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 1dkd_1_D DATA FIRST_RESID 191 DATA SEQUENCE EGMQFDRGYL SPYFINKPET GAVELESPFI LLADKKISNI REMLPVLEAV DATA SEQUENCE AKAGKPLLII AEDVEGEALA TLVVNTMRGI VKVAAVKAPG FGDRRKAMLQ DATA SEQUENCE DIATLTGGTV ISEEIGMELE KATLEDLGQA KRVVINKDTT TIIDGV 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 191 E HA 0.000 nan 4.350 nan 0.000 0.291 191 E C 0.000 176.609 176.600 0.014 0.000 1.382 191 E CA 0.000 56.406 56.400 0.010 0.000 0.976 191 E CB 0.000 29.705 29.700 0.008 0.000 0.812 192 G N 0.021 108.832 108.800 0.017 0.000 2.658 192 G HA2 0.698 4.658 3.960 0.000 0.000 0.292 192 G HA3 0.698 4.658 3.960 0.000 0.000 0.292 192 G C -0.477 174.445 174.900 0.036 0.000 1.320 192 G CA 0.104 45.217 45.100 0.022 0.000 0.933 192 G HN 0.650 nan 8.290 nan 0.000 0.476 193 M N -0.042 119.590 119.600 0.053 0.000 2.575 193 M HA 0.617 5.097 4.480 0.000 0.000 0.284 193 M C -1.826 174.527 176.300 0.088 0.000 1.253 193 M CA -0.747 54.608 55.300 0.091 0.000 0.861 193 M CB 2.752 35.434 32.600 0.138 0.000 1.733 193 M HN 0.591 nan 8.290 nan 0.000 0.462 194 Q N 3.254 123.123 119.800 0.114 0.000 2.284 194 Q HA 0.585 4.925 4.340 0.000 0.000 0.269 194 Q C -2.235 173.843 176.000 0.129 0.000 1.026 194 Q CA -0.592 55.221 55.803 0.017 0.000 0.831 194 Q CB 2.105 30.827 28.738 -0.026 0.000 1.322 194 Q HN 0.632 nan 8.270 nan 0.000 0.419 195 F N -0.180 119.755 119.950 -0.025 0.000 2.629 195 F HA 0.534 5.061 4.527 0.000 0.000 0.316 195 F C -0.433 175.344 175.800 -0.038 0.000 1.081 195 F CA -1.213 56.767 58.000 -0.032 0.000 0.954 195 F CB 1.004 39.979 39.000 -0.042 0.000 1.337 195 F HN 0.275 nan 8.300 nan 0.000 0.474 196 D N 2.388 122.879 120.400 0.150 0.000 2.934 196 D HA 0.139 4.779 4.640 0.000 0.000 0.237 196 D C -0.263 176.070 176.300 0.056 0.000 1.158 196 D CA 0.286 54.313 54.000 0.045 0.000 0.971 196 D CB -0.201 40.625 40.800 0.043 0.000 1.123 196 D HN 0.256 nan 8.370 nan 0.000 0.467 197 R N 0.289 120.808 120.500 0.032 0.000 2.502 197 R HA 0.520 4.860 4.340 0.000 0.000 0.300 197 R C 0.446 176.696 176.300 -0.084 0.000 0.984 197 R CA -0.652 55.477 56.100 0.048 0.000 0.882 197 R CB 2.126 32.590 30.300 0.273 0.000 1.180 197 R HN 0.154 nan 8.270 nan 0.000 0.444 198 G N 1.311 110.046 108.800 -0.109 0.000 2.568 198 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 198 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 198 G C -0.642 174.193 174.900 -0.109 0.000 1.347 198 G CA -0.479 44.492 45.100 -0.214 0.000 1.039 198 G HN 0.467 nan 8.290 nan 0.000 0.523 199 Y N -1.198 119.135 120.300 0.054 0.000 2.480 199 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 199 Y C 1.195 177.195 175.900 0.168 0.000 1.220 199 Y CA -1.136 57.049 58.100 0.142 0.000 1.430 199 Y CB 0.533 39.115 38.460 0.203 0.000 1.311 199 Y HN 0.186 nan 8.280 nan 0.000 0.575 200 L N 1.680 123.200 121.223 0.494 0.000 2.478 200 L HA 0.053 4.393 4.340 0.000 0.000 0.223 200 L C 0.696 177.748 176.870 0.303 0.000 1.140 200 L CA 1.064 56.119 54.840 0.358 0.000 0.842 200 L CB -0.028 42.237 42.059 0.343 0.000 0.953 200 L HN 0.800 nan 8.230 nan 0.000 0.452 201 S N -1.485 114.403 115.700 0.313 0.000 2.566 201 S HA 0.332 4.802 4.470 0.000 0.000 0.273 201 S C -2.192 172.197 174.600 -0.351 0.000 1.157 201 S CA -1.065 57.075 58.200 -0.101 0.000 0.938 201 S CB 1.703 64.613 63.200 -0.484 0.000 1.087 201 S HN -0.200 nan 8.310 nan 0.000 0.474 202 P HA -0.051 nan 4.420 nan 0.000 0.225 202 P C 0.618 177.517 177.300 -0.668 0.000 1.148 202 P CA 0.824 63.420 63.100 -0.841 0.000 0.779 202 P CB -0.161 31.224 31.700 -0.525 0.000 0.780 203 Y N -1.766 118.279 120.300 -0.425 0.000 2.632 203 Y HA 0.028 4.578 4.550 0.000 0.000 0.301 203 Y C 1.852 177.577 175.900 -0.291 0.000 1.172 203 Y CA 0.363 58.258 58.100 -0.342 0.000 1.328 203 Y CB -1.165 37.096 38.460 -0.331 0.000 1.016 203 Y HN -0.132 nan 8.280 nan 0.000 0.529 204 F N -0.519 119.375 119.950 -0.093 0.000 2.615 204 F HA 0.096 4.623 4.527 0.000 0.000 0.297 204 F C 1.078 176.813 175.800 -0.108 0.000 1.124 204 F CA -0.719 57.239 58.000 -0.071 0.000 1.451 204 F CB -0.621 38.346 39.000 -0.055 0.000 1.103 204 F HN -0.174 nan 8.300 nan 0.000 0.569 205 I N 2.630 123.167 120.570 -0.055 0.000 2.752 205 I HA -0.164 4.006 4.170 0.000 0.000 0.289 205 I C 0.831 176.952 176.117 0.006 0.000 1.197 205 I CA 0.470 61.729 61.300 -0.068 0.000 1.432 205 I CB 0.310 38.214 38.000 -0.159 0.000 1.359 205 I HN 0.201 nan 8.210 nan 0.000 0.571 206 N N 5.250 123.962 118.700 0.020 0.000 2.194 206 N HA 0.072 4.812 4.740 0.000 0.000 0.231 206 N C -0.389 175.130 175.510 0.016 0.000 1.247 206 N CA -0.254 52.811 53.050 0.025 0.000 0.884 206 N CB 0.619 39.126 38.487 0.033 0.000 1.146 206 N HN 0.316 nan 8.380 nan 0.000 0.516 207 K N 1.107 121.514 120.400 0.012 0.000 2.920 207 K HA 0.337 4.657 4.320 0.000 0.000 0.175 207 K C -2.160 174.445 176.600 0.008 0.000 1.099 207 K CA -1.553 54.741 56.287 0.011 0.000 0.939 207 K CB 2.275 34.784 32.500 0.015 0.000 1.148 207 K HN -0.097 nan 8.250 nan 0.000 0.613 208 P HA -0.278 nan 4.420 nan 0.000 0.216 208 P C 1.327 178.631 177.300 0.005 0.000 1.154 208 P CA 1.479 64.580 63.100 0.002 0.000 0.865 