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 2vuz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcPDGWTQFL DLcYIYQSAK ASWASAQSSc QALGGILAEP DTACENEVLI DATA SEQUENCE HMCKENGDAG SFGPWLGGQK VGGAWQWSSS GAAFDYLRWG XNEPNNSGGN DATA SEQUENCE EDcLHYNWLS WNDLRcHYQA SYLcQRAAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 1 G C 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 c N 1.402 119.955 118.600 -0.078 0.000 2.802 2 c HA 0.832 5.379 4.570 -0.038 0.000 0.307 2 c C -1.941 172.068 174.090 -0.135 0.000 1.222 2 c CA -0.899 55.360 56.329 -0.117 0.000 1.580 2 c CB 1.931 44.440 42.510 -0.001 0.000 2.119 2 c HN 0.729 nan 8.230 nan 0.000 0.479 3 P HA 0.221 nan 4.420 nan 0.000 0.273 3 P C -1.002 176.316 177.300 0.030 0.000 1.250 3 P CA -0.153 62.790 63.100 -0.262 0.000 0.793 3 P CB 0.400 31.720 31.700 -0.633 0.000 1.011 4 D N -0.254 120.206 120.400 0.100 0.000 2.390 4 D HA 0.364 4.982 4.640 -0.038 0.000 0.249 4 D C 1.450 177.927 176.300 0.294 0.000 1.144 4 D CA 1.439 55.537 54.000 0.165 0.000 0.880 4 D CB 0.040 40.900 40.800 0.100 0.000 1.182 4 D HN 0.643 nan 8.370 nan 0.000 0.451 5 G N 1.447 110.391 108.800 0.240 0.000 2.199 5 G HA2 -0.258 3.679 3.960 -0.038 0.000 0.254 5 G HA3 -0.258 3.679 3.960 -0.038 0.000 0.254 5 G C -0.110 174.912 174.900 0.203 0.000 0.982 5 G CA -0.293 44.923 45.100 0.194 0.000 0.632 5 G HN 0.390 nan 8.290 nan 0.000 0.529 6 W N 0.958 122.293 121.300 0.058 0.000 2.283 6 W HA 0.679 5.312 4.660 -0.046 0.000 0.341 6 W C 0.564 177.134 176.519 0.084 0.000 1.206 6 W CA -0.114 57.278 57.345 0.077 0.000 1.294 6 W CB 0.832 30.326 29.460 0.057 0.000 1.154 6 W HN 0.012 nan 8.180 nan 0.000 0.613 7 T N 2.394 117.146 114.554 0.330 0.000 2.767 7 T HA 0.252 4.579 4.350 -0.038 0.000 0.284 7 T C -0.568 174.289 174.700 0.260 0.000 0.973 7 T CA -0.629 61.630 62.100 0.266 0.000 0.996 7 T CB 1.021 70.045 68.868 0.259 0.000 0.927 7 T HN 0.281 nan 8.240 nan 0.000 0.456 8 Q N 2.438 122.350 119.800 0.187 0.000 2.243 8 Q HA 0.606 4.923 4.340 -0.038 0.000 0.252 8 Q C -1.544 174.584 176.000 0.213 0.000 0.909 8 Q CA -0.635 55.243 55.803 0.124 0.000 0.922 8 Q CB 0.680 29.458 28.738 0.066 0.000 1.215 8 Q HN 0.597 nan 8.270 nan 0.000 0.427 9 F N 5.286 125.209 119.950 -0.045 0.000 2.588 9 F HA 0.313 4.820 4.527 -0.034 0.000 0.318 9 F C -0.321 175.451 175.800 -0.047 0.000 1.155 9 F CA -0.611 57.386 58.000 -0.005 0.000 0.967 9 F CB 0.578 39.648 39.000 0.117 0.000 1.236 9 F HN 0.752 nan 8.300 nan 0.000 0.455 10 L N 2.597 123.251 121.223 -0.948 0.000 5.005 10 L HA -0.426 3.891 4.340 -0.038 0.000 0.053 10 L C 0.597 177.278 176.870 -0.314 0.000 2.947 10 L CA 1.724 56.187 54.840 -0.628 0.000 1.617 10 L CB -0.823 40.783 42.059 -0.755 0.000 2.837 10 L HN 0.598 nan 8.230 nan 0.000 0.872 11 D N 0.809 121.061 120.400 -0.245 0.000 2.325 11 D HA 0.377 4.994 4.640 -0.038 0.000 0.225 11 D C 0.172 176.382 176.300 -0.149 0.000 1.096 11 D CA 0.463 54.367 54.000 -0.159 0.000 0.844 11 D CB 0.204 40.930 40.800 -0.124 0.000 0.925 11 D HN 0.140 nan 8.370 nan 0.000 0.513 12 L N 0.085 121.198 121.223 -0.184 0.000 2.341 12 L HA 0.471 4.788 4.340 -0.038 0.000 0.267 12 L C -0.594 176.097 176.870 -0.298 0.000 1.009 12 L CA -0.757 53.932 54.840 -0.252 0.000 0.819 12 L CB 2.721 44.579 42.059 -0.335 0.000 1.323 12 L HN -0.114 nan 8.230 nan 0.000 0.425 13 c N 0.870 119.322 118.600 -0.248 0.000 2.455 13 c HA 0.717 5.265 4.570 -0.038 0.000 0.320 13 c C -0.782 173.429 174.090 0.201 0.000 1.226 13 c CA -0.956 55.371 56.329 -0.003 0.000 1.569 13 c CB 0.858 43.397 42.510 0.048 0.000 2.200 13 c HN 0.467 nan 8.230 nan 0.000 0.491 14 Y N 1.526 122.117 120.300 0.485 0.000 2.570 14 Y HA 0.841 5.353 4.550 -0.064 0.000 0.345 14 Y C -0.095 175.756 175.900 -0.082 0.000 1.014 14 Y CA -1.308 56.950 58.100 0.263 0.000 1.063 14 Y CB 1.308 39.857 38.460 0.148 0.000 1.272 14 Y HN 0.627 nan 8.280 nan 0.000 0.477 15 I N 1.092 121.505 120.570 -0.262 0.000 2.752 15 I HA 0.344 4.492 4.170 -0.038 0.000 0.295 15 I C -1.961 173.984 176.117 -0.288 0.000 1.219 15 I CA -0.950 60.016 61.300 -0.557 0.000 1.030 15 I CB 2.063 39.124 38.000 -1.565 0.000 1.259 15 I HN 0.676 nan 8.210 nan 0.000 0.423 16 Y N 6.540 126.659 120.300 -0.302 0.000 2.326 16 Y HA 0.525 5.051 4.550 -0.041 0.000 0.337 16 Y C -0.903 174.792 175.900 -0.342 0.000 1.023 16 Y CA -0.127 57.819 58.100 -0.257 0.000 1.143 16 Y CB 0.954 39.308 