0.000 1.169 209 A CA 1.277 53.285 52.037 -0.049 0.000 0.635 209 A CB -0.531 18.461 19.000 -0.013 0.000 0.810 209 A HN 0.642 nan 8.150 nan 0.000 0.445 210 I N -1.886 118.514 120.570 -0.283 0.000 2.400 210 I HA -0.021 4.148 4.170 -0.001 0.000 0.248 210 I C 1.515 177.466 176.117 -0.276 0.000 1.109 210 I CA 0.560 61.513 61.300 -0.579 0.000 1.425 210 I CB -0.060 37.612 38.000 -0.547 0.000 1.094 210 I HN 0.241 nan 8.210 nan 0.000 0.425 211 M N 2.169 121.620 119.600 -0.247 0.000 3.705 211 M HA 0.183 4.663 4.480 -0.001 0.000 0.191 211 M C 0.092 176.366 176.300 -0.043 0.000 1.570 211 M CA 0.029 55.234 55.300 -0.158 0.000 1.714 211 M CB -0.462 32.005 32.600 -0.222 0.000 1.148 211 M HN 0.146 nan 8.290 nan 0.000 0.547 212 A N 2.310 125.146 122.820 0.027 0.000 2.306 212 A HA 0.789 5.109 4.320 -0.001 0.000 0.330 212 A C -2.385 175.250 177.584 0.085 0.000 1.146 212 A CA -1.632 50.445 52.037 0.066 0.000 0.827 212 A CB 0.039 19.111 19.000 0.119 0.000 1.178 212 A HN 0.406 nan 8.150 nan 0.000 0.490 213 P HA -0.090 nan 4.420 nan 0.000 0.266 213 P C 0.221 177.544 177.300 0.038 0.000 1.162 213 P CA 0.588 63.719 63.100 0.053 0.000 0.758 213 P CB 0.447 32.177 31.700 0.050 0.000 0.774 214 Q N 1.997 121.817 119.800 0.033 0.000 2.274 214 Q HA -0.036 4.304 4.340 -0.001 0.000 0.198 214 Q C 0.772 176.784 176.000 0.020 0.000 0.955 214 Q CA 1.161 56.978 55.803 0.023 0.000 0.859 214 Q CB -0.422 28.329 28.738 0.022 0.000 0.956 214 Q HN 0.571 nan 8.270 nan 0.000 0.516 215 E N 1.988 122.201 120.200 0.022 0.000 2.528 215 E HA 0.074 4.423 4.350 -0.001 0.000 0.237 215 E C -0.456 176.158 176.600 0.022 0.000 1.408 215 E CA 0.116 56.528 56.400 0.019 0.000 1.571 215 E CB -0.637 29.073 29.700 0.017 0.000 1.395 215 E HN 0.204 nan 8.360 nan 0.000 0.438 216 E N 1.127 121.343 120.200 0.026 0.000 2.183 216 E HA 0.085 4.434 4.350 -0.001 0.000 0.250 216 E C 0.290 176.909 176.600 0.032 0.000 0.901 216 E CA -0.245 56.173 56.400 0.030 0.000 0.741 216 E CB 0.411 30.134 29.700 0.037 0.000 1.182 216 E HN 0.170 nan 8.360 nan 0.000 0.425 217 Q N 1.324 121.140 119.800 0.028 0.000 2.173 217 Q HA -0.157 4.183 4.340 -0.001 0.000 0.208 217 Q C 0.922 176.945 176.000 0.038 0.000 0.989 217 Q CA 1.941 57.761 55.803 0.028 0.000 0.872 217 Q CB -0.148 28.603 28.738 0.021 0.000 0.909 217 Q HN 0.618 nan 8.270 nan 0.000 0.420 218 T N -2.315 112.266 114.554 0.046 0.000 2.940 218 T HA 0.704 5.053 4.350 -0.001 0.000 0.288 218 T C -0.731 174.021 174.700 0.087 0.000 1.045 218 T CA -1.029 61.110 62.100 0.065 0.000 1.018 218 T CB 2.460 71.363 68.868 0.058 0.000 1.151 218 T HN -0.174 nan 8.240 nan 0.000 0.529 219 K N -0.072 120.408 120.400 0.134 0.000 2.512 219 K HA 0.723 5.043 4.320 -0.001 0.000 0.263 219 K C -0.866 175.882 176.600 0.247 0.000 0.966 219 K CA -0.571 55.817 56.287 0.167 0.000 0.851 219 K CB 2.528 35.142 32.500 0.190 0.000 1.395 219 K HN 1.020 nan 8.250 nan 0.000 0.440 220 S N -0.269 115.509 115.700 0.130 0.000 2.811 220 S HA 0.402 4.872 4.470 -0.001 0.000 0.311 220 S C 0.551 174.795 174.600 -0.593 0.000 1.152 220 S CA -0.819 57.318 58.200 -0.106 0.000 0.864 220 S CB 1.404 64.526 63.200 -0.130 0.000 1.226 220 S HN 0.610 nan 8.310 nan 0.000 0.541 221 K N -0.123 119.473 120.400 -1.340 0.000 2.280 221 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 221 K C 1.906 178.284 176.600 -0.370 0.000 1.047 221 K CA 1.142 56.667 56.287 -1.271 0.000 0.942 221 K CB -0.753 30.917 32.500 -1.383 0.000 0.739 221 K HN 0.691 nan 8.250 nan 0.000 0.457 222 A N 1.406 124.081 122.820 -0.242 0.000 2.015 222 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 222 A C 1.494 179.133 177.584 0.092 0.000 1.163 222 A CA 1.578 53.586 52.037 -0.049 0.000 0.646 222 A CB -0.192 18.768 19.000 -0.067 0.000 0.806 222 A HN 0.369 nan 8.150 nan 0.000 0.448 223 D N -0.184 120.260 120.400 0.073 0.000 2.149 223 D HA -0.071 4.568 4.640 -0.001 0.000 0.201 223 D C 1.920 178.373 176.300 0.255 0.000 0.972 223 D CA 0.565 54.661 54.000 0.159 0.000 0.835 223 D CB -0.192 40.689 40.800 0.135 0.000 0.966 223 D HN 0.376 nan 8.370 nan 0.000 0.476 224 L N 0.167 121.546 121.223 0.260 0.000 2.056 224 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 224 L C 2.467 179.524 176.870 0.312 0.000 1.078 224 L CA 1.118 56.179 54.840 0.368 0.000 0.749 224 L CB -0.338 41.973 42.059 0.420 0.000 0.901 224 L HN 0.036 nan 8.230 nan 0.000 0.433 225 Y N 1.177 121.552 120.300 0.124 0.000 2.097 225 Y HA -0.394 