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 3pgc_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.327 176.600 -0.456 0.000 1.382 4 E CA 0.000 56.243 56.400 -0.262 0.000 0.976 4 E CB 0.000 29.613 29.700 -0.146 0.000 0.812 5 H N 0.764 119.782 119.070 -0.087 0.000 2.731 5 H HA 0.624 5.179 4.556 -0.001 0.000 0.368 5 H C -0.700 174.509 175.328 -0.199 0.000 1.168 5 H CA -0.737 55.187 56.048 -0.206 0.000 1.181 5 H CB 2.174 31.830 29.762 -0.177 0.000 1.743 5 H HN 0.165 nan 8.280 nan 0.000 0.547 6 V N 3.320 123.128 119.914 -0.178 0.000 2.524 6 V HA 0.281 4.401 4.120 -0.001 0.000 0.297 6 V C 0.007 176.018 176.094 -0.138 0.000 1.035 6 V CA -0.547 61.678 62.300 -0.126 0.000 0.867 6 V CB 1.763 33.521 31.823 -0.108 0.000 1.004 6 V HN 0.523 nan 8.190 nan 0.000 0.426 7 I N 5.887 126.449 120.570 -0.012 0.000 2.328 7 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 7 I C -0.480 175.617 176.117 -0.033 0.000 1.012 7 I CA -0.219 61.123 61.300 0.069 0.000 1.195 7 I CB 1.241 39.372 38.000 0.219 0.000 1.350 7 I HN 0.450 nan 8.210 nan 0.000 0.464 8 I N 6.202 126.710 120.570 -0.103 0.000 2.321 8 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 8 I C 0.246 176.049 176.117 -0.523 0.000 0.998 8 I CA -0.501 60.661 61.300 -0.229 0.000 1.227 8 I CB 1.472 39.378 38.000 -0.157 0.000 1.368 8 I HN 0.595 nan 8.210 nan 0.000 0.466 9 Q N 6.456 125.814 119.800 -0.735 0.000 2.389 9 Q HA 0.526 4.865 4.340 -0.001 0.000 0.244 9 Q C -0.909 174.715 176.000 -0.627 0.000 1.056 9 Q CA -0.517 54.627 55.803 -1.099 0.000 0.908 9 Q CB 0.904 29.043 28.738 -0.998 0.000 1.273 9 Q HN 0.783 nan 8.270 nan 0.000 0.471 10 A N 5.027 127.505 122.820 -0.571 0.000 2.303 10 A HA 0.526 4.845 4.320 -0.001 0.000 0.320 10 A C -1.013 176.372 177.584 -0.331 0.000 1.192 10 A CA -0.664 51.183 52.037 -0.316 0.000 0.821 10 A CB 0.931 19.848 19.000 -0.139 0.000 1.188 10 A HN 0.847 nan 8.150 nan 0.000 0.492 11 E N 1.225 121.324 120.200 -0.168 0.000 2.288 11 E HA 0.685 5.035 4.350 -0.001 0.000 0.268 11 E C -1.298 175.380 176.600 0.129 0.000 0.885 11 E CA -0.555 55.801 56.400 -0.073 0.000 0.767 11 E CB 2.440 32.156 29.700 0.026 0.000 1.220 11 E HN 0.647 nan 8.360 nan 0.000 0.427 12 F N -0.102 119.915 119.950 0.111 0.000 2.662 12 F HA 0.674 5.200 4.527 -0.001 0.000 0.312 12 F C -2.049 173.852 175.800 0.169 0.000 1.113 12 F CA -1.348 56.723 58.000 0.118 0.000 0.951 12 F CB 1.190 40.249 39.000 0.097 0.000 1.344 12 F HN 0.466 nan 8.300 nan 0.000 0.462 13 Y N 2.390 122.980 120.300 0.484 0.000 2.433 13 Y HA 0.699 5.248 4.550 -0.001 0.000 0.337 13 Y C -2.041 174.023 175.900 0.273 0.000 1.026 13 Y CA -1.158 57.147 58.100 0.342 0.000 1.037 13 Y CB 1.962 40.520 38.460 0.164 0.000 1.245 13 Y HN 0.936 nan 8.280 nan 0.000 0.443 14 L N 6.336 127.486 121.223 -0.122 0.000 2.341 14 L HA 0.631 4.970 4.340 -0.001 0.000 0.278 14 L C -1.620 175.183 176.870 -0.112 0.000 1.005 14 L CA -0.298 54.484 54.840 -0.095 0.000 0.818 14 L CB 1.346 43.298 42.059 -0.179 0.000 1.259 14 L HN 0.662 nan 8.230 nan 0.000 0.418 15 N N 4.143 122.867 118.700 0.039 0.000 2.272 15 N HA 0.566 5.306 4.740 -0.001 0.000 0.305 15 N C -2.062 173.465 175.510 0.027 0.000 1.103 15 N CA -1.360 51.733 53.050 0.071 0.000 0.791 15 N CB 2.025 40.603 38.487 0.150 0.000 1.356 15 N HN 0.411 nan 8.380 nan 0.000 0.486 16 P HA 0.110 nan 4.420 nan 0.000 0.236 16 P C -0.118 177.198 177.300 0.026 0.000 1.177 16 P CA 0.584 63.698 63.100 0.024 0.000 0.773 16 P CB 0.410 32.103 31.700 -0.011 0.000 0.878 17 D N 0.310 120.717 120.400 0.013 0.000 2.265 17 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 17 D C 0.377 176.668 176.300 -0.015 0.000 0.977 17 D CA 0.657 54.668 54.000 0.018 0.000 0.871 17 D CB -0.603 40.220 40.800 0.039 0.000 0.925 17 D HN 0.240 nan 8.370 nan 0.000 0.485 18 Q N -0.550 119.214 119.800 -0.059 0.000 2.463 18 Q HA -0.170 4.169 4.340 -0.001 0.000 0.299 18 Q C -0.894 174.947 176.000 -0.265 0.000 1.353 18 Q CA 0.534 56.282 55.803 -0.092 0.000 0.828 18 Q CB -2.314 26.496 28.738 0.119 0.000 1.157 18 Q HN 0.435 nan 8.270 nan 0.000 0.436 19 S N -1.251 114.184 115.700 -0.441 0.000 2.482 19 S HA 0.865 5.335 4.470 -0.001 0.000 0.303 19 S C 0.288 174.627 174.600 -0.435 0.000 1.091 19 S CA -0.219 57.810 58.200 -0.285 0.000 1.057 19 S CB 2.456 65.633 63.200 -0.040 0.000 1.031 19 S HN 0.417 nan 8.310 nan 0.000 0.485 20 G N 0.310 108.965 108.800 -0.242 0.000 2.537 20 G HA2 0.664 4.623 3.960 -0.001 0.000 0.308 20 G HA3 0.664 4.623 3.960 -0.001 0.000 0.308 20 G C -1.487 173.161 174.900 -0.419 0.000 1.237 20 G CA -0.807 44.186 45.100 -0.178 0.000 0.968 20 G HN 0.842 nan 8.290 nan 0.000 0.481 21 E N -0.676 119.078 120.200 -0.744 0.000 2.356 21 E HA 0.625 4.974 4.350 -0.001 0.000 0.275 21 E C -2.238 174.240 176.600 -0.203 0.000 0.904 21 E CA -0.819 55.229 56.400 -0.587 0.000 0.757 21 E CB 2.523 31.577 29.700 -1.076 0.000 1.232 21 E HN 0.287 nan 8.360 nan 0.000 0.442 22 F N 4.825 124.687 119.950 -0.146 0.000 2.585 22 F HA 0.522 5.048 4.527 -0.001 0.000 0.319 22 F C -1.564 174.196 175.800 -0.066 0.000 1.165 22 F CA -0.469 57.495 58.000 -0.060 0.000 0.949 22 F CB 1.409 40.430 39.000 0.036 0.000 1.218 22 F HN 0.575 nan 8.300 nan 0.000 0.453 23 M N 4.298 123.645 119.600 -0.420 0.000 2.644 23 M HA 0.672 5.151 4.480 -0.001 0.000 0.273 23 M C -2.361 173.616 176.300 -0.538 0.000 1.253 23 M CA -0.645 54.431 55.300 -0.374 0.000 0.852 23 M CB 1.860 34.376 32.600 -0.140 0.000 1.708 23 M HN 0.260 nan 8.290 nan 0.000 0.471 24 F N 0.883 120.336 119.950 -0.828 0.000 2.495 24 F HA 0.624 5.150 4.527 -0.001 0.000 0.327 24 F C -0.471 175.211 175.800 -0.196 0.000 1.103 24 F CA -0.368 57.330 58.000 -0.503 0.000 0.949 24 F CB 1.485 40.187 39.000 -0.497 0.000 1.142 24 F HN 0.710 nan 8.300 nan 0.000 0.457 25 D N 3.543 123.946 120.400 0.005 0.000 2.278 25 D HA 0.225 4.864 4.640 -0.001 0.000 0.245 25 D C -1.673 174.742 176.300 0.191 0.000 1.052 25 D CA -0.258 53.796 54.000 0.090 0.000 0.834 25 D CB 1.517 42.322 40.800 0.008 0.000 1.194 25 D HN 0.378 nan 8.370 nan 0.000 0.481 26 F N 3.547 123.551 119.950 0.090 0.000 2.460 26 F HA 0.196 4.723 4.527 -0.001 0.000 0.341 26 F C 