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 3dhk_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.892 125.843 119.914 0.062 0.000 2.407 17 V HA 0.435 4.522 4.120 -0.055 0.000 0.278 17 V C 0.741 176.870 176.094 0.058 0.000 1.037 17 V CA -0.222 62.112 62.300 0.056 0.000 0.900 17 V CB 1.195 33.053 31.823 0.057 0.000 0.983 17 V HN 0.868 nan 8.190 nan 0.000 0.459 18 E N 1.658 121.886 120.200 0.046 0.000 2.868 18 E HA -0.166 4.150 4.350 -0.055 0.000 0.278 18 E C 0.552 177.180 176.600 0.047 0.000 1.009 18 E CA 1.032 57.458 56.400 0.043 0.000 0.856 18 E CB -1.277 28.453 29.700 0.050 0.000 1.428 18 E HN 0.997 nan 8.360 nan 0.000 0.423 19 G N -0.085 108.738 108.800 0.038 0.000 2.606 19 G HA2 0.684 4.611 3.960 -0.055 0.000 0.262 19 G HA3 0.684 4.611 3.960 -0.055 0.000 0.262 19 G C 0.057 174.966 174.900 0.015 0.000 1.394 19 G CA 0.386 45.504 45.100 0.029 0.000 1.044 19 G HN 0.386 nan 8.290 nan 0.000 0.553 20 S N -1.400 114.302 115.700 0.003 0.000 2.651 20 S HA 0.492 4.929 4.470 -0.055 0.000 0.279 20 S C -1.525 173.068 174.600 -0.011 0.000 1.148 20 S CA -0.831 57.369 58.200 0.001 0.000 0.837 20 S CB 1.928 65.132 63.200 0.007 0.000 1.138 20 S HN 0.356 nan 8.310 nan 0.000 0.478 21 D N 1.772 122.172 120.400 -0.001 0.000 2.455 21 D HA 0.496 5.103 4.640 -0.055 0.000 0.241 21 D C 0.629 176.940 176.300 0.019 0.000 1.138 21 D CA 0.437 54.438 54.000 0.003 0.000 0.877 21 D CB 0.851 41.673 40.800 0.037 0.000 1.187 21 D HN 0.864 nan 8.370 nan 0.000 0.451 22 A N 2.783 125.615 122.820 0.020 0.000 2.425 22 A HA 0.112 4.398 4.320 -0.055 0.000 0.242 22 A C 0.580 178.222 177.584 0.098 0.000 1.077 22 A CA -0.190 51.866 52.037 0.031 0.000 0.781 22 A CB 0.206 19.205 19.000 -0.002 0.000 1.020 22 A HN 0.552 nan 8.150 nan 0.000 0.494 23 E N 0.394 120.589 120.200 -0.009 0.000 2.374 23 E HA 0.234 4.550 4.350 -0.055 0.000 0.260 23 E C -0.242 176.276 176.600 -0.136 0.000 1.101 23 E CA -0.671 55.695 56.400 -0.056 0.000 0.907 23 E CB 0.528 30.189 29.700 -0.065 0.000 1.014 23 E HN 0.461 nan 8.360 nan 0.000 0.427 24 I N 1.901 122.343 120.570 -0.213 0.000 2.683 24 I HA -0.037 4.100 4.170 -0.055 0.000 0.286 24 I C 1.530 177.576 176.117 -0.118 0.000 1.175 24 I CA 1.108 62.265 61.300 -0.239 0.000 1.429 24 I CB -0.442 37.449 38.000 -0.182 0.000 1.371 24 I HN 0.919 nan 8.210 nan 0.000 0.569 25 G N 5.534 114.287 108.800 -0.078 0.000 2.184 25 G HA2 -0.359 3.568 3.960 -0.055 0.000 0.264 25 G HA3 -0.359 3.568 3.960 -0.055 0.000 0.264 25 G C 1.027 175.762 174.900 -0.274 0.000 0.975 25 G CA 0.622 45.642 45.100 -0.134 0.000 0.642 25 G HN 0.600 nan 8.290 nan 0.000 0.536 26 M N 0.213 119.653 119.600 -0.268 0.000 2.319 26 M HA 0.209 4.656 4.480 -0.055 0.000 0.265 26 M C 1.419 177.361 176.300 -0.596 0.000 1.068 26 M CA 1.902 56.995 55.300 -0.346 0.000 1.118 26 M CB 0.221 32.681 32.600 -0.234 0.000 1.395 26 M HN 0.380 nan 8.290 nan 0.000 0.435 27 S N 0.457 115.768 115.700 -0.649 0.000 2.235 27 S HA 0.342 4.778 4.470 -0.055 0.000 0.152 27 S C -2.049 171.902 174.600 -1.082 0.000 1.649 27 S CA -1.241 56.345 58.200 -1.023 0.000 1.277 27 S CB 0.563 63.420 63.200 -0.571 0.000 1.299 27 S HN 0.220 nan 8.310 nan 0.000 0.388 28 P HA 0.094 nan 4.420 nan 0.000 0.241 28 P C 0.682 177.786 177.300 -0.326 0.000 1.191 28 P CA 0.151 62.910 63.100 -0.568 0.000 0.771 28 P CB -0.338 31.099 31.700 -0.438 0.000 0.929 29 W N -0.780 120.501 121.300 -0.031 0.000 3.139 29 W HA 0.378 5.010 4.660 -0.047 0.000 0.260 29 W C 0.647 177.186 176.519 0.032 0.000 1.312 29 W CA -0.621 56.720 57.345 -0.008 0.000 1.606 29 W CB -1.487 27.962 29.460 -0.018 0.000 1.118 29 W HN -0.148 nan 8.180 nan 0.000 0.675 30 Q N 2.083 121.892 119.800 0.016 0.000 2.286 30 Q HA 0.249 4.556 4.340 -0.055 0.000 0.290 30 Q C -0.723 175.411 176.000 0.222 0.000 1.049 30 Q CA 0.428 56.291 55.803 0.100 0.000 0.923 30 Q CB 0.779 29.474 28.738 -0.070 0.000 1.183 30 Q HN 0.122 nan 8.270 nan 0.000 0.383 31 V N 5.538 125.621 119.914 0.282 0.000 2.735 31 V HA 0.420 4.507 4.120 -0.055 0.000 0.310 31 V C -0.443 175.886 176.094 0.392 0.000 1.061 31 V CA -0.857 61.618 62.300 0.293 0.000 0.913 31 V CB 1.942 33.900 31.823 0.226 0.000 1.005 31 V HN 0.914 nan 8.190 nan 0.000 0.428 32 M N 4.840 124.621 119.600 0.302 0.000 2.129 32 M HA 0.540 4.987 4.480 -0.055 0.000 0.348 32 M C -1.355 175.040 176.300 0.160 0.000 1.116 32 M CA -0.592 54.835 55.300 0.210 0.000 1.022 32 M CB 1.039 33.517 32.600 -0.203 0.000 1.599 32 M HN 0.590 nan 8.290 nan 0.000 0.449 33 L N 5.807 127.139 121.223 0.182 0.000 2.315 33 L HA 0.351 4.658 4.340 -0.055 0.000 0.283 33 L C -1.326 175.659 176.870 0.192 0.000 1.089 33 L CA -0.009 54.925 54.840 0.156 0.000 0.833 33 L CB 0.526 42.653 42.059 0.114 0.000 1.170 33 L HN 0.669 nan 8.230 nan 0.000 0.442 34 F N 4.834 124.780 119.950 -0.007 0.000 2.493 34 F HA 0.454 4.959 4.527 -0.037 0.000 0.329 34 F C 0.477 176.265 175.800 -0.020 0.000 1.126 34 F CA -0.693 57.290 58.000 -0.028 0.000 0.937 34 F CB 1.124 40.097 39.000 -0.045 0.000 1.146 34 F HN 0.441 nan 8.300 nan 0.000 0.442 35 R N 1.991 122.188 120.500 -0.506 0.000 2.745 35 R HA 0.223 4.530 4.340 -0.055 0.000 0.251 35 R C -0.139 175.884 176.300 -0.463 0.000 1.257 35 R CA -0.350 55.521 56.100 -0.381 0.000 1.102 35 R CB 0.779 30.891 30.300 -0.313 0.000 1.151 35 R HN 0.615 nan 8.270 nan 0.000 0.571 36 S N 1.854 117.477 115.700 -0.127 0.000 2.507 36 S HA 0.108 4.545 4.470 -0.055 0.000 0.299 36 S C -1.840 172.699 174.600 -0.102 0.000 1.214 36 S CA -1.408 56.733 58.200 -0.099 0.000 1.137 36 S CB 0.040 63.204 63.200 -0.061 0.000 1.009 36 S HN 0.331 nan 8.310 nan 0.000 0.512 37 P HA 0.180 nan 4.420 nan 0.000 0.276 37 P C -0.938 176.234 177.300 -0.212 0.000 1.244 37 P CA -0.532 62.497 63.100 -0.118 0.000 0.801 37 P CB 0.468 32.114 31.700 -0.090 0.000 1.006 38 Q N 1.315 120.996 119.800 -0.197 0.000 2.307 38 Q HA 0.187 4.494 4.340 -0.055 0.000 0.261 38 Q C 0.249 176.000 176.000 -0.415 0.000 1.051 38 Q CA 0.290 55.867 55.803 -0.376 0.000 0.911 38 Q CB 0.405 29.147 28.738 0.006 0.000 1.227 38 Q HN 0.510 nan 8.270 nan 0.000 0.418 39 E N 1.894 121.594 120.200 -0.833 0.000 2.407 39 E HA 0.336 4.653 4.350 -0.055 0.000 0.279 39 E C -1.464 174.904 176.600 -0.386 0.000 1.012 39 E CA -0.995 55.171 56.400 -0.390 0.000 0.800 39 E CB 0.840 30.417 29.700 -0.205 0.000 1.276 39 E HN 0.347 nan 8.360 nan 0.000 0.452 40 L N 2.113 123.324 121.223 -0.019 0.000 2.456 40 L HA 0.184 4.491 4.340 -0.055 0.000 0.272 40 L C -0.286 176.592 176.870 0.013 0.000 1.189 40 L CA 0.134 55.021 54.840 0.079 0.000 0.846 40 L CB 0.394 42.519 42.059 0.110 0.000 1.111 40 L HN 0.812 nan 8.230 nan 0.000 0.475 41 L N 3.378 124.627 121.223 0.043 0.000 2.526 41 L HA 0.281 4.588 4.340 -0.055 0.000 0.210 41 L C 0.187 177.101 176.870 0.073 0.000 1.048 41 L CA 0.040 54.898 54.840 0.030 0.000 0.852 41 L CB 0.610 42.671 42.059 0.002 0.000 1.128 41 L HN 0.638 nan 8.230 nan 0.000 0.482 42 c N -1.742 116.925 118.600 0.111 0.000 3.275 42 c HA 0.580 5.117 4.570 -0.055 0.000 0.340 42 c C 0.241 174.451 174.090 0.201 0.000 1.366 42 c CA -1.000 55.405 56.329 0.127 0.000 1.227 42 c CB 1.054 43.597 42.510 0.055 0.000 1.512 42 c HN 0.425 nan 8.230 nan 0.000 0.461 43 G N 0.200 109.124 108.800 0.208 0.000 2.522 43 G HA2 0.885 4.811 3.960 -0.055 0.000 0.304 43 G HA3 0.885 4.811 3.960 -0.055 0.000 0.304 43 G C -0.562 174.456 174.900 0.197 0.000 1.210 43 G CA 0.463 45.714 45.100 0.252 0.000 0.960 43 G HN 1.770 nan 8.290 nan 0.000 0.497 44 A N -1.023 121.927 122.820 0.216 0.000 2.483 44 A HA 0.811 5.098 4.320 -0.055 0.000 0.294 44 A C -0.450 177.267 177.584 0.221 0.000 1.077 44 A CA 0.195 52.350 52.037 0.198 0.000 0.633 44 A CB 0.838 19.948 19.000 0.183 0.000 1.318 44 A HN 2.193 nan 8.150 nan 0.000 0.455 45 S N -0.705 