4.156 4.550 -0.001 0.000 0.282 225 Y C 2.821 178.870 175.900 0.248 0.000 1.152 225 Y CA 2.521 60.697 58.100 0.127 0.000 1.136 225 Y CB -0.127 38.376 38.460 0.070 0.000 0.975 225 Y HN 0.078 nan 8.280 nan 0.000 0.498 226 K N -0.686 119.978 120.400 0.441 0.000 2.032 226 K HA -0.264 4.055 4.320 -0.001 0.000 0.209 226 K C 2.083 178.815 176.600 0.221 0.000 1.048 226 K CA 1.916 58.401 56.287 0.329 0.000 0.927 226 K CB -0.699 31.973 32.500 0.287 0.000 0.712 226 K HN 0.382 nan 8.250 nan 0.000 0.441 227 F N 1.341 121.356 119.950 0.109 0.000 2.186 227 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 227 F C 1.511 177.350 175.800 0.065 0.000 1.090 227 F CA 1.129 59.176 58.000 0.079 0.000 1.307 227 F CB -0.014 39.061 39.000 0.126 0.000 1.019 227 F HN -0.017 nan 8.300 nan 0.000 0.489 228 L N -0.513 120.685 121.223 -0.042 0.000 2.395 228 L HA 0.020 4.360 4.340 -0.001 0.000 0.218 228 L C 2.527 179.396 176.870 -0.003 0.000 1.130 228 L CA 0.710 55.486 54.840 -0.107 0.000 0.826 228 L CB -0.832 41.250 42.059 0.039 0.000 0.941 228 L HN 0.209 nan 8.230 nan 0.000 0.451 229 A N -0.136 122.676 122.820 -0.013 0.000 1.930 229 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 229 A C 2.284 179.659 177.584 -0.348 0.000 1.176 229 A CA 0.934 52.813 52.037 -0.263 0.000 0.632 229 A CB -0.205 18.677 19.000 -0.197 0.000 0.819 229 A HN 0.272 nan 8.150 nan 0.000 0.445 230 M N -1.715 117.586 119.600 -0.498 0.000 2.099 230 M HA 0.023 4.502 4.480 -0.001 0.000 0.262 230 M C -0.300 175.405 176.300 -0.992 0.000 1.067 230 M CA 1.177 55.852 55.300 -1.042 0.000 1.124 230 M CB -0.110 31.582 32.600 -1.515 0.000 1.353 230 M HN 0.342 nan 8.290 nan 0.000 0.410 231 F N 1.069 120.831 119.950 -0.313 0.000 2.371 231 F HA 0.490 5.016 4.527 -0.001 0.000 0.343 231 F C 1.128 176.780 175.800 -0.246 0.000 1.150 231 F CA -0.773 57.095 58.000 -0.220 0.000 1.220 231 F CB -0.453 38.374 39.000 -0.289 0.000 1.475 231 F HN 0.250 nan 8.300 nan 0.000 0.521 232 G N 2.724 111.482 108.800 -0.069 0.000 2.522 232 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.436 232 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.436 232 G C -2.646 172.198 174.900 -0.093 0.000 1.353 232 G CA -1.017 44.018 45.100 -0.107 0.000 0.917 232 G HN 0.330 nan 8.290 nan 0.000 0.527 233 P HA 0.214 nan 4.420 nan 0.000 0.272 233 P C 0.512 177.726 177.300 -0.143 0.000 1.223 233 P CA 0.379 63.445 63.100 -0.055 0.000 0.784 233 P CB 0.139 31.791 31.700 -0.080 0.000 0.923 234 Y N 0.690 120.892 120.300 -0.163 0.000 2.403 234 Y HA -0.160 4.389 4.550 -0.001 0.000 0.291 234 Y C 1.564 177.386 175.900 -0.130 0.000 1.143 234 Y CA 1.196 59.122 58.100 -0.290 0.000 1.257 234 Y CB -1.031 37.291 38.460 -0.229 0.000 0.984 234 Y HN 0.245 nan 8.280 nan 0.000 0.550 235 E N 0.902 120.554 120.200 -0.913 0.000 2.130 235 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 235 E C 1.446 177.843 176.600 -0.339 0.000 0.998 235 E CA 2.359 58.330 56.400 -0.715 0.000 0.806 235 E CB -0.225 29.165 29.700 -0.517 0.000 0.738 235 E HN 0.656 nan 8.360 nan 0.000 0.459 236 T N -2.656 111.741 114.554 -0.261 0.000 3.339 236 T HA 0.286 4.636 4.350 -0.001 0.000 0.292 236 T C 1.183 175.785 174.700 -0.163 0.000 1.012 236 T CA -0.439 61.554 62.100 -0.179 0.000 0.937 236 T CB -0.326 68.438 68.868 -0.173 0.000 1.164 236 T HN 0.084 nan 8.240 nan 0.000 0.509 237 I N 0.499 120.966 120.570 -0.172 0.000 2.286 237 I HA -0.097 4.072 4.170 -0.001 0.000 0.248 237 I C 2.048 178.079 176.117 -0.144 0.000 1.115 237 I CA 1.309 62.504 61.300 -0.175 0.000 1.392 237 I CB 0.061 37.886 38.000 -0.292 0.000 1.065 237 I HN 0.268 nan 8.210 nan 0.000 0.418 238 M N 0.068 119.619 119.600 -0.083 0.000 2.394 238 M HA -0.076 4.403 4.480 -0.001 0.000 0.264 238 M C 1.814 178.072 176.300 -0.069 0.000 1.073 238 M CA 1.626 56.887 55.300 -0.066 0.000 1.111 238 M CB -0.435 32.162 32.600 -0.005 0.000 1.401 238 M HN 0.201 nan 8.290 nan 0.000 0.448 239 L N -1.233 119.954 121.223 -0.060 0.000 2.095 239 L HA -0.184 4.155 4.340 -0.001 0.000 0.204 239 L C 2.178 179.060 176.870 0.021 0.000 1.080 239 L CA 1.026 55.852 54.840 -0.023 0.000 0.759 239 L CB -0.586 41.451 42.059 -0.036 0.000 0.914 239 L HN 0.196 nan 8.230 nan 0.000 0.439 240 K N 0.234 120.633 120.400 -0.002 0.000 2.103 240 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 240 K C 2.087 178.801 176.600 0.190 0.000 1.052 240 K CA 1.067 57.468 56.287 0.190 0.000 0.945 240 K CB -0.073 32.544 