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 2ddb_1_A DATA FIRST_RESID 4 DATA SEQUENCE NYQKEIVDKH NALRRSVKPT ARNMLQMKWN SHAAQNAKRW ADRcTFAHSP DATA SEQUENCE PNTRTVGKLR cGENIFMSSQ PFPWSGVVQA WYDEIKNFVY GIGAKPPGSV DATA SEQUENCE IGHYTQVVWY KSHLIGcASA KcSSSKYLYV cQYcPAGNIR GSIATPYKSG DATA SEQUENCE PPcADcPSAc VNRLcTNPcN YNNDFSNcKS LAKKSKcQTE WIKKKcPASc DATA SEQUENCE FcHNKII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.457 175.510 -0.089 0.000 1.280 4 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 4 N CB 0.000 38.398 38.487 -0.147 0.000 1.341 5 Y N 2.274 122.515 120.300 -0.099 0.000 2.207 5 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 5 Y C 1.572 177.262 175.900 -0.350 0.000 1.156 5 Y CA 1.470 59.502 58.100 -0.115 0.000 1.182 5 Y CB -0.420 38.044 38.460 0.007 0.000 0.979 5 Y HN 0.580 nan 8.280 nan 0.000 0.521 6 Q N 0.964 119.980 119.800 -1.307 0.000 2.050 6 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 6 Q C 2.334 177.933 176.000 -0.668 0.000 0.980 6 Q CA 1.911 56.819 55.803 -1.492 0.000 0.840 6 Q CB -0.250 27.262 28.738 -2.043 0.000 0.898 6 Q HN 0.588 nan 8.270 nan 0.000 0.424 7 K N 1.135 121.258 120.400 -0.461 0.000 2.032 7 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 7 K C 2.081 178.617 176.600 -0.107 0.000 1.048 7 K CA 1.690 57.846 56.287 -0.217 0.000 0.927 7 K CB -0.061 32.340 32.500 -0.164 0.000 0.712 7 K HN 0.191 nan 8.250 nan 0.000 0.441 8 E N 0.526 120.678 120.200 -0.079 0.000 2.070 8 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 8 E C 2.003 178.639 176.600 0.060 0.000 1.004 8 E CA 1.742 58.154 56.400 0.021 0.000 0.805 8 E CB -0.133 29.625 29.700 0.097 0.000 0.744 8 E HN 0.389 nan 8.360 nan 0.000 0.451 9 I N 0.299 120.882 120.570 0.021 0.000 2.202 9 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 9 I C 2.441 178.718 176.117 0.266 0.000 1.091 9 I CA 0.767 62.149 61.300 0.137 0.000 1.368 9 I CB -0.137 37.859 38.000 -0.006 0.000 1.058 9 I HN 0.072 nan 8.210 nan 0.000 0.410 10 V N 0.614 120.614 119.914 0.143 0.000 2.358 10 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 10 V C 2.010 178.189 176.094 0.142 0.000 1.047 10 V CA 1.923 64.311 62.300 0.147 0.000 1.035 10 V CB -0.657 31.223 31.823 0.096 0.000 0.658 10 V HN 0.378 nan 8.190 nan 0.000 0.452 11 D N -0.121 120.329 120.400 0.084 0.000 2.144 11 D HA -0.161 4.478 4.640 -0.000 0.000 0.199 11 D C 2.136 178.478 176.300 0.070 0.000 0.984 11 D CA 1.278 55.314 54.000 0.060 0.000 0.834 11 D CB -0.168 40.647 40.800 0.025 0.000 0.955 11 D HN 0.329 nan 8.370 nan 0.000 0.465 12 K N 0.165 120.618 120.400 0.088 0.000 2.001 12 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 12 K C 1.917 178.535 176.600 0.030 0.000 1.048 12 K CA 1.383 57.693 56.287 0.039 0.000 0.932 12 K CB -0.475 32.042 32.500 0.029 0.000 0.715 12 K HN 0.173 nan 8.250 nan 0.000 0.437 13 H N 0.133 119.262 119.070 0.097 0.000 2.321 13 H HA -0.100 4.456 4.556 -0.000 0.000 0.295 13 H C 1.767 177.141 175.328 0.077 0.000 1.102 13 H CA 2.165 58.289 56.048 0.127 0.000 1.266 13 H CB -0.158 29.711 