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 2xvo_1_C DATA FIRST_RESID 12 DATA SEQUENCE VEWVFIPVIK DVTYEFKVDN NDNITELYVN GNKLGPASSL EMDFYFDVDV DATA SEQUENCE SNNQVRKFNN VFVLFGVIAT KDSNKIKMQL TLNPCDFVRG FVFPSXDPSQ DATA SEQUENCE LNNIFASNNK VSVSEKAFAI LNRKKEGAVS STINVYITQN TYTGNTKIEK DATA SEQUENCE IQQNTIIIEK NTGIVFKIPN DMLNIFRYST T 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.170 176.094 0.127 0.000 1.182 12 V CA 0.000 62.319 62.300 0.032 0.000 1.235 12 V CB 0.000 31.785 31.823 -0.062 0.000 1.184 13 E N 3.725 123.993 120.200 0.114 0.000 2.152 13 E HA 0.317 4.662 4.350 -0.008 0.000 0.285 13 E C -0.724 176.003 176.600 0.213 0.000 1.043 13 E CA -0.531 55.989 56.400 0.200 0.000 0.839 13 E CB 0.675 30.461 29.700 0.144 0.000 1.069 13 E HN 0.549 nan 8.360 nan 0.000 0.399 14 W N 3.230 124.548 121.300 0.030 0.000 2.137 14 W HA 0.238 4.893 4.660 -0.008 0.000 0.344 14 W C 0.016 176.598 176.519 0.106 0.000 1.286 14 W CA -0.206 57.164 57.345 0.041 0.000 1.240 14 W CB 0.528 29.975 29.460 -0.021 0.000 1.141 14 W HN 0.214 nan 8.180 nan 0.000 0.579 15 V N 4.632 124.769 119.914 0.371 0.000 2.628 15 V HA 0.471 4.587 4.120 -0.008 0.000 0.306 15 V C -1.128 175.220 176.094 0.423 0.000 1.045 15 V CA -1.357 61.170 62.300 0.377 0.000 0.905 15 V CB 1.319 33.369 31.823 0.379 0.000 0.997 15 V HN 0.263 nan 8.190 nan 0.000 0.436 16 F N 7.230 127.329 119.950 0.248 0.000 2.420 16 F HA 0.587 5.110 4.527 -0.007 0.000 0.352 16 F C -0.046 175.971 175.800 0.363 0.000 1.108 16 F CA -0.919 57.226 58.000 0.241 0.000 1.162 16 F CB 0.606 39.780 39.000 0.290 0.000 1.118 16 F HN 0.357 nan 8.300 nan 0.000 0.510 17 I N 8.811 129.259 120.570 -0.204 0.000 2.405 17 I HA 0.265 4.430 4.170 -0.008 0.000 0.280 17 I C -2.365 173.413 176.117 -0.565 0.000 1.027 17 I CA -2.146 59.070 61.300 -0.140 0.000 1.161 17 I CB 1.245 39.288 38.000 0.072 0.000 1.300 17 I HN 0.404 nan 8.210 nan 0.000 0.463 18 P HA 0.009 nan 4.420 nan 0.000 0.266 18 P C -0.458 176.580 177.300 -0.437 0.000 1.195 18 P CA -0.023 62.784 63.100 -0.489 0.000 0.768 18 P CB 0.701 32.270 31.700 -0.217 0.000 0.838 19 V N 5.358 124.913 119.914 -0.600 0.000 2.311 19 V HA 0.375 4.490 4.120 -0.008 0.000 0.275 19 V C 0.512 176.285 176.094 -0.536 0.000 1.022 19 V CA -0.181 61.609 62.300 -0.850 0.000 0.830 19 V CB -0.094 30.888 31.823 -1.401 0.000 1.012 19 V HN 0.416 nan 8.190 nan 0.000 0.452 20 I N 1.153 121.540 120.570 -0.304 0.000 3.145 20 I HA 0.664 4.829 4.170 -0.008 0.000 0.313 20 I C -0.195 175.913 176.117 -0.015 0.000 1.122 20 I CA -1.291 59.743 61.300 -0.442 0.000 0.987 20 I CB 1.996 39.591 38.000 -0.675 0.000 1.236 20 I HN 0.331 nan 8.210 nan 0.000 0.453 21 K N 1.786 122.279 120.400 0.155 0.000 2.414 21 K HA 0.021 4.336 4.320 -0.008 0.000 0.272 21 K C -0.309 176.334 176.600 0.071 0.000 0.993 21 K CA 0.597 56.983 56.287 0.165 0.000 0.964 21 K CB 0.191 32.821 32.500 0.217 0.000 0.925 21 K HN 0.852 nan 8.250 nan 0.000 0.487 22 D N 0.143 120.568 120.400 0.043 0.000 3.012 22 D HA -0.159 4.476 4.640 -0.008 0.000 0.222 22 D C -0.786 175.471 176.300 -0.070 0.000 1.167 22 D CA 0.706 54.702 54.000 -0.007 0.000 0.854 22 D CB -1.204 39.593 40.800 -0.004 0.000 1.107 22 D HN 0.135 nan 8.370 nan 0.000 0.421 23 V N 0.459 120.317 119.914 -0.093 0.000 2.513 23 V HA 0.461 4.576 4.120 -0.008 0.000 0.299 23 V C 0.635 176.537 176.094 -0.320 0.000 1.035 23 V CA -0.408 61.722 62.300 -0.284 0.000 0.889 23 V CB 2.321 33.895 31.823 -0.415 0.000 0.988 23 V HN -0.032 nan 8.190 nan 0.000 0.440 24 T N 4.123 118.431 114.554 -0.410 0.000 2.795 24 T HA 0.608 4.953 4.350 -0.008 0.000 0.282 24 T C -1.106 173.298 174.700 -0.493 0.000 0.980 24 T CA -0.109 61.828 62.100 -0.272 0.000 1.012 24 T CB 0.569 69.349 68.868 -0.148 0.000 0.936 24 T HN 0.442 nan 8.240 nan 0.000 0.457 25 Y N 1.512 121.773 120.300 -0.064 0.000 2.345 25 Y HA 0.412 4.958 4.550 -0.006 0.000 0.331 25 Y C 0.569 176.428 175.900 -0.068 0.000 0.959 25 Y CA -0.929 57.100 58.100 -0.118 0.000 1.204 25 Y CB 1.103 39.565 38.460 0.003 0.000 1.135 25 Y HN 0.583 nan 8.280 nan 0.000 0.477 26 E N 3.763 123.923 120.200 -0.066 0.000 2.155 26 E HA 0.378 4.723 4.350 -0.008 0.000 0.264 26 E C -1.451 175.130 176.600 -0.032 0.000 0.886 26 E CA -0.665 55.754 56.400 0.030 0.000 0.752 26 E CB 1.221 30.925 29.700 0.006 0.000 1.133 26 E HN 0.396 nan 8.360 nan 0.000 0.414 27 F N 2.829 122.843 119.950 0.108 0.000 2.410 27 F HA 0.289 4.812 4.527 -0.007 0.000 0.349 27 F C 0.654 176.533 175.800 0.132 0.000 1.117 27 F CA -0.808 57.266 58.000 0.124 0.000 1.104 27 F CB 0.923 40.034 39.000 0.184 0.000 1.122 27 F HN -0.004 nan 8.300 nan 0.000 0.483 28 K N 3.730 124.301 120.400 0.286 0.000 2.234 28 K HA 0.530 4.845 4.320 -0.008 0.000 0.277 28 K C -0.850 175.879 176.600 0.215 0.000 1.038 28 K CA -0.440 55.978 56.287 0.219 0.000 0.888 28 K CB 1.975 34.597 32.500 0.203 0.000 1.091 28 K HN 0.338 nan 8.250 nan 0.000 0.467 29 V N 3.718 123.739 119.914 0.179 0.000 2.487 29 V HA 0.089 4.205 4.120 -0.008 0.000 0.298 29 V C 0.041 176.203 176.094 0.113 0.000 1.028 29 V CA -1.037 61.361 62.300 0.163 0.000 0.860 29 V CB 1.806 33.733 31.823 0.174 0.000 0.991 29 V HN 0.789 nan 8.190 nan 0.000 0.427 30 D N 3.323 123.781 120.400 0.097 0.000 2.478 30 D HA 0.134 4.769 4.640 -0.008 0.000 0.269 30 D C 0.832 177.169 176.300 0.061 0.000 1.232 30 D CA -0.630 53.412 54.000 0.070 0.000 1.059 30 D CB 0.457 41.292 40.800 0.059 0.000 1.104 30 D HN 0.277 nan 8.370 nan 0.000 0.566 31 N N -0.333 118.396 118.700 0.047 0.000 2.364 31 N HA -0.110 4.625 4.740 -0.008 0.000 0.183 31 N C 0.378 175.912 175.510 0.040 0.000 1.022 31 N CA 0.567 53.641 53.050 0.041 0.000 0.883 31 N CB -0.274 38.231 38.487 0.031 0.000 0.965 31 N HN 0.404 nan 8.380 nan 0.000 0.438 32 N N 1.380 120.106 118.700 0.042 0.000 2.322 32 N HA -0.024 4.711 4.740 -0.008 0.000 0.194 32 N C -0.501 175.040 175.510 0.052 0.000 1.126 32 N CA 0.168 53.242 53.050 0.041 0.000 0.845 32 N CB 0.186 38.693 38.487 0.034 0.000 0.976 32 N HN 0.040 nan 8.380 nan 0.000 0.475 33 D N 0.286 120.725 120.400 0.065 0.000 2.870 33 D HA -0.153 4.482 4.640 -0.008 0.000 0.228 33 D C -0.706 175.652 176.300 0.096 0.000 1.147 33 D CA 0.827 54.878 54.000 0.085 0.000 0.757 33 D CB -1.477 39.369 40.800 0.078 0.000 