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 1erb_1_A DATA FIRST_RESID 2 DATA SEQUENCE RDcRVSSFRV KENFDKARFA GTWYAMAKKD PEGLFLQDNI VAEFSVDENG DATA SEQUENCE HMSATAKGRV RLLNNWDVcA DMVGTFTDTE DPAKFKMKYW GVASFLQKGN DATA SEQUENCE DDHWIIDTDY ETFAVQYScR LLNLDGTcAD SYSFVFARDP SGFSPEVQKI DATA SEQUENCE VRQRQEELcL ARQYRLIPHN GYcD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.330 176.300 0.050 0.000 0.893 2 R CA 0.000 56.121 56.100 0.035 0.000 0.921 2 R CB 0.000 30.319 30.300 0.031 0.000 0.687 3 D N 0.138 120.575 120.400 0.062 0.000 2.351 3 D HA 0.236 4.876 4.640 0.000 0.000 0.251 3 D C 0.051 176.426 176.300 0.126 0.000 1.137 3 D CA -0.132 53.905 54.000 0.062 0.000 0.879 3 D CB 0.927 41.746 40.800 0.032 0.000 1.181 3 D HN 0.414 nan 8.370 nan 0.000 0.448 4 c N 4.195 122.845 118.600 0.084 0.000 2.884 4 c HA 0.268 4.838 4.570 0.000 0.000 0.287 4 c C 0.809 174.847 174.090 -0.086 0.000 1.310 4 c CA -0.424 55.990 56.329 0.142 0.000 1.725 4 c CB -1.284 41.304 42.510 0.130 0.000 2.060 4 c HN 0.405 nan 8.230 nan 0.000 0.618 5 R N 0.537 120.912 120.500 -0.209 0.000 2.389 5 R HA 0.220 4.561 4.340 0.000 0.000 0.295 5 R C 1.134 177.002 176.300 -0.721 0.000 1.075 5 R CA -0.237 55.678 56.100 -0.309 0.000 1.005 5 R CB 0.788 30.984 30.300 -0.173 0.000 0.987 5 R HN 0.091 nan 8.270 nan 0.000 0.452 6 V N 2.044 121.583 119.914 -0.625 0.000 2.380 6 V HA -0.307 3.813 4.120 0.000 0.000 0.251 6 V C 2.221 178.107 176.094 -0.347 0.000 1.063 6 V CA 2.498 64.379 62.300 -0.700 0.000 1.055 6 V CB -0.501 31.204 31.823 -0.197 0.000 0.657 6 V HN 0.969 nan 8.190 nan 0.000 0.455 7 S N 0.617 116.213 115.700 -0.174 0.000 2.474 7 S HA -0.140 4.330 4.470 0.000 0.000 0.235 7 S C 1.890 176.442 174.600 -0.081 0.000 0.997 7 S CA 1.294 59.465 58.200 -0.047 0.000 0.949 7 S CB -0.451 62.729 63.200 -0.034 0.000 0.766 7 S HN 0.756 nan 8.310 nan 0.000 0.517 8 S N 0.060 115.655 115.700 -0.174 0.000 2.524 8 S HA 0.310 4.781 4.470 0.000 0.000 0.216 8 S C 0.173 174.820 174.600 0.079 0.000 0.987 8 S CA -0.723 57.441 58.200 -0.060 0.000 0.909 8 S CB -0.658 62.510 63.200 -0.052 0.000 0.781 8 S HN 0.286 nan 8.310 nan 0.000 0.521 9 F N 3.602 123.578 119.950 0.045 0.000 2.607 9 F HA 0.417 4.944 4.527 0.000 0.000 0.374 9 F C 1.238 177.031 175.800 -0.012 0.000 1.104 9 F CA -1.020 56.993 58.000 0.022 0.000 1.296 9 F CB 0.084 39.120 39.000 0.060 0.000 1.085 9 F HN -0.005 nan 8.300 nan 0.000 0.584 10 R N 1.741 122.340 120.500 0.165 0.000 2.531 10 R HA 0.598 4.938 4.340 0.000 0.000 0.273 10 R C -0.325 175.987 176.300 0.020 0.000 1.070 10 R CA -0.613 55.516 56.100 0.048 0.000 1.112 10 R CB 1.105 31.416 30.300 0.019 0.000 1.049 10 R HN 0.509 nan 8.270 nan 0.000 0.508 11 V N -1.392 118.497 119.914 -0.042 0.000 3.155 11 V HA 0.566 4.687 4.120 0.000 0.000 0.313 11 V C -0.263 175.792 176.094 -0.064 0.000 1.162 11 V CA -1.335 60.918 62.300 -0.079 0.000 1.048 11 V CB 1.751 33.454 31.823 -0.199 0.000 1.092 11 V HN 0.518 nan 8.190 nan 0.000 0.447 12 K N 2.602 122.957 120.400 -0.075 0.000 2.378 12 K HA 0.172 4.492 4.320 0.000 0.000 0.288 12 K C 0.407 177.033 176.600 0.043 0.000 1.057 12 K CA 0.165 56.445 56.287 -0.011 0.000 0.971 12 K CB 0.216 32.722 32.500 0.009 0.000 0.975 12 K HN 0.918 nan 8.250 nan 0.000 0.475 13 E N 4.960 125.189 120.200 0.049 0.000 2.415 13 E HA -0.083 4.267 4.350 0.000 0.000 0.263 13 E C -0.666 175.997 176.600 0.104 0.000 0.995 13 E CA -0.022 56.411 56.400 0.054 0.000 0.915 13 E CB 0.057 29.781 29.700 0.040 0.000 0.951 13 E HN 0.695 nan 8.360 nan 0.000 0.449 14 N N 1.679 120.432 118.700 0.087 0.000 2.714 14 N HA -0.253 4.487 4.740 0.000 0.000 0.252 14 N C -0.594 175.011 175.510 0.157 0.000 1.014 14 N CA 0.617 53.724 53.050 0.094 0.000 0.735 14 N CB -1.746 36.778 38.487 0.062 0.000 0.924 14 N HN 0.547 nan 8.380 nan 0.000 0.540 15 F N 1.708 121.693 119.950 0.058 0.000 2.612 15 F HA 0.007 4.534 4.527 0.001 0.000 0.389 15 F C 0.811 176.697 175.800 0.144 0.000 1.055 15 F CA 0.015 58.087 58.000 0.120 0.000 1.232 15 F CB 0.437 39.461 39.000 0.040 0.000 1.044 15 F HN 0.058 nan 8.300 nan 0.000 0.560 16 D N 6.665 126.678 120.400 -0.646 0.000 2.454 16 D HA 0.142 4.782 4.640 0.000 0.000 0.225 16 D C 0.718 176.528 176.300 -0.816 0.000 1.081 16 D CA -0.256 53.388 54.000 -0.595 0.000 0.864 16 D CB 1.067 41.558 40.800 -0.516 0.000 1.040 16 D HN 0.676 nan 8.370 nan 0.000 0.517 17 K N 1.846 121.910 120.400 -0.561 0.000 2.063 17 K HA -0.168 4.152 4.320 0.000 0.000 0.208 17 K C 1.766 178.317 176.600 -0.081 0.000 1.048 17 K CA 1.517 57.651 56.287 -0.255 0.000 0.928 17 K CB 0.138 32.642 32.500 0.007 0.000 0.713 17 K HN 0.394 nan 8.250 nan 0.000 0.442 18 A N 1.117 123.871 122.820 -0.110 0.000 1.968 18 A HA -0.100 4.221 4.320 0.000 0.000 0.217 18 A C 1.969 179.501 177.584 -0.088 0.000 1.169 18 A CA 1.050 53.047 52.037 -0.067 0.000 0.638 18 A CB -0.231 18.724 19.000 -0.074 0.000 0.812 18 A HN 0.172 nan 8.150 nan 0.000 0.446 19 R N -2.352 118.024 120.500 -0.206 0.000 2.236 19 R HA 0.057 4.397 4.340 0.000 0.000 0.208 19 R C 1.497 177.815 176.300 0.030 0.000 1.036 19 R CA 0.847 56.791 56.100 -0.260 0.000 1.001 19 R CB -0.224 29.621 30.300 -0.759 0.000 0.896 19 R HN 0.577 nan 8.270 nan 0.000 0.464 20 F N 1.107 121.058 119.950 0.002 0.000 2.615 20 F HA 0.252 4.779 4.527 0.000 0.000 0.297 20 F C 0.962 176.899 175.800 0.229 0.000 1.124 20 F CA -0.334 57.824 58.000 0.263 0.000 1.451 20 F CB 0.024 39.155 39.000 0.218 0.000 1.103 20 F HN -0.114 nan 8.300 nan 0.000 0.569 21 A N 0.649 123.572 122.820 0.172 0.000 2.492 21 A HA 0.452 4.772 4.320 0.000 0.000 0.236 21 A C 0.884 178.442 177.584 -0.044 0.000 1.078 21 A CA 0.716 52.820 52.037 0.113 0.000 0.773 21 A CB -0.940 18.101 19.000 0.068 0.000 1.023 21 A HN 1.003 nan 8.150 nan 0.000 0.504 22 G N -0.692 108.087 108.800 -0.035 0.000 2.422 22 G HA2 0.261 4.221 3.960 0.000 0.000 0.607 22 G HA3 0.261 4.221 3.960 0.000 0.000 0.607 22 G C -0.344 174.413 174.900 -0.237 0.000 1.270 22 G CA -0.300 44.692 45.100 -0.181 0.000 0.992 22 G HN 1.327 nan 8.290 nan 0.000 0.499 23 T N 0.472 114.814 114.554 -0.354 