115.127 115.700 0.221 0.000 2.564 45 S HA 0.690 5.127 4.470 -0.055 0.000 0.274 45 S C -1.324 173.416 174.600 0.233 0.000 1.124 45 S CA -0.567 57.781 58.200 0.246 0.000 0.869 45 S CB 1.454 64.790 63.200 0.227 0.000 1.105 45 S HN 1.891 nan 8.310 nan 0.000 0.472 46 L N 3.096 124.472 121.223 0.254 0.000 2.260 46 L HA 0.559 4.866 4.340 -0.055 0.000 0.289 46 L C 0.461 177.437 176.870 0.177 0.000 1.057 46 L CA -0.362 54.609 54.840 0.218 0.000 0.811 46 L CB 0.436 42.613 42.059 0.198 0.000 1.184 46 L HN 0.848 nan 8.230 nan 0.000 0.429 47 I N 1.231 121.912 120.570 0.186 0.000 4.082 47 I HA 0.432 4.569 4.170 -0.055 0.000 0.337 47 I C 0.369 176.580 176.117 0.157 0.000 1.352 47 I CA 0.242 61.622 61.300 0.134 0.000 1.097 47 I CB 0.002 38.079 38.000 0.127 0.000 1.048 47 I HN 0.586 nan 8.210 nan 0.000 0.393 48 S N 0.355 116.197 115.700 0.237 0.000 2.694 48 S HA 0.171 4.608 4.470 -0.055 0.000 0.273 48 S C -0.228 174.605 174.600 0.388 0.000 1.180 48 S CA 0.001 58.382 58.200 0.301 0.000 0.864 48 S CB 0.701 64.086 63.200 0.309 0.000 1.198 48 S HN 0.232 nan 8.310 nan 0.000 0.499 49 D N -0.146 120.483 120.400 0.381 0.000 2.348 49 D HA 0.134 4.741 4.640 -0.055 0.000 0.216 49 D C 1.358 177.741 176.300 0.137 0.000 0.970 49 D CA 1.323 55.478 54.000 0.259 0.000 0.889 49 D CB -0.371 40.364 40.800 -0.109 0.000 0.912 49 D HN 0.809 nan 8.370 nan 0.000 0.524 50 R N -0.724 119.844 120.500 0.114 0.000 2.549 50 R HA 0.382 4.689 4.340 -0.055 0.000 0.361 50 R C -0.691 175.485 176.300 -0.207 0.000 0.969 50 R CA -0.446 55.606 56.100 -0.080 0.000 1.158 50 R CB -1.029 29.142 30.300 -0.216 0.000 1.456 50 R HN 0.179 nan 8.270 nan 0.000 0.540 51 W N -0.582 120.781 121.300 0.105 0.000 2.656 51 W HA 0.673 5.300 4.660 -0.055 0.000 0.327 51 W C -0.574 176.012 176.519 0.112 0.000 1.041 51 W CA -0.969 56.435 57.345 0.098 0.000 1.229 51 W CB 2.406 31.908 29.460 0.069 0.000 1.397 51 W HN -0.098 nan 8.180 nan 0.000 0.479 52 V N 4.768 124.897 119.914 0.358 0.000 2.555 52 V HA 0.446 4.533 4.120 -0.055 0.000 0.302 52 V C -0.861 175.406 176.094 0.289 0.000 1.038 52 V CA -1.070 61.392 62.300 0.270 0.000 0.887 52 V CB 1.605 33.547 31.823 0.199 0.000 0.991 52 V HN 0.333 nan 8.190 nan 0.000 0.434 53 L N 4.268 125.639 121.223 0.247 0.000 2.317 53 L HA 0.876 5.183 4.340 -0.055 0.000 0.281 53 L C -0.024 176.968 176.870 0.204 0.000 1.024 53 L CA 0.941 55.923 54.840 0.236 0.000 0.810 53 L CB 1.823 44.010 42.059 0.212 0.000 1.240 53 L HN 0.875 nan 8.230 nan 0.000 0.427 54 T N 2.744 117.411 114.554 0.188 0.000 2.645 54 T HA 0.805 5.121 4.350 -0.055 0.000 0.300 54 T C -1.384 173.367 174.700 0.084 0.000 1.210 54 T CA -0.038 62.140 62.100 0.130 0.000 1.034 54 T CB 1.063 69.993 68.868 0.103 0.000 1.537 54 T HN 0.854 nan 8.240 nan 0.000 0.492 55 A N 0.618 123.436 122.820 -0.003 0.000 2.331 55 A HA 0.718 5.005 4.320 -0.055 0.000 0.283 55 A C 1.508 178.984 177.584 -0.181 0.000 1.142 55 A CA 0.279 52.273 52.037 -0.072 0.000 0.812 55 A CB 0.272 19.190 19.000 -0.138 0.000 1.074 55 A HN 1.212 nan 8.150 nan 0.000 0.497 56 A N 1.465 124.129 122.820 -0.260 0.000 1.940 56 A HA -0.198 4.089 4.320 -0.055 0.000 0.219 56 A C 1.816 179.188 177.584 -0.354 0.000 1.176 56 A CA 1.903 53.650 52.037 -0.483 0.000 0.631 56 A CB -1.057 17.229 19.000 -1.191 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.785 117.168 119.070 -0.195 0.000 2.545 57 H HA -0.068 4.456 4.556 -0.055 0.000 0.282 57 H C 1.731 177.085 175.328 0.044 0.000 1.020 57 H CA 1.323 57.408 56.048 0.062 0.000 1.243 57 H CB -0.790 29.079 29.762 0.180 0.000 1.377 57 H HN 0.419 nan 8.280 nan 0.000 0.581 58 c N 1.110 119.484 118.600 -0.378 0.000 2.456 58 c HA 0.200 4.737 4.570 -0.055 0.000 0.279 58 c C 1.408 175.454 174.090 -0.073 0.000 1.427 58 c CA -0.034 56.161 56.329 -0.222 0.000 1.778 58 c CB -0.855 41.532 42.510 -0.205 0.000 1.842 58 c HN 0.350 nan 8.230 nan 0.000 0.531 59 L N -1.039 120.149 121.223 -0.059 0.000 2.286 59 L HA 0.460 4.767 4.340 -0.055 0.000 0.265 59 L C 0.286 177.147 176.870 -0.014 0.000 1.012 59 L CA -0.084 54.739 54.840 -0.028 0.000 0.818 59 L CB 1.307 43.353 42.059 -0.021 0.000 1.337 59 L HN -0.139 nan 8.230 nan 0.000 0.438 60 T N -1.398 113.134 114.554 -0.036 0.000 2.936 60 T HA 0.194 4.511 4.350 -0.055 0.000 0.282 60 T C 0.788 175.465 174.700 -0.039 0.000 1.003 60 T CA -0.335 61.740 62.100 -0.040 0.000 1.005 60 T CB 1.303 70.147 68.868 -0.041 0.000 1.097 60 T HN 0.642 nan 8.240 nan 0.000 0.532 61 E N 1.582 121.753 120.200 -0.048 0.000 2.065 61 E HA -0.157 4.160 4.350 -0.055 0.000 0.201 61 E C 1.698 178.279 176.600 -0.031 0.000 1.016 61 E CA 1.830 58.203 56.400 -0.045 0.000 0.818 61 E CB -0.226 29.437 29.700 -0.062 0.000 0.749 61 E HN 0.498 nan 8.360 nan 0.000 0.453 62 N N 0.582 119.263 118.700 -0.033 0.000 2.571 62 N HA -0.070 4.637 4.740 -0.055 0.000 0.189 62 N C 0.278 175.773 175.510 -0.024 0.000 1.154 62 N CA 0.545 53.579 53.050 -0.026 0.000 0.907 62 N CB 0.098 38.569 38.487 -0.027 0.000 0.977 62 N HN 0.150 nan 8.380 nan 0.000 0.449 63 D N -0.321 120.062 120.400 -0.027 0.000 2.347 63 D HA 0.103 4.710 4.640 -0.055 0.000 0.213 63 D C 0.217 176.500 176.300 -0.029 0.000 0.985 63 D CA 0.434 54.414 54.000 -0.033 0.000 0.879 63 D CB 0.636 41.413 40.800 -0.039 0.000 0.919 63 D HN 0.243 nan 8.370 nan 0.000 0.526 64 L N 0.117 121.334 121.223 -0.011 0.000 2.333 64 L HA 0.517 4.823 4.340 -0.055 0.000 0.263 64 L C -0.499 176.396 176.870 0.042 0.000 1.014 64 L CA -0.881 53.965 54.840 0.011 0.000 0.820 64 L CB 2.366 44.434 42.059 0.015 0.000 1.352 64 L HN -0.329 nan 8.230 nan 0.000 0.421 65 L N 1.167 122.445 121.223 0.092 0.000 2.341 65 L HA 0.640 4.947 4.340 -0.055 0.000 0.267 65 L C -0.804 176.139 176.870 0.122 0.000 1.009 65 L CA -0.978 53.930 54.840 0.112 0.000 0.819 65 L CB 2.609 44.766 42.059 0.163 0.000 1.323 65 L HN 0.211 nan 8.230 nan 0.000 0.425 66 V N 2.464 122.431 119.914 0.089 0.000 2.370 66 V HA 0.447 4.534 4.120 -0.055 0.000 0.283 66 V C -0.287 175.845 176.094 0.063 0.000 1.023 66 V CA -0.463 61.891 62.300 0.089 0.000 0.857 66 V CB 1.552 33.425 31.823 0.084 0.000 0.985 66 V HN 0.648 nan 8.190 nan 0.000 0.443 67 R N 6.186 126.711 120.500 0.042 0.000 2.343 67 R HA 0.707 5.013 4.340 -0.055 0.000 0.320 67 R C -1.147 175.176 176.300 0.037 0.000 0.956 67 R CA -0.447 55.644 56.100 -0.015 0.000 0.836 67 R CB 1.765 31.971 30.300 -0.156 0.000 1.151 67 R HN 0.572 nan 8.270 nan 0.000 0.450 68 I N 0.369 120.973 120.570 0.058 0.000 2.646 68 I HA 0.434 4.570 4.170 -0.055 0.000 0.299 68 I C 0.948 177.119 176.117 0.090 0.000 1.036 68 I CA -0.677 60.687 61.300 0.106 0.000 1.074 68 I CB 2.207 40.280 38.000 0.122 0.000 1.258 68 I HN 0.871 nan 8.210 nan 0.000 0.430 69 G N 3.134 112.003 108.800 0.115 0.000 2.143 69 G HA2 -0.219 3.708 3.960 -0.055 0.000 0.249 69 G HA3 -0.219 3.708 3.960 -0.055 0.000 0.249 69 G C 0.122 175.068 174.900 0.077 0.000 0.981 69 G CA -0.269 44.895 45.100 0.106 0.000 0.665 69 G HN 0.586 nan 8.290 nan 0.000 0.528 70 K N -1.143 119.346 120.400 0.148 0.000 2.126 70 K HA 0.582 4.869 4.320 -0.055 0.000 0.257 70 K C 0.781 177.604 176.600 0.372 0.000 1.007 70 K CA -0.294 56.091 56.287 0.164 0.000 0.928 70 K CB 1.104 33.623 32.500 0.033 0.000 1.013 70 K HN 0.310 nan 8.250 nan 0.000 0.473 71 H N -0.355 118.820 119.070 0.174 0.000 2.074 71 H HA 0.122 4.633 4.556 -0.075 0.000 0.198 71 H C 0.057 175.559 175.328 0.290 0.000 0.938 71 H CA 0.279 56.447 56.048 0.200 0.000 1.125 71 H CB 0.165 29.942 29.762 0.024 0.000 1.195 71 H HN 0.487 nan 8.280 nan 0.000 0.430 72 S N 0.927 116.670 115.700 0.070 0.000 2.552 72 S HA -0.004 4.433 4.470 -0.055 0.000 0.289 72 S C 1.546 176.082 174.600 -0.106 0.000 1.304 72 S CA 0.126 58.311 58.200 -0.024 0.000 1.063 72 S CB 0.509 63.686 63.200 -0.039 0.000 0.848 