1.091 33 D HN 0.287 nan 8.370 nan 0.000 0.429 34 N N 0.139 118.892 118.700 0.089 0.000 2.443 34 N HA 0.436 5.171 4.740 -0.008 0.000 0.295 34 N C 0.501 176.086 175.510 0.125 0.000 1.076 34 N CA -0.459 52.646 53.050 0.091 0.000 0.919 34 N CB 1.013 39.532 38.487 0.054 0.000 1.176 34 N HN 0.115 nan 8.380 nan 0.000 0.487 35 I N 1.326 121.992 120.570 0.160 0.000 2.436 35 I HA -0.006 4.159 4.170 -0.008 0.000 0.289 35 I C 1.677 177.879 176.117 0.143 0.000 1.083 35 I CA 0.058 61.489 61.300 0.217 0.000 1.372 35 I CB 0.540 38.748 38.000 0.347 0.000 1.408 35 I HN 0.637 nan 8.210 nan 0.000 0.516 36 T N 1.406 116.039 114.554 0.131 0.000 3.044 36 T HA 0.233 4.578 4.350 -0.008 0.000 0.255 36 T C 0.471 175.212 174.700 0.069 0.000 1.073 36 T CA 0.214 62.362 62.100 0.081 0.000 1.125 36 T CB 0.214 69.126 68.868 0.072 0.000 0.908 36 T HN 0.513 nan 8.240 nan 0.000 0.480 37 E N -0.300 119.951 120.200 0.086 0.000 2.390 37 E HA 0.661 5.006 4.350 -0.008 0.000 0.280 37 E C -2.202 174.346 176.600 -0.086 0.000 0.992 37 E CA -0.784 55.592 56.400 -0.040 0.000 0.790 37 E CB 2.333 31.918 29.700 -0.192 0.000 1.248 37 E HN 0.154 nan 8.360 nan 0.000 0.447 38 L N 2.080 123.102 121.223 -0.336 0.000 2.356 38 L HA 0.554 4.889 4.340 -0.008 0.000 0.277 38 L C -1.891 174.605 176.870 -0.624 0.000 0.996 38 L CA -0.450 54.056 54.840 -0.556 0.000 0.822 38 L CB 0.701 42.229 42.059 -0.885 0.000 1.256 38 L HN 0.529 nan 8.230 nan 0.000 0.413 39 Y N 4.325 124.394 120.300 -0.384 0.000 2.331 39 Y HA 0.597 5.141 4.550 -0.009 0.000 0.338 39 Y C -0.201 175.464 175.900 -0.392 0.000 0.976 39 Y CA -0.669 57.237 58.100 -0.324 0.000 1.137 39 Y CB 1.887 40.209 38.460 -0.230 0.000 1.172 39 Y HN 0.308 nan 8.280 nan 0.000 0.478 40 V N 4.113 123.841 119.914 -0.309 0.000 2.334 40 V HA 0.201 4.316 4.120 -0.008 0.000 0.281 40 V C -0.056 175.807 176.094 -0.384 0.000 1.016 40 V CA -1.174 60.846 62.300 -0.466 0.000 0.832 40 V CB 0.936 32.447 31.823 -0.521 0.000 0.999 40 V HN 0.892 nan 8.190 nan 0.000 0.439 41 N N 4.192 122.656 118.700 -0.393 0.000 2.716 41 N HA -0.229 4.506 4.740 -0.008 0.000 0.250 41 N C 1.275 176.677 175.510 -0.180 0.000 1.033 41 N CA 1.706 54.591 53.050 -0.275 0.000 0.727 41 N CB -0.971 37.349 38.487 -0.279 0.000 0.950 41 N HN 1.462 nan 8.380 nan 0.000 0.541 42 G N -1.684 107.039 108.800 -0.128 0.000 2.179 42 G HA2 -0.332 3.623 3.960 -0.008 0.000 0.260 42 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.260 42 G C -0.033 174.895 174.900 0.047 0.000 0.977 42 G CA 0.273 45.343 45.100 -0.050 0.000 0.641 42 G HN 0.509 nan 8.290 nan 0.000 0.533 43 N N 0.876 119.546 118.700 -0.050 0.000 2.434 43 N HA 0.322 5.057 4.740 -0.008 0.000 0.272 43 N C 0.088 175.485 175.510 -0.189 0.000 1.040 43 N CA -0.182 52.808 53.050 -0.100 0.000 0.956 43 N CB 1.565 39.941 38.487 -0.185 0.000 1.108 43 N HN 0.496 nan 8.380 nan 0.000 0.481 44 K N 2.137 122.396 120.400 -0.236 0.000 2.350 44 K HA 0.183 4.498 4.320 -0.008 0.000 0.279 44 K C -0.961 175.372 176.600 -0.444 0.000 1.027 44 K CA -0.318 55.621 56.287 -0.580 0.000 0.969 44 K CB 0.473 32.702 32.500 -0.452 0.000 0.954 44 K HN 0.261 nan 8.250 nan 0.000 0.474 45 L N 4.085 124.987 121.223 -0.534 0.000 2.372 45 L HA 0.423 4.758 4.340 -0.008 0.000 0.273 45 L C -0.451 176.289 176.870 -0.216 0.000 0.989 45 L CA 0.012 54.613 54.840 -0.398 0.000 0.841 45 L CB 1.462 43.133 42.059 -0.645 0.000 1.225 45 L HN 0.756 nan 8.230 nan 0.000 0.414 46 G N 5.201 113.969 108.800 -0.053 0.000 2.353 46 G HA2 0.554 4.509 3.960 -0.008 0.000 0.284 46 G HA3 0.554 4.509 3.960 -0.008 0.000 0.284 46 G C -2.658 172.343 174.900 0.167 0.000 1.172 46 G CA -0.949 44.173 45.100 0.037 0.000 0.854 46 G HN 0.461 nan 8.290 nan 0.000 0.485 47 P HA 0.219 nan 4.420 nan 0.000 0.276 47 P C 0.478 177.630 177.300 -0.246 0.000 1.230 47 P CA -0.159 62.758 63.100 -0.306 0.000 0.776 47 P CB 1.850 33.327 31.700 -0.371 0.000 0.888 48 A N 3.166 125.790 122.820 -0.328 0.000 2.072 48 A HA 0.108 4.423 4.320 -0.008 0.000 0.216 48 A C 1.004 178.457 177.584 -0.218 0.000 1.156 48 A CA 0.872 52.772 52.037 -0.228 0.000 0.701 48 A CB -0.401 18.467 19.000 -0.221 0.000 0.816 48 A HN 0.672 nan 8.150 nan 0.000 0.458 49 S N -1.471 114.052 115.700 -0.295 0.000 2.671 49 S HA 0.561 5.026 4.470 -0.008 0.000 0.299 49 S C -0.020 174.460 174.600 -0.199 0.000 1.116 49 S CA -0.219 57.857 58.200 -0.206 0.000 0.912 49 S CB 1.159 64.254 63.200 -0.175 0.000 1.130 49 S HN 0.312 nan 8.310 nan 0.000 0.501 50 S N 0.087 115.713 115.700 -0.123 0.000 2.549 50 S HA 0.381 4.846 4.470 -0.008 0.000 0.286 50 S C -0.753 173.778 174.600 -0.115 0.000 1.314 50 S CA -0.415 57.730 58.200 -0.092 0.000 1.062 50 S CB -0.464 62.707 63.200 -0.049 0.000 0.865 50 S HN 0.692 nan 8.310 nan 0.000 0.498 51 L N 5.177 126.344 121.223 -0.092 0.000 2.457 51 L HA 0.494 4.829 4.340 -0.008 0.000 0.266 51 L C -0.574 176.303 176.870 0.011 0.000 0.979 51 L CA -0.086 54.692 54.840 -0.104 0.000 0.857 51 L CB 1.689 43.651 42.059 -0.163 0.000 1.213 51 L HN 0.756 nan 8.230 nan 0.000 0.418 52 E N 4.105 124.315 120.200 0.017 0.000 2.360 52 E HA 0.045 4.390 4.350 -0.008 0.000 0.269 52 E C 0.918 177.593 176.600 0.125 0.000 1.022 52 E CA -0.003 56.441 56.400 0.072 0.000 0.887 52 E CB 1.313 31.053 29.700 0.066 0.000 0.990 52 E HN 0.759 nan 8.360 nan 0.000 0.426 53 M N 3.327 123.016 119.600 0.149 0.000 2.144 53 M HA -0.209 4.266 4.480 -0.008 0.000 0.260 53 M C 1.419 177.774 176.300 0.091 0.000 1.067 53 M CA 1.999 57.410 55.300 0.185 0.000 1.095 53 M CB 0.002 32.738 32.600 0.227 0.000 1.365 53 M HN 0.554 nan 8.290 nan 0.000 0.406 54 D N -0.532 119.917 120.400 0.082 0.000 2.371 54 D HA -0.200 4.435 4.640 -0.008 0.000 0.221 54 D C 1.662 177.946 176.300 -0.026 0.000 0.986 54 D CA 0.564 54.586 54.000 0.037 0.000 0.899 54 D CB -1.032 39.796 40.800 0.048 0.000 0.902 54 D HN 0.526 nan 8.370 nan 0.000 0.530 55 F N 0.346 120.168 119.950 -0.212 0.000 2.269 55 F HA -0.138 4.384 4.527 -0.009 0.000 0.301 55 F C 1.115 176.596 175.800 -0.533 0.000 1.082 55 F CA 1.229 59.010 58.000 -0.366 0.000 1.360 55 F CB 0.051 38.763 39.000 -0.481 0.000 1.041 55 F HN -0.134 nan 8.300 nan 0.000 0.512 56 Y N -2.016 118.093 120.300 -0.318 0.000 2.559 56 Y HA 0.269 4.815 4.550 -0.007 0.000 0.279 56 Y C -0.303 175.236 