208 P CB 0.359 32.062 31.700 0.004 0.000 0.789 209 E N -0.149 120.056 120.200 0.007 0.000 2.065 209 E HA -0.226 4.124 4.350 0.000 0.000 0.201 209 E C 1.547 178.153 176.600 0.010 0.000 1.016 209 E CA 2.624 59.029 56.400 0.008 0.000 0.818 209 E CB -1.995 27.709 29.700 0.007 0.000 0.749 209 E HN 0.352 nan 8.360 nan 0.000 0.453 210 T N -3.655 110.907 114.554 0.014 0.000 3.060 210 T HA 0.404 4.754 4.350 0.000 0.000 0.249 210 T C 1.351 176.070 174.700 0.032 0.000 1.079 210 T CA 0.513 62.624 62.100 0.019 0.000 1.013 210 T CB 0.142 69.021 68.868 0.017 0.000 0.975 210 T HN 0.503 nan 8.240 nan 0.000 0.518 211 G N 1.107 109.925 108.800 0.031 0.000 2.272 211 G HA2 0.142 4.102 3.960 0.000 0.000 0.280 211 G HA3 0.142 4.102 3.960 0.000 0.000 0.280 211 G C 0.085 175.041 174.900 0.093 0.000 1.067 211 G CA -0.051 45.078 45.100 0.049 0.000 0.902 211 G HN 1.219 nan 8.290 nan 0.000 0.500 212 A N -1.365 121.494 122.820 0.064 0.000 2.485 212 A HA 0.943 5.263 4.320 0.000 0.000 0.292 212 A C -0.298 177.323 177.584 0.062 0.000 1.147 212 A CA -0.335 51.755 52.037 0.090 0.000 0.750 212 A CB 2.076 21.113 19.000 0.062 0.000 1.331 212 A HN 1.278 nan 8.150 nan 0.000 0.419 213 V N 1.069 121.033 119.914 0.083 0.000 2.398 213 V HA 0.480 4.600 4.120 0.000 0.000 0.286 213 V C -0.371 175.742 176.094 0.032 0.000 1.026 213 V CA -0.329 62.007 62.300 0.059 0.000 0.868 213 V CB 1.186 33.059 31.823 0.084 0.000 0.982 213 V HN 0.882 nan 8.190 nan 0.000 0.443 214 E N 5.095 125.306 120.200 0.018 0.000 2.218 214 E HA 0.613 4.963 4.350 0.000 0.000 0.263 214 E C -1.506 175.093 176.600 -0.002 0.000 0.879 214 E CA -0.563 55.840 56.400 0.004 0.000 0.762 214 E CB 2.457 32.159 29.700 0.004 0.000 1.166 214 E HN 0.520 nan 8.360 nan 0.000 0.415 215 L N 2.547 123.764 121.223 -0.011 0.000 2.362 215 L HA 0.439 4.779 4.340 0.000 0.000 0.275 215 L C -0.152 176.703 176.870 -0.024 0.000 0.998 215 L CA -0.965 53.864 54.840 -0.017 0.000 0.820 215 L CB 1.702 43.748 42.059 -0.022 0.000 1.270 215 L HN 0.329 nan 8.230 nan 0.000 0.415 216 E N 1.539 121.722 120.200 -0.028 0.000 2.175 216 E HA 0.248 4.598 4.350 0.000 0.000 0.278 216 E C -0.046 176.518 176.600 -0.061 0.000 0.969 216 E CA -0.314 56.063 56.400 -0.038 0.000 0.796 216 E CB 1.771 31.452 29.700 -0.032 0.000 1.104 216 E HN 0.591 nan 8.360 nan 0.000 0.395 217 S N 1.961 117.616 115.700 -0.075 0.000 3.550 217 S HA -0.134 4.336 4.470 0.000 0.000 0.372 217 S C -2.149 172.349 174.600 -0.169 0.000 0.966 217 S CA 0.408 58.535 58.200 -0.121 0.000 1.229 217 S CB -1.281 61.842 63.200 -0.128 0.000 0.917 217 S HN 0.411 nan 8.310 nan 0.000 0.496 218 P HA 0.563 nan 4.420 nan 0.000 0.281 218 P C -0.119 177.118 177.300 -0.105 0.000 1.264 218 P CA -0.677 62.365 63.100 -0.097 0.000 0.824 218 P CB 0.610 32.294 31.700 -0.027 0.000 1.092 219 F N 0.280 120.223 119.950 -0.011 0.000 2.378 219 F HA 0.453 4.980 4.527 -0.000 0.000 0.325 219 F C 0.799 176.593 175.800 -0.010 0.000 1.097 219 F CA -0.383 57.612 58.000 -0.008 0.000 1.079 219 F CB 0.712 39.706 39.000 -0.009 0.000 1.240 219 F HN 0.059 nan 8.300 nan 0.000 0.519 220 I N 3.715 124.428 120.570 0.238 0.000 2.478 220 I HA 0.259 4.429 4.170 0.000 0.000 0.287 220 I C -1.413 174.747 176.117 0.070 0.000 1.042 220 I CA -0.895 60.475 61.300 0.116 0.000 1.067 220 I CB 1.906 39.960 38.000 0.090 0.000 1.233 220 I HN 0.231 nan 8.210 nan 0.000 0.431 221 L N 8.181 129.427 121.223 0.038 0.000 2.272 221 L HA 0.568 4.908 4.340 0.000 0.000 0.289 221 L C -1.152 175.721 176.870 0.005 0.000 1.032 221 L CA -0.054 54.790 54.840 0.007 0.000 0.810 221 L CB 0.925 42.979 42.059 -0.008 0.000 1.205 221 L HN 0.444 nan 8.230 nan 0.000 0.422 222 L N 6.162 127.383 121.223 -0.004 0.000 2.298 222 L HA 0.852 5.193 4.340 0.000 0.000 0.284 222 L C -0.231 176.629 176.870 -0.018 0.000 1.013 222 L CA -0.529 54.303 54.840 -0.013 0.000 0.824 222 L CB 1.371 43.420 42.059 -0.017 0.000 1.221 222 L HN 0.806 nan 8.230 nan 0.000 0.418 223 A N 1.723 124.532 122.820 -0.019 0.000 2.414 223 A HA 0.518 4.838 4.320 0.000 0.000 0.306 223 A C -0.225 177.348 177.584 -0.019 0.000 1.054 223 A CA -0.615 51.412 52.037 -0.016 0.000 0.724 223 A CB 1.242 20.237 19.000 -0.009 0.000 1.267 223 A HN 0.760 nan 8.150 nan 0.000 0.418 224 D N 1.239 121.629 120.400 -0.017 0.000 2.434 224 D HA 0.111 4.751 4.640 0.000 0.000 0.232 224 D C 0.173 176.469 176.300 -0.007 0.000 1.166 224 D CA 0.017 54.007 54.000 -0.017 0.000 0.830 224 D CB -0.177 40.614 40.800 -0.016 0.000 0.960 224 D HN 0.627 nan 8.370 nan 0.000 0.497 225 K N -1.339 119.059 120.400 -0.002 0.000 2.409 225 K HA 0.429 4.749 4.320 0.000 0.000 0.252 225 K C -0.607 176.000 176.600 0.012 0.000 1.036 225 K CA -1.163 55.127 56.287 0.006 0.000 0.871 225 K CB 2.000 34.504 32.500 0.006 0.000 1.374 225 K HN -0.190 nan 8.250 nan 0.000 0.459 226 K N 1.813 122.224 120.400 0.018 0.000 2.201 226 K HA 0.284 4.604 4.320 0.000 0.000 0.278 226 K C -0.932 175.683 176.600 0.026 0.000 1.027 226 K CA -0.529 55.773 56.287 0.026 0.000 0.909 226 K CB 0.617 33.134 32.500 0.029 0.000 1.062 226 K HN 0.598 nan 8.250 nan 0.000 0.465 227 I N 4.071 124.660 120.570 0.032 0.000 2.312 227 I HA 0.024 4.194 4.170 0.000 0.000 0.290 