32.500 0.195 0.000 0.722 240 K HN 0.225 nan 8.250 nan 0.000 0.443 241 I N 1.296 121.740 120.570 -0.211 0.000 2.163 241 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 241 I C 2.550 178.573 176.117 -0.156 0.000 1.085 241 I CA 1.245 62.214 61.300 -0.552 0.000 1.347 241 I CB -0.394 37.225 38.000 -0.634 0.000 1.044 241 I HN 0.140 nan 8.210 nan 0.000 0.408 242 A N -0.255 122.528 122.820 -0.062 0.000 1.908 242 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 242 A C 2.483 180.110 177.584 0.070 0.000 1.181 242 A CA 2.347 54.385 52.037 0.003 0.000 0.627 242 A CB -0.913 18.095 19.000 0.013 0.000 0.818 242 A HN 0.441 nan 8.150 nan 0.000 0.445 243 S N -0.732 115.064 115.700 0.161 0.000 2.353 243 S HA -0.125 4.345 4.470 -0.001 0.000 0.222 243 S C 1.984 176.733 174.600 0.247 0.000 1.035 243 S CA 1.487 59.850 58.200 0.273 0.000 1.025 243 S CB -0.432 63.047 63.200 0.467 0.000 0.902 243 S HN 0.494 nan 8.310 nan 0.000 0.440 244 L N 0.288 121.608 121.223 0.163 0.000 2.027 244 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 244 L C 2.359 179.174 176.870 -0.091 0.000 1.074 244 L CA 1.371 56.143 54.840 -0.114 0.000 0.745 244 L CB -0.518 41.298 42.059 -0.405 0.000 0.898 244 L HN 0.364 nan 8.230 nan 0.000 0.433 245 L N -0.396 120.802 121.223 -0.041 0.000 2.131 245 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 245 L C 2.335 179.139 176.870 -0.109 0.000 1.092 245 L CA 1.243 56.035 54.840 -0.080 0.000 0.759 245 L CB -0.838 41.214 42.059 -0.011 0.000 0.903 245 L HN 0.274 nan 8.230 nan 0.000 0.435 246 L N -0.538 120.660 121.223 -0.043 0.000 1.994 246 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 246 L C 2.454 179.282 176.870 -0.070 0.000 1.071 246 L CA 2.034 56.853 54.840 -0.034 0.000 0.745 246 L CB -0.501 41.572 42.059 0.024 0.000 0.892 246 L HN 0.239 nan 8.230 nan 0.000 0.431 247 I N -0.450 120.105 120.570 -0.025 0.000 2.226 247 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 247 I C 2.836 178.831 176.117 -0.204 0.000 1.100 247 I CA 1.474 62.763 61.300 -0.020 0.000 1.374 247 I CB -0.298 37.799 38.000 0.163 0.000 1.057 247 I HN 0.334 nan 8.210 nan 0.000 0.413 248 S N 1.228 116.642 115.700 -0.476 0.000 2.355 248 S HA -0.170 4.300 4.470 -0.001 0.000 0.222 248 S C 1.842 176.007 174.600 -0.725 0.000 1.031 248 S CA 1.572 59.148 58.200 -1.039 0.000 0.993 248 S CB -0.280 62.186 63.200 -1.222 0.000 0.859 248 S HN 0.405 nan 8.310 nan 0.000 0.453 249 N N 2.135 120.551 118.700 -0.474 0.000 2.453 249 N HA 0.023 4.763 4.740 -0.001 0.000 0.183 249 N C 0.837 176.030 175.510 -0.528 0.000 1.041 249 N CA 0.785 53.536 53.050 -0.498 0.000 0.900 249 N CB -0.550 37.848 38.487 -0.149 0.000 0.961 249 N HN 0.477 nan 8.380 nan 0.000 0.443 250 N N -0.068 118.440 118.700 -0.320 0.000 2.282 250 N HA 0.062 4.802 4.740 -0.001 0.000 0.185 250 N C 0.425 175.846 175.510 -0.149 0.000 1.099 250 N CA 0.325 53.260 53.050 -0.192 0.000 0.878 250 N CB 0.486 38.917 38.487 -0.094 0.000 0.993 250 N HN 0.059 nan 8.380 nan 0.000 0.481 251 K N -0.303 120.007 120.400 -0.150 0.000 2.478 251 K HA 0.372 4.692 4.320 -0.001 0.000 0.205 251 K C 0.491 177.137 176.600 0.076 0.000 1.033 251 K CA -0.096 56.194 56.287 0.006 0.000 1.091 251 K CB 1.192 33.780 32.500 0.146 0.000 0.844 251 K HN 0.175 nan 8.250 nan 0.000 0.507 252 G N 1.230 109.968 108.800 -0.104 0.000 2.227 252 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.168 252 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.168 252 G C -0.050 174.863 174.900 0.021 0.000 1.006 252 G CA -0.454 44.661 45.100 0.026 0.000 0.684 252 G HN 0.435 nan 8.290 nan 0.000 0.489 253 H N -1.131 117.842 119.070 -0.163 0.000 2.819 253 H HA -0.161 4.394 4.556 -0.001 0.000 0.315 253 H C 1.411 176.630 175.328 -0.182 0.000 1.242 253 H CA 1.405 57.309 56.048 -0.239 0.000 1.157 253 H CB -1.869 27.829 29.762 -0.108 0.000 1.451 253 H HN 0.985 nan 8.280 nan 0.000 0.430 254 W N -0.593 120.684 121.300 -0.039 0.000 3.139 254 W HA 0.309 4.968 4.660 -0.001 0.000 0.260 254 W C 0.433 176.910 176.519 -0.069 0.000 1.312 254 W CA -0.304 57.013 57.345 -0.047 0.000 1.606 254 W CB 0.210 29.618 29.460 -0.087 0.000 1.118 254 W HN 0.108 nan 8.180 nan 0.000 0.675 255 L N 2.789 123.795 121.223 -0.361 0.000 2.331 255 L HA 0.317 4.656 4.340 -0.001 0.000 0.278 255 L C 0.036 176.740 176.870 -0.277 0.000 1.106 255 L CA 0.595 55.233 54.840 -0.336 0.000 0.824 255 L CB 1.510 43.160 42.059 -0.681 0.000 1.142 255 L HN -0.225 nan 8.230 nan 0.000 0.443 256 T N 2.825 117.250 114.554 -0.214 0.000 2.861 256 T HA 0.423 4.773 4.350 -0.001 0.000 0.287 256 T C 0.148 174.723 174.700 -0.209 0.000 1.003 256 T CA -0.361 61.648 62.100 -0.151 0.000 0.977 256 T CB 0.830 69.717 68.868 0.033 0.000 0.996 256 T HN 0.393 nan 8.240 nan 0.000 0.448 257 F N 1.772 121.837 119.950 0.192 0.000 2.704 257 F HA 0.267 4.793 4.527 -0.000 0.000 0.304 257 F C 1.348 177.248 175.800 0.167 0.000 1.094 257 F CA -0.676 57.455 58.000 0.219 0.000 1.275 257 F CB 0.311 39.432 39.000 0.203 0.000 1.073 257 F HN 0.610 nan 8.300 nan 0.000 0.586 258 D N 1.569 122.118 120.400 0.248 0.000 2.341 258 D HA 0.125 4.765 4.640 -0.001 0.000 0.245 258 D C -2.696 173.673 176.300 0.116 0.000 1.106 258 D CA -1.446 52.652 54.000 0.163 0.000 0.905 258 D CB 1.479 42.338 40.800 0.100 0.000 1.202 258 D HN -0.012 nan 8.370 nan 0.000 0.426 259 P HA 0.062 nan 4.420 nan 0.000 0.272 259 P C -0.382 176.910 177.300 -0.014 0.000 1.254 259 P CA 0.118 63.253 63.100 0.059 0.000 0.795 259 P CB 0.229 31.968 31.700 0.066 0.000 1.022 260 Q N -1.393 118.374 119.800 -0.054 0.000 2.468 260 Q HA -0.271 4.068 4.340 -0.001 0.000 0.256 260 Q C 1.023 176.897 176.000 -0.210 0.000 0.984 260 Q CA 1.012 56.750 55.803 -0.110 0.000 1.110 260 Q CB -2.485 26.214 28.738 -0.065 0.000 1.527 260 Q HN 0.509 nan 8.270 nan 0.000 0.535 261 A N 0.179 122.824 122.820 -0.291 0.000 2.119 261 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 261 A C 1.824 178.834 177.584 -0.957 0.000 1.153 261 A CA 1.384 53.151 52.037 -0.450 0.000 0.692 261 A CB -0.138 18.678 19.000 -0.307 0.000 0.799 261 A HN 0.525 nan 8.150 nan 0.000 0.458 262 E N -0.057 119.543 120.200 -1.000 0.000 2.318 262 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 262 E C 1.623 177.939 176.600 -0.473 0.000 0.998 262 E CA 0.681 56.454 56.400 -1.045 0.000 0.859 262 E CB 0.006 29.410 29.700 -0.493 0.000 0.812 262 E HN 0.609 nan 8.360 nan 0.000 0.492 263 K N 0.126 120.335 120.400 -0.318 0.000 2.098 263 K HA 0.067 4.386 4.320 -0.001 0.000 0.203 263 K C 1.526 178.030 176.600 -0.160 0.000 1.051 263 K CA 0.746 56.927 56.287 -0.176 0.000 0.957 263 K CB 0.128 32.558 32.500 -0.117 0.000 0.738 263 K HN 0.043 nan 8.250 nan 0.000 0.447 264 N N 0.864 119.451 118.700 -0.189 0.000 2.461 264 N HA 0.015 4.754 4.740 -0.001 0.000 0.188 264 N C 1.243 176.669 175.510 -0.140 0.000 1.134 264 N CA 0.435 53.405 53.050 -0.134 0.000 0.878 264 N CB 0.497 38.918 38.487 -0.110 0.000 0.972 264 N HN 0.152 nan 8.380 nan 0.000 0.456 265 A N 1.779 124.463 122.820 -0.227 0.000 1.975 265 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 265 A C 1.922 179.470 177.584 -0.061 0.000 1.170 265 A CA 0.738 52.673 52.037 -0.170 0.000 0.656 265 A CB -0.259 18.512 19.000 -0.383 0.000 0.821 265 A HN 0.361 nan 8.150 nan 0.000 0.449 266 N N -0.158 118.501 118.700 -0.069 0.000 2.463 266 N HA -0.086 4.654 4.740 -0.001 0.000 0.181 266 N C 0.571 176.070 175.510 -0.018 0.000 1.078 266 N CA 0.680 53.718 53.050 -0.018 0.000 0.902 266 N CB -0.588 37.891 38.487 -0.013 0.000 0.970 266 N HN 0.300 nan 8.380 nan 0.000 0.451 267 N N 0.745 119.425 118.700 -0.032 0.000 2.309 267 N HA -0.054 4.686 4.740 -0.001 0.000 0.182 267 N C 0.745 176.248 175.510 -0.012 0.000 1.018 267 N CA 0.653 53.690 53.050 -0.023 0.000 0.876 267 N CB 0.165 38.634 38.487 -0.030 0.000 0.972 267 N HN 0.575 nan 8.380 nan 0.000 0.434 268 Q N -0.417 119.379 119.800 -0.008 0.000 2.500 268 Q HA 0.366 4.706 4.340 -0.001 0.000 0.173 268 Q C 1.151 177.155 176.000 0.007 0.000 1.079 268 Q CA -0.265 55.539 55.803 0.003 0.000 0.960 268 Q CB 1.273 30.017 28.738 0.010 0.000 2.832 268 Q HN 0.049 nan 8.270 nan 0.000 0.476 269 R N -0.804 119.703 120.500 0.011 0.000 5.457 269 R HA -0.020 4.320 4.340 -0.001 0.000 0.053 269 R C -0.311 175.994 176.300 0.009 0.000 0.751 269 R CA 0.269 56.376 56.100 0.011 0.000 1.401 269 R CB -0.294 30.010 30.300 0.007 0.000 1.254 269 R HN 0.520 nan 8.270 nan 0.000 0.405 270 D N 1.917 122.321 120.400 0.006 0.000 2.676 270 D HA 0.124 4.764 4.640 -0.001 0.000 0.239 270 D C -0.336 175.966 176.300 0.003 0.000 1.213 270 D CA 0.014 54.016 54.000 0.002 0.000 0.835 270 D CB 0.365 41.165 40.800 0.001 0.000 1.009 270 D HN 0.347 nan 8.370 nan 0.000 0.479 271 S N -1.052 114.653 115.700 0.010 0.000 2.753 271 S HA 0.623 5.092 4.470 -0.001 0.000 0.302 271 S C -0.073 174.531 174.600 0.006 0.000 1.104 271 S CA -0.882 57.328 58.200 