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 3iu3_1_I DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc KRGFRRIKSG SLYMLcTGNS DATA SEQUENCE SHSSWDNQcQ cXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PGHcREPPPW ENEATERIYH FVVGQMVYYQ CVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRWTQ 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 2 L N 1.668 122.886 121.223 -0.007 0.000 2.276 2 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 2 L C -0.028 176.944 176.870 0.170 0.000 1.061 2 L CA -0.214 54.653 54.840 0.044 0.000 0.807 2 L CB 0.988 42.959 42.059 -0.146 0.000 1.177 2 L HN 0.169 nan 8.230 nan 0.000 0.429 3 c N 3.793 122.543 118.600 0.249 0.000 2.610 3 c HA 0.075 4.645 4.570 -0.000 0.000 0.382 3 c C 1.409 175.669 174.090 0.284 0.000 1.287 3 c CA -0.581 55.868 56.329 0.200 0.000 1.640 3 c CB -1.076 41.552 42.510 0.196 0.000 2.335 3 c HN 0.779 nan 8.230 nan 0.000 0.577 4 D N 1.892 122.405 120.400 0.187 0.000 2.347 4 D HA 0.039 4.679 4.640 -0.000 0.000 0.215 4 D C 0.623 176.999 176.300 0.126 0.000 0.976 4 D CA 1.122 55.212 54.000 0.152 0.000 0.884 4 D CB 0.113 40.984 40.800 0.119 0.000 0.915 4 D HN 0.819 nan 8.370 nan 0.000 0.526 5 D N 0.222 120.746 120.400 0.207 0.000 2.527 5 D HA 0.190 4.830 4.640 -0.000 0.000 0.233 5 D C -0.622 175.961 176.300 0.470 0.000 1.063 5 D CA -0.746 53.406 54.000 0.255 0.000 0.880 5 D CB 1.628 42.560 40.800 0.219 0.000 1.457 5 D HN -0.214 nan 8.370 nan 0.000 0.475 6 D N -0.073 120.509 120.400 0.303 0.000 2.283 6 D HA 0.393 5.033 4.640 -0.000 0.000 0.248 6 D C -2.457 173.710 176.300 -0.222 0.000 1.072 6 D CA -1.684 52.439 54.000 0.205 0.000 0.929 6 D CB -0.218 40.695 40.800 0.189 0.000 1.182 6 D HN 0.064 nan 8.370 nan 0.000 0.433 7 P HA 0.126 nan 4.420 nan 0.000 0.268 7 P C -2.269 174.630 177.300 -0.669 0.000 1.208 7 P CA -0.692 61.594 63.100 -1.357 0.000 0.777 7 P CB -0.497 30.130 31.700 -1.788 0.000 0.875 8 P HA 0.091 nan 4.420 nan 0.000 0.271 8 P C -0.463 176.684 177.300 -0.256 0.000 1.216 8 P CA 0.215 63.175 63.100 -0.235 0.000 0.776 8 P CB 0.668 32.282 31.700 -0.144 0.000 0.881 9 E N 1.745 121.845 120.200 -0.167 0.000 2.313 9 E HA 0.367 4.717 4.350 -0.000 0.000 0.276 9 E C -0.206 176.325 176.600 -0.115 0.000 1.031 9 E CA -0.399 55.938 56.400 -0.106 0.000 0.857 9 E CB 0.661 30.334 29.700 -0.047 0.000 1.040 9 E HN 0.410 nan 8.360 nan 0.000 0.408 10 I N 4.404 124.915 120.570 -0.098 0.000 2.436 10 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 10 I C -1.662 174.394 176.117 -0.102 0.000 1.010 10 I CA -2.256 58.958 61.300 -0.143 0.000 1.098 10 I CB 1.863 39.718 38.000 -0.242 0.000 1.266 10 I HN 0.341 nan 8.210 nan 0.000 0.434 11 P HA -0.228 nan 4.420 nan 0.000 0.222 11 P C 0.632 177.831 177.300 -0.168 0.000 1.154 11 P CA 2.010 64.958 63.100 -0.253 0.000 0.874 11 P CB 0.024 31.425 31.700 -0.499 0.000 0.787 12 H N -3.505 115.586 119.070 0.034 0.000 2.986 12 H HA 0.487 5.043 4.556 -0.000 0.000 0.267 12 H C 0.528 175.918 175.328 0.103 0.000 1.072 12 H CA -0.363 55.733 56.048 0.080 0.000 1.202 12 H CB 0.507 30.324 29.762 0.091 0.000 1.535 12 H HN 0.046 nan 8.280 nan 0.000 0.522 13 A N 1.207 124.137 122.820 0.184 0.000 2.310 13 A HA 0.489 4.809 4.320 -0.000 0.000 0.299 13 A C -0.133 177.628 177.584 0.295 0.000 1.147 13 A CA -0.288 51.887 52.037 0.231 0.000 0.818 13 A CB 0.510 19.620 19.000 0.183 0.000 1.096 13 A HN 0.167 nan 8.150 nan 0.000 0.495 14 T N 3.174 117.908 114.554 0.300 0.000 2.791 14 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 14 T C -0.554 174.312 174.700 0.276 0.000 0.999 14 T CA -0.081 62.184 62.100 0.275 0.000 0.952 14 T CB 0.077 69.032 68.868 0.145 0.000 0.938 14 T HN 0.547 nan 8.240 nan 0.000 0.444 15 F N 2.385 122.350 119.950 0.024 0.000 2.432 15 F HA 0.871 5.398 4.527 -0.000 0.000 0.329 15 F C -0.168 175.564 175.800 -0.113 0.000 1.076 15 F CA -1.436 56.441 58.000 -0.205 0.000 1.018 15 F CB 0.997 39.659 39.000 -0.564 0.000 1.201 15 F HN 0.533 nan 8.300 nan 0.000 0.489 16 K N 1.660 121.928 120.400 -0.220 0.000 2.597 16 K HA 0.820 5.140 4.320 -0.000 0.000 0.282 