29.762 0.180 0.000 1.363 13 H HN 0.302 nan 8.280 nan 0.000 0.492 14 N N -0.026 118.785 118.700 0.184 0.000 2.244 14 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 14 N C 1.955 177.490 175.510 0.042 0.000 1.016 14 N CA 1.016 54.127 53.050 0.102 0.000 0.866 14 N CB -0.358 38.178 38.487 0.082 0.000 0.980 14 N HN 0.414 nan 8.380 nan 0.000 0.430 15 A N 1.114 123.945 122.820 0.019 0.000 1.898 15 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 15 A C 2.367 179.913 177.584 -0.062 0.000 1.181 15 A CA 0.850 52.873 52.037 -0.023 0.000 0.620 15 A CB -0.658 18.323 19.000 -0.033 0.000 0.819 15 A HN 0.193 nan 8.150 nan 0.000 0.442 16 L N -1.123 120.040 121.223 -0.100 0.000 2.027 16 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 16 L C 2.854 179.690 176.870 -0.057 0.000 1.074 16 L CA 1.509 56.233 54.840 -0.195 0.000 0.745 16 L CB -0.480 41.378 42.059 -0.335 0.000 0.898 16 L HN 0.321 nan 8.230 nan 0.000 0.433 17 R N 0.309 120.814 120.500 0.009 0.000 2.081 17 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 17 R C 2.288 178.559 176.300 -0.050 0.000 1.131 17 R CA 1.655 57.763 56.100 0.013 0.000 0.960 17 R CB -0.357 29.979 30.300 0.061 0.000 0.856 17 R HN 0.447 nan 8.270 nan 0.000 0.436 18 R N -0.328 120.152 120.500 -0.033 0.000 2.299 18 R HA 0.131 4.471 4.340 -0.000 0.000 0.197 18 R C 0.715 176.987 176.300 -0.048 0.000 0.971 18 R CA 1.067 57.141 56.100 -0.044 0.000 1.030 18 R CB 0.328 30.615 30.300 -0.022 0.000 0.932 18 R HN -0.077 nan 8.270 nan 0.000 0.477 19 S N 0.801 116.476 115.700 -0.041 0.000 2.578 19 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 19 S C 0.496 175.104 174.600 0.014 0.000 0.994 19 S CA -0.178 58.010 58.200 -0.021 0.000 0.956 19 S CB 0.838 64.020 63.200 -0.030 0.000 0.870 19 S HN 0.316 nan 8.310 nan 0.000 0.494 20 V N 0.933 120.846 119.914 -0.002 0.000 2.872 20 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 20 V C -0.286 175.845 176.094 0.060 0.000 1.072 20 V CA -0.228 62.111 62.300 0.066 0.000 1.148 20 V CB 0.388 32.149 31.823 -0.104 0.000 0.954 20 V HN 0.008 nan 8.190 nan 0.000 0.490 21 K N 3.946 124.440 120.400 0.156 0.000 2.507 21 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 21 K C -2.537 174.157 176.600 0.157 0.000 0.943 21 K CA -1.427 54.929 56.287 0.116 0.000 0.808 21 K CB 1.781 34.335 32.500 0.090 0.000 1.142 21 K HN 0.783 nan 8.250 nan 0.000 0.426 22 P HA 0.027 nan 4.420 nan 0.000 0.270 22 P C -0.053 177.273 177.300 0.043 0.000 1.223 22 P CA -0.172 62.920 63.100 -0.014 0.000 0.785 22 P CB 0.187 31.773 31.700 -0.190 0.000 0.923 23 T N -1.724 112.829 114.554 -0.002 0.000 2.900 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.307 23 T C 0.230 174.906 174.700 -0.041 0.000 1.065 23 T CA -0.682 61.392 62.100 -0.044 0.000 1.105 23 T CB 0.284 69.133 68.868 -0.032 0.000 0.979 23 T HN 0.583 nan 8.240 nan 0.000 0.544 24 A N 2.188 124.914 122.820 -0.157 0.000 2.292 24 A HA 0.560 4.880 4.320 -0.000 0.000 0.319 24 A C 1.256 178.821 177.584 -0.031 0.000 1.206 24 A CA -1.136 50.828 52.037 -0.122 0.000 0.835 24 A