0.017 0.000 0.968 271 S CB 1.277 64.496 63.200 0.033 0.000 1.278 271 S HN 0.083 nan 8.310 nan 0.000 0.549 272 I N 1.731 122.313 120.570 0.020 0.000 2.560 272 I HA 0.351 4.520 4.170 -0.001 0.000 0.283 272 I C -0.775 175.379 176.117 0.062 0.000 1.115 272 I CA -0.249 61.037 61.300 -0.023 0.000 1.066 272 I CB 1.956 39.890 38.000 -0.110 0.000 1.221 272 I HN 0.856 nan 8.210 nan 0.000 0.450 273 S N 3.853 119.610 115.700 0.095 0.000 2.599 273 S HA 0.970 5.439 4.470 -0.001 0.000 0.294 273 S C -0.480 174.259 174.600 0.231 0.000 1.094 273 S CA -0.775 57.571 58.200 0.243 0.000 0.931 273 S CB 2.547 65.918 63.200 0.284 0.000 1.093 273 S HN 0.723 nan 8.310 nan 0.000 0.488 274 G N 0.776 109.798 108.800 0.370 0.000 2.701 274 G HA2 0.690 4.650 3.960 -0.001 0.000 0.300 274 G HA3 0.690 4.650 3.960 -0.001 0.000 0.300 274 G C -1.438 173.596 174.900 0.223 0.000 1.410 274 G CA -0.899 44.288 45.100 0.145 0.000 1.014 274 G HN 1.152 nan 8.290 nan 0.000 0.509 275 W N 1.013 122.233 121.300 -0.134 0.000 3.025 275 W HA 0.793 5.453 4.660 -0.001 0.000 0.343 275 W C -2.149 174.242 176.519 -0.214 0.000 1.246 275 W CA -2.065 55.202 57.345 -0.130 0.000 1.178 275 W CB 1.041 30.488 29.460 -0.021 0.000 1.463 275 W HN 0.346 nan 8.180 nan 0.000 0.578 276 F N 2.787 122.821 119.950 0.140 0.000 2.405 276 F HA 0.171 4.697 4.527 -0.000 0.000 0.355 276 F C 1.007 176.923 175.800 0.194 0.000 1.121 276 F CA -0.295 57.737 58.000 0.052 0.000 1.112 276 F CB 0.715 39.776 39.000 0.102 0.000 1.126 276 F HN 0.313 nan 8.300 nan 0.000 0.481 277 D N 3.318 123.855 120.400 0.228 0.000 2.581 277 D HA -0.129 4.511 4.640 -0.001 0.000 0.238 277 D C 1.092 177.565 176.300 0.289 0.000 1.145 277 D CA 0.408 54.569 54.000 0.268 0.000 0.866 277 D CB 0.906 41.791 40.800 0.141 0.000 1.151 277 D HN 0.645 nan 8.370 nan 0.000 0.500 278 Q N 3.200 123.170 119.800 0.285 0.000 2.234 278 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 278 Q C 1.202 177.314 176.000 0.186 0.000 0.980 278 Q CA 1.366 57.305 55.803 0.227 0.000 0.869 278 Q CB 0.165 29.012 28.738 0.181 0.000 0.912 278 Q HN 0.479 nan 8.270 nan 0.000 0.436 279 N N -0.320 118.483 118.700 0.172 0.000 2.395 279 N HA -0.022 4.718 4.740 -0.001 0.000 0.175 279 N C -0.224 175.387 175.510 0.167 0.000 1.029 279 N CA 0.505 53.640 53.050 0.142 0.000 0.897 279 N CB 0.432 38.990 38.487 0.118 0.000 0.991 279 N HN 0.237 nan 8.380 nan 0.000 0.441 280 E N 0.416 120.732 120.200 0.192 0.000 3.303 280 E HA 0.193 4.542 4.350 -0.001 0.000 0.215 280 E C -1.959 174.775 176.600 0.224 0.000 1.181 280 E CA -1.811 54.719 56.400 0.216 0.000 0.998 280 E CB 1.219 31.056 29.700 0.228 0.000 1.312 280 E HN 0.017 nan 8.360 nan 0.000 0.412 281 P HA -0.234 nan 4.420 nan 0.000 0.219 281 P C 0.829 178.197 177.300 0.113 0.000 1.145 281 P CA 1.151 64.367 63.100 0.194 0.000 0.813 281 P CB 0.089 31.915 31.700 0.211 0.000 0.771 282 N N -1.668 117.100 118.700 0.113 0.000 2.336 282 N HA -0.035 4.705 4.740 -0.001 0.000 0.189 282 N C -0.366 175.284 175.510 0.234 0.000 1.113 282 N CA 0.005 53.112 53.050 0.095 0.000 0.858 282 N CB -0.768 37.721 38.487 0.003 0.000 0.970 282 N HN 0.092 nan 8.380 nan 0.000 0.471 283 C N 1.895 121.293 119.300 0.165 0.000 2.255 283 C HA 0.563 5.022 4.460 -0.001 0.000 0.326 283 C C -0.020 174.804 174.990 -0.278 0.000 1.258 283 C CA -1.174 57.678 59.018 -0.277 0.000 1.676 283 C CB -1.130 26.352 27.740 -0.431 0.000 2.314 283 C HN 0.417 nan 8.230 nan 0.000 0.509 284 L N 8.028 128.939 121.223 -0.519 0.000 2.276 284 L HA 0.640 4.979 4.340 -0.001 0.000 0.286 284 L C -0.461 175.959 176.870 -0.750 0.000 1.061 284 L CA 0.206 54.523 54.840 -0.872 0.000 0.807 284 L CB 0.666 42.222 42.059 -0.839 0.000 1.177 284 L HN 0.644 nan 8.230 nan 0.000 0.429 285 I N 6.419 126.457 120.570 -0.886 0.000 2.339 285 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 285 I C -0.688 174.901 176.117 -0.879 0.000 0.994 285 I CA -0.362 60.388 61.300 -0.918 0.000 1.191 285 I CB 1.269 38.525 38.000 -1.240 0.000 1.343 285 I HN 0.489 nan 8.210 nan 0.000 0.458 286 L N 7.328 128.211 121.223 -0.567 0.000 2.277 286 L HA 0.379 4.718 4.340 -0.001 0.000 0.284 286 L C 0.139 176.819 176.870 -0.317 0.000 1.028 286 L CA -0.532 54.044 54.840 -0.440 0.000 0.835 286 L CB 0.823 42.671 42.059 -0.351 0.000 1.215 286 L HN 0.446 nan 8.230 nan 0.000 0.425 287 K N 3.639 123.907 120.400 -0.221 0.000 2.267 287 K HA 0.340 4.660 4.320 -0.001 0.000 0.282 287 K C -0.283 176.276 