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 1d5m_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 LLKHWEFD 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 0.000 176.268 176.600 -0.554 0.000 1.382 4 E CA 0.000 56.219 56.400 -0.302 0.000 0.976 4 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 5 H N 1.441 120.470 119.070 -0.069 0.000 3.012 5 H HA 0.690 5.246 4.556 0.000 0.000 0.367 5 H C -1.048 174.184 175.328 -0.159 0.000 1.211 5 H CA -0.674 55.272 56.048 -0.170 0.000 1.139 5 H CB 1.971 31.689 29.762 -0.073 0.000 1.838 5 H HN 0.192 nan 8.280 nan 0.000 0.550 6 V N 3.484 123.317 119.914 -0.134 0.000 2.577 6 V HA 0.378 4.498 4.120 0.000 0.000 0.303 6 V C -0.009 176.026 176.094 -0.098 0.000 1.042 6 V CA -0.548 61.696 62.300 -0.095 0.000 0.872 6 V CB 2.071 33.830 31.823 -0.107 0.000 0.998 6 V HN 0.498 nan 8.190 nan 0.000 0.423 7 I N 5.734 126.318 120.570 0.024 0.000 2.378 7 I HA 0.553 4.723 4.170 0.000 0.000 0.291 7 I C -0.788 175.307 176.117 -0.037 0.000 0.992 7 I CA -0.421 60.938 61.300 0.098 0.000 1.154 7 I CB 1.813 39.954 38.000 0.236 0.000 1.315 7 I HN 0.440 nan 8.210 nan 0.000 0.448 8 I N 5.851 126.349 120.570 -0.120 0.000 2.466 8 I HA 0.269 4.439 4.170 0.000 0.000 0.289 8 I C -0.330 175.472 176.117 -0.525 0.000 1.026 8 I CA -0.584 60.566 61.300 -0.249 0.000 1.078 8 I CB 2.055 39.954 38.000 -0.169 0.000 1.249 8 I HN 0.559 nan 8.210 nan 0.000 0.429 9 Q N 5.749 125.121 119.800 -0.713 0.000 2.390 9 Q HA 0.646 4.986 4.340 0.000 0.000 0.249 9 Q C -1.042 174.586 176.000 -0.621 0.000 0.996 9 Q CA -0.544 54.604 55.803 -1.091 0.000 0.899 9 Q CB 1.345 29.403 28.738 -1.133 0.000 1.216 9 Q HN 0.801 nan 8.270 nan 0.000 0.465 10 A N 4.598 127.105 122.820 -0.522 0.000 2.324 10 A HA 0.649 4.969 4.320 0.000 0.000 0.330 10 A C -0.962 176.467 177.584 -0.258 0.000 1.165 10 A CA -0.530 51.346 52.037 -0.267 0.000 0.813 10 A CB 1.072 20.009 19.000 -0.105 0.000 1.197 10 A HN 0.851 nan 8.150 nan 0.000 0.484 11 E N 0.059 120.208 120.200 -0.084 0.000 2.393 11 E HA 0.705 5.055 4.350 0.000 0.000 0.273 11 E C -1.430 175.289 176.600 0.199 0.000 0.918 11 E CA -0.515 55.880 56.400 -0.010 0.000 0.773 11 E CB 2.529 32.245 29.700 0.027 0.000 1.275 11 E HN 0.724 nan 8.360 nan 0.000 0.451 12 F N -0.460 119.576 119.950 0.144 0.000 2.703 12 F HA 0.620 5.147 4.527 0.000 0.000 0.308 12 F C -2.248 173.656 175.800 0.173 0.000 1.126 12 F CA -1.116 56.974 58.000 0.151 0.000 0.959 12 F CB 0.970 40.064 39.000 0.156 0.000 1.297 12 F HN 0.484 nan 8.300 nan 0.000 0.441 13 Y N 3.709 124.269 120.300 0.433 0.000 2.421 13 Y HA 0.758 5.308 4.550 -0.000 0.000 0.339 13 Y C -2.205 173.863 175.900 0.280 0.000 0.996 13 Y CA -1.342 56.930 58.100 0.287 0.000 1.046 13 Y CB 1.894 40.442 38.460 0.147 0.000 1.226 13 Y HN 0.981 nan 8.280 nan 0.000 0.445 14 L N 6.485 127.462 121.223 -0.410 0.000 2.362 14 L HA 0.613 4.953 4.340 0.000 0.000 0.275 14 L C -1.589 175.065 176.870 -0.360 0.000 0.998 14 L CA -0.326 54.362 54.840 -0.253 0.000 0.820 14 L CB 1.450 43.421 42.059 -0.146 0.000 1.270 14 L HN 0.722 nan 8.230 nan 0.000 0.415 15 N N 4.477 123.115 118.700 -0.104 0.000 2.384 15 N HA 0.589 5.329 4.740 0.000 0.000 0.301 15 N C -2.151 173.344 175.510 -0.024 0.000 1.133 15 N CA -1.355 51.684 53.050 -0.019 0.000 0.853 15 N CB 2.042 40.591 38.487 0.104 0.000 1.241 15 N HN 0.471 nan 8.380 nan 0.000 0.502 16 P HA 0.180 nan 4.420 nan 0.000 0.257 16 P C -0.478 176.814 177.300 -0.013 0.000 1.281 16 P CA 0.279 63.375 63.100 -0.006 0.000 0.826 16 P CB 0.414 32.102 31.700 -0.020 0.000 1.237 17 D N 0.667 121.048 120.400 -0.032 0.000 2.263 17 D HA -0.121 4.520 4.640 0.000 0.000 0.208 17 D C 0.532 176.810 176.300 -0.037 0.000 0.971 17 D CA 0.605 54.601 54.000 -0.007 0.000 0.867 17 D CB -0.419 40.400 40.800 0.033 0.000 0.929 17 D HN 0.172 nan 8.370 nan 0.000 0.492 18 Q N -0.362 119.362 119.800 -0.126 0.000 2.451 18 Q HA -0.175 4.166 4.340 0.000 0.000 0.305 18 Q C -0.841 175.082 176.000 -0.129 0.000 1.345 18 Q CA 0.468 56.196 55.803 -0.125 0.000 0.854 18 Q CB -1.888 26.912 28.738 0.103 0.000 1.162 18 Q HN 0.442 nan 8.270 nan 0.000 0.440 19 S N -1.805 113.733 115.700 -0.269 0.000 2.600 19 S HA 0.958 5.428 4.470 0.000 0.000 0.300 19 S C 0.191 174.716 174.600 -0.125 0.000 1.087 19 S CA -0.212 57.936 58.200 -0.087 0.000 0.965 19 S CB 2.858 66.068 63.200 0.017 0.000 1.089 19 S HN 0.446 nan 8.310 nan 0.000 0.496 20 G N -0.374 108.390 108.800 -0.060 0.000 2.721 20 G HA2 0.675 4.635 3.960 0.000 0.000 0.296 20 G HA3 0.675 4.635 3.960 0.000 0.000 0.296 20 G C -1.919 172.665 174.900 -0.527 0.000 1.383 20 G CA -0.741 44.217 45.100 -0.236 0.000 0.788 20 G HN 0.889 nan 8.290 nan 0.000 0.500 21 E N -1.285 118.457 120.200 -0.763 0.000 2.375 21 E HA 0.541 4.891 4.350 0.000 0.000 0.280 21 E C -2.315 174.189 176.600 -0.160 0.000 0.972 21 E CA -0.761 55.339 56.400 -0.500 0.000 0.782 21 E CB 2.588 31.803 29.700 -0.809 0.000 1.229 21 E HN 0.402 nan 8.360 nan 0.000 0.439 22 F N 5.246 125.140 119.950 -0.094 0.000 2.562 22 F HA 0.564 5.091 4.527 0.000 0.000 0.319 22 F C -1.387 174.395 175.800 -0.029 0.000 1.154 22 F CA -0.517 57.472 58.000 -0.018 0.000 0.931 22 F CB 1.185 40.234 39.000 0.083 0.000 1.198 22 F HN 0.540 nan 8.300 nan 0.000 0.444 23 M N 4.459 123.848 119.600 -0.351 0.000 2.644 23 M HA 0.630 5.110 4.480 0.000 0.000 0.273 23 M C -2.377 173.595 176.300 -0.547 0.000 1.253 23 M CA -0.636 54.450 55.300 -0.357 0.000 0.852 23 M CB 1.743 34.280 32.600 -0.106 0.000 1.708 23 M HN 0.291 nan 8.290 nan 0.000 0.471 24 F N 1.026 120.458 119.950 -0.864 0.000 2.469 24 F HA 0.689 5.216 4.527 0.001 0.000 0.332 24 F C -0.457 175.191 175.800 -0.253 0.000 1.103 24 F CA -0.138 57.524 58.000 -0.562 0.000 0.979 24 F CB 1.444 40.082 39.000 -0.603 0.000 1.137 24 F HN 0.722 nan 8.300 nan 0.000 0.463 25 D N 3.237 123.628 120.400 -0.015 0.000 2.498 25 D HA 0.251 4.891 4.640 0.000 0.000 0.247 25 D C -1.810 174.585 176.300 0.158 0.000 1.070 25 D CA -0.288 53.751 54.000 0.065 0.000 0.842 25 D CB 1.779 42.573 40.800 -0.010 0.000 1.361 25 D HN 0.327 nan 8.370 nan 0.000 0.484 26 F N 3.266 123.241 119.950 0.042 0.000 