38.460 -0.177 0.000 1.183 16 Y HN 0.415 nan 8.280 nan 0.000 0.485 17 Q N 4.653 123.819 119.800 -1.057 0.000 2.327 17 Q HA 0.196 4.513 4.340 -0.038 0.000 0.270 17 Q C -0.816 174.547 176.000 -1.061 0.000 1.022 17 Q CA -0.587 54.648 55.803 -0.947 0.000 0.773 17 Q CB 2.096 30.173 28.738 -1.102 0.000 1.251 17 Q HN 0.758 nan 8.270 nan 0.000 0.457 18 S N 1.631 117.037 115.700 -0.490 0.000 2.510 18 S HA 0.628 5.075 4.470 -0.038 0.000 0.279 18 S C -0.607 173.895 174.600 -0.164 0.000 1.284 18 S CA 0.186 58.259 58.200 -0.211 0.000 1.059 18 S CB 0.105 63.332 63.200 0.045 0.000 0.901 18 S HN 0.669 nan 8.310 nan 0.000 0.491 19 A N 4.816 127.587 122.820 -0.083 0.000 2.564 19 A HA 0.724 5.021 4.320 -0.038 0.000 0.291 19 A C -1.528 176.108 177.584 0.087 0.000 1.102 19 A CA -0.806 51.256 52.037 0.043 0.000 0.660 19 A CB 1.134 20.251 19.000 0.194 0.000 1.283 19 A HN 0.562 nan 8.150 nan 0.000 0.430 20 K N 0.572 121.040 120.400 0.113 0.000 2.687 20 K HA 0.638 4.935 4.320 -0.038 0.000 0.197 20 K C -0.912 175.779 176.600 0.151 0.000 1.049 20 K CA 0.104 56.456 56.287 0.108 0.000 1.030 20 K CB 1.187 33.717 32.500 0.049 0.000 1.261 20 K HN 1.064 nan 8.250 nan 0.000 0.565 21 A N 1.114 124.083 122.820 0.248 0.000 2.386 21 A HA 0.594 4.891 4.320 -0.038 0.000 0.311 21 A C 0.226 178.045 177.584 0.391 0.000 1.068 21 A CA -0.578 51.606 52.037 0.246 0.000 0.743 21 A CB 0.972 20.095 19.000 0.206 0.000 1.258 21 A HN 0.517 nan 8.150 nan 0.000 0.429 22 S N 0.798 116.653 115.700 0.260 0.000 2.596 22 S HA 0.091 4.538 4.470 -0.038 0.000 0.260 22 S C 0.826 175.374 174.600 -0.087 0.000 1.336 22 S CA 0.399 58.740 58.200 0.235 0.000 0.993 22 S CB 0.095 63.340 63.200 0.074 0.000 0.923 22 S HN 1.030 nan 8.310 nan 0.000 0.567 23 W N 1.376 122.176 121.300 -0.834 0.000 2.335 23 W HA -0.108 4.528 4.660 -0.041 0.000 0.311 23 W C 2.456 178.619 176.519 -0.593 0.000 1.213 23 W CA 2.142 58.744 57.345 -1.238 0.000 1.274 23 W CB -0.762 27.852 29.460 -1.409 0.000 1.148 23 W HN 0.864 nan 8.180 nan 0.000 0.498 24 A N -0.695 122.054 122.820 -0.119 0.000 1.902 24 A HA -0.232 4.066 4.320 -0.038 0.000 0.217 24 A C 2.039 179.488 177.584 -0.224 0.000 1.181 24 A CA 2.203 54.172 52.037 -0.114 0.000 0.623 24 A CB -1.522 17.464 19.000 -0.023 0.000 0.818 24 A HN 0.309 nan 8.150 nan 0.000 0.443 25 S N -0.365 115.229 115.700 -0.176 0.000 2.368 25 S HA -0.043 4.404 4.470 -0.038 0.000 0.225 25 S C 2.161 176.567 174.600 -0.322 0.000 1.030 25 S CA 1.604 59.705 58.200 -0.164 0.000 0.999 25 S CB -0.480 62.682 63.200 -0.064 0.000 0.844 25 S HN 0.813 nan 8.310 nan 0.000 0.459 26 A N 1.243 123.791 122.820 -0.454 0.000 1.902 26 A HA -0.090 4.207 4.320 -0.038 0.000 0.217 26 A C 2.253 179.406 177.584 -0.718 0.000 1.181 26 A CA 1.430 52.968 52.037 -0.832 0.000 0.623 26 A CB -0.759 17.865 19.000 -0.627 0.000 0.818 26 A HN 0.582 nan 8.150 nan 0.000 0.443 27 Q N 0.056 119.469 119.800 -0.645 0.000 2.061 27 Q HA -0.151 4.166 4.340 -0.038 0.000 0.204 27 Q C 2.489 178.295 176.000 -0.323 0.000 0.984 27 Q CA 1.881 57.362 55.803 -0.535 0.000 0.846 27 Q CB -0.609 27.736 28.738 -0.655 0.000 0.902 27 Q HN 0.639 nan 8.270 nan 0.000 0.421 28 S N 0.751 116.286 115.700 -0.275 0.000 2.356 28 S HA -0.115 4.332 4.470 -0.038 0.000 0.223 28 S C 2.209 176.724 174.600 -0.141 0.000 1.032 28 S CA 1.273 59.374 58.200 -0.165 0.000 1.005 28 S CB -0.146 62.980 63.200 -0.125 0.000 0.867 28 S HN 0.329 nan 8.310 nan 0.000 0.449 29 S N 0.857 116.433 115.700 -0.206 0.000 2.353 29 S HA -0.172 4.275 4.470 -0.038 0.000 0.222 29 S C 2.159 176.736 174.600 -0.037 0.000 1.035 29 S CA 1.430 59.553 58.200 -0.128 0.000 1.025 29 S CB -0.703 62.367 63.200 -0.217 0.000 0.902 29 S HN 0.633 nan 8.310 nan 0.000 0.440 30 c N 1.506 120.048 118.600 -0.097 0.000 2.411 30 c HA -0.102 4.445 4.570 -0.038 0.000 0.279 30 c C 2.782 176.909 174.090 0.061 0.000 1.288 30 c CA 0.570 56.930 56.329 0.052 0.000 1.764 30 c CB -1.436 41.085 42.510 0.018 0.000 1.974 30 c HN 0.614 nan 8.230 nan 0.000 0.498 31 Q N 0.518 120.310 119.800 -0.012 0.000 2.172 31 Q HA -0.052 4.265 4.340 -0.038 0.000 0.200 31 Q C 2.460 178.473 176.000 0.021 0.000 0.964 31 Q CA 1.480 57.282 55.803 -0.002 0.000 0.855 31 Q CB -0.271 28.445 28.738 -0.037 0.000 0.918 31 Q HN 0.742 nan 8.270 nan 0.000 0.444 32 A N 0.543 123.378 122.820 0.025 0.000 2.067 32 A HA -0.084 4.213 4.320 -0.038 0.000 0.219 32 A C 1.683 179.312 