0.051 175.900 175.800 0.083 0.000 1.130 26 F CA -0.654 57.394 58.000 0.080 0.000 0.962 26 F CB 0.765 39.802 39.000 0.063 0.000 1.171 26 F HN 0.259 nan 8.300 nan 0.000 0.436 27 D N 4.629 124.834 120.400 -0.326 0.000 2.733 27 D HA -0.216 4.423 4.640 -0.001 0.000 0.232 27 D C 1.248 177.558 176.300 0.017 0.000 1.161 27 D CA 1.820 55.708 54.000 -0.186 0.000 0.653 27 D CB -1.101 39.563 40.800 -0.227 0.000 1.052 27 D HN 1.216 nan 8.370 nan 0.000 0.424 28 G N -0.887 107.948 108.800 0.058 0.000 2.194 28 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.236 28 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.236 28 G C -0.202 174.801 174.900 0.172 0.000 0.987 28 G CA 0.225 45.393 45.100 0.112 0.000 0.635 28 G HN 0.447 nan 8.290 nan 0.000 0.520 29 D N 0.668 121.189 120.400 0.202 0.000 2.192 29 D HA 0.394 5.034 4.640 -0.001 0.000 0.246 29 D C 0.064 176.515 176.300 0.251 0.000 1.042 29 D CA -0.390 53.745 54.000 0.226 0.000 0.847 29 D CB 1.624 42.571 40.800 0.246 0.000 1.186 29 D HN 0.431 nan 8.370 nan 0.000 0.461 30 E N 2.442 122.782 120.200 0.233 0.000 2.299 30 E HA 0.052 4.402 4.350 -0.001 0.000 0.272 30 E C 0.716 177.517 176.600 0.336 0.000 1.043 30 E CA -0.238 56.299 56.400 0.228 0.000 0.895 30 E CB 0.645 30.465 29.700 0.201 0.000 1.011 30 E HN 0.431 nan 8.360 nan 0.000 0.432 31 I N 4.994 125.771 120.570 0.344 0.000 2.277 31 I HA -0.008 4.162 4.170 -0.001 0.000 0.243 31 I C 0.582 177.098 176.117 0.664 0.000 1.094 31 I CA 0.782 62.410 61.300 0.547 0.000 1.393 31 I CB -0.103 38.189 38.000 0.485 0.000 1.078 31 I HN 0.520 nan 8.210 nan 0.000 0.417 32 F N -0.654 119.407 119.950 0.186 0.000 2.900 32 F HA 0.477 5.003 4.527 -0.001 0.000 0.321 32 F C -0.949 174.858 175.800 0.012 0.000 1.160 32 F CA -1.246 56.715 58.000 -0.065 0.000 0.890 32 F CB 0.822 39.417 39.000 -0.676 0.000 1.334 32 F HN -0.034 nan 8.300 nan 0.000 0.459 33 H N -0.759 118.334 119.070 0.037 0.000 2.966 33 H HA 0.785 5.341 4.556 -0.001 0.000 0.330 33 H C -2.113 173.342 175.328 0.211 0.000 1.292 33 H CA -1.144 54.908 56.048 0.007 0.000 1.127 33 H CB 1.393 31.154 29.762 -0.001 0.000 1.863 33 H HN 0.696 nan 8.280 nan 0.000 0.543 34 V N 1.987 122.045 119.914 0.241 0.000 2.370 34 V HA 0.063 4.183 4.120 -0.001 0.000 0.283 34 V C 0.140 176.353 176.094 0.198 0.000 1.023 34 V CA -0.611 61.765 62.300 0.127 0.000 0.857 34 V CB 1.048 32.963 31.823 0.152 0.000 0.985 34 V HN 0.746 nan 8.190 nan 0.000 0.443 35 D N 5.512 125.962 120.400 0.085 0.000 2.358 35 D HA 0.070 4.709 4.640 -0.001 0.000 0.258 35 D C 1.003 177.368 176.300 0.108 0.000 1.223 35 D CA -0.176 53.914 54.000 0.150 0.000 0.886 35 D CB 1.185 42.038 40.800 0.089 0.000 1.120 35 D HN 0.303 nan 8.370 nan 0.000 0.482 36 M N 3.585 123.255 119.600 0.117 0.000 2.099 36 M HA -0.097 4.382 4.480 -0.001 0.000 0.262 36 M C 2.095 178.439 176.300 0.073 0.000 1.067 36 M CA 0.998 56.352 55.300 0.089 0.000 1.124 36 M CB -1.535 31.121 32.600 0.092 0.000 1.353 36 M HN 0.547 nan 8.290 nan 0.000 0.410 37 A N 0.445 123.310 122.820 0.074 0.000 1.873 37 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 37 A C 2.283 179.898 177.584 0.051 0.000 1.193 37 A CA 1.871 53.946 52.037 0.062 0.000 0.629 37 A CB -0.613 18.426 19.000 0.064 0.000 0.826 37 A HN 0.484 nan 8.150 nan 0.000 0.447 38 K N -1.095 119.336 120.400 0.051 0.000 2.426 38 K HA 0.063 4.383 4.320 -0.001 0.000 0.193 38 K C -0.440 176.178 176.600 0.029 0.000 1.028 38 K CA 0.300 56.609 56.287 0.038 0.000 1.047 38 K CB 0.112 32.634 32.500 0.036 0.000 0.821 38 K HN 0.459 nan 8.250 nan 0.000 0.513 39 K N 1.887 122.307 120.400 0.034 0.000 3.148 39 K HA -0.219 4.100 4.320 -0.001 0.000 0.267 39 K C -0.677 175.931 176.600 0.013 0.000 0.996 39 K CA 1.048 57.350 56.287 0.024 0.000 0.737 39 K CB -1.523 30.988 32.500 0.018 0.000 1.308 39 K HN 0.518 nan 8.250 nan 0.000 0.470 40 E N -1.455 118.751 120.200 0.010 0.000 2.429 40 E HA 0.412 4.761 4.350 -0.001 0.000 0.276 40 E C -1.029 175.541 176.600 -0.050 0.000 0.953 40 E CA -1.180 55.215 56.400 -0.010 0.000 0.787 40 E CB 1.586 31.284 29.700 -0.005 0.000 1.307 40 E HN -0.029 nan 8.360 nan 0.000 0.458 41 T N 1.194 115.695 114.554 -0.089 0.000 2.780 41 T HA 0.330 4.679 4.350 -0.001 0.000 0.294 41 T C -0.399 174.113 174.700 -0.314 0.000 0.949 41 T CA -0.449 61.507 62.100 -0.242 0.000 1.074 41 T CB 0.741 69.382 68.868 -0.379 0.000 0.910 41 T HN 0.298 nan 8.240 nan 0.000 0.501 42 V N 4.370 124.031 119.914 -0.423 0.000 2.334 42 V HA 0.335 4.454 4.120 -0.001 0.000 0.281 42 V C -0.568 175.362 176.094 -0.274 0.000 1.016 42 V CA -1.235 60.870 62.300 -0.325 0.000 0.832 42 V CB 0.626 32.218 31.823 -0.385 0.000 0.999 42 V HN 0.850 nan 8.190 nan 0.000 0.439 43 W N 3.611 124.925 121.300 0.024 0.000 2.261 43 W HA 0.493 5.152 4.660 -0.001 0.000 0.323 43 W C 1.464 177.992 176.519 0.014 0.000 1.243 43 W CA -0.515 56.894 57.345 0.107 0.000 1.210 43 W CB 0.588 30.095 29.460 0.078 0.000 1.149 43 W HN 0.471 nan 8.180 nan 0.000 0.562 44 R N 1.550 122.212 120.500 0.269 0.000 2.115 44 R HA 0.066 4.405 4.340 -0.001 0.000 0.230 44 R C -0.128 176.061 176.300 -0.185 0.000 1.111 44 R CA 1.378 57.523 56.100 0.076 0.000 0.976 44 R CB -0.362 30.039 30.300 0.169 0.000 0.870 44 R HN 0.521 nan 8.270 nan 0.000 0.445 45 L N 0.977 121.856 121.223 -0.573 0.000 2.381 45 L HA 0.289 4.628 4.340 -0.001 0.000 0.274 45 L C 0.813 177.413 176.870 -0.450 0.000 0.988 45 L CA -0.714 53.745 54.840 -0.636 0.000 0.824 45 L CB 2.099 43.569 42.059 -0.983 0.000 1.263 45 L HN 0.142 nan 8.230 nan 0.000 0.410 46 E N 1.196 121.273 120.200 -0.206 0.000 2.219 46 E HA -0.270 4.080 4.350 -0.001 0.000 0.198 46 E C 1.053 177.560 176.600 -0.156 0.000 0.998 46 E CA 1.830 58.163 56.400 -0.111 0.000 0.818 46 E CB -0.015 29.639 29.700 -0.077 0.000 0.741 46 E HN 0.713 nan 8.360 nan 0.000 0.477 47 E N 0.151 120.261 120.200 -0.149 0.000 2.097 47 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 47 E C 1.682 178.303 176.600 0.035 0.000 1.000 47 E CA 1.428 57.801 56.400 -0.046 0.000 0.804 47 E CB -0.363 29.399 29.700 0.103 0.000 0.740 47 E HN 0.291 nan 8.360 nan 0.000 0.454 48 F N 0.702 120.575 119.950 -0.128 0.000 2.154 48 F HA -0.096 4.430 4.527 -0.001 0.000 0.301 48 F C 2.518 177.832 175.800 -0.811 0.000 1.087 48 F CA 1.316 59.167 58.000 -0.248 0.000 1.274 48 F CB -1.481 37.458 39.000 -0.103 0.000 1.009 48 F HN 0.097 nan 8.300 nan 0.000 0.485 49 G N -0.843 107.464 108.800 -0.822 0.000 2.559 49 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 49 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 49 G C 1.869 176.404 174.900 -0.608 0.000 1.126 49 G CA 0.234 44.690 45.100 -1.073 0.000 0.778 49 G HN 0.223 nan 8.290 nan 0.000 0.543 50 R N -0.978 119.161 120.500 -0.601 0.000 2.193 50 R HA 0.148 4.487 4.340 -0.001 0.000 0.213 50 R C 1.430 177.275 176.300 -0.758 0.000 1.055 50 R CA 0.785 56.461 56.100 -0.707 0.000 0.995 50 R CB -0.137 29.611 30.300 -0.920 0.000 0.893 50 R HN 0.475 nan 8.270 nan 0.000 0.459 51 F N -1.594 118.191 119.950 -0.275 0.000 2.694 51 F HA 0.443 4.969 4.527 -0.001 0.000 0.292 51 F C 0.623 176.280 175.800 -0.239 0.000 1.121 51 F CA -0.278 57.588 58.000 -0.224 0.000 1.352 51 F CB 0.391 39.266 39.000 -0.209 0.000 1.107 51 F HN -0.139 nan 8.300 nan 0.000 0.597 52 A N -0.171 122.507 122.820 -0.236 0.000 2.498 52 A HA 0.757 5.076 4.320 -0.001 0.000 0.298 52 A C -0.531 176.995 177.584 -0.097 0.000 1.075 52 A CA -0.306 51.628 52.037 -0.173 0.000 0.714 52 A CB 1.160 20.072 19.000 -0.146 0.000 1.299 52 A HN 0.062 nan 8.150 nan 0.000 0.407 53 S N -0.141 115.643 115.700 0.140 0.000 2.570 53 S HA 0.848 5.317 4.470 -0.001 0.000 0.286 53 S C -1.127 173.624 174.600 0.253 0.000 1.099 53 S CA -0.548 57.804 58.200 0.253 0.000 0.913 53 S CB 1.548 64.802 63.200 0.090 0.000 1.085 53 S HN 1.544 nan 8.310 nan 0.000 0.480 54 F N 1.297 121.224 119.950 -0.039 0.000 2.653 54 F HA 0.382 4.909 4.527 -0.001 0.000 0.327 54 F C -0.445 175.255 175.800 -0.166 0.000 1.195 54 F CA -0.485 57.391 58.000 -0.207 0.000 0.993 54 F CB 1.490 40.129 39.000 -0.603 0.000 1.259 54 F HN 0.659 nan 8.300 nan 0.000 0.478 55 E N 5.089 124.971 120.200 -0.530 0.000 2.562 55 E HA 0.019 4.369 4.350 -0.001 0.000 0.241 55 E C 0.952 177.366 176.600 -0.311 0.000 1.136 55 E CA 0.540 56.718 56.400 -0.369 0.000 0.952 55 E CB 1.072 30.553 29.700 -0.365 0.000 0.975 55 E HN 0.800 nan 8.360 nan 0.000 0.494 56 A N 4.487 127.278 122.820 -0.049 0.000 1.940 56 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 56 A C 1.918 179.476 177.584 -0.042 0.000 1.176 56 A CA 1.098 53.160 52.037 0.042 0.000 0.631 56 A CB -0.133 18.883 19.000 0.027 0.000 0.814 56 A HN 0.505 nan 8.150 nan 0.000 0.446 57 Q N -0.638 119.117 119.800 -0.075 0.000 2.308 57 Q HA -0.176 4.163 4.340 -0.001 0.000 0.209 57 Q C 2.103 178.046 176.000 -0.094 0.000 0.985 57 Q CA 1.286 57.047 55.803 -0.070 0.000 0.881 57 Q CB -0.544 28.156 28.738 -0.063 0.000 0.917 57 Q HN 0.728 nan 8.270 nan 0.000 0.443 58 G N 0.633 109.344 108.800 -0.149 0.000 2.446 58 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 58 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 58 G C 1.512 176.321 174.900 -0.152 0.000 1.168 58 G CA 1.067 46.077 45.100 -0.150 0.000 0.771 58 G HN 0.462 nan 8.290 nan 0.000 0.551 59 A N 0.575 123.227 122.820 -0.279 0.000 1.933 59 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 59 A C 2.365 179.863 177.584 -0.144 0.000 1.175 59 A CA 1.135 52.868 52.037 -0.505 0.000 0.628 59 A CB -0.302 18.195 19.000 -0.839 0.000 0.814 59 A HN 0.298 nan 8.150 nan 0.000 0.444 60 L N -0.778 120.400 121.223 -0.075 0.000 2.083 60 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 60 L C 2.998 179.868 176.870 -0.000 0.000 1.083 60 L CA 1.952 56.786 54.840 -0.011 0.000 0.752 60 L CB -1.568 40.487 42.059 -0.006 0.000 0.899 60 L HN 0.485 nan 8.230 nan 0.000 0.433 61 A N -0.002 122.811 122.820 -0.013 0.000 1.930 61 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 61 A C 2.065 179.666 177.584 0.029 0.000 1.175 61 A CA 1.544 53.583 52.037 0.003 0.000 0.627 61 A CB -0.449 18.549 19.000 -0.002 0.000 0.815 61 A HN 0.394 nan 8.150 nan 0.000 0.443 62 N N 0.377 119.109 118.700 0.054 0.000 2.084 62 N HA -0.099 4.640 4.740 -0.001 0.000 0.190 62 N C 1.489 177.067 175.510 0.113 0.000 1.030 62 N CA 1.341 54.463 53.050 0.120 0.000 0.849 62 N CB -0.346 38.289 38.487 0.248 0.000 1.012 62 N HN 0.353 nan 8.380 nan 0.000 0.423 63 I N 1.065 121.704 120.570 0.116 0.000 2.335 63 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 63 I C 2.110 178.222 176.117 -0.008 0.000 1.129 63 I CA 0.769 62.134 61.300 0.109 0.000 1.402 63 I CB -1.502 36.586 38.000 0.147 0.000 1.069 63 I HN 0.046 nan 8.210 nan 0.000 0.424 64 A N 0.447 123.258 122.820 -0.016 0.000 1.898 64 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 64 A C 2.569 180.109 177.584 -0.074 0.000 1.181 64 A CA 1.530 53.528 52.037 -0.066 0.000 0.620 64 A CB -0.850 18.131 19.000 -0.032 0.000 0.819 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 V N 0.748 120.648 119.914 -0.024 0.000 2.307 65 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 65 V C 2.180 178.263 176.094 -0.019 0.000 1.045 65 V CA 2.258 64.551 62.300 -0.013 0.000 1.024 65 V CB -0.794 31.041 31.823 0.020 0.000 0.651 65 V HN 0.521 nan 8.190 nan 0.000 0.449 66 D N -0.010 120.393 120.400 0.006 0.000 2.133 66 D HA -0.238 4.401 4.640 -0.001 0.000 0.195 66 D C 2.109 178.385 176.300 -0.040 0.000 0.997 66 D CA 1.788 55.806 54.000 0.031 0.000 0.840 66 D CB -0.194 40.676 40.800 0.117 0.000 0.947 66 D HN 0.472 nan 8.370 nan 0.000 0.452 67 K N 0.942 121.201 120.400 -0.234 0.000 2.009 67 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 67 K C 2.122 178.604 176.600 -0.197 0.000 1.049 67 K CA 1.519 57.528 56.287 -0.463 0.000 0.929 67 K CB -0.140 31.825 32.500 -0.892 0.000 0.714 67 K HN 0.013 nan 8.250 nan 0.000 0.440 68 A N 1.669 124.407 122.820 -0.137 0.000 1.892 68 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 68 A C 1.841 179.402 177.584 -0.039 0.000 1.188 68 A CA 2.098 54.094 52.037 -0.069 0.000 0.631 68 A CB -0.841 18.130 19.000 -0.049 0.000 0.822 68 A HN 0.472 nan 8.150 nan 0.000 0.447 69 N N -0.366 118.317 118.700 -0.028 0.000 2.188 69 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 69 N C 1.563 177.073 175.510 -0.000 