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 3mn1_1_E DATA FIRST_RESID 7 DATA SEQUENCE SQDLMQRGKA IKLAVFDVDG VLTDGRLYFM EDGSEIKTFN TLDGQGIKML DATA SEQUENCE IASGVTTAII SGRKTAIVER RAKSLGIEHL FQGREDKLVV LDKLLAELQL DATA SEQUENCE GYEQVAYLGD DLPDLPVIRR VGLGMAVANA ASFVREHAHG ITRAQGGEGA DATA SEQUENCE AREFCELILS AQGNLEAAHS VYLE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.602 174.600 0.004 0.000 1.055 7 S CA 0.000 58.206 58.200 0.011 0.000 1.107 7 S CB 0.000 63.210 63.200 0.016 0.000 0.593 8 Q N 2.540 122.340 119.800 -0.001 0.000 2.123 8 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 8 Q C 1.202 177.194 176.000 -0.013 0.000 0.966 8 Q CA 2.551 58.350 55.803 -0.007 0.000 0.845 8 Q CB -0.404 28.330 28.738 -0.007 0.000 0.907 8 Q HN 0.907 nan 8.270 nan 0.000 0.439 9 D N 0.022 120.413 120.400 -0.014 0.000 2.092 9 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 9 D C 2.150 178.429 176.300 -0.035 0.000 0.994 9 D CA 1.572 55.555 54.000 -0.028 0.000 0.828 9 D CB -0.217 40.569 40.800 -0.024 0.000 0.963 9 D HN 0.285 nan 8.370 nan 0.000 0.450 10 L N -0.442 120.772 121.223 -0.015 0.000 2.046 10 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 10 L C 2.621 179.476 176.870 -0.024 0.000 1.077 10 L CA 0.675 55.509 54.840 -0.010 0.000 0.747 10 L CB -0.493 41.578 42.059 0.021 0.000 0.896 10 L HN 0.207 nan 8.230 nan 0.000 0.432 11 M N -0.315 119.273 119.600 -0.020 0.000 2.108 11 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 11 M C 2.355 178.636 176.300 -0.032 0.000 1.066 11 M CA 1.832 57.117 55.300 -0.025 0.000 1.107 11 M CB -0.999 31.591 32.600 -0.017 0.000 1.356 11 M HN 0.278 nan 8.290 nan 0.000 0.406 12 Q N 0.788 120.569 119.800 -0.032 0.000 2.050 12 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 12 Q C 1.927 177.900 176.000 -0.046 0.000 0.980 12 Q CA 1.938 57.719 55.803 -0.036 0.000 0.840 12 Q CB -0.280 28.437 28.738 -0.036 0.000 0.898 12 Q HN 0.450 nan 8.270 nan 0.000 0.424 13 R N -0.677 119.787 120.500 -0.061 0.000 2.148 13 R HA -0.001 4.339 4.340 -0.000 0.000 0.227 13 R C 2.275 178.543 176.300 -0.053 0.000 1.103 13 R CA 0.958 57.014 56.100 -0.074 0.000 0.983 13 R CB -0.469 29.758 30.300 -0.122 0.000 0.874 13 R HN 0.477 nan 8.270 nan 0.000 0.451 14 G N 1.162 109.931 108.800 -0.052 0.000 2.448 14 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 14 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 14 G C 1.121 175.990 174.900 -0.052 0.000 1.135 14 G CA 0.240 45.302 45.100 -0.063 0.000 0.784 14 G HN 0.222 nan 8.290 nan 0.000 0.543 15 K N 0.509 120.885 120.400 -0.040 0.000 2.074 15 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 15 K C 2.528 179.113 176.600 -0.025 0.000 1.048 15 K CA 1.313 57.581 56.287 -0.031 0.000 0.926 15 K CB -0.164 32.321 32.500 -0.025 0.000 0.713 15 K HN 0.286 nan 8.250 nan 0.000 0.444 16 A N 0.867 123.675 122.820 -0.020 0.000 2.275 16 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 16 A C 0.422 178.003 177.584 -0.004 0.000 1.201 16 A CA -0.141 51.890 52.037 -0.010 0.000 0.843 16 A CB 0.013 19.010 19.000 -0.005 0.000 0.873 16 A HN 0.051 nan 8.150 nan 0.000 0.492 17 I N 0.760 121.322 120.570 -0.013 0.000 2.517 17 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 17 I C 0.804 176.923 176.117 0.002 0.000 1.106 17 I CA 0.663 61.959 61.300 -0.007 0.000 1.402 17 I CB 0.572 38.550 38.000 -0.037 0.000 1.399 17 I HN 0.279 nan 8.210 nan 0.000 0.535 18 K N 4.761 125.175 120.400 0.022 0.000 2.425 18 K HA 0.246 4.566 4.320 -0.000 0.000 0.201 18 K C -0.348 176.286 176.600 0.056 0.000 1.128 18 K CA -0.105 56.202 56.287 0.033 0.000 1.000 18 K CB 0.872 33.391 32.500 0.032 0.000 0.961 18 K HN 0.349 nan 8.250 nan 0.000 0.555 19 L N 0.497 121.759 121.223 0.065 0.000 2.438 19 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 19 L C -1.871 175.056 176.870 0.094 0.000 0.972 19 L CA -0.598 54.301 54.840 0.098 0.000 0.831 19 L CB 1.870 43.993 42.059 0.108 0.000 1.273 19 L HN -0.028 nan 8.230 nan 0.000 0.405 20 A N 4.970 127.853 122.820 0.105 0.000 2.303 20 A HA 0.841 5.161 4.320 -0.000 0.000 0.320 20 A C -1.253 176.341 177.584 0.016 0.000 1.192 20 A CA -0.510 51.565 52.037 0.063 0.000 0.821 20 A CB 1.328 20.359 19.000 0.052 0.000 1.188 20 A HN 0.554 nan 8.150 nan 0.000 0.492 21 V N 2.004 121.825 119.914 -0.156 0.000 2.680 21 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 21 V C -0.961 174.652 176.094 -0.801 0.000 1.052 21 V CA -0.433 61.734 62.300 -0.221 0.000 0.908 21 V CB 1.458 33.285 31.823 0.007 0.000 1.001 21 V HN 0.752 nan 8.190 nan 0.000 0.431 22 F N 1.006 120.759 119.950 -0.328 0.000 2.551 22 F HA 0.521 5.048 4.527 -0.000 0.000 0.316 22 F C 0.149 175.753 175.800 -0.327 0.000 1.089 22 F CA -0.695 57.066 58.000 -0.398 0.000 0.915 22 F CB 1.681 40.583 39.000 -0.164 0.000 1.186 22 F HN 0.463 nan 8.300 nan 0.000 0.456 23 D N 0.702 121.015 120.400 -0.144 0.000 2.377 23 D HA 0.332 4.972 4.640 -0.000 0.000 0.245 23 D C 0.554 176.915 176.300 0.101 0.000 1.196 23 D CA -0.103 53.924 54.000 0.045 0.000 0.962 23 D CB 1.687 42.538 40.800 0.085 0.000 1.127 23 D HN 0.224 nan 8.370 nan 0.000 0.471 24 V N 0.484 120.464 119.914 0.110 0.000 2.543 24 V HA 0.032 4.152 4.120 -0.000 0.000 0.232 24 V C 0.332 176.473 176.094 0.078 0.000 1.087 24 V CA 0.616 62.988 62.300 0.121 0.000 1.113 24 V CB -0.339 31.567 31.823 0.138 0.000 0.779 24 V HN 0.556 nan 8.190 nan 0.000 0.495 25 D N 0.746 121.179 120.400 0.054 0.000 2.371 25 D HA 0.368 5.008 4.640 -0.000 0.000 0.256 25 D C 1.065 177.380 176.300 0.024 0.000 1.193 25 D CA 1.303 55.313 54.000 0.018 0.000 0.881 25 D CB 1.129 41.939 40.800 0.015 0.000 1.143 25 D HN 0.588 nan 8.370 nan 0.000 0.473 26 G N 1.315 110.120 108.800 0.009 0.000 2.217 26 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 26 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 26 G C 0.866 175.780 174.900 0.024 0.000 0.990 26 G CA 0.304 45.413 45.100 0.015 0.000 0.627 26 G HN 0.474 nan 8.290 nan 0.000 0.522 27 V N 0.132 120.067 119.914 0.035 0.000 2.950 27 V HA 0.345 4.465 4.120 -0.000 0.000 0.231 27 V C 2.371 178.503 176.094 0.064 0.000 1.205 27 V CA 1.323 63.650 62.300 0.046 0.000 1.239 27 V CB -0.114 31.739 31.823 0.050 0.000 1.050 27 V HN 0.223 nan 8.190 nan 0.000 0.498 28 L N 0.888 122.160 121.223 0.081 