0.000 2.817 23 T HA 0.530 4.880 4.350 0.000 0.000 0.293 23 T C -0.709 173.638 174.700 -0.588 0.000 0.964 23 T CA 0.542 62.407 62.100 -0.391 0.000 1.085 23 T CB 0.791 69.435 68.868 -0.372 0.000 0.921 23 T HN 0.487 nan 8.240 nan 0.000 0.502 24 W N 2.038 123.112 121.300 -0.377 0.000 2.739 24 W HA 0.507 5.167 4.660 0.000 0.000 0.331 24 W C -1.133 175.242 176.519 -0.239 0.000 1.049 24 W CA -1.058 56.107 57.345 -0.300 0.000 1.234 24 W CB 1.306 30.436 29.460 -0.550 0.000 1.404 24 W HN 0.608 nan 8.180 nan 0.000 0.477 25 Y N 2.233 122.803 120.300 0.451 0.000 2.341 25 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 25 Y C 0.604 176.882 175.900 0.631 0.000 1.014 25 Y CA -1.218 57.111 58.100 0.381 0.000 1.111 25 Y CB 1.262 39.743 38.460 0.035 0.000 1.194 25 Y HN 0.447 nan 8.280 nan 0.000 0.462 26 A N 4.859 128.158 122.820 0.798 0.000 2.396 26 A HA 0.217 4.537 4.320 0.000 0.000 0.279 26 A C 0.834 178.762 177.584 0.573 0.000 1.165 26 A CA -0.328 52.059 52.037 0.583 0.000 0.824 26 A CB 0.307 19.595 19.000 0.480 0.000 1.100 26 A HN 1.071 nan 8.150 nan 0.000 0.516 27 M N 1.668 121.504 119.600 0.393 0.000 2.429 27 M HA 0.268 4.748 4.480 0.000 0.000 0.265 27 M C 0.662 177.096 176.300 0.224 0.000 1.120 27 M CA 1.437 56.904 55.300 0.279 0.000 1.173 27 M CB 0.131 32.824 32.600 0.155 0.000 1.343 27 M HN 0.827 nan 8.290 nan 0.000 0.464 28 A N 0.276 123.232 122.820 0.227 0.000 2.609 28 A HA 0.670 4.990 4.320 0.000 0.000 0.291 28 A C -1.141 176.580 177.584 0.229 0.000 1.096 28 A CA -0.702 51.460 52.037 0.208 0.000 0.684 28 A CB 1.972 21.080 19.000 0.181 0.000 1.282 28 A HN 0.199 nan 8.150 nan 0.000 0.412 29 K N 0.427 120.942 120.400 0.193 0.000 2.568 29 K HA 0.462 4.783 4.320 0.000 0.000 0.273 29 K C -1.846 174.633 176.600 -0.201 0.000 0.951 29 K CA -0.706 55.550 56.287 -0.052 0.000 0.854 29 K CB 1.853 34.203 32.500 -0.250 0.000 1.424 29 K HN 0.505 nan 8.250 nan 0.000 0.427 30 K N 2.950 123.043 120.400 -0.511 0.000 2.425 30 K HA 0.263 4.584 4.320 0.000 0.000 0.259 30 K C -1.318 175.012 176.600 -0.451 0.000 0.978 30 K CA -0.336 55.585 56.287 -0.610 0.000 0.883 30 K CB 0.989 32.891 32.500 -0.997 0.000 1.110 30 K HN 0.625 nan 8.250 nan 0.000 0.436 31 D N 4.628 124.813 120.400 -0.359 0.000 2.329 31 D HA 0.380 5.021 4.640 0.000 0.000 0.246 31 D C -1.983 174.073 176.300 -0.406 0.000 1.111 31 D CA -1.301 52.431 54.000 -0.448 0.000 0.941 31 D CB 0.837 41.477 40.800 -0.267 0.000 1.169 31 D HN 0.318 nan 8.370 nan 0.000 0.441 32 P HA 0.227 nan 4.420 nan 0.000 0.310 32 P C -0.391 176.773 177.300 -0.226 0.000 1.309 32 P CA -0.606 62.294 63.100 -0.334 0.000 0.769 32 P CB 1.077 32.548 31.700 -0.381 0.000 1.327 33 E N -0.599 119.518 120.200 -0.139 0.000 2.343 33 E HA 0.442 4.793 4.350 0.000 0.000 0.269 33 E C 0.856 177.422 176.600 -0.056 0.000 1.047 33 E CA 0.382 56.733 56.400 -0.082 0.000 0.874 33 E CB 0.014 29.684 29.700 -0.049 0.000 1.033 33 E HN 0.815 nan 8.360 nan 0.000 0.409 34 G N 0.973 109.757 108.800 -0.026 0.000 2.741 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.222 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.222 34 G C -0.306 174.618 174.900 0.040 0.000 1.364 34 G CA -0.393 44.713 45.100 0.010 0.000 0.866 34 G HN 0.462 nan 8.290 nan 0.000 0.555 35 L N -0.981 120.288 121.223 0.077 0.000 2.573 35 L HA 0.542 4.882 4.340 0.000 0.000 0.290 35 L C 0.528 177.532 176.870 0.222 0.000 1.247 35 L CA 0.281 55.192 54.840 0.119 0.000 0.876 35 L CB -0.108 42.015 42.059 0.106 0.000 1.123 35 L HN 0.756 nan 8.230 nan 0.000 0.505 36 F N 1.318 121.250 119.950 -0.030 0.000 2.877 36 F HA 0.507 5.034 4.527 0.000 0.000 0.319 36 F C -0.951 174.839 175.800 -0.017 0.000 1.174 36 F CA -1.040 56.921 58.000 -0.064 0.000 0.903 36 F CB 1.112 40.037 39.000 -0.125 0.000 1.357 36 F HN 0.194 nan 8.300 nan 0.000 0.472 37 L N 2.391 123.233 121.223 -0.636 0.000 2.380 37 L HA 0.170 4.510 4.340 0.000 0.000 0.273 37 L C 0.475 177.281 176.870 -0.106 0.000 1.138 37 L CA 0.211 54.835 54.840 -0.361 0.000 0.832 37 L CB 1.442 43.188 42.059 -0.521 0.000 1.124 37 L HN 0.736 nan 8.230 nan 0.000 0.454 38 Q N 1.284 121.066 119.800 -0.029 0.000 2.019 38 Q HA 0.028 4.369 4.340 0.000 0.000 0.195 38 Q C -0.574 175.430 176.000 0.006 0.000 0.981 38 Q CA 1.090 56.896 55.803 0.006 0.000 0.832 38 Q CB 0.417 29.145 28.738 -0.016 0.000 0.902 38 Q HN 0.846 nan 8.270 nan 0.000 0.461 39 D N -2.638 117.749 120.400 -0.022 0.000 2.744 39 D HA 0.243 4.884 4.640 0.000 0.000 0.304 39 D C -0.932 175.338 176.300 -0.050 0.000 1.179 39 D CA -0.699 53.269 54.000 -0.053 0.000 1.024 39 D CB 0.110 40.859 40.800 -0.085 0.000 1.453 39 D HN 0.162 nan 8.370 nan 0.000 0.529 40 N N -0.951 117.654 118.700 -0.160 0.000 2.727 40 N HA -0.172 4.568 4.740 0.000 0.000 0.249 40 N C -0.758 174.822 175.510 0.115 0.000 1.048 40 N CA 0.408 53.437 53.050 -0.034 0.000 0.714 40 N CB -1.175 37.380 38.487 0.113 0.000 0.959 40 N HN 0.446 nan 8.380 nan 0.000 0.544 41 I N 0.934 121.578 120.570 0.123 0.000 2.325 41 I HA 0.245 4.415 4.170 0.000 0.000 0.291 41 I C 0.463 176.785 176.117 0.340 0.000 1.019 41 I CA -0.439 60.981 61.300 0.201 0.000 1.302 41 I CB 1.456 39.569 38.000 0.187 0.000 1.401 41 I HN -0.217 nan 8.210 nan 0.000 0.485 42 V N 5.646 125.673 119.914 0.188 0.000 2.577 42 V HA 0.767 4.887 4.120 0.000 0.000 0.303 42 V C -0.115 175.964 176.094 -0.026 0.000 1.042 42 V CA -0.639 61.703 62.300 0.071 0.000 0.872 42 V CB 1.592 33.407 31.823 -0.012 0.000 0.998 42 V HN 0.803 nan 8.190 nan 0.000 0.423 43 A N 3.284 126.069 122.820 -0.059 0.000 2.350 43 A HA 0.905 5.226 4.320 0.000 0.000 0.324 43 A C -0.706 176.825 177.584 -0.089 0.000 1.118 43 A CA -0.603 51.368 52.037 -0.111 0.000 0.783 43 A CB 1.633 20.562 19.000 -0.118 0.000 1.236 43 A HN 0.845 nan 8.150 nan 0.000 0.457 44 E N 1.323 121.437 120.200 -0.143 0.000 2.182 44 E HA 0.588 4.938 4.350 0.000 0.000 0.258 44 E C -1.753 174.791 176.600 -0.093 0.000 0.879 44 E CA -0.146 56.206 56.400 -0.080 0.000 0.754 44 E CB 0.482 30.119 29.700 -0.105 0.000 1.162 44 E HN 0.415 nan 8.360 nan 0.000 0.419 45 F N 2.035 121.969 