72 S HN 0.532 nan 8.310 nan 0.000 0.499 73 R N 2.051 122.481 120.500 -0.117 0.000 2.062 73 R HA -0.085 4.221 4.340 -0.055 0.000 0.231 73 R C 2.132 178.240 176.300 -0.320 0.000 1.136 73 R CA 2.234 58.099 56.100 -0.393 0.000 0.948 73 R CB -0.723 29.526 30.300 -0.084 0.000 0.845 73 R HN 0.862 nan 8.270 nan 0.000 0.430 74 T N -2.615 111.848 114.554 -0.151 0.000 3.040 74 T HA 0.265 4.581 4.350 -0.055 0.000 0.252 74 T C 1.125 175.772 174.700 -0.087 0.000 1.064 74 T CA 0.251 62.294 62.100 -0.096 0.000 1.110 74 T CB -0.272 68.578 68.868 -0.030 0.000 0.921 74 T HN 0.315 nan 8.240 nan 0.000 0.480 75 R N 0.565 121.014 120.500 -0.084 0.000 2.643 75 R HA 0.498 4.805 4.340 -0.055 0.000 0.270 75 R C 0.064 176.330 176.300 -0.058 0.000 1.061 75 R CA -0.317 55.752 56.100 -0.053 0.000 1.107 75 R CB -0.789 29.479 30.300 -0.054 0.000 0.999 75 R HN 0.590 nan 8.270 nan 0.000 0.460 76 Y N 0.869 121.097 120.300 -0.121 0.000 2.576 76 Y HA 0.640 5.165 4.550 -0.042 0.000 0.406 76 Y C 0.570 176.405 175.900 -0.109 0.000 1.381 76 Y CA -0.692 57.325 58.100 -0.137 0.000 1.763 76 Y CB 0.918 39.309 38.460 -0.115 0.000 1.736 76 Y HN 0.805 nan 8.280 nan 0.000 0.634 77 R N 1.029 121.117 120.500 -0.687 0.000 2.633 77 R HA 0.190 4.496 4.340 -0.055 0.000 0.256 77 R C -1.092 175.065 176.300 -0.238 0.000 1.131 77 R CA -0.168 55.672 56.100 -0.434 0.000 0.994 77 R CB 0.445 30.666 30.300 -0.131 0.000 1.261 77 R HN 0.849 nan 8.270 nan 0.000 0.446 78 N N 1.760 120.370 118.700 -0.151 0.000 2.909 78 N HA -0.207 4.500 4.740 -0.055 0.000 0.242 78 N C -0.013 175.441 175.510 -0.093 0.000 0.975 78 N CA 2.058 55.062 53.050 -0.078 0.000 0.921 78 N CB -1.047 37.409 38.487 -0.053 0.000 1.112 78 N HN 0.629 nan 8.380 nan 0.000 0.581 79 I N -0.440 120.023 120.570 -0.178 0.000 3.685 79 I HA 0.039 4.176 4.170 -0.055 0.000 0.258 79 I C 0.833 176.875 176.117 -0.124 0.000 1.135 79 I CA -0.257 60.929 61.300 -0.191 0.000 1.436 79 I CB 0.050 37.799 38.000 -0.418 0.000 1.670 79 I HN 0.129 nan 8.210 nan 0.000 0.424 80 E N 3.578 123.657 120.200 -0.201 0.000 2.408 80 E HA 0.191 4.508 4.350 -0.055 0.000 0.259 80 E C -0.785 175.782 176.600 -0.056 0.000 1.110 80 E CA -0.181 56.145 56.400 -0.124 0.000 0.929 80 E CB 0.674 30.262 29.700 -0.187 0.000 0.971 80 E HN -0.021 nan 8.360 nan 0.000 0.438 81 K N 2.325 122.730 120.400 0.009 0.000 2.378 81 K HA 0.477 4.764 4.320 -0.055 0.000 0.252 81 K C -0.665 175.963 176.600 0.048 0.000 0.931 81 K CA -0.676 55.638 56.287 0.045 0.000 0.794 81 K CB 1.852 34.392 32.500 0.066 0.000 1.181 81 K HN 0.561 nan 8.250 nan 0.000 0.425 82 I N 1.585 122.190 120.570 0.058 0.000 2.406 82 I HA 0.286 4.423 4.170 -0.055 0.000 0.290 82 I C -0.204 175.937 176.117 0.040 0.000 0.999 82 I CA -0.525 60.801 61.300 0.044 0.000 1.124 82 I CB 1.968 39.994 38.000 0.043 0.000 1.289 82 I HN 0.392 nan 8.210 nan 0.000 0.441 83 S N 6.348 122.072 115.700 0.040 0.000 2.600 83 S HA 0.690 5.127 4.470 -0.055 0.000 0.300 83 S C -0.403 174.212 174.600 0.024 0.000 1.087 83 S CA -0.911 57.306 58.200 0.029 0.000 0.965 83 S CB 2.214 65.431 63.200 0.029 0.000 1.089 83 S HN 0.445 nan 8.310 nan 0.000 0.496 84 M N 1.848 121.452 119.600 0.007 0.000 2.471 84 M HA 0.475 4.921 4.480 -0.055 0.000 0.309 84 M C -1.080 175.210 176.300 -0.017 0.000 1.186 84 M CA -0.884 54.417 55.300 0.001 0.000 1.008 84 M CB 0.451 33.047 32.600 -0.007 0.000 1.551 84 M HN 0.207 nan 8.290 nan 0.000 0.477 85 L N 1.515 122.725 121.223 -0.022 0.000 2.289 85 L HA 0.254 4.561 4.340 -0.055 0.000 0.285 85 L C 1.001 177.832 176.870 -0.065 0.000 1.049 85 L CA 0.403 55.217 54.840 -0.044 0.000 0.804 85 L CB 0.973 43.012 42.059 -0.034 0.000 1.195 85 L HN 0.864 nan 8.230 nan 0.000 0.428 86 E N 2.585 122.729 120.200 -0.093 0.000 2.060 86 E HA -0.063 4.254 4.350 -0.055 0.000 0.189 86 E C -0.057 176.465 176.600 -0.130 0.000 0.974 86 E CA 0.845 57.184 56.400 -0.101 0.000 0.808 86 E CB 0.604 30.236 29.700 -0.114 0.000 0.768 86 E HN 0.439 nan 8.360 nan 0.000 0.453 87 K N -0.042 120.258 120.400 -0.168 0.000 2.557 87 K HA 0.373 4.660 4.320 -0.055 0.000 0.257 87 K C -1.854 174.575 176.600 -0.285 0.000 0.933 87 K CA -0.312 55.806 56.287 -0.283 0.000 0.820 87 K CB 1.304 33.561 32.500 -0.406 0.000 1.330 87 K HN 0.026 nan 8.250 nan 0.000 0.432 88 I N 4.357 124.736 120.570 -0.318 0.000 2.392 88 I HA 0.376 4.513 4.170 -0.055 0.000 0.295 88 I C -0.858 175.065 176.117 -0.323 0.000 0.985 88 I CA -0.840 60.358 61.300 -0.169 0.000 1.221 88 I CB 0.949 38.907 38.000 -0.070 0.000 1.366 88 I HN 0.551 nan 8.210 nan 0.000 0.467 89 Y N 6.314 126.706 120.300 0.153 0.000 2.326 89 Y HA 0.538 5.054 4.550 -0.056 0.000 0.329 89 Y C -0.093 176.033 175.900 0.377 0.000 0.973 89 Y CA -0.569 57.665 58.100 0.224 0.000 1.162 89 Y CB 1.315 39.899 38.460 0.207 0.000 1.147 89 Y HN 0.288 nan 8.280 nan 0.000 0.456 90 I N 2.465 123.276 120.570 0.402 0.000 2.460 90 I HA 0.208 4.345 4.170 -0.055 0.000 0.298 90 I C 0.039 176.236 176.117 0.133 0.000 0.989 90 I CA -1.040 60.406 61.300 0.243 0.000 1.173 90 I CB 1.397 39.485 38.000 0.146 0.000 1.338 90 I HN 0.653 nan 8.210 nan 0.000 0.456 91 H N 7.710 126.545 119.070 -0.393 0.000 3.125 91 H HA 0.006 4.529 4.556 -0.056 0.000 0.310 91 H C -1.473 173.747 175.328 -0.179 0.000 0.980 91 H CA -0.519 55.084 56.048 -0.742 0.000 1.422 91 H CB 0.913 30.199 29.762 -0.793 0.000 1.432 91 H HN 0.284 nan 8.280 nan 0.000 0.577 92 P HA -0.142 nan 4.420 nan 0.000 0.225 92 P C 0.349 177.741 177.300 0.154 0.000 1.148 92 P CA 1.319 64.448 63.100 0.048 0.000 0.779 92 P CB 0.369 32.076 31.700 0.012 0.000 0.780 93 R N -2.083 118.623 120.500 0.343 0.000 2.543 93 R HA 0.124 4.431 4.340 -0.055 0.000 0.323 93 R C 0.132 176.510 176.300 0.129 0.000 1.002 93 R CA -0.725 55.500 56.100 0.208 0.000 1.106 93 R CB -0.177 30.228 30.300 0.176 0.000 1.280 93 R HN 0.087 nan 8.270 nan 0.000 0.549 94 Y N 2.429 122.763 120.300 0.057 0.000 2.802 94 Y HA -0.094 4.423 4.550 -0.054 0.000 0.333 94 Y C -0.022 175.880 175.900 0.004 0.000 1.244 94 Y CA -0.296 57.811 58.100 0.010 0.000 1.558 94 Y CB 0.033 38.553 38.460 0.100 0.000 1.233 94 Y HN -0.081 nan 8.280 nan 0.000 0.547 95 N N 8.625 127.131 118.700 -0.324 0.000 2.949 95 N HA 0.044 4.751 4.740 -0.055 0.000 0.243 95 N C -0.319 174.803 175.510 -0.647 0.000 1.113 95 N CA -0.638 52.100 53.050 -0.520 0.000 0.980 95 N CB -0.204 38.102 38.487 -0.301 0.000 1.256 95 N HN 0.781 nan 8.380 nan 0.000 0.508 96 W N 3.445 124.214 121.300 -0.884 0.000 2.979 96 W HA 0.180 4.807 4.660 -0.055 0.000 0.425 96 W C 0.876 177.211 176.519 -0.307 0.000 0.884 96 W CA -0.587 56.398 57.345 -0.600 0.000 2.044 96 W CB -0.797 28.345 29.460 -0.530 0.000 0.872 96 W HN 0.526 nan 8.180 nan 0.000 0.759 97 E N 3.137 123.141 120.200 -0.326 0.000 2.239 97 E HA -0.368 3.949 4.350 -0.055 0.000 0.240 97 E C 1.117 177.537 176.600 -0.300 0.000 1.079 97 E CA 3.168 59.406 56.400 -0.270 0.000 0.991 97 E CB -0.199 29.350 29.700 -0.252 0.000 0.863 97 E HN 0.457 nan 8.360 nan 0.000 0.491 98 N N -1.184 117.328 118.700 -0.314 0.000 2.184 98 N HA 0.048 4.755 4.740 -0.055 0.000 0.234 98 N C 0.048 175.338 175.510 -0.366 0.000 1.282 98 N CA 0.118 52.914 53.050 -0.424 0.000 0.877 98 N CB 0.633 38.911 38.487 -0.348 0.000 1.184 98 N HN 0.225 nan 8.380 nan 0.000 0.510 99 L N 0.340 121.447 121.223 -0.194 0.000 4.291 99 L HA -0.194 4.112 4.340 -0.055 0.000 0.413 99 L C -0.536 176.417 176.870 0.138 0.000 1.162 99 L CA 0.274 55.147 54.840 0.054 0.000 0.961 99 L CB -2.301 39.783 42.059 0.042 0.000 2.095 99 L HN 0.360 nan 8.230 nan 0.000 0.838 100 D N 1.289 121.703 120.400 0.023 0.000 2.488 100 D HA 0.192 4.799 4.640 -0.055 0.000 0.238 100 D C 0.913 177.251 176.300 0.063 0.000 1.138 100 D CA 0.578 54.602 54.000 0.038 0.000 0.873 100 D CB 0.316 41.091 40.800 -0.041 0.000 