0.000 2.509 28 L HA 0.156 4.496 4.340 -0.000 0.000 0.222 28 L C 1.121 178.048 176.870 0.095 0.000 1.123 28 L CA 0.871 55.781 54.840 0.117 0.000 0.856 28 L CB -0.146 42.030 42.059 0.196 0.000 0.985 28 L HN 0.568 nan 8.230 nan 0.000 0.456 29 T N -5.004 109.550 114.554 0.000 0.000 2.926 29 T HA 0.192 4.542 4.350 -0.000 0.000 0.289 29 T C 0.442 175.122 174.700 -0.033 0.000 1.054 29 T CA -0.509 61.540 62.100 -0.086 0.000 1.015 29 T CB 1.846 70.607 68.868 -0.178 0.000 1.167 29 T HN 0.105 nan 8.240 nan 0.000 0.526 30 D N -0.743 119.637 120.400 -0.033 0.000 2.363 30 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 30 D C 1.585 177.873 176.300 -0.021 0.000 1.020 30 D CA 0.718 54.710 54.000 -0.014 0.000 0.892 30 D CB -0.795 40.002 40.800 -0.005 0.000 0.900 30 D HN 1.352 nan 8.370 nan 0.000 0.531 31 G N 0.093 108.874 108.800 -0.032 0.000 2.157 31 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 31 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 31 G C 0.162 175.029 174.900 -0.056 0.000 0.979 31 G CA -0.174 44.908 45.100 -0.031 0.000 0.650 31 G HN 0.454 nan 8.290 nan 0.000 0.529 32 R N -0.277 120.173 120.500 -0.083 0.000 2.357 32 R HA 0.601 4.941 4.340 -0.000 0.000 0.296 32 R C 0.088 176.278 176.300 -0.182 0.000 1.052 32 R CA -0.310 55.682 56.100 -0.179 0.000 0.988 32 R CB 0.721 30.841 30.300 -0.301 0.000 1.025 32 R HN 0.236 nan 8.270 nan 0.000 0.469 33 L N 4.518 125.614 121.223 -0.211 0.000 2.294 33 L HA 0.368 4.708 4.340 -0.000 0.000 0.283 33 L C -0.904 175.753 176.870 -0.355 0.000 1.015 33 L CA -0.673 54.029 54.840 -0.230 0.000 0.831 33 L CB 0.658 42.682 42.059 -0.060 0.000 1.217 33 L HN 0.496 nan 8.230 nan 0.000 0.420 34 Y N 3.028 123.084 120.300 -0.407 0.000 2.326 34 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 34 Y C -0.325 175.280 175.900 -0.492 0.000 1.023 34 Y CA -0.116 57.811 58.100 -0.288 0.000 1.143 34 Y CB 1.062 39.401 38.460 -0.202 0.000 1.183 34 Y HN 0.306 nan 8.280 nan 0.000 0.485 35 F N 3.178 123.194 119.950 0.110 0.000 2.529 35 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 35 F C -0.057 175.778 175.800 0.059 0.000 1.118 35 F CA -0.966 57.074 58.000 0.067 0.000 0.915 35 F CB 1.387 40.406 39.000 0.032 0.000 1.161 35 F HN 0.324 nan 8.300 nan 0.000 0.445 36 M N 1.649 121.381 119.600 0.220 0.000 2.245 36 M HA 0.260 4.740 4.480 -0.000 0.000 0.292 36 M C 1.244 177.620 176.300 0.128 0.000 1.176 36 M CA -0.242 55.142 55.300 0.140 0.000 1.035 36 M CB 0.791 33.444 32.600 0.087 0.000 1.440 36 M HN 0.670 nan 8.290 nan 0.000 0.494 37 E N 0.733 120.982 120.200 0.081 0.000 2.153 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 37 E C 0.877 177.507 176.600 0.050 0.000 0.988 37 E CA 1.367 57.801 56.400 0.057 0.000 0.811 37 E CB -0.087 29.636 29.700 0.039 0.000 0.746 37 E HN 0.651 nan 8.360 nan 0.000 0.466 38 D N -0.960 119.474 120.400 0.056 0.000 2.349 38 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 38 D C 1.261 177.601 176.300 0.067 0.000 1.029 38 D CA 0.787 54.816 54.000 0.049 0.000 0.879 38 D CB 0.212 41.037 40.800 0.042 0.000 0.906 38 D HN 0.209 nan 8.370 nan 0.000 0.528 39 G N 0.129 108.992 108.800 0.105 0.000 2.175 39 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.244 39 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.244 39 G C 0.402 175.440 174.900 0.230 0.000 0.982 39 G CA 0.353 45.549 45.100 0.160 0.000 0.641 39 G HN 0.827 nan 8.290 nan 0.000 0.527 40 S N -0.121 115.670 115.700 0.151 0.000 2.585 40 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 40 S C 0.051 174.706 174.600 0.091 0.000 1.339 40 S CA 0.069 58.334 58.200 0.108 0.000 1.028 40 S CB 1.874 65.110 63.200 0.060 0.000 0.906 40 S HN 0.508 nan 8.310 nan 0.000 0.528 41 E N 0.530 120.735 120.200 0.009 0.000 2.249 41 E HA 0.636 4.986 4.350 -0.000 0.000 0.263 41 E C -0.799 175.738 176.600 -0.106 0.000 0.950 41 E CA -0.774 55.552 56.400 -0.125 0.000 0.827 41 E CB 1.577 31.150 29.700 -0.212 0.000 1.220 41 E HN 0.594 nan 8.360 nan 0.000 0.411 42 I N 1.110 121.593 120.570 -0.146 0.000 2.689 42 I HA 0.421 4.590 4.170 -0.000 0.000 0.299 42 I C -0.505 175.484 176.117 -0.213 0.000 1.059 42 I CA -0.723 60.463 61.300 -0.190 0.000 1.055 42 I CB 1.993 39.814 38.000 -0.297 0.000 1.243 42 I HN 0.243 nan 8.210 nan 0.000 0.425 43 K N 2.608 122.856 120.400 -0.253 0.000 2.469 43 K HA 0.635 4.955 4.320 -0.000 0.000 0.254 43 K C -1.135 175.186 176.600 -0.465 0.000 0.939 43 K CA -0.540 55.551 56.287 -0.326 0.000 0.812 43 K CB 2.225 34.508 32.500 -0.361 0.000 1.301 43 K HN 0.741 nan 8.250 nan 0.000 0.433 44 T N -0.120 114.137 114.554 -0.494 0.000 2.797 44 T HA 0.616 4.966 4.350 -0.000 0.000 0.279 44 T C -0.445 173.914 174.700 -0.569 0.000 0.991 44 T CA -0.600 61.262 62.100 -0.397 0.000 0.979 44 T CB 0.414 69.174 68.868 -0.180 0.000 0.943 44 T HN 0.242 nan 8.240 nan 0.000 0.444 45 F N 1.131 121.055 119.950 -0.044 0.000 2.671 45 F HA 0.626 5.153 4.527 -0.000 0.000 0.373 45 F C 0.596 176.374 175.800 -0.037 0.000 1.122 45 F CA -1.317 56.657 58.000 -0.042 0.000 1.082 45 F CB 1.391 40.356 39.000 -0.058 0.000 1.399 45 F HN 0.637 nan 8.300 nan 0.000 0.509 46 N N -0.701 118.109 118.700 0.184 0.000 2.295 46 N HA 0.141 4.881 4.740 -0.000 0.000 0.293 46 N C 0.264 175.805 175.510 0.052 0.000 1.040 46 N CA -0.051 53.049 53.050 0.082 0.000 0.840 46 N CB 2.094 40.616 38.487 0.059 0.000 1.468 46 N HN 0.716 nan 8.380 nan 0.000 0.478 47 T N 1.280 115.852 114.554 0.029 0.000 2.867 47 T HA -0.051 4.298 4.350 -0.000 0.000 0.268 47 T C 2.041 176.740 174.700 -0.001 0.000 1.057 47 T CA 0.743 62.848 62.100 0.008 0.000 1.136 47 T CB -0.110 68.758 68.868 -0.000 0.000 0.874 47 T HN 0.475 nan 8.240 nan 0.000 0.466 48 L N 1.004 122.231 121.223 0.007 0.000 2.046 48 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 48 L C 2.657 179.536 176.870 0.014 0.000 1.077 48 L CA 1.494 56.339 54.840 0.008 0.000 0.747 48 L CB -0.600 41.469 42.059 0.018 0.000 0.896 48 L HN 0.199 nan 8.230 nan 0.000 0.432 49 D N 0.103 120.512 120.400 0.016 0.000 2.117 49 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 49 D C 2.107 178.383 176.300 -0.040 0.000 0.987 49 D CA 1.496 55.496 54.000 0.001 0.000 0.829 49 D CB -0.454 40.343 40.800 -0.005 0.000 0.961 49 D HN 0.334 nan 8.370 nan 0.000 0.460 50 G N 0.848 109.619 