CB 0.762 19.499 19.000 -0.437 0.000 1.164 24 A HN 1.016 nan 8.150 nan 0.000 0.505 25 R N 1.310 121.826 120.500 0.027 0.000 2.280 25 R HA 0.045 4.385 4.340 -0.000 0.000 0.195 25 R C 0.036 176.345 176.300 0.015 0.000 0.935 25 R CA 0.959 57.066 56.100 0.012 0.000 1.033 25 R CB 0.079 30.387 30.300 0.013 0.000 0.964 25 R HN 0.602 nan 8.270 nan 0.000 0.489 26 N N 0.313 119.031 118.700 0.029 0.000 2.377 26 N HA 0.058 4.798 4.740 -0.000 0.000 0.259 26 N C -0.596 174.989 175.510 0.125 0.000 1.332 26 N CA -0.556 52.529 53.050 0.059 0.000 0.877 26 N CB 0.352 38.853 38.487 0.023 0.000 1.299 26 N HN 0.040 nan 8.380 nan 0.000 0.501 27 M N 1.752 121.393 119.600 0.068 0.000 2.292 27 M HA 0.287 4.767 4.480 -0.000 0.000 0.342 27 M C -0.682 175.656 176.300 0.063 0.000 1.538 27 M CA -0.235 55.104 55.300 0.066 0.000 1.163 27 M CB 0.116 32.692 32.600 -0.039 0.000 1.823 27 M HN 0.129 nan 8.290 nan 0.000 0.462 28 L N 4.102 125.376 121.223 0.085 0.000 2.426 28 L HA 0.198 4.538 4.340 -0.000 0.000 0.271 28 L C 0.622 177.536 176.870 0.073 0.000 1.169 28 L CA -0.197 54.681 54.840 0.063 0.000 0.836 28 L CB 0.606 42.700 42.059 0.058 0.000 1.112 28 L HN 0.625 nan 8.230 nan 0.000 0.465 29 Q N 2.881 122.715 119.800 0.056 0.000 2.311 29 Q HA 0.199 4.539 4.340 -0.000 0.000 0.272 29 Q C -0.673 175.384 176.000 0.095 0.000 1.012 29 Q CA -0.067 55.774 55.803 0.064 0.000 0.891 29 Q CB 0.816 29.580 28.738 0.043 0.000 1.201 29 Q HN 0.526 nan 8.270 nan 0.000 0.391 30 M N 3.966 123.625 119.600 0.098 0.000 2.274 30 M HA 0.303 4.783 4.480 -0.000 0.000 0.344 30 M C -0.395 175.948 176.300 0.073 0.000 1.161 30 M CA 0.010 55.362 55.300 0.087 0.000 1.126 30 M CB 1.158 33.797 32.600 0.064 0.000 1.522 30 M HN 0.536 nan 8.290 nan 0.000 0.461 31 K N 1.337 121.772 120.400 0.058 0.000 2.482 31 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 31 K C -1.445 175.195 176.600 0.067 0.000 0.969 31 K CA -0.926 55.407 56.287 0.076 0.000 0.842 31 K CB 1.800 34.349 32.500 0.080 0.000 1.359 31 K HN 0.743 nan 8.250 nan 0.000 0.441 32 W N 3.344 124.586 121.300 -0.095 0.000 2.210 32 W HA 0.102 4.762 4.660 -0.000 0.000 0.330 32 W C -0.826 175.637 176.519 -0.093 0.000 1.334 32 W CA 0.312 57.583 57.345 -0.123 0.000 1.227 32 W CB 0.980 30.358 29.460 -0.136 0.000 1.178 32 W HN 0.711 nan 8.180 nan 0.000 0.560 33 N N 3.166 121.545 118.700 -0.535 0.000 2.399 33 N HA 0.073 4.812 4.740 -0.000 0.000 0.284 33 N C 0.037 175.285 175.510 -0.437 0.000 1.025 33 N CA -0.190 52.657 53.050 -0.339 0.000 0.885 33 N CB 1.947 40.263 38.487 -0.286 0.000 1.339 33 N HN 0.290 nan 8.380 nan 0.000 0.487 34 S N 1.639 117.281 115.700 -0.098 0.000 2.428 34 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 34 S C 1.490 176.097 174.600 0.013 0.000 1.014 34 S CA 0.508 58.726 58.200 0.030 0.000 0.957 34 S CB -0.334 62.949 63.200 0.138 0.000 0.784 34 S HN 0.613 nan 8.310 nan 0.000 0.499 35 H N 2.114 121.128 119.070 -0.094 0.000 2.293 35 H HA 0.043 4.599 4.556 -0.000 0.000 0.300 35 H C 2.291 177.545 175.328 -0.123 0.000 1.082 35 H CA 1.748 57.746 56.048 -0.084 