177.584 0.076 0.000 1.158 32 A CA 0.863 52.924 52.037 0.041 0.000 0.661 32 A CB -0.264 18.759 19.000 0.038 0.000 0.801 32 A HN 0.292 nan 8.150 nan 0.000 0.452 33 L N -0.994 120.305 121.223 0.127 0.000 2.629 33 L HA 0.243 4.561 4.340 -0.038 0.000 0.230 33 L C 1.463 178.405 176.870 0.120 0.000 1.151 33 L CA 0.403 55.360 54.840 0.195 0.000 0.924 33 L CB -0.208 42.092 42.059 0.401 0.000 1.137 33 L HN 0.525 nan 8.230 nan 0.000 0.457 34 G N 0.027 108.864 108.800 0.062 0.000 2.147 34 G HA2 -0.201 3.736 3.960 -0.038 0.000 0.244 34 G HA3 -0.201 3.736 3.960 -0.038 0.000 0.244 34 G C 0.330 175.245 174.900 0.024 0.000 1.005 34 G CA 0.062 45.169 45.100 0.012 0.000 0.713 34 G HN 0.566 nan 8.290 nan 0.000 0.515 35 G N -0.854 108.000 108.800 0.089 0.000 3.166 35 G HA2 0.954 4.891 3.960 -0.038 0.000 0.267 35 G HA3 0.954 4.891 3.960 -0.038 0.000 0.267 35 G C -0.413 174.537 174.900 0.083 0.000 1.256 35 G CA -0.312 44.856 45.100 0.114 0.000 0.859 35 G HN 1.366 nan 8.290 nan 0.000 0.590 36 I N -2.570 118.058 120.570 0.097 0.000 3.191 36 I HA 0.606 4.753 4.170 -0.038 0.000 0.313 36 I C -0.630 175.512 176.117 0.042 0.000 1.193 36 I CA -1.269 60.050 61.300 0.031 0.000 0.968 36 I CB 1.945 39.964 38.000 0.031 0.000 1.262 36 I HN 0.387 nan 8.210 nan 0.000 0.456 37 L N 2.710 123.900 121.223 -0.055 0.000 2.514 37 L HA 0.260 4.577 4.340 -0.038 0.000 0.280 37 L C 0.913 177.832 176.870 0.082 0.000 1.223 37 L CA -0.011 54.818 54.840 -0.019 0.000 0.864 37 L CB 0.701 42.657 42.059 -0.172 0.000 1.118 37 L HN 0.871 nan 8.230 nan 0.000 0.494 38 A N 3.839 126.732 122.820 0.122 0.000 2.462 38 A HA 0.198 4.495 4.320 -0.038 0.000 0.243 38 A C 0.052 177.651 177.584 0.024 0.000 1.076 38 A CA -0.156 51.957 52.037 0.127 0.000 0.773 38 A CB 0.057 19.116 19.000 0.098 0.000 1.010 38 A HN 0.789 nan 8.150 nan 0.000 0.493 39 E N 2.819 122.949 120.200 -0.117 0.000 2.916 39 E HA 0.211 4.538 4.350 -0.038 0.000 0.217 39 E C -2.565 173.547 176.600 -0.814 0.000 1.100 39 E CA -1.640 54.382 56.400 -0.630 0.000 0.891 39 E CB 1.186 30.564 29.700 -0.537 0.000 1.311 39 E HN 0.475 nan 8.360 nan 0.000 0.421 40 P HA 0.047 nan 4.420 nan 0.000 0.256 40 P C -0.451 176.832 177.300 -0.029 0.000 1.689 40 P CA -0.202 62.809 63.100 -0.149 0.000 1.124 40 P CB 0.403 32.166 31.700 0.106 0.000 1.766 41 D N 1.235 121.518 120.400 -0.196 0.000 2.328 41 D HA 0.002 4.619 4.640 -0.038 0.000 0.221 41 D C 0.329 176.732 176.300 0.171 0.000 1.072 41 D CA 0.051 54.113 54.000 0.103 0.000 0.850 41 D CB -0.126 40.614 40.800 -0.099 0.000 0.922 41 D HN 0.258 nan 8.370 nan 0.000 0.516 42 T N -5.030 109.531 114.554 0.013 0.000 2.916 42 T HA 0.663 4.990 4.350 -0.038 0.000 0.292 42 T C 1.142 175.556 174.700 -0.478 0.000 1.055 42 T CA -0.357 61.579 62.100 -0.272 0.000 1.009 42 T CB 1.912 70.723 68.868 -0.096 0.000 1.118 42 T HN -0.107 nan 8.240 nan 0.000 0.497 43 A N 0.116 122.443 122.820 -0.823 0.000 1.972 43 A HA 0.031 4.328 4.320 -0.038 0.000 0.219 43 A C 2.353 179.809 177.584 -0.214 0.000 1.169 43 A CA 1.492 53.193 52.037 -0.561 0.000 0.635 43 A CB -1.375 17.376 19.000 -0.415 0.000 0.810 43 A HN 0.952 nan 8.150 nan 0.000 0.446 44 C N -0.971 118.225 119.300 -0.174 0.000 2.475 44 C HA 0.001 4.438 4.460 -0.038 0.000 0.279 44 C C 2.565 177.311 174.990 -0.406 0.000 1.322 44 C CA 0.811 59.710 59.018 -0.198 0.000 1.734 44 C CB -1.135 26.599 27.740 -0.010 0.000 2.005 44 C HN 0.682 nan 8.230 nan 0.000 0.495 45 E N 1.161 121.236 120.200 -0.209 0.000 2.085 45 E HA -0.196 4.131 4.350 -0.038 0.000 0.194 45 E C 1.874 178.393 176.600 -0.135 0.000 0.994 45 E CA 1.079 57.400 56.400 -0.132 0.000 0.801 45 E CB -0.228 29.555 29.700 0.137 0.000 0.743 45 E HN 0.621 nan 8.360 nan 0.000 0.453 46 N N 0.797 119.487 118.700 -0.016 0.000 2.084 46 N HA -0.176 4.541 4.740 -0.038 0.000 0.190 46 N C 1.697 177.173 175.510 -0.056 0.000 1.030 46 N CA 0.996 54.101 53.050 0.091 0.000 0.849 46 N CB -0.108 38.506 38.487 0.212 0.000 1.012 46 N HN 0.282 nan 8.380 nan 0.000 0.423 47 E N 0.569 120.692 120.200 -0.127 0.000 2.097 47 E HA -0.153 4.174 4.350 -0.038 0.000 0.196 47 E C 2.076 178.572 176.600 -0.173 0.000 1.000 47 E CA 1.012 57.321 56.400 -0.151 0.000 0.804 47 E CB 0.002 29.601 29.700 -0.167 0.000 0.740 47 E HN 0.114 nan 8.360 nan 0.000 0.454 48 V N 1.454 121.210 119.914 -0.263 0.000 2.270 48 V HA -0.253 3.844 4.120 -0.038 0.000 0.245 48 V C 2.356 178.360 176.094 -0.150 0.000 1.043 48 V CA 1.503 63.669 62.300 -0.222 0.000 1.014 48 V CB -0.438 31.207 31.823 -0.296 0.000 0.645 48 V HN 0.256 nan 8.190 nan 0.000 0.447 49 L N -0.683 120.400 121.223 -0.233 0.000 2.083 49 L HA -0.191 4.126 4.340 -0.038 0.000 0.209 49 L C 2.370 179.117 176.870 -0.205 0.000 1.083 49 L CA 1.602 56.327 54.840 -0.192 0.000 0.752 49 L CB -0.621 41.390 42.059 -0.080 0.000 0.899 49 L HN 0.268 nan 8.230 nan 0.000 0.433 50 I N -0.624 119.775 120.570 -0.286 0.000 2.163 50 I HA -0.360 3.787 4.170 -0.038 0.000 0.243 50 I C 2.645 178.643 176.117 -0.198 0.000 1.085 50 I CA 1.584 62.669 61.300 -0.358 0.000 1.347 50 I CB -0.435 37.376 38.000 -0.314 0.000 1.044 50 I HN 0.300 nan 8.210 nan 0.000 0.408 51 H N 0.956 119.905 119.070 -0.201 0.000 2.319 51 H HA -0.215 4.327 4.556 -0.023 0.000 0.297 51 H C 2.313 177.545 175.328 -0.159 0.000 1.097 51 H CA 2.125 58.081 56.048 -0.154 0.000 1.285 51 H CB -0.031 29.660 29.762 -0.118 0.000 1.368 51 H HN 0.168 nan 8.280 nan 0.000 0.495 52 M N -0.934 118.634 119.600 -0.054 0.000 2.117 52 M HA -0.211 4.246 4.480 -0.038 0.000 0.262 52 M C 2.598 178.717 176.300 -0.301 0.000 1.065 52 M CA 1.392 56.609 55.300 -0.137 0.000 1.114 52 M CB -0.300 32.273 32.600 -0.044 0.000 1.361 52 M HN 0.418 nan 8.290 nan 0.000 0.408 53 C N 0.715 119.850 119.300 -0.275 0.000 2.413 53 C HA -0.153 4.284 4.460 -0.038 0.000 0.276 53 C C 2.657 177.434 174.990 -0.354 0.000 1.236 53 C CA 1.015 59.834 59.018 -0.332 0.000 1.735 53 C CB -0.914 26.663 27.740 -0.271 0.000 2.031 53 C HN 0.507 nan 8.230 nan 0.000 0.474 54 K N 0.611 120.824 120.400 -0.311 0.000 2.026 54 K HA -0.177 4.120 4.320 -0.038 0.000 0.208 54 K C 1.907 178.320 176.600 -0.311 0.000 1.048 54 K CA 1.496 57.614 56.287 -0.283 0.000 0.929 54 K CB -0.289 32.050 32.500 -0.268 0.000 0.713 54 K HN 0.592 nan 8.250 nan 0.000 0.439 55 E N 0.578 120.551 120.200 -0.378 0.000 2.160 55 E HA -0.137 4.190 4.350 -0.038 0.000 0.195 55 E C 1.208 177.626 176.600 -0.303 0.000 0.991 55 E CA 0.807 57.010 56.400 -0.328 0.000 0.810 55 E CB 0.007 29.519 29.700 -0.314 0.000 0.742 55 E HN 0.292 nan 8.360 nan 0.000 0.466 56 N N -0.341 118.104 118.700 -0.425 0.000 2.268 56 N HA 0.028 4.745 4.740 -0.038 0.000 0.204 56 N C 0.404 175.692 175.510 -0.370 0.000 1.124 56 N CA 0.651 53.401 53.050 -0.499 0.000 0.838 56 N CB 1.353 39.181 38.487 -1.099 0.000 0.994 56 N HN 0.171 nan 8.380 nan 0.000 0.489 57 G N 1.920 110.553 108.800 -0.279 0.000 2.273 57 G HA2 -0.235 3.702 3.960 -0.038 0.000 0.280 57 G HA3 -0.235 3.702 3.960 -0.038 0.000 0.280 57 G C -0.200 174.594 174.900 -0.177 0.000 1.047 57 G CA 0.294 45.281 45.100 -0.189 0.000 0.869 57 G HN 0.325 nan 8.290 nan 0.000 0.502 58 D N -0.516 119.748 120.400 -0.226 0.000 2.963 58 D HA 0.579 5.196 4.640 -0.038 0.000 0.361 58 D C 1.226 177.403 176.300 -0.205 0.000 1.317 58 D CA 0.360 54.259 54.000 -0.167 0.000 0.832 58 D CB -0.060 40.695 40.800 -0.074 0.000 1.135 58 D HN 0.455 nan 8.370 nan 0.000 0.476 59 A N -0.283 122.395 122.820 -0.236 0.000 2.387 59 A HA 0.605 4.902 4.320 -0.038 0.000 0.234 59 A C 1.143 178.496 177.584 -0.385 0.000 1.253 59 A CA 0.279 52.174 52.037 -0.237 0.000 0.894 59 A CB 0.497 19.409 19.000 -0.148 0.000 0.963 59 A HN 0.337 nan 8.150 nan 0.000 0.508 60 G N -0.879 107.516 108.800 -0.675 0.000 3.175 60 G HA2 0.447 4.384 3.960 -0.038 0.000 0.153 60 G HA3 0.447 4.384 3.960 -0.038 0.000 0.153 60 G C -0.169 173.716 174.900 -1.693 0.000 1.216 60 G CA -0.135 43.969 45.100 -1.660 0.000 0.943 60 G HN 0.161 nan 8.290 nan 0.000 0.611 61 S N -0.198 114.575 115.700 -1.545 0.000 2.572 61 S HA 0.334 4.781 4.470 -0.038 0.000 0.279 61 S C -0.478 173.841 174.600 -0.468 0.000 1.341 61 S CA 0.100 57.744 58.200 -0.927 0.000 1.043 61 S CB -0.083 62.849 63.200 -0.447 0.000 0.887 61 S HN 0.630 nan 8.310 nan 0.000 0.516 62 F N -0.746 119.118 119.950 -0.144 0.000 3.071 62 F HA -0.166 4.338 4.527 -0.037 0.000 0.295 62 F C 1.230 176.991 175.800 -0.065 0.000 0.919 62 F CA 0.426 58.361 58.000 -0.109 0.000 1.050 62 F CB -2.368 36.542 39.000 -0.148 0.000 1.040 62 F HN 0.708 nan 8.300 nan 0.000 0.692 63 G N 0.395 109.204 108.800 0.014 0.000 2.683 63 G HA2 0.465 4.402 3.960 -0.038 0.000 0.260 63 G HA3 0.465 4.402 3.960 -0.038 0.000 0.260 63 G C -2.216 172.758 174.900 0.124 0.000 1.238 63 G CA -0.932 44.188 45.100 0.033 0.000 0.934 63 G HN 0.167 nan 8.290 nan 0.000 0.534 64 