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 2w3l_1_B DATA FIRST_RESID 9 DATA SEQUENCE YDNREIVMKY IHYKLSQRGY EWDAGADXXX XXXXXXXXXX SEVVHKTLRE DATA SEQUENCE AGDDFSRRYR RDFAEMSSGL HLTPFTARGR FATVVEELFR DGVNWGRIVA DATA SEQUENCE FFEFGGVMCV ESVNREMSPL VDNIALWMTE YLNRHLHTWI QDNGGWDAFV DATA SEQUENCE ELYGP 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 176.012 175.900 0.186 0.000 1.272 9 Y CA 0.000 58.207 58.100 0.179 0.000 1.940 9 Y CB 0.000 38.639 38.460 0.299 0.000 1.050 10 D N 2.075 122.627 120.400 0.254 0.000 2.358 10 D HA 0.161 4.802 4.640 0.002 0.000 0.258 10 D C 0.691 177.121 176.300 0.216 0.000 1.223 10 D CA 0.653 54.775 54.000 0.203 0.000 0.886 10 D CB 0.726 41.607 40.800 0.135 0.000 1.120 10 D HN 0.619 nan 8.370 nan 0.000 0.482 11 N N 2.519 121.375 118.700 0.261 0.000 2.188 11 N HA -0.126 4.615 4.740 0.002 0.000 0.184 11 N C 1.657 177.327 175.510 0.266 0.000 1.018 11 N CA 0.247 53.481 53.050 0.306 0.000 0.858 11 N CB 0.165 38.869 38.487 0.362 0.000 0.989 11 N HN 0.326 nan 8.380 nan 0.000 0.426 12 R N 1.457 122.083 120.500 0.210 0.000 2.081 12 R HA -0.106 4.235 4.340 0.002 0.000 0.235 12 R C 1.534 177.941 176.300 0.179 0.000 1.131 12 R CA 1.232 57.443 56.100 0.184 0.000 0.960 12 R CB 0.081 30.461 30.300 0.133 0.000 0.856 12 R HN 0.250 nan 8.270 nan 0.000 0.436 13 E N 0.472 120.764 120.200 0.154 0.000 2.106 13 E HA -0.171 4.180 4.350 0.002 0.000 0.192 13 E C 2.102 178.808 176.600 0.176 0.000 0.984 13 E CA 1.064 57.545 56.400 0.135 0.000 0.806 13 E CB -0.094 29.683 29.700 0.128 0.000 0.750 13 E HN 0.470 nan 8.360 nan 0.000 0.458 14 I N 0.729 121.425 120.570 0.210 0.000 2.179 14 I HA -0.255 3.916 4.170 0.002 0.000 0.242 14 I C 2.483 178.775 176.117 0.291 0.000 1.088 14 I CA 0.808 62.210 61.300 0.171 0.000 1.357 14 I CB -0.321 37.587 38.000 -0.152 0.000 1.051 14 I HN -0.058 nan 8.210 nan 0.000 0.409 15 V N 0.768 120.926 119.914 0.408 0.000 2.261 15 V HA -0.329 3.792 4.120 0.002 0.000 0.246 15 V C 2.513 178.860 176.094 0.423 0.000 1.047 15 V CA 2.009 64.600 62.300 0.486 0.000 1.015 15 V CB -0.487 31.547 31.823 0.353 0.000 0.642 15 V HN 0.372 nan 8.190 nan 0.000 0.446 16 M N 0.076 119.887 119.600 0.353 0.000 2.080 16 M HA -0.220 4.260 4.480 0.002 0.000 0.260 16 M C 2.557 179.098 176.300 0.402 0.000 1.068 16 M CA 2.731 58.284 55.300 0.421 0.000 1.109 16 M CB -0.717 32.001 32.600 0.198 0.000 1.342 16 M HN 0.469 nan 8.290 nan 0.000 0.405 17 K N -0.331 120.176 120.400 0.178 0.000 2.103 17 K HA -0.173 4.148 4.320 0.002 0.000 0.204 17 K C 1.620 178.343 176.600 0.205 0.000 1.052 17 K CA 1.414 57.731 56.287 0.051 0.000 0.945 17 K CB -1.619 30.633 32.500 -0.414 0.000 0.722 17 K HN 0.463 nan 8.250 nan 0.000 0.443 18 Y N 0.933 121.321 120.300 0.146 0.000 2.070 18 Y HA -0.147 4.403 4.550 0.001 0.000 0.280 18 Y C 2.133 178.169 175.900 0.228 0.000 1.148 18 Y CA 2.060 60.265 58.100 0.175 0.000 1.125 18 Y CB -0.141 38.448 38.460 0.214 0.000 0.975 18 Y HN 0.177 nan 8.280 nan 0.000 0.492 19 I N -0.914 119.867 120.570 0.352 0.000 2.226 19 I HA -0.346 3.825 4.170 0.002 0.000 0.245 19 I C 2.582 178.774 176.117 0.125 0.000 1.100 19 I CA 1.639 63.009 61.300 0.117 0.000 1.374 19 I CB -0.675 37.270 38.000 -0.092 0.000 1.057 19 I HN 0.381 nan 8.210 nan 0.000 0.413 20 H N 0.327 119.600 119.070 0.339 0.000 2.352 20 H HA -0.277 4.280 4.556 0.002 0.000 0.299 20 H C 2.173 177.614 175.328 0.189 0.000 1.097 20 H CA 2.200 58.495 56.048 0.411 0.000 1.311 20 H CB -0.242 29.750 29.762 0.384 0.000 1.377 20 H HN 0.410 nan 8.280 nan 0.000 0.504 21 Y N 1.434 121.840 120.300 0.178 0.000 2.200 21 Y HA -0.136 4.415 4.550 0.002 0.000 0.290 21 Y C 2.715 178.572 175.900 -0.071 0.000 1.137 21 Y CA 1.928 60.059 58.100 0.051 0.000 1.163 21 Y CB -0.114 38.343 38.460 -0.005 0.000 0.988 21 Y HN 0.030 nan 8.280 nan 0.000 0.518 22 K N 0.219 120.546 120.400 -0.123 0.000 2.057 22 K HA -0.137 4.184 4.320 0.002 0.000 0.207 22 K C 1.946 178.407 176.600 -0.232 0.000 1.049 22 K CA 1.742 57.890 56.287 -0.231 0.000 0.931 22 K CB -0.322 32.045 32.500 -0.221 0.000 0.714 22 K HN 0.402 nan 8.250 nan 0.000 0.440 23 L N 0.153 121.268 121.223 -0.179 0.000 2.109 23 L HA -0.134 4.207 4.340 0.002 0.000 0.207 23 L C 2.413 179.208 176.870 -0.125 0.000 1.086 23 L CA 1.356 56.121 54.840 -0.126 0.000 0.760 23 L CB -0.656 41.383 42.059 -0.035 0.000 0.910 23 L HN 0.315 nan 8.230 nan 0.000 0.437 24 S N -0.530 115.041 115.700 -0.216 0.000 2.399 24 S HA -0.248 4.223 4.470 0.002 0.000 0.231 24 S C 1.821 176.294 174.600 -0.212 0.000 1.022 24 S CA 0.939 59.018 58.200 -0.202 0.000 0.983 24 S CB -0.418 62.679 63.200 -0.171 0.000 0.803 24 S HN 0.467 nan 8.310 nan 0.000 0.480 25 Q N 0.480 120.085 119.800 -0.325 0.000 2.297 25 Q HA -0.065 4.276 4.340 0.002 0.000 0.208 25 Q C 1.689 177.594 176.000 -0.158 0.000 0.981 25 Q CA 1.382 57.015 55.803 -0.283 0.000 0.876 25 Q CB -0.147 28.383 28.738 -0.347 0.000 0.921 25 Q HN 0.607 nan 8.270 