175.900 -0.602 0.000 1.117 56 Y CA -0.247 57.454 58.100 -0.665 0.000 1.263 56 Y CB 0.017 37.572 38.460 -1.509 0.000 1.230 56 Y HN -0.219 nan 8.280 nan 0.000 0.528 57 F N -0.588 119.445 119.950 0.139 0.000 2.581 57 F HA 0.383 4.905 4.527 -0.009 0.000 0.311 57 F C -1.046 174.732 175.800 -0.036 0.000 1.113 57 F CA -1.878 56.123 58.000 0.002 0.000 0.935 57 F CB 1.035 39.989 39.000 -0.077 0.000 1.232 57 F HN -0.326 nan 8.300 nan 0.000 0.445 58 D N 2.546 123.003 120.400 0.095 0.000 2.443 58 D HA 0.440 5.075 4.640 -0.008 0.000 0.221 58 D C -1.187 175.120 176.300 0.012 0.000 1.097 58 D CA -0.052 53.971 54.000 0.038 0.000 0.865 58 D CB 1.360 42.160 40.800 -0.000 0.000 1.034 58 D HN 0.310 nan 8.370 nan 0.000 0.511 59 V N 3.974 123.908 119.914 0.034 0.000 2.384 59 V HA 0.151 4.267 4.120 -0.008 0.000 0.287 59 V C 0.231 176.326 176.094 0.002 0.000 1.020 59 V CA -1.046 61.256 62.300 0.002 0.000 0.850 59 V CB 1.646 33.479 31.823 0.017 0.000 0.987 59 V HN 0.460 nan 8.190 nan 0.000 0.436 60 D N 4.071 124.463 120.400 -0.013 0.000 2.349 60 D HA 0.019 4.654 4.640 -0.008 0.000 0.266 60 D C 1.225 177.525 176.300 -0.000 0.000 1.293 60 D CA 0.042 54.038 54.000 -0.007 0.000 0.926 60 D CB 1.604 42.396 40.800 -0.013 0.000 1.090 60 D HN 0.423 nan 8.370 nan 0.000 0.502 61 V N 2.469 122.388 119.914 0.008 0.000 2.594 61 V HA -0.211 3.904 4.120 -0.008 0.000 0.253 61 V C 2.137 178.237 176.094 0.009 0.000 1.069 61 V CA 1.831 64.138 62.300 0.012 0.000 1.082 61 V CB -1.179 30.655 31.823 0.017 0.000 0.680 61 V HN 0.553 nan 8.190 nan 0.000 0.469 62 S N 2.927 118.631 115.700 0.006 0.000 2.383 62 S HA -0.206 4.259 4.470 -0.008 0.000 0.229 62 S C 1.414 176.016 174.600 0.003 0.000 1.030 62 S CA 1.713 59.916 58.200 0.005 0.000 1.002 62 S CB -0.811 62.391 63.200 0.003 0.000 0.829 62 S HN 0.909 nan 8.310 nan 0.000 0.467 63 N N -0.393 118.307 118.700 -0.001 0.000 2.307 63 N HA 0.208 4.943 4.740 -0.008 0.000 0.248 63 N C -0.382 175.124 175.510 -0.007 0.000 1.322 63 N CA -0.255 52.793 53.050 -0.003 0.000 0.861 63 N CB -0.722 37.761 38.487 -0.006 0.000 1.303 63 N HN 0.131 nan 8.380 nan 0.000 0.498 64 N N 0.533 119.229 118.700 -0.005 0.000 2.735 64 N HA -0.197 4.538 4.740 -0.008 0.000 0.248 64 N C -1.234 174.259 175.510 -0.029 0.000 1.083 64 N CA 0.784 53.828 53.050 -0.009 0.000 0.703 64 N CB -0.921 37.570 38.487 0.006 0.000 1.005 64 N HN 0.693 nan 8.380 nan 0.000 0.550 65 Q N -0.528 119.250 119.800 -0.036 0.000 2.337 65 Q HA 0.504 4.840 4.340 -0.008 0.000 0.266 65 Q C -0.371 175.586 176.000 -0.072 0.000 1.023 65 Q CA -0.792 54.979 55.803 -0.053 0.000 0.829 65 Q CB 2.257 30.970 28.738 -0.041 0.000 1.306 65 Q HN 0.009 nan 8.270 nan 0.000 0.449 66 V N 3.782 123.630 119.914 -0.111 0.000 2.488 66 V HA 0.114 4.229 4.120 -0.008 0.000 0.277 66 V C 1.091 177.102 176.094 -0.139 0.000 1.046 66 V CA 0.317 62.511 62.300 -0.176 0.000 0.986 66 V CB 0.923 32.548 31.823 -0.330 0.000 0.989 66 V HN 0.768 nan 8.190 nan 0.000 0.475 67 R N 3.090 123.522 120.500 -0.113 0.000 2.090 67 R HA 0.158 4.493 4.340 -0.008 0.000 0.219 67 R C 0.275 176.526 176.300 -0.083 0.000 1.100 67 R CA 0.695 56.751 56.100 -0.072 0.000 0.991 67 R CB 0.261 30.535 30.300 -0.042 0.000 0.893 67 R HN 0.825 nan 8.270 nan 0.000 0.443 68 K N -0.926 119.396 120.400 -0.129 0.000 2.642 68 K HA 0.225 4.540 4.320 -0.008 0.000 0.290 68 K C -1.468 175.033 176.600 -0.166 0.000 1.006 68 K CA -0.793 55.432 56.287 -0.103 0.000 0.869 68 K CB 0.811 33.305 32.500 -0.010 0.000 1.499 68 K HN -0.259 nan 8.250 nan 0.000 0.403 69 F N 1.255 121.285 119.950 0.134 0.000 2.394 69 F HA 0.400 4.923 4.527 -0.008 0.000 0.340 69 F C 0.350 176.200 175.800 0.083 0.000 1.105 69 F CA -0.403 57.722 58.000 0.208 0.000 1.124 69 F CB 1.224 40.371 39.000 0.244 0.000 1.145 69 F HN 0.402 nan 8.300 nan 0.000 0.505 70 N N 2.401 121.233 118.700 0.220 0.000 2.466 70 N HA 0.232 4.967 4.740 -0.008 0.000 0.294 70 N C -0.492 175.009 175.510 -0.016 0.000 1.129 70 N CA -0.556 52.502 53.050 0.012 0.000 0.931 70 N CB 0.811 39.222 38.487 -0.127 0.000 1.193 70 N HN 0.483 nan 8.380 nan 0.000 0.500 71 N N -0.660 117.974 118.700 -0.111 0.000 2.714 71 N HA -0.150 4.586 4.740 -0.008 0.000 0.253 71 N C -1.053 174.611 175.510 0.257 0.000 1.024 71 N CA 0.376 53.378 53.050 -0.080 0.000 0.726 71 N CB -1.154 37.026 38.487 -0.513 0.000 0.908 71 N HN 0.225 nan 8.380 nan 0.000 0.542 72 V N 1.796 121.821 119.914 0.184 0.000 2.389 72 V HA 0.236 4.351 4.120 -0.008 0.000 0.264 72 V C 0.698 176.948 176.094 0.259 0.000 1.049 72 V CA -0.228 62.218 62.300 0.244 0.000 0.932 72 V CB -0.117 31.690 31.823 -0.026 0.000 1.011 72 V HN 0.089 nan 8.190 nan 0.000 0.475 73 F N 4.113 124.198 119.950 0.224 0.000 2.384 73 F HA 0.517 5.039 4.527 -0.008 0.000 0.338 73 F C 0.325 176.298 175.800 0.289 0.000 1.103 73 F CA -0.352 57.789 58.000 0.236 0.000 1.157 73 F CB 1.610 40.744 39.000 0.223 0.000 1.167 73 F HN 0.168 nan 8.300 nan 0.000 0.529 74 V N 5.253 125.334 119.914 0.278 0.000 2.444 74 V HA 0.383 4.498 4.120 -0.008 0.000 0.294 74 V C -0.920 175.072 176.094 -0.170 0.000 1.022 74 V CA -0.796 61.514 62.300 0.017 0.000 0.850 74 V CB 1.697 33.359 31.823 -0.267 0.000 0.992 74 V HN 0.478 nan 8.190 nan 0.000 0.426 75 L N 5.721 126.774 121.223 -0.282 0.000 2.296 75 L HA 0.705 5.040 4.340 -0.008 0.000 0.286 75 L C -0.874 175.781 176.870 -0.357 0.000 1.023 75 L CA 0.127 54.690 54.840 -0.461 0.000 0.812 75 L CB 1.029 42.775 42.059 -0.521 0.000 1.223 75 L HN 0.446 nan 8.230 nan 0.000 0.421 76 F N 3.176 123.094 119.950 -0.053 0.000 2.432 76 F HA 0.620 5.142 4.527 -0.007 0.000 0.329 76 F C 1.377 177.188 175.800 0.017 0.000 1.076 76 F CA 0.151 58.181 58.000 0.050 0.000 1.018 76 F CB 1.777 40.794 39.000 0.028 0.000 1.201 76 F HN 0.642 nan 8.300 nan 0.000 0.489 77 G N 0.672 109.620 108.800 0.247 0.000 2.132 77 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.234 77 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.234 77 G C -0.698 174.267 174.900 0.107 0.000 0.989 77 G CA -0.033 45.155 45.100 0.147 0.000 0.676 77 G HN 1.221 nan 8.290 nan 0.000 0.522 78 V N -2.065 117.913 119.914 0.107 0.000 3.114 78 V HA 0.927 5.042 4.120 -0.008 0.000 0.308 78 V C 0.088 176.233 176.094 0.085 0.000 1.168 78 V CA -0.980 61.377 62.300 