227 I C 0.937 177.077 176.117 0.038 0.000 1.008 227 I CA -0.125 61.194 61.300 0.032 0.000 1.226 227 I CB 1.625 39.646 38.000 0.035 0.000 1.371 227 I HN 0.732 nan 8.210 nan 0.000 0.468 228 S N 3.067 118.786 115.700 0.031 0.000 2.619 228 S HA 0.088 4.558 4.470 0.000 0.000 0.238 228 S C 0.514 175.130 174.600 0.028 0.000 1.068 228 S CA -0.373 57.846 58.200 0.032 0.000 0.926 228 S CB 0.060 63.277 63.200 0.027 0.000 0.864 228 S HN 0.687 nan 8.310 nan 0.000 0.493 229 N N 1.111 119.824 118.700 0.023 0.000 2.444 229 N HA 0.296 5.036 4.740 0.000 0.000 0.262 229 N C 0.389 175.911 175.510 0.020 0.000 0.974 229 N CA -0.437 52.624 53.050 0.019 0.000 0.933 229 N CB 0.745 39.241 38.487 0.014 0.000 1.137 229 N HN -0.004 nan 8.380 nan 0.000 0.498 230 I N 3.566 124.149 120.570 0.022 0.000 2.700 230 I HA -0.148 4.023 4.170 0.000 0.000 0.261 230 I C 1.925 178.051 176.117 0.015 0.000 1.219 230 I CA 0.931 62.245 61.300 0.022 0.000 1.463 230 I CB -0.432 37.583 38.000 0.025 0.000 1.092 230 I HN 0.639 nan 8.210 nan 0.000 0.452 231 R N 1.272 121.779 120.500 0.012 0.000 2.096 231 R HA -0.214 4.126 4.340 0.000 0.000 0.240 231 R C 2.036 178.339 176.300 0.004 0.000 1.139 231 R CA 1.774 57.878 56.100 0.007 0.000 0.952 231 R CB -0.614 29.689 30.300 0.006 0.000 0.854 231 R HN 0.609 nan 8.270 nan 0.000 0.436 232 E N -0.530 119.673 120.200 0.005 0.000 2.409 232 E HA -0.137 4.213 4.350 0.000 0.000 0.198 232 E C 1.167 177.767 176.600 -0.001 0.000 1.024 232 E CA 0.791 57.192 56.400 0.001 0.000 0.861 232 E CB -0.040 29.661 29.700 0.002 0.000 0.788 232 E HN 0.200 nan 8.360 nan 0.000 0.521 233 M N 0.520 120.121 119.600 0.003 0.000 2.509 233 M HA 0.153 4.633 4.480 0.000 0.000 0.250 233 M C 1.948 178.246 176.300 -0.002 0.000 1.132 233 M CA 0.349 55.649 55.300 0.001 0.000 1.080 233 M CB -0.166 32.441 32.600 0.011 0.000 1.408 233 M HN 0.224 nan 8.290 nan 0.000 0.484 234 L N 0.240 121.463 121.223 -0.000 0.000 2.042 234 L HA -0.194 4.146 4.340 0.000 0.000 0.210 234 L C -0.411 176.454 176.870 -0.009 0.000 1.076 234 L CA 1.641 56.480 54.840 -0.001 0.000 0.749 234 L CB -2.265 39.794 42.059 0.001 0.000 0.893 234 L HN 0.175 nan 8.230 nan 0.000 0.432 235 P HA -0.128 nan 4.420 nan 0.000 0.215 235 P C 2.002 179.282 177.300 -0.033 0.000 1.157 235 P CA 1.094 64.181 63.100 -0.021 0.000 0.863 235 P CB 0.096 31.782 31.700 -0.023 0.000 0.787 236 V N -0.679 119.211 119.914 -0.040 0.000 2.358 236 V HA -0.200 3.920 4.120 0.000 0.000 0.246 236 V C 2.402 178.466 176.094 -0.050 0.000 1.047 236 V CA 1.532 63.795 62.300 -0.062 0.000 1.035 236 V CB -1.121 30.664 31.823 -0.064 0.000 0.658 236 V HN 0.066 nan 8.190 nan 0.000 0.452 237 L N -0.136 121.073 121.223 -0.023 0.000 2.083 237 L HA -0.209 4.131 4.340 0.000 0.000 0.209 237 L C 2.568 179.438 176.870 -0.000 0.000 1.083 237 L CA 2.067 56.904 54.840 -0.005 0.000 0.752 237 L CB -0.499 41.565 42.059 0.008 0.000 0.899 237 L HN 0.455 nan 8.230 nan 0.000 0.433 238 E N 0.455 120.652 120.200 -0.006 0.000 2.047 238 E HA -0.234 4.116 4.350 0.000 0.000 0.191 238 E C 2.232 178.830 176.600 -0.003 0.000 0.987 238 E CA 1.228 57.628 56.400 -0.001 0.000 0.799 238 E CB -0.046 29.652 29.700 -0.004 0.000 0.752 238 E HN 0.404 nan 8.360 nan 0.000 0.449 239 A N 0.596 123.402 122.820 -0.022 0.000 1.908 239 A HA -0.148 4.172 4.320 0.000 0.000 0.218 239 A C 2.419 179.996 177.584 -0.012 0.000 1.181 239 A CA 1.622 53.641 52.037 -0.030 0.000 0.627 239 A CB -0.705 18.251 19.000 -0.073 0.000 0.818 239 A HN 0.248 nan 8.150 nan 0.000 0.445 240 V N -0.269 119.634 119.914 -0.019 0.000 2.358 240 V HA -0.207 3.913 4.120 0.000 0.000 0.246 240 V C 3.051 179.204 176.094 0.099 0.000 1.047 240 V CA 1.807 64.143 62.300 0.059 0.000 1.035 240 V CB -1.273 30.584 31.823 0.056 0.000 0.658 240 V HN 0.620 nan 8.190 nan 0.000 0.452 241 A N 0.516 123.370 122.820 0.056 0.000 1.883 241 A HA -0.260 4.060 4.320 0.000 0.000 0.217 241 A C 2.486 180.100 177.584 0.050 0.000 1.186 241 A CA 2.897 54.964 52.037 0.050 0.000 0.624 241 A CB -0.851 18.169 19.000 0.033 0.000 0.822 241 A HN 0.526 nan 8.150 nan 0.000 0.444 242 K N -0.638 119.787 120.400 0.042 0.000 2.152 242 K HA 0.189 4.509 4.320 0.000 0.000 0.206 242 K C 2.150 178.784 176.600 0.056 0.000 1.048 242 K CA 1.912 58.222 56.287 0.039 0.000 0.933 242 K CB -1.295 31.221 32.500 0.027 0.000 0.721 242 K HN 1.034 nan 8.250 nan 0.000 0.447 243 A N -0.467 122.407 122.820 0.090 0.000 2.206 243 A HA 0.430 4.751 4.320 0.000 0.000 0.211 243 A C 2.039 179.681 177.584 0.097 0.000 1.158 243 A CA 1.067 53.180 52.037 0.126 0.000 0.761 243 A CB -0.790 18.368 19.000 0.263 0.000 0.801 243 A HN 1.643 nan 8.150 nan 0.000 0.473 244 G N -0.494 108.352 108.800 0.076 0.000 2.221 244 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 244 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 244 G C -0.005 174.916 174.900 0.034 0.000 1.041 244 G CA 0.840 45.968 45.100 0.046 0.000 0.807 244 G HN 0.638 nan 8.290 nan 0.000 0.502 245 K N -0.124 120.316 120.400 0.067 0.000 2.385 245 K HA 0.591 4.911 4.320 0.000 0.000 0.248 245 K C -2.646 173.994 176.600 0.065 0.000 0.955 245 K CA -2.248 54.049 56.287 0.016 0.000 0.816 245 K CB 2.392 34.828 