16 K C -2.187 174.349 176.600 -0.107 0.000 0.975 16 K CA -1.099 55.057 56.287 -0.218 0.000 0.867 16 K CB 1.557 33.988 32.500 -0.114 0.000 1.465 16 K HN 1.009 nan 8.250 nan 0.000 0.417 17 A N 2.625 125.323 122.820 -0.203 0.000 2.305 17 A HA 0.463 4.783 4.320 -0.000 0.000 0.322 17 A C 0.610 178.022 177.584 -0.287 0.000 1.187 17 A CA -0.964 50.930 52.037 -0.238 0.000 0.825 17 A CB 0.605 19.342 19.000 -0.440 0.000 1.164 17 A HN 0.823 nan 8.150 nan 0.000 0.498 18 M N 1.054 120.587 119.600 -0.112 0.000 2.419 18 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 18 M C 0.854 177.103 176.300 -0.084 0.000 1.082 18 M CA 0.970 56.216 55.300 -0.091 0.000 1.119 18 M CB -0.760 31.782 32.600 -0.096 0.000 1.398 18 M HN 0.822 nan 8.290 nan 0.000 0.453 19 A N -0.289 122.439 122.820 -0.153 0.000 2.374 19 A HA 0.632 4.951 4.320 -0.000 0.000 0.305 19 A C -1.725 175.814 177.584 -0.074 0.000 1.053 19 A CA -0.521 51.482 52.037 -0.057 0.000 0.726 19 A CB 0.729 19.651 19.000 -0.130 0.000 1.229 19 A HN 0.267 nan 8.150 nan 0.000 0.431 20 Y N 2.195 122.638 120.300 0.238 0.000 2.328 20 Y HA 0.336 4.886 4.550 -0.000 0.000 0.337 20 Y C 0.869 176.863 175.900 0.157 0.000 1.008 20 Y CA -0.320 57.923 58.100 0.238 0.000 1.129 20 Y CB 1.471 40.106 38.460 0.292 0.000 1.185 20 Y HN 0.542 nan 8.280 nan 0.000 0.476 21 K N 2.498 123.061 120.400 0.273 0.000 2.219 21 K HA 0.072 4.392 4.320 -0.000 0.000 0.258 21 K C -0.221 176.337 176.600 -0.071 0.000 1.008 21 K CA -0.438 55.859 56.287 0.015 0.000 0.928 21 K CB 0.608 33.104 32.500 -0.007 0.000 0.983 21 K HN 0.713 nan 8.250 nan 0.000 0.484 22 E N 0.127 120.225 120.200 -0.169 0.000 2.415 22 E HA -0.002 4.348 4.350 -0.000 0.000 0.260 22 E C 0.729 177.255 176.600 -0.123 0.000 1.016 22 E CA 0.568 56.866 56.400 -0.171 0.000 0.924 22 E CB 0.279 29.883 29.700 -0.159 0.000 0.961 22 E HN 0.897 nan 8.360 nan 0.000 0.459 23 G N 2.907 111.628 108.800 -0.131 0.000 2.255 23 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.196 23 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.196 23 G C 0.417 175.276 174.900 -0.069 0.000 0.998 23 G CA -0.041 45.002 45.100 -0.096 0.000 0.656 23 G HN 0.603 nan 8.290 nan 0.000 0.490 24 T N 0.024 114.557 114.554 -0.035 0.000 2.916 24 T HA 0.653 5.003 4.350 -0.000 0.000 0.303 24 T C 0.284 175.061 174.700 0.128 0.000 1.025 24 T CA 0.094 62.241 62.100 0.079 0.000 1.142 24 T CB 1.701 70.688 68.868 0.198 0.000 0.947 24 T HN 0.304 nan 8.240 nan 0.000 0.544 25 M N 2.657 122.357 119.600 0.168 0.000 2.456 25 M HA 0.564 5.044 4.480 -0.000 0.000 0.324 25 M C -1.172 175.273 176.300 0.242 0.000 1.124 25 M CA -1.067 54.343 55.300 0.182 0.000 0.959 25 M CB 2.176 34.736 32.600 -0.067 0.000 1.692 25 M HN 0.548 nan 8.290 nan 0.000 0.444 26 L N 3.513 124.870 121.223 0.223 0.000 2.372 26 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 26 L C -0.801 176.101 176.870 0.054 0.000 0.988 26 L CA -0.129 54.717 54.840 0.009 0.000 0.833 26 L CB 1.341 43.290 42.059 -0.184 0.000 1.236 26 L HN 0.637 nan 8.230 nan 0.000 0.410 27 N N 3.678 122.401 118.700 0.037 0.000 2.492 27 N HA 0.065 4.805 4.740 -0.000 0.000 0.262 27 N C -0.688 174.868 175.510 0.078 0.000 1.202 27 N CA -0.069 53.032 53.050 0.086 0.000 0.926 27 N CB 0.617 39.148 38.487 0.072 0.000 1.078 27 N HN 0.653 nan 8.380 nan 0.000 0.454 28 c N 2.851 121.484 118.600 0.056 0.000 2.305 28 c HA 0.157 4.727 4.570 -0.000 0.000 0.378 28 c C 0.550 174.717 174.090 0.129 0.000 1.047 28 c CA -0.465 55.897 56.329 0.055 0.000 1.385 28 c CB -1.926 40.507 42.510 -0.128 0.000 1.825 28 c HN 0.536 nan 8.230 nan 0.000 0.508 29 E N 1.045 121.365 120.200 0.200 0.000 2.151 29 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 29 E C -0.608 176.098 176.600 0.178 0.000 0.936 29 E CA -0.361 56.123 56.400 0.140 0.000 0.777 29 E CB 1.167 30.910 29.700 0.072 0.000 1.108 29 E HN 0.612 nan 8.360 nan 0.000 0.401 30 c N 2.993 121.686 118.600 0.156 0.000 2.365 30 c HA 0.346 4.916 4.570 -0.000 0.000 0.349 30 c C 0.694 174.846 174.090 0.104 0.000 1.191 30 c CA -0.795 55.635 56.329 0.168 0.000 2.114 30 c CB 0.728 