0.000 1.018 69 N CA 1.427 54.472 53.050 -0.009 0.000 0.858 69 N CB -0.598 37.891 38.487 0.004 0.000 0.989 69 N HN 0.452 nan 8.380 nan 0.000 0.426 70 L N 1.618 122.850 121.223 0.016 0.000 2.046 70 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 70 L C 2.186 179.070 176.870 0.024 0.000 1.077 70 L CA 1.796 56.664 54.840 0.045 0.000 0.747 70 L CB -0.633 41.498 42.059 0.120 0.000 0.896 70 L HN 0.004 nan 8.230 nan 0.000 0.432 71 E N 0.113 120.320 120.200 0.012 0.000 2.047 71 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 71 E C 2.103 178.691 176.600 -0.020 0.000 0.987 71 E CA 1.888 58.295 56.400 0.011 0.000 0.799 71 E CB -0.465 29.245 29.700 0.015 0.000 0.752 71 E HN 0.600 nan 8.360 nan 0.000 0.449 72 I N 0.042 120.597 120.570 -0.024 0.000 2.118 72 I HA -0.323 3.846 4.170 -0.001 0.000 0.241 72 I C 2.361 178.439 176.117 -0.065 0.000 1.070 72 I CA 1.247 62.524 61.300 -0.039 0.000 1.327 72 I CB -0.323 37.660 38.000 -0.027 0.000 1.034 72 I HN 0.246 nan 8.210 nan 0.000 0.405 73 M N -0.160 119.410 119.600 -0.051 0.000 2.175 73 M HA -0.145 4.334 4.480 -0.001 0.000 0.264 73 M C 2.432 178.671 176.300 -0.102 0.000 1.063 73 M CA 1.816 57.079 55.300 -0.062 0.000 1.119 73 M CB -1.426 31.154 32.600 -0.033 0.000 1.377 73 M HN 0.264 nan 8.290 nan 0.000 0.415 74 T N 0.245 114.738 114.554 -0.102 0.000 2.720 74 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 74 T C 1.914 176.360 174.700 -0.424 0.000 1.037 74 T CA 1.631 63.635 62.100 -0.160 0.000 1.144 74 T CB -0.106 68.725 68.868 -0.061 0.000 0.864 74 T HN 0.383 nan 8.240 nan 0.000 0.444 75 K N 0.857 120.995 120.400 -0.437 0.000 2.001 75 K HA -0.019 4.300 4.320 -0.001 0.000 0.208 75 K C 2.573 178.936 176.600 -0.395 0.000 1.048 75 K CA 0.904 56.809 56.287 -0.636 0.000 0.932 75 K CB -0.121 32.206 32.500 -0.289 0.000 0.715 75 K HN 0.076 nan 8.250 nan 0.000 0.437 76 R N 0.664 121.035 120.500 -0.214 0.000 2.139 76 R HA -0.134 4.206 4.340 -0.001 0.000 0.243 76 R C 2.027 178.248 176.300 -0.131 0.000 1.145 76 R CA 2.037 58.057 56.100 -0.134 0.000 0.976 76 R CB -0.281 29.967 30.300 -0.086 0.000 0.866 76 R HN 0.342 nan 8.270 nan 0.000 0.449 77 S N -0.114 115.491 115.700 -0.158 0.000 2.561 77 S HA -0.069 4.400 4.470 -0.001 0.000 0.225 77 S C 0.538 175.075 174.600 -0.106 0.000 0.977 77 S CA 0.636 58.771 58.200 -0.109 0.000 0.926 77 S CB -0.065 63.084 63.200 -0.085 0.000 0.769 77 S HN 0.560 nan 8.310 nan 0.000 0.533 78 N N 0.766 119.350 118.700 -0.193 0.000 2.783 78 N HA -0.240 4.499 4.740 -0.001 0.000 0.247 78 N C -0.971 174.572 175.510 0.055 0.000 1.089 78 N CA 0.841 53.840 53.050 -0.084 0.000 0.690 78 N CB -2.644 35.863 38.487 0.033 0.000 0.991 78 N HN 0.642 nan 8.380 nan 0.000 0.552 79 Y N -3.044 117.255 120.300 -0.002 0.000 3.234 79 Y HA -0.284 4.266 4.550 -0.001 0.000 0.207 79 Y C 0.379 176.275 175.900 -0.006 0.000 1.316 79 Y CA 1.011 59.109 58.100 -0.004 0.000 1.309 79 Y CB -2.456 36.000 38.460 -0.007 0.000 1.408 79 Y HN 0.224 nan 8.280 nan 0.000 0.544 80 T N 2.501 117.084 114.554 0.048 0.000 2.729 80 T HA 0.441 4.790 4.350 -0.001 0.000 0.296 80 T C -1.566 173.152 174.700 0.030 0.000 0.928 80 T CA -1.064 61.057 62.100 0.035 0.000 1.045 80 T CB 0.981 69.853 68.868 0.008 0.000 0.902 80 T HN 0.053 nan 8.240 nan 0.000 0.500 81 P HA 0.436 nan 4.420 nan 0.000 0.282 81 P C -0.053 177.259 177.300 0.020 0.000 1.259 81 P CA -0.953 62.162 63.100 0.024 0.000 0.826 81 P CB 0.775 32.483 31.700 0.013 0.000 1.064 82 I N 0.563 121.147 120.570 0.023 0.000 2.692 82 I HA 0.022 4.192 4.170 -0.001 0.000 0.284 82 I C -0.068 176.076 176.117 0.044 0.000 1.159 82 I CA 0.353 61.673 61.300 0.033 0.000 1.423 82 I CB 0.549 38.572 38.000 0.039 0.000 1.380 82 I HN 0.284 nan 8.210 nan 0.000 0.580 83 T N 6.929 121.512 114.554 0.048 0.000 2.780 83 T HA 0.165 4.514 4.350 -0.001 0.000 0.294 83 T C 0.034 174.791 174.700 0.095 0.000 0.949 83 T CA -0.528 61.607 62.100 0.058 0.000 1.074 83 T CB 0.046 68.940 68.868 0.043 0.000 0.910 83 T HN 0.490 nan 8.240 nan 0.000 0.501 84 N N 2.524 121.299 118.700 0.125 0.000 2.454 84 N HA 0.112 4.851 4.740 -0.001 0.000 0.260 84 N C -0.704 174.909 175.510 0.172 0.000 1.218 84 N CA 0.082 53.258 53.050 0.209 0.000 0.904 84 N CB 0.819 39.450 38.487 0.240 0.000 1.065 84 N HN 0.271 nan 8.380 nan 0.000 0.462 85 V N 5.485 125.511 119.914 0.187 0.000 2.349 85 V HA 0.291 4.410 4.120 -0.001 0.000 0.284 85 V C -1.988 174.097 176.094 -0.016 0.000 1.014 85 V CA -1.563 60.785 62.300 0.080 0.000 0.826 85 V CB 1.849 33.699 31.823 0.045 0.000 1.009 85 V HN 0.554 nan 8.190 nan 0.000 0.431 86 P HA 0.322 nan 4.420 nan 0.000 0.275 86 P C -2.755 174.414 177.300 -0.218 0.000 1.228 86 P CA -1.701 61.274 63.100 -0.208 0.000 0.786 86 P CB 0.756 32.419 31.700 -0.062 0.000 0.927 87 P HA 0.285 nan 4.420 nan 0.000 0.281 87 P C -0.449 176.718 177.300 -0.222 0.000 1.249 87 P CA -0.260 62.675 63.100 -0.276 0.000 0.810 87 P CB 0.903 32.253 31.700 -0.583 0.000 1.008 88 E N 0.360 120.447 120.200 -0.189 0.000 2.289 88 E HA 0.324 4.673 4.350 -0.001 0.000 0.278 88 E C -0.611 175.839 176.600 -0.249 0.000 1.032 88 E CA -0.618 55.680 56.400 -0.170 0.000 0.854 88 E CB 0.858 30.490 29.700 -0.114 0.000 1.046 88 E HN 0.160 nan 8.360 nan 0.000 0.409 89 V N 2.991 122.785 119.914 -0.199 0.000 2.459 89 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 89 V C -0.012 176.029 176.094 -0.089 0.000 1.029 89 V CA -0.567 61.606 62.300 -0.212 0.000 0.874 89 V CB 1.846 33.530 31.823 -0.231 0.000 0.985 89 V HN 0.700 nan 8.190 nan 0.000 0.438 90 T N 3.906 118.447 114.554 -0.021 0.000 2.916 90 T HA 0.688 5.037 4.350 -0.001 0.000 0.298 90 T C -1.284 173.484 174.700 0.114 0.000 1.031 90 T CA -0.362 61.790 62.100 0.086 0.000 0.993 90 T CB 1.689 70.661 68.868 0.173 0.000 1.045 90 T HN 0.352 nan 8.240 nan 0.000 0.454 91 V N 6.597 126.582 119.914 0.119 0.000 2.459 91 V HA 0.770 4.889 4.120 -0.001 0.000 0.295 91 V C 0.083 176.272 176.094 0.157 0.000 1.029 91 V CA -0.571 61.811 62.300 0.137 0.000 0.874 91 V CB 0.967 32.881 31.823 0.151 0.000 0.985 91 V HN 0.934 nan 8.190 nan 0.000 0.438 92 L N 2.584 123.871 121.223 0.107 0.000 2.669 92 L HA 0.958 5.297 4.340 -0.001 0.000 0.255 92 L C -0.472 176.388 176.870 -0.016 0.000 1.123 92 L CA -0.777 54.115 54.840 0.087 0.000 0.941 92 L CB 2.363 44.491 42.059 0.115 0.000 1.552 92 L HN 0.587 nan 8.230 nan 0.000 0.394 93 T N -3.349 111.216 114.554 0.018 0.000 2.932 93 T HA 0.366 4.715 4.350 -0.001 0.000 0.289 93 T C 0.453 175.187 174.700 0.055 0.000 1.039 93 T CA -0.619 61.481 62.100 0.000 0.000 1.024 93 T CB 1.602 70.486 68.868 0.027 0.000 1.090 93 T HN 0.648 nan 8.240 nan 0.000 0.496 94 N N 1.091 119.824 118.700 0.055 0.000 2.037 94 N HA -0.072 4.667 4.740 -0.001 0.000 0.196 94 N C 0.600 176.133 175.510 0.038 0.000 1.034 94 N CA 1.591 54.667 53.050 0.044 0.000 0.861 94 N CB -0.307 38.193 38.487 0.020 0.000 1.039 94 N HN 0.837 nan 8.380 nan 0.000 0.427 95 S N -1.081 114.645 115.700 0.043 0.000 2.697 95 S HA 0.659 5.128 4.470 -0.001 0.000 0.289 95 S C -2.893 171.758 174.600 0.084 0.000 1.149 95 S CA -1.453 56.776 58.200 0.048 0.000 0.850 95 S CB 1.877 65.092 63.200 0.024 0.000 1.151 95 S HN -0.085 nan 8.310 nan 0.000 0.491 96 P HA 0.278 nan 4.420 nan 0.000 0.271 96 P C -0.846 176.544 177.300 0.149 0.000 1.218 96 P CA -0.421 62.755 63.100 0.127 0.000 0.780 96 P CB 0.444 32.203 31.700 0.097 0.000 0.901 97 V N 2.887 122.947 119.914 0.243 0.000 2.383 97 V HA 0.321 4.441 4.120 -0.001 0.000 0.275 97 V C -0.272 176.026 176.094 0.339 0.000 1.036 97 V CA -0.427 62.050 62.300 0.295 0.000 0.889 97 V CB 0.449 32.595 31.823 0.538 0.000 0.985 97 V HN 0.631 nan 8.190 nan 0.000 0.459 98 E N 6.844 127.149 120.200 0.177 0.000 2.187 98 E HA 0.456 4.805 4.350 -0.001 0.000 0.268 98 E C -0.838 175.748 176.600 -0.023 0.000 0.896 98 E CA -0.982 55.507 56.400 0.148 0.000 0.766 98 E CB 2.057 31.814 29.700 0.095 0.000 1.142 98 E HN 0.676 nan 8.360 nan 0.000 0.408 99 L N 2.216 123.353 121.223 -0.142 0.000 2.653 99 L HA -0.086 4.254 4.340 -0.001 0.000 0.288 99 L C 1.653 178.435 176.870 -0.148 0.000 1.243 99 L CA 1.677 56.354 54.840 -0.271 0.000 0.906 99 L CB -0.459 41.420 42.059 -0.301 0.000 1.154 99 L HN 1.100 nan 8.230 nan 0.000 0.498 100 R N 0.371 120.778 120.500 -0.156 0.000 3.653 100 R HA -0.170 4.169 4.340 -0.001 0.000 0.485 100 R C 0.309 176.540 176.300 -0.115 0.000 0.840 100 R CA 1.303 57.335 56.100 -0.114 0.000 1.409 100 R CB -2.887 27.366 30.300 -0.077 0.000 2.089 100 R HN 0.887 nan 8.270 nan 0.000 0.482 101 E N 1.556 121.678 120.200 -0.131 0.000 2.115 101 E HA 0.613 4.962 4.350 -0.001 0.000 0.282 101 E C -2.399 174.071 176.600 -0.216 0.000 0.987 101 E CA -1.788 54.532 56.400 -0.132 0.000 0.797 101 E CB 0.716 30.363 29.700 -0.087 0.000 1.086 101 E HN 0.477 nan 8.360 nan 0.000 0.397 102 P HA 0.033 nan 4.420 nan 0.000 0.260 102 P C -0.581 176.538 177.300 -0.301 0.000 1.185 102 P CA 0.221 63.158 63.100 -0.271 0.000 0.763 102 P CB 0.462 32.061 31.700 -0.168 0.000 0.776 103 N N 2.177 120.574 118.700 -0.505 0.000 3.002 103 N HA 0.558 5.298 4.740 -0.001 0.000 0.331 103 N C -1.569 173.826 175.510 -0.193 0.000 1.384 103 N CA -0.628 52.202 53.050 -0.366 0.000 0.780 103 N CB 1.701 39.931 38.487 -0.428 0.000 1.492 103 N HN -0.069 nan 8.380 nan 0.000 0.608 104 V N 1.554 121.497 119.914 0.049 0.000 2.686 104 V HA 0.450 4.570 4.120 -0.001 0.000 0.306 104 V C -0.199 175.939 176.094 0.074 0.000 1.065 104 V CA -0.713 61.659 62.300 0.120 0.000 0.894 104 V CB 1.875 33.732 31.823 0.056 0.000 1.004 104 V HN 0.462 nan 8.190 nan 0.000 0.424 105 L N 5.317 126.405 121.223 -0.225 0.000 2.350 105 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 105 L C -0.550 176.266 176.870 -0.090 0.000 1.099 105 L CA -0.115 54.444 54.840 -0.469 0.000 0.808 105 L CB 1.094 42.503 42.059 -1.084 0.000 1.149 105 L HN 0.485 nan 8.230 nan 0.000 0.442 106 I N 2.408 123.039 120.570 0.101 0.000 2.436 106 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 106 I C -0.709 175.580 176.117 0.286 0.000 1.010 106 I CA -0.435 60.993 61.300 0.213 0.000 1.098 106 I CB 2.030 40.145 38.000 0.193 0.000 1.266 106 I HN 0.513 nan 8.210 nan 0.000 0.434 107 c N 7.352 126.104 118.600 0.255 0.000 2.251 107 c HA 0.480 5.049 4.570 -0.001 0.000 0.323 107 c C -0.358 173.736 174.090 0.008 0.000 1.241 107 c CA -0.500 55.826 56.329 -0.004 0.000 1.601 107 c CB -0.426 41.816 42.510 -0.446 0.000 2.251 107 c HN 0.602 nan 8.230 nan 0.000 0.488 108 F N 7.613 127.466 119.950 -0.162 0.000 2.385 108 F HA 0.717 5.244 4.527 -0.001 0.000 0.360 108 F C -0.447 175.178 175.800 -0.291 0.000 1.122 108 F CA -1.224 56.593 58.000 -0.304 0.000 1.090 108 F CB 0.520 39.411 39.000 -0.182 0.000 1.150 108 F HN 0.475 nan 8.300 nan 0.000 0.472 109 I N 5.941 126.034 120.570 -0.794 0.000 2.389 109 I HA 0.339 4.508 4.170 -0.001 0.000 0.288 109 I C -0.948 174.756 176.117 -0.687 0.000 0.999 109 I CA -0.424 60.463 61.300 -0.689 0.000 1.129 109 I CB 1.603 39.264 38.000 -0.566 0.000 1.288 109 I HN 0.449 nan 8.210 nan 0.000 0.444 110 D N 5.303 125.372 120.400 -0.551 0.000 2.645 110 D HA 0.379 5.019 4.640 -0.001 0.000 0.228 110 D C -0.842 175.450 176.300 -0.013 0.000 1.148 110 D CA -0.611 53.164 54.000 -0.375 0.000 0.860 110 D CB 1.660 42.052 40.800 -0.680 0.000 1.548 110 D HN 0.384 nan 8.370 nan 0.000 0.460 111 K N 1.337 121.747 120.400 0.018 0.000 3.239 111 K HA -0.187 4.133 4.320 -0.001 0.000 0.270 111 K C -0.855 175.779 176.600 0.056 0.000 1.049 111 K CA 0.600 56.879 56.287 -0.013 0.000 0.769 111 K CB -1.790 30.688 32.500 -0.037 0.000 1.305 111 K HN 0.381 nan 8.250 nan 0.000 0.469 112 F N -2.639 117.246 119.950 -0.107 0.000 2.603 112 F HA 0.839 5.365 4.527 -0.001 0.000 0.317 112 F C -0.292 175.534 175.800 0.043 0.000 1.066 112 F CA -1.002 56.912 58.000 -0.143 0.000 0.941 112 F CB 2.430 41.218 39.000 -0.353 0.000 1.291 112 F HN -0.143 nan 8.300 nan 0.000 0.472 113 T N 2.288 116.937 114.554 0.159 0.000 2.957 113 T HA 0.501 4.851 4.350 -0.001 0.000 0.336 113 T C -3.176 171.727 174.700 0.338 0.000 1.462 113 T CA -1.220 60.995 62.100 0.193 0.000 1.073 113 T CB 2.133 71.074 68.868 0.121 0.000 1.319 113 T HN 0.642 nan 8.240 nan 0.000 0.485 114 P HA 0.365 nan 4.420 nan 0.000 0.276 114 P C -2.677 174.473 177.300 -0.250 0.000 1.261 114 P CA -1.600 61.474 63.100 -0.044 0.000 