0.095 0.000 1.015 78 V CB 2.188 34.067 31.823 0.093 0.000 1.050 78 V HN 1.198 nan 8.190 nan 0.000 0.433 79 I N -0.097 120.519 120.570 0.076 0.000 3.002 79 I HA 1.084 5.249 4.170 -0.008 0.000 0.310 79 I C -0.213 175.945 176.117 0.068 0.000 1.087 79 I CA -1.057 60.272 61.300 0.047 0.000 1.017 79 I CB 2.162 40.145 38.000 -0.028 0.000 1.226 79 I HN 1.092 nan 8.210 nan 0.000 0.443 80 A N 1.888 124.766 122.820 0.096 0.000 2.414 80 A HA 0.918 5.233 4.320 -0.008 0.000 0.306 80 A C -0.442 177.186 177.584 0.073 0.000 1.054 80 A CA -0.256 51.821 52.037 0.066 0.000 0.724 80 A CB 1.577 20.568 19.000 -0.015 0.000 1.267 80 A HN 0.980 nan 8.150 nan 0.000 0.418 81 T N -1.078 113.491 114.554 0.025 0.000 2.841 81 T HA 0.629 4.974 4.350 -0.008 0.000 0.296 81 T C -0.730 173.970 174.700 -0.000 0.000 1.166 81 T CA -0.871 61.242 62.100 0.021 0.000 1.007 81 T CB 1.591 70.445 68.868 -0.022 0.000 1.253 81 T HN 0.663 nan 8.240 nan 0.000 0.511 82 K N 0.745 121.143 120.400 -0.003 0.000 2.234 82 K HA 0.421 4.736 4.320 -0.008 0.000 0.277 82 K C -1.475 175.113 176.600 -0.020 0.000 1.038 82 K CA -0.428 55.843 56.287 -0.027 0.000 0.888 82 K CB 0.692 33.174 32.500 -0.030 0.000 1.091 82 K HN 0.747 nan 8.250 nan 0.000 0.467 83 D N 3.193 123.580 120.400 -0.022 0.000 2.505 83 D HA 0.203 4.838 4.640 -0.008 0.000 0.250 83 D C -0.089 176.197 176.300 -0.023 0.000 1.164 83 D CA 0.200 54.193 54.000 -0.012 0.000 0.870 83 D CB 1.096 41.900 40.800 0.006 0.000 1.160 83 D HN 0.652 nan 8.370 nan 0.000 0.549 84 S N 4.077 119.763 115.700 -0.024 0.000 4.114 84 S HA -0.371 4.094 4.470 -0.008 0.000 0.618 84 S C 0.794 175.361 174.600 -0.054 0.000 1.937 84 S CA 1.440 59.620 58.200 -0.034 0.000 4.228 84 S CB -1.380 61.802 63.200 -0.030 0.000 0.216 84 S HN 0.622 nan 8.310 nan 0.000 0.528 85 N N 1.949 120.607 118.700 -0.070 0.000 2.270 85 N HA 0.349 5.084 4.740 -0.008 0.000 0.198 85 N C -0.424 175.004 175.510 -0.137 0.000 1.117 85 N CA 0.167 53.155 53.050 -0.103 0.000 0.845 85 N CB 0.013 38.435 38.487 -0.107 0.000 0.980 85 N HN 0.477 nan 8.380 nan 0.000 0.486 86 K N -0.201 120.131 120.400 -0.113 0.000 2.281 86 K HA 0.425 4.740 4.320 -0.008 0.000 0.242 86 K C -0.441 176.089 176.600 -0.118 0.000 0.971 86 K CA -0.846 55.357 56.287 -0.140 0.000 0.834 86 K CB 2.160 34.610 32.500 -0.083 0.000 1.181 86 K HN -0.053 nan 8.250 nan 0.000 0.435 87 I N 2.105 122.576 120.570 -0.165 0.000 2.396 87 I HA 0.118 4.283 4.170 -0.008 0.000 0.289 87 I C 0.087 176.277 176.117 0.121 0.000 1.056 87 I CA -0.128 61.132 61.300 -0.067 0.000 1.365 87 I CB 0.581 38.481 38.000 -0.167 0.000 1.407 87 I HN 0.336 nan 8.210 nan 0.000 0.509 88 K N 8.076 128.531 120.400 0.091 0.000 2.307 88 K HA 0.543 4.858 4.320 -0.008 0.000 0.263 88 K C -1.094 175.574 176.600 0.113 0.000 0.973 88 K CA -0.592 55.765 56.287 0.117 0.000 0.846 88 K CB 1.267 33.804 32.500 0.062 0.000 1.100 88 K HN 0.588 nan 8.250 nan 0.000 0.438 89 M N 3.357 123.047 119.600 0.150 0.000 2.364 89 M HA 0.278 4.753 4.480 -0.008 0.000 0.334 89 M C -1.140 175.220 176.300 0.100 0.000 1.107 89 M CA -0.489 54.889 55.300 0.130 0.000 0.988 89 M CB 1.928 34.636 32.600 0.180 0.000 1.673 89 M HN 0.610 nan 8.290 nan 0.000 0.441 90 Q N 2.416 122.265 119.800 0.083 0.000 2.375 90 Q HA 0.472 4.807 4.340 -0.008 0.000 0.271 90 Q C -1.484 174.575 176.000 0.099 0.000 1.074 90 Q CA -1.019 54.837 55.803 0.088 0.000 0.808 90 Q CB 3.141 31.931 28.738 0.088 0.000 1.327 90 Q HN 0.580 nan 8.270 nan 0.000 0.441 91 L N 1.781 123.061 121.223 0.095 0.000 2.367 91 L HA 0.165 4.500 4.340 -0.008 0.000 0.275 91 L C 0.856 177.794 176.870 0.114 0.000 1.129 91 L CA 1.032 55.925 54.840 0.088 0.000 0.839 91 L CB 0.899 42.996 42.059 0.063 0.000 1.133 91 L HN 0.928 nan 8.230 nan 0.000 0.453 92 T N 0.885 115.507 114.554 0.112 0.000 2.964 92 T HA 0.196 4.541 4.350 -0.008 0.000 0.249 92 T C 1.119 175.866 174.700 0.078 0.000 1.000 92 T CA 0.534 62.704 62.100 0.116 0.000 0.992 92 T CB -0.244 68.714 68.868 0.151 0.000 1.087 92 T HN 0.517 nan 8.240 nan 0.000 0.489 93 L N 0.664 121.931 121.223 0.073 0.000 4.625 93 L HA -0.162 4.173 4.340 -0.008 0.000 0.428 93 L C -0.010 176.897 176.870 0.062 0.000 1.129 93 L CA 0.491 55.366 54.840 0.058 0.000 0.978 93 L CB -1.775 40.307 42.059 0.038 0.000 2.043 93 L HN 0.430 nan 8.230 nan 0.000 0.847 94 N N 1.099 119.848 118.700 0.080 0.000 2.406 94 N HA 0.222 4.957 4.740 -0.008 0.000 0.251 94 N C -1.217 174.365 175.510 0.121 0.000 1.069 94 N CA -2.003 51.097 53.050 0.084 0.000 0.947 94 N CB 1.166 39.705 38.487 0.087 0.000 1.111 94 N HN -0.067 nan 8.380 nan 0.000 0.497 95 P HA -0.012 nan 4.420 nan 0.000 0.225 95 P C 0.743 178.168 177.300 0.209 0.000 1.148 95 P CA 0.716 63.887 63.100 0.119 0.000 0.779 95 P CB 0.097 31.801 31.700 0.006 0.000 0.780 96 C N -1.209 118.204 119.300 0.189 0.000 2.514 96 C HA 0.106 4.561 4.460 -0.008 0.000 0.271 96 C C 0.890 176.077 174.990 0.329 0.000 1.399 96 C CA -0.212 58.957 59.018 0.252 0.000 1.765 96 C CB -1.349 26.485 27.740 0.156 0.000 1.893 96 C HN 0.206 nan 8.230 nan 0.000 0.531 97 D N 1.128 121.675 120.400 0.245 0.000 2.302 97 D HA 0.490 5.125 4.640 -0.008 0.000 0.248 97 D C -0.389 176.066 176.300 0.258 0.000 1.094 97 D CA 0.372 54.452 54.000 0.132 0.000 0.897 97 D CB 0.737 41.592 40.800 0.092 0.000 1.200 97 D HN 0.458 nan 8.370 nan 0.000 0.429 98 F N -1.114 118.886 119.950 0.084 0.000 2.668 98 F HA 0.666 5.189 4.527 -0.007 0.000 0.309 98 F C -1.520 174.307 175.800 0.045 0.000 1.117 98 F CA -1.177 56.791 58.000 -0.054 0.000 0.951 98 F CB 1.001 39.836 39.000 -0.275 0.000 1.323 98 F HN 0.025 nan 8.300 nan 0.000 0.451 99 V N 2.311 122.372 119.914 0.245 0.000 2.638 99 V HA 0.609 4.725 4.120 -0.008 0.000 0.306 99 V C -0.478 175.896 176.094 0.467 0.000 1.052 99 V CA -0.845 61.653 62.300 0.331 0.000 0.885 99 V CB 2.054 34.062 31.823 0.308 0.000 0.999 99 V HN 0.846 nan 8.190 nan 0.000 0.424 100 R N 2.075 122.837 120.500 0.437 0.000 2.720 100 R HA 0.909 5.244 4.340 -0.008 0.000 0.272 100 R C 0.192 176.660 176.300 0.281 0.000 0.991 100 R CA -0.377 55.975 56.100 0.420 0.000 1.010 100 R CB 2.150 32.631 30.300 0.302 0.000 1.141 100 R HN 0.974 nan 8.270 nan 0.000 0.494 101 G N 0.691 109.670 108.800 0.298 0.000 2.348 101 G HA2 0.343 4.298 3.960 -0.008 0.000 0.296 