119.950 -0.025 0.000 2.399 45 F HA 0.543 5.070 4.527 0.000 0.000 0.334 45 F C 0.330 176.137 175.800 0.011 0.000 1.097 45 F CA -0.252 57.761 58.000 0.022 0.000 1.076 45 F CB 1.807 40.878 39.000 0.119 0.000 1.162 45 F HN 0.283 nan 8.300 nan 0.000 0.495 46 S N 1.319 117.118 115.700 0.165 0.000 2.595 46 S HA 0.741 5.212 4.470 0.000 0.000 0.281 46 S C -1.409 173.261 174.600 0.117 0.000 1.117 46 S CA -0.877 57.387 58.200 0.107 0.000 0.873 46 S CB 2.269 65.502 63.200 0.054 0.000 1.108 46 S HN 0.492 nan 8.310 nan 0.000 0.477 47 V N 2.512 122.479 119.914 0.089 0.000 2.668 47 V HA 0.541 4.662 4.120 0.000 0.000 0.304 47 V C -1.560 174.568 176.094 0.057 0.000 1.071 47 V CA -0.789 61.562 62.300 0.086 0.000 0.894 47 V CB 1.655 33.523 31.823 0.075 0.000 1.008 47 V HN 1.060 nan 8.190 nan 0.000 0.425 48 D N 4.341 124.777 120.400 0.059 0.000 2.451 48 D HA 0.152 4.792 4.640 0.000 0.000 0.259 48 D C 1.201 177.486 176.300 -0.024 0.000 1.201 48 D CA 0.206 54.215 54.000 0.015 0.000 1.028 48 D CB 0.558 41.366 40.800 0.013 0.000 1.095 48 D HN 0.671 nan 8.370 nan 0.000 0.539 49 E N 0.310 120.485 120.200 -0.041 0.000 2.130 49 E HA -0.375 3.975 4.350 0.000 0.000 0.196 49 E C 0.845 177.399 176.600 -0.077 0.000 0.998 49 E CA 1.262 57.633 56.400 -0.049 0.000 0.806 49 E CB -0.441 29.235 29.700 -0.040 0.000 0.738 49 E HN 0.623 nan 8.360 nan 0.000 0.459 50 N N 0.129 118.734 118.700 -0.157 0.000 2.461 50 N HA -0.025 4.715 4.740 0.000 0.000 0.188 50 N C 0.661 176.057 175.510 -0.189 0.000 1.134 50 N CA 0.639 53.532 53.050 -0.262 0.000 0.878 50 N CB 0.157 38.292 38.487 -0.586 0.000 0.972 50 N HN 0.439 nan 8.380 nan 0.000 0.456 51 G N 0.944 109.709 108.800 -0.058 0.000 2.143 51 G HA2 -0.206 3.755 3.960 0.000 0.000 0.249 51 G HA3 -0.206 3.755 3.960 0.000 0.000 0.249 51 G C -0.585 174.470 174.900 0.259 0.000 0.981 51 G CA -0.097 45.055 45.100 0.088 0.000 0.665 51 G HN 0.471 nan 8.290 nan 0.000 0.528 52 H N -0.204 118.926 119.070 0.099 0.000 2.723 52 H HA 0.539 5.095 4.556 0.000 0.000 0.294 52 H C 0.722 176.121 175.328 0.118 0.000 1.079 52 H CA -0.405 55.717 56.048 0.124 0.000 1.411 52 H CB 0.815 30.645 29.762 0.114 0.000 1.439 52 H HN 0.465 nan 8.280 nan 0.000 0.474 53 M N 2.915 122.659 119.600 0.240 0.000 2.277 53 M HA 0.365 4.845 4.480 0.000 0.000 0.350 53 M C -0.333 176.128 176.300 0.268 0.000 1.180 53 M CA -0.171 55.218 55.300 0.148 0.000 1.103 53 M CB 0.518 33.062 32.600 -0.094 0.000 1.577 53 M HN 0.731 nan 8.290 nan 0.000 0.459 54 S N 2.975 118.808 115.700 0.220 0.000 2.638 54 S HA 1.006 5.476 4.470 0.000 0.000 0.274 54 S C -1.281 173.368 174.600 0.081 0.000 1.157 54 S CA -0.672 57.674 58.200 0.244 0.000 0.826 54 S CB 1.843 65.116 63.200 0.122 0.000 1.139 54 S HN 1.051 nan 8.310 nan 0.000 0.474 55 A N 0.591 123.382 122.820 -0.049 0.000 2.609 55 A HA 0.932 5.252 4.320 0.000 0.000 0.291 55 A C -0.583 176.813 177.584 -0.313 0.000 1.096 55 A CA -0.441 51.394 52.037 -0.337 0.000 0.684 55 A CB 1.260 19.753 19.000 -0.845 0.000 1.282 55 A HN 1.835 nan 8.150 nan 0.000 0.412 56 T N -1.332 113.033 114.554 -0.314 0.000 2.886 56 T HA 0.857 5.207 4.350 0.000 0.000 0.292 56 T C -0.411 174.144 174.700 -0.243 0.000 1.012 56 T CA 0.016 61.963 62.100 -0.255 0.000 0.982 56 T CB 1.586 70.348 68.868 -0.177 0.000 1.018 56 T HN 2.147 nan 8.240 nan 0.000 0.451 57 A N 2.251 124.943 122.820 -0.215 0.000 2.413 57 A HA 0.881 5.201 4.320 0.000 0.000 0.307 57 A C -0.651 176.863 177.584 -0.116 0.000 1.087 57 A CA -1.048 50.890 52.037 -0.166 0.000 0.750 57 A CB 1.844 20.737 19.000 -0.177 0.000 1.296 57 A HN 1.018 nan 8.150 nan 0.000 0.423 58 K N 0.680 121.040 120.400 -0.067 0.000 2.371 58 K HA 0.703 5.023 4.320 0.000 0.000 0.251 58 K C -0.350 176.256 176.600 0.009 0.000 0.934 58 K CA -0.097 56.173 56.287 -0.027 0.000 0.798 58 K CB 2.120 34.615 32.500 -0.010 0.000 1.204 58 K HN 1.441 nan 8.250 nan 0.000 0.427 59 G N 2.083 110.898 108.800 0.024 0.000 2.489 59 G HA2 0.214 4.174 3.960 0.000 0.000 0.291 59 G HA3 0.214 4.174 3.960 0.000 0.000 0.291 59 G C -1.969 172.977 174.900 0.077 0.000 1.487 59 G CA -1.014 44.114 45.100 0.048 0.000 0.795 59 G HN 0.593 nan 8.290 nan 0.000 0.513 60 R N 0.039 120.592 120.500 0.089 0.000 2.308 60 R HA 0.635 4.975 4.340 0.000 0.000 0.305 60 R C -0.703 175.625 176.300 0.046 0.000 1.053 60 R CA -0.352 55.811 56.100 0.106 0.000 0.957 60 R CB 1.068 31.381 30.300 0.023 0.000 1.022 60 R HN 0.382 nan 8.270 nan 0.000 0.461 61 V N 4.410 124.377 119.914 0.089 0.000 2.604 61 V HA 0.480 4.600 4.120 0.000 0.000 0.305 61 V C 0.002 176.158 176.094 0.102 0.000 1.043 61 V CA -1.107 61.239 62.300 0.077 0.000 0.888 61 V CB 1.661 33.536 31.823 0.087 0.000 0.995 61 V HN 0.702 nan 8.190 nan 0.000 0.429 62 R N 2.879 123.424 120.500 0.074 0.000 2.196 62 R HA 0.432 4.772 4.340 0.000 0.000 0.340 62 R C -0.761 175.601 176.300 0.103 0.000 1.043 62 R CA -0.765 55.384 56.100 0.083 0.000 0.883 62 R CB 1.136 31.462 30.300 0.043 0.000 1.078 62 R HN 0.508 nan 8.270 nan 0.000 0.462 63 L N 3.476 124.789 121.223 0.150 0.000 2.461 63 L HA -0.053 4.287 4.340 0.000 0.000 0.272 63 L C 1.889 178.773 176.870 0.024 0.000 1.197 63 L CA 0.379 55.279 54.840 0.099 0.000 0.836 63 L CB 0.356 42.472 42.059 0.096 0.000 1.105 63 L HN 0.503 nan 8.230 nan 0.000 0.477 64 L N 3.148 124.360 121.223 -0.018 0.000 2.261 64 L HA -0.179 4.161 4.340 0.000 0.000 0.216 64 L C 1.465 178.287 176.870 -0.079 0.000 1.114 64 L CA 1.431 56.249 54.840 -0.037 0.000 0.777 64 L CB -0.589 41.446 42.059 -0.040 0.000 0.910 64 L HN 0.964 nan 8.230 nan 0.000 0.440 65 N N -1.019 117.586 118.700 -0.159 0.000 2.313 65 N HA -0.109 4.631 4.740 0.000 0.000 0.207 65 N C 0.425 175.873 175.510 -0.103 0.000 1.141 65 N CA 0.318 53.227 53.050 -0.234 0.000 0.830 65 N CB -0.379 37.772 38.487 -0.561 0.000 1.008 65 N HN 0.194 nan 8.380 nan 0.000 0.481 66 N N -1.252 117.461 118.700 0.021 0.000 2.948 66 N HA -0.157 4.584 4.740 0.000 0.000 0.239 66 N C -1.419 174.272 175.510 0.301 0.000 0.954 66 N CA 0.545 53.671 53.050 0.126 0.000 0.941 66 N CB -1.656 36.882 38.487 0.086 0.000 1.101 66 N HN 0.529 