0.800 114 P CB -0.224 31.449 31.700 -0.044 0.000 1.066 115 P HA 0.087 nan 4.420 nan 0.000 0.235 115 P C -0.724 175.834 177.300 -1.236 0.000 1.765 115 P CA 0.328 62.484 63.100 -1.573 0.000 1.034 115 P CB -0.381 29.750 31.700 -2.615 0.000 1.984 116 V N 2.580 122.202 119.914 -0.486 0.000 2.668 116 V HA 0.441 4.560 4.120 -0.001 0.000 0.304 116 V C 0.010 175.956 176.094 -0.247 0.000 1.071 116 V CA -0.847 61.246 62.300 -0.345 0.000 0.894 116 V CB 2.644 34.125 31.823 -0.571 0.000 1.008 116 V HN 0.231 nan 8.190 nan 0.000 0.425 117 V N 1.174 121.069 119.914 -0.032 0.000 2.851 117 V HA 0.669 4.788 4.120 -0.001 0.000 0.307 117 V C -0.894 175.109 176.094 -0.152 0.000 1.129 117 V CA -0.874 61.326 62.300 -0.167 0.000 0.932 117 V CB 2.210 33.914 31.823 -0.198 0.000 1.024 117 V HN 0.724 nan 8.190 nan 0.000 0.426 118 N N 2.189 120.761 118.700 -0.213 0.000 2.439 118 N HA 0.603 5.343 4.740 -0.001 0.000 0.249 118 N C -0.987 174.374 175.510 -0.248 0.000 1.003 118 N CA -0.146 52.801 53.050 -0.171 0.000 0.942 118 N CB 1.485 39.893 38.487 -0.131 0.000 1.115 118 N HN 0.724 nan 8.380 nan 0.000 0.505 119 V N 3.119 122.848 119.914 -0.308 0.000 2.409 119 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 119 V C -0.380 175.472 176.094 -0.402 0.000 1.020 119 V CA -0.552 61.432 62.300 -0.527 0.000 0.848 119 V CB 1.514 32.664 31.823 -1.121 0.000 0.990 119 V HN 0.729 nan 8.190 nan 0.000 0.430 120 T N 2.672 117.012 114.554 -0.357 0.000 2.848 120 T HA 0.484 4.833 4.350 -0.001 0.000 0.285 120 T C -0.849 173.727 174.700 -0.208 0.000 0.995 120 T CA -0.507 61.478 62.100 -0.193 0.000 0.970 120 T CB 1.070 69.889 68.868 -0.082 0.000 0.976 120 T HN 0.526 nan 8.240 nan 0.000 0.441 121 W N 2.232 123.510 121.300 -0.037 0.000 2.316 121 W HA 0.644 5.303 4.660 -0.001 0.000 0.321 121 W C -0.493 176.034 176.519 0.013 0.000 1.203 121 W CA -0.935 56.407 57.345 -0.004 0.000 1.214 121 W CB 0.855 30.332 29.460 0.029 0.000 1.169 121 W HN 0.397 nan 8.180 nan 0.000 0.561 122 L N 3.758 125.183 121.223 0.338 0.000 2.404 122 L HA 0.432 4.771 4.340 -0.001 0.000 0.272 122 L C -0.063 176.867 176.870 0.100 0.000 0.980 122 L CA -0.933 54.008 54.840 0.168 0.000 0.836 122 L CB 1.588 43.703 42.059 0.093 0.000 1.238 122 L HN 0.338 nan 8.230 nan 0.000 0.408 123 R N 4.017 124.506 120.500 -0.019 0.000 2.207 123 R HA 0.281 4.620 4.340 -0.001 0.000 0.334 123 R C -0.224 175.947 176.300 -0.215 0.000 1.013 123 R CA -0.260 55.647 56.100 -0.322 0.000 0.858 123 R CB 0.377 30.518 30.300 -0.266 0.000 1.094 123 R HN 0.719 nan 8.270 nan 0.000 0.457 124 N N 3.410 121.962 118.700 -0.246 0.000 2.735 124 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 124 N C 0.588 176.074 175.510 -0.041 0.000 1.083 124 N CA 1.482 54.466 53.050 -0.110 0.000 0.703 124 N CB -1.234 37.196 38.487 -0.095 0.000 1.005 124 N HN 1.074 nan 8.380 nan 0.000 0.550 125 G N -2.916 105.872 108.800 -0.019 0.000 2.205 125 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.261 125 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.261 125 G C 0.165 175.073 174.900 0.013 0.000 0.980 125 G CA 1.527 46.635 45.100 0.012 0.000 0.632 125 G HN 1.050 nan 8.290 nan 0.000 0.533 126 K N 0.471 120.874 120.400 0.006 0.000 2.164 126 K HA 0.836 5.155 4.320 -0.001 0.000 0.258 126 K C -2.823 173.800 176.600 0.037 0.000 0.951 126 K CA -1.496 54.801 56.287 0.017 0.000 0.844 126 K CB 1.000 33.506 32.500 0.010 0.000 1.099 126 K HN 0.120 nan 8.250 nan 0.000 0.435 127 P HA 0.198 nan 4.420 nan 0.000 0.271 127 P C -0.687 176.663 177.300 0.084 0.000 1.233 127 P CA -0.435 62.707 63.100 0.070 0.000 0.764 127 P CB 0.746 32.478 31.700 0.054 0.000 0.825 128 V N 4.005 123.995 119.914 0.127 0.000 2.498 128 V HA 0.386 4.506 4.120 -0.001 0.000 0.279 128 V C 0.707 176.882 176.094 0.135 0.000 1.048 128 V CA 0.032 62.405 62.300 0.121 0.000 0.967 128 V CB 0.843 32.745 31.823 0.131 0.000 0.988 128 V HN 0.680 nan 8.190 nan 0.000 0.473 129 T N -0.051 114.562 114.554 0.099 0.000 3.428 129 T HA 0.516 4.866 4.350 -0.001 0.000 0.301 129 T C -0.406 174.338 174.700 0.075 0.000 1.323 129 T CA -0.514 61.646 62.100 0.101 0.000 1.647 129 T CB 0.276 69.197 68.868 0.089 0.000 0.871 129 T HN 0.635 nan 8.240 nan 0.000 0.627 130 T N 0.385 114.979 114.554 0.067 0.000 3.767 130 T HA 0.573 4.923 4.350 -0.001 0.000 0.360 130 T C 1.013 175.735 174.700 0.037 0.000 1.181 130 T CA -0.074 62.055 62.100 0.048 0.000 1.110 130 T CB 0.935 69.825 68.868 0.038 0.000 1.201 130 T HN 1.142 nan 8.240 nan 0.000 0.474 131 G N 1.781 110.601 108.800 0.033 0.000 2.253 131 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.251 131 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.251 131 G C 0.414 175.328 174.900 0.024 0.000 0.998 131 G CA 0.420 45.531 45.100 0.017 0.000 0.621 131 G HN 1.860 nan 8.290 nan 0.000 0.524 132 V N 0.343 120.288 119.914 0.051 0.000 2.963 132 V HA 0.759 4.878 4.120 -0.001 0.000 0.306 132 V C 0.374 176.558 176.094 0.150 0.000 1.077 132 V CA 0.665 63.029 62.300 0.105 0.000 1.124 132 V CB 1.468 33.424 31.823 0.222 0.000 0.987 132 V HN 1.954 nan 8.190 nan 0.000 0.487 133 S N 2.603 118.431 115.700 0.214 0.000 2.671 133 S HA 0.843 5.313 4.470 -0.001 0.000 0.277 133 S C -0.901 173.823 174.600 0.207 0.000 1.165 133 S CA -0.251 58.059 58.200 0.182 0.000 0.822 133 S CB 2.238 65.514 63.200 0.128 0.000 1.150 133 S HN 1.465 nan 8.310 nan 0.000 0.479 134 E N -0.488 119.764 120.200 0.086 0.000 2.407 134 E HA 0.562 4.911 4.350 -0.001 0.000 0.279 134 E C -1.020 175.577 176.600 -0.005 0.000 1.012 134 E CA -1.070 55.249 56.400 -0.136 0.000 0.800 134 E CB 1.285 30.562 29.700 -0.704 0.000 1.276 134 E HN 0.798 nan 8.360 nan 0.000 0.452 135 T N -1.503 113.054 114.554 0.006 0.000 2.912 135 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 135 T C 0.991 175.596 174.700 -0.158 0.000 0.989 135 T CA -0.224 61.898 62.100 0.037 0.000 0.995 135 T CB 1.136 70.130 68.868 0.210 0.000 1.077 135 T HN 0.713 nan 8.240 nan 0.000 0.531 136 V N -1.389 118.414 119.914 -0.185 0.000 3.698 136 V HA 0.515 4.635 4.120 -0.001 0.000 0.280 136 V C 0.005 175.993 176.094 -0.176 0.000 0.995 136 V CA -1.126 61.017 62.300 -0.262 0.000 