nan 0.000 0.446 26 R N -1.010 119.416 120.500 -0.123 0.000 2.427 26 R HA 0.258 4.599 4.340 0.002 0.000 0.262 26 R C 1.161 177.444 176.300 -0.027 0.000 0.943 26 R CA 0.529 56.585 56.100 -0.072 0.000 1.081 26 R CB 0.016 30.269 30.300 -0.078 0.000 1.166 26 R HN 0.580 nan 8.270 nan 0.000 0.534 27 G N 0.223 109.002 108.800 -0.035 0.000 2.148 27 G HA2 -0.353 3.608 3.960 0.002 0.000 0.254 27 G HA3 -0.353 3.608 3.960 0.002 0.000 0.254 27 G C -0.151 174.763 174.900 0.023 0.000 0.981 27 G CA 0.438 45.528 45.100 -0.016 0.000 0.670 27 G HN 0.604 nan 8.290 nan 0.000 0.528 28 Y N 1.800 122.041 120.300 -0.098 0.000 2.404 28 Y HA 0.563 5.114 4.550 0.001 0.000 0.344 28 Y C -0.010 175.842 175.900 -0.081 0.000 0.970 28 Y CA -1.226 56.825 58.100 -0.080 0.000 1.180 28 Y CB 0.927 39.329 38.460 -0.096 0.000 1.138 28 Y HN 0.102 nan 8.280 nan 0.000 0.510 29 E N 6.935 126.838 120.200 -0.495 0.000 1.986 29 E HA -0.020 4.331 4.350 0.002 0.000 0.264 29 E C -1.136 175.218 176.600 -0.410 0.000 1.023 29 E CA -0.262 55.929 56.400 -0.349 0.000 0.834 29 E CB 0.063 29.648 29.700 -0.190 0.000 1.111 29 E HN 0.661 nan 8.360 nan 0.000 0.417 30 W N 4.538 125.538 121.300 -0.500 0.000 2.238 30 W HA 0.066 4.727 4.660 0.001 0.000 0.321 30 W C 0.888 177.374 176.519 -0.056 0.000 1.293 30 W CA -0.860 56.326 57.345 -0.266 0.000 1.204 30 W CB 0.760 30.194 29.460 -0.043 0.000 1.167 30 W HN 0.331 nan 8.180 nan 0.000 0.553 31 D N 4.528 124.690 120.400 -0.398 0.000 2.324 31 D HA -0.005 4.636 4.640 0.002 0.000 0.235 31 D C 1.221 177.068 176.300 -0.756 0.000 1.095 31 D CA 0.655 54.397 54.000 -0.430 0.000 0.871 31 D CB -0.595 40.055 40.800 -0.249 0.000 0.906 31 D HN 0.700 nan 8.370 nan 0.000 0.522 32 A N -0.715 121.126 122.820 -1.631 0.000 2.816 32 A HA -0.034 4.287 4.320 0.002 0.000 0.270 32 A C 1.694 178.650 177.584 -1.046 0.000 1.413 32 A CA 1.417 52.323 52.037 -1.884 0.000 0.866 32 A CB -2.195 16.311 19.000 -0.825 0.000 1.032 32 A HN 1.505 nan 8.150 nan 0.000 0.642 33 G N -2.916 105.440 108.800 -0.740 0.000 2.143 33 G HA2 0.084 4.045 3.960 0.002 0.000 0.248 33 G HA3 0.084 4.045 3.960 0.002 0.000 0.248 33 G C 1.412 176.226 174.900 -0.144 0.000 0.991 33 G CA 1.253 46.265 45.100 -0.147 0.000 0.689 33 G HN 2.331 nan 8.290 nan 0.000 0.522 34 A N -0.431 122.260 122.820 -0.214 0.000 2.024 34 A HA 0.128 4.449 4.320 0.002 0.000 0.220 34 A C 1.514 179.050 177.584 -0.081 0.000 1.164 34 A CA 1.734 53.687 52.037 -0.140 0.000 0.643 34 A CB -0.268 18.642 19.000 -0.151 0.000 0.806 34 A HN 0.567 nan 8.150 nan 0.000 0.451 50 E N 2.406 122.594 120.200 -0.020 0.000 2.130 50 E HA -0.113 4.238 4.350 0.002 0.000 0.196 50 E C 1.722 178.327 176.600 0.007 0.000 0.998 50 E CA 2.061 58.509 56.400 0.081 0.000 0.806 50 E CB -0.497 29.260 29.700 0.096 0.000 0.738 50 E HN 0.357 nan 8.360 nan 0.000 0.459 51 V N -0.278 119.631 119.914 -0.008 0.000 2.282 51 V HA -0.291 3.830 4.120 0.002 0.000 0.249 51 V C 2.443 178.520 176.094 -0.030 0.000 1.057 51 V CA 1.741 64.040 62.300 -0.001 0.000 1.032 51 V CB -0.816 31.023 31.823 0.027 0.000 0.645 51 V HN 0.179 nan 8.190 nan 0.000 0.447 52 V N -0.201 119.654 119.914 -0.097 0.000 2.332 52 V HA -0.274 3.847 4.120 0.002 0.000 0.248 52 V C 2.516 178.490 176.094 -0.201 0.000 1.055 52 V CA 2.212 64.412 62.300 -0.167 0.000 1.038 52 V CB -0.897 30.738 31.823 -0.313 0.000 0.651 52 V HN 0.630 nan 8.190 nan 0.000 0.450 53 H N 0.236 119.268 119.070 -0.064 0.000 2.326 53 H HA -0.091 4.466 4.556 0.002 0.000 0.301 53 H C 2.366 177.658 175.328 -0.060 0.000 1.081 53 H CA 1.538 57.537 56.048 -0.081 0.000 1.334 53 H CB -0.248 29.480 29.762 -0.056 0.000 1.385 53 H HN 0.395 nan 8.280 nan 0.000 0.504 54 K N 0.030 120.470 120.400 0.068 0.000 2.097 54 K HA -0.091 4.230 4.320 0.002 0.000 0.206 54 K C 2.196 178.810 176.600 0.023 0.000 1.049 54 K CA 1.620 57.908 56.287 0.001 0.000 0.933 54 K CB 0.095 32.592 32.500 -0.005 0.000 0.717 54 K HN 0.201 nan 8.250 nan 0.000 0.442 55 T N 1.697 116.280 114.554 0.048 0.000 2.737 55 T HA -0.142 4.209 4.350 0.002 0.000 0.265 55 T C 1.682 176.487 174.700 0.174 0.000 1.038 55 T CA 0.971 63.114 62.100 0.073 0.000 1.144 55 T CB -0.211 68.683 68.868 0.045 0.000 0.866 55 T HN 0.079 nan 8.240 nan 0.000 0.434 56 L N 1.449 122.816 121.223 0.239 0.000 2.042 56 L HA -0.007 4.334 4.340 0.002 0.000 0.210 56 L C 2.551 179.551 176.870 0.216 0.000 1.076 56 L CA 1.700 56.641 54.840 0.168 0.000 0.749 56 L CB -0.559 41.372 42.059 -0.214 0.000 0.893 56 L HN 0.092 nan 8.230 nan 0.000 0.432 57 R N -0.651 119.950 120.500 0.168 0.000 2.080 57 R HA -0.246 4.095 4.340 0.002 0.000 0.236 57 R C 2.266 178.640 176.300 0.125 0.000 1.137 57 R CA 1.846 58.011 56.100 0.108 0.000 0.943 57 R CB -0.278 29.942 30.300 -0.133 0.000 0.846 57 R HN 0.434 nan 8.270 nan 0.000 0.431 58 E N 0.419 120.678 120.200 0.099 0.000 2.058 58 E HA -0.153 4.198 4.350 0.002 0.000 0.194 58 E C 1.745 178.463 176.600 0.197 0.000 0.997 58 E CA 1.878 58.351 