P HA 0.063 nan 4.420 nan 0.000 0.274 64 P C -0.454 176.953 177.300 0.178 0.000 1.231 64 P CA -0.487 62.696 63.100 0.138 0.000 0.790 64 P CB 0.672 32.497 31.700 0.208 0.000 0.951 65 W N 1.817 123.273 121.300 0.261 0.000 2.293 65 W HA 0.133 4.768 4.660 -0.041 0.000 0.342 65 W C 0.445 177.049 176.519 0.143 0.000 1.274 65 W CA -0.298 57.195 57.345 0.246 0.000 1.290 65 W CB -0.094 29.491 29.460 0.207 0.000 1.176 65 W HN 0.163 nan 8.180 nan 0.000 0.570 66 L N 1.836 123.343 121.223 0.473 0.000 2.279 66 L HA 0.584 4.901 4.340 -0.038 0.000 0.262 66 L C 1.143 178.266 176.870 0.422 0.000 1.019 66 L CA -0.962 54.034 54.840 0.260 0.000 0.823 66 L CB 1.490 43.547 42.059 -0.004 0.000 1.358 66 L HN 0.614 nan 8.230 nan 0.000 0.432 67 G N -0.234 108.805 108.800 0.399 0.000 3.383 67 G HA2 0.286 4.223 3.960 -0.038 0.000 0.251 67 G HA3 0.286 4.223 3.960 -0.038 0.000 0.251 67 G C 0.372 175.712 174.900 0.734 0.000 1.203 67 G CA 0.108 45.507 45.100 0.498 0.000 0.852 67 G HN 0.675 nan 8.290 nan 0.000 0.531 68 G N -0.107 109.051 108.800 0.596 0.000 2.444 68 G HA2 0.547 4.484 3.960 -0.038 0.000 0.268 68 G HA3 0.547 4.484 3.960 -0.038 0.000 0.268 68 G C -0.337 174.745 174.900 0.303 0.000 1.203 68 G CA -0.465 44.830 45.100 0.326 0.000 0.835 68 G HN 0.551 nan 8.290 nan 0.000 0.543 69 Q N -0.148 119.717 119.800 0.108 0.000 2.418 69 Q HA 0.508 4.825 4.340 -0.038 0.000 0.282 69 Q C -1.238 174.444 176.000 -0.529 0.000 1.044 69 Q CA -1.145 54.509 55.803 -0.248 0.000 0.813 69 Q CB 2.295 30.782 28.738 -0.418 0.000 1.428 69 Q HN 0.389 nan 8.270 nan 0.000 0.402 70 K N 2.121 121.941 120.400 -0.966 0.000 2.281 70 K HA 0.379 4.676 4.320 -0.038 0.000 0.272 70 K C -1.438 174.741 176.600 -0.702 0.000 1.048 70 K CA -0.505 55.010 56.287 -1.287 0.000 0.898 70 K CB 1.339 32.728 32.500 -1.851 0.000 1.128 70 K HN 0.586 nan 8.250 nan 0.000 0.460 71 V N 4.995 124.597 119.914 -0.520 0.000 2.318 71 V HA 0.304 4.402 4.120 -0.038 0.000 0.271 71 V C 1.012 176.931 176.094 -0.293 0.000 1.030 71 V CA 0.527 62.628 62.300 -0.331 0.000 0.844 71 V CB 0.270 31.954 31.823 -0.231 0.000 1.015 71 V HN 1.181 nan 8.190 nan 0.000 0.460 72 G N 5.561 114.206 108.800 -0.258 0.000 2.595 72 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.297 72 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.297 72 G C 0.969 175.717 174.900 -0.253 0.000 1.181 72 G CA 0.423 45.400 45.100 -0.206 0.000 0.963 72 G HN 1.355 nan 8.290 nan 0.000 0.541 73 G N 0.708 109.374 108.800 -0.223 0.000 3.159 73 G HA2 0.659 4.596 3.960 -0.038 0.000 0.232 73 G HA3 0.659 4.596 3.960 -0.038 0.000 0.232 73 G C 0.397 175.132 174.900 -0.275 0.000 1.116 73 G CA 1.353 46.318 45.100 -0.225 0.000 0.767 73 G HN 1.790 nan 8.290 nan 0.000 0.547 74 A N 0.136 122.759 122.820 -0.330 0.000 2.288 74 A HA 0.629 4.927 4.320 -0.038 0.000 0.320 74 A C -1.213 176.081 177.584 -0.484 0.000 1.217 74 A CA -0.765 51.101 52.037 -0.285 0.000 0.840 74 A CB 0.644 19.534 19.000 -0.183 0.000 1.179 74 A HN 0.281 nan 8.150 nan 0.000 0.504 75 W N 1.886 122.955 121.300 -0.385 0.000 2.322 75 W HA 0.498 5.138 4.660 -0.034 0.000 0.307 75 W C 0.648 176.498 176.519 -1.115 0.000 1.220 75 W CA 0.367 57.221 57.345 -0.818 0.000 1.210 75 W CB 0.963 29.879 29.460 -0.906 0.000 1.223 75 W HN 0.793 nan 8.180 nan 0.000 0.511 76 Q N 1.973 121.308 119.800 -0.774 0.000 2.482 76 Q HA 0.401 4.718 4.340 -0.038 0.000 0.286 76 Q C -1.508 174.398 176.000 -0.157 0.000 1.007 76 Q CA -1.182 54.370 55.803 -0.418 0.000 0.801 76 Q CB 1.379 30.028 28.738 -0.147 0.000 1.455 76 Q HN 0.478 nan 8.270 nan 0.000 0.398 77 W N 1.675 123.182 121.300 0.344 0.000 2.266 77 W HA 0.202 4.844 4.660 -0.030 0.000 0.317 77 W C 1.452 178.094 176.519 0.205 0.000 1.310 77 W CA 0.217 57.745 57.345 0.305 0.000 1.207 77 W CB 1.338 30.945 29.460 0.247 0.000 1.199 77 W HN 0.923 nan 8.180 nan 0.000 0.544 78 S N -0.249 115.736 115.700 0.475 0.000 2.428 78 S HA -0.214 4.233 4.470 -0.038 0.000 0.230 78 S C 1.901 176.651 174.600 0.249 0.000 1.014 78 S CA 1.112 59.514 58.200 0.337 0.000 0.957 78 S CB -0.672 62.809 63.200 0.470 0.000 0.784 78 S HN 0.553 nan 8.310 nan 0.000 0.499 79 S N 2.073 117.921 115.700 0.246 0.000 2.428 79 S HA -0.023 4.424 4.470 -0.038 0.000 0.230 79 S C 1.812 176.500 174.600 0.147 0.000 1.014 79 S CA 0.993 59.288 58.200 0.159 0.000 0.957 79 S CB -0.550 62.724 63.200 0.123 0.000 0.784 79 S HN 0.793 nan 8.310 nan 