43.365 42.510 0.212 0.000 2.367 30 c HN 0.762 nan 8.230 nan 0.000 0.530 31 K N 0.636 121.094 120.400 0.096 0.000 2.149 31 K HA 0.141 4.461 4.320 -0.000 0.000 0.245 31 K C 1.395 178.024 176.600 0.048 0.000 1.024 31 K CA -0.207 56.112 56.287 0.053 0.000 0.899 31 K CB 0.393 32.915 32.500 0.037 0.000 1.038 31 K HN 0.571 nan 8.250 nan 0.000 0.496 32 R N 0.610 121.112 120.500 0.003 0.000 2.153 32 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 32 R C 1.993 178.243 176.300 -0.084 0.000 1.158 32 R CA 1.772 57.855 56.100 -0.028 0.000 0.975 32 R CB -0.638 29.639 30.300 -0.038 0.000 0.871 32 R HN 0.900 nan 8.270 nan 0.000 0.450 33 G N 0.576 109.291 108.800 -0.142 0.000 2.440 33 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 33 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 33 G C 0.401 174.913 174.900 -0.647 0.000 1.154 33 G CA 0.727 45.562 45.100 -0.441 0.000 0.767 33 G HN 0.145 nan 8.290 nan 0.000 0.552 34 F N -1.419 118.540 119.950 0.015 0.000 2.593 34 F HA 0.685 5.212 4.527 -0.000 0.000 0.320 34 F C 0.508 176.322 175.800 0.023 0.000 1.060 34 F CA -1.127 56.885 58.000 0.020 0.000 0.940 34 F CB 1.784 40.803 39.000 0.031 0.000 1.268 34 F HN -0.228 nan 8.300 nan 0.000 0.475 35 R N 0.074 120.705 120.500 0.218 0.000 2.856 35 R HA 0.559 4.899 4.340 -0.000 0.000 0.258 35 R C -0.421 175.949 176.300 0.117 0.000 1.066 35 R CA -1.304 54.874 56.100 0.131 0.000 1.045 35 R CB 1.655 32.001 30.300 0.078 0.000 1.178 35 R HN 0.725 nan 8.270 nan 0.000 0.499 36 R N 0.915 121.455 120.500 0.067 0.000 2.734 36 R HA 0.104 4.444 4.340 -0.000 0.000 0.266 36 R C -0.281 176.025 176.300 0.009 0.000 1.044 36 R CA -0.128 55.986 56.100 0.023 0.000 1.128 36 R CB 0.192 30.489 30.300 -0.004 0.000 1.010 36 R HN 0.443 nan 8.270 nan 0.000 0.461 37 I N 2.181 122.737 120.570 -0.024 0.000 2.648 37 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 37 I C 0.868 176.968 176.117 -0.028 0.000 1.153 37 I CA -0.006 61.278 61.300 -0.027 0.000 1.426 37 I CB 0.588 38.556 38.000 -0.053 0.000 1.381 37 I HN 0.660 nan 8.210 nan 0.000 0.571 38 K N 4.821 125.211 120.400 -0.017 0.000 2.491 38 K HA -0.063 4.257 4.320 -0.000 0.000 0.279 38 K C 0.897 177.479 176.600 -0.030 0.000 1.026 38 K CA 1.013 57.289 56.287 -0.018 0.000 1.070 38 K CB 0.282 32.777 32.500 -0.010 0.000 0.887 38 K HN 0.872 nan 8.250 nan 0.000 0.481 39 S N 0.862 116.542 115.700 -0.034 0.000 3.521 39 S HA -0.190 4.280 4.470 -0.000 0.000 0.328 39 S C 0.618 175.181 174.600 -0.061 0.000 1.165 39 S CA 0.711 58.885 58.200 -0.043 0.000 0.941 39 S CB -2.269 60.909 63.200 -0.036 0.000 0.951 39 S HN 0.892 nan 8.310 nan 0.000 0.539 40 G N 1.481 110.238 108.800 -0.071 0.000 2.679 40 G HA2 0.589 4.549 3.960 -0.000 0.000 0.202 40 G HA3 0.589 4.549 3.960 -0.000 0.000 0.202 40 G C 0.283 175.108 174.900 -0.125 0.000 1.566 40 G CA 0.061 45.103 45.100 -0.097 0.000 1.074 40 G HN 1.716 nan 8.290 nan 0.000 0.564 41 S N -1.336 114.268 115.700 -0.160 0.000 2.766 41 S HA 0.563 5.033 4.470 -0.000 0.000 0.307 41 S C 0.404 174.883 174.600 -0.201 0.000 1.121 41 S CA -0.059 58.015 58.200 -0.210 0.000 0.980 41 S CB 1.667 64.724 63.200 -0.239 0.000 1.159 41 S HN 0.936 nan 8.310 nan 0.000 0.546 42 L N -2.179 118.884 121.223 -0.267 0.000 3.154 42 L HA 0.552 4.892 4.340 -0.000 0.000 0.280 42 L C -0.302 176.535 176.870 -0.056 0.000 1.134 42 L CA -0.573 54.176 54.840 -0.153 0.000 1.037 42 L CB -0.515 41.484 42.059 -0.101 0.000 1.571 42 L HN 0.792 nan 8.230 nan 0.000 0.576 43 Y N -1.586 118.696 120.300 -0.030 0.000 2.588 43 Y HA 0.838 5.388 4.550 -0.000 0.000 0.343 43 Y C -0.968 174.925 175.900 -0.012 0.000 1.065 43 Y CA -2.347 55.745 58.100 -0.013 0.000 1.038 43 Y CB 0.928 39.407 38.460 0.032 0.000 1.297 43 Y HN -0.161 nan 8.280 nan 0.000 0.467 44 M N 3.709 123.477 119.600 0.280 0.000 2.336 44 M HA 0.460 4.940 4.480 -0.000 0.000 0.342 44 M C -1.354 175.281 176.300 0.558 0.000 1.128 44 M CA -0.787 54.697 55.300 0.306 0.000 1.016 44 M CB 1.877 34.529 32.600 0.087 0.000 1.665 44 M HN 0.690 nan 8.290 nan 0.000 0.445 45 L N 3.642 125.166 121.223 0.501 0.000 2.349 