108.800 -0.048 0.000 2.529 50 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 50 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 50 G C 1.618 176.493 174.900 -0.041 0.000 1.177 50 G CA 1.345 46.402 45.100 -0.071 0.000 0.773 50 G HN 0.278 nan 8.290 nan 0.000 0.573 51 Q N 0.717 120.507 119.800 -0.018 0.000 2.084 51 Q HA 0.064 4.403 4.340 -0.000 0.000 0.202 51 Q C 2.544 178.558 176.000 0.023 0.000 0.978 51 Q CA 2.238 58.043 55.803 0.003 0.000 0.844 51 Q CB -1.012 27.720 28.738 -0.009 0.000 0.898 51 Q HN 0.318 nan 8.270 nan 0.000 0.426 52 G N 0.338 109.154 108.800 0.027 0.000 2.422 52 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 52 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 52 G C 1.444 176.375 174.900 0.052 0.000 1.146 52 G CA 0.906 46.038 45.100 0.052 0.000 0.769 52 G HN 0.421 nan 8.290 nan 0.000 0.547 53 I N 0.193 120.771 120.570 0.014 0.000 2.252 53 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 53 I C 2.775 178.899 176.117 0.012 0.000 1.102 53 I CA 1.013 62.315 61.300 0.003 0.000 1.385 53 I CB -0.112 37.816 38.000 -0.120 0.000 1.064 53 I HN 0.105 nan 8.210 nan 0.000 0.414 54 K N 0.432 120.831 120.400 -0.001 0.000 2.057 54 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 54 K C 2.166 178.783 176.600 0.028 0.000 1.049 54 K CA 1.471 57.763 56.287 0.008 0.000 0.931 54 K CB -0.149 32.356 32.500 0.009 0.000 0.714 54 K HN 0.279 nan 8.250 nan 0.000 0.440 55 M N 0.345 119.970 119.600 0.042 0.000 2.132 55 M HA -0.155 4.324 4.480 -0.000 0.000 0.263 55 M C 2.246 178.564 176.300 0.029 0.000 1.065 55 M CA 1.087 56.414 55.300 0.045 0.000 1.122 55 M CB -0.277 32.359 32.600 0.060 0.000 1.365 55 M HN 0.121 nan 8.290 nan 0.000 0.411 56 L N 0.966 122.211 121.223 0.038 0.000 1.989 56 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 56 L C 2.123 179.014 176.870 0.036 0.000 1.071 56 L CA 1.892 56.754 54.840 0.037 0.000 0.749 56 L CB -0.527 41.578 42.059 0.076 0.000 0.890 56 L HN 0.195 nan 8.230 nan 0.000 0.431 57 I N -0.382 120.214 120.570 0.043 0.000 2.208 57 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 57 I C 2.561 178.689 176.117 0.019 0.000 1.097 57 I CA 1.281 62.601 61.300 0.034 0.000 1.363 57 I CB -0.613 37.402 38.000 0.024 0.000 1.051 57 I HN 0.380 nan 8.210 nan 0.000 0.413 58 A N 0.431 123.260 122.820 0.015 0.000 1.972 58 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 58 A C 2.405 179.991 177.584 0.004 0.000 1.169 58 A CA 2.014 54.055 52.037 0.008 0.000 0.635 58 A CB -0.780 18.226 19.000 0.009 0.000 0.810 58 A HN 0.538 nan 8.150 nan 0.000 0.446 59 S N -1.991 113.711 115.700 0.004 0.000 2.555 59 S HA 0.334 4.804 4.470 -0.000 0.000 0.230 59 S C 1.407 176.007 174.600 0.000 0.000 0.978 59 S CA 1.189 59.387 58.200 -0.004 0.000 0.934 59 S CB -0.273 62.920 63.200 -0.011 0.000 0.766 59 S HN 1.914 nan 8.310 nan 0.000 0.533 60 G N -0.216 108.589 108.800 0.008 0.000 2.179 60 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 60 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 60 G C -0.062 174.852 174.900 0.023 0.000 0.990 60 G CA -0.158 44.950 45.100 0.013 0.000 0.646 60 G HN 0.636 nan 8.290 nan 0.000 0.517 61 V N 2.581 122.511 119.914 0.026 0.000 2.461 61 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 61 V C 1.082 177.217 176.094 0.067 0.000 1.047 61 V CA 0.299 62.623 62.300 0.039 0.000 0.955 61 V CB 1.190 33.027 31.823 0.024 0.000 0.988 61 V HN 0.334 nan 8.190 nan 0.000 0.471 62 T N 4.100 118.706 114.554 0.088 0.000 2.868 62 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 62 T C 0.348 175.147 174.700 0.166 0.000 1.028 62 T CA -0.295 61.879 62.100 0.124 0.000 1.059 62 T CB 1.037 70.005 68.868 0.167 0.000 0.991 62 T HN 0.937 nan 8.240 nan 0.000 0.531 63 T N -1.743 112.925 114.554 0.190 0.000 2.907 63 T HA 0.821 5.171 4.350 -0.000 0.000 0.292 63 T C -0.912 173.956 174.700 0.280 0.000 1.043 63 T CA -0.964 61.288 62.100 0.253 0.000 1.003 63 T CB 1.937 70.966 68.868 0.267 0.000 1.084 63 T HN 0.883 nan 8.240 nan 0.000 0.483 64 A N 1.636 124.650 122.820 0.324 0.000 2.587 64 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 64 A C -1.402 176.370 177.584 0.314 0.000 1.087 64 A CA -1.009 51.223 52.037 0.326 0.000 0.692 64 A CB 1.329 20.567 19.000 0.397 0.000 1.291 64 A HN 0.927 nan 8.150 nan 0.000 0.407 65 I N 1.008 121.738 120.570 0.267 0.000 2.509 65 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 65 I C -1.079 175.220 176.117 0.303 0.000 1.020 65 I CA -0.454 60.988 61.300 0.237 0.000 1.088 65 I CB 1.939 40.029 38.000 0.151 0.000 1.267 65 I HN 0.493 nan 8.210 nan 0.000 0.430 66 I N 4.823 125.554 120.570 0.268 0.000 2.439 66 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 66 I C -0.446 175.807 176.117 0.228 0.000 1.021 66 I CA -0.268 61.213 61.300 0.301 0.000 1.091 66 I CB 1.964 40.148 38.000 0.306 0.000 1.242 66 I HN 0.465 nan 8.210 nan 0.000 0.439 67 S N 3.158 118.977 115.700 0.199 0.000 2.549 67 S HA 0.593 5.063 4.470 -0.000 0.000 0.280 67 S C 0.734 175.413 174.600 0.131 0.000 1.109 67 S CA -0.266 58.026 58.200 0.154 0.000 0.905 67 S CB 1.855 65.136 63.200 0.135 0.000 1.081 67 S HN 0.796 nan 8.310 nan 0.000 0.477 68 G N 2.538 111.403 108.800 0.109 0.000 2.650 68 G HA2 0.151 4.111 3.960 -0.000 0.000 0.214 68 G HA3 0.151 4.111 3.960 -0.000 0.000 0.214 68 G C 0.590 175.540 174.900 0.084 0.000 1.136 68 G CA 0.063 45.216 45.100 0.088 0.000 0.789 68 G HN 0.640 nan 8.290 nan 0.000 0.536 69 R N -0.759 119.794 120.500 0.089 0.000 2.705 69 R HA 0.693 5.033 4.340 -0.000 0.000 0.246 69 R C -0.661 175.691 176.300 0.087 0.000 1.142 69 R CA -0.720 55.432 56.100 0.086 0.000 1.114 69 R CB 1.130 31.480 30.300 0.084 0.000 1.256 69 R HN -0.001 nan 8.270 nan 0.000 0.536 70 K N 0.645 121.094 120.400 0.082 0.000 2.581 70 K HA 0.267 4.587 4.320 -0.000 0.000 0.249 70 K C -1.822 174.819 176.600 0.068 0.000 0.966 70 K CA -0.261 56.071 56.287 0.075 0.000 0.811 70 K CB 2.214 34.756 32.500 0.071 0.000 1.223 70 K HN 0.606 nan 8.250 nan 0.000 0.438 71 T N 1.551 116.142 114.554 0.062 0.000 2.942 71 T HA 0.438 4.788 4.350 -0.000 0.000 0.327 71 T C 0.525 175.253 174.700 0.046 0.000 1.360 71 T CA 0.167 62.299 62.100 0.053 0.000 1.055 71 T CB 1.514 70.411 68.868 0.048 0.000 1.261 71 T HN 0.576 nan 8.240 nan 0.000 0.485 72 A N 3.604 