32.500 -0.108 0.000 1.250 245 K HN -0.016 nan 8.250 nan 0.000 0.434 246 P HA 0.199 nan 4.420 nan 0.000 0.274 246 P C -1.407 175.935 177.300 0.071 0.000 1.246 246 P CA -0.655 62.465 63.100 0.034 0.000 0.795 246 P CB 0.514 32.215 31.700 0.000 0.000 1.006 247 L N 1.544 122.797 121.223 0.050 0.000 2.410 247 L HA 0.577 4.917 4.340 0.000 0.000 0.270 247 L C -1.654 175.210 176.870 -0.010 0.000 0.983 247 L CA -0.876 54.000 54.840 0.061 0.000 0.822 247 L CB 1.667 43.763 42.059 0.062 0.000 1.285 247 L HN 0.123 nan 8.230 nan 0.000 0.409 248 L N 6.177 127.404 121.223 0.006 0.000 2.296 248 L HA 0.652 4.992 4.340 0.000 0.000 0.286 248 L C -1.146 175.715 176.870 -0.015 0.000 1.023 248 L CA -0.026 54.795 54.840 -0.032 0.000 0.812 248 L CB 1.169 43.227 42.059 -0.001 0.000 1.223 248 L HN 0.566 nan 8.230 nan 0.000 0.421 249 I N 6.362 126.902 120.570 -0.050 0.000 2.362 249 I HA 0.383 4.553 4.170 0.000 0.000 0.289 249 I C -0.751 175.369 176.117 0.005 0.000 0.994 249 I CA -0.558 60.729 61.300 -0.021 0.000 1.158 249 I CB 1.477 39.458 38.000 -0.032 0.000 1.315 249 I HN 0.405 nan 8.210 nan 0.000 0.451 250 I N 5.911 126.494 120.570 0.021 0.000 2.355 250 I HA 0.714 4.884 4.170 0.000 0.000 0.288 250 I C 0.249 176.368 176.117 0.003 0.000 0.999 250 I CA -0.356 60.962 61.300 0.030 0.000 1.163 250 I CB 0.939 38.955 38.000 0.027 0.000 1.316 250 I HN 0.643 nan 8.210 nan 0.000 0.454 251 A N 4.631 127.455 122.820 0.006 0.000 2.567 251 A HA 0.631 4.951 4.320 0.000 0.000 0.289 251 A C 0.705 178.286 177.584 -0.005 0.000 1.177 251 A CA -0.331 51.705 52.037 -0.001 0.000 0.694 251 A CB 1.138 20.147 19.000 0.014 0.000 1.292 251 A HN 0.512 nan 8.150 nan 0.000 0.425 252 E N -0.160 120.038 120.200 -0.003 0.000 2.118 252 E HA 0.010 4.360 4.350 0.000 0.000 0.195 252 E C -0.032 176.579 176.600 0.018 0.000 0.992 252 E CA 2.183 58.583 56.400 -0.001 0.000 0.804 252 E CB 0.141 29.847 29.700 0.010 0.000 0.741 252 E HN 0.645 nan 8.360 nan 0.000 0.458 253 D N -2.801 117.618 120.400 0.031 0.000 2.807 253 D HA 0.213 4.853 4.640 0.000 0.000 0.279 253 D C -1.879 174.456 176.300 0.058 0.000 1.247 253 D CA -0.463 53.567 54.000 0.050 0.000 0.749 253 D CB 0.991 41.822 40.800 0.052 0.000 1.264 253 D HN -0.185 nan 8.370 nan 0.000 0.421 254 V N 1.839 121.801 119.914 0.079 0.000 2.711 254 V HA 0.716 4.836 4.120 0.000 0.000 0.304 254 V C -0.370 175.781 176.094 0.095 0.000 1.097 254 V CA -0.599 61.754 62.300 0.090 0.000 0.906 254 V CB 1.714 33.610 31.823 0.121 0.000 1.015 254 V HN 0.680 nan 8.190 nan 0.000 0.427 255 E N 3.593 123.839 120.200 0.077 0.000 2.343 255 E HA 0.673 5.023 4.350 0.000 0.000 0.257 255 E C 0.450 177.082 176.600 0.054 0.000 1.079 255 E CA 0.178 56.619 56.400 0.068 0.000 0.891 255 E CB 1.055 30.789 29.700 0.058 0.000 1.732 255 E HN 1.499 nan 8.360 nan 0.000 0.465 256 G N 1.004 109.830 108.800 0.044 0.000 2.596 256 G HA2 -0.343 3.617 3.960 0.000 0.000 0.295 256 G HA3 -0.343 3.617 3.960 0.000 0.000 0.295 256 G C 0.724 175.643 174.900 0.031 0.000 1.240 256 G CA 0.686 45.806 45.100 0.034 0.000 0.985 256 G HN 0.515 nan 8.290 nan 0.000 0.555 257 E N 0.606 120.822 120.200 0.026 0.000 2.208 257 E HA 0.063 4.413 4.350 0.000 0.000 0.193 257 E C 2.944 179.563 176.600 0.032 0.000 0.988 257 E CA 1.591 58.004 56.400 0.022 0.000 0.828 257 E CB -0.680 29.030 29.700 0.017 0.000 0.763 257 E HN 0.800 nan 8.360 nan 0.000 0.478 258 A N 1.308 124.153 122.820 0.041 0.000 1.883 258 A HA -0.179 4.141 4.320 0.000 0.000 0.217 258 A C 2.224 179.855 177.584 0.079 0.000 1.186 258 A CA 1.321 53.391 52.037 0.054 0.000 0.624 258 A CB -0.574 18.459 19.000 0.055 0.000 0.822 258 A HN 0.251 nan 8.150 nan 0.000 0.444 259 L N -0.403 120.870 121.223 0.083 0.000 2.056 259 L HA 0.009 4.349 4.340 0.000 0.000 0.207 259 L C 2.693 179.599 176.870 0.059 0.000 1.078 259 L CA 2.074 56.979 54.840 0.108 0.000 0.749 259 L CB -0.928 41.186 42.059 0.091 0.000 0.901 259 L HN 0.351 nan 8.230 nan 0.000 0.433 260 A N -1.035 121.803 122.820 0.029 0.000 1.877 260 A HA -0.239 4.081 4.320 0.000 0.000 0.216 260 A C 2.353 179.935 177.584 -0.002 0.000 1.186 260 A CA 2.526 54.560 52.037 -0.004 0.000 0.620 260 A CB -1.395 17.602 19.000 -0.006 0.000 0.822 260 A HN 0.607 nan 8.150 nan 0.000 0.443 261 T N -1.582 112.984 114.554 0.021 0.000 2.867 261 T HA -0.037 4.313 4.350 0.000 0.000 0.268 261 T C 1.810 176.539 174.700 0.049 0.000 1.057 261 T CA 1.389 63.503 62.100 0.023 0.000 1.136 261 T CB -0.530 68.354 68.868 0.027 0.000 0.874 261 T HN 0.293 nan 8.240 nan 0.000 0.466 262 L N 0.408 121.686 121.223 0.092 0.000 2.056 262 L HA -0.002 4.338 4.340 0.000 0.000 0.207 262 L C 2.974 179.957 176.870 0.188 0.000 1.078 262 L CA 0.831 55.770 54.840 0.165 0.000 0.749 262 L CB -0.558 41.663 42.059 0.270 0.000 0.901 262 L HN 0.167 nan 8.230 nan 0.000 0.433 263 V N -0.867 119.106 119.914 0.099 0.000 2.379 263 V HA -0.207 3.913 4.120 0.000 0.000 0.245 263 V C 2.378 178.451 176.094 -0.036 0.000 1.044 263 V CA 1.219 63.512 62.300 -0.011 0.000 1.036 263 V CB 0.112 31.819 31.823 -0.193 0.000 0.664 263 V HN 0.164 nan 8.190 nan 0.000 0.453 264 V N 0.610 120.493 119.914 -0.051 0.000 2.343 264 V HA -0.221 3.899 4.120 0.000 0.000 0.247 