1.183 100 D HN 0.284 nan 8.370 nan 0.000 0.458 101 R N 1.620 122.122 120.500 0.004 0.000 3.332 101 R HA -0.204 4.103 4.340 -0.055 0.000 0.263 101 R C -0.727 175.567 176.300 -0.010 0.000 1.053 101 R CA 0.428 56.435 56.100 -0.155 0.000 0.705 101 R CB -1.668 28.306 30.300 -0.543 0.000 1.166 101 R HN 0.411 nan 8.270 nan 0.000 0.427 102 D N 1.446 121.908 120.400 0.104 0.000 2.545 102 D HA 0.324 4.931 4.640 -0.055 0.000 0.227 102 D C -0.170 176.124 176.300 -0.011 0.000 1.150 102 D CA 0.193 54.244 54.000 0.086 0.000 1.046 102 D CB 0.105 41.060 40.800 0.258 0.000 1.098 102 D HN 0.405 nan 8.370 nan 0.000 0.502 103 I N 0.852 121.346 120.570 -0.126 0.000 2.827 103 I HA 0.664 4.801 4.170 -0.055 0.000 0.298 103 I C -1.845 174.258 176.117 -0.023 0.000 1.235 103 I CA -0.635 60.656 61.300 -0.016 0.000 1.021 103 I CB 1.811 39.849 38.000 0.063 0.000 1.259 103 I HN 0.242 nan 8.210 nan 0.000 0.427 104 A N 6.914 129.835 122.820 0.168 0.000 2.574 104 A HA 0.805 5.092 4.320 -0.055 0.000 0.297 104 A C -2.085 175.758 177.584 0.432 0.000 1.062 104 A CA -0.502 51.716 52.037 0.301 0.000 0.686 104 A CB 1.680 20.756 19.000 0.127 0.000 1.285 104 A HN 0.616 nan 8.150 nan 0.000 0.403 105 L N 1.345 122.899 121.223 0.550 0.000 2.334 105 L HA 0.709 5.016 4.340 -0.055 0.000 0.273 105 L C -0.349 176.822 176.870 0.501 0.000 1.013 105 L CA -0.347 54.785 54.840 0.487 0.000 0.816 105 L CB 1.977 44.276 42.059 0.400 0.000 1.278 105 L HN 0.742 nan 8.230 nan 0.000 0.431 106 M N 3.062 122.925 119.600 0.438 0.000 2.197 106 M HA 0.392 4.839 4.480 -0.055 0.000 0.301 106 M C -0.781 175.580 176.300 0.101 0.000 0.987 106 M CA -0.484 54.964 55.300 0.247 0.000 0.921 106 M CB 2.165 34.853 32.600 0.146 0.000 1.569 106 M HN 0.370 nan 8.290 nan 0.000 0.431 107 K N 3.965 124.269 120.400 -0.160 0.000 2.201 107 K HA 0.595 4.881 4.320 -0.055 0.000 0.278 107 K C -1.175 175.220 176.600 -0.341 0.000 1.027 107 K CA -0.433 55.451 56.287 -0.671 0.000 0.909 107 K CB 0.950 32.912 32.500 -0.896 0.000 1.062 107 K HN 0.703 nan 8.250 nan 0.000 0.465 108 L N 4.656 125.689 121.223 -0.317 0.000 2.375 108 L HA 0.211 4.518 4.340 -0.055 0.000 0.271 108 L C 1.521 178.303 176.870 -0.147 0.000 1.107 108 L CA -0.518 54.227 54.840 -0.159 0.000 0.806 108 L CB 0.970 42.974 42.059 -0.091 0.000 1.146 108 L HN 0.679 nan 8.230 nan 0.000 0.447 109 K N 1.553 121.899 120.400 -0.090 0.000 2.063 109 K HA -0.125 4.162 4.320 -0.055 0.000 0.208 109 K C 0.655 177.217 176.600 -0.063 0.000 1.048 109 K CA 1.745 57.989 56.287 -0.071 0.000 0.928 109 K CB -0.151 32.322 32.500 -0.045 0.000 0.713 109 K HN 0.645 nan 8.250 nan 0.000 0.442 110 K N 1.769 122.138 120.400 -0.053 0.000 2.375 110 K HA 0.384 4.671 4.320 -0.055 0.000 0.249 110 K C -2.918 173.656 176.600 -0.043 0.000 0.942 110 K CA -2.010 54.252 56.287 -0.042 0.000 0.806 110 K CB 0.850 33.334 32.500 -0.025 0.000 1.227 110 K HN -0.192 nan 8.250 nan 0.000 0.430 111 P HA 0.265 nan 4.420 nan 0.000 0.271 111 P C -0.464 176.818 177.300 -0.029 0.000 1.218 111 P CA -0.553 62.518 63.100 -0.048 0.000 0.780 111 P CB 1.184 32.839 31.700 -0.075 0.000 0.901 112 V N 1.976 121.893 119.914 0.005 0.000 2.539 112 V HA 0.613 4.700 4.120 -0.055 0.000 0.292 112 V C -0.169 175.933 176.094 0.013 0.000 1.045 112 V CA -0.816 61.514 62.300 0.051 0.000 0.945 112 V CB 1.034 32.935 31.823 0.131 0.000 0.993 112 V HN 0.722 nan 8.190 nan 0.000 0.464 113 A N 6.567 129.408 122.820 0.035 0.000 2.362 113 A HA 0.608 4.894 4.320 -0.055 0.000 0.276 113 A C -0.348 177.355 177.584 0.198 0.000 1.153 113 A CA -0.310 51.734 52.037 0.012 0.000 0.813 113 A CB -0.162 18.853 19.000 0.024 0.000 1.081 113 A HN 0.662 nan 8.150 nan 0.000 0.507 114 F N 1.710 121.684 119.950 0.040 0.000 2.444 114 F HA 0.501 4.994 4.527 -0.058 0.000 0.331 114 F C 1.314 177.153 175.800 0.064 0.000 1.167 114 F CA -0.008 58.028 58.000 0.059 0.000 1.262 114 F CB 0.844 39.877 39.000 0.055 0.000 1.196 114 F HN 0.787 nan 8.300 nan 0.000 0.583 115 S N -0.335 115.522 115.700 0.261 0.000 2.724 115 S HA 0.310 4.747 4.470 -0.055 0.000 0.278 115 S C 0.083 174.649 174.600 -0.056 0.000 1.190 115 S CA -0.730 57.530 58.200 0.101 0.000 0.860 115 S CB 1.164 64.436 63.200 0.121 0.000 1.206 115 S HN 0.337 nan 8.310 nan 0.000 0.507 116 D N -0.037 120.177 120.400 -0.310 0.000 2.218 116 D HA 0.040 4.647 4.640 -0.055 0.000 0.204 116 D C 0.711 176.614 176.300 -0.662 0.000 0.976 116 D CA 1.551 55.194 54.000 -0.595 0.000 0.853 116 D CB -0.262 39.962 40.800 -0.961 0.000 0.939 116 D HN 0.600 nan 8.370 nan 0.000 0.481 117 Y N -0.733 119.543 120.300 -0.039 0.000 2.467 117 Y HA 0.374 4.910 4.550 -0.023 0.000 0.250 117 Y C 0.611 176.479 175.900 -0.053 0.000 1.155 117 Y CA -0.235 57.822 58.100 -0.071 0.000 1.249 117 Y CB 0.781 39.209 38.460 -0.053 0.000 1.146 117 Y HN -0.200 nan 8.280 nan 0.000 0.524 118 I N 0.338 120.962 120.570 0.090 0.000 2.468 118 I HA 0.368 4.505 4.170 -0.055 0.000 0.285 118 I C -1.293 174.848 176.117 0.040 0.000 1.039 118 I CA -0.534 60.823 61.300 0.095 0.000 1.074 118 I CB 1.733 39.838 38.000 0.175 0.000 1.228 118 I HN 0.044 nan 8.210 nan 0.000 0.436 119 H N 6.933 125.888 119.070 -0.192 0.000 3.112 119 H HA 0.393 4.915 4.556 -0.057 0.000 0.347 119 H C -2.951 172.284 175.328 -0.154 0.000 1.188 119 H CA -0.890 54.928 56.048 -0.383 0.000 1.240 119 H CB 3.149 32.789 29.762 -0.203 0.000 1.920 119 H HN 0.212 nan 8.280 nan 0.000 0.535 120 P HA 0.137 nan 4.420 nan 0.000 0.278 120 P C -0.639 176.714 177.300 0.090 0.000 1.238 120 P CA -0.352 62.679 63.100 -0.115 0.000 0.794 120 P CB 1.848 33.404 31.700 -0.241 0.000 0.955 121 V N 3.034 122.925 119.914 -0.038 0.000 2.863 121 V HA 0.241 4.328 4.120 -0.055 0.000 0.307 121 V C -0.015 175.890 176.094 -0.315 0.000 1.061 121 V CA -0.368 61.620 62.300 -0.521 0.000 1.024 121 V CB 1.097 32.257 31.823 -1.104 0.000 1.049 121 V HN 0.694 nan 8.190 nan 0.000 0.471 122 C N 5.171 124.225 119.300 -0.409 0.000 2.443 122 C HA 0.517 4.943 4.460 -0.055 0.000 0.369 122 C C 0.143 175.075 174.990 -0.096 0.000 1.241 122 C CA -0.825 58.005 59.018 -0.314 0.000 2.413 122 C CB 0.028 27.327 27.740 -0.735 0.000 2.451 122 C HN 0.726 nan 8.230 nan 0.000 0.595 123 L N 3.664 124.931 121.223 0.073 0.000 2.325 123 L HA 0.457 4.764 4.340 -0.055 0.000 0.278 123 L C -2.008 175.082 176.870 0.366 0.000 1.023 123 L CA -1.486 53.477 54.840 0.204 0.000 0.811 123 L CB 1.476 43.622 42.059 0.145 0.000 1.249 123 L HN 0.451 nan 8.230 nan 0.000 0.431 124 P HA 0.109 nan 4.420 nan 0.000 0.275 124 P C -1.466 175.953 177.300 0.200 0.000 1.227 124 P CA -0.401 62.810 63.100 0.185 0.000 0.781 124 P CB 0.843 32.583 31.700 0.068 0.000 0.906 125 D N 0.757 121.166 120.400 0.016 0.000 2.388 125 D HA 0.176 4.783 4.640 -0.055 0.000 0.254 125 D C 1.345 177.435 176.300 -0.350 0.000 1.111 125 D CA -0.835 53.185 54.000 0.034 0.000 0.993 125 D CB 0.740 41.551 40.800 0.019 0.000 1.118 125 D HN 0.243 nan 8.370 nan 0.000 0.502 126 R N -0.529 119.739 120.500 -0.387 0.000 2.139 126 R HA -0.211 4.096 4.340 -0.055 0.000 0.243 126 R C 1.034 177.001 176.300 -0.556 0.000 1.145 126 R CA 1.601 57.181 56.100 -0.866 0.000 0.976 126 R CB 0.027 30.201 30.300 -0.212 0.000 0.866 126 R HN 0.491 nan 8.270 nan 0.000 0.449 127 E N -0.474 119.531 120.200 -0.324 0.000 2.170 127 E HA 0.009 4.325 4.350 -0.055 0.000 0.191 127 E C 0.197 176.622 176.600 -0.291 0.000 0.981 127 E CA 0.776 57.026 56.400 -0.250 0.000 0.830 127 E CB 0.083 29.688 29.700 -0.159 0.000 0.775 127 E HN 0.104 nan 8.360 nan 0.000 0.470 128 T N 1.682 116.023 114.554 -0.355 0.000 2.793 128 T HA 0.163 4.480 4.350 -0.055 0.000 0.289 128 T C 0.888 175.354 174.700 -0.391 0.000 0.956 128 T CA 0.482 62.328 62.100 -0.422 0.000 1.177 128 T CB 0.110 68.566 68.868 -0.686 0.000 0.897 128 T HN 0.205 nan 8.240 nan 