101 G HA3 0.343 4.298 3.960 -0.008 0.000 0.296 101 G C -1.774 173.176 174.900 0.084 0.000 1.258 101 G CA -0.758 44.246 45.100 -0.161 0.000 0.868 101 G HN 0.264 nan 8.290 nan 0.000 0.488 102 F N 0.009 120.065 119.950 0.177 0.000 2.497 102 F HA 0.706 5.227 4.527 -0.009 0.000 0.331 102 F C 0.819 176.797 175.800 0.298 0.000 1.060 102 F CA -0.985 57.240 58.000 0.376 0.000 0.989 102 F CB 1.912 41.150 39.000 0.397 0.000 1.245 102 F HN 0.414 nan 8.300 nan 0.000 0.486 103 V N -0.118 120.102 119.914 0.510 0.000 2.630 103 V HA 0.692 4.807 4.120 -0.008 0.000 0.305 103 V C -1.324 175.259 176.094 0.816 0.000 1.046 103 V CA -0.900 61.645 62.300 0.409 0.000 0.934 103 V CB 1.687 33.408 31.823 -0.170 0.000 1.003 103 V HN 0.670 nan 8.190 nan 0.000 0.451 104 F N 4.843 125.061 119.950 0.447 0.000 2.581 104 F HA 0.784 5.308 4.527 -0.006 0.000 0.311 104 F C -2.724 172.872 175.800 -0.340 0.000 1.113 104 F CA -2.249 55.830 58.000 0.131 0.000 0.935 104 F CB 3.230 42.287 39.000 0.094 0.000 1.232 104 F HN 0.449 nan 8.300 nan 0.000 0.445 105 P HA 0.209 nan 4.420 nan 0.000 0.262 105 P C -1.071 175.799 177.300 -0.717 0.000 1.620 105 P CA 0.221 62.426 63.100 -1.493 0.000 1.089 105 P CB 1.221 31.765 31.700 -1.926 0.000 1.601 109 P HA -0.128 nan 4.420 nan 0.000 0.218 109 P C 1.542 178.875 177.300 0.054 0.000 1.148 109 P CA 0.831 63.986 63.100 0.091 0.000 0.822 109 P CB 0.402 32.154 31.700 0.087 0.000 0.784 110 S N -0.555 115.160 115.700 0.025 0.000 2.359 110 S HA -0.279 4.186 4.470 -0.008 0.000 0.223 110 S C 2.045 176.633 174.600 -0.021 0.000 1.039 110 S CA 1.601 59.803 58.200 0.003 0.000 1.042 110 S CB -0.754 62.444 63.200 -0.005 0.000 0.915 110 S HN 0.191 nan 8.310 nan 0.000 0.439 111 Q N 0.019 119.798 119.800 -0.037 0.000 2.119 111 Q HA 0.023 4.359 4.340 -0.008 0.000 0.201 111 Q C 2.333 178.271 176.000 -0.102 0.000 0.972 111 Q CA 1.426 57.180 55.803 -0.081 0.000 0.847 111 Q CB -0.254 28.425 28.738 -0.099 0.000 0.903 111 Q HN 0.532 nan 8.270 nan 0.000 0.433 112 L N 0.741 121.926 121.223 -0.064 0.000 2.141 112 L HA -0.154 4.181 4.340 -0.008 0.000 0.209 112 L C 1.741 178.552 176.870 -0.098 0.000 1.094 112 L CA 0.476 55.258 54.840 -0.097 0.000 0.763 112 L CB -0.370 41.644 42.059 -0.075 0.000 0.908 112 L HN 0.215 nan 8.230 nan 0.000 0.437 113 N N 0.216 118.899 118.700 -0.028 0.000 2.223 113 N HA -0.144 4.591 4.740 -0.008 0.000 0.185 113 N C 1.477 176.969 175.510 -0.031 0.000 1.016 113 N CA 0.943 54.001 53.050 0.013 0.000 0.863 113 N CB -0.398 38.115 38.487 0.044 0.000 0.983 113 N HN 0.352 nan 8.380 nan 0.000 0.429 114 N N 0.468 119.121 118.700 -0.078 0.000 2.396 114 N HA 0.035 4.770 4.740 -0.008 0.000 0.180 114 N C 1.579 176.981 175.510 -0.179 0.000 1.028 114 N CA 0.407 53.392 53.050 -0.108 0.000 0.893 114 N CB 0.203 38.623 38.487 -0.112 0.000 0.967 114 N HN 0.368 nan 8.380 nan 0.000 0.440 115 I N -0.955 119.454 120.570 -0.268 0.000 2.867 115 I HA 0.029 4.194 4.170 -0.008 0.000 0.265 115 I C -0.147 175.610 176.117 -0.600 0.000 1.162 115 I CA 0.363 61.367 61.300 -0.492 0.000 1.471 115 I CB 0.201 37.789 38.000 -0.686 0.000 1.123 115 I HN -0.159 nan 8.210 nan 0.000 0.440 116 F N -0.145 119.676 119.950 -0.215 0.000 2.458 116 F HA 0.474 4.996 4.527 -0.007 0.000 0.330 116 F C 1.142 176.908 175.800 -0.056 0.000 1.082 116 F CA -0.707 57.203 58.000 -0.150 0.000 0.995 116 F CB 1.377 40.231 39.000 -0.244 0.000 1.170 116 F HN -0.225 nan 8.300 nan 0.000 0.478 117 A N 1.118 124.060 122.820 0.204 0.000 1.969 117 A HA 0.012 4.327 4.320 -0.008 0.000 0.218 117 A C 0.871 178.538 177.584 0.137 0.000 1.169 117 A CA 1.215 53.324 52.037 0.120 0.000 0.635 117 A CB -0.664 18.393 19.000 0.095 0.000 0.810 117 A HN 0.600 nan 8.150 nan 0.000 0.445 118 S N -1.093 114.726 115.700 0.198 0.000 2.509 118 S HA 0.415 4.880 4.470 -0.008 0.000 0.297 118 S C 0.251 174.996 174.600 0.241 0.000 1.118 118 S CA -0.756 57.548 58.200 0.173 0.000 1.074 118 S CB 1.238 64.522 63.200 0.140 0.000 1.038 118 S HN 0.255 nan 8.310 nan 0.000 0.498 119 N N 1.761 120.564 118.700 0.173 0.000 2.331 119 N HA -0.053 4.682 4.740 -0.008 0.000 0.180 119 N C 0.217 175.795 175.510 0.113 0.000 1.019 119 N CA 0.573 53.736 53.050 0.188 0.000 0.881 119 N CB -0.821 37.732 38.487 0.110 0.000 0.972 119 N HN 0.778 nan 8.380 nan 0.000 0.435 120 N N 1.795 120.526 118.700 0.052 0.000 2.434 120 N HA -0.042 4.693 4.740 -0.008 0.000 0.268 120 N C -0.597 174.798 175.510 -0.192 0.000 1.256 120 N CA 0.195 53.220 53.050 -0.042 0.000 0.914 120 N CB 0.261 38.743 38.487 -0.009 0.000 1.088 120 N HN 0.227 nan 8.380 nan 0.000 0.478 121 K N 0.924 121.125 120.400 -0.332 0.000 2.435 121 K HA 0.701 5.016 4.320 -0.008 0.000 0.251 121 K C -1.172 175.268 176.600 -0.267 0.000 0.954 121 K CA -1.074 54.894 56.287 -0.533 0.000 0.820 121 K CB 1.564 33.425 32.500 -1.065 0.000 1.292 121 K HN 0.144 nan 8.250 nan 0.000 0.436 122 V N -1.731 118.065 119.914 -0.197 0.000 2.962 122 V HA 0.555 4.670 4.120 -0.008 0.000 0.313 122 V C -0.580 175.484 176.094 -0.049 0.000 1.099 122 V CA -0.895 61.349 62.300 -0.093 0.000 0.971 122 V CB 1.800 33.592 31.823 -0.051 0.000 1.028 122 V HN 0.825 nan 8.190 nan 0.000 0.430 123 S N 1.904 117.597 115.700 -0.011 0.000 2.523 123 S HA 0.680 5.145 4.470 -0.008 0.000 0.275 123 S C -0.253 174.382 174.600 0.058 0.000 1.281 123 S CA -0.398 57.825 58.200 0.038 0.000 1.050 123 S CB 1.148 64.371 63.200 0.039 0.000 0.937 123 S HN 0.771 nan 8.310 nan 0.000 0.492 124 V N 2.631 122.615 119.914 0.116 0.000 2.656 124 V HA 0.408 4.523 4.120 -0.008 0.000 0.307 124 V C 0.374 176.586 176.094 0.197 0.000 1.051 124 V CA -0.880 61.493 62.300 0.121 0.000 0.893 124 V CB 2.029 33.908 31.823 0.093 0.000 0.999 124 V HN 0.875 nan 8.190 nan 0.000 0.426 125 S N 2.298 118.081 115.700 0.138 0.000 2.552 125 S HA -0.007 4.458 4.470 -0.008 0.000 0.289 125 S C 1.287 176.054 174.600 0.279 0.000 1.304 125 S CA 0.106 58.398 58.200 0.154 0.000 1.063 125 S CB 0.588 63.844 63.200 0.094 0.000 0.848 125 S HN 0.914 nan 8.310 nan 0.000 0.499 126 E N 3.651 124.000 120.200 0.249 0.000 2.209 126 E HA -0.159 4.187 4.350 -0.008 0.000 0.196 126 E C 1.276 178.062 176.600 0.310 0.000 0.993 126 E CA 1.261 57.844 56.400 0.304 0.000 0.819 126 E CB -0.036 29.751 29.700 0.146 0.000 0.745 126 E