56.400 0.122 0.000 0.801 58 E CB -0.334 29.422 29.700 0.093 0.000 0.746 58 E HN 0.444 nan 8.360 nan 0.000 0.450 59 A N 0.196 123.155 122.820 0.232 0.000 1.917 59 A HA -0.138 4.183 4.320 0.002 0.000 0.219 59 A C 2.477 180.270 177.584 0.349 0.000 1.182 59 A CA 2.113 54.335 52.037 0.308 0.000 0.633 59 A CB -1.458 17.637 19.000 0.158 0.000 0.819 59 A HN 0.436 nan 8.150 nan 0.000 0.448 60 G N -0.385 108.617 108.800 0.336 0.000 2.404 60 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 60 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 60 G C 1.147 176.254 174.900 0.345 0.000 1.174 60 G CA 1.190 46.534 45.100 0.406 0.000 0.780 60 G HN 0.466 nan 8.290 nan 0.000 0.537 61 D N 1.127 121.675 120.400 0.247 0.000 2.097 61 D HA -0.077 4.564 4.640 0.002 0.000 0.195 61 D C 2.073 178.484 176.300 0.184 0.000 0.989 61 D CA 1.039 55.143 54.000 0.173 0.000 0.827 61 D CB -0.334 40.542 40.800 0.128 0.000 0.966 61 D HN 0.154 nan 8.370 nan 0.000 0.456 62 D N -0.277 120.253 120.400 0.215 0.000 2.149 62 D HA -0.151 4.490 4.640 0.002 0.000 0.198 62 D C 1.790 178.237 176.300 0.245 0.000 0.990 62 D CA 0.411 54.532 54.000 0.201 0.000 0.839 62 D CB -0.417 40.513 40.800 0.218 0.000 0.948 62 D HN 0.200 nan 8.370 nan 0.000 0.460 63 F N 1.654 121.745 119.950 0.235 0.000 2.113 63 F HA -0.182 4.346 4.527 0.002 0.000 0.297 63 F C 2.484 178.528 175.800 0.407 0.000 1.103 63 F CA 1.675 59.881 58.000 0.343 0.000 1.248 63 F CB -0.241 39.004 39.000 0.408 0.000 0.999 63 F HN -0.048 nan 8.300 nan 0.000 0.475 64 S N 0.351 116.251 115.700 0.334 0.000 2.428 64 S HA -0.091 4.380 4.470 0.002 0.000 0.230 64 S C 2.320 177.005 174.600 0.142 0.000 1.014 64 S CA 0.860 59.152 58.200 0.153 0.000 0.957 64 S CB -1.053 61.982 63.200 -0.276 0.000 0.784 64 S HN 0.474 nan 8.310 nan 0.000 0.499 65 R N 2.043 122.593 120.500 0.083 0.000 2.073 65 R HA 0.116 4.457 4.340 0.002 0.000 0.234 65 R C 2.325 178.604 176.300 -0.036 0.000 1.134 65 R CA 1.851 57.972 56.100 0.035 0.000 0.952 65 R CB -1.544 28.776 30.300 0.032 0.000 0.850 65 R HN 0.607 nan 8.270 nan 0.000 0.433 66 R N -0.450 119.967 120.500 -0.138 0.000 2.096 66 R HA -0.079 4.262 4.340 0.002 0.000 0.235 66 R C 0.447 176.407 176.300 -0.566 0.000 1.127 66 R CA 1.754 57.612 56.100 -0.403 0.000 0.968 66 R CB -0.493 29.462 30.300 -0.575 0.000 0.861 66 R HN 0.641 nan 8.270 nan 0.000 0.440 67 Y N -0.472 119.793 120.300 -0.058 0.000 2.736 67 Y HA 0.368 4.918 4.550 0.001 0.000 0.293 67 Y C 1.407 177.384 175.900 0.127 0.000 1.062 67 Y CA -0.636 57.431 58.100 -0.054 0.000 1.247 67 Y CB 0.317 38.617 38.460 -0.266 0.000 1.200 67 Y HN -0.011 nan 8.280 nan 0.000 0.552 68 R N 0.952 121.576 120.500 0.207 0.000 2.083 68 R HA -0.194 4.147 4.340 0.002 0.000 0.237 68 R C 2.370 178.779 176.300 0.181 0.000 1.137 68 R CA 1.839 58.067 56.100 0.214 0.000 0.951 68 R CB 0.020 30.383 30.300 0.106 0.000 0.851 68 R HN 0.372 nan 8.270 nan 0.000 0.434 69 R N 0.064 120.631 120.500 0.111 0.000 2.075 69 R HA -0.129 4.212 4.340 0.002 0.000 0.232 69 R C 1.405 177.745 176.300 0.067 0.000 1.126 69 R CA 1.989 58.135 56.100 0.077 0.000 0.963 69 R CB -0.165 30.163 30.300 0.046 0.000 0.858 69 R HN 0.249 nan 8.270 nan 0.000 0.435 70 D N -0.102 120.329 120.400 0.052 0.000 2.123 70 D HA -0.181 4.459 4.640 0.002 0.000 0.196 70 D C 1.669 177.921 176.300 -0.080 0.000 0.992 70 D CA 1.291 55.264 54.000 -0.046 0.000 0.833 70 D CB -0.278 40.456 40.800 -0.109 0.000 0.954 70 D HN 0.232 nan 8.370 nan 0.000 0.455 71 F N 1.100 121.097 119.950 0.077 0.000 2.186 71 F HA -0.098 4.430 4.527 0.002 0.000 0.299 71 F C 2.467 178.298 175.800 0.050 0.000 1.090 71 F CA 0.890 58.938 58.000 0.081 0.000 1.307 71 F CB -0.168 38.897 39.000 0.107 0.000 1.019 71 F HN -0.086 nan 8.300 nan 0.000 0.489 72 A N 0.093 123.039 122.820 0.210 0.000 1.883 72 A HA -0.228 4.093 4.320 0.002 0.000 0.217 72 A C 2.041 179.667 177.584 0.070 0.000 1.186 72 A CA 2.007 54.113 52.037 0.115 0.000 0.624 72 A CB -0.785 18.265 19.000 0.082 0.000 0.822 72 A HN 0.424 nan 8.150 nan 0.000 0.444 73 E N -0.652 119.577 120.200 0.049 0.000 2.072 73 E HA -0.203 4.148 4.350 0.002 0.000 0.191 73 E C 2.107 178.712 176.600 0.009 0.000 0.985 73 E CA 1.599 58.009 56.400 0.017 0.000 0.801 73 E CB -0.327 29.374 29.700 0.003 0.000 0.750 73 E HN 0.878 nan 8.360 nan 0.000 0.452 74 M N -0.197 119.410 119.600 0.012 0.000 2.296 74 M HA -0.024 4.457 4.480 0.002 0.000 0.265 74 M C 2.060 178.385 176.300 0.043 0.000 1.064 74 M CA 1.402 56.714 55.300 0.020 0.000 1.109 74 M CB 0.090 32.697 32.600 0.011 0.000 1.396 74 M HN -0.197 nan 8.290 nan 0.000 0.430 75 S N 0.683 116.421 115.700 0.064 0.000 2.356 75 S HA 0.007 4.478 4.470 0.002 0.000 0.223 75 S C 1.944 176.532 174.600 -0.019 0.000 1.032 75 S CA 1.623 59.848 58.200 0.042 0.000 1.005 75 S CB -0.443 62.792 63.200 0.057 0.000 0.867 75 S HN 0.813 nan 8.310 nan 0.000 0.449 76 S N -0.513 115.168 115.700 -0.031 0.000 2.581 76 S HA 0.589 5.060 