176.600 -0.068 0.000 1.078 287 K CA -0.091 56.165 56.287 -0.053 0.000 0.903 287 K CB 1.039 33.649 32.500 0.184 0.000 1.111 287 K HN 0.674 nan 8.250 nan 0.000 0.475 288 T N 1.071 115.575 114.554 -0.084 0.000 2.926 288 T HA 0.427 4.776 4.350 -0.001 0.000 0.289 288 T C -1.976 172.695 174.700 -0.048 0.000 1.054 288 T CA -1.829 60.218 62.100 -0.089 0.000 1.015 288 T CB 1.641 70.433 68.868 -0.126 0.000 1.167 288 T HN 0.131 nan 8.240 nan 0.000 0.526 289 P HA -0.139 nan 4.420 nan 0.000 0.214 289 P C 1.908 179.193 177.300 -0.025 0.000 1.163 289 P CA 1.823 64.907 63.100 -0.026 0.000 0.889 289 P CB -0.250 31.434 31.700 -0.027 0.000 0.790 290 T N -2.555 111.979 114.554 -0.034 0.000 2.684 290 T HA 0.091 4.440 4.350 -0.001 0.000 0.267 290 T C 0.915 175.600 174.700 -0.024 0.000 1.036 290 T CA 1.751 63.834 62.100 -0.029 0.000 1.148 290 T CB -0.773 68.074 68.868 -0.035 0.000 0.863 290 T HN 0.290 nan 8.240 nan 0.000 0.436 291 G N -0.145 108.636 108.800 -0.033 0.000 2.321 291 G HA2 0.421 4.381 3.960 -0.001 0.000 0.296 291 G HA3 0.421 4.381 3.960 -0.001 0.000 0.296 291 G C -1.629 173.244 174.900 -0.045 0.000 1.287 291 G CA -0.672 44.411 45.100 -0.027 0.000 0.846 291 G HN 0.259 nan 8.290 nan 0.000 0.508 292 I N 0.882 121.427 120.570 -0.042 0.000 2.472 292 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 292 I C 0.378 176.439 176.117 -0.093 0.000 1.016 292 I CA -0.210 61.044 61.300 -0.078 0.000 1.348 292 I CB 1.155 39.117 38.000 -0.063 0.000 1.417 292 I HN 0.381 nan 8.210 nan 0.000 0.521 293 R N 4.890 125.301 120.500 -0.148 0.000 2.686 293 R HA 0.577 4.916 4.340 -0.001 0.000 0.286 293 R C -0.873 175.281 176.300 -0.243 0.000 0.969 293 R CA -0.996 55.024 56.100 -0.133 0.000 0.898 293 R CB 2.878 33.127 30.300 -0.084 0.000 1.183 293 R HN 0.516 nan 8.270 nan 0.000 0.456 294 K N 1.815 122.059 120.400 -0.259 0.000 2.378 294 K HA 0.530 4.849 4.320 -0.001 0.000 0.252 294 K C -1.211 175.038 176.600 -0.586 0.000 0.931 294 K CA -0.850 55.106 56.287 -0.553 0.000 0.794 294 K CB 2.159 34.247 32.500 -0.687 0.000 1.181 294 K HN 0.317 nan 8.250 nan 0.000 0.425 295 I N 1.995 122.123 120.570 -0.737 0.000 2.607 295 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 295 I C -1.621 174.218 176.117 -0.465 0.000 1.129 295 I CA -0.403 60.588 61.300 -0.515 0.000 1.042 295 I CB 1.159 38.709 38.000 -0.751 0.000 1.242 295 I HN 0.591 nan 8.210 nan 0.000 0.421 296 W N 5.216 126.408 121.300 -0.180 0.000 2.512 296 W HA 0.382 5.042 4.660 -0.001 0.000 0.335 296 W C -0.129 176.309 176.519 -0.135 0.000 1.088 296 W CA -0.619 56.669 57.345 -0.096 0.000 1.236 296 W CB 1.754 31.165 29.460 -0.083 0.000 1.307 296 W HN 0.476 nan 8.180 nan 0.000 0.567 297 N N 1.977 120.787 118.700 0.183 0.000 2.456 297 N HA 0.125 4.865 4.740 -0.001 0.000 0.288 297 N C -0.690 174.849 175.510 0.047 0.000 1.059 297 N CA -0.101 53.008 53.050 0.099 0.000 0.946 297 N CB 0.802 39.392 38.487 0.173 0.000 1.150 297 N HN 0.019 nan 8.380 nan 0.000 0.479 298 K N 4.786 125.205 120.400 0.031 0.000 2.231 298 K HA 0.234 4.553 4.320 -0.001 0.000 0.255 298 K C -1.975 174.593 176.600 -0.054 0.000 1.108 298 K CA -1.819 54.455 56.287 -0.022 0.000 0.997 298 K CB 1.018 33.517 32.500 -0.002 0.000 1.549 298 K HN 0.545 nan 8.250 nan 0.000 0.419 299 P HA -0.170 nan 4.420 nan 0.000 0.219 299 P C 0.722 178.003 177.300 -0.031 0.000 1.145 299 P CA 1.162 64.153 63.100 -0.182 0.000 0.813 299 P CB 0.214 31.551 31.700 -0.605 0.000 0.771 300 L N -2.684 118.528 121.223 -0.018 0.000 2.554 300 L HA 0.151 4.491 4.340 -0.001 0.000 0.225 300 L C 0.998 177.873 176.870 0.008 0.000 1.104 300 L CA -0.089 54.770 54.840 0.032 0.000 0.866 300 L CB -0.103 41.982 42.059 0.043 0.000 1.047 300 L HN -0.116 nan 8.230 nan 0.000 0.468 301 I N 0.087 120.656 120.570 -0.002 0.000 2.315 301 I HA 0.110 4.280 4.170 -0.001 0.000 0.291 301 I C 0.441 176.539 176.117 -0.032 0.000 1.006 301 I CA -0.316 60.987 61.300 0.006 0.000 1.265 301 I CB 1.233 39.261 38.000 0.045 0.000 1.387 301 I HN 0.045 nan 8.210 nan 0.000 0.475 302 E N 3.657 123.826 120.200 -0.051 0.000 2.409 302 E HA 0.098 4.448 4.350 -0.001 0.000 0.257 302 E C 1.000 177.531 176.600 -0.117 0.000 1.150 302 E CA 0.002 56.337 56.400 -0.108 0.000 0.942 302 E CB 0.745 30.393 29.700 -0.088 0.000 0.979 302 E HN 0.763 nan 8.360 nan 0.000 0.447 303 A N 1.614 124.304 122.820 -0.216 0.000 2.024 303 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 303 A C 2.113 179.736 177.584 