nan 8.380 nan 0.000 0.579 67 W N 0.650 121.948 121.300 -0.003 0.000 2.272 67 W HA 0.252 4.912 4.660 0.000 0.000 0.318 67 W C 0.156 176.697 176.519 0.036 0.000 1.255 67 W CA -0.603 56.748 57.345 0.009 0.000 1.200 67 W CB 0.610 30.061 29.460 -0.015 0.000 1.170 67 W HN -0.040 nan 8.180 nan 0.000 0.549 68 D N 2.617 123.168 120.400 0.251 0.000 2.303 68 D HA 0.324 4.964 4.640 0.000 0.000 0.236 68 D C -0.715 175.733 176.300 0.248 0.000 1.068 68 D CA -0.066 54.050 54.000 0.193 0.000 0.830 68 D CB 1.662 42.531 40.800 0.114 0.000 1.109 68 D HN 0.130 nan 8.370 nan 0.000 0.496 69 V N -0.121 119.958 119.914 0.274 0.000 2.914 69 V HA 0.553 4.674 4.120 0.000 0.000 0.314 69 V C -0.253 176.003 176.094 0.270 0.000 1.084 69 V CA -0.930 61.535 62.300 0.274 0.000 0.963 69 V CB 1.690 33.720 31.823 0.345 0.000 1.025 69 V HN 0.523 nan 8.190 nan 0.000 0.432 70 c N 4.187 122.909 118.600 0.204 0.000 2.281 70 c HA 0.799 5.370 4.570 0.000 0.000 0.336 70 c C 1.031 175.178 174.090 0.095 0.000 1.217 70 c CA 0.198 56.620 56.329 0.155 0.000 1.730 70 c CB -0.474 42.070 42.510 0.057 0.000 2.338 70 c HN 1.214 nan 8.230 nan 0.000 0.521 71 A N 4.165 127.027 122.820 0.070 0.000 2.327 71 A HA 0.530 4.850 4.320 0.000 0.000 0.283 71 A C -0.202 177.363 177.584 -0.032 0.000 1.127 71 A CA -0.229 51.813 52.037 0.009 0.000 0.810 71 A CB 0.365 19.360 19.000 -0.009 0.000 1.066 71 A HN 0.842 nan 8.150 nan 0.000 0.492 72 D N 3.032 123.393 120.400 -0.064 0.000 2.414 72 D HA 0.419 5.060 4.640 0.000 0.000 0.232 72 D C -0.540 175.686 176.300 -0.124 0.000 1.070 72 D CA -0.015 53.936 54.000 -0.082 0.000 0.839 72 D CB 1.350 42.109 40.800 -0.069 0.000 1.079 72 D HN 0.383 nan 8.370 nan 0.000 0.521 73 M N 1.434 120.938 119.600 -0.159 0.000 2.598 73 M HA 0.495 4.976 4.480 0.000 0.000 0.317 73 M C -0.320 175.777 176.300 -0.338 0.000 1.179 73 M CA -1.112 54.052 55.300 -0.226 0.000 0.936 73 M CB 2.186 34.674 32.600 -0.187 0.000 1.713 73 M HN -0.046 nan 8.290 nan 0.000 0.460 74 V N 0.514 120.088 119.914 -0.566 0.000 2.656 74 V HA 0.929 5.049 4.120 0.000 0.000 0.307 74 V C 0.110 175.644 176.094 -0.934 0.000 1.051 74 V CA -0.700 61.134 62.300 -0.777 0.000 0.893 74 V CB 1.998 33.189 31.823 -1.053 0.000 0.999 74 V HN 1.034 nan 8.190 nan 0.000 0.426 75 G N 1.512 109.919 108.800 -0.655 0.000 2.638 75 G HA2 0.716 4.676 3.960 0.000 0.000 0.302 75 G HA3 0.716 4.676 3.960 0.000 0.000 0.302 75 G C -0.660 173.955 174.900 -0.474 0.000 1.365 75 G CA -0.455 44.297 45.100 -0.581 0.000 0.987 75 G HN 0.785 nan 8.290 nan 0.000 0.495 76 T N -1.033 113.287 114.554 -0.389 0.000 2.856 76 T HA 0.750 5.101 4.350 0.000 0.000 0.283 76 T C -0.962 173.541 174.700 -0.328 0.000 1.008 76 T CA -0.703 61.315 62.100 -0.137 0.000 0.997 76 T CB 1.563 70.503 68.868 0.119 0.000 0.992 76 T HN 0.218 nan 8.240 nan 0.000 0.454 77 F N 0.683 120.636 119.950 0.006 0.000 2.469 77 F HA 0.588 5.115 4.527 0.000 0.000 0.332 77 F C 0.751 176.626 175.800 0.126 0.000 1.103 77 F CA -0.822 57.200 58.000 0.037 0.000 0.979 77 F CB 2.283 41.167 39.000 -0.193 0.000 1.137 77 F HN 0.532 nan 8.300 nan 0.000 0.463 78 T N 1.984 116.766 114.554 0.379 0.000 2.794 78 T HA 0.330 4.680 4.350 0.000 0.000 0.280 78 T C -0.816 174.143 174.700 0.432 0.000 0.987 78 T CA -0.757 61.517 62.100 0.289 0.000 0.993 78 T CB 0.877 69.849 68.868 0.173 0.000 0.939 78 T HN 0.384 nan 8.240 nan 0.000 0.449 79 D N 2.033 122.639 120.400 0.343 0.000 2.339 79 D HA 0.466 5.106 4.640 0.000 0.000 0.245 79 D C 0.858 177.196 176.300 0.064 0.000 1.115 79 D CA -0.031 54.106 54.000 0.228 0.000 0.917 79 D CB 0.810 41.733 40.800 0.206 0.000 1.192 79 D HN 0.583 nan 8.370 nan 0.000 0.428 80 T N -2.865 111.640 114.554 -0.082 0.000 2.724 80 T HA 0.250 4.600 4.350 0.000 0.000 0.274 80 T C 0.862 175.507 174.700 -0.091 0.000 0.984 80 T CA -0.834 61.226 62.100 -0.068 0.000 1.024 80 T CB 1.158 69.974 68.868 -0.086 0.000 1.320 80 T HN 0.472 nan 8.240 nan 0.000 0.555 81 E N 0.038 120.192 120.200 -0.077 0.000 2.478 81 E HA -0.106 4.245 4.350 0.000 0.000 0.198 81 E C -0.277 176.257 176.600 -0.110 0.000 1.046 81 E CA 0.540 56.898 56.400 -0.071 0.000 0.870 81 E CB 0.039 29.709 29.700 -0.050 0.000 0.818 81 E HN 0.604 nan 8.360 nan 0.000 0.527 82 D N 1.196 121.490 120.400 -0.177 0.000 2.440 82 D HA 0.147 4.788 4.640 0.000 0.000 0.239 82 D C -1.867 174.259 176.300 -0.290 0.000 1.084 82 D CA -2.443 51.420 54.000 -0.228 0.000 0.843 82 D CB 1.968 42.578 40.800 -0.318 0.000 1.097 82 D HN -0.132 nan 8.370 nan 0.000 0.531 83 P HA -0.098 nan 4.420 nan 0.000 0.222 83 P C 0.700 177.870 177.300 -0.217 0.000 1.142 83 P CA 0.691 63.711 63.100 -0.133 0.000 0.788 83 P CB 0.310 32.033 31.700 0.038 0.000 0.767 84 A N -1.329 121.299 122.820 -0.320 0.000 2.348 84 A HA 0.119 4.439 4.320 0.000 0.000 0.224 84 A C 0.797 178.056 177.584 -0.541 0.000 1.227 84 A CA 0.164 51.941 52.037 -0.433 0.000 0.885 84 A CB -0.213 18.604 19.000 -0.305 0.000 0.933 84 A HN 0.122 nan 8.150 nan 0.000 0.506 85 K N -0.003 119.984 120.400 -0.688 0.000 2.394 85 K HA 0.618 4.938 4.320 0.000 0.000 0.260 85 K C -1.658 174.688 176.600 -0.424 0.000 0.967 85 K CA -0.197 55.780 56.287 -0.516 0.000 0.855 85 K CB 1.361 33.420 32.500 -0.736 0.000 1.101 85 K HN 0.209 nan 8.250 nan 0.000 0.433 86 F N 0.969 121.093 119.950 0.290 0.000 2.598 86 F HA 0.442 4.970 4.527 0.000 0.000 0.327 86 F C 0.090 176.117 175.800 0.378 0.000 1.057 86 F CA -1.149 57.050 58.000 0.331 0.000 0.957 86 F CB 1.531 40.802 39.000 0.452 0.000 1.278 86 F HN 0.104 nan 8.300 nan 0.000 0.484 87 K N 2.006 122.703 120.400 0.495 0.000 2.240 87 K HA 0.462 4.782 4.320 0.000 0.000 0.271 87 K C -0.915 175.840 176.600 0.258 0.000 1.018 87 K CA -0.310 56.174 56.287 0.329 0.000 0.874 87 K CB 1.188 33.822 32.500 0.224 0.000 1.098 87 K HN 0.628 nan 8.250 nan 0.000 0.458 88 M N 3.746 123.449 119.600 0.173 0.000 2.167 88 M HA 0.325 4.805 4.480 0.000 0.000 0.333 88 M C -1.139 175.188 176.300 0.045 0.000 1.030 88 M CA -0.608 54.624 55.300 -0.112 0.000 0.963 88 M CB 0.882 33.264 32.600 -0.365 0.000 1.589 88 M HN 0.375 nan 8.290 nan 0.000 0.431 89 K