0.000 0.533 129 L N 1.519 122.615 121.223 -0.211 0.000 2.208 129 L HA -0.140 4.167 4.340 -0.055 0.000 0.478 129 L C 0.555 177.245 176.870 -0.300 0.000 0.724 129 L CA 0.427 55.185 54.840 -0.137 0.000 2.975 129 L CB -1.037 40.968 42.059 -0.091 0.000 0.837 129 L HN 0.516 nan 8.230 nan 0.000 0.703 130 L N 2.860 123.863 121.223 -0.367 0.000 2.399 130 L HA 0.211 4.518 4.340 -0.055 0.000 0.257 130 L C 0.264 176.868 176.870 -0.443 0.000 1.236 130 L CA 0.556 55.130 54.840 -0.443 0.000 1.144 130 L CB 0.130 41.901 42.059 -0.481 0.000 1.379 130 L HN 0.201 nan 8.230 nan 0.000 0.414 131 Q N 1.493 120.958 119.800 -0.559 0.000 2.375 131 Q HA 0.571 4.878 4.340 -0.055 0.000 0.271 131 Q C -0.234 175.570 176.000 -0.325 0.000 1.074 131 Q CA -0.870 54.602 55.803 -0.552 0.000 0.808 131 Q CB 2.785 30.935 28.738 -0.979 0.000 1.327 131 Q HN 0.538 nan 8.270 nan 0.000 0.441 132 A N 0.869 123.571 122.820 -0.196 0.000 2.565 132 A HA 0.384 4.671 4.320 -0.055 0.000 0.237 132 A C 1.237 178.825 177.584 0.006 0.000 1.053 132 A CA 1.274 53.254 52.037 -0.095 0.000 0.755 132 A CB -0.607 18.343 19.000 -0.084 0.000 0.980 132 A HN 1.075 nan 8.150 nan 0.000 0.506 133 G N 0.741 109.568 108.800 0.046 0.000 2.299 133 G HA2 -0.243 3.684 3.960 -0.055 0.000 0.237 133 G HA3 -0.243 3.684 3.960 -0.055 0.000 0.237 133 G C 0.150 175.168 174.900 0.197 0.000 1.027 133 G CA 0.369 45.536 45.100 0.112 0.000 0.619 133 G HN 0.833 nan 8.290 nan 0.000 0.513 134 Y N 2.301 122.567 120.300 -0.056 0.000 2.526 134 Y HA 0.492 5.008 4.550 -0.056 0.000 0.330 134 Y C 1.235 177.120 175.900 -0.025 0.000 1.156 134 Y CA -0.195 57.874 58.100 -0.051 0.000 1.419 134 Y CB 0.558 38.972 38.460 -0.077 0.000 1.250 134 Y HN 0.158 nan 8.280 nan 0.000 0.540 135 K N 1.927 122.364 120.400 0.061 0.000 2.130 135 K HA 0.619 4.905 4.320 -0.055 0.000 0.268 135 K C 0.389 176.979 176.600 -0.017 0.000 0.983 135 K CA -0.500 55.805 56.287 0.030 0.000 0.893 135 K CB 1.328 33.820 32.500 -0.014 0.000 1.066 135 K HN 0.859 nan 8.250 nan 0.000 0.450 136 G N 1.093 109.801 108.800 -0.154 0.000 2.932 136 G HA2 0.515 4.442 3.960 -0.055 0.000 0.283 136 G HA3 0.515 4.442 3.960 -0.055 0.000 0.283 136 G C -1.300 173.205 174.900 -0.658 0.000 1.336 136 G CA -0.620 44.059 45.100 -0.703 0.000 1.056 136 G HN 0.505 nan 8.290 nan 0.000 0.522 137 R N -0.935 119.161 120.500 -0.674 0.000 2.513 137 R HA 0.577 4.884 4.340 -0.055 0.000 0.301 137 R C -1.288 174.838 176.300 -0.290 0.000 0.968 137 R CA -0.588 55.330 56.100 -0.303 0.000 0.872 137 R CB 1.935 32.198 30.300 -0.061 0.000 1.177 137 R HN 0.606 nan 8.270 nan 0.000 0.444 138 V N 2.071 121.910 119.914 -0.126 0.000 2.823 138 V HA 0.784 4.870 4.120 -0.055 0.000 0.312 138 V C -0.963 175.131 176.094 0.000 0.000 1.072 138 V CA -0.219 62.083 62.300 0.005 0.000 0.937 138 V CB 2.204 34.137 31.823 0.183 0.000 1.013 138 V HN 0.952 nan 8.190 nan 0.000 0.430 139 T N 1.708 116.259 114.554 -0.006 0.000 2.893 139 T HA 0.992 5.309 4.350 -0.055 0.000 0.291 139 T C -0.019 174.588 174.700 -0.154 0.000 1.028 139 T CA -0.242 61.790 62.100 -0.113 0.000 0.995 139 T CB 1.461 70.225 68.868 -0.174 0.000 1.051 139 T HN 1.937 nan 8.240 nan 0.000 0.470 140 G N -0.123 108.503 108.800 -0.290 0.000 2.368 140 G HA2 0.429 4.356 3.960 -0.055 0.000 0.293 140 G HA3 0.429 4.356 3.960 -0.055 0.000 0.293 140 G C -1.266 173.434 174.900 -0.332 0.000 1.467 140 G CA -0.858 44.076 45.100 -0.277 0.000 0.804 140 G HN 0.661 nan 8.290 nan 0.000 0.535 141 W N 1.166 122.490 121.300 0.041 0.000 3.102 141 W HA 0.380 5.009 4.660 -0.052 0.000 0.401 141 W C 1.007 177.549 176.519 0.038 0.000 1.070 141 W CA -0.123 57.237 57.345 0.025 0.000 1.921 141 W CB 0.826 30.299 29.460 0.023 0.000 1.118 141 W HN 0.785 nan 8.180 nan 0.000 0.647 142 G N 1.272 110.196 108.800 0.207 0.000 2.553 142 G HA2 0.049 3.976 3.960 -0.055 0.000 0.278 142 G HA3 0.049 3.976 3.960 -0.055 0.000 0.278 142 G C 0.212 175.184 174.900 0.119 0.000 1.349 142 G CA -0.540 44.657 45.100 0.161 0.000 1.037 142 G HN -0.118 nan 8.290 nan 0.000 0.508 143 N N -0.500 118.259 118.700 0.099 0.000 2.395 143 N HA 0.004 4.711 4.740 -0.055 0.000 0.246 143 N C 1.331 176.882 175.510 0.067 0.000 1.246 143 N CA -0.098 52.998 53.050 0.078 0.000 0.879 143 N CB 1.086 39.614 38.487 0.068 0.000 1.098 143 N HN 0.310 nan 8.380 nan 0.000 0.444 144 L N 0.366 121.623 121.223 0.057 0.000 2.492 144 L HA 0.038 4.345 4.340 -0.055 0.000 0.223 144 L C 0.581 177.477 176.870 0.043 0.000 1.132 144 L CA 0.720 55.588 54.840 0.047 0.000 0.850 144 L CB -0.306 41.778 42.059 0.041 0.000 0.966 144 L HN 0.594 nan 8.230 nan 0.000 0.454 145 K N -1.428 118.999 120.400 0.044 0.000 2.607 145 K HA 0.321 4.607 4.320 -0.055 0.000 0.287 145 K C -0.973 175.652 176.600 0.041 0.000 0.996 145 K CA -0.859 55.452 56.287 0.040 0.000 0.876 145 K CB 1.722 34.242 32.500 0.033 0.000 1.496 145 K HN -0.244 nan 8.250 nan 0.000 0.415 151 Q N 1.049 120.879 119.800 0.050 0.000 2.306 151 Q HA 0.831 5.138 4.340 -0.055 0.000 0.265 151 Q C -2.738 173.302 176.000 0.067 0.000 1.022 151 Q CA -1.622 54.221 55.803 0.067 0.000 0.853 151 Q CB 1.465 30.244 28.738 0.068 0.000 1.327 151 Q HN 0.628 nan 8.270 nan 0.000 0.449 152 P HA 0.264 nan 4.420 nan 0.000 0.279 152 P C 0.351 177.700 177.300 0.081 0.000 1.252 152 P CA -0.129 63.016 63.100 0.076 0.000 0.811 152 P CB 1.867 33.614 31.700 0.079 0.000 1.035 153 S N 0.833 116.561 115.700 0.046 0.000 2.414 153 S HA 0.049 4.486 4.470 -0.055 0.000 0.227 153 S C 0.858 175.470 174.600 0.020 0.000 1.022 153 S CA 0.849 59.066 58.200 0.028 0.000 0.958 153 S CB -0.477 62.730 63.200 0.013 0.000 0.797 153 S HN 0.462 nan 8.310 nan 0.000 0.493 154 V N -1.184 118.727 119.914 -0.005 0.000 3.160 154 V HA 0.659 4.746 4.120 -0.055 0.000 0.310 154 V C -0.387 175.657 176.094 -0.082 0.000 1.181 154 V CA -1.541 60.689 62.300 -0.116 0.000 1.047 154 V CB 1.061 32.578 31.823 -0.509 0.000 1.068 154 V HN 0.169 nan 8.190 nan 0.000 0.441 155 L N 2.722 123.821 121.223 -0.208 0.000 2.653 155 L HA 0.182 4.489 4.340 -0.055 0.000 0.288 155 L C 0.306 176.978 176.870 -0.331 0.000 1.243 155 L CA 1.309 55.809 54.840 -0.566 0.000 0.906 155 L CB -0.231 41.498 42.059 -0.549 0.000 1.154 155 L HN 0.841 nan 8.230 nan 0.000 0.498 156 Q N 3.914 123.525 119.800 -0.314 0.000 2.226 156 Q HA 0.654 4.961 4.340 -0.055 0.000 0.256 156 Q C -1.015 174.894 176.000 -0.152 0.000 0.962 156 Q CA -0.708 54.998 55.803 -0.161 0.000 0.887 156 Q CB 2.225 30.910 28.738 -0.087 0.000 1.282 156 Q HN 0.520 nan 8.270 nan 0.000 0.449 157 V N 0.559 120.421 119.914 -0.087 0.000 2.876 157 V HA 0.697 4.784 4.120 -0.055 0.000 0.312 157 V C -0.731 175.351 176.094 -0.020 0.000 1.085 157 V CA -0.841 61.417 62.300 -0.069 0.000 0.945 157 V CB 2.298 34.077 31.823 -0.072 0.000 1.017 157 V HN 0.517 nan 8.190 nan 0.000 0.428 158 V N 3.115 123.027 119.914 -0.004 0.000 2.891 158 V HA 0.593 4.680 4.120 -0.055 0.000 0.304 158 V C -1.496 174.612 176.094 0.024 0.000 1.171 158 V CA -0.504 61.818 62.300 0.036 0.000 0.943 158 V CB 2.597 34.462 31.823 0.070 0.000 1.037 158 V HN 0.961 nan 8.190 nan 0.000 0.427 159 N N 6.149 124.880 118.700 0.051 0.000 2.421 159 N HA 0.715 5.422 4.740 -0.055 0.000 0.285 159 N C -1.195 174.338 175.510 0.039 0.000 1.027 159 N CA -0.198 52.862 53.050 0.018 0.000 0.918 159 N CB 2.004 40.516 38.487 0.042 0.000 1.152 159 N HN 0.595 nan 8.380 nan 0.000 0.485 160 L N 2.574 123.772 121.223 -0.041 0.000 2.408 160 L HA 0.535 4.842 4.340 -0.055 0.000 0.268 160 L C -2.419 174.402 176.870 -0.082 0.000 0.986 160 L CA -1.916 52.857 54.840 -0.112 0.000 0.820 160 L CB 3.104 45.186 42.059 0.038 0.000 1.303 160 L HN 0.255 nan 8.230 nan 0.000 0.411 161 P HA 0.256 nan 4.420 nan 0.000 0.285 161 P C -0.369 176.919 177.300 -0.021 0.000 1.259 161 P CA -0.257 62.783 