45 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 45 L C -1.195 175.711 176.870 0.060 0.000 0.996 45 L CA -0.444 54.568 54.840 0.288 0.000 0.825 45 L CB 1.508 43.703 42.059 0.227 0.000 1.243 45 L HN 0.914 nan 8.230 nan 0.000 0.412 46 c N 5.337 123.715 118.600 -0.370 0.000 2.464 46 c HA 0.635 5.205 4.570 -0.000 0.000 0.370 46 c C 0.656 174.535 174.090 -0.351 0.000 1.267 46 c CA 0.328 56.190 56.329 -0.779 0.000 1.781 46 c CB -0.130 41.595 42.510 -1.308 0.000 2.431 46 c HN 1.019 nan 8.230 nan 0.000 0.556 47 T N 3.101 117.509 114.554 -0.244 0.000 2.606 47 T HA 0.863 5.213 4.350 -0.000 0.000 0.289 47 T C -0.351 174.294 174.700 -0.092 0.000 1.113 47 T CA 0.593 62.613 62.100 -0.133 0.000 1.106 47 T CB 1.083 69.908 68.868 -0.071 0.000 1.611 47 T HN 2.103 nan 8.240 nan 0.000 0.471 48 G N 1.172 109.944 108.800 -0.047 0.000 2.339 48 G HA2 0.284 4.244 3.960 -0.000 0.000 0.381 48 G HA3 0.284 4.244 3.960 -0.000 0.000 0.381 48 G C -0.911 173.989 174.900 -0.001 0.000 1.400 48 G CA -0.040 45.053 45.100 -0.012 0.000 1.002 48 G HN 1.165 nan 8.290 nan 0.000 0.633 49 N N -1.265 117.451 118.700 0.026 0.000 2.294 49 N HA 0.408 5.148 4.740 -0.000 0.000 0.275 49 N C 1.831 177.358 175.510 0.029 0.000 1.291 49 N CA 0.707 53.774 53.050 0.029 0.000 0.933 49 N CB 0.309 38.823 38.487 0.044 0.000 1.096 49 N HN 0.996 nan 8.380 nan 0.000 0.525 50 S N -2.500 113.217 115.700 0.028 0.000 2.515 50 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 50 S C 1.367 175.971 174.600 0.005 0.000 0.987 50 S CA 0.813 59.020 58.200 0.011 0.000 0.936 50 S CB -0.875 62.330 63.200 0.009 0.000 0.766 50 S HN 0.676 nan 8.310 nan 0.000 0.528 51 S N 0.291 116.011 115.700 0.034 0.000 2.748 51 S HA 0.275 4.745 4.470 -0.000 0.000 0.241 51 S C 0.116 174.612 174.600 -0.174 0.000 1.064 51 S CA -0.378 57.788 58.200 -0.058 0.000 0.892 51 S CB -0.393 62.800 63.200 -0.012 0.000 0.810 51 S HN 0.550 nan 8.310 nan 0.000 0.555 52 H N 1.064 120.135 119.070 0.002 0.000 2.499 52 H HA 0.803 5.359 4.556 -0.000 0.000 0.340 52 H C -0.823 174.502 175.328 -0.006 0.000 1.148 52 H CA -0.425 55.627 56.048 0.006 0.000 1.215 52 H CB 1.632 31.401 29.762 0.011 0.000 1.529 52 H HN 0.293 nan 8.280 nan 0.000 0.510 53 S N 1.481 117.244 115.700 0.104 0.000 2.594 53 S HA 0.691 5.161 4.470 -0.000 0.000 0.296 53 S C -0.948 173.666 174.600 0.023 0.000 1.124 53 S CA -0.349 57.867 58.200 0.027 0.000 1.011 53 S CB 0.262 63.456 63.200 -0.010 0.000 1.016 53 S HN 0.852 nan 8.310 nan 0.000 0.485 54 S N 3.595 119.277 115.700 -0.030 0.000 2.672 54 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 54 S C -1.693 172.851 174.600 -0.093 0.000 1.171 54 S CA -1.004 57.196 58.200 0.000 0.000 0.817 54 S CB 0.212 63.472 63.200 0.099 0.000 1.150 54 S HN 0.669 nan 8.310 nan 0.000 0.478 55 W N 1.209 122.538 121.300 0.048 0.000 2.303 55 W HA 0.491 5.151 4.660 -0.000 0.000 0.334 55 W C 1.253 177.782 176.519 0.016 0.000 1.197 55 W CA 0.053 57.419 57.345 0.034 0.000 1.262 55 W CB 0.626 30.102 29.460 0.026 0.000 1.153 55 W HN 0.884 nan 8.180 nan 0.000 0.596 56 D N 0.510 121.059 120.400 0.249 0.000 2.178 56 D HA -0.078 4.562 4.640 -0.000 0.000 0.217 56 D C 0.446 176.797 176.300 0.085 0.000 0.992 56 D CA 1.179 55.256 54.000 0.129 0.000 0.895 56 D CB -0.002 40.862 40.800 0.106 0.000 1.031 56 D HN 0.229 nan 8.370 nan 0.000 0.453 57 N N 0.216 118.953 118.700 0.062 0.000 2.476 57 N HA 0.260 5.000 4.740 -0.000 0.000 0.287 57 N C -0.496 174.960 175.510 -0.091 0.000 1.262 57 N CA -0.172 52.856 53.050 -0.037 0.000 0.980 57 N CB 0.825 39.254 38.487 -0.097 0.000 1.163 57 N HN 0.085 nan 8.380 nan 0.000 0.592 58 Q N 0.146 119.841 119.800 -0.174 0.000 2.323 58 Q HA 0.391 4.731 4.340 -0.000 0.000 0.271 58 Q C -1.501 174.253 176.000 -0.409 0.000 1.048 58 Q CA -0.489 55.146 55.803 -0.280 0.000 0.792 58 Q CB 1.094 29.709 28.738 -0.204 0.000 1.280 58 Q HN 0.632 nan 8.270 nan 0.000 0.441 59 c N 3.196 121.366 118.600 -0.717 0.000 2.539 59 c HA 0.615 5.185 4.570 -0.000 0.000 0.392 59 c C -0.257 173.363 174.090 -0.783 0.000 1.269 59 c CA -0.405 55.394 56.329 -0.885 0.000 2.250 