126.446 122.820 0.036 0.000 2.024 72 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 72 A C 2.140 179.742 177.584 0.031 0.000 1.164 72 A CA 1.638 53.691 52.037 0.025 0.000 0.643 72 A CB -0.911 18.100 19.000 0.019 0.000 0.806 72 A HN 0.874 nan 8.150 nan 0.000 0.451 73 I N -0.635 119.966 120.570 0.051 0.000 2.151 73 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 73 I C 2.267 178.452 176.117 0.113 0.000 1.080 73 I CA 1.438 62.792 61.300 0.090 0.000 1.339 73 I CB -0.435 37.633 38.000 0.115 0.000 1.039 73 I HN 0.169 nan 8.210 nan 0.000 0.409 74 V N 0.525 120.510 119.914 0.120 0.000 2.548 74 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 74 V C 2.300 178.386 176.094 -0.014 0.000 1.055 74 V CA 1.618 63.974 62.300 0.094 0.000 1.065 74 V CB -0.559 31.341 31.823 0.127 0.000 0.681 74 V HN 0.419 nan 8.190 nan 0.000 0.462 75 E N -0.023 120.174 120.200 -0.007 0.000 2.085 75 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 75 E C 2.472 179.034 176.600 -0.063 0.000 0.994 75 E CA 1.359 57.737 56.400 -0.037 0.000 0.801 75 E CB -0.171 29.516 29.700 -0.022 0.000 0.743 75 E HN 0.538 nan 8.360 nan 0.000 0.453 76 R N 0.258 120.724 120.500 -0.056 0.000 2.073 76 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 76 R C 2.427 178.647 176.300 -0.133 0.000 1.120 76 R CA 0.973 57.029 56.100 -0.074 0.000 0.967 76 R CB -0.202 30.070 30.300 -0.046 0.000 0.862 76 R HN -0.040 nan 8.270 nan 0.000 0.436 77 R N 1.526 121.905 120.500 -0.203 0.000 2.073 77 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 77 R C 2.083 178.193 176.300 -0.316 0.000 1.134 77 R CA 1.867 57.731 56.100 -0.394 0.000 0.952 77 R CB -0.756 29.017 30.300 -0.879 0.000 0.850 77 R HN 0.207 nan 8.270 nan 0.000 0.433 78 A N 1.266 123.944 122.820 -0.237 0.000 1.892 78 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 78 A C 1.918 179.415 177.584 -0.146 0.000 1.188 78 A CA 1.962 53.894 52.037 -0.176 0.000 0.631 78 A CB -0.521 18.406 19.000 -0.122 0.000 0.822 78 A HN 0.314 nan 8.150 nan 0.000 0.447 79 K N 0.489 120.813 120.400 -0.126 0.000 2.097 79 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 79 K C 2.337 178.875 176.600 -0.103 0.000 1.049 79 K CA 1.631 57.856 56.287 -0.104 0.000 0.933 79 K CB -0.690 31.759 32.500 -0.085 0.000 0.717 79 K HN 0.698 nan 8.250 nan 0.000 0.442 80 S N 1.130 116.758 115.700 -0.121 0.000 2.423 80 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 80 S C 2.033 176.566 174.600 -0.111 0.000 1.014 80 S CA 0.716 58.850 58.200 -0.111 0.000 0.965 80 S CB -0.396 62.730 63.200 -0.124 0.000 0.785 80 S HN 0.208 nan 8.310 nan 0.000 0.495 81 L N 0.538 121.680 121.223 -0.136 0.000 2.477 81 L HA 0.335 4.675 4.340 -0.000 0.000 0.220 81 L C 1.857 178.674 176.870 -0.089 0.000 1.106 81 L CA 0.417 55.183 54.840 -0.123 0.000 0.851 81 L CB -0.598 41.359 42.059 -0.169 0.000 0.994 81 L HN 0.588 nan 8.230 nan 0.000 0.462 82 G N 1.119 109.866 108.800 -0.088 0.000 2.132 82 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 82 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 82 G C 0.182 175.038 174.900 -0.073 0.000 0.989 82 G CA -0.389 44.667 45.100 -0.073 0.000 0.676 82 G HN 0.249 nan 8.290 nan 0.000 0.522 83 I N 0.763 121.283 120.570 -0.083 0.000 2.581 83 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 83 I C 1.595 177.648 176.117 -0.106 0.000 1.129 83 I CA 0.216 61.480 61.300 -0.061 0.000 1.397 83 I CB 1.090 39.056 38.000 -0.056 0.000 1.399 83 I HN 0.303 nan 8.210 nan 0.000 0.537 84 E N 5.215 125.330 120.200 -0.143 0.000 2.107 84 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 84 E C -0.045 176.222 176.600 -0.556 0.000 0.982 84 E CA 1.174 57.346 56.400 -0.381 0.000 0.809 84 E CB 0.326 29.719 29.700 -0.512 0.000 0.756 84 E HN 0.492 nan 8.360 nan 0.000 0.459 85 H N -0.487 118.562 119.070 -0.035 0.000 2.658 85 H HA 0.393 4.949 4.556 -0.000 0.000 0.337 85 H C -1.294 173.875 175.328 -0.265 0.000 1.009 85 H CA -0.903 55.055 56.048 -0.150 0.000 1.231 85 H CB 1.447 31.256 29.762 0.079 0.000 1.508 85 H HN 0.023 nan 8.280 nan 0.000 0.517 86 L N 4.086 125.016 121.223 -0.488 0.000 2.406 86 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 86 L C -1.905 174.593 176.870 -0.621 0.000 0.980 86 L CA -0.532 54.100 54.840 -0.348 0.000 0.831 86 L CB 0.898 42.851 42.059 -0.177 0.000 1.253 86 L HN 0.331 nan 8.230 nan 0.000 0.406 87 F N 3.631 123.641 119.950 0.099 0.000 2.496 87 F HA 0.599 5.126 4.527 -0.000 0.000 0.341 87 F C 0.163 176.012 175.800 0.081 0.000 1.134 87 F CA -0.451 57.600 58.000 0.086 0.000 0.968 87 F CB 1.670 40.723 39.000 0.090 0.000 1.205 87 F HN 0.448 nan 8.300 nan 0.000 0.436 88 Q N 0.624 120.541 119.800 0.196 0.000 2.306 88 Q HA 0.612 4.951 4.340 -0.000 0.000 0.269 88 Q C 0.782 176.862 176.000 0.133 0.000 1.053 88 Q CA -0.739 55.152 55.803 0.146 0.000 0.879 88 Q CB 2.062 30.859 28.738 0.098 0.000 1.344 88 Q HN 0.942 nan 8.270 nan 0.000 0.464 89 G N 1.201 110.067 108.800 0.109 0.000 2.179 89 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 89 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 89 G C -0.295 174.658 174.900 0.088 0.000 1.010 89 G CA 0.082 45.236 45.100 0.090 0.000 0.736 89 G HN 0.236 nan 8.290 nan 0.000 0.513 90 R N 0.236 120.797 120.500 0.101 0.000 2.320 90 R HA 0.365 4.705 4.340 -0.000 0.000 0.319 90 R C 0.905 177.247 176.300 0.069 0.000 0.969 90 R CA -0.692 55.458 56.100 0.083 0.000 0.857 90 R CB 0.978 31.335 30.300 0.096 0.000 1.160 90 R HN 0.449 nan 8.270 nan 0.000 0.491 91 E N 0.852 121.081 120.200 0.049 0.000 2.230 91 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 91 E C -0.291 176.321 176.600 0.020 0.000 0.987 91 E CA 0.725 57.147 56.400 0.037 0.000 0.841 91 E CB 0.439 30.156 29.700 0.029 0.000 0.783 91 E HN 0.492 nan 8.360 nan 0.000 0.481 92 D N 1.432 121.839 120.400 0.013 0.000 2.551 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.223 92 D C 0.540 176.832 176.300 -0.013 0.000 1.144 92 D CA -0.035 53.962 54.000 -0.005 0.000 1.025 92 D CB 0.440 41.236 40.800 -0.007 0.000 1.085 92 D HN -0.055 nan 8.370 nan 0.000 0.506 93 K N 0.268 120.660 120.400 -0.014 0.000 2.155 93 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 93 K C 1.671 178.243 176.600 -0.048 0.000 1.052 93 K CA 0.222 56.501 56.287 -0.012 0.000 0.948 93 K