0.000 0.499 80 S N -1.205 114.612 115.700 0.194 0.000 2.604 80 S HA 0.531 4.978 4.470 -0.038 0.000 0.235 80 S C 1.557 176.255 174.600 0.164 0.000 1.043 80 S CA 0.471 58.772 58.200 0.168 0.000 0.997 80 S CB -0.097 63.217 63.200 0.190 0.000 0.956 80 S HN 1.411 nan 8.310 nan 0.000 0.535 81 G N 1.690 110.597 108.800 0.179 0.000 2.175 81 G HA2 -0.197 3.740 3.960 -0.038 0.000 0.265 81 G HA3 -0.197 3.740 3.960 -0.038 0.000 0.265 81 G C 0.361 175.350 174.900 0.148 0.000 0.979 81 G CA 0.106 45.284 45.100 0.131 0.000 0.663 81 G HN 1.477 nan 8.290 nan 0.000 0.533 82 A N 0.295 123.261 122.820 0.243 0.000 2.491 82 A HA 0.744 5.041 4.320 -0.038 0.000 0.261 82 A C 1.121 178.866 177.584 0.269 0.000 1.101 82 A CA 0.960 53.164 52.037 0.278 0.000 0.772 82 A CB 0.180 19.404 19.000 0.374 0.000 1.043 82 A HN 2.129 nan 8.150 nan 0.000 0.501 83 A N 3.406 126.332 122.820 0.177 0.000 2.565 83 A HA 0.413 4.710 4.320 -0.038 0.000 0.237 83 A C 0.073 177.847 177.584 0.318 0.000 1.053 83 A CA -0.111 52.008 52.037 0.136 0.000 0.755 83 A CB -0.348 18.722 19.000 0.117 0.000 0.980 83 A HN 0.627 nan 8.150 nan 0.000 0.506 84 F N 1.640 121.625 119.950 0.058 0.000 2.608 84 F HA 0.055 4.566 4.527 -0.026 0.000 0.380 84 F C 1.192 177.140 175.800 0.247 0.000 1.083 84 F CA 0.355 58.434 58.000 0.133 0.000 1.266 84 F CB 0.315 39.370 39.000 0.091 0.000 1.076 84 F HN 0.853 nan 8.300 nan 0.000 0.574 85 D N 2.204 122.909 120.400 0.509 0.000 3.154 85 D HA -0.049 4.568 4.640 -0.038 0.000 0.278 85 D C -0.167 176.332 176.300 0.332 0.000 1.460 85 D CA 0.189 54.408 54.000 0.364 0.000 1.114 85 D CB -0.542 40.447 40.800 0.315 0.000 1.151 85 D HN 0.278 nan 8.370 nan 0.000 0.376 86 Y N 1.886 122.326 120.300 0.234 0.000 2.712 86 Y HA 0.312 4.862 4.550 0.000 0.000 0.333 86 Y C -0.547 175.399 175.900 0.076 0.000 1.225 86 Y CA 0.330 58.508 58.100 0.131 0.000 1.499 86 Y CB 0.205 38.734 38.460 0.114 0.000 1.288 86 Y HN 0.012 nan 8.280 nan 0.000 0.575 87 L N 7.142 127.782 121.223 -0.971 0.000 2.354 87 L HA 0.558 4.875 4.340 -0.038 0.000 0.269 87 L C 0.098 175.908 176.870 -1.768 0.000 1.005 87 L CA -1.036 53.166 54.840 -1.063 0.000 0.819 87 L CB 2.159 44.016 42.059 -0.335 0.000 1.311 87 L HN 0.627 nan 8.230 nan 0.000 0.423 88 R N 0.783 119.941 120.500 -2.237 0.000 2.599 88 R HA 0.201 4.518 4.340 -0.038 0.000 0.451 88 R C -1.285 174.352 176.300 -1.105 0.000 0.988 88 R CA -0.474 54.617 56.100 -1.682 0.000 1.085 88 R CB 0.383 29.602 30.300 -1.802 0.000 1.452 88 R HN 0.498 nan 8.270 nan 0.000 0.596 89 W N 0.336 121.297 121.300 -0.565 0.000 2.257 89 W HA 0.219 4.863 4.660 -0.027 0.000 0.337 89 W C 1.467 177.894 176.519 -0.153 0.000 1.321 89 W CA 0.146 57.384 57.345 -0.179 0.000 1.267 89 W CB 0.514 29.907 29.460 -0.113 0.000 1.187 89 W HN 0.236 nan 8.180 nan 0.000 0.565 93 E N 1.581 121.745 120.200 -0.059 0.000 2.212 93 E HA 0.495 4.822 4.350 -0.038 0.000 0.270 93 E C -2.404 173.900 176.600 -0.493 0.000 0.956 93 E CA -1.478 54.837 56.400 -0.141 0.000 0.825 93 E CB 1.860 31.613 29.700 0.089 0.000 1.167 93 E HN -0.023 nan 8.360 nan 0.000 0.400 94 P HA 0.155 nan 4.420 nan 0.000 0.278 94 P C 0.009 177.131 177.300 -0.297 0.000 1.238 94 P CA -0.248 62.434 63.100 -0.696 0.000 0.794 94 P CB 0.718 31.776 31.700 -1.070 0.000 0.955 95 N N 0.794 119.420 118.700 -0.124 0.000 2.166 95 N HA -0.052 4.666 4.740 -0.038 0.000 0.213 95 N C 0.303 175.814 175.510 0.001 0.000 1.222 95 N CA -0.219 52.800 53.050 -0.050 0.000 0.900 95 N CB -0.999 37.475 38.487 -0.022 0.000 1.055 95 N HN 0.229 nan 8.380 nan 0.000 0.515 96 N N 0.902 119.625 118.700 0.038 0.000 2.699 96 N HA -0.217 4.500 4.740 -0.038 0.000 0.256 96 N C -1.046 174.500 175.510 0.059 0.000 0.993 96 N CA 0.651 53.742 53.050 0.070 0.000 0.759 96 N CB -1.534 36.983 38.487 0.049 0.000 0.906 96 N HN 0.453 nan 8.380 nan 0.000 0.541 97 S N -0.014 115.730 115.700 0.073 0.000 2.481 97 S HA 0.441 4.888 4.470 -0.038 0.000 0.282 97 S C 1.495 176.142 174.600 0.078 0.000 1.243 97 S CA 0.912 59.154 58.200 0.070 0.000 1.078 97 S CB -0.097 63.152 63.200 0.081 0.000 0.916 97 S HN 1.173 nan 8.310 nan 0.000 0.495 98 G N 3.428 112.264 108.800 0.060 0.000 2.159 98 G HA2 -0.144 3.793 3.960 -0.038 0.000 0.256 98 G HA3 -0.144 3.793 3.960 -0.038 0.000 0.256 98 G C 1.243 176.171 174.900 0.047 0.000 0.977 98 G CA 0.535 45.670 45.100 0.057 0.000 0.652 98 G HN 2.174 nan 8.290 nan 0.000 0.531 99 G N -0.011 108.814 108.800 0.041 0.000 2.205 99 G HA2 -0.242 3.696 3.960 -0.038 0.000 0.261 99 G HA3 -0.242 3.696 3.960 -0.038 0.000 0.261 99 G C 0.690 175.600 174.900 0.017 0.000 0.980 99 G CA 1.160 46.274 45.100 0.023 0.000 0.632 99 G HN 2.124 nan 8.290 nan 0.000 0.533 100 N N 0.349 119.072 118.700 0.037 0.000 2.351 100 N HA 0.170 4.887 4.740 -0.038 0.000 0.254 100 N C -0.138 175.403 175.510 0.051 0.000 1.241 100 N CA -0.175 52.892 53.050 0.028 0.000 0.883 100 N CB 0.170 38.682 38.487 0.041 0.000 1.202 100 N HN 0.460 nan 8.380 nan 0.000 0.512 101 E N 0.767 121.017 120.200 0.083 0.000 1.861 101 E HA 0.092 4.419 4.350 -0.038 0.000 0.263 101 E C -0.645 176.061 176.600 0.177 0.000 1.137 101 E CA -0.102 56.394 56.400 0.161 0.000 0.944 101 E CB 0.429 30.253 29.700 0.206 0.000 1.092 101 E HN 0.217 nan 8.360 nan 0.000 0.420 102 D N 0.852 121.280 120.400 0.046 0.000 2.469 102 D HA 0.102 4.719 4.640 -0.038 0.000 0.215 102 D C -0.267 175.899 176.300 -0.224 0.000 1.154 102 D CA 0.055 53.941 54.000 -0.190 0.000 0.832 102 D CB 0.395 41.028 40.800 -0.279 0.000 1.008 102 D HN 0.238 nan 8.370 nan 0.000 0.506 103 c N 0.575 119.201 118.600 0.043 0.000 2.707 103 c HA 0.587 5.135 4.570 -0.038 0.000 0.313 103 c C -0.402 173.969 174.090 0.468 0.000 1.209 103 c CA -1.011 55.278 56.329 -0.067 0.000 1.635 103 c CB 1.742 43.888 42.510 -0.606 0.000 2.206 103 c HN 0.152 nan 8.230 nan 0.000 0.485 104 L N 2.918 124.418 121.223 0.462 0.000 2.309 104 L HA 0.714 5.031 4.340 -0.038 0.000 0.282 104 L C -0.122 177.081 176.870 0.555 0.000 1.036 104 L CA 0.619 55.681 54.840 0.369 0.000 0.806 104 L CB 0.537 42.610 42.059 0.023 0.000 1.220 104 L HN 1.000 nan 8.230 nan 0.000 0.429 105 H N 1.361 120.519 119.070 0.147 0.000 2.960 105 H HA 0.496 5.031 4.556 -0.035 0.000 0.323 105 H C -1.746 173.529 175.328 -0.087 0.000 1.326 105 H CA -1.000 55.070 56.048 0.037 0.000 1.124 105 H CB 0.643 30.323 29.762 -0.137 0.000 1.853 105 H HN 0.395 nan 8.280 nan 0.000 0.536 106 Y N 0.933 121.030 120.300 -0.339 0.000 2.336 106 Y HA 0.261 4.784 4.550 -0.045 0.000 0.335 106 Y C -0.033 175.457 175.900 -0.685 0.000 1.046 106 Y CA -0.293 57.593 58.100 -0.356 0.000 1.198 106 Y CB 1.026 39.414 38.460 -0.120 0.000 1.182 106 Y HN 0.650 nan 8.280 nan 0.000 0.502 107 N N 2.670 121.149 118.700 -0.367 0.000 2.442 107 N HA 0.208 4.925 4.740 -0.038 0.000 0.274 107 N C -1.532 173.961 175.510 -0.029 0.000 1.002 107 N CA -0.815 52.051 53.050 -0.307 0.000 0.910 107 N CB 0.461 38.823 38.487 -0.207 0.000 1.244 107 N HN 0.618 nan 8.380 nan 0.000 0.492 108 W N 4.456 125.688 121.300 -0.113 0.000 5.770 108 W HA -0.245 4.390 4.660 -0.042 0.000 0.389 108 W C 0.203 176.672 176.519 -0.083 0.000 1.469 108 W CA 0.156 57.448 57.345 -0.090 0.000 0.975 108 W CB -1.768 27.642 29.460 -0.082 0.000 2.622 108 W HN 0.611 nan 8.180 nan 0.000 1.500 109 L N -2.017 119.203 121.223 -0.006 0.000 4.291 109 L HA -0.320 3.997 4.340 -0.038 0.000 0.413 109 L C 0.656 177.533 176.870 0.011 0.000 1.162 109 L CA 1.176 55.941 54.840 -0.125 0.000 0.961 109 L CB -2.055 39.914 42.059 -0.150 0.000 2.095 109 L HN 0.184 nan 8.230 nan 0.000 0.838 110 S N -1.545 114.269 115.700 0.190 0.000 2.599 110 S HA 0.650 5.097 4.470 -0.038 0.000 0.287 110 S C -0.671 174.111 174.600 0.303 0.000 1.105 110 S CA -0.645 57.675 58.200 0.200 0.000 0.899 110 S CB 1.470 64.731 63.200 0.103 0.000 1.100 110 S HN 0.224 nan 8.310 nan 0.000 0.482 111 W N 2.759 124.040 121.300 -0.031 0.000 2.210 111 W HA 0.392 5.025 4.660 -0.045 0.000 0.330 111 W C 0.604 177.132 176.519 0.015 0.000 1.334 111 W CA -0.519 56.694 57.345 -0.221 0.000 1.227 111 W CB -0.511 28.550 29.460 -0.665 0.000 1.178 111 W HN 0.628 nan 8.180 nan 0.000 0.560 112 N N 1.744 120.584 118.700 0.232 0.000 2.284 112 N HA 0.204 4.921 4.740 -0.038 0.000 0.289 112 N C -1.598 174.215 175.510 0.505 0.000 1.179 112 N CA -0.620 52.663 53.050 0.387 0.000 0.774 112 N CB 1.368 39.991 38.487 0.227 0.000 1.548 112 N HN 0.276 nan 8.380 nan 0.000 0.473 113 D N 2.005 122.692 120.400 0.478 0.000 2.277 113 D HA 0.384 5.001 4.640 -0.038 0.000 0.249 113 D C -0.770 175.748 176.300 0.364 0.000 1.134 113 D CA -0.231 54.038 54.000 0.448 0.000 0.863 113 D CB 1.066 42.138 40.800 0.453 0.000 1.143 113 D HN 0.362 nan 8.370 nan 0.000 0.458 114 L N 1.503 122.947 121.223 0.368 0.000 2.409 114 L HA 0.391 4.708 4.340 -0.038 0.000 0.262 114 L C -0.316 176.738 