HN 0.717 nan 8.360 nan 0.000 0.477 127 K N -0.206 120.303 120.400 0.182 0.000 2.442 127 K HA -0.011 4.304 4.320 -0.008 0.000 0.198 127 K C 1.936 178.606 176.600 0.117 0.000 1.042 127 K CA 0.628 56.986 56.287 0.117 0.000 0.958 127 K CB 0.030 32.567 32.500 0.062 0.000 0.766 127 K HN 0.069 nan 8.250 nan 0.000 0.474 128 A N 0.985 123.886 122.820 0.135 0.000 2.014 128 A HA -0.015 4.300 4.320 -0.008 0.000 0.218 128 A C 0.511 178.090 177.584 -0.008 0.000 1.163 128 A CA 0.701 52.742 52.037 0.007 0.000 0.652 128 A CB -0.213 18.711 19.000 -0.126 0.000 0.808 128 A HN 0.085 nan 8.150 nan 0.000 0.449 129 F N -0.262 119.718 119.950 0.051 0.000 2.375 129 F HA 0.550 5.072 4.527 -0.009 0.000 0.333 129 F C 0.836 176.628 175.800 -0.012 0.000 1.104 129 F CA -0.461 57.554 58.000 0.026 0.000 1.149 129 F CB 0.964 39.986 39.000 0.037 0.000 1.190 129 F HN 0.140 nan 8.300 nan 0.000 0.533 130 A N 3.564 126.516 122.820 0.220 0.000 2.316 130 A HA 0.726 5.041 4.320 -0.008 0.000 0.284 130 A C -0.569 176.942 177.584 -0.121 0.000 1.115 130 A CA -0.451 51.636 52.037 0.084 0.000 0.812 130 A CB 0.161 19.275 19.000 0.191 0.000 1.064 130 A HN 0.707 nan 8.150 nan 0.000 0.489 131 I N 2.254 122.683 120.570 -0.235 0.000 2.439 131 I HA 0.252 4.418 4.170 -0.008 0.000 0.285 131 I C -1.091 174.905 176.117 -0.202 0.000 1.021 131 I CA -0.393 60.672 61.300 -0.392 0.000 1.091 131 I CB 1.583 39.210 38.000 -0.622 0.000 1.242 131 I HN 0.429 nan 8.210 nan 0.000 0.439 132 L N 6.313 127.454 121.223 -0.137 0.000 2.334 132 L HA 0.408 4.743 4.340 -0.008 0.000 0.277 132 L C 0.754 177.577 176.870 -0.078 0.000 1.075 132 L CA -0.243 54.542 54.840 -0.091 0.000 0.804 132 L CB 0.267 42.278 42.059 -0.080 0.000 1.174 132 L HN 0.522 nan 8.230 nan 0.000 0.438 133 N N 1.369 120.031 118.700 -0.064 0.000 2.714 133 N HA -0.230 4.505 4.740 -0.008 0.000 0.252 133 N C 0.116 175.573 175.510 -0.087 0.000 1.014 133 N CA 0.597 53.615 53.050 -0.055 0.000 0.735 133 N CB -0.821 37.655 38.487 -0.019 0.000 0.924 133 N HN 0.591 nan 8.380 nan 0.000 0.540 134 R N 1.195 121.630 120.500 -0.109 0.000 2.538 134 R HA 0.102 4.437 4.340 -0.008 0.000 0.282 134 R C 0.161 176.394 176.300 -0.112 0.000 1.009 134 R CA 0.564 56.583 56.100 -0.135 0.000 1.063 134 R CB 0.511 30.732 30.300 -0.133 0.000 0.945 134 R HN 0.216 nan 8.270 nan 0.000 0.414 135 K N 3.729 124.046 120.400 -0.138 0.000 2.616 135 K HA 0.079 4.394 4.320 -0.008 0.000 0.255 135 K C -1.163 175.400 176.600 -0.063 0.000 0.995 135 K CA -0.583 55.646 56.287 -0.096 0.000 0.860 135 K CB 0.910 33.350 32.500 -0.099 0.000 1.264 135 K HN 0.623 nan 8.250 nan 0.000 0.451 136 K N 2.261 122.658 120.400 -0.005 0.000 3.278 136 K HA -0.196 4.119 4.320 -0.008 0.000 0.270 136 K C 0.238 176.915 176.600 0.127 0.000 0.955 136 K CA 0.922 57.241 56.287 0.053 0.000 0.723 136 K CB -0.461 32.083 32.500 0.074 0.000 1.382 136 K HN 0.630 nan 8.250 nan 0.000 0.461 137 E N -0.122 120.122 120.200 0.073 0.000 2.476 137 E HA 0.039 4.384 4.350 -0.008 0.000 0.196 137 E C 1.617 178.228 176.600 0.019 0.000 1.029 137 E CA 0.693 57.165 56.400 0.120 0.000 0.896 137 E CB 0.308 30.028 29.700 0.033 0.000 1.012 137 E HN 0.542 nan 8.360 nan 0.000 0.475 138 G N 0.872 109.672 108.800 0.000 0.000 2.470 138 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.220 138 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.220 138 G C 1.534 176.393 174.900 -0.070 0.000 1.121 138 G CA 0.757 45.837 45.100 -0.032 0.000 0.766 138 G HN 0.323 nan 8.290 nan 0.000 0.553 139 A N 0.028 122.799 122.820 -0.083 0.000 2.015 139 A HA 0.284 4.599 4.320 -0.008 0.000 0.219 139 A C 1.332 178.718 177.584 -0.329 0.000 1.163 139 A CA 0.414 52.388 52.037 -0.104 0.000 0.646 139 A CB -0.258 18.724 19.000 -0.031 0.000 0.806 139 A HN 0.196 nan 8.150 nan 0.000 0.448 140 V N 1.947 121.468 119.914 -0.654 0.000 2.763 140 V HA 0.197 4.312 4.120 -0.008 0.000 0.306 140 V C 1.078 176.812 176.094 -0.599 0.000 1.059 140 V CA 0.104 61.673 62.300 -1.219 0.000 1.138 140 V CB 0.810 32.124 31.823 -0.848 0.000 0.940 140 V HN 0.602 nan 8.190 nan 0.000 0.489 141 S N 2.902 118.268 115.700 -0.556 0.000 2.600 141 S HA 0.108 4.573 4.470 -0.008 0.000 0.265 141 S C 1.307 175.868 174.600 -0.065 0.000 1.325 141 S CA -0.031 58.105 58.200 -0.107 0.000 1.002 141 S CB 1.007 64.278 63.200 0.117 0.000 0.921 141 S HN 1.044 nan 8.310 nan 0.000 0.554 142 S N -0.360 115.343 115.700 0.004 0.000 2.489 142 S HA 0.079 4.544 4.470 -0.008 0.000 0.228 142 S C 0.859 175.499 174.600 0.066 0.000 0.995 142 S CA 0.420 58.637 58.200 0.028 0.000 0.934 142 S CB -0.960 62.258 63.200 0.030 0.000 0.771 142 S HN 1.135 nan 8.310 nan 0.000 0.522 143 T N -0.041 114.561 114.554 0.080 0.000 2.893 143 T HA 0.738 5.083 4.350 -0.008 0.000 0.291 143 T C -0.771 174.011 174.700 0.136 0.000 1.028 143 T CA -1.027 61.142 62.100 0.116 0.000 0.995 143 T CB 1.457 70.384 68.868 0.099 0.000 1.051 143 T HN 0.062 nan 8.240 nan 0.000 0.470 144 I N 2.534 123.214 120.570 0.182 0.000 2.509 144 I HA 0.401 4.566 4.170 -0.008 0.000 0.293 144 I C -0.258 175.989 176.117 0.215 0.000 1.020 144 I CA -1.037 60.379 61.300 0.193 0.000 1.088 144 I CB 1.804 39.874 38.000 0.118 0.000 1.267 144 I HN 0.705 nan 8.210 nan 0.000 0.430 145 N N 4.649 123.471 118.700 0.204 0.000 2.470 145 N HA 0.301 5.036 4.740 -0.008 0.000 0.268 145 N C -0.654 174.968 175.510 0.188 0.000 1.136 145 N CA -0.045 53.085 53.050 0.134 0.000 0.961 145 N CB 1.738 40.295 38.487 0.116 0.000 1.067 145 N HN 0.255 nan 8.380 nan 0.000 0.468 146 V N 3.946 123.906 119.914 0.077 0.000 2.444 146 V HA 0.238 4.353 4.120 -0.008 0.000 0.294 146 V C -0.799 175.224 176.094 -0.117 0.000 1.022 146 V CA -0.749 61.627 62.300 0.127 0.000 0.850 146 V CB 0.797 32.726 31.823 0.176 0.000 0.992 146 V HN 0.465 nan 8.190 nan 0.000 0.426 147 Y N 5.514 125.630 120.300 -0.307 0.000 2.556 147 Y HA 0.587 5.133 4.550 -0.008 0.000 0.352 147 Y C 0.105 175.894 175.900 -0.186 0.000 1.006 147 Y CA -0.076 57.770 58.100 -0.423 0.000 1.277 147 Y CB 0.963 38.743 38.460 -1.134 0.000 1.136 147 Y HN 0.544 nan 8.280 nan 0.000 0.523 148 I N 3.128 123.692 120.570 -0.011 0.000 2.582 148 I HA 0.368 4.533 4.170 -0.008 0.000 0.292 148 I C 0.111 176.253 176.117 0.041 0.000 1.066 148 I CA -0.604 60.721 61.300 0.042 0.000 