4.470 0.002 0.000 0.245 76 S C 0.844 175.384 174.600 -0.101 0.000 1.115 76 S CA 0.067 58.223 58.200 -0.073 0.000 1.093 76 S CB 0.203 nan 63.200 nan 0.000 0.853 76 S HN 0.401 nan 8.310 nan 0.000 0.479 77 G N 0.043 108.779 108.800 -0.105 0.000 2.945 77 G HA2 0.421 4.382 3.960 0.002 0.000 0.225 77 G HA3 0.421 4.382 3.960 0.002 0.000 0.225 77 G C 0.166 174.952 174.900 -0.189 0.000 1.046 77 G CA 0.001 45.035 45.100 -0.111 0.000 0.842 77 G HN 0.419 nan 8.290 nan 0.000 0.543 78 L N 1.441 122.559 121.223 -0.174 0.000 2.380 78 L HA 0.528 4.869 4.340 0.002 0.000 0.273 78 L C -0.868 175.834 176.870 -0.279 0.000 1.138 78 L CA -0.609 54.159 54.840 -0.120 0.000 0.832 78 L CB 0.569 42.607 42.059 -0.035 0.000 1.124 78 L HN 0.165 nan 8.230 nan 0.000 0.454 79 H N 4.918 124.013 119.070 0.042 0.000 2.762 79 H HA 0.573 5.130 4.556 0.002 0.000 0.310 79 H C -1.220 174.137 175.328 0.048 0.000 1.004 79 H CA -0.446 55.626 56.048 0.040 0.000 1.267 79 H CB 1.451 31.238 29.762 0.041 0.000 1.437 79 H HN 0.506 nan 8.280 nan 0.000 0.498 80 L N 3.283 124.576 121.223 0.117 0.000 2.381 80 L HA 0.623 4.964 4.340 0.002 0.000 0.274 80 L C -0.775 176.132 176.870 0.063 0.000 0.988 80 L CA 0.021 54.908 54.840 0.078 0.000 0.824 80 L CB 2.011 44.082 42.059 0.021 0.000 1.263 80 L HN 0.569 nan 8.230 nan 0.000 0.410 81 T N 4.624 119.217 114.554 0.065 0.000 2.868 81 T HA 0.419 4.770 4.350 0.002 0.000 0.306 81 T C -2.395 172.274 174.700 -0.053 0.000 1.224 81 T CA -0.893 61.218 62.100 0.020 0.000 1.012 81 T CB 2.178 71.120 68.868 0.122 0.000 1.221 81 T HN 0.347 nan 8.240 nan 0.000 0.499 82 P HA 0.001 nan 4.420 nan 0.000 0.221 82 P C 0.763 177.916 177.300 -0.246 0.000 1.145 82 P CA 0.976 63.911 63.100 -0.276 0.000 0.795 82 P CB -0.001 31.426 31.700 -0.456 0.000 0.775 83 F N -1.063 118.925 119.950 0.063 0.000 2.558 83 F HA 0.004 4.532 4.527 0.002 0.000 0.298 83 F C 2.060 177.889 175.800 0.049 0.000 1.119 83 F CA 1.406 59.436 58.000 0.050 0.000 1.451 83 F CB -1.550 37.471 39.000 0.034 0.000 1.091 83 F HN 0.017 nan 8.300 nan 0.000 0.563 84 T N -4.096 110.575 114.554 0.196 0.000 2.959 84 T HA 0.418 4.769 4.350 0.002 0.000 0.254 84 T C 1.997 176.774 174.700 0.129 0.000 1.003 84 T CA 0.482 62.670 62.100 0.147 0.000 0.950 84 T CB -0.234 68.720 68.868 0.144 0.000 1.090 84 T HN 0.048 nan 8.240 nan 0.000 0.503 85 A N 2.428 125.342 122.820 0.157 0.000 1.883 85 A HA -0.019 4.302 4.320 0.002 0.000 0.217 85 A C 2.487 180.202 177.584 0.218 0.000 1.186 85 A CA 1.681 53.866 52.037 0.246 0.000 0.624 85 A CB -0.775 18.415 19.000 0.316 0.000 0.822 85 A HN 0.479 nan 8.150 nan 0.000 0.444 86 R N -0.820 119.651 120.500 -0.048 0.000 2.081 86 R HA -0.118 4.223 4.340 0.002 0.000 0.235 86 R C 2.250 178.404 176.300 -0.245 0.000 1.131 86 R CA 1.507 57.218 56.100 -0.648 0.000 0.960 86 R CB -0.587 29.265 30.300 -0.745 0.000 0.856 86 R HN 0.501 nan 8.270 nan 0.000 0.436 87 G N -0.015 108.741 108.800 -0.073 0.000 2.408 87 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 87 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 87 G C 1.452 176.373 174.900 0.036 0.000 1.150 87 G CA 0.632 45.721 45.100 -0.018 0.000 0.776 87 G HN 0.254 nan 8.290 nan 0.000 0.542 88 R N -0.199 120.363 120.500 0.103 0.000 2.070 88 R HA -0.025 4.316 4.340 0.002 0.000 0.233 88 R C 2.147 178.574 176.300 0.211 0.000 1.137 88 R CA 1.421 57.618 56.100 0.161 0.000 0.945 88 R CB -0.880 29.555 30.300 0.226 0.000 0.845 88 R HN 0.294 nan 8.270 nan 0.000 0.430 89 F N 0.710 120.753 119.950 0.155 0.000 2.043 89 F HA -0.254 4.274 4.527 0.001 0.000 0.297 89 F C 2.140 177.941 175.800 0.000 0.000 1.121 89 F CA 2.189 60.303 58.000 0.190 0.000 1.199 89 F CB -0.740 38.383 39.000 0.206 0.000 0.968 89 F HN 0.199 nan 8.300 nan 0.000 0.478 90 A N -0.471 122.407 122.820 0.096 0.000 1.883 90 A HA -0.279 4.042 4.320 0.002 0.000 0.217 90 A C 2.249 179.760 177.584 -0.123 0.000 1.186 90 A CA 2.858 54.882 52.037 -0.022 0.000 0.624 90 A CB -1.707 17.278 19.000 -0.024 0.000 0.822 90 A HN 0.572 nan 8.150 nan 0.000 0.444 91 T N -2.289 112.204 114.554 -0.103 0.000 2.777 91 T HA -0.105 4.246 4.350 0.002 0.000 0.266 91 T C 1.719 176.281 174.700 -0.230 0.000 1.040 91 T CA 1.815 63.836 62.100 -0.132 0.000 1.141 91 T CB -0.723 68.094 68.868 -0.086 0.000 0.868 91 T HN 0.080 nan 8.240 nan 0.000 0.444 92 V N 1.316 121.036 119.914 -0.324 0.000 2.343 92 V HA -0.098 4.023 4.120 0.002 0.000 0.247 92 V C 2.992 178.734 176.094 -0.587 0.000 1.051 92 V CA 1.581 63.552 62.300 -0.548 0.000 1.036 92 V CB -0.638 30.608 31.823 -0.962 0.000 0.654 92 V HN 0.433 nan 8.190 nan 0.000 0.451 93 V N -0.049 119.498 119.914 -0.612 0.000 2.407 93 V HA -0.217 3.904 4.120 0.002 0.000 0.248 93 V C 2.628 178.529 176.094 -0.321 0.000 1.055 93 V CA 2.047 64.010 62.300 -0.562 0.000 1.049 93 V CB -0.588 30.757 31.823 -0.797 0.000 0.662 93 V HN 0.599 nan 8.190 nan 0.000 0.455 94 E N 0.738 120.796 120.200 -0.238 0.000 2.051 94 E