176.870 0.307 0.000 0.992 114 L CA -0.937 54.038 54.840 0.226 0.000 0.817 114 L CB 1.948 43.925 42.059 -0.137 0.000 1.350 114 L HN 0.526 nan 8.230 nan 0.000 0.411 115 R N 2.413 123.071 120.500 0.264 0.000 2.504 115 R HA 0.029 4.346 4.340 -0.038 0.000 0.291 115 R C 0.409 176.921 176.300 0.353 0.000 0.974 115 R CA 0.209 56.465 56.100 0.262 0.000 1.077 115 R CB -0.424 30.030 30.300 0.256 0.000 0.926 115 R HN 0.760 nan 8.270 nan 0.000 0.407 116 c N 1.994 120.663 118.600 0.116 0.000 2.432 116 c HA -0.035 4.512 4.570 -0.038 0.000 0.282 116 c C 1.688 175.732 174.090 -0.078 0.000 1.388 116 c CA 0.240 56.489 56.329 -0.134 0.000 1.777 116 c CB -1.273 41.000 42.510 -0.396 0.000 1.882 116 c HN 0.811 nan 8.230 nan 0.000 0.520 117 H N -2.017 117.170 119.070 0.195 0.000 2.539 117 H HA 0.085 4.619 4.556 -0.037 0.000 0.267 117 H C 0.415 175.915 175.328 0.287 0.000 0.982 117 H CA 0.039 56.202 56.048 0.192 0.000 1.146 117 H CB -0.245 29.574 29.762 0.094 0.000 1.382 117 H HN 0.547 nan 8.280 nan 0.000 0.577 118 Y N 2.976 123.511 120.300 0.391 0.000 2.712 118 Y HA -0.099 4.429 4.550 -0.037 0.000 0.333 118 Y C 0.391 176.504 175.900 0.356 0.000 1.225 118 Y CA 0.021 58.294 58.100 0.289 0.000 1.499 118 Y CB 0.549 39.117 38.460 0.181 0.000 1.288 118 Y HN 0.054 nan 8.280 nan 0.000 0.575 119 Q N 5.418 125.209 119.800 -0.015 0.000 2.337 119 Q HA 0.537 4.854 4.340 -0.038 0.000 0.255 119 Q C -0.591 175.527 176.000 0.197 0.000 0.997 119 Q CA -0.178 55.704 55.803 0.131 0.000 0.925 119 Q CB 1.203 29.913 28.738 -0.046 0.000 1.212 119 Q HN 0.736 nan 8.270 nan 0.000 0.436 120 A N 2.116 125.088 122.820 0.254 0.000 2.524 120 A HA 0.790 5.087 4.320 -0.038 0.000 0.286 120 A C -0.233 177.432 177.584 0.135 0.000 1.203 120 A CA -0.591 51.490 52.037 0.075 0.000 0.736 120 A CB 1.296 20.080 19.000 -0.360 0.000 1.322 120 A HN 0.563 nan 8.150 nan 0.000 0.424 121 S N -1.096 114.631 115.700 0.047 0.000 2.652 121 S HA 0.691 5.138 4.470 -0.038 0.000 0.267 121 S C -0.816 173.818 174.600 0.057 0.000 1.201 121 S CA 0.196 58.359 58.200 -0.061 0.000 0.996 121 S CB 0.371 63.427 63.200 -0.239 0.000 1.054 121 S HN 1.012 nan 8.310 nan 0.000 0.561 122 Y N -1.951 118.212 120.300 -0.228 0.000 2.609 122 Y HA 0.737 5.263 4.550 -0.039 0.000 0.336 122 Y C -1.869 173.920 175.900 -0.184 0.000 1.129 122 Y CA -1.364 56.695 58.100 -0.069 0.000 1.040 122 Y CB 0.635 39.129 38.460 0.056 0.000 1.310 122 Y HN 0.367 nan 8.280 nan 0.000 0.460 123 L N 2.988 124.297 121.223 0.143 0.000 2.333 123 L HA 0.683 5.000 4.340 -0.038 0.000 0.280 123 L C -0.919 176.044 176.870 0.155 0.000 1.004 123 L CA -0.564 54.324 54.840 0.079 0.000 0.820 123 L CB 1.644 43.772 42.059 0.115 0.000 1.247 123 L HN 0.857 nan 8.230 nan 0.000 0.416 124 c N 1.834 120.502 118.600 0.113 0.000 2.399 124 c HA 0.685 5.232 4.570 -0.038 0.000 0.348 124 c C -0.071 174.216 174.090 0.329 0.000 1.183 124 c CA -0.650 55.792 56.329 0.189 0.000 2.023 124 c CB 1.472 44.091 42.510 0.182 0.000 2.361 124 c HN 0.833 nan 8.230 nan 0.000 0.521 125 Q N 1.860 121.893 119.800 0.389 0.000 2.423 125 Q HA 0.849 5.166 4.340 -0.038 0.000 0.278 125 Q C -1.207 174.984 176.000 0.318 0.000 1.097 125 Q CA -0.717 55.347 55.803 0.434 0.000 0.809 125 Q CB 1.976 30.940 28.738 0.376 0.000 1.391 125 Q HN 0.924 nan 8.270 nan 0.000 0.428 126 R N 0.195 120.815 120.500 0.201 0.000 2.817 126 R HA 0.813 5.130 4.340 -0.038 0.000 0.268 126 R C -1.113 175.143 176.300 -0.073 0.000 1.027 126 R CA -0.803 55.303 56.100 0.010 0.000 0.928 126 R CB 1.297 31.535 30.300 -0.105 0.000 1.228 126 R HN 0.657 nan 8.270 nan 0.000 0.469 127 A N 1.043 123.812 122.820 -0.084 0.000 2.511 127 A HA 0.475 4.772 4.320 -0.038 0.000 0.242 127 A C 0.404 177.908 177.584 -0.133 0.000 1.069 127 A CA 0.170 52.148 52.037 -0.099 0.000 0.763 127 A CB -0.025 18.928 19.000 -0.078 0.000 1.001 127 A HN 0.840 nan 8.150 nan 0.000 0.498 128 A N 2.716 125.460 122.820 -0.127 0.000 2.407 128 A HA 0.477 4.774 4.320 -0.038 0.000 0.248 128 A C 0.416 177.934 177.584 -0.110 0.000 1.082 128 A CA -0.191 51.770 52.037 -0.127 0.000 0.785 128 A CB 0.026 18.960 19.000 -0.111 0.000 1.020 128 A HN 0.891 nan 8.150 nan 0.000 0.489 129 E N 0.000 120.134 120.200 -0.111 0.000 2.725 129 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 129 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 129 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440