1.053 148 I CB 1.710 39.731 38.000 0.034 0.000 1.241 148 I HN 0.581 nan 8.210 nan 0.000 0.421 149 T N 2.289 116.883 114.554 0.066 0.000 2.766 149 T HA 0.183 4.528 4.350 -0.008 0.000 0.295 149 T C 0.569 175.296 174.700 0.045 0.000 1.024 149 T CA -0.174 61.962 62.100 0.060 0.000 1.018 149 T CB 0.989 69.900 68.868 0.071 0.000 1.002 149 T HN 0.728 nan 8.240 nan 0.000 0.532 150 Q N 0.038 119.863 119.800 0.040 0.000 2.403 150 Q HA 0.125 4.460 4.340 -0.008 0.000 0.203 150 Q C 0.184 176.208 176.000 0.039 0.000 0.932 150 Q CA 0.020 55.843 55.803 0.032 0.000 0.945 150 Q CB 0.112 28.865 28.738 0.025 0.000 1.045 150 Q HN 0.484 nan 8.270 nan 0.000 0.511 151 N N 1.847 120.578 118.700 0.052 0.000 2.444 151 N HA 0.080 4.815 4.740 -0.008 0.000 0.262 151 N C -0.718 174.841 175.510 0.081 0.000 0.974 151 N CA 0.054 53.140 53.050 0.060 0.000 0.933 151 N CB 1.366 39.892 38.487 0.065 0.000 1.137 151 N HN 0.061 nan 8.380 nan 0.000 0.498 152 T N 0.700 115.298 114.554 0.073 0.000 2.856 152 T HA 0.115 4.460 4.350 -0.008 0.000 0.306 152 T C -0.065 174.720 174.700 0.142 0.000 1.062 152 T CA -0.059 62.097 62.100 0.093 0.000 1.083 152 T CB 0.678 69.580 68.868 0.057 0.000 0.984 152 T HN 0.370 nan 8.240 nan 0.000 0.542 153 Y N 0.651 120.967 120.300 0.028 0.000 2.335 153 Y HA 0.446 4.991 4.550 -0.008 0.000 0.338 153 Y C 0.732 176.645 175.900 0.023 0.000 0.977 153 Y CA -0.725 57.391 58.100 0.026 0.000 1.114 153 Y CB 1.778 40.257 38.460 0.031 0.000 1.182 153 Y HN 0.839 nan 8.280 nan 0.000 0.463 154 T N 3.633 117.854 114.554 -0.556 0.000 3.040 154 T HA 0.266 4.611 4.350 -0.008 0.000 0.266 154 T C 0.782 175.158 174.700 -0.539 0.000 1.005 154 T CA 0.262 62.122 62.100 -0.400 0.000 0.906 154 T CB 0.155 68.890 68.868 -0.223 0.000 1.082 154 T HN 0.815 nan 8.240 nan 0.000 0.531 155 G N 1.602 109.713 108.800 -1.147 0.000 2.553 155 G HA2 0.337 4.292 3.960 -0.008 0.000 0.278 155 G HA3 0.337 4.292 3.960 -0.008 0.000 0.278 155 G C -0.107 174.683 174.900 -0.184 0.000 1.349 155 G CA -0.607 44.119 45.100 -0.623 0.000 1.037 155 G HN 0.169 nan 8.290 nan 0.000 0.508 156 N N -0.161 118.563 118.700 0.039 0.000 2.525 156 N HA 0.332 5.067 4.740 -0.008 0.000 0.271 156 N C 0.523 176.168 175.510 0.224 0.000 1.194 156 N CA 0.206 53.321 53.050 0.108 0.000 0.964 156 N CB 1.313 39.839 38.487 0.065 0.000 1.126 156 N HN 0.681 nan 8.380 nan 0.000 0.452 157 T N -2.364 112.276 114.554 0.144 0.000 2.930 157 T HA 0.731 5.076 4.350 -0.008 0.000 0.290 157 T C -0.391 174.317 174.700 0.014 0.000 1.052 157 T CA -0.918 61.237 62.100 0.092 0.000 1.017 157 T CB 2.248 71.166 68.868 0.083 0.000 1.137 157 T HN 0.585 nan 8.240 nan 0.000 0.511 158 K N 0.633 121.005 120.400 -0.046 0.000 2.533 158 K HA 0.647 4.962 4.320 -0.008 0.000 0.272 158 K C -1.402 175.098 176.600 -0.165 0.000 0.985 158 K CA -1.166 55.075 56.287 -0.077 0.000 0.876 158 K CB 1.807 34.272 32.500 -0.059 0.000 1.452 158 K HN 0.611 nan 8.250 nan 0.000 0.439 159 I N 1.361 121.832 120.570 -0.165 0.000 2.365 159 I HA 0.238 4.403 4.170 -0.008 0.000 0.291 159 I C -0.121 175.835 176.117 -0.269 0.000 1.004 159 I CA -0.376 60.776 61.300 -0.245 0.000 1.311 159 I CB 1.416 39.344 38.000 -0.119 0.000 1.401 159 I HN 0.692 nan 8.210 nan 0.000 0.491 160 E N 6.052 125.960 120.200 -0.487 0.000 2.277 160 E HA 0.489 4.834 4.350 -0.008 0.000 0.266 160 E C -1.167 175.213 176.600 -0.368 0.000 0.901 160 E CA -0.830 55.295 56.400 -0.459 0.000 0.782 160 E CB 1.885 31.193 29.700 -0.654 0.000 1.228 160 E HN 0.427 nan 8.360 nan 0.000 0.424 161 K N 2.170 122.499 120.400 -0.118 0.000 2.185 161 K HA 0.450 4.765 4.320 -0.008 0.000 0.240 161 K C 0.074 176.755 176.600 0.135 0.000 0.983 161 K CA -0.755 55.556 56.287 0.041 0.000 0.873 161 K CB 1.275 33.807 32.500 0.053 0.000 1.118 161 K HN 0.476 nan 8.250 nan 0.000 0.441 162 I N -1.858 118.827 120.570 0.193 0.000 3.110 162 I HA 0.239 4.404 4.170 -0.008 0.000 0.314 162 I C -0.322 175.868 176.117 0.121 0.000 1.020 162 I CA -0.770 60.632 61.300 0.170 0.000 1.169 162 I CB 0.775 38.855 38.000 0.133 0.000 1.437 162 I HN 0.448 nan 8.210 nan 0.000 0.595 163 Q N 0.630 120.495 119.800 0.107 0.000 2.240 163 Q HA 0.302 4.637 4.340 -0.008 0.000 0.260 163 Q C 0.469 176.528 176.000 0.100 0.000 1.018 163 Q CA -0.675 55.183 55.803 0.092 0.000 0.898 163 Q CB 1.704 30.489 28.738 0.079 0.000 1.301 163 Q HN 0.595 nan 8.270 nan 0.000 0.469 164 Q N 0.178 120.032 119.800 0.089 0.000 2.135 164 Q HA -0.172 4.163 4.340 -0.008 0.000 0.204 164 Q C 0.120 176.188 176.000 0.114 0.000 0.981 164 Q CA 1.472 57.327 55.803 0.087 0.000 0.856 164 Q CB -0.052 28.721 28.738 0.060 0.000 0.902 164 Q HN 0.478 nan 8.270 nan 0.000 0.425 165 N N -0.883 117.898 118.700 0.134 0.000 2.467 165 N HA 0.119 4.854 4.740 -0.008 0.000 0.278 165 N C 0.044 175.646 175.510 0.153 0.000 1.306 165 N CA -0.132 53.027 53.050 0.183 0.000 0.905 165 N CB 0.926 39.542 38.487 0.215 0.000 1.236 165 N HN -0.015 nan 8.380 nan 0.000 0.509 166 T N 0.382 115.024 114.554 0.147 0.000 2.812 166 T HA 0.108 4.453 4.350 -0.008 0.000 0.264 166 T C 0.774 175.619 174.700 0.242 0.000 1.042 166 T CA 0.806 63.005 62.100 0.165 0.000 1.140 166 T CB 0.294 69.242 68.868 0.133 0.000 0.870 166 T HN 0.190 nan 8.240 nan 0.000 0.445 167 I N 1.671 122.376 120.570 0.225 0.000 2.354 167 I HA 0.427 4.593 4.170 -0.008 0.000 0.292 167 I C -0.836 175.429 176.117 0.247 0.000 0.989 167 I CA -0.633 60.844 61.300 0.294 0.000 1.188 167 I CB 1.627 39.806 38.000 0.298 0.000 1.342 167 I HN 0.053 nan 8.210 nan 0.000 0.457 168 I N 7.217 127.939 120.570 0.253 0.000 2.498 168 I HA 0.457 4.622 4.170 -0.008 0.000 0.290 168 I C -0.624 175.609 176.117 0.192 0.000 1.032 168 I CA -0.573 60.842 61.300 0.192 0.000 1.073 168 I CB 2.251 40.328 38.000 0.129 0.000 1.251 168 I HN 0.371 nan 8.210 nan 0.000 0.426 169 I N 5.510 126.141 120.570 0.101 0.000 2.362 169 I HA 0.324 4.489 4.170 -0.008 0.000 0.289 169 I C -0.420 175.751 176.117 0.090 0.000 0.994 169 I CA -0.417 60.934 61.300 0.084 0.000 1.158 169 I CB 1.409 39.350 38.000 -0.099 0.000 1.315 169 I HN 0.546 nan 8.210 nan 0.000 0.451 170 E N 7.698 127.966 120.200 0.114 0.000 2.129 170 E HA 0.515 4.860 4.350 -0.008 0.000 0.268 170 E C -1.055 175.593 176.600 0.080 0.000 0.900 170 E CA -0.863 55.580 56.400 