59 c CB 0.243 41.819 42.510 -1.557 0.000 2.584 59 c HN 0.737 nan 8.230 nan 0.000 0.589 60 Q N 0.734 120.258 119.800 -0.461 0.000 2.359 60 Q HA 0.609 4.949 4.340 -0.000 0.000 0.274 60 Q C -1.169 174.758 176.000 -0.122 0.000 1.074 60 Q CA -0.404 55.245 55.803 -0.257 0.000 0.810 60 Q CB 2.116 30.740 28.738 -0.190 0.000 1.342 60 Q HN 0.841 nan 8.270 nan 0.000 0.427 102 G N -0.801 108.088 108.800 0.149 0.000 3.987 102 G HA2 0.062 4.022 3.960 -0.000 0.000 0.220 102 G HA3 0.062 4.022 3.960 -0.000 0.000 0.220 102 G C -0.154 174.676 174.900 -0.118 0.000 0.871 102 G CA -0.271 44.841 45.100 0.020 0.000 0.881 102 G HN 0.582 nan 8.290 nan 0.000 0.674 103 H N -0.756 118.311 119.070 -0.005 0.000 2.797 103 H HA 0.590 5.146 4.556 -0.000 0.000 0.372 103 H C -0.441 174.892 175.328 0.009 0.000 1.168 103 H CA -0.655 55.396 56.048 0.005 0.000 1.163 103 H CB 2.031 31.815 29.762 0.036 0.000 1.778 103 H HN 0.167 nan 8.280 nan 0.000 0.551 104 c N 1.019 119.692 118.600 0.121 0.000 2.347 104 c HA 0.375 4.945 4.570 -0.000 0.000 0.366 104 c C 1.103 175.392 174.090 0.333 0.000 1.241 104 c CA -0.590 55.800 56.329 0.100 0.000 2.360 104 c CB 0.740 43.075 42.510 -0.292 0.000 2.290 104 c HN 0.727 nan 8.230 nan 0.000 0.587 105 R N 0.229 120.975 120.500 0.410 0.000 2.719 105 R HA 0.441 4.781 4.340 -0.000 0.000 0.233 105 R C -0.518 176.136 176.300 0.590 0.000 1.257 105 R CA -0.665 55.688 56.100 0.422 0.000 1.109 105 R CB 0.298 30.761 30.300 0.272 0.000 1.447 105 R HN 0.642 nan 8.270 nan 0.000 0.537 106 E N 1.811 122.263 120.200 0.420 0.000 2.376 106 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 106 E C -2.229 174.454 176.600 0.139 0.000 1.009 106 E CA -1.260 55.338 56.400 0.330 0.000 0.902 106 E CB 0.472 30.321 29.700 0.248 0.000 0.972 106 E HN 0.135 nan 8.360 nan 0.000 0.439 107 P HA 0.249 nan 4.420 nan 0.000 0.274 107 P C -2.558 174.712 177.300 -0.051 0.000 1.231 107 P CA -1.255 61.691 63.100 -0.256 0.000 0.790 107 P CB 0.261 31.597 31.700 -0.608 0.000 0.951 108 P HA 0.359 nan 4.420 nan 0.000 0.285 108 P C -2.479 174.907 177.300 0.142 0.000 1.259 108 P CA -1.617 61.517 63.100 0.056 0.000 0.794 108 P CB -0.618 31.116 31.700 0.056 0.000 0.940 109 P HA 0.069 nan 4.420 nan 0.000 0.271 109 P C -0.176 177.201 177.300 0.128 0.000 1.233 109 P CA -0.019 63.037 63.100 -0.074 0.000 0.789 109 P CB 0.269 31.877 31.700 -0.155 0.000 0.951 110 W N -1.339 119.909 121.300 -0.086 0.000 4.417 110 W HA 0.433 5.093 4.660 -0.000 0.000 0.180 110 W C -0.407 176.063 176.519 -0.082 0.000 1.106 110 W CA -0.013 57.279 57.345 -0.089 0.000 1.666 110 W CB 0.601 29.998 29.460 -0.105 0.000 0.608 110 W HN 0.341 nan 8.180 nan 0.000 0.974 111 E N 1.396 121.261 120.200 -0.557 0.000 2.301 111 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 111 E C -1.293 175.050 176.600 -0.428 0.000 1.191 111 E CA 0.022 56.234 56.400 -0.314 0.000 0.443 111 E CB -1.269 28.409 29.700 -0.036 0.000 0.834 111 E HN 0.433 nan 8.360 nan 0.000 0.439 112 N N -0.496 117.813 118.700 -0.651 0.000 2.509 112 N HA 0.520 5.260 4.740 -0.000 0.000 0.280 112 N C -0.667 174.659 175.510 -0.307 0.000 1.306 112 N CA -1.044 51.725 53.050 -0.468 0.000 0.782 112 N CB 0.863 38.921 38.487 -0.715 0.000 1.493 112 N HN -0.040 nan 8.380 nan 0.000 0.498 113 E N -0.732 119.354 120.200 -0.190 0.000 2.481 113 E HA 0.241 4.591 4.350 -0.000 0.000 0.263 113 E C 0.084 176.588 176.600 -0.159 0.000 0.992 113 E CA 0.258 56.578 56.400 -0.132 0.000 0.938 113 E CB 0.505 30.157 29.700 -0.080 0.000 0.933 113 E HN 0.690 nan 8.360 nan 0.000 0.453 114 A N 3.160 125.912 122.820 -0.114 0.000 2.370 114 A HA 0.058 4.378 4.320 -0.000 0.000 0.238 114 A C 0.527 178.073 177.584 -0.063 0.000 1.289 114 A CA -0.137 51.839 52.037 -0.102 0.000 0.885 114 A CB -0.085 18.867 19.000 -0.080 0.000 0.961 114 A HN 0.456 nan 8.150 nan 0.000 0.499 115 T N 1.140 115.662 114.554 -0.054 0.000 3.843 115 T HA 0.275 4.625 4.350 -0.000 0.000 0.227 115 T C 0.342 175.035 174.700 -0.012 0.000 1.043 115 T CA 0.095 62.186 62.100 -0.016 0.000 1.012 115 T CB -0.671 68.198 68.868 0.002 0.000 1.279 115 T HN 0.651 