0.000 1.308 35 H CB -0.682 29.032 29.762 -0.080 0.000 1.375 35 H HN 0.346 nan 8.280 nan 0.000 0.495 36 A N 0.985 123.795 122.820 -0.016 0.000 1.908 36 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 36 A C 2.725 180.207 177.584 -0.169 0.000 1.181 36 A CA 2.161 54.108 52.037 -0.150 0.000 0.627 36 A CB -1.110 17.695 19.000 -0.324 0.000 0.818 36 A HN 0.560 nan 8.150 nan 0.000 0.445 37 A N -1.140 121.524 122.820 -0.261 0.000 1.969 37 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 37 A C 2.155 179.775 177.584 0.059 0.000 1.169 37 A CA 1.674 53.624 52.037 -0.145 0.000 0.635 37 A CB -0.475 18.478 19.000 -0.079 0.000 0.810 37 A HN 0.673 nan 8.150 nan 0.000 0.445 38 Q N -0.200 119.630 119.800 0.050 0.000 2.046 38 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 38 Q C 1.728 177.776 176.000 0.080 0.000 0.975 38 Q CA 1.614 57.455 55.803 0.063 0.000 0.836 38 Q CB -0.144 28.594 28.738 -0.001 0.000 0.896 38 Q HN 0.650 nan 8.270 nan 0.000 0.428 39 N N 0.506 119.253 118.700 0.079 0.000 2.104 39 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 39 N C 1.580 177.175 175.510 0.142 0.000 1.024 39 N CA 1.472 54.582 53.050 0.100 0.000 0.853 39 N CB -0.483 38.050 38.487 0.076 0.000 1.008 39 N HN 0.338 nan 8.380 nan 0.000 0.424 40 A N 1.196 124.089 122.820 0.122 0.000 1.902 40 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 40 A C 2.197 179.936 177.584 0.258 0.000 1.181 40 A CA 1.652 53.809 52.037 0.200 0.000 0.623 40 A CB -0.465 18.625 19.000 0.151 0.000 0.818 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 K N -0.334 120.188 120.400 0.204 0.000 2.057 41 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 41 K C 2.188 178.882 176.600 0.158 0.000 1.049 41 K CA 1.395 57.792 56.287 0.183 0.000 0.931 41 K CB -0.197 32.400 32.500 0.161 0.000 0.714 41 K HN 0.410 nan 8.250 nan 0.000 0.440 42 R N -0.458 120.140 120.500 0.164 0.000 2.120 42 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 42 R C 2.172 178.604 176.300 0.219 0.000 1.123 42 R CA 1.703 57.898 56.100 0.158 0.000 0.975 42 R CB -0.326 30.064 30.300 0.150 0.000 0.866 42 R HN 0.506 nan 8.270 nan 0.000 0.446 43 W N 0.750 122.089 121.300 0.064 0.000 2.441 43 W HA -0.061 4.599 4.660 -0.000 0.000 0.302 43 W C 2.033 178.599 176.519 0.078 0.000 1.191 43 W CA 1.116 58.502 57.345 0.068 0.000 1.327 43 W CB -0.114 29.394 29.460 0.079 0.000 1.128 43 W HN 0.147 nan 8.180 nan 0.000 0.522 44 A N 0.672 123.568 122.820 0.127 0.000 1.940 44 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 44 A C 1.473 179.006 177.584 -0.086 0.000 1.176 44 A CA 2.178 54.231 52.037 0.027 0.000 0.631 44 A CB -1.050 18.043 19.000 0.155 0.000 0.814 44 A HN 0.229 nan 8.150 nan 0.000 0.446 45 D N -0.659 119.711 120.400 -0.049 0.000 2.350 45 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 45 D C 1.819 178.041 176.300 -0.130 0.000 0.968 45 D CA 0.609 54.568 54.000 -0.068 0.000 0.894 45 D CB -0.241 40.548 40.800 -0.019 0.000 0.909 45 D HN 0.469 nan 8.370 nan 0.000 0.520 46 R N -0.677 119.686 120.500 -0.230 0.000 2.313 46 R HA 0.090 