0.066 0.000 1.164 303 A CA 2.160 54.074 52.037 -0.205 0.000 0.643 303 A CB -1.034 17.849 19.000 -0.195 0.000 0.806 303 A HN 0.756 nan 8.150 nan 0.000 0.451 304 T N -2.191 112.377 114.554 0.022 0.000 2.881 304 T HA 0.194 4.544 4.350 -0.001 0.000 0.270 304 T C 1.114 175.856 174.700 0.070 0.000 1.068 304 T CA 0.823 62.948 62.100 0.043 0.000 1.131 304 T CB -0.490 68.383 68.868 0.009 0.000 0.871 304 T HN 0.525 nan 8.240 nan 0.000 0.479 305 G N 0.029 108.885 108.800 0.093 0.000 2.613 305 G HA2 0.486 4.446 3.960 -0.001 0.000 0.303 305 G HA3 0.486 4.446 3.960 -0.001 0.000 0.303 305 G C -0.804 174.172 174.900 0.126 0.000 1.312 305 G CA -1.018 44.133 45.100 0.084 0.000 1.036 305 G HN 0.348 nan 8.290 nan 0.000 0.513 306 Q N 0.723 120.543 119.800 0.032 0.000 2.534 306 Q HA 0.131 4.470 4.340 -0.001 0.000 0.223 306 Q C -0.365 175.605 176.000 -0.049 0.000 1.239 306 Q CA -0.240 55.528 55.803 -0.059 0.000 0.936 306 Q CB 0.196 28.881 28.738 -0.088 0.000 1.457 306 Q HN 0.719 nan 8.270 nan 0.000 0.547 307 Y N 0.329 120.564 120.300 -0.108 0.000 2.470 307 Y HA 0.378 4.928 4.550 -0.001 0.000 0.284 307 Y C -0.330 175.450 175.900 -0.201 0.000 1.188 307 Y CA -0.414 57.606 58.100 -0.135 0.000 1.269 307 Y CB 0.317 38.705 38.460 -0.121 0.000 1.094 307 Y HN 0.242 nan 8.280 nan 0.000 0.518 308 L N 2.349 123.313 121.223 -0.432 0.000 2.362 308 L HA 0.601 4.941 4.340 -0.001 0.000 0.271 308 L C -0.656 176.130 176.870 -0.139 0.000 1.002 308 L CA -1.056 53.540 54.840 -0.406 0.000 0.818 308 L CB 2.386 44.030 42.059 -0.692 0.000 1.298 308 L HN 0.325 nan 8.230 nan 0.000 0.420 309 M N 2.576 122.149 119.600 -0.045 0.000 2.421 309 M HA 0.303 4.783 4.480 -0.001 0.000 0.287 309 M C -1.836 174.571 176.300 0.179 0.000 1.183 309 M CA -0.554 54.767 55.300 0.036 0.000 0.916 309 M CB 2.757 35.331 32.600 -0.043 0.000 1.701 309 M HN 0.691 nan 8.290 nan 0.000 0.470 310 D N 2.074 122.601 120.400 0.211 0.000 2.564 310 D HA 0.205 4.844 4.640 -0.001 0.000 0.273 310 D C 0.716 177.119 176.300 0.172 0.000 1.192 310 D CA -0.229 53.968 54.000 0.328 0.000 1.080 310 D CB 0.259 41.267 40.800 0.348 0.000 1.160 310 D HN 0.635 nan 8.370 nan 0.000 0.607 311 E N 0.015 120.365 120.200 0.250 0.000 2.268 311 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 311 E C 0.252 176.834 176.600 -0.031 0.000 0.995 311 E CA 0.927 57.342 56.400 0.024 0.000 0.836 311 E CB -0.775 29.021 29.700 0.159 0.000 0.763 311 E HN 0.562 nan 8.360 nan 0.000 0.491 312 N N 0.233 118.944 118.700 0.017 0.000 2.322 312 N HA 0.161 4.900 4.740 -0.001 0.000 0.194 312 N C 0.872 176.353 175.510 -0.048 0.000 1.126 312 N CA 0.442 53.485 53.050 -0.012 0.000 0.845 312 N CB 0.787 39.282 38.487 0.013 0.000 0.976 312 N HN 0.390 nan 8.380 nan 0.000 0.475 313 G N 0.389 109.146 108.800 -0.071 0.000 2.205 313 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.261 313 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.261 313 G C -0.112 174.724 174.900 -0.106 0.000 0.980 313 G CA -0.214 44.827 45.100 -0.099 0.000 0.632 313 G HN 0.270 nan 8.290 nan 0.000 0.533 314 E N 1.096 121.235 120.200 -0.101 0.000 2.414 314 E HA 0.282 4.631 4.350 -0.001 0.000 0.263 314 E C 0.499 176.912 176.600 -0.313 0.000 1.000 314 E CA 0.476 56.747 56.400 -0.216 0.000 0.914 314 E CB 0.649 30.208 29.700 -0.235 0.000 0.948 314 E HN 0.491 nan 8.360 nan 0.000 0.444 315 K N 2.245 122.401 120.400 -0.408 0.000 2.156 315 K HA 0.429 4.748 4.320 -0.001 0.000 0.254 315 K C -0.884 175.359 176.600 -0.595 0.000 0.950 315 K CA -0.596 55.474 56.287 -0.362 0.000 0.849 315 K CB 1.078 33.448 32.500 -0.217 0.000 1.100 315 K HN 0.342 nan 8.250 nan 0.000 0.434 316 Y N 0.360 120.549 120.300 -0.184 0.000 2.462 316 Y HA 0.095 4.644 4.550 -0.001 0.000 0.346 316 Y C 0.618 176.344 175.900 -0.291 0.000 0.976 316 Y CA -0.799 57.186 58.100 -0.191 0.000 1.044 316 Y CB 1.668 40.028 38.460 -0.166 0.000 1.230 316 Y HN 0.629 nan 8.280 nan 0.000 0.455 317 D N 0.704 121.068 120.400 -0.060 0.000 2.149 317 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 317 D C 0.366 176.510 176.300 -0.261 0.000 0.990 317 D CA 1.887 55.822 54.000 -0.108 0.000 0.839 317 D CB 0.168 40.957 40.800 -0.018 0.000 0.948 317 D HN 0.497 nan 8.370 nan 0.000 0.460 318 S N -2.883 112.627 115.700 -0.317 0.000 2.656 318 S HA 0.163 4.633 4.470 -0.001 0.000 0.265 318 S C -0.176 174.261 174.600 -0.273 0.000 1.132 318 S CA -0.941 56.985 58.200 -0.457 0.000 0.819 318 S CB -0.351 62.885 