2.496 26 F HA 0.239 4.767 4.527 0.001 0.000 0.341 26 F C -0.326 175.504 175.800 0.049 0.000 1.134 26 F CA -0.694 57.326 58.000 0.034 0.000 0.968 26 F CB 0.680 39.682 39.000 0.003 0.000 1.205 26 F HN 0.247 nan 8.300 nan 0.000 0.436 27 D N 4.646 124.757 120.400 -0.482 0.000 2.689 27 D HA -0.175 4.465 4.640 0.000 0.000 0.237 27 D C 1.264 177.516 176.300 -0.081 0.000 1.148 27 D CA 1.855 55.658 54.000 -0.328 0.000 0.656 27 D CB -1.112 39.431 40.800 -0.430 0.000 1.050 27 D HN 1.245 nan 8.370 nan 0.000 0.426 28 G N -0.908 107.874 108.800 -0.030 0.000 2.234 28 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 28 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 28 G C -0.085 174.882 174.900 0.111 0.000 0.987 28 G CA 0.373 45.498 45.100 0.042 0.000 0.625 28 G HN 0.484 nan 8.290 nan 0.000 0.532 29 D N 0.761 121.244 120.400 0.139 0.000 2.163 29 D HA 0.405 5.045 4.640 0.000 0.000 0.248 29 D C 0.175 176.603 176.300 0.213 0.000 1.035 29 D CA -0.352 53.757 54.000 0.182 0.000 0.872 29 D CB 1.468 42.395 40.800 0.212 0.000 1.183 29 D HN 0.449 nan 8.370 nan 0.000 0.445 30 E N 2.366 122.691 120.200 0.210 0.000 2.324 30 E HA 0.064 4.415 4.350 0.000 0.000 0.271 30 E C 0.647 177.443 176.600 0.327 0.000 1.028 30 E CA -0.225 56.306 56.400 0.219 0.000 0.890 30 E CB 0.676 30.501 29.700 0.208 0.000 1.004 30 E HN 0.431 nan 8.360 nan 0.000 0.431 31 I N 4.862 125.607 120.570 0.292 0.000 2.429 31 I HA 0.057 4.227 4.170 0.000 0.000 0.247 31 I C 0.478 176.970 176.117 0.624 0.000 1.099 31 I CA 0.510 62.068 61.300 0.430 0.000 1.422 31 I CB 0.012 38.186 38.000 0.291 0.000 1.112 31 I HN 0.492 nan 8.210 nan 0.000 0.430 32 F N -0.117 119.959 119.950 0.209 0.000 2.842 32 F HA 0.477 5.004 4.527 0.001 0.000 0.319 32 F C -1.168 174.670 175.800 0.063 0.000 1.159 32 F CA -1.220 56.781 58.000 0.001 0.000 0.902 32 F CB 0.838 39.534 39.000 -0.506 0.000 1.311 32 F HN -0.023 nan 8.300 nan 0.000 0.453 33 H N -0.323 118.831 119.070 0.141 0.000 2.980 33 H HA 0.767 5.323 4.556 0.000 0.000 0.367 33 H C -2.045 173.461 175.328 0.296 0.000 1.206 33 H CA -1.155 54.960 56.048 0.112 0.000 1.126 33 H CB 1.451 31.259 29.762 0.077 0.000 1.838 33 H HN 0.709 nan 8.280 nan 0.000 0.552 34 V N 1.959 122.097 119.914 0.374 0.000 2.407 34 V HA 0.034 4.154 4.120 0.000 0.000 0.278 34 V C 0.314 176.541 176.094 0.221 0.000 1.037 34 V CA -0.391 62.048 62.300 0.232 0.000 0.900 34 V CB 1.175 33.136 31.823 0.231 0.000 0.983 34 V HN 0.757 nan 8.190 nan 0.000 0.459 35 D N 4.869 125.334 120.400 0.109 0.000 2.352 35 D HA 0.203 4.843 4.640 0.000 0.000 0.245 35 D C 0.851 177.208 176.300 0.095 0.000 1.224 35 D CA -0.095 53.987 54.000 0.137 0.000 0.879 35 D CB 1.285 42.134 40.800 0.082 0.000 1.057 35 D HN 0.497 nan 8.370 nan 0.000 0.491 36 M N 2.625 122.289 119.600 0.105 0.000 2.476 36 M HA -0.057 4.423 4.480 0.000 0.000 0.262 36 M C 1.858 178.193 176.300 0.058 0.000 1.079 36 M CA 0.677 56.021 55.300 0.074 0.000 1.104 36 M CB 0.227 32.876 32.600 0.082 0.000 1.409 36 M HN 0.468 nan 8.290 nan 0.000 0.467 37 A N 0.624 123.482 122.820 0.064 0.000 1.878 37 A HA -0.056 4.264 4.320 0.000 0.000 0.213 37 A C 2.057 179.665 177.584 0.039 0.000 1.192 37 A CA 1.140 53.208 52.037 0.052 0.000 0.619 37 A CB -0.209 18.826 19.000 0.057 0.000 0.837 37 A HN 0.350 nan 8.150 nan 0.000 0.446 38 K N -0.544 119.880 120.400 0.040 0.000 2.365 38 K HA 0.050 4.370 4.320 0.000 0.000 0.197 38 K C -0.477 176.132 176.600 0.014 0.000 1.042 38 K CA 0.459 56.762 56.287 0.027 0.000 0.987 38 K CB 0.040 32.557 32.500 0.029 0.000 0.779 38 K HN 0.393 nan 8.250 nan 0.000 0.484 39 K N 1.640 122.049 120.400 0.015 0.000 3.372 39 K HA -0.185 4.135 4.320 0.000 0.000 0.272 39 K C -1.180 175.409 176.600 -0.018 0.000 1.037 39 K CA 0.707 56.992 56.287 -0.003 0.000 0.777 39 K CB -1.477 31.015 32.500 -0.013 0.000 1.347 39 K HN 0.351 nan 8.250 nan 0.000 0.460 40 E N -0.354 119.836 120.200 -0.016 0.000 2.393 40 E HA 0.289 4.639 4.350 0.000 0.000 0.273 40 E C -0.740 175.811 176.600 -0.081 0.000 0.918 40 E CA -1.018 55.358 56.400 -0.040 0.000 0.773 40 E CB 1.868 31.553 29.700 -0.025 0.000 1.275 40 E HN 0.029 nan 8.360 nan 0.000 0.451 41 T N 1.291 115.754 114.554 -0.151 0.000 2.749 41 T HA 0.232 4.582 4.350 0.000 0.000 0.295 41 T C -0.332 174.107 174.700 -0.436 0.000 0.936 41 T CA -0.393 61.492 62.100 -0.357 0.000 1.060 41 T CB 0.435 68.928 68.868 -0.625 0.000 0.904 41 T HN 0.096 nan 8.240 nan 0.000 0.500 42 V N 4.891 124.538 119.914 -0.445 0.000 2.294 42 V HA 0.270 4.390 4.120 0.000 0.000 0.272 42 V C -0.383 175.558 176.094 -0.256 0.000 1.027 42 V CA -1.210 60.878 62.300 -0.353 0.000 0.823 42 V CB 0.002 31.513 31.823 -0.521 0.000 1.030 42 V HN 0.842 nan 8.190 nan 0.000 0.457 43 W N 3.713 125.057 121.300 0.072 0.000 2.216 43 W HA 0.402 5.063 4.660 0.001 0.000 0.326 43 W C 1.528 178.117 176.519 0.116 0.000 1.319 43 W CA -0.487 56.969 57.345 0.186 0.000 1.213 43 W CB 0.464 30.017 29.460 0.155 0.000 1.171 43 W HN 0.436 nan 8.180 nan 0.000 0.557 44 R N 1.692 122.446 120.500 0.424 0.000 2.096 44 R HA 0.055 4.395 4.340 0.000 0.000 0.235 44 R C -0.048 176.200 176.300 -0.086 0.000 1.127 44 R CA 1.463 57.682 56.100 0.199 0.000 0.968 44 R CB -0.352 30.129 30.300 0.302 0.000 0.861 44 R HN 0.523 nan 8.270 nan 0.000 0.440 45 L N 0.039 120.983 121.223 -0.465 0.000 2.370 45 L HA 0.306 4.646 4.340 0.000 0.000 0.266 45 L C 1.063 177.662 176.870 -0.450 0.000 1.002 45 L CA -0.674 53.777 54.840 -0.649 0.000 0.818 45 L CB 1.907 43.261 42.059 -1.176 0.000 1.325 45 L HN 0.172 nan 8.230 nan 0.000 0.418 46 E N 1.586 121.642 120.200 -0.240 0.000 2.070 46 E HA -0.280 4.070 4.350 0.000 0.000 0.197 46 E C 1.490 178.010 176.600 -0.135 0.000 1.004 46 E CA 1.993 58.317 56.400 -0.127 0.000 0.805 46 E CB 0.193 29.840 29.700 -0.088 0.000 0.744 46 E HN 0.766 nan 8.360 nan 0.000 0.451 47 E N -0.010 120.120 120.200 -0.116 0.000 2.114 47 E HA -0.235 4.115 4.350 0.000 0.000 0.199 47 E C 1.980 178.721 176.600 0.236 0.000 1.008 47 E CA 1.679 58.139 56.400 0.100 0.000 0.810 47 E CB -0.397 29.378 29.700 0.125 0.000 0.739 47 E HN 0.464 nan 8.360 nan 0.000 0.456 48 F N 0.041 119.925 119.950 -0.111 0.000 2.091 48 F HA -0.189 4.338 4.527 0.000 0.000 0.299 48 F C 2.470 177.705 175.800 -0.941 0.000 1.103 48 F CA 0.426 58.225 58.000 -0.334 0.000 1.228 48 F CB -0.541 38.403 39.000 -0.094 0.000 0.984 48 F HN 0.225 nan 8.300 nan 0.000 0.477 49 G N -0.055 108.122 108.800 -1.039 0.000 2.625 49 G HA2 -0.145 3.816 3.960 0.000 0.000 0.214 49 G HA3 -0.145 3.816 3.960 0.000 0.000 0.214 49 G C 1.529 176.086 174.900 -0.572 0.000 1.132 49 G CA 0.014 44.329 45.100 -1.308 0.000 0.782 49 G HN 0.301 nan 8.290 nan 0.000 0.538 50 R N -1.114 119.144 120.500 -0.403 0.000 2.254 50 R HA 0.203 4.543 4.340 0.000 0.000 0.195 50 R C 0.956 176.824 176.300 -0.721 0.000 0.957 50 R CA 0.356 56.148 56.100 -0.513 0.000 1.024 50 R CB 0.051 30.000 30.300 -0.585 0.000 0.952 50 R HN 0.438 nan 8.270 nan 0.000 0.484 51 F N -0.616 119.178 119.950 -0.259 0.000 2.728 51 F HA 0.442 4.969 4.527 0.000 0.000 0.314 51 F C 0.560 176.230 175.800 -0.216 0.000 1.094 51 F CA -0.457 57.424 58.000 -0.199 0.000 1.217 51 F CB 0.894 39.798 39.000 -0.161 0.000 1.056 51 F HN -0.129 nan 8.300 nan 0.000 0.577 52 A N -0.290 122.416 122.820 -0.190 0.000 2.602 52 A HA 0.803 5.123 4.320 0.000 0.000 0.290 52 A C -0.679 176.836 177.584 -0.115 0.000 1.114 52 A CA -0.232 51.723 52.037 -0.138 0.000 0.683 52 A CB 1.067 20.000 19.000 -0.111 0.000 1.281 52 A HN 0.042 nan 8.150 nan 0.000 0.416 53 S N -0.664 115.110 115.700 0.123 0.000 2.618 53 S HA 0.892 5.362 4.470 0.000 0.000 0.277 53 S C -1.181 173.589 174.600 0.285 0.000 1.138 53 S CA -0.583 57.777 58.200 0.267 0.000 0.844 53 S CB 1.695 64.952 63.200 0.094 0.000 1.127 53 S HN 1.931 nan 8.310 nan 0.000 0.474 54 F N 0.769 120.697 119.950 -0.036 0.000 2.615 54 F HA 0.578 5.105 4.527 0.000 0.000 0.312 54 F C -1.071 174.609 175.800 -0.200 0.000 1.119 54 F CA -0.533 57.326 58.000 -0.235 0.000 0.979 54 F CB 1.861 40.441 39.000 -0.700 0.000 1.266 54 F HN 0.758 nan 8.300 nan 0.000 0.444 55 E N 4.773 124.382 120.200 -0.984 0.000 1.865 55 E HA 0.466 4.816 4.350 0.000 0.000 0.269 55 E C 0.722 176.799 176.600 -0.871 0.000 1.177 55 E CA 0.551 56.529 56.400 -0.703 0.000 0.932 55 E CB 0.739 30.144 29.700 -0.492 0.000 1.066 55 E HN 0.717 nan 8.360 nan 0.000 0.405 56 A N 4.586 127.150 122.820 -0.427 0.000 1.903 56 A HA -0.316 4.005 4.320 0.000 0.000 0.219 56 A C 1.838 179.317 177.584 -0.174 0.000 1.191 56 A CA 1.961 53.908 52.037 -0.150 0.000 0.638 56 A CB -0.449 18.515 19.000 -0.059 0.000 0.823 56 A HN 0.749 nan 8.150 nan 0.000 0.451 57 Q N -1.053 118.640 119.800 -0.180 0.000 2.181 57 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 57 Q C 2.123 178.031 176.000 -0.154 0.000 0.980 57 Q CA 1.044 56.767 55.803 -0.134 0.000 0.862 57 Q CB -0.479 28.196 28.738 -0.105 0.000 0.905 57 Q HN 0.722 nan 8.270 nan 0.000 0.429 58 G N 0.813 109.479 108.800 -0.224 0.000 2.448 58 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 58 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 58 G C 1.459 176.257 174.900 -0.170 0.000 1.127 58 G CA 0.740 45.730 45.100 -0.183 0.000 0.766 58 G HN 0.416 nan 8.290 nan 0.000 0.552 59 A N 0.660 123.306 122.820 -0.290 0.000 1.972 59 A HA 0.083 4.403 4.320 0.000 0.000 0.219 59 A C 2.343 179.811 177.584 -0.193 0.000 1.169 59 A CA 1.057 52.775 52.037 -0.532 0.000 0.635 59 A CB -0.304 18.136 19.000 -0.934 0.000 0.810 59 A HN 0.382 nan 8.150 nan 0.000 0.446 60 L N -0.931 120.230 121.223 -0.103 0.000 2.191 60 L HA -0.197 4.143 4.340 0.000 0.000 0.212 60 L C 3.019 179.890 176.870 0.002 0.000 1.103 60 L CA 0.824 55.651 54.840 -0.021 0.000 0.769 60 L CB -0.562 41.486 42.059 -0.018 0.000 0.908 60 L HN 0.448 nan 8.230 nan 0.000 0.438 61 A N 0.714 123.529 122.820 -0.008 0.000 1.902 61 A HA -0.228 4.092 4.320 0.000 0.000 0.217 61 A C 2.010 179.624 177.584 0.049 0.000 1.181 61 A CA 2.173 54.219 52.037 0.014 0.000 0.623 61 A CB -0.609 18.398 19.000 0.012 0.000 0.818 61 A HN 0.439 nan 8.150 nan 0.000 0.443 62 N N 0.303 119.062 118.700 0.098 0.000 2.084 62 N HA -0.117 4.623 4.740 0.000 0.000 0.190 62 N C 1.447 177.041 175.510 0.140 0.000 1.030 62 N CA 1.671 54.822 53.050 0.168 0.000 0.849 62 N CB -0.319 38.379 38.487 0.352 0.000 1.012 62 N HN 0.378 nan 8.380 nan 0.000 0.423 63 I N 1.004 121.661 120.570 0.145 0.000 2.286 63 I HA -0.144 4.026 4.170 0.000 0.000 0.248 63 I C 2.209 178.331 176.117 0.010 0.000 1.115 63 I CA 0.747 62.121 61.300 0.124 0.000 1.392 63 I CB -1.687 36.404 38.000 0.153 0.000 1.065 63 I HN 0.088 nan 8.210 nan 0.000 0.418 64 A N 0.716 123.532 122.820 -0.007 0.000 1.902 64 A HA -0.141 4.179 4.320 0.000 0.000 0.217 64 A C 2.557 180.091 177.584 -0.082 0.000 1.181 64 A CA 1.877 53.875 52.037 -0.065 0.000 0.623 64 A CB -0.934 18.048 19.000 -0.030 0.000 0.818 64 A HN 0.254 nan 8.150 nan 0.000 0.443 65 V N 0.626 120.524 119.914 -0.026 0.000 2.427 65 V HA -0.199 3.921 4.120 0.000 0.000 0.248 65 V C 2.020 178.096 176.094 -0.029 0.000 1.051 65 V CA 2.099 64.388 62.300 -0.019 0.000 1.048 65 V CB -0.778 31.056 31.823 0.019 0.000 0.666 65 V HN 0.498 nan 8.190 nan 0.000 0.456 66 D N 0.050 120.447 120.400 -0.006 0.000 2.178 66 D HA -0.180 4.461 4.640 0.000 0.000 0.201 66 D C 2.119 178.383 176.300 -0.060 0.000 0.980 66 D CA 1.265 55.281 54.000 0.027 0.000 0.842 66 D CB -0.149 40.727 40.800 0.127 0.000 0.948 66 D HN 0.447 nan 8.370 nan 0.000 0.472 67 K N 0.902 121.108 120.400 -0.323 0.000 2.025 67 K HA -0.071 4.249 4.320 0.000 0.000 0.207 67 K C 2.058 178.503 176.600 -0.257 0.000 1.049 67 K CA 1.180 57.061 56.287 -0.676 0.000 0.933 67 K CB -0.022 31.784 32.500 -1.156 0.000 0.714 67 K HN -0.005 nan 8.250 nan 0.000 0.438 68 A N 1.826 124.541 122.820 -0.175 0.000 1.908 68 A HA -0.199 4.121 4.320 0.000 0.000 0.218 68 A C 1.829 179.383 177.584 -0.050 0.000 1.181 68 A CA 1.850 53.833 52.037 -0.089 0.000 0.627 68 A CB -0.678 18.284 19.000 -0.064 0.000 0.818 68 A HN 0.416 nan 8.150 nan 0.000 0.445 69 N N -0.331 118.348 118.700 -0.035 0.000 2.188 69 N HA -0.115 4.625 4.740 0.000 0.000 0.184 69 N C 1.572 177.080 175.510 -0.002 0.000 1.018 69 N CA 1.370 54.413 53.050 -0.012 0.000 0.858 69 N CB -0.523 37.966 38.487 0.004 0.000 