0.071 0.000 0.755 170 E CB 1.635 31.360 29.700 0.042 0.000 1.117 170 E HN 0.507 nan 8.360 nan 0.000 0.410 171 K N 1.771 122.208 120.400 0.061 0.000 2.568 171 K HA 0.352 4.667 4.320 -0.008 0.000 0.273 171 K C -0.202 176.424 176.600 0.043 0.000 0.951 171 K CA -0.903 55.421 56.287 0.062 0.000 0.854 171 K CB 0.834 33.378 32.500 0.073 0.000 1.424 171 K HN 0.028 nan 8.250 nan 0.000 0.427 172 N N 0.634 119.358 118.700 0.039 0.000 2.192 172 N HA -0.146 4.589 4.740 -0.008 0.000 0.188 172 N C 1.161 176.689 175.510 0.029 0.000 1.013 172 N CA 2.246 55.314 53.050 0.030 0.000 0.863 172 N CB -0.463 38.041 38.487 0.028 0.000 0.990 172 N HN 0.834 nan 8.380 nan 0.000 0.430 173 T N -2.586 111.988 114.554 0.034 0.000 3.194 173 T HA 0.396 4.741 4.350 -0.008 0.000 0.251 173 T C 0.853 175.573 174.700 0.033 0.000 1.132 173 T CA 0.192 62.311 62.100 0.032 0.000 1.028 173 T CB -0.187 68.701 68.868 0.034 0.000 0.976 173 T HN 0.348 nan 8.240 nan 0.000 0.535 174 G N 1.179 110.001 108.800 0.037 0.000 2.697 174 G HA2 0.146 4.101 3.960 -0.008 0.000 0.684 174 G HA3 0.146 4.101 3.960 -0.008 0.000 0.684 174 G C -0.853 174.081 174.900 0.057 0.000 1.274 174 G CA -1.081 44.045 45.100 0.044 0.000 0.806 174 G HN 0.249 nan 8.290 nan 0.000 0.644 175 I N 0.653 121.268 120.570 0.074 0.000 2.692 175 I HA 0.294 4.459 4.170 -0.008 0.000 0.284 175 I C 1.010 177.223 176.117 0.161 0.000 1.159 175 I CA -0.495 60.868 61.300 0.105 0.000 1.423 175 I CB 1.088 39.141 38.000 0.088 0.000 1.380 175 I HN 0.340 nan 8.210 nan 0.000 0.580 176 V N 7.840 127.833 119.914 0.132 0.000 2.384 176 V HA 0.312 4.427 4.120 -0.008 0.000 0.287 176 V C 0.211 176.425 176.094 0.199 0.000 1.020 176 V CA -0.193 62.166 62.300 0.099 0.000 0.850 176 V CB 1.094 32.897 31.823 -0.033 0.000 0.987 176 V HN 0.784 nan 8.190 nan 0.000 0.436 177 F N 2.344 122.292 119.950 -0.003 0.000 3.020 177 F HA 0.473 4.995 4.527 -0.009 0.000 0.392 177 F C 0.257 176.078 175.800 0.036 0.000 1.018 177 F CA -0.583 57.431 58.000 0.022 0.000 1.045 177 F CB 0.432 39.443 39.000 0.018 0.000 1.261 177 F HN 0.206 nan 8.300 nan 0.000 0.549 178 K N 3.188 123.247 120.400 -0.570 0.000 2.300 178 K HA 0.555 4.870 4.320 -0.008 0.000 0.264 178 K C -0.951 175.556 176.600 -0.155 0.000 1.083 178 K CA -0.237 55.806 56.287 -0.408 0.000 0.958 178 K CB 1.524 33.701 32.500 -0.539 0.000 1.318 178 K HN 0.244 nan 8.250 nan 0.000 0.448 179 I N 4.570 125.118 120.570 -0.037 0.000 2.378 179 I HA 0.264 4.429 4.170 -0.008 0.000 0.291 179 I C -2.100 174.053 176.117 0.059 0.000 0.992 179 I CA -2.681 58.645 61.300 0.043 0.000 1.154 179 I CB 1.466 39.571 38.000 0.176 0.000 1.315 179 I HN 0.274 nan 8.210 nan 0.000 0.448 180 P HA 0.103 nan 4.420 nan 0.000 0.267 180 P C 0.105 177.458 177.300 0.087 0.000 1.200 180 P CA -0.166 62.961 63.100 0.046 0.000 0.772 180 P CB 0.520 32.239 31.700 0.032 0.000 0.855 181 N N 1.467 120.210 118.700 0.071 0.000 2.149 181 N HA -0.178 4.557 4.740 -0.008 0.000 0.188 181 N C 1.231 176.796 175.510 0.091 0.000 1.019 181 N CA 1.218 54.319 53.050 0.084 0.000 0.857 181 N CB -0.585 37.939 38.487 0.061 0.000 0.997 181 N HN 0.517 nan 8.380 nan 0.000 0.426 182 D N 0.337 120.782 120.400 0.074 0.000 2.182 182 D HA -0.086 4.549 4.640 -0.008 0.000 0.201 182 D C 1.771 178.130 176.300 0.098 0.000 0.986 182 D CA 0.726 54.768 54.000 0.070 0.000 0.847 182 D CB 0.109 40.938 40.800 0.049 0.000 0.942 182 D HN 0.114 nan 8.370 nan 0.000 0.467 183 M N -0.463 119.219 119.600 0.136 0.000 2.193 183 M HA -0.000 4.475 4.480 -0.008 0.000 0.265 183 M C 2.336 178.835 176.300 0.332 0.000 1.071 183 M CA 0.651 56.086 55.300 0.225 0.000 1.140 183 M CB -0.865 31.877 32.600 0.237 0.000 1.369 183 M HN 0.081 nan 8.290 nan 0.000 0.423 184 L N 0.369 121.772 121.223 0.300 0.000 2.376 184 L HA -0.156 4.179 4.340 -0.008 0.000 0.219 184 L C 1.714 178.691 176.870 0.178 0.000 1.133 184 L CA 0.296 55.307 54.840 0.284 0.000 0.816 184 L CB -0.832 41.374 42.059 0.245 0.000 0.933 184 L HN 0.298 nan 8.230 nan 0.000 0.449 185 N N 0.514 119.288 118.700 0.123 0.000 2.348 185 N HA -0.203 4.532 4.740 -0.008 0.000 0.185 185 N C 1.743 177.268 175.510 0.025 0.000 1.019 185 N CA 0.994 54.093 53.050 0.081 0.000 0.880 185 N CB -0.241 38.285 38.487 0.065 0.000 0.965 185 N HN 0.357 nan 8.380 nan 0.000 0.437 186 I N -0.599 119.927 120.570 -0.073 0.000 2.567 186 I HA -0.191 3.974 4.170 -0.008 0.000 0.257 186 I C 0.286 176.170 176.117 -0.388 0.000 1.184 186 I CA 0.917 62.061 61.300 -0.261 0.000 1.451 186 I CB -0.004 37.768 38.000 -0.381 0.000 1.089 186 I HN -0.048 nan 8.210 nan 0.000 0.441 187 F N 1.761 121.690 119.950 -0.036 0.000 2.664 187 F HA 0.183 4.706 4.527 -0.007 0.000 0.301 187 F C 1.200 177.090 175.800 0.150 0.000 1.126 187 F CA -0.499 57.484 58.000 -0.029 0.000 1.373 187 F CB -0.567 38.326 39.000 -0.180 0.000 1.042 187 F HN 0.005 nan 8.300 nan 0.000 0.535 188 R N 0.840 121.514 120.500 0.289 0.000 2.679 188 R HA 0.318 4.653 4.340 -0.008 0.000 0.268 188 R C -1.038 175.520 176.300 0.431 0.000 1.044 188 R CA -0.055 56.220 56.100 0.292 0.000 1.105 188 R CB -0.004 30.417 30.300 0.201 0.000 0.989 188 R HN 0.281 nan 8.270 nan 0.000 0.447 189 Y N -2.322 117.999 120.300 0.035 0.000 2.638 189 Y HA 0.486 5.030 4.550 -0.011 0.000 0.335 189 Y C -1.382 174.299 175.900 -0.364 0.000 1.155 189 Y CA -1.489 56.499 58.100 -0.186 0.000 1.046 189 Y CB 1.048 39.489 38.460 -0.030 0.000 1.303 189 Y HN 0.585 nan 8.280 nan 0.000 0.460 190 S N 1.359 116.802 115.700 -0.428 0.000 2.537 190 S HA 0.659 5.124 4.470 -0.008 0.000 0.275 190 S C -0.304 174.233 174.600 -0.105 0.000 1.272 190 S CA -0.223 57.769 58.200 -0.348 0.000 1.050 190 S CB 1.397 64.395 63.200 -0.336 0.000 0.961 190 S HN 0.846 nan 8.310 nan 0.000 0.496 191 T N 0.843 115.308 114.554 -0.149 0.000 2.681 191 T HA 0.625 4.970 4.350 -0.008 0.000 0.296 191 T C -0.035 174.586 174.700 -0.132 0.000 1.157 191 T CA -0.524 61.528 62.100 -0.080 0.000 1.025 191 T CB 0.957 69.810 68.868 -0.024 0.000 1.441 191 T HN 0.706 nan 8.240 nan 0.000 0.504 192 T N 0.000 114.452 114.554 -0.170 0.000 3.816 192 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 192 T CA 0.000 61.996 62.100 -0.174 0.000 1.349 192 T CB 0.000 68.700 68.868 -0.280 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658