1.000 136 V CB -0.592 31.038 31.823 -0.320 0.000 1.248 136 V HN 0.730 nan 8.190 nan 0.000 0.429 137 F N 1.385 121.388 119.950 0.088 0.000 2.472 137 F HA 0.536 5.063 4.527 -0.001 0.000 0.364 137 F C 0.389 176.345 175.800 0.261 0.000 1.090 137 F CA -0.144 57.956 58.000 0.166 0.000 1.188 137 F CB 0.223 39.233 39.000 0.018 0.000 1.105 137 F HN 0.261 nan 8.300 nan 0.000 0.536 138 L N 6.138 127.600 121.223 0.398 0.000 2.325 138 L HA 0.459 4.799 4.340 -0.001 0.000 0.279 138 L C -2.115 174.909 176.870 0.256 0.000 1.054 138 L CA -2.166 52.855 54.840 0.301 0.000 0.804 138 L CB 1.330 43.556 42.059 0.278 0.000 1.200 138 L HN 0.334 nan 8.230 nan 0.000 0.436 139 P HA 0.336 nan 4.420 nan 0.000 0.274 139 P C -1.171 176.075 177.300 -0.090 0.000 1.237 139 P CA -0.492 62.581 63.100 -0.045 0.000 0.793 139 P CB 1.044 32.731 31.700 -0.022 0.000 0.977 140 R N 0.281 120.661 120.500 -0.200 0.000 2.740 140 R HA 0.203 4.543 4.340 -0.001 0.000 0.273 140 R C 1.043 177.208 176.300 -0.224 0.000 0.998 140 R CA -0.726 55.273 56.100 -0.168 0.000 0.900 140 R CB 1.052 31.242 30.300 -0.183 0.000 1.223 140 R HN 0.319 nan 8.270 nan 0.000 0.466 141 E N 1.517 121.594 120.200 -0.206 0.000 2.147 141 E HA -0.216 4.133 4.350 -0.001 0.000 0.199 141 E C 0.639 176.901 176.600 -0.563 0.000 1.005 141 E CA 2.021 58.248 56.400 -0.290 0.000 0.810 141 E CB 0.021 29.605 29.700 -0.194 0.000 0.736 141 E HN 0.634 nan 8.360 nan 0.000 0.460 142 D N -1.598 118.541 120.400 -0.435 0.000 2.328 142 D HA -0.097 4.543 4.640 -0.001 0.000 0.226 142 D C -0.021 176.017 176.300 -0.437 0.000 1.066 142 D CA 0.124 53.858 54.000 -0.443 0.000 0.861 142 D CB -0.341 40.323 40.800 -0.227 0.000 0.912 142 D HN 0.153 nan 8.370 nan 0.000 0.521 143 H N -1.466 117.459 119.070 -0.242 0.000 3.080 143 H HA -0.153 4.402 4.556 -0.001 0.000 0.254 143 H C 0.162 175.165 175.328 -0.540 0.000 1.179 143 H CA 0.578 56.414 56.048 -0.354 0.000 1.144 143 H CB -2.167 27.457 29.762 -0.230 0.000 1.261 143 H HN 0.333 nan 8.280 nan 0.000 0.333 144 L N -0.784 120.189 121.223 -0.417 0.000 2.567 144 L HA 0.513 4.853 4.340 -0.001 0.000 0.238 144 L C 0.829 177.218 176.870 -0.801 0.000 1.168 144 L CA -0.484 54.062 54.840 -0.490 0.000 0.817 144 L CB 0.380 42.286 42.059 -0.255 0.000 1.409 144 L HN -0.150 nan 8.230 nan 0.000 0.502 145 F N -0.998 118.647 119.950 -0.508 0.000 2.618 145 F HA 0.674 5.200 4.527 -0.001 0.000 0.332 145 F C 0.002 175.532 175.800 -0.451 0.000 1.061 145 F CA -0.772 56.921 58.000 -0.513 0.000 0.974 145 F CB 1.581 40.175 39.000 -0.676 0.000 1.310 145 F HN 0.343 nan 8.300 nan 0.000 0.491 146 R N 0.805 121.358 120.500 0.088 0.000 2.781 146 R HA 0.814 5.153 4.340 -0.001 0.000 0.269 146 R C -1.964 174.458 176.300 0.204 0.000 1.025 146 R CA -1.147 55.053 56.100 0.167 0.000 0.914 146 R CB 2.726 33.044 30.300 0.030 0.000 1.236 146 R HN 0.694 nan 8.270 nan 0.000 0.465 147 K N 1.120 121.518 120.400 -0.003 0.000 2.572 147 K HA 0.394 4.713 4.320 -0.001 0.000 0.263 147 K C -2.002 174.459 176.600 -0.231 0.000 0.932 147 K CA -0.606 55.660 56.287 -0.035 0.000 0.838 147 K CB 1.781 34.264 32.500 -0.028 0.000 1.366 147 K HN 0.442 nan 8.250 nan 0.000 0.425 148 F N 2.078 122.041 119.950 0.022 0.000 2.482 148 F HA 0.408 4.934 4.527 -0.001 0.000 0.331 148 F C -0.062 175.564 175.800 -0.291 0.000 1.115 148 F CA -0.597 57.335 58.000 -0.115 0.000 0.955 148 F CB 1.526 40.398 39.000 -0.212 0.000 1.136 148 F HN 0.455 nan 8.300 nan 0.000 0.452 149 H N 1.518 120.481 119.070 -0.180 0.000 2.492 149 H HA 0.533 5.089 4.556 -0.001 0.000 0.345 149 H C -1.334 173.984 175.328 -0.017 0.000 1.136 149 H CA -0.811 55.216 56.048 -0.034 0.000 1.202 149 H CB 1.212 30.976 29.762 0.004 0.000 1.524 149 H HN 0.451 nan 8.280 nan 0.000 0.506 150 Y N 1.569 122.149 120.300 0.467 0.000 2.446 150 Y HA 0.443 4.993 4.550 -0.001 0.000 0.345 150 Y C -0.913 174.967 175.900 -0.033 0.000 0.984 150 Y CA -1.128 57.114 58.100 0.236 0.000 1.058 150 Y CB 1.758 40.273 38.460 0.092 0.000 1.220 150 Y HN 0.380 nan 8.280 nan 0.000 0.455 151 L N 5.591 126.651 121.223 -0.271 0.000 2.446 151 L HA 0.661 5.001 4.340 -0.001 0.000 0.268 151 L C -3.040 173.659 176.870 -0.285 0.000 0.975 151 L CA -2.484 52.028 54.840 -0.547 0.000 0.848 151 L CB 1.669 42.888 42.059 -1.400 0.000 1.225 151 L HN 0.264 nan 8.230 nan 0.000 0.410 152 P HA 0.425 nan 4.420 nan 0.000 0.271 152 P C -1.389 175.969 177.300 0.095 0.000 1.218 152 P CA 0.194 63.292 63.100 -0.003 0.000 0.780 152 P CB 0.488 32.168 31.700 -0.034 0.000 0.901 153 F N 0.377 120.200 119.950 -0.212 0.000 2.713 153 F HA 0.620 5.146 4.527 -0.001 0.000 0.311 153 F C -2.446 173.290 175.800 -0.107 0.000 1.141 153 F CA -1.612 56.290 58.000 -0.162 0.000 0.939 153 F CB 0.470 39.296 39.000 -0.289 0.000 1.325 153 F HN -0.013 nan 8.300 nan 0.000 0.453 154 L N 3.722 124.869 121.223 -0.127 0.000 2.295 154 L HA 0.656 4.995 4.340 -0.001 0.000 0.281 154 L C -2.497 174.293 176.870 -0.133 0.000 1.018 154 L CA -2.651 52.054 54.840 -0.224 0.000 0.841 154 L CB 0.849 42.858 42.059 -0.083 0.000 1.218 154 L HN 0.431 nan 8.230 nan 0.000 0.424 155 P HA 0.293 nan 4.420 nan 0.000 0.268 155 P C -0.951 176.292 177.300 -0.095 0.000 1.204 155 P CA -0.014 63.053 63.100 -0.054 0.000 0.768 155 P CB 0.952 32.555 31.700 -0.162 0.000 0.842 156 S N 0.252 115.953 115.700 0.002 0.000 2.565 156 S HA 0.372 4.841 4.470 -0.001 0.000 0.269 156 S C 0.907 175.512 174.600 0.010 0.000 1.153 156 S CA 0.030 58.190 58.200 -0.067 0.000 0.835 156 S CB 0.628 63.844 63.200 0.028 0.000 1.122 156 S HN 0.431 nan 8.310 nan 0.000 0.462 157 T N -0.126 114.430 114.554 0.003 0.000 2.951 157 T HA 0.063 4.413 4.350 -0.001 0.000 0.268 157 T C 1.115 175.879 174.700 0.106 0.000 1.073 157 T CA 1.002 63.172 62.100 0.117 0.000 1.134 157 T CB -0.446 68.495 68.868 0.122 0.000 0.884 157 T HN 0.642 nan 8.240 nan 0.000 0.479 158 E N 1.786 122.031 120.200 0.074 0.000 2.204 158 E HA -0.001 4.349 4.350 -0.001 0.000 0.195 158 E C -0.117 176.521 176.600 0.063 0.000 0.990 158 E CA 0.760 57.196 56.400 0.059 0.000 0.821 158 E CB -0.157 29.567 29.700 0.040 0.000 0.750 158 E HN 0.665 nan 8.360 nan 0.000 0.477 159 D N -0.141 120.319 120.400 