N 5.240 125.637 120.400 -0.005 0.000 2.211 89 K HA 0.418 4.738 4.320 0.000 0.000 0.275 89 K C -1.942 174.757 176.600 0.166 0.000 1.024 89 K CA -0.421 55.938 56.287 0.119 0.000 0.887 89 K CB 0.879 33.475 32.500 0.158 0.000 1.084 89 K HN 0.678 nan 8.250 nan 0.000 0.463 90 Y N 1.542 121.899 120.300 0.096 0.000 2.553 90 Y HA 0.748 5.298 4.550 0.000 0.000 0.347 90 Y C -1.408 174.609 175.900 0.195 0.000 1.019 90 Y CA -1.312 56.752 58.100 -0.059 0.000 1.032 90 Y CB 0.827 39.187 38.460 -0.168 0.000 1.284 90 Y HN 0.704 nan 8.280 nan 0.000 0.466 91 W N 0.724 122.024 121.300 0.001 0.000 2.988 91 W HA 0.900 5.561 4.660 0.000 0.000 0.355 91 W C -1.200 175.317 176.519 -0.004 0.000 1.233 91 W CA -1.725 55.586 57.345 -0.058 0.000 1.176 91 W CB 1.096 30.494 29.460 -0.104 0.000 1.477 91 W HN 0.876 nan 8.180 nan 0.000 0.582 92 G N 0.000 108.874 108.800 0.123 0.000 2.489 92 G HA2 0.471 4.432 3.960 0.000 0.000 0.327 92 G HA3 0.471 4.432 3.960 0.000 0.000 0.327 92 G C 0.276 175.198 174.900 0.037 0.000 1.189 92 G CA -0.444 44.639 45.100 -0.027 0.000 0.962 92 G HN 1.365 nan 8.290 nan 0.000 0.486 93 V N -1.865 118.025 119.914 -0.039 0.000 2.548 93 V HA 0.315 4.435 4.120 0.000 0.000 0.249 93 V C 1.411 177.476 176.094 -0.048 0.000 1.055 93 V CA 1.384 63.685 62.300 0.003 0.000 1.065 93 V CB -0.981 30.830 31.823 -0.019 0.000 0.681 93 V HN 0.923 nan 8.190 nan 0.000 0.462 94 A N 1.229 123.938 122.820 -0.184 0.000 2.320 94 A HA 0.556 4.877 4.320 0.000 0.000 0.287 94 A C 1.511 178.885 177.584 -0.351 0.000 1.181 94 A CA 0.360 52.175 52.037 -0.370 0.000 0.831 94 A CB 0.828 19.324 19.000 -0.840 0.000 1.102 94 A HN 0.801 nan 8.150 nan 0.000 0.513 95 S N 2.101 117.708 115.700 -0.155 0.000 2.469 95 S HA -0.176 4.295 4.470 0.000 0.000 0.238 95 S C 1.219 175.827 174.600 0.013 0.000 0.998 95 S CA 1.695 59.876 58.200 -0.033 0.000 0.957 95 S CB -0.795 62.426 63.200 0.036 0.000 0.764 95 S HN 1.103 nan 8.310 nan 0.000 0.514 96 F N 0.879 120.871 119.950 0.069 0.000 2.743 96 F HA 0.493 5.021 4.527 0.001 0.000 0.297 96 F C 0.476 176.319 175.800 0.072 0.000 1.131 96 F CA -1.009 57.029 58.000 0.064 0.000 1.426 96 F CB -0.622 38.419 39.000 0.068 0.000 1.116 96 F HN 0.028 nan 8.300 nan 0.000 0.583 97 L N 1.830 122.927 121.223 -0.210 0.000 2.439 97 L HA 0.151 4.491 4.340 0.000 0.000 0.269 97 L C 0.798 177.702 176.870 0.056 0.000 1.179 97 L CA -0.405 54.405 54.840 -0.050 0.000 0.828 97 L CB 0.415 42.391 42.059 -0.139 0.000 1.106 97 L HN 0.225 nan 8.230 nan 0.000 0.467 98 Q N 2.324 122.195 119.800 0.118 0.000 2.386 98 Q HA 0.087 4.427 4.340 0.000 0.000 0.282 98 Q C -1.109 174.972 176.000 0.134 0.000 1.050 98 Q CA 0.473 56.367 55.803 0.152 0.000 0.918 98 Q CB 0.664 29.532 28.738 0.218 0.000 1.266 98 Q HN 0.493 nan 8.270 nan 0.000 0.423 99 K N 1.277 121.670 120.400 -0.011 0.000 2.385 99 K HA 0.862 5.182 4.320 0.000 0.000 0.248 99 K C -0.596 175.706 176.600 -0.498 0.000 0.955 99 K CA -0.608 55.521 56.287 -0.264 0.000 0.816 99 K CB 2.214 34.647 32.500 -0.111 0.000 1.250 99 K HN 0.828 nan 8.250 nan 0.000 0.434 100 G N 0.826 109.032 108.800 -0.990 0.000 2.341 100 G HA2 0.286 4.247 3.960 0.000 0.000 0.299 100 G HA3 0.286 4.247 3.960 0.000 0.000 0.299 100 G C -1.877 172.788 174.900 -0.393 0.000 1.274 100 G CA -0.903 43.872 45.100 -0.541 0.000 0.853 100 G HN 0.544 nan 8.290 nan 0.000 0.493 101 N N 0.481 119.212 118.700 0.052 0.000 2.478 101 N HA 0.555 5.296 4.740 0.000 0.000 0.291 101 N C -2.140 173.534 175.510 0.273 0.000 1.090 101 N CA -0.639 52.512 53.050 0.168 0.000 0.911 101 N CB 2.567 41.105 38.487 0.086 0.000 1.546 101 N HN 0.372 nan 8.380 nan 0.000 0.500 102 D N 0.260 120.857 120.400 0.328 0.000 2.601 102 D HA 0.282 4.922 4.640 0.000 0.000 0.230 102 D C -0.869 175.562 176.300 0.219 0.000 1.106 102 D CA -0.420 53.735 54.000 0.258 0.000 0.873 102 D CB 1.645 42.643 40.800 0.330 0.000 1.515 102 D HN 0.289 nan 8.370 nan 0.000 0.468 103 D N 0.018 120.489 120.400 0.119 0.000 2.357 103 D HA 0.174 4.815 4.640 0.000 0.000 0.242 103 D C -0.337 176.086 176.300 0.205 0.000 1.153 103 D CA 0.526 54.627 54.000 0.168 0.000 0.918 103 D CB 0.484 41.252 40.800 -0.052 0.000 1.181 103 D HN 0.319 nan 8.370 nan 0.000 0.435 104 H N 0.602 119.887 119.070 0.357 0.000 3.177 104 H HA 0.272 4.828 4.556 0.000 0.000 0.314 104 H C -1.413 174.301 175.328 0.644 0.000 1.059 104 H CA -0.753 55.544 56.048 0.416 0.000 1.515 104 H CB 0.311 30.430 29.762 0.595 0.000 1.672 104 H HN 0.186 nan 8.280 nan 0.000 0.514 105 W N 5.702 127.032 121.300 0.050 0.000 2.520 105 W HA 0.374 5.035 4.660 0.001 0.000 0.323 105 W C -0.699 175.755 176.519 -0.109 0.000 1.062 105 W CA -1.189 56.174 57.345 0.030 0.000 1.215 105 W CB 0.963 30.478 29.460 0.092 0.000 1.340 105 W HN 0.428 nan 8.180 nan 0.000 0.516 106 I N 5.825 126.363 120.570 -0.053 0.000 2.291 106 I HA 0.012 4.182 4.170 0.000 0.000 0.290 106 I C 1.103 177.135 176.117 -0.141 0.000 1.050 106 I CA -0.555 60.576 61.300 -0.282 0.000 1.245 106 I CB 0.512 37.998 38.000 -0.857 0.000 1.405 106 I HN 0.335 nan 8.210 nan 0.000 0.478 107 I N 3.510 124.064 120.570 -0.026 0.000 2.286 107 I HA -0.060 4.110 4.170 0.000 0.000 0.245 107 I C 0.777 176.871 176.117 -0.038 0.000 1.104 107 I CA 1.386 62.683 61.300 -0.006 0.000 1.397 107 I CB -0.506 37.497 38.000 0.005 0.000 1.072 107 I HN 0.552 nan 8.210 nan 0.000 0.417 108 D N -1.485 118.886 120.400 -0.048 0.000 2.648 108 D HA 0.434 5.074 4.640 0.000 0.000 0.244 108 D C -1.006 175.145 176.300 -0.249 0.000 1.244 108 D CA -0.149 53.817 54.000 -0.056 0.000 0.772 108 D CB 2.002 42.868 40.800 0.111 0.000 1.379 108 D HN -0.015 nan 8.370 nan 0.000 0.428 109 T N 0.029 114.284 114.554 -0.500 0.000 2.907 109 T HA 0.359 4.709 4.350 0.000 0.000 0.344 109 T C -1.441 172.736 174.700 -0.872 0.000 1.675 109 T CA -0.351 61.173 62.100 -0.960 0.000 1.076 109 T CB 0.961 69.517 68.868 -0.520 0.000 1.483 109 T HN 0.413 nan 8.240 nan 0.000 0.487 110 D N 1.210 121.122 120.400 -0.814 0.000 2.469 110 D HA 0.129 4.770 4.640 0.000 0.000 0.215 110 D C 0.785 177.090 176.300 0.007 0.000 1.154 110 D CA -0.027 53.822 