HA -0.257 4.094 4.350 0.002 0.000 0.192 94 E C 2.141 178.661 176.600 -0.135 0.000 0.991 94 E CA 1.864 58.194 56.400 -0.116 0.000 0.799 94 E CB -0.070 29.574 29.700 -0.094 0.000 0.748 94 E HN 0.740 nan 8.360 nan 0.000 0.449 95 E N 0.326 120.405 120.200 -0.202 0.000 2.077 95 E HA -0.185 4.166 4.350 0.002 0.000 0.193 95 E C 2.164 178.607 176.600 -0.261 0.000 0.989 95 E CA 0.982 57.259 56.400 -0.205 0.000 0.800 95 E CB -0.202 29.362 29.700 -0.227 0.000 0.746 95 E HN 0.125 nan 8.360 nan 0.000 0.452 96 L N -0.175 120.809 121.223 -0.399 0.000 2.079 96 L HA -0.133 4.208 4.340 0.002 0.000 0.210 96 L C 1.260 177.734 176.870 -0.661 0.000 1.081 96 L CA 1.753 56.233 54.840 -0.600 0.000 0.752 96 L CB -0.106 41.450 42.059 -0.839 0.000 0.896 96 L HN 0.061 nan 8.230 nan 0.000 0.433 97 F N -1.561 118.286 119.950 -0.172 0.000 2.639 97 F HA 0.266 4.794 4.527 0.002 0.000 0.302 97 F C 2.131 177.859 175.800 -0.120 0.000 1.097 97 F CA -0.240 57.669 58.000 -0.152 0.000 1.294 97 F CB -0.170 38.759 39.000 -0.119 0.000 1.027 97 F HN -0.034 nan 8.300 nan 0.000 0.550 98 R N 1.113 121.612 120.500 -0.002 0.000 2.083 98 R HA -0.176 4.165 4.340 0.002 0.000 0.237 98 R C 0.365 176.657 176.300 -0.012 0.000 1.137 98 R CA 2.064 58.154 56.100 -0.016 0.000 0.951 98 R CB -0.352 29.915 30.300 -0.055 0.000 0.851 98 R HN 0.190 nan 8.270 nan 0.000 0.434 99 D N -0.051 120.334 120.400 -0.025 0.000 2.400 99 D HA 0.208 4.849 4.640 0.002 0.000 0.243 99 D C 0.052 176.348 176.300 -0.006 0.000 1.184 99 D CA 0.899 54.889 54.000 -0.017 0.000 0.853 99 D CB 0.494 41.277 40.800 -0.027 0.000 0.944 99 D HN 0.581 nan 8.370 nan 0.000 0.501 100 G N -0.990 107.811 108.800 0.002 0.000 2.757 100 G HA2 -0.192 3.769 3.960 0.002 0.000 0.638 100 G HA3 -0.192 3.769 3.960 0.002 0.000 0.638 100 G C -0.516 174.349 174.900 -0.058 0.000 1.344 100 G CA -0.733 44.353 45.100 -0.024 0.000 0.855 100 G HN 0.156 nan 8.290 nan 0.000 0.537 101 V N 1.441 121.175 119.914 -0.299 0.000 2.547 101 V HA 0.769 4.890 4.120 0.002 0.000 0.299 101 V C 0.254 175.917 176.094 -0.718 0.000 1.040 101 V CA -0.035 61.863 62.300 -0.671 0.000 0.913 101 V CB 1.624 32.466 31.823 -1.635 0.000 0.992 101 V HN 1.389 nan 8.190 nan 0.000 0.449 102 N N 0.954 119.334 118.700 -0.534 0.000 2.525 102 N HA 0.354 5.095 4.740 0.002 0.000 0.270 102 N C -0.108 175.283 175.510 -0.198 0.000 1.321 102 N CA -1.050 51.820 53.050 -0.301 0.000 0.797 102 N CB 0.814 39.343 38.487 0.071 0.000 1.529 102 N HN 0.475 nan 8.380 nan 0.000 0.491 103 W N -0.267 121.177 121.300 0.240 0.000 2.331 103 W HA 0.019 4.679 4.660 0.001 0.000 0.291 103 W C 2.140 178.831 176.519 0.286 0.000 1.214 103 W CA 1.097 58.636 57.345 0.323 0.000 1.228 103 W CB -0.141 29.672 29.460 0.589 0.000 1.135 103 W HN 0.838 nan 8.180 nan 0.000 0.537 104 G N -0.008 109.090 108.800 0.496 0.000 2.421 104 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 104 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 104 G C 1.489 176.498 174.900 0.182 0.000 1.143 104 G CA 0.499 45.841 45.100 0.402 0.000 0.784 104 G HN 0.192 nan 8.290 nan 0.000 0.541 105 R N -0.264 120.295 120.500 0.099 0.000 2.090 105 R HA 0.166 4.507 4.340 0.002 0.000 0.228 105 R C 2.482 178.805 176.300 0.039 0.000 1.110 105 R CA 0.618 56.673 56.100 -0.076 0.000 0.973 105 R CB -0.285 29.898 30.300 -0.195 0.000 0.869 105 R HN 0.353 nan 8.270 nan 0.000 0.440 106 I N 0.352 121.071 120.570 0.247 0.000 2.226 106 I HA -0.271 3.900 4.170 0.002 0.000 0.245 106 I C 2.187 178.566 176.117 0.437 0.000 1.100 106 I CA 1.169 62.701 61.300 0.387 0.000 1.374 106 I CB -0.259 37.910 38.000 0.282 0.000 1.057 106 I HN -0.030 nan 8.210 nan 0.000 0.413 107 V N 1.217 121.290 119.914 0.265 0.000 2.282 107 V HA -0.358 3.763 4.120 0.002 0.000 0.249 107 V C 2.750 178.777 176.094 -0.112 0.000 1.057 107 V CA 2.136 64.503 62.300 0.111 0.000 1.032 107 V CB -1.163 30.725 31.823 0.108 0.000 0.645 107 V HN 0.528 nan 8.190 nan 0.000 0.447 108 A N -0.429 122.156 122.820 -0.392 0.000 1.908 108 A HA -0.265 4.056 4.320 0.002 0.000 0.218 108 A C 2.119 179.667 177.584 -0.060 0.000 1.181 108 A CA 2.139 53.853 52.037 -0.537 0.000 0.627 108 A CB -0.754 17.974 19.000 -0.454 0.000 0.818 108 A HN 0.571 nan 8.150 nan 0.000 0.445 109 F N -0.397 119.486 119.950 -0.112 0.000 2.095 109 F HA -0.181 4.347 4.527 0.002 0.000 0.298 109 F C 1.893 177.687 175.800 -0.010 0.000 1.104 109 F CA 1.867 59.842 58.000 -0.043 0.000 1.232 109 F CB -0.412 38.634 39.000 0.076 0.000 0.987 109 F HN 0.209 nan 8.300 nan 0.000 0.475 110 F N 0.732 120.683 119.950 0.003 0.000 2.102 110 F HA -0.155 4.373 4.527 0.002 0.000 0.298 110 F C 2.532 178.225 175.800 -0.178 0.000 1.105 110 F CA 1.808 59.620 58.000 -0.312 0.000 1.239 110 F CB -0.759 37.853 39.000 -0.646 0.000 0.991 110 F HN -0.000 nan 8.300 nan 0.000 0.474 111 E N -0.160 120.150 120.200 0.183 0.000 2.150 111 E HA -0.213 4.138 4.350 0.002 0.000 0.193 111 E C 1.951 178.733 176.600 0.303 