CB 0.057 32.562 32.500 0.009 0.000 0.728 93 K HN 0.179 nan 8.250 nan 0.000 0.448 94 L N 1.208 122.394 121.223 -0.063 0.000 2.056 94 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 94 L C 2.038 178.891 176.870 -0.028 0.000 1.078 94 L CA 1.342 56.150 54.840 -0.054 0.000 0.749 94 L CB -0.275 41.745 42.059 -0.064 0.000 0.901 94 L HN -0.136 nan 8.230 nan 0.000 0.433 95 V N -1.107 118.786 119.914 -0.035 0.000 2.287 95 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 95 V C 2.491 178.536 176.094 -0.081 0.000 1.053 95 V CA 1.827 64.103 62.300 -0.039 0.000 1.027 95 V CB -0.648 31.157 31.823 -0.031 0.000 0.646 95 V HN 0.343 nan 8.190 nan 0.000 0.447 96 V N -0.400 119.443 119.914 -0.119 0.000 2.287 96 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 96 V C 2.369 178.285 176.094 -0.297 0.000 1.053 96 V CA 2.186 64.329 62.300 -0.263 0.000 1.027 96 V CB -0.694 30.949 31.823 -0.300 0.000 0.646 96 V HN 0.511 nan 8.190 nan 0.000 0.447 97 L N 0.446 121.578 121.223 -0.153 0.000 2.046 97 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 97 L C 2.092 178.937 176.870 -0.042 0.000 1.077 97 L CA 2.066 56.864 54.840 -0.070 0.000 0.747 97 L CB -0.927 41.157 42.059 0.042 0.000 0.896 97 L HN 0.305 nan 8.230 nan 0.000 0.432 98 D N -0.299 120.093 120.400 -0.014 0.000 2.104 98 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 98 D C 2.183 178.441 176.300 -0.069 0.000 0.994 98 D CA 1.316 55.304 54.000 -0.020 0.000 0.830 98 D CB -0.071 40.731 40.800 0.003 0.000 0.959 98 D HN 0.342 nan 8.370 nan 0.000 0.452 99 K N -0.057 120.288 120.400 -0.091 0.000 2.032 99 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 99 K C 2.110 178.653 176.600 -0.094 0.000 1.048 99 K CA 0.682 56.915 56.287 -0.091 0.000 0.927 99 K CB -0.296 32.140 32.500 -0.107 0.000 0.712 99 K HN 0.010 nan 8.250 nan 0.000 0.441 100 L N 1.427 122.563 121.223 -0.146 0.000 2.046 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 100 L C 1.842 178.659 176.870 -0.088 0.000 1.077 100 L CA 1.550 56.319 54.840 -0.119 0.000 0.747 100 L CB -0.288 41.678 42.059 -0.155 0.000 0.896 100 L HN 0.196 nan 8.230 nan 0.000 0.432 101 L N -0.845 120.332 121.223 -0.076 0.000 2.141 101 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 101 L C 2.615 179.441 176.870 -0.074 0.000 1.094 101 L CA 1.024 55.822 54.840 -0.071 0.000 0.763 101 L CB -0.959 41.044 42.059 -0.093 0.000 0.908 101 L HN 0.392 nan 8.230 nan 0.000 0.437 102 A N 0.026 122.803 122.820 -0.072 0.000 1.930 102 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 102 A C 2.136 179.699 177.584 -0.035 0.000 1.175 102 A CA 1.254 53.257 52.037 -0.057 0.000 0.627 102 A CB -0.277 18.692 19.000 -0.051 0.000 0.815 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 E N -0.216 119.966 120.200 -0.030 0.000 2.152 103 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 103 E C 1.519 178.115 176.600 -0.007 0.000 0.983 103 E CA 0.842 57.236 56.400 -0.009 0.000 0.818 103 E CB -0.163 29.540 29.700 0.005 0.000 0.758 103 E HN 0.611 nan 8.360 nan 0.000 0.467 104 L N -0.108 121.101 121.223 -0.024 0.000 2.567 104 L HA 0.067 4.407 4.340 -0.000 0.000 0.225 104 L C 0.182 177.047 176.870 -0.008 0.000 1.119 104 L CA -0.041 54.793 54.840 -0.009 0.000 0.871 104 L CB 0.134 42.182 42.059 -0.019 0.000 1.036 104 L HN 0.026 nan 8.230 nan 0.000 0.459 105 Q N 0.596 120.383 119.800 -0.022 0.000 2.470 105 Q HA -0.138 4.202 4.340 -0.000 0.000 0.294 105 Q C -1.003 174.980 176.000 -0.028 0.000 1.356 105 Q CA 0.747 56.535 55.803 -0.026 0.000 0.805 105 Q CB -1.327 27.403 28.738 -0.013 0.000 1.157 105 Q HN 0.392 nan 8.270 nan 0.000 0.431 106 L N -1.077 120.122 121.223 -0.039 0.000 2.341 106 L HA 0.869 5.209 4.340 -0.000 0.000 0.267 106 L C 0.946 177.771 176.870 -0.074 0.000 1.009 106 L CA -0.773 54.047 54.840 -0.034 0.000 0.819 106 L CB 1.975 44.029 42.059 -0.008 0.000 1.323 106 L HN 0.205 nan 8.230 nan 0.000 0.425 107 G N -0.760 108.004 108.800 -0.060 0.000 2.461 107 G HA2 0.308 4.268 3.960 -0.000 0.000 0.329 107 G HA3 0.308 4.268 3.960 -0.000 0.000 0.329 107 G C 0.039 174.925 174.900 -0.023 0.000 1.170 107 G CA -0.197 44.839 45.100 -0.107 0.000 0.935 107 G HN 0.504 nan 8.290 nan 0.000 0.492 108 Y N 0.453 120.758 120.300 0.008 0.000 2.181 108 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 108 Y C 2.942 178.858 175.900 0.026 0.000 1.179 108 Y CA 1.704 59.815 58.100 0.017 0.000 1.179 108 Y CB -0.059 38.410 38.460 0.015 0.000 0.973 108 Y HN 0.646 nan 8.280 nan 0.000 0.519 109 E N 0.657 120.959 120.200 0.170 0.000 2.401 109 E HA -0.216 4.133 4.350 -0.000 0.000 0.199 109 E C 0.954 177.595 176.600 0.067 0.000 1.023 109 E CA 1.159 57.617 56.400 0.097 0.000 0.859 109 E CB -0.517 29.217 29.700 0.058 0.000 0.780 109 E HN 0.614 nan 8.360 nan 0.000 0.523 110 Q N 0.499 120.342 119.800 0.071 0.000 2.319 110 Q HA 0.208 4.548 4.340 -0.000 0.000 0.202 110 Q C -0.264 175.778 176.000 0.070 0.000 0.896 110 Q CA -0.085 55.749 55.803 0.051 0.000 0.942 110 Q CB 1.277 30.035 28.738 0.034 0.000 1.083 110 Q HN 0.040 nan 8.270 nan 0.000 0.510 111 V N 0.728 120.706 119.914 0.107 0.000 2.513 111 V HA 0.671 4.791 4.120 -0.000 0.000 0.299 111 V C -0.310 175.870 176.094 0.144 0.000 1.035 111 V CA -0.876 61.503 62.300 0.132 0.000 0.889 111 V CB 1.531 33.462 31.823 0.181 0.000 0.988 111 V HN 0.127 nan 8.190 nan 0.000 0.440 112 A N 4.074 126.983 122.820 0.147 0.000 2.340 112 A HA 0.869 5.189 4.320 -0.000 0.000 0.331 112 A C -1.494 176.281 177.584 0.319 0.000 1.140 112 A CA -0.569 51.601 52.037 0.222 0.000 0.801 112 A CB 1.224 20.285 19.000 0.102 0.000 1.234 112 A HN 0.907 nan 8.150 nan 0.000 0.469 113 Y N 1.141 121.551 120.300 0.183 0.000 2.433 113 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 113 Y C -1.546 174.180 175.900 -0.290 0.000 1.026 113 Y CA -0.877 57.192 58.100 -0.051 0.000 1.037 113 Y CB 1.895 40.330 38.460 -0.041 0.000 1.245 113 Y HN 0.671 nan 8.280 nan 0.000 0.443 114 L N 6.027 126.752 121.223 -0.830 0.000 2.316 114 L HA 0.871 5.211 4.340 -0.000 0.000 0.280 114 L C -0.372 176.285 176.870 -0.354 0.000 1.006 114 L CA 0.056 54.435 54.840 -0.767 0.000 0.836 114 L CB 0.975 42.212 42.059 -1.370 0.000 1.221 114 L HN 0.751 nan 8.230 nan 0.000 0.418 115 G N 2.512 111.310 108.800 -0.004 0.000 3.042 115 G HA2 0.512 4.472 