4.430 4.340 -0.000 0.000 0.199 46 R C 0.635 176.757 176.300 -0.297 0.000 0.958 46 R CA -0.007 55.914 56.100 -0.298 0.000 1.047 46 R CB -0.112 29.902 30.300 -0.478 0.000 0.955 46 R HN -0.001 nan 8.270 nan 0.000 0.481 47 c N 1.261 119.704 118.600 -0.261 0.000 4.268 47 c HA -0.135 4.435 4.570 -0.000 0.000 0.299 47 c C -0.022 173.968 174.090 -0.167 0.000 1.429 47 c CA 0.760 56.978 56.329 -0.186 0.000 2.018 47 c CB -2.639 39.783 42.510 -0.147 0.000 1.277 47 c HN 0.420 nan 8.230 nan 0.000 0.767 48 T N 0.526 114.932 114.554 -0.248 0.000 2.809 48 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 48 T C -0.465 174.231 174.700 -0.006 0.000 0.992 48 T CA -0.215 61.794 62.100 -0.151 0.000 0.957 48 T CB 0.976 69.697 68.868 -0.246 0.000 0.942 48 T HN 0.165 nan 8.240 nan 0.000 0.439 49 F N 4.364 124.293 119.950 -0.035 0.000 2.509 49 F HA 0.581 5.108 4.527 -0.000 0.000 0.350 49 F C 0.267 176.124 175.800 0.095 0.000 1.220 49 F CA -0.666 57.355 58.000 0.034 0.000 1.151 49 F CB -0.858 38.150 39.000 0.013 0.000 1.379 49 F HN 0.757 nan 8.300 nan 0.000 0.610 50 A N 3.989 126.704 122.820 -0.174 0.000 2.597 50 A HA 0.364 4.684 4.320 -0.000 0.000 0.292 50 A C -1.471 176.150 177.584 0.063 0.000 1.057 50 A CA -0.842 51.143 52.037 -0.086 0.000 0.674 50 A CB 0.716 19.812 19.000 0.161 0.000 1.278 50 A HN 0.504 nan 8.150 nan 0.000 0.416 51 H N 1.584 120.658 119.070 0.008 0.000 2.803 51 H HA 0.368 4.924 4.556 -0.000 0.000 0.330 51 H C 1.076 176.199 175.328 -0.342 0.000 1.057 51 H CA 1.112 57.096 56.048 -0.107 0.000 1.458 51 H CB 1.278 30.957 29.762 -0.138 0.000 1.470 51 H HN 0.822 nan 8.280 nan 0.000 0.560 52 S N 4.335 119.592 115.700 -0.739 0.000 2.572 52 S HA 0.189 4.659 4.470 -0.000 0.000 0.279 52 S C -2.563 171.681 174.600 -0.593 0.000 1.341 52 S CA -1.367 56.007 58.200 -1.378 0.000 1.043 52 S CB 0.810 62.977 63.200 -1.722 0.000 0.887 52 S HN 0.332 nan 8.310 nan 0.000 0.516 53 P HA 0.170 nan 4.420 nan 0.000 0.265 53 P C -1.915 175.247 177.300 -0.230 0.000 1.193 53 P CA -1.122 61.829 63.100 -0.249 0.000 0.765 53 P CB -0.076 31.523 31.700 -0.167 0.000 0.823 54 P HA -0.243 nan 4.420 nan 0.000 0.216 54 P C 1.026 178.244 177.300 -0.137 0.000 1.150 54 P CA 1.718 64.718 63.100 -0.168 0.000 0.843 54 P CB -0.455 31.158 31.700 -0.145 0.000 0.787 55 N N -1.035 117.597 118.700 -0.112 0.000 2.289 55 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 55 N C 1.297 176.764 175.510 -0.071 0.000 1.016 55 N CA 1.833 54.834 53.050 -0.080 0.000 0.872 55 N CB -1.525 36.926 38.487 -0.059 0.000 0.973 55 N HN 0.164 nan 8.380 nan 0.000 0.433 56 T N -2.197 112.299 114.554 -0.097 0.000 3.113 56 T HA 0.017 4.367 4.350 -0.000 0.000 0.256 56 T C 0.731 175.394 174.700 -0.062 0.000 1.131 56 T CA -0.176 61.882 62.100 -0.071 0.000 1.074 56 T CB -0.283 68.520 68.868 -0.107 0.000 0.944 56 T HN 0.504 nan 8.240 nan 0.000 0.516 57 R N 1.546 121.987 120.500 -0.098 0.000 2.681 57 R HA 0.438 4.778 4.340 -0.000 0.000 0.277 57 R C -0.778 175.455 176.300 -0.113 0.000 1.563 57 R CA -0.705 55.340 56.100 -0.093 0.000 1.673 57 R CB 