0.989 69 N HN 0.432 nan 8.380 nan 0.000 0.426 70 L N 1.983 123.218 121.223 0.020 0.000 2.046 70 L HA -0.103 4.237 4.340 0.000 0.000 0.208 70 L C 1.770 178.649 176.870 0.015 0.000 1.077 70 L CA 1.682 56.555 54.840 0.055 0.000 0.747 70 L CB -0.605 41.553 42.059 0.166 0.000 0.896 70 L HN 0.131 nan 8.230 nan 0.000 0.432 71 E N -0.335 119.866 120.200 0.001 0.000 2.077 71 E HA -0.225 4.126 4.350 0.000 0.000 0.193 71 E C 2.263 178.828 176.600 -0.058 0.000 0.989 71 E CA 1.721 58.111 56.400 -0.017 0.000 0.800 71 E CB -0.254 29.440 29.700 -0.009 0.000 0.746 71 E HN 0.574 nan 8.360 nan 0.000 0.452 72 I N 0.688 121.230 120.570 -0.047 0.000 2.202 72 I HA -0.256 3.915 4.170 0.000 0.000 0.242 72 I C 2.395 178.464 176.117 -0.081 0.000 1.091 72 I CA 0.786 62.052 61.300 -0.057 0.000 1.368 72 I CB -0.170 37.808 38.000 -0.036 0.000 1.058 72 I HN 0.151 nan 8.210 nan 0.000 0.410 73 M N -0.065 119.496 119.600 -0.064 0.000 2.175 73 M HA -0.122 4.358 4.480 0.000 0.000 0.264 73 M C 2.433 178.661 176.300 -0.120 0.000 1.063 73 M CA 1.708 56.965 55.300 -0.071 0.000 1.119 73 M CB -1.704 30.873 32.600 -0.038 0.000 1.377 73 M HN 0.206 nan 8.290 nan 0.000 0.415 74 T N 1.338 115.806 114.554 -0.143 0.000 2.665 74 T HA -0.179 4.171 4.350 0.000 0.000 0.268 74 T C 1.911 176.312 174.700 -0.499 0.000 1.035 74 T CA 1.582 63.540 62.100 -0.237 0.000 1.151 74 T CB -0.145 68.609 68.868 -0.190 0.000 0.862 74 T HN 0.420 nan 8.240 nan 0.000 0.438 75 K N 0.754 120.828 120.400 -0.544 0.000 2.026 75 K HA -0.010 4.310 4.320 0.000 0.000 0.208 75 K C 2.617 179.038 176.600 -0.298 0.000 1.048 75 K CA 0.952 56.857 56.287 -0.636 0.000 0.929 75 K CB -0.201 32.113 32.500 -0.310 0.000 0.713 75 K HN 0.238 nan 8.250 nan 0.000 0.439 76 R N 1.008 121.402 120.500 -0.176 0.000 2.117 76 R HA -0.108 4.232 4.340 0.000 0.000 0.243 76 R C 2.409 178.664 176.300 -0.075 0.000 1.143 76 R CA 1.844 57.888 56.100 -0.093 0.000 0.968 76 R CB -0.350 29.910 30.300 -0.067 0.000 0.863 76 R HN 0.278 nan 8.270 nan 0.000 0.444 77 S N 0.320 115.961 115.700 -0.097 0.000 2.603 77 S HA -0.052 4.419 4.470 0.000 0.000 0.220 77 S C 0.459 175.044 174.600 -0.024 0.000 0.967 77 S CA 0.401 58.569 58.200 -0.053 0.000 0.920 77 S CB -0.123 63.047 63.200 -0.050 0.000 0.773 77 S HN 0.463 nan 8.310 nan 0.000 0.529 78 N N 0.837 119.514 118.700 -0.039 0.000 2.780 78 N HA -0.256 4.484 4.740 0.000 0.000 0.247 78 N C -0.870 174.792 175.510 0.254 0.000 1.076 78 N CA 0.783 53.904 53.050 0.119 0.000 0.688 78 N CB -2.647 35.905 38.487 0.108 0.000 0.957 78 N HN 0.572 nan 8.380 nan 0.000 0.551 79 Y N -3.103 117.199 120.300 0.003 0.000 3.305 79 Y HA -0.288 4.261 4.550 -0.001 0.000 0.212 79 Y C 0.519 176.418 175.900 -0.000 0.000 1.248 79 Y CA 1.092 59.193 58.100 0.002 0.000 1.359 79 Y CB -2.553 35.906 38.460 -0.001 0.000 1.407 79 Y HN 0.280 nan 8.280 nan 0.000 0.572 80 T N 2.318 116.918 114.554 0.077 0.000 2.752 80 T HA 0.366 4.716 4.350 0.000 0.000 0.295 80 T C -1.425 173.300 174.700 0.042 0.000 0.923 80 T CA -0.933 61.199 62.100 0.054 0.000 1.112 80 T CB 0.803 69.687 68.868 0.027 0.000 0.884 80 T HN 0.035 nan 8.240 nan 0.000 0.525 81 P HA 0.380 nan 4.420 nan 0.000 0.276 81 P C 0.074 177.390 177.300 0.027 0.000 1.252 81 P CA -0.848 62.270 63.100 0.031 0.000 0.802 81 P CB 0.677 32.390 31.700 0.021 0.000 1.035 82 I N 0.067 120.654 120.570 0.028 0.000 2.779 82 I HA 0.086 4.257 4.170 0.000 0.000 0.285 82 I C -0.140 176.005 176.117 0.047 0.000 1.134 82 I CA 0.210 61.533 61.300 0.038 0.000 1.398 82 I CB 0.698 38.727 38.000 0.047 0.000 1.404 82 I HN 0.250 nan 8.210 nan 0.000 0.587 83 T N 6.197 120.784 114.554 0.055 0.000 2.767 83 T HA 0.264 4.614 4.350 0.000 0.000 0.288 83 T C -0.190 174.570 174.700 0.100 0.000 0.963 83 T CA -0.613 61.525 62.100 0.063 0.000 1.019 83 T CB 0.329 69.227 68.868 0.049 0.000 0.923 83 T HN 0.481 nan 8.240 nan 0.000 0.468 84 N N 2.145 120.920 118.700 0.124 0.000 2.492 84 N HA 0.183 4.923 4.740 0.000 0.000 0.262 84 N C -0.721 174.901 175.510 0.187 0.000 1.202 84 N CA -0.027 53.145 53.050 0.203 0.000 0.926 84 N CB 0.888 39.504 38.487 0.215 0.000 1.078 84 N HN 0.277 nan 8.380 nan 0.000 0.454 85 V N 4.649 124.702 119.914 0.231 0.000 2.357 85 V HA 0.268 4.388 4.120 0.000 0.000 0.281 85 V C -2.095 174.051 176.094 0.086 0.000 1.015 85 V CA -1.639 60.741 62.300 0.134 0.000 0.827 85 V CB 1.749 33.630 31.823 0.096 0.000 1.018 85 V HN 0.551 nan 8.190 nan 0.000 0.432 86 P HA 0.217 nan 4.420 nan 0.000 0.269 86 P C -2.655 174.560 177.300 -0.141 0.000 1.215 86 P CA -1.287 61.767 63.100 -0.077 0.000 0.780 86 P CB -0.039 31.670 31.700 0.016 0.000 0.898 87 P HA 0.196 nan 4.420 nan 0.000 0.274 87 P C -0.441 176.810 177.300 -0.082 0.000 1.231 87 P CA -0.017 62.988 63.100 -0.159 0.000 0.790 87 P CB 0.686 32.143 31.700 -0.405 0.000 0.951 88 E N 1.170 121.357 120.200 -0.021 0.000 2.081 88 E HA 0.346 4.696 4.350 0.000 0.000 0.276 88 E C -1.058 175.527 176.600 -0.025 0.000 0.950 88 E CA -0.715 55.673 56.400 -0.021 0.000 0.776 88 E CB 0.690 30.385 29.700 -0.008 0.000 1.094 88 E HN 0.126 nan 8.360 nan 0.000 0.402 89 V N 3.874 123.766 119.914 -0.037 0.000 2.435 89 V HA 0.450 4.570 4.120 0.000 0.000 0.290 89 V C -0.051 176.056 176.094 0.022 0.000 1.030 89 V CA -0.542 61.740 62.300 -0.030 0.000 0.881 89 V CB 1.901 33.674 31.823 -0.084 0.000 0.983 89 V HN 0.695 nan 8.190 nan 0.000 0.445 90 T N 3.473 118.082 114.554 0.091 0.000 2.912 90 T HA 0.621 4.971 4.350 0.000 0.000 0.299 90 T C -0.823 174.071 174.700 0.324 0.000 1.052 90 T CA -0.465 61.724 62.100 0.150 0.000 0.996 90 T CB 1.982 70.870 68.868 0.034 0.000 1.070 90 T HN 0.343 nan 8.240 nan 0.000 0.465 91 V N 4.268 124.364 119.914 0.304 0.000 2.444 91 V HA 0.641 4.761 4.120 0.000 0.000 0.294 91 V C -0.537 175.806 176.094 0.415 0.000 1.022 91 V CA -0.621 61.894 62.300 0.359 0.000 0.850 91 V CB 1.277 33.288 31.823 0.314 0.000 0.992 91 V HN 0.705 nan 8.190 nan 0.000 0.426 92 L N 3.144 124.641 121.223 0.456 0.000 2.322 92 L HA 0.778 5.118 4.340 0.000 0.000 0.252 92 L C 0.109 177.117 176.870 0.232 0.000 1.055 92 L CA -0.738 54.346 54.840 0.406 0.000 0.849 92 L CB 2.897 45.250 42.059 0.490 