264 V C 2.171 178.251 176.094 -0.022 0.000 1.051 264 V CA 2.063 64.325 62.300 -0.062 0.000 1.036 264 V CB -0.704 31.085 31.823 -0.057 0.000 0.654 264 V HN 0.594 nan 8.190 nan 0.000 0.451 265 N N -0.537 118.169 118.700 0.010 0.000 2.457 265 N HA -0.080 4.660 4.740 0.000 0.000 0.180 265 N C 1.778 177.308 175.510 0.035 0.000 1.050 265 N CA 1.338 54.401 53.050 0.020 0.000 0.906 265 N CB 0.081 38.585 38.487 0.028 0.000 0.968 265 N HN 0.443 nan 8.380 nan 0.000 0.445 266 T N 1.433 116.021 114.554 0.057 0.000 2.851 266 T HA 0.013 4.363 4.350 0.000 0.000 0.262 266 T C 1.900 176.625 174.700 0.042 0.000 1.043 266 T CA 0.387 62.531 62.100 0.074 0.000 1.140 266 T CB 0.031 68.986 68.868 0.145 0.000 0.872 266 T HN 0.109 nan 8.240 nan 0.000 0.446 267 M N 1.351 120.961 119.600 0.016 0.000 2.159 267 M HA -0.006 4.474 4.480 0.000 0.000 0.263 267 M C 1.849 178.144 176.300 -0.008 0.000 1.063 267 M CA 1.617 56.911 55.300 -0.009 0.000 1.110 267 M CB -0.610 31.956 32.600 -0.058 0.000 1.374 267 M HN 0.081 nan 8.290 nan 0.000 0.411 268 R N -0.416 120.079 120.500 -0.007 0.000 2.307 268 R HA 0.072 4.412 4.340 0.000 0.000 0.199 268 R C 1.087 177.389 176.300 0.004 0.000 1.000 268 R CA 0.592 56.689 56.100 -0.005 0.000 1.023 268 R CB -0.308 29.988 30.300 -0.007 0.000 0.908 268 R HN 0.714 nan 8.270 nan 0.000 0.473 269 G N 0.820 109.627 108.800 0.013 0.000 2.160 269 G HA2 -0.228 3.732 3.960 0.000 0.000 0.251 269 G HA3 -0.228 3.732 3.960 0.000 0.000 0.251 269 G C 0.664 175.575 174.900 0.018 0.000 1.008 269 G CA 0.112 45.222 45.100 0.016 0.000 0.724 269 G HN 0.218 nan 8.290 nan 0.000 0.514 270 I N -0.331 120.251 120.570 0.019 0.000 2.584 270 I HA 0.157 4.327 4.170 0.000 0.000 0.255 270 I C 1.633 177.765 176.117 0.027 0.000 1.145 270 I CA 1.916 63.227 61.300 0.020 0.000 1.462 270 I CB -0.781 37.229 38.000 0.017 0.000 1.102 270 I HN 0.512 nan 8.210 nan 0.000 0.433 271 V N -1.521 118.413 119.914 0.034 0.000 3.165 271 V HA 0.591 4.711 4.120 0.000 0.000 0.309 271 V C -0.639 175.482 176.094 0.046 0.000 1.267 271 V CA -1.081 61.243 62.300 0.041 0.000 1.067 271 V CB 2.693 34.542 31.823 0.044 0.000 1.082 271 V HN 0.115 nan 8.190 nan 0.000 0.451 272 K N 0.898 121.326 120.400 0.046 0.000 2.705 272 K HA 0.716 5.036 4.320 0.000 0.000 0.238 272 K C -1.455 175.161 176.600 0.027 0.000 0.996 272 K CA -0.298 56.016 56.287 0.045 0.000 1.007 272 K CB 1.792 34.312 32.500 0.033 0.000 1.206 272 K HN 1.324 nan 8.250 nan 0.000 0.488 273 V N 0.730 120.660 119.914 0.026 0.000 3.141 273 V HA 1.003 5.123 4.120 0.000 0.000 0.312 273 V C -1.757 174.138 176.094 -0.331 0.000 1.157 273 V CA -0.417 61.832 62.300 -0.084 0.000 1.041 273 V CB 2.054 33.843 31.823 -0.057 0.000 1.071 273 V HN 0.766 nan 8.190 nan 0.000 0.441 274 A N 2.241 124.720 122.820 -0.568 0.000 2.549 274 A HA 1.050 5.370 4.320 0.000 0.000 0.297 274 A C -0.517 176.589 177.584 -0.796 0.000 1.061 274 A CA -0.246 51.129 52.037 -1.103 0.000 0.690 274 A CB 1.685 20.410 19.000 -0.458 0.000 1.287 274 A HN 2.491 nan 8.150 nan 0.000 0.402 275 A N 0.627 122.925 122.820 -0.870 0.000 2.414 275 A HA 0.881 5.201 4.320 0.000 0.000 0.306 275 A C -0.441 177.145 177.584 0.004 0.000 1.054 275 A CA -0.059 51.838 52.037 -0.234 0.000 0.724 275 A CB 1.394 20.363 19.000 -0.051 0.000 1.267 275 A HN 2.361 nan 8.150 nan 0.000 0.418 276 V N -0.936 119.010 119.914 0.053 0.000 3.114 276 V HA 0.665 4.785 4.120 0.000 0.000 0.308 276 V C -0.587 175.571 176.094 0.105 0.000 1.168 276 V CA -1.222 61.144 62.300 0.110 0.000 1.015 276 V CB 1.594 33.491 31.823 0.124 0.000 1.050 276 V HN 0.875 nan 8.190 nan 0.000 0.433 277 K N 1.618 122.076 120.400 0.097 0.000 2.168 277 K HA 0.724 5.044 4.320 0.000 0.000 0.258 277 K C 0.326 176.942 176.600 0.026 0.000 1.010 277 K CA 0.148 56.462 56.287 0.045 0.000 0.929 277 K CB 1.427 33.935 32.500 0.013 0.000 0.998 277 K HN 1.124 nan 8.250 nan 0.000 0.479 278 A N 3.341 126.120 122.820 -0.068 0.000 2.445 278 A HA 0.233 4.553 4.320 0.000 0.000 0.242 278 A C -2.043 175.384 177.584 -0.263 0.000 1.075 278 A CA -1.081 50.845 52.037 -0.185 0.000 0.777 278 A CB -0.360 18.536 19.000 -0.173 0.000 1.013 278 A HN 0.464 nan 8.150 nan 0.000 0.493 279 P HA 0.398 nan 4.420 nan 0.000 0.274 279 P C 0.706 177.803 177.300 -0.337 0.000 1.237 279 P CA 1.315 64.202 63.100 -0.354 0.000 0.793 279 P CB 0.644 32.022 31.700 -0.536 0.000 0.977 280 G N 0.796 109.394 108.800 -0.338 0.000 2.645 280 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 280 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 280 G C -1.094 173.427 174.900 -0.633 0.000 1.322 280 G CA -0.360 44.547 45.100 -0.322 0.000 0.898 280 G HN 0.470 nan 8.290 nan 0.000 0.573 281 F N -0.440 119.498 119.950 -0.020 0.000 2.643 281 F HA 0.630 5.157 4.527 0.000 0.000 0.314 281 F C 1.228 177.017 175.800 -0.018 0.000 1.096 281 F CA 0.681 58.672 58.000 -0.015 0.000 0.953 281 F CB 1.270 40.266 39.000 -0.007 0.000 1.345 281 F HN 1.869 nan 8.300 nan 0.000 0.468 282 G N 1.304 110.221 108.800 0.195 0.000 2.627 282 G HA2 -0.327 3.633 3.960 0.000 0.000 0.312 282 G HA3 -0.327 3.633 3.960 0.000 0.000 0.312 282 G C 0.680 175.609 174.900 0.047 0.000 1.299 282 G CA 0.738 45.896 