0.101 0.000 2.269 159 D HA 0.424 5.064 4.640 -0.001 0.000 0.244 159 D C -0.462 175.900 176.300 0.102 0.000 0.992 159 D CA -0.639 53.396 54.000 0.058 0.000 0.894 159 D CB 2.560 43.415 40.800 0.091 0.000 1.248 159 D HN -0.268 nan 8.370 nan 0.000 0.468 160 V N 1.179 121.044 119.914 -0.081 0.000 3.078 160 V HA 0.538 4.657 4.120 -0.001 0.000 0.311 160 V C -1.586 174.334 176.094 -0.291 0.000 1.138 160 V CA -0.561 61.750 62.300 0.018 0.000 1.007 160 V CB 2.066 33.971 31.823 0.136 0.000 1.045 160 V HN 0.489 nan 8.190 nan 0.000 0.432 161 Y N 1.146 121.391 120.300 -0.092 0.000 2.524 161 Y HA 0.640 5.190 4.550 -0.001 0.000 0.347 161 Y C -0.426 175.377 175.900 -0.162 0.000 1.005 161 Y CA -0.910 57.156 58.100 -0.058 0.000 1.025 161 Y CB 2.271 40.733 38.460 0.004 0.000 1.275 161 Y HN 0.533 nan 8.280 nan 0.000 0.460 162 D N 0.883 121.389 120.400 0.177 0.000 2.732 162 D HA 0.316 4.956 4.640 -0.001 0.000 0.229 162 D C -1.576 174.797 176.300 0.121 0.000 1.152 162 D CA -0.399 53.675 54.000 0.124 0.000 0.854 162 D CB 2.909 43.765 40.800 0.093 0.000 1.590 162 D HN 0.543 nan 8.370 nan 0.000 0.468 163 c N 2.374 120.928 118.600 -0.077 0.000 2.293 163 c HA 0.503 5.072 4.570 -0.001 0.000 0.323 163 c C 0.042 173.939 174.090 -0.320 0.000 1.240 163 c CA -0.556 55.514 56.329 -0.431 0.000 1.497 163 c CB -0.216 41.805 42.510 -0.816 0.000 2.171 163 c HN 0.582 nan 8.230 nan 0.000 0.465 164 R N 4.641 124.961 120.500 -0.300 0.000 2.346 164 R HA 0.764 5.104 4.340 -0.001 0.000 0.311 164 R C -1.501 174.617 176.300 -0.303 0.000 0.983 164 R CA -0.335 55.627 56.100 -0.230 0.000 0.880 164 R CB 1.268 31.484 30.300 -0.141 0.000 1.100 164 R HN 0.649 nan 8.270 nan 0.000 0.453 165 V N 4.190 123.943 119.914 -0.268 0.000 2.483 165 V HA 0.296 4.415 4.120 -0.001 0.000 0.297 165 V C -0.843 175.117 176.094 -0.223 0.000 1.027 165 V CA -0.775 61.342 62.300 -0.304 0.000 0.855 165 V CB 1.749 33.362 31.823 -0.350 0.000 0.995 165 V HN 0.841 nan 8.190 nan 0.000 0.424 166 E N 3.929 124.001 120.200 -0.215 0.000 2.171 166 E HA 0.590 4.940 4.350 -0.001 0.000 0.271 166 E C -0.977 175.502 176.600 -0.203 0.000 0.916 166 E CA -0.568 55.732 56.400 -0.167 0.000 0.774 166 E CB 1.848 31.463 29.700 -0.141 0.000 1.128 166 E HN 0.709 nan 8.360 nan 0.000 0.403 167 H N 2.807 121.705 119.070 -0.287 0.000 2.974 167 H HA 0.069 4.624 4.556 -0.001 0.000 0.366 167 H C -0.367 174.844 175.328 -0.194 0.000 1.155 167 H CA -0.683 55.139 56.048 -0.377 0.000 1.186 167 H CB 0.851 30.420 29.762 -0.322 0.000 1.799 167 H HN 0.714 nan 8.280 nan 0.000 0.541 168 W N 2.554 123.573 121.300 -0.468 0.000 2.632 168 W HA 0.018 4.677 4.660 -0.002 0.000 0.248 168 W C 1.479 177.984 176.519 -0.023 0.000 1.259 168 W CA 1.034 58.248 57.345 -0.219 0.000 1.288 168 W CB -0.753 28.550 29.460 -0.261 0.000 1.136 168 W HN 0.726 nan 8.180 nan 0.000 0.640 169 G N -0.300 108.743 108.800 0.405 0.000 3.088 169 G HA2 0.291 4.251 3.960 -0.001 0.000 0.217 169 G HA3 0.291 4.251 3.960 -0.001 0.000 0.217 169 G C 0.138 175.148 174.900 0.184 0.000 1.159 169 G CA -0.254 45.045 45.100 0.333 0.000 0.760 169 G HN -0.033 nan 8.290 nan 0.000 0.550 170 L N 0.680 121.995 121.223 0.155 0.000 2.307 170 L HA 0.352 4.692 4.340 -0.001 0.000 0.284 170 L C 0.529 177.431 176.870 0.053 0.000 1.023 170 L CA -0.853 54.026 54.840 0.064 0.000 0.810 170 L CB 1.878 43.949 42.059 0.020 0.000 1.231 170 L HN 0.006 nan 8.230 nan 0.000 0.423 171 D N 1.955 122.375 120.400 0.033 0.000 2.092 171 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 171 D C 0.092 176.403 176.300 0.018 0.000 0.994 171 D CA 1.635 55.650 54.000 0.025 0.000 0.828 171 D CB 0.403 41.212 40.800 0.015 0.000 0.963 171 D HN 0.704 nan 8.370 nan 0.000 0.450 172 E N 0.247 120.450 120.200 0.005 0.000 2.367 172 E HA 0.503 4.853 4.350 -0.001 0.000 0.273 172 E C -2.850 173.738 176.600 -0.020 0.000 0.903 172 E CA -2.150 54.248 56.400 -0.004 0.000 0.764 172 E CB 1.283 30.980 29.700 -0.005 0.000 1.252 172 E HN -0.281 nan 8.360 nan 0.000 0.446 173 P HA -0.091 nan 4.420 nan 0.000 0.266 173 P C -0.873 176.389 177.300 -0.063 0.000 1.180 173 P CA 0.383 63.449 63.100 -0.057 0.000 0.765 173 P CB 0.371 32.039 31.700 -0.054 0.000 0.806 174 L N 3.106 124.273 121.223 -0.093 0.000 2.265 174 L HA 0.290 4.629 4.340 -0.001 0.000 0.288 174 L C 0.243 177.058 176.870 -0.093 0.000 1.058 174 L CA -0.752 54.033 54.840 -0.091 0.000 0.809 174 L CB 0.577 42.563 42.059 -0.121 0.000 1.179 174 L HN 0.250 nan 8.230 nan 0.000 0.429 175 L N 4.449 125.641 121.223 -0.052 0.000 2.307 175 L HA 0.434 4.773 4.340 -0.001 0.000 0.282 175 L C -0.416 176.452 176.870 -0.004 0.000 1.051 175 L CA -0.129 54.693 54.840 -0.029 0.000 0.804 175 L CB 1.238 43.303 42.059 0.009 0.000 1.197 175 L HN 0.342 nan 8.230 nan 0.000 0.431 176 K N 2.105 122.508 120.400 0.004 0.000 2.579 176 K HA 0.361 4.680 4.320 -0.001 0.000 0.250 176 K C -1.394 175.288 176.600 0.137 0.000 0.952 176 K CA -0.505 55.811 56.287 0.047 0.000 0.857 176 K CB 0.802 33.288 32.500 -0.023 0.000 1.123 176 K HN 0.548 nan 8.250 nan 0.000 0.433 177 H N 1.153 120.289 119.070 0.109 0.000 2.481 177 H HA 0.583 5.138 4.556 -0.001 0.000 0.339 177 H C -1.416 174.080 175.328 0.280 0.000 1.131 177 H CA -0.091 56.059 56.048 0.170 0.000 1.301 177 H CB 0.759 30.581 29.762 0.102 0.000 1.476 177 H HN 0.647 nan 8.280 nan 0.000 0.529 178 W N 5.026 126.198 121.300 -0.213 0.000 3.274 178 W HA 0.317 4.976 4.660 -0.001 0.000 0.327 178 W C -1.781 174.749 176.519 0.018 0.000 1.172 178 W CA -0.495 56.856 57.345 0.011 0.000 1.217 178 W CB 1.252 30.711 29.460 -0.001 0.000 1.376 178 W HN 0.748 nan 8.180 nan 0.000 0.507 179 E N 5.191 125.019 120.200 -0.620 0.000 2.372 179 E HA 0.354 4.703 4.350 -0.001 0.000 0.279 179 E C -1.073 174.898 176.600 -1.048 0.000 0.946 179 E CA -1.015 55.041 56.400 -0.574 0.000 0.769 179 E CB 2.001 31.720 29.700 0.031 0.000 1.230 179 E HN 0.263 nan 8.360 nan 0.000 0.442 180 F N 0.000 119.460 119.950 -0.817 0.000 2.286 180 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 180 F CA 0.000 57.766 58.000 -0.389 0.000 1.383 180 F CB 0.000 39.003 39.000 0.005 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574