0.000 1.446 92 L HN 0.706 nan 8.230 nan 0.000 0.416 93 T N -3.116 111.567 114.554 0.215 0.000 2.945 93 T HA 0.233 4.583 4.350 0.000 0.000 0.286 93 T C 0.381 175.185 174.700 0.174 0.000 1.025 93 T CA -0.759 61.414 62.100 0.123 0.000 1.039 93 T CB 1.379 70.340 68.868 0.155 0.000 1.068 93 T HN 0.685 nan 8.240 nan 0.000 0.497 94 N N 0.384 119.161 118.700 0.129 0.000 2.398 94 N HA 0.070 4.810 4.740 0.000 0.000 0.188 94 N C 0.056 175.624 175.510 0.096 0.000 1.122 94 N CA -0.112 53.015 53.050 0.128 0.000 0.866 94 N CB -0.140 38.403 38.487 0.093 0.000 0.970 94 N HN 0.815 nan 8.380 nan 0.000 0.462 95 S N -1.142 114.614 115.700 0.093 0.000 2.588 95 S HA 0.506 4.976 4.470 0.000 0.000 0.269 95 S C -3.332 171.331 174.600 0.105 0.000 1.157 95 S CA -1.175 57.072 58.200 0.077 0.000 0.824 95 S CB 1.850 65.071 63.200 0.035 0.000 1.126 95 S HN -0.044 nan 8.310 nan 0.000 0.464 96 P HA 0.124 nan 4.420 nan 0.000 0.262 96 P C -0.359 177.032 177.300 0.151 0.000 1.182 96 P CA -0.070 63.104 63.100 0.123 0.000 0.761 96 P CB 0.205 31.958 31.700 0.088 0.000 0.795 97 V N 4.671 124.731 119.914 0.243 0.000 2.470 97 V HA 0.082 4.202 4.120 0.000 0.000 0.276 97 V C 0.879 177.185 176.094 0.354 0.000 1.040 97 V CA 0.451 62.973 62.300 0.370 0.000 1.008 97 V CB -0.363 31.883 31.823 0.705 0.000 0.990 97 V HN 0.529 nan 8.190 nan 0.000 0.477 98 E N 3.262 123.652 120.200 0.317 0.000 2.266 98 E HA 0.425 4.775 4.350 0.000 0.000 0.268 98 E C -0.937 175.886 176.600 0.372 0.000 0.879 98 E CA -1.180 55.393 56.400 0.289 0.000 0.762 98 E CB 2.697 32.471 29.700 0.124 0.000 1.199 98 E HN 0.496 nan 8.360 nan 0.000 0.422 99 L N 3.112 124.622 121.223 0.477 0.000 2.540 99 L HA -0.010 4.330 4.340 0.000 0.000 0.276 99 L C 0.575 177.497 176.870 0.087 0.000 1.212 99 L CA 1.065 56.120 54.840 0.358 0.000 0.893 99 L CB -0.270 42.023 42.059 0.390 0.000 1.138 99 L HN 0.649 nan 8.230 nan 0.000 0.491 100 R N 0.710 121.186 120.500 -0.040 0.000 4.016 100 R HA -0.225 4.115 4.340 0.000 0.000 0.385 100 R C -0.282 175.963 176.300 -0.093 0.000 1.158 100 R CA 1.163 57.222 56.100 -0.068 0.000 1.117 100 R CB -1.428 28.863 30.300 -0.015 0.000 1.635 100 R HN 0.575 nan 8.270 nan 0.000 0.560 101 E N 1.039 121.178 120.200 -0.102 0.000 2.174 101 E HA 0.274 4.624 4.350 0.000 0.000 0.282 101 E C -2.450 174.024 176.600 -0.211 0.000 0.992 101 E CA -2.619 53.716 56.400 -0.107 0.000 0.803 101 E CB 0.832 30.506 29.700 -0.043 0.000 1.090 101 E HN -0.124 nan 8.360 nan 0.000 0.396 102 P HA -0.047 nan 4.420 nan 0.000 0.260 102 P C -0.656 176.477 177.300 -0.278 0.000 1.172 102 P CA 0.483 63.438 63.100 -0.242 0.000 0.760 102 P CB 0.458 32.066 31.700 -0.152 0.000 0.773 103 N N 1.796 120.241 118.700 -0.424 0.000 3.204 103 N HA 0.556 5.296 4.740 0.000 0.000 0.285 103 N C -1.926 173.463 175.510 -0.202 0.000 1.536 103 N CA -0.467 52.375 53.050 -0.347 0.000 0.832 103 N CB 1.866 40.052 38.487 -0.501 0.000 1.645 103 N HN -0.040 nan 8.380 nan 0.000 0.586 104 V N 1.436 121.343 119.914 -0.011 0.000 2.733 104 V HA 0.480 4.600 4.120 0.000 0.000 0.306 104 V C -0.409 175.688 176.094 0.005 0.000 1.084 104 V CA -0.714 61.608 62.300 0.038 0.000 0.905 104 V CB 2.014 33.832 31.823 -0.008 0.000 1.010 104 V HN 0.467 nan 8.190 nan 0.000 0.424 105 L N 5.112 126.170 121.223 -0.275 0.000 2.292 105 L HA 0.590 4.930 4.340 0.000 0.000 0.284 105 L C -0.674 176.125 176.870 -0.120 0.000 1.065 105 L CA -0.288 54.269 54.840 -0.471 0.000 0.806 105 L CB 1.375 42.752 42.059 -1.136 0.000 1.175 105 L HN 0.492 nan 8.230 nan 0.000 0.431 106 I N 2.852 123.434 120.570 0.020 0.000 2.389 106 I HA 0.217 4.387 4.170 0.000 0.000 0.288 106 I C -0.442 175.613 176.117 -0.102 0.000 0.999 106 I CA -0.368 60.877 61.300 -0.092 0.000 1.129 106 I CB 1.971 39.782 38.000 -0.314 0.000 1.288 106 I HN 0.552 nan 8.210 nan 0.000 0.444 107 c N 7.873 126.392 118.600 -0.134 0.000 2.239 107 c HA 0.522 5.092 4.570 0.000 0.000 0.325 107 c C -0.319 173.585 174.090 -0.309 0.000 1.231 107 c CA -0.644 55.568 56.329 -0.194 0.000 1.652 107 c CB -1.077 41.118 42.510 -0.526 0.000 2.284 107 c HN 0.533 nan 8.230 nan 0.000 0.499 108 F N 6.882 126.760 119.950 -0.119 0.000 2.390 108 F HA 0.498 5.025 4.527 0.000 0.000 0.361 108 F C 0.502 176.161 175.800 -0.236 0.000 1.124 108 F CA -0.681 57.169 58.000 -0.249 0.000 1.149 108 F CB 0.418 39.324 39.000 -0.157 0.000 1.160 108 F HN 0.343 nan 8.300 nan 0.000 0.501 109 I N 3.452 123.947 120.570 -0.125 0.000 2.330 109 I HA 0.274 4.444 4.170 0.000 0.000 0.286 109 I C -0.586 175.612 176.117 0.135 0.000 1.025 109 I CA -0.228 61.032 61.300 -0.067 0.000 1.197 109 I CB 0.965 38.851 38.000 -0.189 0.000 1.358 109 I HN 0.497 nan 8.210 nan 0.000 0.467 110 D N 5.223 125.709 120.400 0.143 0.000 2.477 110 D HA 0.383 5.023 4.640 0.000 0.000 0.234 110 D C -0.689 175.714 176.300 0.171 0.000 1.048 110 D CA -0.575 53.511 54.000 0.143 0.000 0.959 110 D CB 1.307 42.117 40.800 0.016 0.000 1.408 110 D HN 0.317 nan 8.370 nan 0.000 0.496 111 K N 0.935 121.355 120.400 0.033 0.000 3.689 111 K HA -0.192 4.128 4.320 0.000 0.000 0.276 111 K C -0.908 175.729 176.600 0.061 0.000 0.932 111 K CA 0.645 56.922 56.287 -0.018 0.000 0.758 111 K CB -1.831 30.662 32.500 -0.012 0.000 1.500 111 K HN 0.391 nan 8.250 nan 0.000 0.448 112 F N -1.806 118.123 119.950 -0.034 0.000 2.643 112 F HA 0.794 5.321 4.527 0.000 0.000 0.314 112 F C -0.346 175.503 175.800 0.082 0.000 1.096 112 F CA -0.347 57.602 58.000 -0.086 0.000 0.953 112 F CB 1.996 40.816 39.000 -0.301 0.000 1.345 112 F HN 0.075 nan 8.300 nan 0.000 0.468 113 T N -0.596 114.163 114.554 0.341 0.000 2.977 113 T HA 0.521 4.871 4.350 0.000 0.000 0.345 113 T C -3.486 171.482 174.700 0.446 0.000 1.562 113 T CA -1.435 60.871 62.100 0.344 0.000 1.090 113 T CB 1.869 70.865 68.868 0.215 0.000 1.383 113 T HN 0.664 nan 8.240 nan 0.000 0.484 114 P HA 0.303 nan 4.420 nan 0.000 0.273 114 P C -2.433 174.817 177.300 -0.084 0.000 1.250 114 P CA -1.466 61.670 63.100 0.061 0.000 0.793 114 P CB -0.354 31.377 31.700 0.051 0.000 1.011 115 P HA 0.108 nan 4.420 nan 0.000 0.230 115 P C -0.777 175.734 177.300 -1.314 0.000 1.791 115 P CA 0.175 62.450 63.100 -1.375 0.000 1.020 115 P CB -0.274 29.907 31.700 -2.532 0.000 1.977 116 V N 2.035 121.621 119.914 -0.546 0.000 2.655 116 V HA 0.428 4.549 4.120 0.000 0.000 0.301 116 V C -0.135 175.776 176.094 -0.304 0.000 1.082 116 V CA -0.646 61.414 62.300 -0.400 0.000 0.899 116 V CB 2.652 34.116 31.823 -0.597 0.000 1.014 116 V HN 0.021 nan 8.190 nan 0.000 0.429 117 V N 3.386 123.267 119.914 -0.054 0.000 3.178 117 V HA 0.596 4.716 4.120 0.000 0.000 0.302 117 V C -1.237 174.766 176.094 -0.152 0.000 1.262 117 V CA -0.887 61.302 62.300 -0.185 0.000 1.030 117 V CB 2.974 34.678 31.823 -0.199 0.000 1.074 117 V HN 0.836 nan 8.190 nan 0.000 0.438 118 N N 1.288 119.860 118.700 -0.214 0.000 2.407 118 N HA 0.690 5.430 4.740 0.000 0.000 0.277 118 N C -1.129 174.234 175.510 -0.245 0.000 0.995 118 N CA -0.223 52.726 53.050 -0.168 0.000 0.903 118 N CB 2.228 40.634 38.487 -0.134 0.000 1.218 118 N HN 0.415 nan 8.380 nan 0.000 0.487 119 V N 1.537 121.275 119.914 -0.293 0.000 2.604 119 V HA 0.603 4.723 4.120 0.000 0.000 0.305 119 V C -0.038 175.833 176.094 -0.371 0.000 1.043 119 V CA -0.393 61.604 62.300 -0.505 0.000 0.888 119 V CB 2.069 33.235 31.823 -1.094 0.000 0.995 119 V HN 0.599 nan 8.190 nan 0.000 0.429 120 T N 2.998 117.338 114.554 -0.357 0.000 2.916 120 T HA 0.449 4.799 4.350 0.000 0.000 0.298 120 T C -1.233 173.356 174.700 -0.185 0.000 1.031 120 T CA -0.414 61.578 62.100 -0.180 0.000 0.993 120 T CB 1.273 70.094 68.868 -0.078 0.000 1.045 120 T HN 0.574 nan 8.240 nan 0.000 0.454 121 W N 2.868 124.151 121.300 -0.028 0.000 2.390 121 W HA 0.672 5.333 4.660 0.001 0.000 0.312 121 W C -0.523 176.014 176.519 0.029 0.000 1.123 121 W CA -0.812 56.535 57.345 0.002 0.000 1.202 121 W CB 0.869 30.343 29.460 0.023 0.000 1.251 121 W HN 0.276 nan 8.180 nan 0.000 0.511 122 L N 4.012 125.432 121.223 0.329 0.000 2.341 122 L HA 0.573 4.913 4.340 0.000 0.000 0.278 122 L C -0.037 176.901 176.870 0.113 0.000 1.005 122 L CA -1.201 53.744 54.840 0.175 0.000 0.818 122 L CB 1.884 44.007 42.059 0.106 0.000 1.259 122 L HN 0.350 nan 8.230 nan 0.000 0.418 123 R N 3.817 124.307 120.500 -0.017 0.000 2.310 123 R HA 0.282 4.622 4.340 0.000 0.000 0.324 123 R C -0.363 175.819 176.300 -0.195 0.000 0.955 123 R CA -0.407 55.512 56.100 -0.302 0.000 0.830 123 R CB 0.588 30.748 30.300 -0.234 0.000 1.154 123 R HN 0.738 nan 8.270 nan 0.000 0.458 124 N N 3.267 121.838 118.700 -0.216 0.000 2.721 124 N HA -0.221 4.519 4.740 0.000 0.000 0.249 124 N C 0.596 176.090 175.510 -0.026 0.000 1.072 124 N CA 1.636 54.634 53.050 -0.087 0.000 0.710 124 N CB -1.066 37.371 38.487 -0.082 0.000 0.993 124 N HN 1.094 nan 8.380 nan 0.000 0.547 125 G N -1.521 107.277 108.800 -0.004 0.000 2.176 125 G HA2 -0.343 3.617 3.960 0.000 0.000 0.253 125 G HA3 -0.343 3.617 3.960 0.000 0.000 0.253 125 G C -0.034 174.877 174.900 0.018 0.000 0.979 125 G CA 0.780 45.892 45.100 0.020 0.000 0.641 125 G HN 0.514 nan 8.290 nan 0.000 0.530 126 K N 1.036 121.442 120.400 0.010 0.000 2.182 126 K HA 0.495 4.815 4.320 0.000 0.000 0.262 126 K C -2.765 173.861 176.600 0.043 0.000 0.957 126 K CA -2.155 54.145 56.287 0.021 0.000 0.842 126 K CB 1.977 34.484 32.500 0.012 0.000 1.099 126 K HN -0.056 nan 8.250 nan 0.000 0.438 127 P HA -0.010 nan 4.420 nan 0.000 0.264 127 P C -0.909 176.444 177.300 0.089 0.000 1.193 127 P CA -0.067 63.078 63.100 0.075 0.000 0.763 127 P CB 0.586 32.319 31.700 0.056 0.000 0.810 128 V N 3.385 123.381 119.914 0.136 0.000 2.628 128 V HA 0.446 4.566 4.120 0.000 0.000 0.306 128 V C 0.942 177.123 176.094 0.145 0.000 1.045 128 V CA -0.087 62.289 62.300 0.127 0.000 0.905 128 V CB 1.921 33.827 31.823 0.138 0.000 0.997 128 V HN 0.695 nan 8.190 nan 0.000 0.436 129 T N -2.190 112.424 114.554 0.101 0.000 3.080 129 T HA 0.069 4.419 4.350 0.000 0.000 0.280 129 T C 0.543 175.282 174.700 0.066 0.000 0.926 129 T CA -0.028 62.133 62.100 0.103 0.000 0.883 129 T CB 0.071 68.991 68.868 0.087 0.000 1.194 129 T HN 0.500 nan 8.240 nan 0.000 0.541 130 T N 2.993 117.573 114.554 0.042 0.000 2.765 130 T HA 0.443 4.794 4.350 0.000 0.000 0.284 130 T C 1.533 176.232 174.700 -0.003 0.000 0.946 130 T CA 0.896 63.008 62.100 0.020 0.000 1.185 130 T CB -0.097 68.781 68.868 0.016 0.000 0.887 130 T HN 0.856 nan 8.240 nan 0.000 0.532 131 G N 2.536 111.338 108.800 0.002 0.000 2.189 131 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 131 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 131 G C 0.412 175.309 174.900 -0.005 0.000 0.975 131 G CA 0.180 45.272 45.100 -0.013 0.000 0.644 131 G HN 1.197 nan 8.290 nan 0.000 0.537 132 V N -0.711 119.222 119.914 0.030 0.000 3.096 132 V HA 0.802 4.922 4.120 0.000 0.000 0.306 132 V C 0.441 176.613 176.094 0.131 0.000 1.088 132 V CA 0.406 62.767 62.300 0.100 0.000 1.129 132 V CB 1.489 33.454 31.823 0.237 0.000 1.014 132 V HN 1.820 nan 8.190 nan 0.000 0.486 133 S N 1.906 117.725 115.700 0.198 0.000 2.596 133 S HA 0.829 5.299 4.470 0.000 0.000 0.270 133 S C -0.947 173.746 174.600 0.155 0.000 1.155 133 S CA -0.320 57.972 58.200 0.153 0.000 0.827 133 S CB 2.195 65.462 63.200 0.111 0.000 1.130 133 S HN 1.421 nan 8.310 nan 0.000 0.467 134 E N -0.456 119.751 120.200 0.012 0.000 2.437 134 E HA 0.650 5.000 4.350 0.000 0.000 0.280 134 E C -1.130 175.410 176.600 -0.099 0.000 1.044 134 E CA -1.110 55.132 56.400 -0.263 0.000 0.826 134 E CB 1.335 30.512 29.700 -0.871 0.000 1.358 134 E HN 0.810 nan 8.360 nan 0.000 0.459 135 T N -1.795 112.682 114.554 -0.128 0.000 2.949 135 T HA 0.652 5.002 4.350 0.000 0.000 0.287 135 T C 0.764 175.354 174.700 -0.183 0.000 1.034 135 T CA -0.197 61.889 62.100 -0.023 0.000 1.018 135 T CB 1.233 70.190 68.868 0.147 0.000 1.135 135 T HN 0.720 nan 8.240 nan 0.000 0.532 136 V N -1.236 118.557 119.914 -0.202 0.000 3.709 136 V HA 0.603 4.723 4.120 0.000 0.000 0.276 136 V C -0.004 175.944 176.094 -0.243 0.000 0.967 136 V CA -1.151 60.961 62.300 -0.314 0.000 0.944 136 V CB -0.540 31.064 31.823 -0.365 0.000 1.243 136 V HN 0.758 nan 8.190 nan 0.000 0.413 137 F N 1.512 121.523 119.950 0.101 0.000 2.445 137 F HA 0.561 5.089 4.527 0.001 0.000 0.359 137 F C 0.293 176.249 175.800 0.260 0.000 