45.100 0.097 0.000 0.989 282 G HN 0.679 nan 8.290 nan 0.000 0.547 283 D N 0.122 120.542 120.400 0.034 0.000 2.178 283 D HA -0.090 4.550 4.640 0.000 0.000 0.201 283 D C 2.380 178.682 176.300 0.003 0.000 0.980 283 D CA 1.335 55.343 54.000 0.013 0.000 0.842 283 D CB -0.141 40.666 40.800 0.012 0.000 0.948 283 D HN 0.479 nan 8.370 nan 0.000 0.472 284 R N 1.094 121.602 120.500 0.013 0.000 2.081 284 R HA -0.107 4.233 4.340 0.000 0.000 0.235 284 R C 2.329 178.605 176.300 -0.041 0.000 1.131 284 R CA 1.044 57.141 56.100 -0.004 0.000 0.960 284 R CB 0.005 30.317 30.300 0.019 0.000 0.856 284 R HN 0.021 nan 8.270 nan 0.000 0.436 285 R N 0.781 121.254 120.500 -0.045 0.000 2.073 285 R HA -0.139 4.201 4.340 0.000 0.000 0.234 285 R C 1.827 178.073 176.300 -0.090 0.000 1.134 285 R CA 1.977 58.016 56.100 -0.101 0.000 0.952 285 R CB -0.059 30.179 30.300 -0.103 0.000 0.850 285 R HN 0.193 nan 8.270 nan 0.000 0.433 286 K N -0.030 120.338 120.400 -0.053 0.000 2.097 286 K HA -0.107 4.213 4.320 0.000 0.000 0.206 286 K C 2.129 178.698 176.600 -0.051 0.000 1.049 286 K CA 1.400 57.658 56.287 -0.047 0.000 0.933 286 K CB -0.161 32.323 32.500 -0.026 0.000 0.717 286 K HN 0.258 nan 8.250 nan 0.000 0.442 287 A N 1.343 124.136 122.820 -0.045 0.000 1.930 287 A HA -0.114 4.206 4.320 0.000 0.000 0.217 287 A C 2.132 179.679 177.584 -0.061 0.000 1.175 287 A CA 1.332 53.343 52.037 -0.042 0.000 0.627 287 A CB -0.391 18.591 19.000 -0.030 0.000 0.815 287 A HN 0.173 nan 8.150 nan 0.000 0.443 288 M N -1.411 118.135 119.600 -0.089 0.000 2.200 288 M HA -0.047 4.433 4.480 0.000 0.000 0.265 288 M C 2.125 178.334 176.300 -0.152 0.000 1.066 288 M CA 1.036 56.260 55.300 -0.128 0.000 1.127 288 M CB -0.301 32.191 32.600 -0.180 0.000 1.379 288 M HN 0.425 nan 8.290 nan 0.000 0.420 289 L N 0.593 121.728 121.223 -0.147 0.000 2.046 289 L HA -0.213 4.127 4.340 0.000 0.000 0.208 289 L C 2.519 179.339 176.870 -0.084 0.000 1.077 289 L CA 1.895 56.654 54.840 -0.134 0.000 0.747 289 L CB -0.631 41.362 42.059 -0.111 0.000 0.896 289 L HN 0.254 nan 8.230 nan 0.000 0.432 290 Q N -0.465 119.297 119.800 -0.064 0.000 2.167 290 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 290 Q C 1.774 177.752 176.000 -0.037 0.000 0.970 290 Q CA 1.896 57.674 55.803 -0.042 0.000 0.855 290 Q CB -0.348 28.370 28.738 -0.033 0.000 0.911 290 Q HN 0.522 nan 8.270 nan 0.000 0.438 291 D N -0.228 120.144 120.400 -0.046 0.000 2.117 291 D HA -0.123 4.517 4.640 0.000 0.000 0.197 291 D C 1.856 178.140 176.300 -0.027 0.000 0.987 291 D CA 1.287 55.267 54.000 -0.034 0.000 0.829 291 D CB -0.129 40.646 40.800 -0.040 0.000 0.961 291 D HN 0.376 nan 8.370 nan 0.000 0.460 292 I N 1.145 121.687 120.570 -0.046 0.000 2.286 292 I HA -0.232 3.938 4.170 0.000 0.000 0.248 292 I C 2.475 178.590 176.117 -0.004 0.000 1.115 292 I CA 0.803 62.090 61.300 -0.021 0.000 1.392 292 I CB -0.168 37.804 38.000 -0.047 0.000 1.065 292 I HN -0.087 nan 8.210 nan 0.000 0.418 293 A N 0.529 123.340 122.820 -0.015 0.000 1.877 293 A HA -0.214 4.107 4.320 0.000 0.000 0.216 293 A C 2.398 179.984 177.584 0.003 0.000 1.186 293 A CA 2.535 54.570 52.037 -0.004 0.000 0.620 293 A CB -1.101 17.892 19.000 -0.012 0.000 0.822 293 A HN 0.376 nan 8.150 nan 0.000 0.443 294 T N 0.107 114.661 114.554 -0.002 0.000 2.737 294 T HA -0.130 4.220 4.350 0.000 0.000 0.265 294 T C 1.843 176.548 174.700 0.008 0.000 1.038 294 T CA 1.504 63.605 62.100 0.002 0.000 1.144 294 T CB -0.402 68.465 68.868 -0.002 0.000 0.866 294 T HN 0.388 nan 8.240 nan 0.000 0.434 295 L N 1.995 123.224 121.223 0.010 0.000 2.131 295 L HA -0.037 4.303 4.340 0.000 0.000 0.210 295 L C 2.195 179.077 176.870 0.021 0.000 1.092 295 L CA 1.980 56.830 54.840 0.016 0.000 0.759 295 L CB -0.841 41.230 42.059 0.021 0.000 0.903 295 L HN 0.386 nan 8.230 nan 0.000 0.435 296 T N -4.525 110.045 114.554 0.025 0.000 3.054 296 T HA 0.409 4.759 4.350 0.000 0.000 0.255 296 T C 1.341 176.064 174.700 0.038 0.000 1.035 296 T CA 0.152 62.272 62.100 0.033 0.000 0.941 296 T CB -0.009 68.885 68.868 0.045 0.000 1.026 296 T HN 0.608 nan 8.240 nan 0.000 0.533 297 G N 0.625 109.442 108.800 0.029 0.000 2.160 297 G HA2 -0.053 3.907 3.960 0.000 0.000 0.251 297 G HA3 -0.053 3.907 3.960 0.000 0.000 0.251 297 G C 0.426 175.347 174.900 0.035 0.000 1.008 297 G CA -0.136 44.983 45.100 0.030 0.000 0.724 297 G HN 1.025 nan 8.290 nan 0.000 0.514 298 G N -1.640 107.179 108.800 0.032 0.000 2.537 298 G HA2 0.708 4.668 3.960 0.000 0.000 0.297 298 G HA3 0.708 4.668 3.960 0.000 0.000 0.297 298 G C -0.397 174.508 174.900 0.010 0.000 1.310 298 G CA 0.320 45.437 45.100 0.027 0.000 1.027 298 G HN 0.665 nan 8.290 nan 0.000 0.505 299 T N -0.167 114.388 114.554 0.001 0.000 2.879 299 T HA 0.378 4.728 4.350 0.000 0.000 0.290 299 T C -0.218 174.474 174.700 -0.013 0.000 0.993 299 T CA -0.284 61.812 62.100 -0.007 0.000 0.975 299 T CB 1.761 70.623 68.868 -0.010 0.000 0.981 299 T HN 0.340 nan 8.240 nan 0.000 0.439 300 V N 4.706 124.611 119.914 -0.015 0.000 2.521 300 V HA 0.164 4.284 4.120 0.000 0.000 0.286 300 V C 0.375 176.458 176.094 -0.018 0.000 1.034 300 V CA -0.440 61.849 62.300 -0.019 0.000 1.045 300 V CB 0.247 32.056 31.823 -0.023 0.000 