0.000 0.985 111 E CA 0.963 57.547 56.400 0.307 0.000 0.814 111 E CB -0.494 29.419 29.700 0.356 0.000 0.752 111 E HN 0.348 nan 8.360 nan 0.000 0.466 112 F N -0.006 120.019 119.950 0.124 0.000 2.113 112 F HA 0.062 4.590 4.527 0.001 0.000 0.297 112 F C 2.032 177.850 175.800 0.031 0.000 1.103 112 F CA 1.875 59.933 58.000 0.097 0.000 1.248 112 F CB -0.756 38.218 39.000 -0.043 0.000 0.999 112 F HN 0.092 nan 8.300 nan 0.000 0.475 113 G N -0.237 108.501 108.800 -0.104 0.000 2.440 113 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 113 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 113 G C 1.953 176.779 174.900 -0.122 0.000 1.154 113 G CA 0.765 45.772 45.100 -0.154 0.000 0.767 113 G HN 0.634 nan 8.290 nan 0.000 0.552 114 G N 0.372 109.200 108.800 0.047 0.000 2.446 114 G HA2 -0.182 3.779 3.960 0.002 0.000 0.217 114 G HA3 -0.182 3.779 3.960 0.002 0.000 0.217 114 G C 1.791 176.646 174.900 -0.076 0.000 1.168 114 G CA 1.282 46.427 45.100 0.075 0.000 0.771 114 G HN 0.336 nan 8.290 nan 0.000 0.551 115 V N 0.980 120.844 119.914 -0.084 0.000 2.343 115 V HA -0.193 3.928 4.120 0.002 0.000 0.247 115 V C 2.915 178.889 176.094 -0.201 0.000 1.051 115 V CA 2.005 64.239 62.300 -0.109 0.000 1.036 115 V CB -0.374 31.461 31.823 0.020 0.000 0.654 115 V HN 0.376 nan 8.190 nan 0.000 0.451 116 M N -1.200 118.197 119.600 -0.338 0.000 2.159 116 M HA -0.224 4.257 4.480 0.002 0.000 0.263 116 M C 2.378 178.528 176.300 -0.250 0.000 1.063 116 M CA 1.779 56.890 55.300 -0.315 0.000 1.110 116 M CB -0.711 31.666 32.600 -0.372 0.000 1.374 116 M HN 0.445 nan 8.290 nan 0.000 0.411 117 C N -0.537 118.603 119.300 -0.267 0.000 2.453 117 C HA -0.091 4.370 4.460 0.002 0.000 0.277 117 C C 2.797 177.602 174.990 -0.309 0.000 1.262 117 C CA 0.536 59.360 59.018 -0.324 0.000 1.718 117 C CB -0.795 26.720 27.740 -0.375 0.000 2.031 117 C HN 0.360 nan 8.230 nan 0.000 0.480 118 V N 0.965 120.731 119.914 -0.247 0.000 2.343 118 V HA -0.171 3.950 4.120 0.002 0.000 0.247 118 V C 2.561 178.538 176.094 -0.194 0.000 1.051 118 V CA 1.860 64.030 62.300 -0.217 0.000 1.036 118 V CB -0.607 31.118 31.823 -0.163 0.000 0.654 118 V HN 0.509 nan 8.190 nan 0.000 0.451 119 E N 0.010 120.110 120.200 -0.167 0.000 2.150 119 E HA -0.122 4.229 4.350 0.002 0.000 0.193 119 E C 2.481 178.989 176.600 -0.153 0.000 0.985 119 E CA 1.320 57.639 56.400 -0.135 0.000 0.814 119 E CB -0.360 29.276 29.700 -0.106 0.000 0.752 119 E HN 0.557 nan 8.360 nan 0.000 0.466 120 S N 0.551 116.136 115.700 -0.191 0.000 2.359 120 S HA -0.120 4.351 4.470 0.002 0.000 0.224 120 S C 2.233 176.687 174.600 -0.244 0.000 1.035 120 S CA 1.114 59.191 58.200 -0.204 0.000 1.018 120 S CB -0.252 62.801 63.200 -0.245 0.000 0.876 120 S HN 0.062 nan 8.310 nan 0.000 0.448 121 V N 2.893 122.611 119.914 -0.328 0.000 2.343 121 V HA -0.157 3.964 4.120 0.002 0.000 0.247 121 V C 2.061 178.005 176.094 -0.249 0.000 1.051 121 V CA 1.548 63.604 62.300 -0.406 0.000 1.036 121 V CB -0.793 30.682 31.823 -0.580 0.000 0.654 121 V HN 0.410 nan 8.190 nan 0.000 0.451 122 N N 0.513 119.101 118.700 -0.187 0.000 2.223 122 N HA -0.127 4.614 4.740 0.002 0.000 0.185 122 N C 1.733 177.185 175.510 -0.097 0.000 1.016 122 N CA 1.140 54.117 53.050 -0.123 0.000 0.863 122 N CB -0.302 38.125 38.487 -0.100 0.000 0.983 122 N HN 0.483 nan 8.380 nan 0.000 0.429 123 R N 0.964 121.402 120.500 -0.103 0.000 2.356 123 R HA 0.151 4.492 4.340 0.002 0.000 0.234 123 R C -0.369 175.887 176.300 -0.074 0.000 0.929 123 R CA -0.024 56.032 56.100 -0.074 0.000 1.084 123 R CB 0.076 30.339 30.300 -0.062 0.000 1.105 123 R HN 0.219 nan 8.270 nan 0.000 0.515 124 E N -0.218 119.925 120.200 -0.095 0.000 2.513 124 E HA -0.242 4.109 4.350 0.002 0.000 0.257 124 E C -0.313 176.235 176.600 -0.086 0.000 1.098 124 E CA 0.653 57.004 56.400 -0.081 0.000 0.752 124 E CB -1.063 28.610 29.700 -0.044 0.000 1.324 124 E HN 0.396 nan 8.360 nan 0.000 0.403 125 M N -0.533 118.994 119.600 -0.123 0.000 2.876 125 M HA 0.131 4.612 4.480 0.002 0.000 0.367 125 M C 1.171 177.374 176.300 -0.161 0.000 1.242 125 M CA -0.067 55.161 55.300 -0.120 0.000 0.889 125 M CB 0.790 33.323 32.600 -0.112 0.000 1.353 125 M HN -0.036 nan 8.290 nan 0.000 0.511 126 S N 1.463 117.048 115.700 -0.193 0.000 2.402 126 S HA -0.084 4.387 4.470 0.002 0.000 0.233 126 S C -0.893 173.624 174.600 -0.139 0.000 1.030 126 S CA 1.263 59.302 58.200 -0.267 0.000 1.003 126 S CB -0.956 62.072 63.200 -0.286 0.000 0.813 126 S HN 0.412 nan 8.310 nan 0.000 0.477 127 P HA -0.055 nan 4.420 nan 0.000 0.219 127 P C 1.128 178.368 177.300 -0.100 0.000 1.146 127 P CA 0.799 63.880 63.100 -0.032 0.000 0.808 127 P CB -0.171 31.514 31.700 -0.026 0.000 0.779 128 L N -1.527 119.603 121.223 -0.155 0.000 2.265 128 L HA -0.134 4.207 4.340 0.002 0.000 0.215 128 L C 2.176 178.851 176.870 -0.326 0.000 1.117 128 L CA 0.907 55.615 54.840 -0.219 0.000 0.782 128 L CB -0.840 41.109 42.059 -0.182 0.000 0.914 128 L HN -0.086 nan 