1.101 137 F CA -0.207 57.900 58.000 0.179 0.000 1.177 137 F CB 0.132 39.169 39.000 0.061 0.000 1.110 137 F HN 0.226 nan 8.300 nan 0.000 0.522 138 L N 6.168 127.616 121.223 0.375 0.000 2.307 138 L HA 0.458 4.799 4.340 0.000 0.000 0.282 138 L C -2.160 174.861 176.870 0.251 0.000 1.051 138 L CA -2.220 52.796 54.840 0.293 0.000 0.804 138 L CB 1.233 43.449 42.059 0.262 0.000 1.197 138 L HN 0.342 nan 8.230 nan 0.000 0.431 139 P HA 0.249 nan 4.420 nan 0.000 0.275 139 P C -1.027 176.169 177.300 -0.173 0.000 1.228 139 P CA -0.374 62.666 63.100 -0.100 0.000 0.786 139 P CB 1.194 32.857 31.700 -0.062 0.000 0.927 140 R N 1.146 121.446 120.500 -0.333 0.000 2.787 140 R HA 0.243 4.583 4.340 0.000 0.000 0.271 140 R C 1.475 177.533 176.300 -0.403 0.000 0.993 140 R CA -0.690 55.237 56.100 -0.289 0.000 0.993 140 R CB 1.122 31.251 30.300 -0.286 0.000 1.155 140 R HN 0.453 nan 8.270 nan 0.000 0.486 141 E N 0.725 120.725 120.200 -0.334 0.000 2.268 141 E HA -0.170 4.180 4.350 0.000 0.000 0.195 141 E C 0.276 176.547 176.600 -0.547 0.000 0.995 141 E CA 1.242 57.399 56.400 -0.405 0.000 0.836 141 E CB 0.102 29.666 29.700 -0.226 0.000 0.763 141 E HN 0.544 nan 8.360 nan 0.000 0.491 142 D N -1.147 119.011 120.400 -0.403 0.000 2.328 142 D HA -0.095 4.546 4.640 0.000 0.000 0.221 142 D C 0.033 176.172 176.300 -0.268 0.000 1.072 142 D CA 0.026 53.864 54.000 -0.271 0.000 0.850 142 D CB -0.143 40.565 40.800 -0.152 0.000 0.922 142 D HN 0.115 nan 8.370 nan 0.000 0.516 143 H N -1.134 117.789 119.070 -0.245 0.000 3.022 143 H HA -0.137 4.419 4.556 0.000 0.000 0.258 143 H C 0.069 175.073 175.328 -0.540 0.000 1.212 143 H CA 0.610 56.444 56.048 -0.357 0.000 1.126 143 H CB -1.927 27.695 29.762 -0.233 0.000 1.267 143 H HN 0.323 nan 8.280 nan 0.000 0.345 144 L N -0.950 119.988 121.223 -0.474 0.000 2.751 144 L HA 0.591 4.931 4.340 0.000 0.000 0.241 144 L C 0.587 176.935 176.870 -0.869 0.000 1.146 144 L CA -0.648 53.898 54.840 -0.491 0.000 0.879 144 L CB 0.506 42.413 42.059 -0.252 0.000 1.687 144 L HN -0.138 nan 8.230 nan 0.000 0.527 145 F N -1.097 118.528 119.950 -0.543 0.000 2.620 145 F HA 0.632 5.159 4.527 0.000 0.000 0.320 145 F C -0.223 175.149 175.800 -0.713 0.000 1.069 145 F CA -0.805 56.822 58.000 -0.622 0.000 0.953 145 F CB 1.677 40.228 39.000 -0.748 0.000 1.322 145 F HN 0.298 nan 8.300 nan 0.000 0.479 146 R N 0.855 121.290 120.500 -0.107 0.000 2.836 146 R HA 0.856 5.197 4.340 0.000 0.000 0.269 146 R C -1.808 174.561 176.300 0.116 0.000 1.010 146 R CA -1.178 54.926 56.100 0.006 0.000 0.930 146 R CB 2.899 33.159 30.300 -0.067 0.000 1.218 146 R HN 0.678 nan 8.270 nan 0.000 0.473 147 K N 1.264 121.656 120.400 -0.013 0.000 2.562 147 K HA 0.423 4.743 4.320 0.000 0.000 0.267 147 K C -1.892 174.522 176.600 -0.311 0.000 0.938 147 K CA -0.681 55.584 56.287 -0.038 0.000 0.840 147 K CB 1.825 34.362 32.500 0.061 0.000 1.390 147 K HN 0.458 nan 8.250 nan 0.000 0.428 148 F N 1.894 121.777 119.950 -0.112 0.000 2.532 148 F HA 0.487 5.014 4.527 0.000 0.000 0.321 148 F C 0.149 175.642 175.800 -0.511 0.000 1.089 148 F CA -0.586 57.200 58.000 -0.357 0.000 0.926 148 F CB 1.754 40.480 39.000 -0.456 0.000 1.168 148 F HN 0.313 nan 8.300 nan 0.000 0.459 149 H N 1.660 120.430 119.070 -0.500 0.000 2.637 149 H HA 0.447 5.003 4.556 0.000 0.000 0.363 149 H C -1.531 173.648 175.328 -0.248 0.000 1.131 149 H CA -0.764 55.111 56.048 -0.289 0.000 1.183 149 H CB 2.499 32.076 29.762 -0.308 0.000 1.637 149 H HN 0.572 nan 8.280 nan 0.000 0.531 150 Y N 1.220 121.776 120.300 0.426 0.000 2.512 150 Y HA 0.391 4.942 4.550 0.000 0.000 0.348 150 Y C -0.693 175.187 175.900 -0.035 0.000 0.990 150 Y CA -1.049 57.179 58.100 0.213 0.000 1.033 150 Y CB 2.193 40.666 38.460 0.022 0.000 1.259 150 Y HN 0.345 nan 8.280 nan 0.000 0.461 151 L N 4.471 125.496 121.223 -0.331 0.000 2.568 151 L HA 0.624 4.964 4.340 0.000 0.000 0.262 151 L C -3.173 173.434 176.870 -0.438 0.000 0.980 151 L CA -1.951 52.483 54.840 -0.677 0.000 0.882 151 L CB 1.674 42.721 42.059 -1.687 0.000 1.198 151 L HN 0.245 nan 8.230 nan 0.000 0.425 152 P HA 0.399 nan 4.420 nan 0.000 0.268 152 P C -1.293 175.982 177.300 -0.041 0.000 1.205 152 P CA 0.347 63.386 63.100 -0.100 0.000 0.771 152 P CB 0.390 32.032 31.700 -0.097 0.000 0.858 153 F N 0.615 120.356 119.950 -0.348 0.000 2.779 153 F HA 0.665 5.192 4.527 0.000 0.000 0.316 153 F C -2.273 173.381 175.800 -0.244 0.000 1.164 153 F CA -1.430 56.374 58.000 -0.326 0.000 0.924 153 F CB 0.826 39.489 39.000 -0.561 0.000 1.348 153 F HN -0.075 nan 8.300 nan 0.000 0.467 154 L N 3.050 124.045 121.223 -0.380 0.000 2.318 154 L HA 0.598 4.938 4.340 0.000 0.000 0.277 154 L C -2.475 174.147 176.870 -0.414 0.000 1.008 154 L CA -2.066 52.507 54.840 -0.445 0.000 0.846 154 L CB 1.269 43.220 42.059 -0.180 0.000 1.220 154 L HN 0.372 nan 8.230 nan 0.000 0.423 155 P HA 0.251 nan 4.420 nan 0.000 0.265 155 P C -0.956 176.030 177.300 -0.522 0.000 1.187 155 P CA 0.072 62.805 63.100 -0.612 0.000 0.766 155 P CB 0.789 31.946 31.700 -0.904 0.000 0.820 156 S N -0.467 114.982 115.700 -0.418 0.000 2.611 156 S HA 0.278 4.748 4.470 0.000 0.000 0.270 156 S C 0.709 175.378 174.600 0.116 0.000 1.131 156 S CA -0.070 58.079 58.200 -0.086 0.000 0.826 156 S CB 0.322 63.531 63.200 0.014 0.000 1.095 156 S HN 0.410 nan 8.310 nan 0.000 0.461 157 T N -1.602 113.076 114.554 0.207 0.000 3.055 157 T HA 0.048 4.398 4.350 0.000 0.000 0.265 157 T C 1.301 176.078 174.700 0.127 0.000 1.111 157 T CA 1.421 63.642 62.100 0.202 0.000 1.118 157 T CB -0.457 68.515 68.868 0.173 0.000 0.909 157 T HN 0.777 nan 8.240 nan 0.000 0.501 158 E N 1.861 122.120 120.200 0.098 0.000 2.285 158 E HA -0.024 4.326 4.350 0.000 0.000 0.194 158 E C -0.144 176.483 176.600 0.044 0.000 0.997 158 E CA 0.543 56.980 56.400 0.063 0.000 0.845 158 E CB -0.054 29.675 29.700 0.048 0.000 0.782 158 E HN 0.456 nan 8.360 nan 0.000 0.491 159 D N 0.768 121.207 120.400 0.065 0.000 2.278 159 D HA 0.267 4.907 4.640 0.000 0.000 0.245 159 D C -0.580 175.727 176.300 0.012 0.000 1.052 159 D CA -0.443 53.546 54.000 -0.019 0.000 0.834 159 D CB 2.052 42.846 40.800 -0.010 0.000 1.194 159 D HN 0.093 nan 