nan 8.240 nan 0.000 0.730 116 E N 1.111 121.294 120.200 -0.029 0.000 3.313 116 E HA -0.309 4.041 4.350 -0.000 0.000 0.283 116 E C 0.367 176.958 176.600 -0.015 0.000 0.941 116 E CA 0.772 57.164 56.400 -0.014 0.000 0.907 116 E CB -0.849 28.808 29.700 -0.072 0.000 1.458 116 E HN 0.702 nan 8.360 nan 0.000 0.463 117 R N -1.894 118.542 120.500 -0.107 0.000 3.645 117 R HA -0.177 4.163 4.340 -0.000 0.000 0.571 117 R C -0.312 175.878 176.300 -0.184 0.000 0.241 117 R CA 1.288 57.252 56.100 -0.226 0.000 1.765 117 R CB -0.902 29.119 30.300 -0.465 0.000 0.977 117 R HN 0.203 nan 8.270 nan 0.000 0.578 118 I N 1.839 122.280 120.570 -0.216 0.000 2.313 118 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 118 I C -0.199 175.813 176.117 -0.175 0.000 1.091 118 I CA -0.288 60.949 61.300 -0.104 0.000 1.216 118 I CB 0.150 38.132 38.000 -0.031 0.000 1.434 118 I HN 0.246 nan 8.210 nan 0.000 0.487 119 Y N 3.456 123.708 120.300 -0.081 0.000 2.307 119 Y HA 0.236 4.786 4.550 -0.000 0.000 0.324 119 Y C 0.469 176.245 175.900 -0.207 0.000 1.238 119 Y CA -0.235 57.707 58.100 -0.264 0.000 1.280 119 Y CB 0.912 38.937 38.460 -0.726 0.000 1.248 119 Y HN 0.420 nan 8.280 nan 0.000 0.508 120 H N 3.075 122.116 119.070 -0.049 0.000 2.725 120 H HA 0.325 4.881 4.556 -0.000 0.000 0.283 120 H C -1.061 174.287 175.328 0.032 0.000 1.110 120 H CA -0.797 55.266 56.048 0.024 0.000 1.289 120 H CB 0.230 30.012 29.762 0.032 0.000 1.400 120 H HN 0.503 nan 8.280 nan 0.000 0.493 121 F N 2.923 123.181 119.950 0.512 0.000 2.399 121 F HA 0.185 4.712 4.527 -0.000 0.000 0.313 121 F C 0.664 176.623 175.800 0.266 0.000 1.202 121 F CA -0.418 57.823 58.000 0.402 0.000 1.192 121 F CB 0.608 39.908 39.000 0.501 0.000 1.256 121 F HN 0.198 nan 8.300 nan 0.000 0.558 122 V N -1.032 119.108 119.914 0.376 0.000 3.096 122 V HA 0.595 4.715 4.120 -0.000 0.000 0.319 122 V C -0.425 175.704 176.094 0.060 0.000 1.103 122 V CA -1.205 61.189 62.300 0.156 0.000 1.016 122 V CB 1.356 33.222 31.823 0.072 0.000 1.090 122 V HN 0.446 nan 8.190 nan 0.000 0.449 123 V N 2.508 122.407 119.914 -0.024 0.000 2.529 123 V HA 0.517 4.637 4.120 -0.000 0.000 0.292 123 V C 1.486 177.526 176.094 -0.090 0.000 1.028 123 V CA 1.633 63.869 62.300 -0.106 0.000 1.074 123 V CB -0.160 31.604 31.823 -0.098 0.000 0.958 123 V HN 1.761 nan 8.190 nan 0.000 0.481 124 G N 3.846 112.563 108.800 -0.137 0.000 2.163 124 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.213 124 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.213 124 G C 0.047 174.924 174.900 -0.038 0.000 0.991 124 G CA 0.105 45.156 45.100 -0.083 0.000 0.653 124 G HN 0.751 nan 8.290 nan 0.000 0.518 125 Q N 0.769 120.540 119.800 -0.049 0.000 2.304 125 Q HA 0.708 5.048 4.340 -0.000 0.000 0.260 125 Q C 0.696 176.714 176.000 0.031 0.000 0.965 125 Q CA 0.109 55.939 55.803 0.044 0.000 0.898 125 Q CB 0.370 29.202 28.738 0.158 0.000 1.196 125 Q HN 0.412 nan 8.270 nan 0.000 0.402 126 M N 3.671 123.264 119.600 -0.011 0.000 2.367 126 M HA 0.473 4.952 4.480 -0.000 0.000 0.339 126 M C -0.912 175.246 176.300 -0.238 0.000 1.177 126 M CA -1.037 54.184 55.300 -0.131 0.000 1.068 126 M CB 1.479 33.938 32.600 -0.234 0.000 1.602 126 M HN 0.549 nan 8.290 nan 0.000 0.457 127 V N 0.637 120.331 119.914 -0.366 0.000 2.709 127 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 127 V C -1.668 174.055 176.094 -0.619 0.000 1.062 127 V CA -0.863 61.180 62.300 -0.429 0.000 0.901 127 V CB 1.388 32.970 31.823 -0.402 0.000 1.003 127 V HN 0.715 nan 8.190 nan 0.000 0.425 128 Y N 2.827 122.969 120.300 -0.263 0.000 2.360 128 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 128 Y C -0.420 175.348 175.900 -0.220 0.000 1.039 128 Y CA -0.593 57.396 58.100 -0.185 0.000 1.109 128 Y CB 1.787 40.201 38.460 -0.077 0.000 1.201 128 Y HN 0.662 nan 8.280 nan 0.000 0.458 129 Y N 1.534 121.953 120.300 0.199 0.000 2.334 129 Y HA 0.471 5.021 4.550 -0.000 0.000 0.328 129 Y C -0.120 175.862 175.900 0.137 0.000 1.130 129 Y CA -0.846 57.349 58.100 0.159 0.000 1.163 129 Y CB 1.293 39.814 38.460 0.101 0.000 1.207 129 Y HN 0.413 nan 8.280 nan 