54.000 -0.253 0.000 0.832 110 D CB -0.282 40.562 40.800 0.074 0.000 1.008 110 D HN 0.689 nan 8.370 nan 0.000 0.506 111 Y N 0.710 121.081 120.300 0.119 0.000 3.681 111 Y HA -0.352 4.198 4.550 0.001 0.000 0.406 111 Y C 1.421 177.398 175.900 0.129 0.000 1.163 111 Y CA 1.811 60.046 58.100 0.225 0.000 2.338 111 Y CB -1.545 36.991 38.460 0.126 0.000 0.885 111 Y HN 0.232 nan 8.280 nan 0.000 0.491 112 E N -1.279 119.062 120.200 0.235 0.000 2.431 112 E HA 0.129 4.479 4.350 0.000 0.000 0.200 112 E C 1.314 178.001 176.600 0.145 0.000 0.995 112 E CA 1.163 57.635 56.400 0.121 0.000 0.915 112 E CB 0.267 30.035 29.700 0.113 0.000 0.930 112 E HN 0.598 nan 8.360 nan 0.000 0.496 113 T N -0.155 114.572 114.554 0.288 0.000 3.177 113 T HA 0.150 4.500 4.350 0.000 0.000 0.262 113 T C -0.165 174.960 174.700 0.707 0.000 0.959 113 T CA -0.057 62.296 62.100 0.423 0.000 0.996 113 T CB 0.317 69.448 68.868 0.439 0.000 1.185 113 T HN 0.173 nan 8.240 nan 0.000 0.486 114 F N 0.821 121.042 119.950 0.451 0.000 2.643 114 F HA 0.915 5.442 4.527 0.001 0.000 0.314 114 F C -1.614 174.303 175.800 0.194 0.000 1.096 114 F CA -2.080 56.168 58.000 0.413 0.000 0.953 114 F CB 1.149 40.064 39.000 -0.142 0.000 1.345 114 F HN 0.087 nan 8.300 nan 0.000 0.468 115 A N 1.330 124.180 122.820 0.049 0.000 2.547 115 A HA 0.733 5.053 4.320 0.000 0.000 0.297 115 A C -2.216 175.458 177.584 0.150 0.000 1.056 115 A CA -0.766 51.141 52.037 -0.216 0.000 0.688 115 A CB 1.631 20.229 19.000 -0.671 0.000 1.282 115 A HN 1.003 nan 8.150 nan 0.000 0.400 116 V N 3.154 123.134 119.914 0.110 0.000 2.407 116 V HA 0.536 4.657 4.120 0.000 0.000 0.291 116 V C -0.187 175.978 176.094 0.118 0.000 1.018 116 V CA -0.502 61.885 62.300 0.144 0.000 0.842 116 V CB 1.426 33.321 31.823 0.121 0.000 0.996 116 V HN 0.930 nan 8.190 nan 0.000 0.426 117 Q N 3.883 123.795 119.800 0.186 0.000 2.297 117 Q HA 0.565 4.906 4.340 0.000 0.000 0.268 117 Q C -2.169 173.936 176.000 0.175 0.000 1.045 117 Q CA -0.596 55.295 55.803 0.146 0.000 0.861 117 Q CB 2.895 31.780 28.738 0.246 0.000 1.344 117 Q HN 0.726 nan 8.270 nan 0.000 0.452 118 Y N -0.106 120.126 120.300 -0.113 0.000 2.581 118 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 118 Y C -1.769 173.861 175.900 -0.450 0.000 1.108 118 Y CA -0.363 57.601 58.100 -0.227 0.000 1.033 118 Y CB 2.025 40.408 38.460 -0.129 0.000 1.318 118 Y HN 0.608 nan 8.280 nan 0.000 0.459 119 S N 3.119 117.934 115.700 -1.476 0.000 2.566 119 S HA 0.399 4.870 4.470 0.000 0.000 0.273 119 S C -1.774 171.990 174.600 -1.393 0.000 1.157 119 S CA -0.716 56.671 58.200 -1.355 0.000 0.938 119 S CB 1.043 63.561 63.200 -1.137 0.000 1.087 119 S HN 0.868 nan 8.310 nan 0.000 0.474 120 c N 4.229 122.225 118.600 -1.007 0.000 2.264 120 c HA 0.503 5.073 4.570 0.000 0.000 0.324 120 c C 1.382 175.267 174.090 -0.342 0.000 1.267 120 c CA -0.519 55.458 56.329 -0.586 0.000 1.618 120 c CB -0.332 41.967 42.510 -0.352 0.000 2.278 120 c HN 1.019 nan 8.230 nan 0.000 0.499 121 R N 2.787 123.155 120.500 -0.219 0.000 2.300 121 R HA 0.243 4.583 4.340 0.000 0.000 0.199 121 R C -0.642 175.624 176.300 -0.057 0.000 0.920 121 R CA 0.121 56.166 56.100 -0.091 0.000 1.046 121 R CB 0.223 30.514 30.300 -0.015 0.000 0.984 121 R HN 0.605 nan 8.270 nan 0.000 0.493 122 L N 0.721 121.900 121.223 -0.074 0.000 2.676 122 L HA 0.317 4.657 4.340 0.000 0.000 0.262 122 L C -1.746 175.096 176.870 -0.046 0.000 0.932 122 L CA -0.673 54.141 54.840 -0.045 0.000 0.932 122 L CB 1.654 43.695 42.059 -0.030 0.000 1.355 122 L HN -0.235 nan 8.230 nan 0.000 0.421 123 L N 4.404 125.606 121.223 -0.034 0.000 2.350 123 L HA 0.529 4.869 4.340 0.000 0.000 0.275 123 L C 0.378 177.236 176.870 -0.021 0.000 1.099 123 L CA 0.197 55.020 54.840 -0.029 0.000 0.808 123 L CB 0.975 43.021 42.059 -0.022 0.000 1.149 123 L HN 0.680 nan 8.230 nan 0.000 0.442 124 N N 1.822 120.510 118.700 -0.020 0.000 2.408 124 N HA 0.161 4.901 4.740 0.000 0.000 0.260 124 N C 0.828 176.329 175.510 -0.014 0.000 1.242 124 N CA -0.612 52.429 53.050 -0.015 0.000 0.959 124 N CB 0.886 39.365 38.487 -0.013 0.000 1.201 124 N HN 0.404 nan 8.380 nan 0.000 0.511 125 L N 0.851 122.067 121.223 -0.012 0.000 2.275 125 L HA -0.131 4.209 4.340 0.000 0.000 0.215 125 L C 1.404 178.266 176.870 -0.013 0.000 1.119 125 L CA 1.499 56.333 54.840 -0.010 0.000 0.790 125 L CB -1.368 40.686 42.059 -0.008 0.000 0.919 125 L HN 0.615 nan 8.230 nan 0.000 0.443 126 D N -1.375 119.016 120.400 -0.015 0.000 2.355 126 D HA 0.081 4.721 4.640 0.000 0.000 0.218 126 D C 1.611 177.894 176.300 -0.028 0.000 1.004 126 D CA 0.948 54.937 54.000 -0.018 0.000 0.880 126 D CB 0.135 40.926 40.800 -0.015 0.000 0.911 126 D HN 0.286 nan 8.370 nan 0.000 0.528 127 G N -0.237 108.544 108.800 -0.032 0.000 2.213 127 G HA2 -0.244 3.717 3.960 0.000 0.000 0.226 127 G HA3 -0.244 3.717 3.960 0.000 0.000 0.226 127 G C 0.562 175.417 174.900 -0.074 0.000 0.992 127 G CA 0.321 45.391 45.100 -0.050 0.000 0.632 127 G HN 0.785 nan 8.290 nan 0.000 0.511 128 T N -1.981 112.542 114.554 -0.051 0.000 2.788 128 T HA 0.521 4.871 4.350 0.000 0.000 0.280 128 T C 0.696 175.385 174.700 -0.018 0.000 0.984 128 T CA 0.069 62.145 62.100 -0.040 0.000 0.972 128 T CB 1.852 70.715 68.868 -0.007 0.000 1.039 128 T HN 1.037 nan 8.240 nan 0.000 0.530 129 c N 1.304 119.919 118.600 0.025 0.000 2.307 129 c HA 0.744 5.315 4.570 0.000 0.000 0.340 129 c C 1.636 175.728 174.090 0.004 0.000 1.275 129 c CA -0.013 56.330 56.329 0.022 0.000 1.811 129 c CB -0.768 41.800 42.510 0.096 0.000 2.372 129 c HN 1.046 nan 8.230 nan 0.000 0.531 130 A N 3.205 126.013 122.820 -0.021 0.000 2.030 130 A HA 0.195 4.515 4.320 0.000 0.000 0.215 130 A C 0.411 177.970 177.584 -0.041 0.000 1.164 130 A CA 0.980 53.001 52.037 -0.026 0.000 0.697 130 A CB -0.055 18.930 19.000 -0.024 0.000 0.827 130 A HN 0.865 nan 8.150 nan 0.000 0.457 131 D N -0.510 119.853 120.400 -0.062 0.000 2.478 131 D HA 0.434 5.074 4.640 0.000 0.000 0.240 131 D C -0.679 175.538 176.300 -0.138 0.000 1.364 131 D CA 0.179 54.129 54.000 -0.084 0.000 0.987 131 D CB 1.098 41.860 40.800 -0.063 0.000 