8.370 nan 0.000 0.481 160 V N -0.322 119.501 119.914 -0.151 0.000 2.864 160 V HA 0.712 4.832 4.120 0.000 0.000 0.314 160 V C -1.320 174.563 176.094 -0.351 0.000 1.073 160 V CA -0.666 61.594 62.300 -0.066 0.000 0.956 160 V CB 1.568 33.429 31.823 0.064 0.000 1.023 160 V HN 0.385 nan 8.190 nan 0.000 0.435 161 Y N -0.077 120.188 120.300 -0.059 0.000 2.570 161 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 161 Y C -0.294 175.607 175.900 0.001 0.000 1.014 161 Y CA -0.805 57.290 58.100 -0.009 0.000 1.063 161 Y CB 2.275 40.698 38.460 -0.063 0.000 1.272 161 Y HN 0.710 nan 8.280 nan 0.000 0.477 162 D N 0.450 121.030 120.400 0.300 0.000 2.934 162 D HA 0.207 4.847 4.640 0.000 0.000 0.230 162 D C -1.556 174.853 176.300 0.181 0.000 1.204 162 D CA -0.312 53.825 54.000 0.228 0.000 0.873 162 D CB 2.694 43.602 40.800 0.181 0.000 1.645 162 D HN 0.549 nan 8.370 nan 0.000 0.502 163 c N 3.179 121.772 118.600 -0.012 0.000 2.239 163 c HA 0.421 4.991 4.570 0.000 0.000 0.325 163 c C 0.376 174.303 174.090 -0.272 0.000 1.231 163 c CA -0.572 55.518 56.329 -0.398 0.000 1.652 163 c CB -0.724 41.440 42.510 -0.577 0.000 2.284 163 c HN 0.501 nan 8.230 nan 0.000 0.499 164 R N 4.958 125.297 120.500 -0.269 0.000 2.202 164 R HA 0.625 4.965 4.340 0.000 0.000 0.334 164 R C -1.234 174.903 176.300 -0.272 0.000 1.036 164 R CA -0.225 55.758 56.100 -0.194 0.000 0.878 164 R CB 0.757 30.986 30.300 -0.118 0.000 1.067 164 R HN 0.675 nan 8.270 nan 0.000 0.457 165 V N 4.717 124.487 119.914 -0.240 0.000 2.448 165 V HA 0.293 4.413 4.120 0.000 0.000 0.295 165 V C -0.458 175.514 176.094 -0.202 0.000 1.025 165 V CA -0.753 61.382 62.300 -0.275 0.000 0.859 165 V CB 1.708 33.345 31.823 -0.310 0.000 0.988 165 V HN 0.805 nan 8.190 nan 0.000 0.431 166 E N 3.347 123.422 120.200 -0.209 0.000 2.158 166 E HA 0.604 4.954 4.350 0.000 0.000 0.271 166 E C -1.220 175.245 176.600 -0.226 0.000 0.911 166 E CA -0.617 55.679 56.400 -0.172 0.000 0.767 166 E CB 2.183 31.792 29.700 -0.153 0.000 1.120 166 E HN 0.789 nan 8.360 nan 0.000 0.405 167 H N 1.590 120.475 119.070 -0.309 0.000 2.974 167 H HA 0.149 4.705 4.556 -0.000 0.000 0.366 167 H C -0.280 174.921 175.328 -0.213 0.000 1.155 167 H CA -0.715 55.093 56.048 -0.399 0.000 1.186 167 H CB 0.734 30.296 29.762 -0.334 0.000 1.799 167 H HN 0.558 nan 8.280 nan 0.000 0.541 168 W N 2.625 123.626 121.300 -0.499 0.000 2.424 168 W HA -0.011 4.649 4.660 0.000 0.000 0.264 168 W C 1.612 178.073 176.519 -0.097 0.000 1.229 168 W CA 1.364 58.550 57.345 -0.266 0.000 1.208 168 W CB -0.872 28.416 29.460 -0.287 0.000 1.127 168 W HN 0.813 nan 8.180 nan 0.000 0.588 169 G N -0.207 108.746 108.800 0.255 0.000 2.880 169 G HA2 0.162 4.122 3.960 0.000 0.000 0.209 169 G HA3 0.162 4.122 3.960 0.000 0.000 0.209 169 G C 0.391 175.403 174.900 0.187 0.000 1.157 169 G CA -0.204 45.080 45.100 0.307 0.000 0.779 169 G HN -0.007 nan 8.290 nan 0.000 0.539 170 L N 1.050 122.365 121.223 0.153 0.000 2.272 170 L HA 0.326 4.666 4.340 0.000 0.000 0.289 170 L C 0.333 177.238 176.870 0.058 0.000 1.032 170 L CA -0.845 54.039 54.840 0.074 0.000 0.810 170 L CB 1.818 43.897 42.059 0.033 0.000 1.205 170 L HN -0.039 nan 8.230 nan 0.000 0.422 171 D N 1.897 122.323 120.400 0.043 0.000 2.218 171 D HA -0.105 4.535 4.640 0.000 0.000 0.204 171 D C 0.555 176.869 176.300 0.025 0.000 0.976 171 D CA 1.159 55.180 54.000 0.035 0.000 0.853 171 D CB 0.463 41.278 40.800 0.025 0.000 0.939 171 D HN 0.727 nan 8.370 nan 0.000 0.481 172 E N -0.024 120.184 120.200 0.014 0.000 2.429 172 E HA 0.503 4.853 4.350 0.000 0.000 0.276 172 E C -3.020 173.574 176.600 -0.010 0.000 0.953 172 E CA -2.082 54.320 56.400 0.004 0.000 0.787 172 E CB 1.825 31.525 29.700 0.001 0.000 1.307 172 E HN -0.326 nan 8.360 nan 0.000 0.458 173 P HA 0.022 nan 4.420 nan 0.000 0.266 173 P C -1.062 176.212 177.300 -0.044 0.000 1.195 173 P CA -0.300 62.775 63.100 -0.042 0.000 0.768 173 P CB 0.295 31.971 31.700 -0.041 0.000 0.838 174 L N 4.989 126.171 121.223 -0.068 0.000 2.257 174 L HA 0.334 4.674 4.340 0.000 0.000 0.290 174 L C -1.077 175.753 176.870 -0.067 0.000 1.044 174 L CA -0.059 54.744 54.840 -0.063 0.000 0.810 174 L CB 0.045 42.056 42.059 -0.080 0.000 1.193 174 L HN 0.205 nan 8.230 nan 0.000 0.425 175 L N 5.210 126.416 121.223 -0.028 0.000 2.280 175 L HA 0.481 4.821 4.340 0.000 0.000 0.287 175 L C -0.221 176.672 176.870 0.038 0.000 1.023 175 L CA -0.733 54.107 54.840 0.000 0.000 0.819 175 L CB 1.067 43.146 42.059 0.034 0.000 1.212 175 L HN 0.469 nan 8.230 nan 0.000 0.420 176 K N 3.043 123.465 120.400 0.036 0.000 2.281 176 K HA 0.265 4.585 4.320 0.000 0.000 0.272 176 K C -0.455 176.259 176.600 0.189 0.000 1.048 176 K CA -0.294 56.047 56.287 0.089 0.000 0.898 176 K CB 0.249 32.776 32.500 0.044 0.000 1.128 176 K HN 0.360 nan 8.250 nan 0.000 0.460 177 H N 2.535 121.675 119.070 0.118 0.000 2.551 177 H HA 0.241 4.797 4.556 0.000 0.000 0.358 177 H C -1.152 174.335 175.328 0.265 0.000 1.151 177 H CA -0.168 55.981 56.048 0.169 0.000 1.374 177 H CB 0.772 30.591 29.762 0.095 0.000 1.473 177 H HN 0.678 nan 8.280 nan 0.000 0.574 178 W N 4.195 125.297 121.300 -0.330 0.000 3.097 178 W HA 0.267 4.927 4.660 0.000 0.000 0.335 178 W C -1.571 174.838 176.519 -0.183 0.000 1.114 178 W CA -0.464 56.815 57.345 -0.110 0.000 1.231 178 W CB 1.074 30.523 29.460 -0.019 0.000 1.388 178 W HN 0.723 nan 8.180 nan 0.000 0.485 179 E N 4.163 123.869 120.200 -0.823 0.000 2.433 179 E HA 0.404 4.754 4.350 0.000 0.000 0.278 179 E C -1.799 174.190 176.600 -1.019 0.000 0.976 179 E CA -1.098 54.951 56.400 -0.584 0.000 0.793 179 E CB 1.948 31.590 29.700 -0.097 0.000 1.311 179 E HN 0.390 nan 8.360 nan 0.000 0.460 180 F N 1.519 121.118 119.950 -0.585 0.000 2.506 180 F HA 0.176 4.703 4.527 0.000 0.000 0.371 180 F C 0.081 175.749 175.800 -0.220 0.000 1.078 180 F CA -0.015 57.789 58.000 -0.326 0.000 1.195 180 F CB 0.696 39.717 39.000 0.035 0.000 1.099 180 F HN 0.603 nan 8.300 nan 0.000 0.548 181 D N 0.000 120.253 120.400 -0.246 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 53.877 54.000 -0.205 0.000 0.868 181 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683