0.115 30.340 30.300 -0.125 0.000 1.258 57 R HN 0.270 nan 8.270 nan 0.000 0.650 58 T N -1.915 112.577 114.554 -0.103 0.000 2.887 58 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 58 T C -0.265 174.264 174.700 -0.285 0.000 1.021 58 T CA -0.838 61.170 62.100 -0.154 0.000 1.000 58 T CB 2.244 71.046 68.868 -0.111 0.000 1.034 58 T HN 0.065 nan 8.240 nan 0.000 0.467 59 V N 3.305 123.000 119.914 -0.365 0.000 2.349 59 V HA 0.654 4.774 4.120 -0.000 0.000 0.284 59 V C 1.303 177.189 176.094 -0.345 0.000 1.014 59 V CA 0.484 62.414 62.300 -0.616 0.000 0.826 59 V CB 0.185 31.684 31.823 -0.541 0.000 1.009 59 V HN 1.509 nan 8.190 nan 0.000 0.431 60 G N 5.783 114.419 108.800 -0.273 0.000 2.629 60 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.313 60 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.313 60 G C 0.822 175.660 174.900 -0.103 0.000 1.217 60 G CA 0.830 45.858 45.100 -0.121 0.000 0.994 60 G HN 0.620 nan 8.290 nan 0.000 0.549 61 K N 0.515 120.865 120.400 -0.084 0.000 2.426 61 K HA 0.393 4.713 4.320 -0.000 0.000 0.193 61 K C 1.106 177.655 176.600 -0.084 0.000 1.028 61 K CA 0.090 56.335 56.287 -0.070 0.000 1.047 61 K CB -0.205 32.266 32.500 -0.047 0.000 0.821 61 K HN 0.433 nan 8.250 nan 0.000 0.513 62 L N 2.005 123.161 121.223 -0.111 0.000 2.360 62 L HA 0.219 4.559 4.340 -0.000 0.000 0.276 62 L C 0.615 177.405 176.870 -0.134 0.000 1.121 62 L CA -0.671 54.099 54.840 -0.117 0.000 0.845 62 L CB 0.567 42.544 42.059 -0.137 0.000 1.143 62 L HN -0.083 nan 8.230 nan 0.000 0.452 63 R N 2.192 122.620 120.500 -0.120 0.000 2.340 63 R HA 0.306 4.646 4.340 -0.000 0.000 0.300 63 R C -1.040 175.170 176.300 -0.149 0.000 1.069 63 R CA -0.353 55.667 56.100 -0.132 0.000 0.984 63 R CB 0.766 30.992 30.300 -0.124 0.000 1.003 63 R HN 0.646 nan 8.270 nan 0.000 0.459 64 c N 2.559 121.066 118.600 -0.155 0.000 2.358 64 c HA 0.649 5.219 4.570 -0.000 0.000 0.342 64 c C 1.271 175.273 174.090 -0.147 0.000 1.234 64 c CA -0.782 55.459 56.329 -0.148 0.000 1.969 64 c CB 1.149 43.570 42.510 -0.148 0.000 2.346 64 c HN 0.859 nan 8.230 nan 0.000 0.525 65 G N 0.811 109.534 108.800 -0.128 0.000 2.557 65 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 65 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 65 G C -1.095 173.792 174.900 -0.023 0.000 1.237 65 G CA -0.072 44.931 45.100 -0.161 0.000 0.978 65 G HN 0.834 nan 8.290 nan 0.000 0.498 66 E N -1.085 119.085 120.200 -0.050 0.000 2.335 66 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 66 E C -1.431 175.265 176.600 0.159 0.000 0.918 66 E CA -0.584 55.889 56.400 0.122 0.000 0.765 66 E CB 1.498 31.266 29.700 0.112 0.000 1.218 66 E HN 0.555 nan 8.360 nan 0.000 0.425 67 N N 3.996 122.774 118.700 0.131 0.000 2.342 67 N HA 0.523 5.263 4.740 -0.000 0.000 0.293 67 N C -0.983 174.567 175.510 0.066 0.000 1.026 67 N CA -0.504 52.423 53.050 -0.205 0.000 0.857 67 N CB 1.634 39.342 38.487 -1.298 0.000 1.256 67 N HN 0.282 nan 8.380 nan 0.000 0.484 68 I N 1.750 122.488 120.570 0.280 0.000 2.689 68 I HA 0.489 4.659 4.170 -0.000 0.000 0.299 68 I C -1.339 175.375 176.117 0.996 0.000 1.059 68 I CA -0.866 60.807 61.300 0.623 0.000 1.055 68 I CB 1.869 40.023 38.000 0.256 0.000 1.243 68 I HN 0.433 nan 8.210 nan 0.000 0.425 69 F N 6.378 126.849 119.950 0.870 0.000 2.578 69 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 69 F C -1.195 174.880 175.800 0.458 0.000 1.094 69 F CA -0.688 57.666 58.000 0.590 0.000 0.923 69 F CB 2.017 41.124 39.000 0.178 0.000 1.230 69 F HN 0.392 nan 8.300 nan 0.000 0.450 70 M N 5.426 124.628 119.600 -0.663 0.000 2.393 70 M HA 0.674 5.154 4.480 -0.000 0.000 0.299 70 M C -1.585 174.201 176.300 -0.856 0.000 1.103 70 M CA -0.185 54.733 55.300 -0.636 0.000 0.910 70 M CB 1.884 33.989 32.600 -0.824 0.000 1.659 70 M HN 0.738 nan 8.290 nan 0.000 0.445 71 S N 1.292 116.789 115.700 -0.338 0.000 2.588 71 S HA 0.534 5.004 4.470 -0.000 0.000 0.275 71 S C 0.105 174.761 174.600 0.093 0.000 1.130 71 S CA -0.197 57.938 58.200 -0.109 0.000 0.855 71 S CB 1.624 64.976 63.200 0.253 0.000 1.116 71 S HN 0.783 nan 8.310 nan 0.000 0.472 72 S N -0.219 115.527 115.700 0.076 0.000 2.548 72 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 72 S C 0.214 174.897 174.600 0.138 0.000 0.976 72 S CA -0.240 58.028 58.200 0.115 0.000 0.908 72 S CB -0.295 62.922 63.200 0.029 0.000 0.781 72 S HN 0.667 nan 8.310 nan 0.000 0.519 73 Q N 1.688 121.445 119.800 -0.072 0.000 2.387 73 Q HA 0.556 4.896 4.340 -0.000 0.000 0.273 73 Q C -3.014 172.397 176.000 -0.982 0.000 1.089 73 Q CA -2.502 53.029 55.803 -0.453 0.000 0.824 73 Q CB 1.752 30.207 28.738 -0.471 0.000 1.367 73 Q HN 0.156 nan 8.270 nan 0.000 0.443 74 P HA 0.384 nan 4.420 nan 0.000 0.276 74 P C -1.020 175.723 177.300 -0.930 0.000 1.244 74 P CA -0.134 62.266 63.100 -1.167 0.000 0.801 74 P CB 0.598 31.710 31.700 -0.979 0.000 1.006 75 F N 0.527 120.360 119.950 -0.196 0.000 2.588 75 F HA 0.419 4.946 4.527 -0.000 0.000 0.310 75 F C -1.830 173.810 175.800 -0.267 0.000 1.082 75 F CA -2.163 55.687 58.000 -0.250 0.000 0.929 75 F CB 1.241 40.036 39.000 -0.340 0.000 1.254 75 F HN 0.190 nan 8.300 nan 0.000 0.455 76 P HA -0.023 nan 4.420 nan 0.000 0.269 76 P C 0.445 177.702 177.300 -0.072 0.000 1.215 76 P CA -0.081 63.021 63.100 0.003 0.000 0.780 76 P CB 0.832 32.557 31.700 0.043 0.000 0.898 77 W N 1.191 122.495 121.300 0.006 0.000 2.325 77 W HA -0.235 4.425 4.660 -0.000 0.000 0.299 77 W C 2.777 179.225 176.519 -0.118 0.000 1.215 77 W CA 1.970 59.299 57.345 -0.027 0.000 1.244 77 W CB -0.699 28.844 29.460 0.139 0.000 1.140 77 W HN 0.441 nan 8.180 nan 0.000 0.523 78 S N -0.696 115.095 115.700 0.151 0.000 2.382 78 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 78 S C 2.005 176.536 174.600 -0.115 0.000 1.027 78 S CA 1.356 59.573 58.200 0.028 0.000 0.991 78 S CB -1.244 61.971 63.200 0.025 0.000 0.823 78 S HN 0.261 nan 8.310 nan 0.000 0.469 79 G N 0.959 109.649 108.800 -0.184 0.000 2.448 79 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.218 79 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.218 79 G C 1.386 175.902 174.900 -0.640 0.000 1.135 79 G CA 0.754 45.645 