1.328 131 D HN 0.195 nan 8.370 nan 0.000 0.584 132 S N 1.727 117.326 115.700 -0.168 0.000 2.671 132 S HA 0.893 5.363 4.470 0.000 0.000 0.299 132 S C -0.911 173.523 174.600 -0.278 0.000 1.116 132 S CA -0.857 57.159 58.200 -0.308 0.000 0.912 132 S CB 1.548 64.571 63.200 -0.295 0.000 1.130 132 S HN 0.495 nan 8.310 nan 0.000 0.501 133 Y N -1.655 118.354 120.300 -0.485 0.000 2.534 133 Y HA 0.851 5.401 4.550 0.000 0.000 0.345 133 Y C -0.784 174.897 175.900 -0.366 0.000 1.031 133 Y CA -0.829 56.969 58.100 -0.503 0.000 1.022 133 Y CB 1.426 39.462 38.460 -0.707 0.000 1.292 133 Y HN 0.889 nan 8.280 nan 0.000 0.459 134 S N 2.731 118.320 115.700 -0.185 0.000 2.533 134 S HA 0.779 5.249 4.470 0.000 0.000 0.271 134 S C -2.168 172.416 174.600 -0.027 0.000 1.143 134 S CA -0.549 57.642 58.200 -0.015 0.000 0.891 134 S CB 0.742 64.002 63.200 0.100 0.000 1.105 134 S HN 0.594 nan 8.310 nan 0.000 0.468 135 F N 2.049 122.083 119.950 0.140 0.000 2.563 135 F HA 0.674 5.202 4.527 0.000 0.000 0.316 135 F C -0.315 175.393 175.800 -0.154 0.000 1.076 135 F CA -0.692 57.268 58.000 -0.067 0.000 0.921 135 F CB 2.272 40.950 39.000 -0.537 0.000 1.209 135 F HN 0.329 nan 8.300 nan 0.000 0.462 136 V N 3.796 123.742 119.914 0.053 0.000 2.378 136 V HA 0.409 4.529 4.120 0.000 0.000 0.288 136 V C -0.830 175.329 176.094 0.108 0.000 1.016 136 V CA -0.713 61.657 62.300 0.117 0.000 0.840 136 V CB 1.003 32.915 31.823 0.149 0.000 0.994 136 V HN 0.464 nan 8.190 nan 0.000 0.431 137 F N 2.625 122.825 119.950 0.416 0.000 2.507 137 F HA 0.875 5.403 4.527 0.001 0.000 0.327 137 F C 0.461 176.672 175.800 0.684 0.000 1.068 137 F CA -0.649 57.627 58.000 0.459 0.000 0.965 137 F CB 2.009 41.139 39.000 0.218 0.000 1.192 137 F HN 0.529 nan 8.300 nan 0.000 0.476 138 A N 1.899 125.281 122.820 0.937 0.000 2.435 138 A HA 0.703 5.023 4.320 0.000 0.000 0.304 138 A C 0.480 178.442 177.584 0.631 0.000 1.064 138 A CA -0.674 51.834 52.037 0.784 0.000 0.727 138 A CB 1.652 20.811 19.000 0.265 0.000 1.284 138 A HN 0.789 nan 8.150 nan 0.000 0.415 139 R N 0.313 121.021 120.500 0.347 0.000 2.090 139 R HA 0.019 4.359 4.340 0.000 0.000 0.228 139 R C -0.116 176.262 176.300 0.130 0.000 1.110 139 R CA 1.423 57.510 56.100 -0.022 0.000 0.973 139 R CB 0.255 30.463 30.300 -0.153 0.000 0.869 139 R HN 0.764 nan 8.270 nan 0.000 0.440 140 D N -0.935 119.514 120.400 0.081 0.000 2.217 140 D HA 0.149 4.789 4.640 0.000 0.000 0.243 140 D C -1.944 174.212 176.300 -0.239 0.000 1.054 140 D CA -2.322 51.628 54.000 -0.082 0.000 0.838 140 D CB 1.930 42.700 40.800 -0.050 0.000 1.162 140 D HN -0.085 nan 8.370 nan 0.000 0.472 141 P HA -0.012 nan 4.420 nan 0.000 0.230 141 P C 0.898 177.991 177.300 -0.345 0.000 1.158 141 P CA 0.446 63.153 63.100 -0.655 0.000 0.769 141 P CB 0.443 31.586 31.700 -0.928 0.000 0.807 142 S N -1.327 114.223 115.700 -0.250 0.000 2.527 142 S HA 0.354 4.824 4.470 0.000 0.000 0.222 142 S C 1.223 175.711 174.600 -0.187 0.000 0.985 142 S CA 0.751 58.848 58.200 -0.172 0.000 0.921 142 S CB -0.353 62.774 63.200 -0.121 0.000 0.772 142 S HN 0.490 nan 8.310 nan 0.000 0.529 143 G N 0.824 109.466 108.800 -0.263 0.000 2.428 143 G HA2 -0.064 3.896 3.960 0.000 0.000 0.202 143 G HA3 -0.064 3.896 3.960 0.000 0.000 0.202 143 G C -0.929 173.755 174.900 -0.360 0.000 1.247 143 G CA -0.799 44.011 45.100 -0.483 0.000 1.020 143 G HN 0.218 nan 8.290 nan 0.000 0.529 144 F N 0.824 120.810 119.950 0.061 0.000 2.594 144 F HA 0.810 5.338 4.527 0.000 0.000 0.335 144 F C 1.127 176.938 175.800 0.019 0.000 1.058 144 F CA -0.361 57.670 58.000 0.052 0.000 0.981 144 F CB 1.379 40.397 39.000 0.030 0.000 1.289 144 F HN 0.799 nan 8.300 nan 0.000 0.490 145 S N 0.088 115.939 115.700 0.251 0.000 2.661 145 S HA 0.352 4.822 4.470 0.000 0.000 0.265 145 S C -2.160 172.508 174.600 0.114 0.000 1.225 145 S CA -0.974 57.302 58.200 0.127 0.000 0.986 145 S CB 0.876 64.129 63.200 0.089 0.000 1.008 145 S HN 0.382 nan 8.310 nan 0.000 0.565 146 P HA 0.040 nan 4.420 nan 0.000 0.219 146 P C 0.927 178.224 177.300 -0.005 0.000 1.150 146 P CA 0.960 64.078 63.100 0.030 0.000 0.814 146 P CB -0.031 31.680 31.700 0.018 0.000 0.787 147 E N -0.288 119.907 120.200 -0.008 0.000 2.051 147 E HA -0.135 4.216 4.350 0.000 0.000 0.192 147 E C 2.026 178.563 176.600 -0.106 0.000 0.991 147 E CA 1.066 57.442 56.400 -0.041 0.000 0.799 147 E CB -1.426 28.263 29.700 -0.019 0.000 0.748 147 E HN 0.090 nan 8.360 nan 0.000 0.449 148 V N 0.289 120.133 119.914 -0.118 0.000 2.427 148 V HA -0.232 3.888 4.120 0.000 0.000 0.248 148 V C 2.043 177.871 176.094 -0.443 0.000 1.051 148 V CA 1.610 63.710 62.300 -0.333 0.000 1.048 148 V CB -0.128 31.475 31.823 -0.366 0.000 0.666 148 V HN 0.168 nan 8.190 nan 0.000 0.456 149 Q N 0.940 120.622 119.800 -0.198 0.000 2.197 149 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 149 Q C 2.288 178.179 176.000 -0.181 0.000 0.984 149 Q CA 2.258 57.986 55.803 -0.125 0.000 0.869 149 Q CB -0.574 28.181 28.738 0.028 0.000 0.906 149 Q HN 0.780 nan 8.270 nan 0.000 0.426 150 K N 0.410 120.711 120.400 -0.165 0.000 2.155 150 K HA -0.056 4.265 4.320 0.000 0.000 0.203 150 K C 1.983 178.464 176.600 -0.198 0.000 1.052 150 K CA 0.749 56.949 56.287 -0.145 0.000 0.948 150 K CB -0.254 32.186 32.500 -0.099 0.000 0.728 150 K HN 0.284 nan 8.250 nan 0.000 0.448 151 I N 0.854 121.247 120.570 -0.294 0.000 2.233 151 I HA -0.213 3.958 4.170 0.000 0.000 0.243 151 I C 2.372 178.276 176.117 -0.355 0.000 1.093 151 I CA 0.526 61.630 61.300 -0.327 0.000 1.380 151 I CB -0.201 37.542 38.000 -0.430 0.000 1.067 151 I HN -0.178 nan 8.210 nan 0.000 0.413 152 V N 2.030 121.646 119.914 -0.497 0.000 2.324 152 V HA -0.317 3.803 4.120 0.000 0.000 0.250 152 V C 2.648 178.576 176.094 -0.276 0.000 1.060 152 V CA 2.531 64.581 62.300 -0.417 0.000 1.042 152 V CB -0.988 30.537 31.823 -0.497 0.000 0.650 152 V HN 0.534 nan 8.190 nan 0.000 0.450 153 R N 0.896 121.259 120.500 -0.228 0.000 2.096 153 R HA -0.226 4.114 4.340 0.000 0.000 0.235 153 R C 2.215 178.432 176.300 -0.140 0.000 1.127 153 R CA 1.906 57.905 56.100 -0.168 0.000 0.968 153 R CB -0.765 