63.200 0.060 0.000 1.119 318 S HN 0.096 nan 8.310 nan 0.000 0.476 319 W N 1.437 122.759 121.300 0.038 0.000 2.374 319 W HA -0.027 4.632 4.660 -0.001 0.000 0.288 319 W C 1.808 178.429 176.519 0.170 0.000 1.218 319 W CA 1.423 58.830 57.345 0.102 0.000 1.245 319 W CB -0.399 29.240 29.460 0.297 0.000 1.126 319 W HN 0.701 nan 8.180 nan 0.000 0.545 320 D N 0.365 120.998 120.400 0.388 0.000 2.077 320 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 320 D C 1.848 178.265 176.300 0.195 0.000 0.989 320 D CA 1.373 55.550 54.000 0.296 0.000 0.831 320 D CB -0.753 40.178 40.800 0.217 0.000 0.979 320 D HN 0.167 nan 8.370 nan 0.000 0.449 321 K N 0.070 120.544 120.400 0.123 0.000 2.103 321 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 321 K C 2.309 178.927 176.600 0.030 0.000 1.048 321 K CA 0.949 57.286 56.287 0.083 0.000 0.930 321 K CB -0.252 32.296 32.500 0.081 0.000 0.716 321 K HN 0.178 nan 8.250 nan 0.000 0.444 322 Y N -0.166 120.026 120.300 -0.180 0.000 2.181 322 Y HA -0.212 4.338 4.550 -0.001 0.000 0.288 322 Y C 1.415 177.085 175.900 -0.383 0.000 1.146 322 Y CA 1.573 59.356 58.100 -0.528 0.000 1.164 322 Y CB -0.088 37.867 38.460 -0.842 0.000 0.982 322 Y HN -0.027 nan 8.280 nan 0.000 0.515 323 F N 0.546 120.411 119.950 -0.141 0.000 2.811 323 F HA 0.076 4.602 4.527 -0.001 0.000 0.301 323 F C 2.099 177.812 175.800 -0.144 0.000 1.151 323 F CA 0.707 58.597 58.000 -0.182 0.000 1.412 323 F CB -0.341 38.690 39.000 0.053 0.000 1.113 323 F HN 0.243 nan 8.300 nan 0.000 0.579 324 E N -0.661 119.551 120.200 0.021 0.000 2.364 324 E HA -0.040 4.309 4.350 -0.001 0.000 0.196 324 E C 2.049 178.624 176.600 -0.042 0.000 0.990 324 E CA 0.384 56.794 56.400 0.018 0.000 0.886 324 E CB 0.307 30.032 29.700 0.041 0.000 0.866 324 E HN 0.202 nan 8.360 nan 0.000 0.493 325 M N 0.048 119.572 119.600 -0.128 0.000 2.412 325 M HA 0.096 4.575 4.480 -0.001 0.000 0.263 325 M C 0.620 176.808 176.300 -0.186 0.000 1.122 325 M CA 0.869 56.095 55.300 -0.123 0.000 1.179 325 M CB -0.031 32.517 32.600 -0.086 0.000 1.335 325 M HN -0.192 nan 8.290 nan 0.000 0.465 326 K N 0.791 120.971 120.400 -0.367 0.000 2.526 326 K HA 0.316 4.636 4.320 -0.001 0.000 0.214 326 K C -2.510 174.001 176.600 -0.149 0.000 1.088 326 K CA -1.773 54.327 56.287 -0.311 0.000 1.058 326 K CB 0.182 32.364 32.500 -0.530 0.000 1.653 326 K HN -0.049 nan 8.250 nan 0.000 0.521 327 P HA -0.058 nan 4.420 nan 0.000 0.261 327 P C 0.087 177.349 177.300 -0.064 0.000 1.183 327 P CA 0.244 63.327 63.100 -0.029 0.000 0.761 327 P CB 0.390 32.068 31.700 -0.036 0.000 0.785 333 T N -0.438 114.133 114.554 0.027 0.000 3.135 333 T HA 0.873 5.223 4.350 -0.001 0.000 0.357 333 T C -0.235 174.501 174.700 0.059 0.000 1.112 333 T CA 0.058 62.182 62.100 0.041 0.000 1.290 333 T CB 0.948 69.838 68.868 0.038 0.000 1.018 333 T HN 0.500 nan 8.240 nan 0.000 0.527 334 A N 2.549 125.406 122.820 0.063 0.000 2.250 334 A HA 0.844 5.163 4.320 -0.001 0.000 0.283 334 A C -0.784 176.888 177.584 0.148 0.000 1.206 334 A CA -0.810 51.276 52.037 0.082 0.000 0.840 334 A CB 0.581 19.613 19.000 0.053 0.000 1.220 334 A HN 1.026 nan 8.150 nan 0.000 0.505 335 Y N -1.066 119.221 120.300 -0.021 0.000 2.519 335 Y HA 0.511 5.061 4.550 -0.001 0.000 0.336 335 Y C -2.625 173.233 175.900 -0.070 0.000 1.089 335 Y CA -1.931 56.143 58.100 -0.043 0.000 1.025 335 Y CB 1.608 40.032 38.460 -0.060 0.000 1.318 335 Y HN 0.503 nan 8.280 nan 0.000 0.452 336 P HA 0.164 nan 4.420 nan 0.000 0.263 336 P C -1.078 175.772 177.300 -0.749 0.000 1.247 336 P CA 0.327 63.088 63.100 -0.566 0.000 0.876 336 P CB 0.299 31.709 31.700 -0.484 0.000 0.928 337 T N 4.332 118.713 114.554 -0.287 0.000 2.738 337 T HA 0.329 4.678 4.350 -0.001 0.000 0.298 337 T C 0.022 174.661 174.700 -0.102 0.000 0.962 337 T CA -0.158 61.815 62.100 -0.213 0.000 0.972 337 T CB -0.170 68.697 68.868 -0.002 0.000 0.928 337 T HN 0.184 nan 8.240 nan 0.000 0.474 338 F N 2.618 122.591 119.950 0.038 0.000 2.461 338 F HA 0.509 5.036 4.527 -0.001 0.000 0.321 338 F C 1.286 177.104 175.800 0.029 0.000 1.203 338 F CA -1.286 56.726 58.000 0.020 0.000 1.238 338 F CB -0.053 38.953 39.000 0.010 0.000 1.528 338 F HN 0.594 nan 8.300 nan 0.000 0.554 339 A N 0.000 122.907 122.820 0.145 0.000 2.254 339 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 339 A CA 0.000 52.091 52.037 0.091 0.000 0.836 339 A CB 0.000 19.039 19.000 0.065 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486