3.960 -0.000 0.000 0.278 115 G HA3 0.512 4.472 3.960 -0.000 0.000 0.278 115 G C -0.506 174.433 174.900 0.065 0.000 1.371 115 G CA 0.188 45.378 45.100 0.151 0.000 1.009 115 G HN 0.621 nan 8.290 nan 0.000 0.523 116 D N -2.020 118.428 120.400 0.080 0.000 2.345 116 D HA 0.127 4.767 4.640 -0.000 0.000 0.290 116 D C -0.633 175.700 176.300 0.055 0.000 1.107 116 D CA 0.097 54.128 54.000 0.053 0.000 0.836 116 D CB 1.238 42.064 40.800 0.044 0.000 1.406 116 D HN 0.276 nan 8.370 nan 0.000 0.532 117 D N -0.332 120.106 120.400 0.063 0.000 2.677 117 D HA 0.310 4.950 4.640 -0.000 0.000 0.298 117 D C 1.347 177.678 176.300 0.050 0.000 1.250 117 D CA -0.649 53.384 54.000 0.056 0.000 0.888 117 D CB 1.542 42.371 40.800 0.047 0.000 1.397 117 D HN -0.150 nan 8.370 nan 0.000 0.461 118 L N 0.525 121.776 121.223 0.047 0.000 2.043 118 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 118 L C -0.780 176.094 176.870 0.007 0.000 1.075 118 L CA 1.383 56.245 54.840 0.038 0.000 0.752 118 L CB -1.304 40.767 42.059 0.019 0.000 0.891 118 L HN 0.371 nan 8.230 nan 0.000 0.432 119 P HA -0.116 nan 4.420 nan 0.000 0.228 119 P C 0.669 177.953 177.300 -0.026 0.000 1.151 119 P CA 1.122 64.221 63.100 -0.003 0.000 0.770 119 P CB -0.025 31.688 31.700 0.021 0.000 0.786 120 D N -1.312 119.078 120.400 -0.017 0.000 2.323 120 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 120 D C 1.735 177.903 176.300 -0.221 0.000 0.973 120 D CA 0.346 54.291 54.000 -0.092 0.000 0.874 120 D CB -0.254 40.598 40.800 0.086 0.000 0.930 120 D HN 0.097 nan 8.370 nan 0.000 0.521 121 L N 1.477 122.623 121.223 -0.128 0.000 2.046 121 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 121 L C -0.982 175.772 176.870 -0.193 0.000 1.077 121 L CA 1.871 56.625 54.840 -0.143 0.000 0.747 121 L CB -1.267 40.744 42.059 -0.079 0.000 0.896 121 L HN -0.087 nan 8.230 nan 0.000 0.432 122 P HA -0.109 nan 4.420 nan 0.000 0.218 122 P C 2.052 179.191 177.300 -0.268 0.000 1.149 122 P CA 1.195 64.183 63.100 -0.187 0.000 0.817 122 P CB 0.055 31.671 31.700 -0.140 0.000 0.785 123 V N -0.367 119.335 119.914 -0.353 0.000 2.283 123 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 123 V C 2.369 178.201 176.094 -0.437 0.000 1.039 123 V CA 1.429 63.452 62.300 -0.462 0.000 1.016 123 V CB -1.071 30.319 31.823 -0.721 0.000 0.650 123 V HN 0.026 nan 8.190 nan 0.000 0.449 124 I N -0.032 120.270 120.570 -0.446 0.000 2.185 124 I HA -0.334 3.836 4.170 -0.000 0.000 0.246 124 I C 2.657 178.604 176.117 -0.283 0.000 1.088 124 I CA 1.810 62.937 61.300 -0.289 0.000 1.347 124 I CB -0.412 37.461 38.000 -0.211 0.000 1.041 124 I HN 0.264 nan 8.210 nan 0.000 0.415 125 R N 0.024 120.365 120.500 -0.265 0.000 2.235 125 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 125 R C 2.100 178.287 176.300 -0.188 0.000 1.059 125 R CA 0.709 56.672 56.100 -0.229 0.000 0.997 125 R CB -0.068 30.132 30.300 -0.167 0.000 0.884 125 R HN 0.408 nan 8.270 nan 0.000 0.462 126 R N 0.030 120.374 120.500 -0.260 0.000 2.250 126 R HA 0.085 4.425 4.340 -0.000 0.000 0.194 126 R C 0.849 176.992 176.300 -0.261 0.000 0.927 126 R CA 0.113 55.992 56.100 -0.369 0.000 1.052 126 R CB 0.519 30.352 30.300 -0.778 0.000 1.055 126 R HN 0.016 nan 8.270 nan 0.000 0.537 127 V N -1.840 117.999 119.914 -0.125 0.000 3.264 127 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 127 V C 1.377 177.580 176.094 0.181 0.000 1.086 127 V CA 0.058 62.397 62.300 0.065 0.000 1.090 127 V CB 0.907 32.794 31.823 0.106 0.000 1.112 127 V HN 0.219 nan 8.190 nan 0.000 0.472 128 G N 0.459 109.347 108.800 0.146 0.000 2.422 128 G HA2 0.031 3.991 3.960 -0.000 0.000 0.218 128 G HA3 0.031 3.991 3.960 -0.000 0.000 0.218 128 G C 0.372 175.287 174.900 0.025 0.000 1.140 128 G CA 1.061 46.200 45.100 0.065 0.000 0.775 128 G HN 0.805 nan 8.290 nan 0.000 0.545 129 L N 1.099 122.418 121.223 0.161 0.000 2.492 129 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 129 L C -0.088 177.006 176.870 0.373 0.000 1.028 129 L CA -0.823 54.153 54.840 0.225 0.000 0.900 129 L CB 1.125 43.251 42.059 0.112 0.000 1.191 129 L HN -0.025 nan 8.230 nan 0.000 0.459 130 G N 4.800 113.926 108.800 0.542 0.000 2.415 130 G HA2 0.604 4.564 3.960 -0.000 0.000 0.317 130 G HA3 0.604 4.564 3.960 -0.000 0.000 0.317 130 G C -0.683 174.295 174.900 0.130 0.000 1.152 130 G CA -0.405 44.811 45.100 0.192 0.000 0.956 130 G HN 0.465 nan 8.290 nan 0.000 0.458 131 M N 1.232 120.919 119.600 0.145 0.000 2.644 131 M HA 0.689 5.169 4.480 -0.000 0.000 0.304 131 M C -0.155 176.153 176.300 0.014 0.000 1.215 131 M CA -0.779 54.580 55.300 0.099 0.000 0.871 131 M CB 2.761 35.480 32.600 0.199 0.000 1.740 131 M HN 0.546 nan 8.290 nan 0.000 0.464 132 A N 1.158 123.985 122.820 0.013 0.000 2.380 132 A HA 0.816 5.136 4.320 -0.000 0.000 0.315 132 A C -0.524 177.062 177.584 0.004 0.000 1.101 132 A CA -0.782 51.256 52.037 0.003 0.000 0.771 132 A CB 1.104 20.110 19.000 0.011 0.000 1.287 132 A HN 0.757 nan 8.150 nan 0.000 0.436 133 V N -0.482 119.432 119.914 -0.000 0.000 3.133 133 V HA 0.572 4.692 4.120 -0.000 0.000 0.305 133 V C 1.455 177.563 176.094 0.024 0.000 1.084 133 V CA 0.291 62.599 62.300 0.013 0.000 1.089 133 V CB 0.433 32.263 31.823 0.012 0.000 1.073 133 V HN 1.586 nan 8.190 nan 0.000 0.477 134 A N 2.396 125.234 122.820 0.029 0.000 1.978 134 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 134 A C 1.535 179.134 177.584 0.025 0.000 1.170 134 A CA 2.057 54.111 52.037 0.028 0.000 0.636 134 A CB -0.972 18.046 19.000 0.029 0.000 0.810 134 A HN 1.200 nan 8.150 nan 0.000 0.448 135 N N -0.500 118.215 118.700 0.024 0.000 2.275 135 N HA 0.416 5.156 4.740 -0.000 0.000 0.236 135 N C 0.185 175.711 175.510 0.026 0.000 1.154 135 N CA 0.365 53.429 53.050 0.023 0.000 0.866 135 N CB -0.622 37.876 38.487 0.019 0.000 1.093 135 N HN 0.361 nan 8.380 nan 0.000 0.515 136 A N 0.624 123.461 122.820 0.028 0.000 2.492 136 A HA 0.499 4.819 4.320 -0.000 0.000 0.236 136 A C 0.831 178.441 177.584 0.044 0.000 1.078 136 A CA 0.001 52.058 52.037 0.035 0.000 0.773 136 A CB -0.321 18.699 19.000 0.033 0.000 1.023 136 A HN 0.581 nan 8.150 nan 0.000 0.504 137 A N 1.165 124.018 122.820 0.054 0.000 2.587 137 A HA 0.333 4.653 4.320 -0.000 0.000 0.235 137 A C 1.634 179.273 177.584 0.093 0.000 1.044 137 A CA 0.548 52.628 52.037 0.072 