0.000 0.471 130 Q N 2.540 122.504 119.800 0.273 0.000 2.275 130 Q HA 0.377 4.716 4.340 -0.000 0.000 0.266 130 Q C -1.254 174.849 176.000 0.172 0.000 1.002 130 Q CA -0.869 55.041 55.803 0.179 0.000 0.761 130 Q CB 1.669 30.475 28.738 0.113 0.000 1.255 130 Q HN 0.890 nan 8.270 nan 0.000 0.446 131 C N 0.450 119.845 119.300 0.158 0.000 2.648 131 C HA 0.353 4.813 4.460 -0.000 0.000 0.419 131 C C 0.974 176.032 174.990 0.113 0.000 1.352 131 C CA -1.106 58.009 59.018 0.161 0.000 1.816 131 C CB -0.836 27.005 27.740 0.167 0.000 2.598 131 C HN 0.521 nan 8.230 nan 0.000 0.598 132 V N 5.063 125.049 119.914 0.120 0.000 2.529 132 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 132 V C 0.563 176.636 176.094 -0.034 0.000 1.028 132 V CA 0.905 63.239 62.300 0.057 0.000 1.074 132 V CB 0.171 32.042 31.823 0.081 0.000 0.958 132 V HN 1.012 nan 8.190 nan 0.000 0.481 133 Q N 3.327 123.079 119.800 -0.079 0.000 2.448 133 Q HA -0.153 4.187 4.340 -0.000 0.000 0.357 133 Q C 0.700 176.560 176.000 -0.233 0.000 1.443 133 Q CA 0.973 56.669 55.803 -0.177 0.000 0.996 133 Q CB -1.261 27.315 28.738 -0.269 0.000 1.180 133 Q HN 1.321 nan 8.270 nan 0.000 0.338 134 G N 1.969 110.702 108.800 -0.112 0.000 2.721 134 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.291 134 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.291 134 G C 0.273 175.149 174.900 -0.039 0.000 0.451 134 G CA 0.291 45.366 45.100 -0.041 0.000 1.150 134 G HN 0.561 nan 8.290 nan 0.000 0.217 135 Y N 2.284 122.559 120.300 -0.042 0.000 2.569 135 Y HA 0.273 4.823 4.550 -0.000 0.000 0.278 135 Y C 1.425 177.295 175.900 -0.049 0.000 1.130 135 Y CA 0.682 58.734 58.100 -0.079 0.000 1.280 135 Y CB 0.628 38.973 38.460 -0.192 0.000 1.379 135 Y HN 0.612 nan 8.280 nan 0.000 0.508 136 R N -0.003 120.596 120.500 0.164 0.000 2.605 136 R HA 0.636 4.976 4.340 -0.000 0.000 0.291 136 R C -1.095 175.259 176.300 0.090 0.000 1.226 136 R CA -0.300 55.854 56.100 0.091 0.000 0.981 136 R CB 0.359 30.681 30.300 0.037 0.000 1.215 136 R HN 0.119 nan 8.270 nan 0.000 0.428 137 A N 4.041 126.906 122.820 0.076 0.000 3.293 137 A HA 0.236 4.556 4.320 -0.000 0.000 0.282 137 A C 0.099 177.725 177.584 0.070 0.000 1.394 137 A CA -0.527 51.554 52.037 0.074 0.000 1.118 137 A CB -0.139 18.901 19.000 0.068 0.000 1.133 137 A HN 0.627 nan 8.150 nan 0.000 0.627 138 L N 0.581 121.847 121.223 0.072 0.000 2.490 138 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 138 L C 0.951 177.904 176.870 0.140 0.000 1.201 138 L CA 0.946 55.835 54.840 0.081 0.000 0.869 138 L CB -0.587 41.514 42.059 0.069 0.000 1.123 138 L HN 0.795 nan 8.230 nan 0.000 0.484 139 H N 1.554 120.630 119.070 0.011 0.000 2.604 139 H HA -0.226 4.330 4.556 -0.000 0.000 0.321 139 H C 0.239 175.575 175.328 0.013 0.000 1.132 139 H CA 0.764 56.817 56.048 0.009 0.000 1.129 139 H CB -0.441 29.323 29.762 0.003 0.000 1.526 139 H HN 0.726 nan 8.280 nan 0.000 0.415 140 R N 0.852 121.410 120.500 0.098 0.000 2.734 140 R HA 0.471 4.811 4.340 -0.000 0.000 0.266 140 R C 0.749 177.108 176.300 0.098 0.000 1.044 140 R CA 0.690 56.843 56.100 0.089 0.000 1.128 140 R CB 1.001 31.334 30.300 0.054 0.000 1.010 140 R HN 0.368 nan 8.270 nan 0.000 0.461 141 G N 1.365 110.221 108.800 0.092 0.000 2.578 141 G HA2 0.414 4.374 3.960 -0.000 0.000 0.302 141 G HA3 0.414 4.374 3.960 -0.000 0.000 0.302 141 G C -2.631 172.320 174.900 0.086 0.000 1.243 141 G CA -1.098 44.054 45.100 0.087 0.000 0.843 141 G HN 0.622 nan 8.290 nan 0.000 0.486 142 P HA 0.567 nan 4.420 nan 0.000 0.276 142 P C -0.606 176.769 177.300 0.125 0.000 1.235 142 P CA -0.034 63.129 63.100 0.106 0.000 0.772 142 P CB 1.525 33.280 31.700 0.091 0.000 0.871 143 A N 3.230 126.158 122.820 0.180 0.000 2.690 143 A HA 0.510 4.830 4.320 -0.000 0.000 0.342 143 A C 0.078 177.830 177.584 0.280 0.000 1.410 143 A CA -0.333 51.850 52.037 0.244 0.000 0.958 143 A CB -0.343 18.820 19.000 0.272 0.000 1.153 143 A HN 0.653 nan 8.150 nan 0.000 0.497 144 E N -0.133 120.179 120.200 0.187 0.000 2.430 144 E HA 0.769 5.119 4.350 -0.000 0.000 0.279 144 E C -0.944 175.702 176.600 0.076 0.000 