8.230 nan 0.000 0.441 129 V N -0.178 119.542 119.914 -0.322 0.000 2.392 129 V HA -0.297 3.824 4.120 0.002 0.000 0.249 129 V C 2.081 177.945 176.094 -0.383 0.000 1.059 129 V CA 1.895 63.920 62.300 -0.460 0.000 1.051 129 V CB -0.458 30.966 31.823 -0.664 0.000 0.658 129 V HN 0.448 nan 8.190 nan 0.000 0.455 130 D N 0.067 120.379 120.400 -0.146 0.000 2.117 130 D HA -0.128 4.513 4.640 0.002 0.000 0.197 130 D C 2.093 178.241 176.300 -0.254 0.000 0.987 130 D CA 1.133 55.134 54.000 0.001 0.000 0.829 130 D CB -0.434 40.423 40.800 0.095 0.000 0.961 130 D HN 0.469 nan 8.370 nan 0.000 0.460 131 N N 0.598 119.020 118.700 -0.464 0.000 2.084 131 N HA -0.107 4.634 4.740 0.002 0.000 0.190 131 N C 2.185 176.684 175.510 -1.686 0.000 1.030 131 N CA 0.694 53.178 53.050 -0.943 0.000 0.849 131 N CB -0.134 37.844 38.487 -0.849 0.000 1.012 131 N HN 0.247 nan 8.380 nan 0.000 0.423 132 I N 1.846 121.616 120.570 -1.333 0.000 2.163 132 I HA -0.268 3.903 4.170 0.002 0.000 0.243 132 I C 2.609 178.362 176.117 -0.606 0.000 1.085 132 I CA 1.136 61.831 61.300 -1.008 0.000 1.347 132 I CB -0.472 37.201 38.000 -0.545 0.000 1.044 132 I HN 0.058 nan 8.210 nan 0.000 0.408 133 A N 0.900 123.481 122.820 -0.398 0.000 1.869 133 A HA -0.293 4.028 4.320 0.002 0.000 0.218 133 A C 2.333 179.860 177.584 -0.095 0.000 1.203 133 A CA 2.388 54.347 52.037 -0.131 0.000 0.638 133 A CB -1.159 17.900 19.000 0.099 0.000 0.831 133 A HN 0.450 nan 8.150 nan 0.000 0.450 134 L N -1.042 120.071 121.223 -0.183 0.000 2.012 134 L HA -0.182 4.159 4.340 0.002 0.000 0.210 134 L C 2.396 179.282 176.870 0.025 0.000 1.073 134 L CA 2.133 56.927 54.840 -0.078 0.000 0.748 134 L CB -0.570 41.428 42.059 -0.103 0.000 0.891 134 L HN 0.616 nan 8.230 nan 0.000 0.431 135 W N -0.278 120.924 121.300 -0.163 0.000 2.338 135 W HA -0.198 4.463 4.660 0.001 0.000 0.304 135 W C 2.496 178.991 176.519 -0.039 0.000 1.212 135 W CA 1.126 58.309 57.345 -0.270 0.000 1.264 135 W CB -1.430 27.503 29.460 -0.878 0.000 1.142 135 W HN 0.268 nan 8.180 nan 0.000 0.512 136 M N -0.067 119.616 119.600 0.138 0.000 2.080 136 M HA -0.190 4.291 4.480 0.002 0.000 0.260 136 M C 1.987 178.586 176.300 0.499 0.000 1.068 136 M CA 2.478 58.042 55.300 0.440 0.000 1.109 136 M CB -1.193 31.453 32.600 0.075 0.000 1.342 136 M HN -0.148 nan 8.290 nan 0.000 0.405 137 T N 0.141 114.874 114.554 0.298 0.000 2.708 137 T HA -0.152 4.199 4.350 0.002 0.000 0.266 137 T C 1.596 176.450 174.700 0.257 0.000 1.037 137 T CA 1.575 63.835 62.100 0.267 0.000 1.146 137 T CB -0.346 68.638 68.868 0.192 0.000 0.865 137 T HN 0.467 nan 8.240 nan 0.000 0.435 138 E N -0.069 120.289 120.200 0.263 0.000 2.077 138 E HA -0.157 4.194 4.350 0.002 0.000 0.193 138 E C 1.950 178.705 176.600 0.259 0.000 0.989 138 E CA 1.163 57.701 56.400 0.231 0.000 0.800 138 E CB -0.266 29.588 29.700 0.257 0.000 0.746 138 E HN 0.554 nan 8.360 nan 0.000 0.452 139 Y N 1.121 121.607 120.300 0.310 0.000 2.242 139 Y HA -0.157 4.394 4.550 0.002 0.000 0.291 139 Y C 1.949 177.918 175.900 0.115 0.000 1.137 139 Y CA 1.116 59.412 58.100 0.327 0.000 1.181 139 Y CB -0.017 38.734 38.460 0.484 0.000 0.989 139 Y HN -0.050 nan 8.280 nan 0.000 0.527 140 L N 0.036 121.374 121.223 0.191 0.000 2.017 140 L HA -0.274 4.067 4.340 0.002 0.000 0.208 140 L C 1.931 178.814 176.870 0.022 0.000 1.073 140 L CA 2.123 56.997 54.840 0.057 0.000 0.745 140 L CB -0.552 41.650 42.059 0.239 0.000 0.894 140 L HN 0.291 nan 8.230 nan 0.000 0.432 141 N N -0.990 117.738 118.700 0.047 0.000 2.270 141 N HA -0.091 4.650 4.740 0.002 0.000 0.181 141 N C 1.784 177.217 175.510 -0.128 0.000 1.016 141 N CA 0.598 53.641 53.050 -0.012 0.000 0.870 141 N CB 0.125 38.613 38.487 0.002 0.000 0.979 141 N HN 0.267 nan 8.380 nan 0.000 0.431 142 R N -0.785 119.577 120.500 -0.230 0.000 2.175 142 R HA 0.166 4.507 4.340 0.002 0.000 0.202 142 R C 1.077 176.923 176.300 -0.757 0.000 1.018 142 R CA 0.647 56.459 56.100 -0.479 0.000 1.029 142 R CB 0.247 30.219 30.300 -0.546 0.000 0.959 142 R HN 0.340 nan 8.270 nan 0.000 0.480 143 H N -0.944 117.862 119.070 -0.440 0.000 3.017 143 H HA 0.220 4.777 4.556 0.002 0.000 0.255 143 H C 1.580 176.566 175.328 -0.570 0.000 0.990 143 H CA 0.412 56.087 56.048 -0.621 0.000 1.205 143 H CB 0.908 29.988 29.762 -1.136 0.000 1.460 143 H HN 0.047 nan 8.280 nan 0.000 0.478 144 L N 0.347 121.314 121.223 -0.425 0.000 2.590 144 L HA 0.049 4.390 4.340 0.002 0.000 0.227 144 L C 2.444 179.239 176.870 -0.125 0.000 1.099 144 L CA 0.144 54.776 54.840 -0.346 0.000 0.872 144 L CB -0.144 41.658 42.059 -0.429 0.000 1.088 144 L HN 0.304 nan 8.230 nan 0.000 0.479 145 H N 0.841 119.824 119.070 -0.144 0.000 2.319 145 H HA -0.169 4.388 4.556 0.001 0.000 0.299 145 H C 1.714 177.008 175.328 -0.057 0.000 1.092 145 H CA 2.199 58.207 56.048 -0.067 0.000 1.302 145 H CB 0.310 30.040 29.762 -0.053 0.000 1.373 145 H HN 0.191 nan 8.280 nan 0.000 0.497 146 T N 0.116 114.545 114.554 -0.209 0.000 2.746 146 