0.000 0.754 137 A CB -0.329 18.722 19.000 0.085 0.000 0.968 137 A HN 2.029 nan 8.150 nan 0.000 0.509 138 S N 2.287 118.047 115.700 0.100 0.000 2.399 138 S HA -0.205 4.264 4.470 -0.000 0.000 0.231 138 S C 1.595 176.285 174.600 0.151 0.000 1.022 138 S CA 1.666 59.927 58.200 0.102 0.000 0.983 138 S CB -0.591 62.663 63.200 0.089 0.000 0.803 138 S HN 0.822 nan 8.310 nan 0.000 0.480 139 F N 2.524 122.502 119.950 0.047 0.000 2.171 139 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 139 F C 2.185 178.062 175.800 0.128 0.000 1.090 139 F CA 0.964 59.018 58.000 0.090 0.000 1.293 139 F CB -0.349 38.672 39.000 0.034 0.000 1.013 139 F HN 0.069 nan 8.300 nan 0.000 0.486 140 V N 0.657 120.653 119.914 0.137 0.000 2.323 140 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 140 V C 2.410 178.502 176.094 -0.004 0.000 1.041 140 V CA 2.012 64.333 62.300 0.036 0.000 1.025 140 V CB -0.679 31.178 31.823 0.055 0.000 0.656 140 V HN 0.228 nan 8.190 nan 0.000 0.451 141 R N 0.249 120.757 120.500 0.013 0.000 2.105 141 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 141 R C 2.212 178.480 176.300 -0.053 0.000 1.135 141 R CA 1.803 57.898 56.100 -0.009 0.000 0.967 141 R CB -0.377 29.928 30.300 0.009 0.000 0.861 141 R HN 0.620 nan 8.270 nan 0.000 0.442 142 E N -0.478 119.673 120.200 -0.082 0.000 2.204 142 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 142 E C 0.913 177.296 176.600 -0.361 0.000 0.989 142 E CA 0.992 57.272 56.400 -0.201 0.000 0.824 142 E CB 0.035 29.594 29.700 -0.235 0.000 0.756 142 E HN 0.530 nan 8.360 nan 0.000 0.477 143 H N -0.940 117.955 119.070 -0.291 0.000 2.594 143 H HA 0.358 4.914 4.556 -0.000 0.000 0.279 143 H C -0.187 174.991 175.328 -0.249 0.000 1.042 143 H CA 0.056 55.930 56.048 -0.290 0.000 1.177 143 H CB 0.736 30.265 29.762 -0.388 0.000 1.524 143 H HN 0.042 nan 8.280 nan 0.000 0.537 144 A N -0.707 122.040 122.820 -0.121 0.000 2.279 144 A HA 0.242 4.562 4.320 -0.000 0.000 0.303 144 A C 0.303 177.808 177.584 -0.133 0.000 1.108 144 A CA -0.485 51.455 52.037 -0.162 0.000 0.830 144 A CB 0.515 19.472 19.000 -0.071 0.000 1.106 144 A HN 0.558 nan 8.150 nan 0.000 0.493 145 H N 0.378 119.451 119.070 0.005 0.000 2.423 145 H HA 0.219 4.775 4.556 -0.000 0.000 0.297 145 H C 1.146 176.483 175.328 0.015 0.000 1.075 145 H CA 1.053 57.105 56.048 0.007 0.000 1.342 145 H CB 0.323 30.099 29.762 0.023 0.000 1.395 145 H HN 0.772 nan 8.280 nan 0.000 0.530 146 G N -0.626 108.255 108.800 0.134 0.000 2.677 146 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 146 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 146 G C -1.632 173.313 174.900 0.075 0.000 1.435 146 G CA -0.777 44.381 45.100 0.098 0.000 0.826 146 G HN 0.053 nan 8.290 nan 0.000 0.491 147 I N 1.126 121.733 120.570 0.062 0.000 2.498 147 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 147 I C 0.722 176.878 176.117 0.065 0.000 1.032 147 I CA -0.879 60.452 61.300 0.052 0.000 1.073 147 I CB 2.523 40.542 38.000 0.032 0.000 1.251 147 I HN 0.639 nan 8.210 nan 0.000 0.426 148 T N 1.715 116.312 114.554 0.071 0.000 2.918 148 T HA 0.246 4.596 4.350 -0.000 0.000 0.302 148 T C 1.173 175.909 174.700 0.060 0.000 1.045 148 T CA -0.564 61.584 62.100 0.081 0.000 1.114 148 T CB 1.440 70.365 68.868 0.094 0.000 0.965 148 T HN 0.462 nan 8.240 nan 0.000 0.540 149 R N 1.410 121.945 120.500 0.059 0.000 2.066 149 R HA 0.137 4.477 4.340 -0.000 0.000 0.232 149 R C 1.395 177.721 176.300 0.044 0.000 1.131 149 R CA 1.117 57.245 56.100 0.046 0.000 0.955 149 R CB -1.413 28.914 30.300 0.044 0.000 0.851 149 R HN 0.921 nan 8.270 nan 0.000 0.432 150 A N 1.681 124.532 122.820 0.052 0.000 2.407 150 A HA 0.130 4.450 4.320 -0.000 0.000 0.248 150 A C -0.011 177.599 177.584 0.042 0.000 1.082 150 A CA -0.154 51.911 52.037 0.047 0.000 0.785 150 A CB 0.258 19.292 19.000 0.056 0.000 1.020 150 A HN 0.292 nan 8.150 nan 0.000 0.489 151 Q N 0.407 120.228 119.800 0.034 0.000 2.368 151 Q HA 0.402 4.742 4.340 -0.000 0.000 0.237 151 Q C 0.839 176.857 176.000 0.031 0.000 0.987 151 Q CA 0.079 55.899 55.803 0.029 0.000 0.896 151 Q CB 0.632 29.383 28.738 0.022 0.000 1.241 151 Q HN 0.911 nan 8.270 nan 0.000 0.485 152 G N -0.493 108.323 108.800 0.026 0.000 2.414 152 G HA2 0.280 4.240 3.960 -0.000 0.000 0.236 152 G HA3 0.280 4.240 3.960 -0.000 0.000 0.236 152 G C 0.866 175.780 174.900 0.024 0.000 1.293 152 G CA 0.202 45.318 45.100 0.027 0.000 0.869 152 G HN 0.863 nan 8.290 nan 0.000 0.556 153 G N 1.085 109.903 108.800 0.030 0.000 2.184 153 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 153 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 153 G C 0.508 175.425 174.900 0.029 0.000 0.975 153 G CA 0.690 45.804 45.100 0.024 0.000 0.642 153 G HN 0.767 nan 8.290 nan 0.000 0.536 154 E N -0.422 119.798 120.200 0.033 0.000 2.989 154 E HA 0.456 4.806 4.350 -0.000 0.000 0.207 154 E C 1.305 177.929 176.600 0.040 0.000 0.989 154 E CA 0.075 56.494 56.400 0.032 0.000 1.186 154 E CB 0.345 30.060 29.700 0.026 0.000 1.141 154 E HN 1.293 nan 8.360 nan 0.000 0.454 155 G N 1.011 109.841 108.800 0.050 0.000 2.157 155 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.239 155 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.239 155 G C 1.086 176.037 174.900 0.084 0.000 0.982 155 G CA 0.198 45.334 45.100 0.060 0.000 0.650 155 G HN 0.454 nan 8.290 nan 0.000 0.527 156 A N 0.281 123.151 122.820 0.083 0.000 1.908 156 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 156 A C 2.821 180.506 177.584 0.168 0.000 1.181 156 A CA 2.783 54.882 52.037 0.103 0.000 0.627 156 A CB -0.812 18.230 19.000 0.069 0.000 0.818 156 A HN 1.824 nan 8.150 nan 0.000 0.445 157 A N -0.280 122.644 122.820 0.173 0.000 1.898 157 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 157 A C 2.154 179.924 177.584 0.311 0.000 1.181 157 A CA 2.061 54.279 52.037 0.303 0.000 0.620 157 A CB -0.446 18.647 19.000 0.156 0.000 0.819 157 A HN 0.468 nan 8.150 nan 0.000 0.442 158 R N 0.545 121.150 120.500 0.175 0.000 2.096 158 R HA -0.195 4.144 4.340 -0.000 0.000 0.240 158 R C 2.054 178.452 176.300 0.162 0.000 1.139 158 R CA 2.363 58.548 56.100 0.141 0.000 0.952 158 R CB -0.737 29.616 30.300 0.089 0.000 0.854 158 R HN 0.701 nan 8.270 nan 0.000 0.436 159 E N -1.182 119.119 120.200 0.168 0.000 2.051 159 