29.463 30.300 -0.120 0.000 0.861 153 R HN 0.605 nan 8.270 nan 0.000 0.440 154 Q N 0.683 120.399 119.800 -0.139 0.000 2.084 154 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 154 Q C 1.790 177.721 176.000 -0.115 0.000 0.978 154 Q CA 1.214 56.951 55.803 -0.110 0.000 0.844 154 Q CB 0.127 28.805 28.738 -0.100 0.000 0.898 154 Q HN 0.250 nan 8.270 nan 0.000 0.426 155 R N 0.384 120.805 120.500 -0.133 0.000 2.092 155 R HA -0.100 4.240 4.340 0.000 0.000 0.231 155 R C 2.164 178.373 176.300 -0.153 0.000 1.119 155 R CA 1.481 57.503 56.100 -0.130 0.000 0.970 155 R CB -0.524 29.721 30.300 -0.092 0.000 0.864 155 R HN 0.542 nan 8.270 nan 0.000 0.440 156 Q N 0.346 120.060 119.800 -0.144 0.000 2.124 156 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 156 Q C 1.933 177.892 176.000 -0.068 0.000 0.977 156 Q CA 1.482 57.235 55.803 -0.083 0.000 0.850 156 Q CB -0.089 28.567 28.738 -0.136 0.000 0.901 156 Q HN 0.269 nan 8.270 nan 0.000 0.429 157 E N 1.284 121.433 120.200 -0.085 0.000 2.106 157 E HA -0.184 4.166 4.350 0.000 0.000 0.192 157 E C 1.377 177.914 176.600 -0.105 0.000 0.984 157 E CA 1.182 57.540 56.400 -0.070 0.000 0.806 157 E CB 0.148 29.813 29.700 -0.058 0.000 0.750 157 E HN 0.330 nan 8.360 nan 0.000 0.458 158 E N -0.417 119.691 120.200 -0.153 0.000 2.268 158 E HA -0.091 4.259 4.350 0.000 0.000 0.195 158 E C 1.575 177.911 176.600 -0.441 0.000 0.995 158 E CA 0.678 56.960 56.400 -0.196 0.000 0.836 158 E CB 0.037 29.640 29.700 -0.162 0.000 0.763 158 E HN 0.327 nan 8.360 nan 0.000 0.491 159 L N -0.623 120.271 121.223 -0.549 0.000 2.592 159 L HA 0.085 4.426 4.340 0.000 0.000 0.227 159 L C 0.346 176.956 176.870 -0.433 0.000 1.127 159 L CA -0.294 53.959 54.840 -0.978 0.000 0.884 159 L CB 0.173 41.776 42.059 -0.760 0.000 1.065 159 L HN 0.219 nan 8.230 nan 0.000 0.457 160 c N -0.108 118.391 118.600 -0.168 0.000 4.507 160 c HA -0.152 4.419 4.570 0.000 0.000 0.285 160 c C 1.319 175.405 174.090 -0.006 0.000 1.335 160 c CA 0.101 56.419 56.329 -0.018 0.000 1.953 160 c CB -2.708 39.853 42.510 0.085 0.000 1.262 160 c HN 0.512 nan 8.230 nan 0.000 0.776 161 L N -0.550 120.668 121.223 -0.008 0.000 2.906 161 L HA 0.348 4.688 4.340 0.000 0.000 0.255 161 L C 1.504 178.447 176.870 0.122 0.000 1.166 161 L CA 0.496 55.356 54.840 0.034 0.000 0.977 161 L CB -0.054 42.028 42.059 0.037 0.000 1.313 161 L HN 0.502 nan 8.230 nan 0.000 0.549 162 A N 0.720 123.589 122.820 0.082 0.000 2.567 162 A HA 0.133 4.454 4.320 0.000 0.000 0.240 162 A C 1.046 178.679 177.584 0.082 0.000 1.053 162 A CA 0.411 52.496 52.037 0.081 0.000 0.755 162 A CB -0.158 18.856 19.000 0.022 0.000 0.978 162 A HN 0.637 nan 8.150 nan 0.000 0.507 163 R N 0.186 120.750 120.500 0.107 0.000 3.963 163 R HA -0.200 4.140 4.340 0.000 0.000 0.394 163 R C 0.658 177.007 176.300 0.082 0.000 1.131 163 R CA 1.759 57.908 56.100 0.082 0.000 1.059 163 R CB -1.681 28.642 30.300 0.039 0.000 1.614 163 R HN 0.901 nan 8.270 nan 0.000 0.546 164 Q N -0.800 119.065 119.800 0.109 0.000 2.247 164 Q HA 0.148 4.488 4.340 0.000 0.000 0.211 164 Q C -0.525 175.427 176.000 -0.080 0.000 0.861 164 Q CA 0.148 55.939 55.803 -0.020 0.000 0.949 164 Q CB 0.523 29.197 28.738 -0.106 0.000 1.115 164 Q HN 0.250 nan 8.270 nan 0.000 0.507 165 Y N 0.330 120.612 120.300 -0.031 0.000 2.354 165 Y HA 0.442 4.993 4.550 0.000 0.000 0.322 165 Y C 0.291 176.180 175.900 -0.018 0.000 1.253 165 Y CA -0.599 57.482 58.100 -0.032 0.000 1.272 165 Y CB 0.935 39.384 38.460 -0.019 0.000 1.255 165 Y HN -0.192 nan 8.280 nan 0.000 0.500 166 R N 1.007 121.596 120.500 0.149 0.000 2.744 166 R HA 0.473 4.813 4.340 0.000 0.000 0.279 166 R C -1.659 174.702 176.300 0.102 0.000 0.977 166 R CA -1.191 54.964 56.100 0.091 0.000 0.906 166 R CB 1.562 31.885 30.300 0.038 0.000 1.197 166 R HN 0.359 nan 8.270 nan 0.000 0.463 167 L N 3.081 124.352 121.223 0.080 0.000 2.453 167 L HA 0.257 4.598 4.340 0.000 0.000 0.272 167 L C -0.008 176.900 176.870 0.064 0.000 1.182 167 L CA 0.383 55.271 54.840 0.080 0.000 0.858 167 L CB 0.397 42.492 42.059 0.060 0.000 1.120 167 L HN 0.490 nan 8.230 nan 0.000 0.474 168 I N 5.850 126.465 120.570 0.076 0.000 2.321 168 I HA 0.297 4.467 4.170 0.000 0.000 0.291 168 I C -1.943 174.137 176.117 -0.063 0.000 0.998 168 I CA -1.779 59.529 61.300 0.014 0.000 1.227 168 I CB 1.584 39.610 38.000 0.043 0.000 1.368 168 I HN 0.471 nan 8.210 nan 0.000 0.466 169 P HA 0.204 nan 4.420 nan 0.000 0.278 169 P C -1.128 176.023 177.300 -0.248 0.000 1.238 169 P CA -0.144 62.908 63.100 -0.080 0.000 0.794 169 P CB 0.634 32.313 31.700 -0.036 0.000 0.955 170 H N 2.652 121.764 119.070 0.071 0.000 2.860 170 H HA 0.212 4.768 4.556 0.000 0.000 0.312 170 H C 0.046 175.416 175.328 0.069 0.000 0.995 170 H CA -0.307 55.794 56.048 0.088 0.000 1.311 170 H CB 0.892 30.705 29.762 0.084 0.000 1.478 170 H HN 0.459 nan 8.280 nan 0.000 0.508 171 N N 0.700 119.500 118.700 0.167 0.000 2.377 171 N HA 0.090 4.830 4.740 0.000 0.000 0.259 171 N C 0.961 176.560 175.510 0.149 0.000 1.332 171 N CA -0.050 53.081 53.050 0.134 0.000 0.877 171 N CB 0.587 39.134 38.487 0.099 0.000 1.299 171 N HN 0.641 nan 8.380 nan 0.000 0.501 172 G N 0.846 109.750 108.800 0.173 0.000 2.395 172 G HA2 -0.414 3.547 3.960 0.000 0.000 0.300 172 G HA3 -0.414 3.547 3.960 0.000 0.000 0.300 172 G C 0.377 175.361 174.900 0.140 0.000 0.998 172 G CA 0.840 46.029 45.100 0.149 0.000 1.046 172 G HN 0.590 nan 8.290 nan 0.000 0.513 173 Y N -0.586 119.745 120.300 0.052 0.000 2.352 173 Y HA 0.083 4.633 4.550 0.000 0.000 0.292 173 Y C 2.103 178.021 175.900 0.030 0.000 1.136 173 Y CA 1.142 59.262 58.100 0.033 0.000 1.227 173 Y CB 0.101 38.577 38.460 0.027 0.000 0.991 173 Y HN 0.449 nan 8.280 nan 0.000 0.545 174 c N 0.647 119.269 118.600 0.036 0.000 2.352 174 c HA 0.776 5.346 4.570 0.000 0.000 0.387 174 c C 0.451 174.522 174.090 -0.032 0.000 1.294 174 c CA 0.142 56.450 56.329 -0.034 0.000 2.137 174 c CB 0.587 43.136 42.510 0.065 0.000 2.146 174 c HN 0.614 nan 8.230 nan 0.000 0.559 175 D N 0.000 120.379 120.400 -0.035 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683