1.003 144 E CA -0.908 55.474 56.400 -0.030 0.000 0.801 144 E CB 1.573 31.152 29.700 -0.202 0.000 1.313 144 E HN 0.244 nan 8.360 nan 0.000 0.459 145 S N 0.526 116.212 115.700 -0.024 0.000 2.543 145 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 145 S C -1.663 173.041 174.600 0.173 0.000 1.148 145 S CA -0.659 57.613 58.200 0.119 0.000 0.914 145 S CB 1.576 64.906 63.200 0.217 0.000 1.096 145 S HN 0.475 nan 8.310 nan 0.000 0.471 146 V N 3.315 123.318 119.914 0.150 0.000 2.513 146 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 146 V C 0.506 176.473 176.094 -0.212 0.000 1.035 146 V CA -0.973 61.335 62.300 0.014 0.000 0.889 146 V CB 1.315 33.103 31.823 -0.058 0.000 0.988 146 V HN 1.016 nan 8.190 nan 0.000 0.440 147 c N 6.519 124.694 118.600 -0.708 0.000 2.566 147 c HA 0.474 5.044 4.570 -0.000 0.000 0.393 147 c C 0.210 173.990 174.090 -0.516 0.000 1.309 147 c CA -0.367 55.285 56.329 -1.127 0.000 1.801 147 c CB -1.388 40.209 42.510 -1.522 0.000 2.493 147 c HN 0.937 nan 8.230 nan 0.000 0.575 148 K N 4.782 124.941 120.400 -0.402 0.000 2.375 148 K HA 0.428 4.748 4.320 -0.000 0.000 0.249 148 K C -0.855 175.624 176.600 -0.201 0.000 0.942 148 K CA -0.867 55.277 56.287 -0.239 0.000 0.806 148 K CB 1.854 34.249 32.500 -0.176 0.000 1.227 148 K HN 0.572 nan 8.250 nan 0.000 0.430 149 M N 2.459 121.965 119.600 -0.157 0.000 2.497 149 M HA 0.071 4.551 4.480 -0.000 0.000 0.336 149 M C -0.534 175.671 176.300 -0.159 0.000 1.378 149 M CA 0.342 55.563 55.300 -0.131 0.000 1.375 149 M CB 0.087 32.628 32.600 -0.100 0.000 1.337 149 M HN 0.434 nan 8.290 nan 0.000 0.461 150 T N 4.427 118.876 114.554 -0.175 0.000 2.874 150 T HA 0.343 4.693 4.350 -0.000 0.000 0.321 150 T C -0.234 174.320 174.700 -0.244 0.000 1.075 150 T CA -0.198 61.718 62.100 -0.307 0.000 0.966 150 T CB -0.288 68.425 68.868 -0.258 0.000 1.001 150 T HN 0.751 nan 8.240 nan 0.000 0.476 151 H N 2.890 121.946 119.070 -0.023 0.000 2.826 151 H HA -0.224 4.332 4.556 -0.000 0.000 0.306 151 H C 1.421 176.740 175.328 -0.014 0.000 1.235 151 H CA 1.327 57.366 56.048 -0.016 0.000 1.150 151 H CB -1.699 28.055 29.762 -0.012 0.000 1.409 151 H HN 1.284 nan 8.280 nan 0.000 0.420 152 G N -0.672 108.152 108.800 0.040 0.000 2.320 152 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.242 152 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.242 152 G C 0.437 175.345 174.900 0.014 0.000 1.033 152 G CA 0.802 45.917 45.100 0.025 0.000 0.620 152 G HN 0.641 nan 8.290 nan 0.000 0.517 153 K N 2.329 122.743 120.400 0.022 0.000 2.234 153 K HA 0.565 4.885 4.320 -0.000 0.000 0.282 153 K C 0.671 177.254 176.600 -0.029 0.000 1.039 153 K CA 0.386 56.680 56.287 0.012 0.000 0.928 153 K CB 0.683 33.203 32.500 0.034 0.000 1.039 153 K HN 0.370 nan 8.250 nan 0.000 0.470 154 T N 2.239 116.771 114.554 -0.036 0.000 2.771 154 T HA 0.462 4.812 4.350 -0.000 0.000 0.291 154 T C -0.118 174.511 174.700 -0.118 0.000 0.954 154 T CA -0.809 61.230 62.100 -0.101 0.000 1.045 154 T CB 0.871 69.686 68.868 -0.088 0.000 0.917 154 T HN 0.630 nan 8.240 nan 0.000 0.484 155 R N 1.824 122.198 120.500 -0.211 0.000 2.734 155 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 155 R C -1.527 174.591 176.300 -0.303 0.000 1.021 155 R CA -0.998 55.008 56.100 -0.157 0.000 0.893 155 R CB 1.653 31.942 30.300 -0.019 0.000 1.244 155 R HN 0.694 nan 8.270 nan 0.000 0.464 156 W N -0.348 120.932 121.300 -0.033 0.000 2.485 156 W HA 0.384 5.044 4.660 -0.000 0.000 0.364 156 W C 1.015 177.507 176.519 -0.045 0.000 1.171 156 W CA -0.299 57.014 57.345 -0.053 0.000 1.304 156 W CB 1.299 30.715 29.460 -0.073 0.000 1.335 156 W HN 0.532 nan 8.180 nan 0.000 0.643 157 T N -0.798 113.882 114.554 0.209 0.000 3.034 157 T HA 0.086 4.436 4.350 -0.000 0.000 0.248 157 T C 0.228 174.973 174.700 0.075 0.000 1.040 157 T CA 0.151 62.307 62.100 0.093 0.000 1.107 157 T CB 0.190 69.090 68.868 0.054 0.000 0.932 157 T HN 0.510 nan 8.240 nan 0.000 0.474 158 Q N 0.000 119.861 119.800 0.101 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 158 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481