0.974 300 V HN 0.684 nan 8.190 nan 0.000 0.480 301 I N 4.773 125.332 120.570 -0.019 0.000 2.278 301 I HA 0.156 4.326 4.170 0.000 0.000 0.296 301 I C 0.667 176.775 176.117 -0.015 0.000 1.121 301 I CA 0.699 61.988 61.300 -0.017 0.000 1.267 301 I CB 0.509 38.498 38.000 -0.019 0.000 1.447 301 I HN 0.619 nan 8.210 nan 0.000 0.509 302 S N 5.059 120.751 115.700 -0.014 0.000 2.410 302 S HA 0.168 4.638 4.470 0.000 0.000 0.304 302 S C 1.173 175.768 174.600 -0.009 0.000 1.095 302 S CA -0.550 57.642 58.200 -0.012 0.000 1.089 302 S CB 0.745 63.938 63.200 -0.012 0.000 0.968 302 S HN 0.666 nan 8.310 nan 0.000 0.480 303 E N 3.842 124.038 120.200 -0.007 0.000 2.150 303 E HA -0.137 4.213 4.350 0.000 0.000 0.193 303 E C 2.038 178.637 176.600 -0.003 0.000 0.985 303 E CA 1.439 57.837 56.400 -0.004 0.000 0.814 303 E CB -0.169 29.530 29.700 -0.002 0.000 0.752 303 E HN 0.917 nan 8.360 nan 0.000 0.466 304 E N 1.037 121.235 120.200 -0.003 0.000 2.171 304 E HA -0.180 4.170 4.350 0.000 0.000 0.197 304 E C 1.776 178.375 176.600 -0.003 0.000 0.997 304 E CA 1.667 58.065 56.400 -0.002 0.000 0.810 304 E CB -0.979 28.719 29.700 -0.003 0.000 0.738 304 E HN 0.669 nan 8.360 nan 0.000 0.467 305 I N -5.355 115.213 120.570 -0.005 0.000 3.941 305 I HA 0.648 4.818 4.170 0.000 0.000 0.335 305 I C 1.527 177.641 176.117 -0.005 0.000 1.402 305 I CA 0.426 61.723 61.300 -0.005 0.000 1.112 305 I CB 0.425 38.422 38.000 -0.006 0.000 1.043 305 I HN 0.263 nan 8.210 nan 0.000 0.395 306 G N 1.704 110.502 108.800 -0.004 0.000 2.141 306 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 306 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 306 G C 0.003 174.899 174.900 -0.006 0.000 0.984 306 G CA -0.063 45.035 45.100 -0.004 0.000 0.660 306 G HN 0.395 nan 8.290 nan 0.000 0.525 307 M N 0.519 120.115 119.600 -0.007 0.000 2.274 307 M HA 0.473 4.953 4.480 0.000 0.000 0.344 307 M C 0.323 176.618 176.300 -0.009 0.000 1.161 307 M CA 0.075 55.370 55.300 -0.009 0.000 1.126 307 M CB 1.036 33.629 32.600 -0.011 0.000 1.522 307 M HN 0.143 nan 8.290 nan 0.000 0.461 308 E N 1.449 121.643 120.200 -0.010 0.000 2.183 308 E HA 0.159 4.509 4.350 0.000 0.000 0.271 308 E C 0.078 176.670 176.600 -0.013 0.000 0.919 308 E CA -0.557 55.837 56.400 -0.010 0.000 0.781 308 E CB 2.213 31.908 29.700 -0.009 0.000 1.140 308 E HN 0.523 nan 8.360 nan 0.000 0.402 309 L N 3.409 124.625 121.223 -0.012 0.000 2.083 309 L HA -0.181 4.159 4.340 0.000 0.000 0.209 309 L C 1.550 178.410 176.870 -0.018 0.000 1.083 309 L CA 1.977 56.809 54.840 -0.015 0.000 0.752 309 L CB -0.246 41.807 42.059 -0.010 0.000 0.899 309 L HN 0.515 nan 8.230 nan 0.000 0.433 310 E N -0.313 119.879 120.200 -0.014 0.000 2.209 310 E HA -0.200 4.150 4.350 0.000 0.000 0.196 310 E C 1.835 178.424 176.600 -0.020 0.000 0.993 310 E CA 1.243 57.634 56.400 -0.015 0.000 0.819 310 E CB -0.269 29.424 29.700 -0.010 0.000 0.745 310 E HN 0.441 nan 8.360 nan 0.000 0.477 311 K N 0.289 120.677 120.400 -0.020 0.000 2.404 311 K HA 0.296 4.617 4.320 0.000 0.000 0.194 311 K C 0.294 176.876 176.600 -0.030 0.000 1.023 311 K CA 0.135 56.408 56.287 -0.022 0.000 1.094 311 K CB 0.543 33.032 32.500 -0.018 0.000 0.841 311 K HN 0.048 nan 8.250 nan 0.000 0.523 312 A N 2.055 124.853 122.820 -0.036 0.000 2.511 312 A HA 0.141 4.461 4.320 0.000 0.000 0.242 312 A C 0.580 178.124 177.584 -0.065 0.000 1.069 312 A CA 0.066 52.074 52.037 -0.048 0.000 0.763 312 A CB 0.038 19.008 19.000 -0.051 0.000 1.001 312 A HN 0.296 nan 8.150 nan 0.000 0.498 313 T N -0.201 114.307 114.554 -0.077 0.000 2.905 313 T HA 0.542 4.892 4.350 0.000 0.000 0.283 313 T C 1.065 175.671 174.700 -0.156 0.000 1.031 313 T CA -0.726 61.315 62.100 -0.097 0.000 1.002 313 T CB 0.599 69.425 68.868 -0.069 0.000 1.200 313 T HN 0.338 nan 8.240 nan 0.000 0.560 314 L N 0.360 121.463 121.223 -0.200 0.000 2.191 314 L HA 0.013 4.353 4.340 0.000 0.000 0.212 314 L C 3.452 180.189 176.870 -0.222 0.000 1.103 314 L CA 1.972 56.602 54.840 -0.351 0.000 0.769 314 L CB -1.113 40.748 42.059 -0.329 0.000 0.908 314 L HN 1.046 nan 8.230 nan 0.000 0.438 315 E N -0.039 120.099 120.200 -0.102 0.000 2.204 315 E HA -0.238 4.112 4.350 0.000 0.000 0.195 315 E C 1.626 178.206 176.600 -0.034 0.000 0.990 315 E CA 1.572 57.949 56.400 -0.038 0.000 0.821 315 E CB -0.469 29.217 29.700 -0.022 0.000 0.750 315 E HN 0.531 nan 8.360 nan 0.000 0.477 316 D N -0.549 119.813 120.400 -0.062 0.000 2.347 316 D HA 0.097 4.737 4.640 0.000 0.000 0.213 316 D C 0.632 176.910 176.300 -0.038 0.000 0.985 316 D CA 0.039 54.013 54.000 -0.043 0.000 0.879 316 D CB 0.092 40.862 40.800 -0.049 0.000 0.919 316 D HN 0.390 nan 8.370 nan 0.000 0.526 317 L N 0.794 121.976 121.223 -0.070 0.000 2.395 317 L HA 0.353 4.693 4.340 0.000 0.000 0.269 317 L C 1.353 178.287 176.870 0.106 0.000 1.133 317 L CA -0.609 54.218 54.840 -0.021 0.000 0.812 317 L CB 1.029 42.980 42.059 -0.181 0.000 1.125 317 L HN -0.133 nan 8.230 nan 0.000 0.452 318 G N 1.516 110.389 108.800 0.123 0.000 2.547 318 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 318 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 318 G C -0.868 174.138 174.900 0.177 0.000 1.211 318 G CA -0.360 