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 159 E C 1.820 178.539 176.600 0.198 0.000 0.991 159 E CA 1.456 57.949 56.400 0.155 0.000 0.799 159 E CB -0.369 29.415 29.700 0.140 0.000 0.748 159 E HN 0.407 nan 8.360 nan 0.000 0.449 160 F N 1.079 121.085 119.950 0.092 0.000 2.095 160 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 160 F C 2.271 178.125 175.800 0.090 0.000 1.104 160 F CA 1.614 59.665 58.000 0.085 0.000 1.232 160 F CB -0.595 38.468 39.000 0.105 0.000 0.987 160 F HN 0.174 nan 8.300 nan 0.000 0.475 161 C N 0.846 120.254 119.300 0.180 0.000 2.413 161 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 161 C C 2.685 177.659 174.990 -0.028 0.000 1.248 161 C CA 1.477 60.523 59.018 0.048 0.000 1.742 161 C CB -1.237 26.596 27.740 0.154 0.000 2.017 161 C HN 0.533 nan 8.230 nan 0.000 0.481 162 E N 0.220 120.432 120.200 0.020 0.000 2.150 162 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 162 E C 2.146 178.726 176.600 -0.033 0.000 0.985 162 E CA 0.612 57.011 56.400 -0.002 0.000 0.814 162 E CB -0.275 29.450 29.700 0.041 0.000 0.752 162 E HN 0.627 nan 8.360 nan 0.000 0.466 163 L N 0.950 122.149 121.223 -0.040 0.000 2.012 163 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 163 L C 2.311 179.115 176.870 -0.109 0.000 1.073 163 L CA 1.346 56.150 54.840 -0.060 0.000 0.748 163 L CB -0.141 41.889 42.059 -0.049 0.000 0.891 163 L HN 0.171 nan 8.230 nan 0.000 0.431 164 I N -0.604 119.853 120.570 -0.188 0.000 2.252 164 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 164 I C 2.435 178.487 176.117 -0.108 0.000 1.102 164 I CA 0.971 62.163 61.300 -0.180 0.000 1.385 164 I CB -0.172 37.669 38.000 -0.266 0.000 1.064 164 I HN 0.249 nan 8.210 nan 0.000 0.414 165 L N -0.168 120.999 121.223 -0.093 0.000 2.012 165 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 165 L C 2.774 179.602 176.870 -0.069 0.000 1.073 165 L CA 1.596 56.392 54.840 -0.074 0.000 0.748 165 L CB -0.603 41.411 42.059 -0.076 0.000 0.891 165 L HN 0.241 nan 8.230 nan 0.000 0.431 166 S N -0.459 115.202 115.700 -0.065 0.000 2.356 166 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 166 S C 2.147 176.722 174.600 -0.041 0.000 1.032 166 S CA 1.302 59.473 58.200 -0.049 0.000 1.005 166 S CB -0.189 62.992 63.200 -0.031 0.000 0.867 166 S HN 0.441 nan 8.310 nan 0.000 0.449 167 A N 0.664 123.456 122.820 -0.047 0.000 1.940 167 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 167 A C 1.995 179.556 177.584 -0.038 0.000 1.176 167 A CA 1.652 53.664 52.037 -0.042 0.000 0.631 167 A CB -0.569 18.400 19.000 -0.052 0.000 0.814 167 A HN 0.755 nan 8.150 nan 0.000 0.446 168 Q N -1.574 118.200 119.800 -0.043 0.000 2.320 168 Q HA 0.304 4.644 4.340 -0.000 0.000 0.201 168 Q C 0.841 176.822 176.000 -0.031 0.000 0.910 168 Q CA 0.227 56.009 55.803 -0.036 0.000 0.946 168 Q CB 0.218 28.933 28.738 -0.038 0.000 1.062 168 Q HN 0.854 nan 8.270 nan 0.000 0.503 169 G N 1.926 110.706 108.800 -0.033 0.000 2.198 169 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 169 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 169 G C 0.257 175.137 174.900 -0.034 0.000 1.042 169 G CA 0.333 45.416 45.100 -0.029 0.000 0.791 169 G HN 0.326 nan 8.290 nan 0.000 0.502 170 N N -0.964 117.708 118.700 -0.047 0.000 2.159 170 N HA 0.162 4.902 4.740 -0.000 0.000 0.217 170 N C 1.799 177.258 175.510 -0.085 0.000 1.223 170 N CA 0.139 53.158 53.050 -0.052 0.000 0.896 170 N CB 0.290 38.751 38.487 -0.043 0.000 1.064 170 N HN 0.357 nan 8.380 nan 0.000 0.518 171 L N 1.640 122.794 121.223 -0.114 0.000 2.109 171 L HA 0.097 4.436 4.340 -0.000 0.000 0.207 171 L C 1.876 178.577 176.870 -0.280 0.000 1.086 171 L CA 1.732 56.434 54.840 -0.230 0.000 0.760 171 L CB -0.195 41.737 42.059 -0.211 0.000 0.910 171 L HN 0.055 nan 8.230 nan 0.000 0.437 172 E N -0.481 119.653 120.200 -0.110 0.000 2.077 172 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 172 E C 2.079 178.682 176.600 0.006 0.000 0.989 172 E CA 1.203 57.593 56.400 -0.015 0.000 0.800 172 E CB -0.214 29.495 29.700 0.015 0.000 0.746 172 E HN 0.620 nan 8.360 nan 0.000 0.452 173 A N 1.109 123.916 122.820 -0.022 0.000 2.014 173 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 173 A C 2.291 179.871 177.584 -0.006 0.000 1.163 173 A CA 1.240 53.272 52.037 -0.009 0.000 0.652 173 A CB -0.265 18.724 19.000 -0.018 0.000 0.808 173 A HN 0.270 nan 8.150 nan 0.000 0.449 174 A N -0.769 122.032 122.820 -0.031 0.000 1.930 174 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 174 A C 1.866 179.544 177.584 0.157 0.000 1.175 174 A CA 1.508 53.552 52.037 0.012 0.000 0.627 174 A CB -0.902 18.076 19.000 -0.038 0.000 0.815 174 A HN 0.738 nan 8.150 nan 0.000 0.443 175 H N -1.143 117.996 119.070 0.115 0.000 2.495 175 H HA -0.002 4.554 4.556 -0.000 0.000 0.287 175 H C 2.289 177.700 175.328 0.138 0.000 1.033 175 H CA 0.642 56.793 56.048 0.172 0.000 1.307 175 H CB 0.249 30.072 29.762 0.102 0.000 1.401 175 H HN 0.482 nan 8.280 nan 0.000 0.555 176 S N 0.045 115.841 115.700 0.161 0.000 2.383 176 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 176 S C 2.355 176.941 174.600 -0.024 0.000 1.026 176 S CA 0.758 58.997 58.200 0.065 0.000 0.981 176 S CB -0.061 63.155 63.200 0.027 0.000 0.818 176 S HN 0.178 nan 8.310 nan 0.000 0.472 177 V N 0.290 120.121 119.914 -0.139 0.000 2.439 177 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 177 V C 1.314 177.141 176.094 -0.445 0.000 1.074 177 V CA 1.653 63.733 62.300 -0.367 0.000 1.076 177 V CB -0.984 30.462 31.823 -0.628 0.000 0.664 177 V HN 0.586 nan 8.190 nan 0.000 0.461 178 Y N -1.865 118.456 120.300 0.035 0.000 2.524 178 Y HA 0.405 4.955 4.550 -0.000 0.000 0.266 178 Y C 1.353 177.259 175.900 0.010 0.000 1.180 178 Y CA -0.214 57.898 58.100 0.019 0.000 1.244 178 Y CB 0.351 38.822 38.460 0.018 0.000 1.125 178 Y HN 0.117 nan 8.280 nan 0.000 0.524 179 L N -0.608 120.669 121.223 0.090 0.000 2.781 179 L HA 0.247 4.587 4.340 -0.000 0.000 0.245 179 L C 0.829 177.716 176.870 0.029 0.000 1.118 179 L CA -0.023 54.854 54.840 0.061 0.000 0.918 179 L CB -0.020 42.076 42.059 0.061 0.000 1.246 179 L HN 0.053 nan 8.230 nan 0.000 0.526 180 E N 0.000 120.205 120.200 0.008 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 180 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440