63.100 -0.100 0.000 0.794 161 P CB 1.185 32.774 31.700 -0.185 0.000 0.940 162 I N 2.229 122.823 120.570 0.039 0.000 2.754 162 I HA 0.047 4.183 4.170 -0.055 0.000 0.285 162 I C 0.690 176.751 176.117 -0.093 0.000 1.166 162 I CA 0.067 61.348 61.300 -0.032 0.000 1.417 162 I CB 0.491 38.422 38.000 -0.114 0.000 1.382 162 I HN 0.075 nan 8.210 nan 0.000 0.588 163 V N 5.059 124.876 119.914 -0.163 0.000 2.667 163 V HA 0.209 4.295 4.120 -0.055 0.000 0.308 163 V C -0.224 175.746 176.094 -0.207 0.000 1.048 163 V CA -0.884 61.270 62.300 -0.242 0.000 0.928 163 V CB 1.852 33.366 31.823 -0.515 0.000 1.004 163 V HN 0.645 nan 8.190 nan 0.000 0.444 164 E N 1.798 121.898 120.200 -0.167 0.000 2.413 164 E HA 0.096 4.413 4.350 -0.055 0.000 0.263 164 E C 0.964 177.497 176.600 -0.112 0.000 1.015 164 E CA -0.054 56.276 56.400 -0.116 0.000 0.916 164 E CB 0.377 30.029 29.700 -0.078 0.000 0.947 164 E HN 0.536 nan 8.360 nan 0.000 0.440 165 R N 4.727 125.189 120.500 -0.063 0.000 2.113 165 R HA -0.151 4.156 4.340 -0.055 0.000 0.244 165 R C -0.956 175.343 176.300 -0.001 0.000 1.142 165 R CA 1.979 58.068 56.100 -0.018 0.000 0.953 165 R CB -1.294 29.014 30.300 0.012 0.000 0.860 165 R HN 0.488 nan 8.270 nan 0.000 0.438 166 P HA -0.102 nan 4.420 nan 0.000 0.217 166 P C 1.158 178.466 177.300 0.012 0.000 1.150 166 P CA 1.110 64.217 63.100 0.013 0.000 0.832 166 P CB 0.021 31.725 31.700 0.006 0.000 0.787 167 V N -0.637 119.257 119.914 -0.034 0.000 2.358 167 V HA -0.268 3.819 4.120 -0.055 0.000 0.246 167 V C 2.540 178.599 176.094 -0.058 0.000 1.047 167 V CA 1.899 64.167 62.300 -0.053 0.000 1.035 167 V CB -1.562 30.180 31.823 -0.136 0.000 0.658 167 V HN 0.201 nan 8.190 nan 0.000 0.452 168 c N 0.172 118.700 118.600 -0.120 0.000 2.393 168 c HA -0.210 4.327 4.570 -0.055 0.000 0.276 168 c C 2.784 177.032 174.090 0.264 0.000 1.215 168 c CA 1.264 57.596 56.329 0.007 0.000 1.743 168 c CB -1.073 41.399 42.510 -0.064 0.000 2.044 168 c HN 0.543 nan 8.230 nan 0.000 0.464 169 K N 0.463 120.975 120.400 0.186 0.000 2.057 169 K HA -0.138 4.149 4.320 -0.055 0.000 0.207 169 K C 1.373 178.065 176.600 0.154 0.000 1.049 169 K CA 1.539 57.934 56.287 0.180 0.000 0.931 169 K CB -0.361 32.210 32.500 0.118 0.000 0.714 169 K HN 0.449 nan 8.250 nan 0.000 0.440 170 D N 0.319 120.794 120.400 0.126 0.000 2.348 170 D HA -0.073 4.534 4.640 -0.055 0.000 0.216 170 D C 1.681 178.072 176.300 0.152 0.000 0.970 170 D CA 0.817 54.886 54.000 0.114 0.000 0.889 170 D CB 0.057 40.910 40.800 0.089 0.000 0.912 170 D HN 0.178 nan 8.370 nan 0.000 0.524 171 S N -1.624 114.208 115.700 0.221 0.000 2.558 171 S HA 0.055 4.492 4.470 -0.055 0.000 0.217 171 S C 0.886 175.624 174.600 0.230 0.000 0.975 171 S CA -0.067 58.295 58.200 0.270 0.000 0.912 171 S CB 0.401 63.879 63.200 0.464 0.000 0.776 171 S HN 0.064 nan 8.310 nan 0.000 0.526 172 T N -0.042 114.632 114.554 0.200 0.000 2.868 172 T HA 0.482 4.798 4.350 -0.055 0.000 0.306 172 T C 0.018 174.770 174.700 0.087 0.000 1.224 172 T CA -0.828 61.368 62.100 0.161 0.000 1.012 172 T CB 1.612 70.607 68.868 0.212 0.000 1.221 172 T HN 0.139 nan 8.240 nan 0.000 0.499 173 R N 1.319 121.843 120.500 0.039 0.000 2.280 173 R HA 0.266 4.572 4.340 -0.055 0.000 0.195 173 R C 0.691 176.958 176.300 -0.056 0.000 0.935 173 R CA 0.008 56.104 56.100 -0.006 0.000 1.033 173 R CB 0.103 30.392 30.300 -0.018 0.000 0.964 173 R HN 0.480 nan 8.270 nan 0.000 0.489 174 I N 2.089 122.597 120.570 -0.103 0.000 2.692 174 I HA -0.018 4.119 4.170 -0.055 0.000 0.284 174 I C 0.834 176.873 176.117 -0.129 0.000 1.159 174 I CA 0.047 61.211 61.300 -0.227 0.000 1.423 174 I CB 0.288 37.961 38.000 -0.545 0.000 1.380 174 I HN 0.038 nan 8.210 nan 0.000 0.580 175 R N 5.675 126.089 120.500 -0.144 0.000 2.288 175 R HA 0.240 4.547 4.340 -0.055 0.000 0.330 175 R C -0.606 175.675 176.300 -0.031 0.000 1.069 175 R CA -0.582 55.476 56.100 -0.070 0.000 0.941 175 R CB 0.262 30.515 30.300 -0.079 0.000 0.998 175 R HN 0.337 nan 8.270 nan 0.000 0.452 176 I N 3.639 124.243 120.570 0.058 0.000 2.662 176 I HA 0.159 4.295 4.170 -0.055 0.000 0.291 176 I C 1.095 177.285 176.117 0.123 0.000 1.046 176 I CA -0.100 61.293 61.300 0.156 0.000 1.361 176 I CB 1.278 39.434 38.000 0.260 0.000 1.429 176 I HN 0.743 nan 8.210 nan 0.000 0.558 177 T N -0.336 114.307 114.554 0.148 0.000 2.910 177 T HA 0.391 4.708 4.350 -0.055 0.000 0.287 177 T C 0.431 175.206 174.700 0.125 0.000 1.050 177 T CA -0.642 61.518 62.100 0.100 0.000 1.011 177 T CB 1.518 70.422 68.868 0.061 0.000 1.195 177 T HN 0.411 nan 8.240 nan 0.000 0.540 178 D N 0.438 120.882 120.400 0.074 0.000 2.371 178 D HA 0.007 4.614 4.640 -0.055 0.000 0.221 178 D C 0.899 177.231 176.300 0.053 0.000 0.986 178 D CA 0.507 54.543 54.000 0.061 0.000 0.899 178 D CB -0.113 40.689 40.800 0.003 0.000 0.902 178 D HN 0.457 nan 8.370 nan 0.000 0.530 179 N N 0.100 118.846 118.700 0.077 0.000 2.313 179 N HA 0.097 4.803 4.740 -0.055 0.000 0.207 179 N C 0.118 175.769 175.510 0.236 0.000 1.141 179 N CA 0.215 53.323 53.050 0.098 0.000 0.830 179 N CB 0.512 39.017 38.487 0.030 0.000 1.008 179 N HN 0.286 nan 8.380 nan 0.000 0.481 180 M N 0.018 119.791 119.600 0.288 0.000 2.593 180 M HA 0.504 4.951 4.480 -0.055 0.000 0.290 180 M C -1.135 175.361 176.300 0.328 0.000 1.244 180 M CA -1.107 54.364 55.300 0.285 0.000 0.857 180 M CB 2.457 35.264 32.600 0.345 0.000 1.738 180 M HN -0.068 nan 8.290 nan 0.000 0.461 181 F N -0.174 119.810 119.950 0.055 0.000 2.613 181 F HA 0.915 5.408 4.527 -0.056 0.000 0.314 181 F C -0.878 174.708 175.800 -0.356 0.000 1.075 181 F CA -1.378 56.543 58.000 -0.132 0.000 0.945 181 F CB 0.903 39.773 39.000 -0.218 0.000 1.310 181 F HN 0.889 nan 8.300 nan 0.000 0.467 182 c N 1.795 120.142 118.600 -0.422 0.000 2.595 182 c HA 1.029 5.566 4.570 -0.055 0.000 0.338 182 c C -0.471 173.443 174.090 -0.294 0.000 1.219 182 c CA -0.083 55.773 56.329 -0.788 0.000 1.811 182 c CB 0.766 42.315 42.510 -1.602 0.000 2.313 182 c HN 1.567 nan 8.230 nan 0.000 0.499 183 A N 1.284 124.022 122.820 -0.137 0.000 2.517 183 A HA 0.695 4.981 4.320 -0.055 0.000 0.297 183 A C -1.474 176.212 177.584 0.170 0.000 1.050 183 A CA -0.435 51.615 52.037 0.022 0.000 0.694 183 A CB 0.529 19.552 19.000 0.038 0.000 1.277 183 A HN 0.890 nan 8.150 nan 0.000 0.400 184 Y N 1.361 121.774 120.300 0.188 0.000 2.397 184 Y HA 0.198 4.714 4.550 -0.056 0.000 0.335 184 Y C 1.543 177.552 175.900 0.182 0.000 1.213 184 Y CA 0.433 58.631 58.100 0.163 0.000 1.391 184 Y CB 0.939 39.451 38.460 0.088 0.000 1.293 184 Y HN 0.758 nan 8.280 nan 0.000 0.557 185 K N 1.932 122.556 120.400 0.373 0.000 2.432 185 K HA -0.048 4.238 4.320 -0.055 0.000 0.196 185 K C 0.114 176.811 176.600 0.160 0.000 1.038 185 K CA 0.212 56.663 56.287 0.273 0.000 0.986 185 K CB -0.086 32.566 32.500 0.253 0.000 0.782 185 K HN 0.586 nan 8.250 nan 0.000 0.485 186 K N 1.428 121.631 120.400 -0.330 0.000 2.406 186 K HA -0.294 3.993 4.320 -0.055 0.000 0.443 186 K C -0.149 176.214 176.600 -0.394 0.000 2.139 186 K CA 1.221 57.200 56.287 -0.514 0.000 1.603 186 K CB -0.433 31.453 32.500 -1.023 0.000 0.989 186 K HN 0.348 nan 8.250 nan 0.000 0.477 187 R N -0.325 120.084 120.500 -0.151 0.000 3.015 187 R HA 0.790 5.097 4.340 -0.055 0.000 0.258 187 R C -0.308 176.133 176.300 0.235 0.000 1.172 187 R CA -0.747 55.434 56.100 0.136 0.000 1.003 187 R CB 1.212 31.549 30.300 0.062 0.000 1.326 187 R HN 1.337 nan 8.270 nan 0.000 0.449 188 G N 0.077 108.990 108.800 0.189 0.000 2.335 188 G HA2 0.300 4.227 3.960 -0.055 0.000 0.592 188 G HA3 0.300 4.227 3.960 -0.055 0.000 0.592 188 G C -2.069 172.921 174.900 0.150 0.000 1.442 188 G CA -0.085 45.111 45.100 0.160 0.000 0.976 188 G HN 0.793 nan 8.290 nan 0.000 0.652 189 D N -1.024 119.451 120.400 0.126 0.000 2.755 189 D HA 0.728 5.335 4.640 -0.055 0.000 0.277 189 D C 0.337 176.713 176.300 0.125 0.000 1.261 189 D CA 0.666 54.743 54.000 0.129 0.000 0.759 189 D CB 1.377 42.231 40.800 0.089 0.000 1.279 189 D HN 1.305 nan 8.370 nan 0.000 0.420 190 A N 0.017 122.920 122.820 0.139 0.000 2.280 190 A HA 0.729 5.016 4.320 -0.055 0.000 0.268 190 A C 0.060 177.693 177.584 0.082 0.000 1.111 190 A CA -0.049 52.058 52.037 0.117 0.000 0.814 190 A CB 0.581 19.656 19.000 0.124 0.000 1.093 190 A HN 0.708 nan 8.150 nan 0.000 0.498 191 c N -1.439 117.213 118.600 0.086 0.000 3.284 191 c HA 0.428 4.965 4.570 -0.055 0.000 0.348 191 c C -0.355 173.794 174.090 0.098 0.000 1.448 191 c CA -0.607 55.771 56.329 0.081 0.000 1.223 191 c CB 0.606 43.160 42.510 0.073 0.000 1.588 191 c HN 0.977 nan 8.230 nan 0.000 0.451 192 E N 0.341 120.597 120.200 0.093 0.000 2.966 192 E HA 0.241 4.558 4.350 -0.055 0.000 0.254 192 E C 1.108 177.779 176.600 0.118 0.000 0.923 192 E CA 1.809 58.271 56.400 0.103 0.000 0.960 192 E CB -0.037 29.713 29.700 0.083 0.000 0.901 192 E HN 1.331 nan 8.360 nan 0.000 0.525 193 G N 4.338 113.221 108.800 0.139 0.000 2.213 193 G HA2 -0.251 3.676 3.960 -0.055 0.000 0.236 193 G HA3 -0.251 3.676 3.960 -0.055 0.000 0.236 193 G C 0.650 175.655 174.900 0.175 0.000 0.991 193 G CA 0.240 45.431 45.100 0.152 0.000 0.629 193 G HN 0.613 nan 8.290 nan 0.000 0.517 194 D N 1.005 121.500 120.400 0.159 0.000 2.323 194 D HA 0.172 4.779 4.640 -0.055 0.000 0.209 194 D C 1.474 177.872 176.300 0.163 0.000 0.973 194 D CA 0.813 54.904 54.000 0.153 0.000 0.874 194 D CB -0.060 40.817 40.800 0.128 0.000 0.930 194 D HN 0.360 nan 8.370 nan 0.000 0.521 195 S N -0.364 115.444 115.700 0.180 0.000 2.817 195 S HA 0.156 4.593 4.470 -0.055 0.000 0.333 195 S C 1.590 176.249 174.600 0.099 0.000 1.227 195 S CA 1.020 59.336 58.200 0.193 0.000 1.027 195 S CB 0.412 63.761 63.200 0.247 0.000 0.732 195 S HN 0.521 nan 8.310 nan 0.000 0.499 196 G N 2.393 111.245 108.800 0.087 0.000 2.253 196 G HA2 -0.213 3.714 3.960 -0.055 0.000 0.251 196 G HA3 -0.213 3.714 3.960 -0.055 0.000 0.251 196 G C 0.460 175.448 174.900 0.148 0.000 0.998 196 G CA 0.157 45.303 45.100 0.076 0.000 0.621 196 G HN 1.177 nan 8.290 nan 0.000 0.524 197 G N 0.747 109.649 108.800 0.171 0.000 2.634 197 G HA2 0.588 4.515 3.960 -0.055 0.000 0.255 197 G HA3 0.588 4.515 3.960 -0.055 0.000 0.255 197 G C -2.188 172.847 174.900 0.224 0.000 1.205 197 G CA -0.208 45.003 45.100 0.184 0.000 0.884 197 G HN 0.380 nan 8.290 nan 0.000 0.549 198 P HA 0.320 nan 4.420 nan 0.000 0.296 198 P C -1.409 176.050 177.300 0.265 0.000 1.301 198 P CA -0.705 62.541 63.100 0.243 0.000 0.862 198 P CB 1.590 33.418 31.700 0.213 0.000 1.046 199 F N 4.851 124.878 119.950 0.129 0.000 2.361 199 F HA 0.395 4.890 4.527 -0.055 0.000 0.364 199 F C -0.431 175.426 175.800 0.095 0.000 1.120 199 F CA -0.568 57.458 58.000 0.042 0.000 1.102 199 F CB 0.541 39.456 39.000 -0.141 0.000 1.183 199 F HN 0.156 nan 8.300 nan 0.000 0.476 200 V N 4.474 124.342 119.914 -0.077 0.000 2.919 200 V HA 0.708 4.795 4.120 -0.055 0.000 0.316 200 V C -0.615 175.529 176.094 0.084 0.000 1.077 200 V CA -0.983 61.376 62.300 0.099 0.000 0.977 200 V CB 2.054 33.990 31.823 0.188 0.000 1.039 200 V HN 0.809 nan 8.190 nan 0.000 0.441 201 M N 2.427 122.146 119.600 0.199 0.000 2.518 201 M HA 0.528 4.975 4.480 -0.055 0.000 0.300 201 M C -0.859 175.384 176.300 -0.095 0.000 1.175 201 M CA -0.560 54.778 55.300 0.064 0.000 0.890 201 M CB 2.728 35.352 32.600 0.040 0.000 1.710 201 M HN 0.791 nan 8.290 nan 0.000 0.453 202 K N 1.404 121.498 120.400 -0.510 0.000 2.264 202 K HA 0.348 4.635 4.320 -0.055 0.000 0.277 202 K C 0.272 176.637 176.600 -0.392 0.000 1.067 202 K CA -0.138 55.623 56.287 -0.876 0.000 0.900 202 K CB 1.428 32.995 32.500 -1.555 0.000 1.124 202 K HN 0.760 nan 8.250 nan 0.000 0.469 203 S N 3.952 119.542 115.700 -0.183 0.000 2.118 203 S HA -0.196 4.241 4.470 -0.055 0.000 0.160 203 S C 0.864 175.385 174.600 -0.131 0.000 1.407 203 S CA 1.423 59.569 58.200 -0.090 0.000 2.425 203 S CB -0.422 62.806 63.200 0.047 0.000 0.270 203 S HN 1.040 nan 8.310 nan 0.000 0.349 204 N N 0.419 119.117 118.700 -0.004 0.000 2.231 204 N HA -0.391 4.316 4.740 -0.055 0.000 0.232 204 N C -0.161 175.346 175.510 -0.005 0.000 1.357 204 N CA 1.273 54.331 53.050 0.014 0.000 0.795 204 N CB -1.916 36.606 38.487 0.057 0.000 1.266 204 N HN 0.746 nan 8.380 nan 0.000 0.616 205 N N -1.402 117.270 118.700 -0.046 0.000 2.725 205 N HA -0.197 4.510 4.740 -0.055 0.000 0.249 205 N C -0.899 174.539 175.510 -0.121 0.000 1.103 205 N CA 1.119 54.107 53.050 -0.104 0.000 0.707 205 N CB -0.604 37.844 38.487 -0.065 0.000 1.043 205 N HN 0.549 nan 8.380 nan 0.000 0.553 206 R N -0.604 119.837 120.500 -0.097 0.000 2.732 206 R HA 0.409 4.716 4.340 -0.055 0.000 0.278 206 R C -0.702 175.455 176.300 -0.239 0.000 0.976 206 R CA -0.651 55.371 56.100 -0.131 0.000 0.963 206 R CB 0.910 31.101 30.300 -0.181 0.000 1.150 206 R HN 0.112 nan 8.270 nan 0.000 0.478 207 W N 1.812 122.991 121.300 -0.202 0.000 2.287 207 W HA 0.241 4.872 4.660 -0.049 0.000 0.313 207 W C -0.420 175.788 176.519 -0.519 0.000 1.267 207 W CA 0.161 57.350 57.345 -0.259 0.000 1.201 207 W CB 0.442 29.719 29.460 -0.305 0.000 1.196 207 W HN 0.397 nan 8.180 nan 0.000 0.536 208 Y N 1.347 121.634 120.300 -0.021 0.000 2.393 208 Y HA 0.210 4.727 4.550 -0.054 0.000 0.341 208 Y C 0.175 176.055 175.900 -0.033 0.000 0.988 208 Y CA -1.314 56.750 58.100 -0.060 0.000 1.078 208 Y CB 1.773 40.211 38.460 -0.037 0.000 1.203 208 Y HN 0.299 nan 8.280 nan 0.000 0.453 209 Q N 3.622 123.475 119.800 0.088 0.000 2.377 209 Q HA 0.205 4.512 4.340 -0.055 0.000 0.249 209 Q C -0.011 176.122 176.000 0.222 0.000 1.005 209 Q CA -0.404 55.471 55.803 0.119 0.000 0.912 209 Q CB 0.604 29.369 28.738 0.046 0.000 1.223 209 Q HN 0.768 nan 8.270 nan 0.000 0.459 210 M N 1.910 121.680 119.600 0.283 0.000 2.501 210 M HA 0.277 4.723 4.480 -0.055 0.000 0.261 210 M C 0.727 177.249 176.300 0.370 0.000 1.129 210 M CA 0.463 55.914 55.300 0.251 0.000 1.126 210 M CB 0.132 32.813 32.600 0.135 0.000 1.359 210 M HN 0.547 nan 8.290 nan 0.000 0.471 211 G N 0.523 109.599 108.800 0.461 0.000 2.694 211 G HA2 0.742 4.669 3.960 -0.055 0.000 0.290 211 G HA3 0.742 4.669 3.960 -0.055 0.000 0.290 211 G C -1.441 173.661 174.900 0.337 0.000 1.386 211 G CA -0.613 44.721 45.100 0.391 0.000 0.872 211 G HN 0.137 nan 8.290 nan 0.000 0.475 212 I N 0.574 121.312 120.570 0.280 0.000 2.465 212 I HA 0.257 4.393 4.170 -0.055 0.000 0.291 212 I C 0.038 176.317 176.117 0.269 0.000 1.014 212 I CA -1.093 60.370 61.300 0.273 0.000 1.093 212 I CB 2.348 40.471 38.000 0.206 0.000 1.267 212 I HN 0.131 nan 8.210 nan 0.000 0.431 213 V N 4.997 125.085 119.914 0.290 0.000 2.506 213 V HA -0.070 4.017 4.120 -0.055 0.000 0.296 213 V C 0.905 177.041 176.094 0.071 0.000 1.004 213 V CA 0.881 63.251 62.300 0.116 0.000 1.150 213 V CB 0.521 32.451 31.823 0.179 0.000 0.911 213 V HN 0.996 nan 8.190 nan 0.000 0.476 214 S N 5.261 120.894 115.700 -0.111 0.000 3.249 214 S HA 0.331 4.768 4.470 -0.055 0.000 0.237 214 S C -0.082 174.608 174.600 0.149 0.000 1.007 214 S CA -0.069 58.213 58.200 0.137 0.000 0.811 214 S CB 0.599 63.884 63.200 0.142 0.000 0.832 214 S HN 0.866 nan 8.310 nan 0.000 0.573 215 W N 0.156 121.386 121.300 -0.118 0.000 3.074 215 W HA 0.676 5.302 4.660 -0.056 0.000 0.332 215 W C -0.612 175.882 176.519 -0.042 0.000 1.253 215 W CA -0.767 56.510 57.345 -0.114 0.000 1.180 215 W CB 0.455 29.824 29.460 -0.152 0.000 1.445 215 W HN 0.481 nan 8.180 nan 0.000 0.573 216 G N 0.322 109.289 108.800 0.277 0.000 2.646 216 G HA2 0.420 4.347 3.960 -0.055 0.000 0.291 216 G HA3 0.420 4.347 3.960 -0.055 0.000 0.291 216 G C -2.132 172.917 174.900 0.248 0.000 1.445 216 G CA -0.802 44.420 45.100 0.202 