T HA -0.197 4.154 4.350 0.002 0.000 0.267 146 T C 1.623 176.205 174.700 -0.197 0.000 1.039 146 T CA 1.477 63.438 62.100 -0.232 0.000 1.142 146 T CB -0.672 68.146 68.868 -0.082 0.000 0.866 146 T HN 0.534 nan 8.240 nan 0.000 0.444 147 W N 1.385 122.497 121.300 -0.313 0.000 2.381 147 W HA 0.005 4.667 4.660 0.003 0.000 0.301 147 W C 1.857 178.130 176.519 -0.410 0.000 1.205 147 W CA 0.714 57.855 57.345 -0.340 0.000 1.285 147 W CB -0.395 28.839 29.460 -0.378 0.000 1.133 147 W HN 0.151 nan 8.180 nan 0.000 0.521 148 I N 0.246 120.751 120.570 -0.108 0.000 2.163 148 I HA -0.393 3.778 4.170 0.002 0.000 0.243 148 I C 2.710 178.634 176.117 -0.322 0.000 1.085 148 I CA 1.956 63.091 61.300 -0.276 0.000 1.347 148 I CB -0.793 37.064 38.000 -0.239 0.000 1.044 148 I HN 0.122 nan 8.210 nan 0.000 0.408 149 Q N 0.565 120.164 119.800 -0.335 0.000 2.124 149 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 149 Q C 1.446 177.290 176.000 -0.260 0.000 0.977 149 Q CA 1.783 57.419 55.803 -0.279 0.000 0.850 149 Q CB 0.044 28.547 28.738 -0.391 0.000 0.901 149 Q HN 0.461 nan 8.270 nan 0.000 0.429 150 D N -0.048 120.142 120.400 -0.350 0.000 2.312 150 D HA -0.069 4.572 4.640 0.002 0.000 0.211 150 D C 0.631 176.687 176.300 -0.407 0.000 0.964 150 D CA 0.688 54.481 54.000 -0.345 0.000 0.877 150 D CB -0.168 40.406 40.800 -0.377 0.000 0.924 150 D HN 0.271 nan 8.370 nan 0.000 0.515 151 N N -0.748 117.635 118.700 -0.528 0.000 2.336 151 N HA 0.206 4.947 4.740 0.002 0.000 0.189 151 N C 1.107 176.549 175.510 -0.112 0.000 1.113 151 N CA 0.569 53.368 53.050 -0.418 0.000 0.858 151 N CB 0.957 39.023 38.487 -0.702 0.000 0.970 151 N HN 0.145 nan 8.380 nan 0.000 0.471 152 G N -1.119 107.622 108.800 -0.098 0.000 2.176 152 G HA2 -0.055 3.906 3.960 0.002 0.000 0.232 152 G HA3 -0.055 3.906 3.960 0.002 0.000 0.232 152 G C 0.546 175.477 174.900 0.052 0.000 0.986 152 G CA -0.085 45.014 45.100 -0.002 0.000 0.643 152 G HN 0.772 nan 8.290 nan 0.000 0.522 153 G N -1.806 107.016 108.800 0.037 0.000 2.728 153 G HA2 -0.059 3.902 3.960 0.002 0.000 0.294 153 G HA3 -0.059 3.902 3.960 0.002 0.000 0.294 153 G C 0.554 175.460 174.900 0.010 0.000 1.342 153 G CA 0.417 45.540 45.100 0.039 0.000 0.866 153 G HN 0.991 nan 8.290 nan 0.000 0.534 154 W N -0.034 121.196 121.300 -0.117 0.000 2.387 154 W HA 0.035 4.695 4.660 -0.000 0.000 0.272 154 W C 2.286 178.591 176.519 -0.356 0.000 1.224 154 W CA 1.079 58.164 57.345 -0.432 0.000 1.210 154 W CB -0.046 28.792 29.460 -1.036 0.000 1.125 154 W HN 0.587 nan 8.180 nan 0.000 0.572 155 D N 0.148 120.562 120.400 0.023 0.000 2.158 155 D HA -0.205 4.436 4.640 0.002 0.000 0.197 155 D C 2.207 178.531 176.300 0.040 0.000 0.995 155 D CA 1.875 55.945 54.000 0.117 0.000 0.846 155 D CB -0.801 40.115 40.800 0.193 0.000 0.941 155 D HN 0.180 nan 8.370 nan 0.000 0.456 156 A N 0.274 123.112 122.820 0.031 0.000 1.933 156 A HA -0.165 4.156 4.320 0.002 0.000 0.218 156 A C 2.068 179.536 177.584 -0.193 0.000 1.175 156 A CA 0.849 52.888 52.037 0.004 0.000 0.628 156 A CB -0.869 18.228 19.000 0.160 0.000 0.814 156 A HN 0.223 nan 8.150 nan 0.000 0.444 157 F N 0.682 120.267 119.950 -0.608 0.000 2.102 157 F HA -0.156 4.371 4.527 0.001 0.000 0.298 157 F C 2.294 177.945 175.800 -0.247 0.000 1.105 157 F CA 1.936 59.453 58.000 -0.805 0.000 1.239 157 F CB -0.420 38.029 39.000 -0.919 0.000 0.991 157 F HN 0.029 nan 8.300 nan 0.000 0.474 158 V N 0.422 120.264 119.914 -0.120 0.000 2.287 158 V HA -0.336 3.785 4.120 0.002 0.000 0.248 158 V C 2.417 178.432 176.094 -0.133 0.000 1.053 158 V CA 2.359 64.597 62.300 -0.102 0.000 1.027 158 V CB -0.757 31.081 31.823 0.026 0.000 0.646 158 V HN 0.439 nan 8.190 nan 0.000 0.447 159 E N -0.357 119.782 120.200 -0.100 0.000 2.077 159 E HA -0.252 4.099 4.350 0.002 0.000 0.193 159 E C 2.144 178.667 176.600 -0.128 0.000 0.989 159 E CA 1.388 57.738 56.400 -0.083 0.000 0.800 159 E CB -0.108 29.567 29.700 -0.042 0.000 0.746 159 E HN 0.440 nan 8.360 nan 0.000 0.452 160 L N -0.286 120.828 121.223 -0.181 0.000 2.217 160 L HA -0.099 4.242 4.340 0.002 0.000 0.211 160 L C 0.952 177.611 176.870 -0.352 0.000 1.107 160 L CA 1.526 56.234 54.840 -0.220 0.000 0.783 160 L CB -0.013 41.934 42.059 -0.187 0.000 0.919 160 L HN 0.195 nan 8.230 nan 0.000 0.442 161 Y N -0.767 119.256 120.300 -0.462 0.000 2.612 161 Y HA 0.469 5.019 4.550 0.001 0.000 0.250 161 Y C 1.494 177.237 175.900 -0.263 0.000 1.175 161 Y CA -0.172 57.684 58.100 -0.407 0.000 1.205 161 Y CB 0.224 38.249 38.460 -0.725 0.000 1.201 161 Y HN 0.108 nan 8.280 nan 0.000 0.532 162 G N 1.295 110.041 108.800 -0.090 0.000 2.225 162 G HA2 -0.249 3.712 3.960 0.002 0.000 0.264 162 G HA3 -0.249 3.712 3.960 0.002 0.000 0.264 162 G C -1.742 173.104 174.900 -0.090 0.000 1.060 162 G CA -0.474 44.563 45.100 -0.105 0.000 0.833 162 G HN 0.295 nan 8.290 nan 0.000 0.498 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 163 P CB 0.000 31.688 31.700 -0.019 0.000 0.726