44.813 45.100 0.122 0.000 0.950 318 G HN 0.628 nan 8.290 nan 0.000 0.504 319 Q N -1.473 118.386 119.800 0.098 0.000 2.377 319 Q HA 0.612 4.952 4.340 0.000 0.000 0.279 319 Q C -0.957 175.046 176.000 0.006 0.000 1.049 319 Q CA -0.829 54.995 55.803 0.036 0.000 0.825 319 Q CB 2.637 31.372 28.738 -0.005 0.000 1.401 319 Q HN 0.858 nan 8.270 nan 0.000 0.404 320 A N 0.749 123.554 122.820 -0.025 0.000 2.606 320 A HA 0.397 4.717 4.320 0.000 0.000 0.293 320 A C -0.209 177.351 177.584 -0.041 0.000 1.082 320 A CA -0.601 51.424 52.037 -0.019 0.000 0.685 320 A CB 1.684 20.684 19.000 -0.000 0.000 1.284 320 A HN 0.764 nan 8.150 nan 0.000 0.408 321 K N -0.191 120.190 120.400 -0.032 0.000 2.097 321 K HA -0.004 4.316 4.320 0.000 0.000 0.205 321 K C 0.730 177.309 176.600 -0.037 0.000 1.050 321 K CA 1.579 57.844 56.287 -0.037 0.000 0.938 321 K CB 0.061 32.545 32.500 -0.026 0.000 0.718 321 K HN 0.631 nan 8.250 nan 0.000 0.442 322 R N -0.651 119.833 120.500 -0.028 0.000 2.664 322 R HA 0.293 4.633 4.340 0.000 0.000 0.266 322 R C -2.108 174.179 176.300 -0.022 0.000 1.046 322 R CA -0.731 55.354 56.100 -0.026 0.000 0.885 322 R CB 1.980 32.267 30.300 -0.023 0.000 1.254 322 R HN -0.064 nan 8.270 nan 0.000 0.465 323 V N 3.059 122.959 119.914 -0.023 0.000 2.638 323 V HA 0.531 4.651 4.120 0.000 0.000 0.306 323 V C -0.885 175.191 176.094 -0.030 0.000 1.052 323 V CA -0.692 61.592 62.300 -0.027 0.000 0.885 323 V CB 2.100 33.909 31.823 -0.023 0.000 0.999 323 V HN 0.515 nan 8.190 nan 0.000 0.424 324 V N 6.315 126.204 119.914 -0.042 0.000 2.487 324 V HA 0.615 4.735 4.120 0.000 0.000 0.298 324 V C -0.513 175.551 176.094 -0.049 0.000 1.028 324 V CA -0.402 61.879 62.300 -0.033 0.000 0.860 324 V CB 1.869 33.673 31.823 -0.031 0.000 0.991 324 V HN 0.706 nan 8.190 nan 0.000 0.427 325 I N 4.930 125.496 120.570 -0.007 0.000 2.582 325 I HA 0.553 4.723 4.170 0.000 0.000 0.292 325 I C -0.457 175.718 176.117 0.097 0.000 1.066 325 I CA -0.458 60.847 61.300 0.009 0.000 1.053 325 I CB 2.350 40.380 38.000 0.050 0.000 1.241 325 I HN 0.837 nan 8.210 nan 0.000 0.421 326 N N 4.241 122.961 118.700 0.034 0.000 3.294 326 N HA 0.340 5.080 4.740 0.000 0.000 0.355 326 N C 0.399 175.764 175.510 -0.242 0.000 1.497 326 N CA -0.962 52.128 53.050 0.067 0.000 0.707 326 N CB 0.457 38.952 38.487 0.012 0.000 1.732 326 N HN 0.453 nan 8.380 nan 0.000 0.640 327 K N -1.217 118.984 120.400 -0.331 0.000 2.209 327 K HA -0.065 4.255 4.320 0.000 0.000 0.204 327 K C -0.294 176.053 176.600 -0.422 0.000 1.048 327 K CA 1.637 57.526 56.287 -0.664 0.000 0.940 327 K CB -0.089 32.233 32.500 -0.296 0.000 0.729 327 K HN 0.516 nan 8.250 nan 0.000 0.451 328 D N -0.479 119.777 120.400 -0.241 0.000 2.473 328 D HA -0.002 4.638 4.640 0.000 0.000 0.230 328 D C 0.475 176.688 176.300 -0.145 0.000 1.097 328 D CA 0.479 54.382 54.000 -0.163 0.000 0.861 328 D CB 0.967 41.706 40.800 -0.101 0.000 1.114 328 D HN 0.297 nan 8.370 nan 0.000 0.500 329 T N -1.397 113.060 114.554 -0.162 0.000 2.901 329 T HA 0.624 4.974 4.350 0.000 0.000 0.293 329 T C -0.487 174.052 174.700 -0.268 0.000 1.084 329 T CA -0.495 61.485 62.100 -0.201 0.000 1.008 329 T CB 2.639 71.413 68.868 -0.157 0.000 1.170 329 T HN -0.291 nan 8.240 nan 0.000 0.509 330 T N 1.856 116.125 114.554 -0.475 0.000 2.848 330 T HA 0.668 5.018 4.350 0.000 0.000 0.285 330 T C -0.865 173.518 174.700 -0.529 0.000 0.995 330 T CA -0.528 61.241 62.100 -0.551 0.000 0.970 330 T CB 1.701 70.024 68.868 -0.908 0.000 0.976 330 T HN 0.829 nan 8.240 nan 0.000 0.441 331 T N 3.472 117.858 114.554 -0.280 0.000 2.841 331 T HA 0.568 4.918 4.350 0.000 0.000 0.285 331 T C -0.340 174.305 174.700 -0.091 0.000 0.991 331 T CA -0.504 61.496 62.100 -0.167 0.000 0.966 331 T CB 0.700 69.506 68.868 -0.103 0.000 0.962 331 T HN 0.428 nan 8.240 nan 0.000 0.438 332 I N 4.031 124.581 120.570 -0.033 0.000 2.339 332 I HA 0.457 4.627 4.170 0.000 0.000 0.290 332 I C -0.372 175.749 176.117 0.006 0.000 0.994 332 I CA -0.755 60.550 61.300 0.008 0.000 1.191 332 I CB 1.214 39.254 38.000 0.065 0.000 1.343 332 I HN 0.453 nan 8.210 nan 0.000 0.458 333 I N 5.674 126.242 120.570 -0.004 0.000 2.339 333 I HA 0.234 4.405 4.170 0.000 0.000 0.290 333 I C -0.530 175.584 176.117 -0.004 0.000 0.994 333 I CA -0.518 60.780 61.300 -0.005 0.000 1.191 333 I CB 1.053 39.046 38.000 -0.012 0.000 1.343 333 I HN 0.603 nan 8.210 nan 0.000 0.458 334 D N 4.668 125.068 120.400 -0.000 0.000 2.956 334 D HA -0.119 4.521 4.640 0.000 0.000 0.240 334 D C 0.330 176.630 176.300 -0.000 0.000 1.141 334 D CA 0.681 54.680 54.000 -0.001 0.000 0.820 334 D CB -0.570 40.226 40.800 -0.007 0.000 0.988 334 D HN 0.852 nan 8.370 nan 0.000 0.417 335 G N -0.044 108.761 108.800 0.008 0.000 2.442 335 G HA2 0.398 4.358 3.960 0.000 0.000 0.249 335 G HA3 0.398 4.358 3.960 0.000 0.000 0.249 335 G C 1.038 175.944 174.900 0.009 0.000 1.263 335 G CA -0.526 44.581 45.100 0.012 0.000 0.846 335 G HN 0.258 nan 8.290 nan 0.000 0.555 336 V N 0.000 119.919 119.914 0.009 0.000 2.409 336 V HA 0.000 4.120 4.120 0.000 0.000 0.244 336 V CA 0.000 62.305 62.300 0.008 0.000 1.235 336 V CB 0.000 31.832 31.823 0.015 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556