0.000 0.814 216 G HN 0.653 nan 8.290 nan 0.000 0.495 220 c N 0.786 119.412 118.600 0.043 0.000 3.246 220 c HA 0.773 5.310 4.570 -0.055 0.000 0.204 220 c C 0.090 174.200 174.090 0.033 0.000 1.879 220 c CA -0.629 55.726 56.329 0.043 0.000 1.318 220 c CB -1.345 41.195 42.510 0.050 0.000 2.288 220 c HN 0.573 nan 8.230 nan 0.000 0.530 221 R N 0.323 120.814 120.500 -0.014 0.000 2.907 221 R HA 0.145 4.452 4.340 -0.055 0.000 0.246 221 R C -2.045 174.217 176.300 -0.062 0.000 1.082 221 R CA -0.646 55.441 56.100 -0.023 0.000 1.003 221 R CB 1.007 31.301 30.300 -0.010 0.000 1.261 221 R HN 0.194 nan 8.270 nan 0.000 0.474 222 D N 0.431 120.806 120.400 -0.042 0.000 2.525 222 D HA 0.206 4.813 4.640 -0.055 0.000 0.235 222 D C 1.416 177.664 176.300 -0.087 0.000 1.137 222 D CA 2.453 56.419 54.000 -0.057 0.000 0.868 222 D CB 0.659 41.447 40.800 -0.018 0.000 1.180 222 D HN 0.749 nan 8.370 nan 0.000 0.465 223 G N 1.481 110.191 108.800 -0.150 0.000 2.179 223 G HA2 -0.246 3.681 3.960 -0.055 0.000 0.260 223 G HA3 -0.246 3.681 3.960 -0.055 0.000 0.260 223 G C 0.249 175.031 174.900 -0.196 0.000 0.977 223 G CA 0.254 45.288 45.100 -0.111 0.000 0.641 223 G HN 0.430 nan 8.290 nan 0.000 0.533 224 K N -0.519 119.670 120.400 -0.351 0.000 2.281 224 K HA 0.784 5.071 4.320 -0.055 0.000 0.242 224 K C -0.854 175.374 176.600 -0.621 0.000 0.971 224 K CA -0.714 55.419 56.287 -0.256 0.000 0.834 224 K CB 1.653 34.133 32.500 -0.035 0.000 1.181 224 K HN 0.216 nan 8.250 nan 0.000 0.435 225 Y N -1.401 118.950 120.300 0.085 0.000 2.576 225 Y HA 0.473 4.990 4.550 -0.056 0.000 0.346 225 Y C 0.823 176.679 175.900 -0.073 0.000 1.018 225 Y CA -1.161 56.922 58.100 -0.029 0.000 1.050 225 Y CB 1.908 40.261 38.460 -0.178 0.000 1.280 225 Y HN 0.694 nan 8.280 nan 0.000 0.474 226 G N 0.770 109.577 108.800 0.012 0.000 2.444 226 G HA2 0.482 4.409 3.960 -0.055 0.000 0.268 226 G HA3 0.482 4.409 3.960 -0.055 0.000 0.268 226 G C -1.606 172.948 174.900 -0.577 0.000 1.203 226 G CA -0.152 44.824 45.100 -0.207 0.000 0.835 226 G HN 0.320 nan 8.290 nan 0.000 0.543 227 F N 0.291 119.628 119.950 -1.021 0.000 2.482 227 F HA 0.517 5.010 4.527 -0.056 0.000 0.331 227 F C -0.593 174.494 175.800 -1.188 0.000 1.115 227 F CA -0.518 56.800 58.000 -1.137 0.000 0.955 227 F CB 2.180 40.041 39.000 -1.898 0.000 1.136 227 F HN 0.334 nan 8.300 nan 0.000 0.452 228 Y N 0.530 120.428 120.300 -0.670 0.000 2.409 228 Y HA 0.383 4.899 4.550 -0.057 0.000 0.343 228 Y C 0.320 175.950 175.900 -0.449 0.000 0.973 228 Y CA -1.300 56.398 58.100 -0.671 0.000 1.064 228 Y CB 1.711 39.398 38.460 -1.289 0.000 1.207 228 Y HN 0.435 nan 8.280 nan 0.000 0.452 229 T N 3.050 117.604 114.554 -0.001 0.000 2.902 229 T HA -0.091 4.226 4.350 -0.055 0.000 0.301 229 T C -0.106 174.730 174.700 0.225 0.000 1.012 229 T CA 0.122 62.300 62.100 0.130 0.000 1.151 229 T CB -0.193 68.771 68.868 0.160 0.000 0.946 229 T HN 0.465 nan 8.240 nan 0.000 0.542 230 H N 4.421 123.617 119.070 0.210 0.000 3.109 230 H HA 0.182 4.705 4.556 -0.055 0.000 0.266 230 H C 0.992 176.470 175.328 0.250 0.000 1.334 230 H CA -0.627 55.618 56.048 0.329 0.000 1.456 230 H CB -0.129 29.809 29.762 0.294 0.000 1.587 230 H HN 0.395 nan 8.280 nan 0.000 0.500 231 V N 5.811 125.980 119.914 0.424 0.000 2.332 231 V HA -0.286 3.801 4.120 -0.055 0.000 0.248 231 V C 2.203 178.502 176.094 0.342 0.000 1.055 231 V CA 1.877 64.379 62.300 0.337 0.000 1.038 231 V CB -0.891 31.108 31.823 0.292 0.000 0.651 231 V HN 0.600 nan 8.190 nan 0.000 0.450 232 F N 2.000 122.148 119.950 0.329 0.000 2.161 232 F HA -0.212 4.281 4.527 -0.056 0.000 0.300 232 F C 2.509 178.413 175.800 0.173 0.000 1.089 232 F CA 2.161 60.303 58.000 0.236 0.000 1.282 232 F CB -0.538 38.595 39.000 0.221 0.000 1.010 232 F HN 0.097 nan 8.300 nan 0.000 0.485 233 R N 0.766 121.285 120.500 0.033 0.000 2.237 233 R HA 0.088 4.395 4.340 -0.055 0.000 0.219 233 R C 1.637 177.843 176.300 -0.157 0.000 1.080 233 R CA 1.788 57.745 56.100 -0.238 0.000 0.995 233 R CB -1.696 28.409 30.300 -0.324 0.000 0.875 233 R HN 0.557 nan 8.270 nan 0.000 0.462 234 L N -0.669 120.540 121.223 -0.023 0.000 3.014 234 L HA 0.260 4.567 4.340 -0.055 0.000 0.263 234 L C 1.934 178.897 176.870 0.156 0.000 1.207 234 L CA -0.183 54.719 54.840 0.103 0.000 1.017 234 L CB 0.549 42.701 42.059 0.156 0.000 1.360 234 L HN 0.196 nan 8.230 nan 0.000 0.560 235 K N 1.707 122.086 120.400 -0.036 0.000 2.148 235 K HA -0.185 4.102 4.320 -0.055 0.000 0.204 235 K C 2.384 178.968 176.600 -0.026 0.000 1.050 235 K CA 1.606 57.874 56.287 -0.031 0.000 0.942 235 K CB 0.181 32.593 32.500 -0.147 0.000 0.724 235 K HN 0.351 nan 8.250 nan 0.000 0.446 236 K N 0.334 120.709 120.400 -0.041 0.000 2.097 236 K HA -0.201 4.085 4.320 -0.055 0.000 0.206 236 K C 1.485 178.106 176.600 0.036 0.000 1.049 236 K CA 1.606 57.884 56.287 -0.016 0.000 0.933 236 K CB -1.308 31.185 32.500 -0.012 0.000 0.717 236 K HN 0.541 nan 8.250 nan 0.000 0.442 237 W N 0.562 121.840 121.300 -0.038 0.000 2.388 237 W HA -0.003 4.623 4.660 -0.057 0.000 0.294 237 W C 1.619 178.093 176.519 -0.074 0.000 1.212 237 W CA 1.301 58.620 57.345 -0.044 0.000 1.271 237 W CB 0.032 29.491 29.460 -0.002 0.000 1.126 237 W HN 0.220 nan 8.180 nan 0.000 0.535 238 I N 0.569 121.084 120.570 -0.091 0.000 2.179 238 I HA -0.333 3.803 4.170 -0.055 0.000 0.242 238 I C 2.737 178.566 176.117 -0.480 0.000 1.088 238 I CA 1.278 62.346 61.300 -0.386 0.000 1.357 238 I CB -0.708 37.243 38.000 -0.082 0.000 1.051 238 I HN 0.022 nan 8.210 nan 0.000 0.409 239 Q N 1.069 120.695 119.800 -0.290 0.000 2.084 239 Q HA -0.226 4.081 4.340 -0.055 0.000 0.202 239 Q C 2.566 178.378 176.000 -0.313 0.000 0.978 239 Q CA 2.380 58.026 55.803 -0.262 0.000 0.844 239 Q CB -0.400 28.250 28.738 -0.146 0.000 0.898 239 Q HN 0.576 nan 8.270 nan 0.000 0.426 240 K N 0.291 120.509 120.400 -0.303 0.000 2.009 240 K HA -0.120 4.167 4.320 -0.055 0.000 0.210 240 K C 2.240 178.601 176.600 -0.399 0.000 1.049 240 K CA 1.795 57.908 56.287 -0.291 0.000 0.929 240 K CB -1.401 30.971 32.500 -0.214 0.000 0.714 240 K HN 0.139 nan 8.250 nan 0.000 0.440 241 V N 0.849 120.385 119.914 -0.629 0.000 2.287 241 V HA -0.241 3.846 4.120 -0.055 0.000 0.248 241 V C 2.537 178.294 176.094 -0.563 0.000 1.053 241 V CA 2.135 64.057 62.300 -0.630 0.000 1.027 241 V CB -0.375 30.776 31.823 -1.120 0.000 0.646 241 V HN 0.542 nan 8.190 nan 0.000 0.447 242 I N -0.240 119.883 120.570 -0.744 0.000 2.286 242 I HA -0.178 3.959 4.170 -0.055 0.000 0.245 242 I C 2.206 178.134 176.117 -0.314 0.000 1.104 242 I CA 1.349 62.195 61.300 -0.756 0.000 1.397 242 I CB -0.386 37.060 38.000 -0.923 0.000 1.072 242 I HN 0.283 nan 8.210 nan 0.000 0.417 243 D N 0.224 120.454 120.400 -0.284 0.000 2.123 243 D HA -0.274 4.332 4.640 -0.055 0.000 0.196 243 D C 2.052 178.245 176.300 -0.179 0.000 0.992 243 D CA 1.353 55.243 54.000 -0.183 0.000 0.833 243 D CB -0.225 40.471 40.800 -0.174 0.000 0.954 243 D HN 0.455 nan 8.370 nan 0.000 0.455 244 Q N -0.979 118.653 119.800 -0.281 0.000 2.137 244 Q HA -0.058 4.249 4.340 -0.055 0.000 0.198 244 Q C 0.986 176.725 176.000 -0.436 0.000 0.960 244 Q CA 1.078 56.612 55.803 -0.448 0.000 0.847 244 Q CB 0.005 28.295 28.738 -0.748 0.000 0.915 244 Q HN 0.267 nan 8.270 nan 0.000 0.448 245 F N -0.301 119.631 119.950 -0.029 0.000 2.706 245 F HA 0.427 4.921 4.527 -0.055 0.000 0.313 245 F C 1.037 176.998 175.800 0.268 0.000 1.096 245 F CA -0.318 57.756 58.000 0.125 0.000 1.219 245 F CB 0.663 39.770 39.000 0.178 0.000 1.051 245 F HN 0.068 nan 8.300 nan 0.000 0.568 246 G N 0.000 109.041 108.800 0.401 0.000 5.446 246 G HA2 0.000 3.927 3.960 -0.055 0.000 0.244 246 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 246 G CA 0.000 45.414 45.100 0.524 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925