45.100 -0.348 0.000 0.784 79 G HN 0.480 nan 8.290 nan 0.000 0.543 80 V N 0.671 120.129 119.914 -0.761 0.000 2.358 80 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 80 V C 2.976 178.403 176.094 -1.112 0.000 1.047 80 V CA 1.391 62.916 62.300 -1.291 0.000 1.035 80 V CB -0.319 30.671 31.823 -1.387 0.000 0.658 80 V HN 0.239 nan 8.190 nan 0.000 0.452 81 V N -0.345 119.256 119.914 -0.522 0.000 2.358 81 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 81 V C 2.463 178.483 176.094 -0.124 0.000 1.047 81 V CA 2.060 64.232 62.300 -0.214 0.000 1.035 81 V CB -0.686 31.076 31.823 -0.101 0.000 0.658 81 V HN 0.528 nan 8.190 nan 0.000 0.452 82 Q N 0.685 120.369 119.800 -0.194 0.000 2.135 82 Q HA -0.165 4.174 4.340 -0.000 0.000 0.204 82 Q C 2.138 178.095 176.000 -0.071 0.000 0.981 82 Q CA 2.144 57.892 55.803 -0.091 0.000 0.856 82 Q CB -0.598 28.057 28.738 -0.139 0.000 0.902 82 Q HN 0.612 nan 8.270 nan 0.000 0.425 83 A N -0.621 121.999 122.820 -0.333 0.000 1.902 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 83 A C 1.752 179.307 177.584 -0.049 0.000 1.181 83 A CA 1.420 53.259 52.037 -0.330 0.000 0.623 83 A CB -1.085 17.457 19.000 -0.765 0.000 0.818 83 A HN 0.600 nan 8.150 nan 0.000 0.443 84 W N -1.326 119.959 121.300 -0.025 0.000 2.355 84 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 84 W C 2.215 178.867 176.519 0.221 0.000 1.206 84 W CA 0.940 58.358 57.345 0.122 0.000 1.284 84 W CB -1.564 28.003 29.460 0.179 0.000 1.145 84 W HN 0.581 nan 8.180 nan 0.000 0.502 85 Y N 2.055 122.560 120.300 0.340 0.000 2.207 85 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 85 Y C 1.841 177.871 175.900 0.216 0.000 1.156 85 Y CA 2.198 60.498 58.100 0.332 0.000 1.182 85 Y CB -0.530 38.058 38.460 0.214 0.000 0.979 85 Y HN -0.193 nan 8.280 nan 0.000 0.521 86 D N 0.293 120.804 120.400 0.185 0.000 2.378 86 D HA -0.133 4.507 4.640 -0.000 0.000 0.222 86 D C 1.557 177.846 176.300 -0.019 0.000 0.980 86 D CA 0.930 54.961 54.000 0.051 0.000 0.907 86 D CB -0.230 40.611 40.800 0.068 0.000 0.899 86 D HN 0.597 nan 8.370 nan 0.000 0.527 87 E N 0.292 120.512 120.200 0.034 0.000 2.401 87 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 87 E C 2.027 178.537 176.600 -0.150 0.000 1.023 87 E CA -0.080 56.340 56.400 0.034 0.000 0.859 87 E CB -0.005 29.803 29.700 0.180 0.000 0.780 87 E HN 0.368 nan 8.360 nan 0.000 0.523 88 I N 1.394 121.665 120.570 -0.498 0.000 2.399 88 I HA -0.336 3.834 4.170 -0.000 0.000 0.254 88 I C 1.673 177.653 176.117 -0.229 0.000 1.146 88 I CA 1.312 62.171 61.300 -0.734 0.000 1.412 88 I CB 0.039 37.367 38.000 -1.119 0.000 1.076 88 I HN 0.042 nan 8.210 nan 0.000 0.432 89 K N 0.516 120.839 120.400 -0.129 0.000 2.360 89 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 89 K C 0.501 177.100 176.600 -0.002 0.000 1.046 89 K CA 0.855 57.120 56.287 -0.038 0.000 0.940 89 K CB -0.133 32.360 32.500 -0.012 0.000 0.748 89 K HN 0.402 nan 8.250 nan 0.000 0.465 90 N N -0.176 118.534 118.700 0.017 0.000 2.401 90 N HA 0.081 4.821 4.740 -0.000 0.000 0.264 90 N C -1.226 174.348 175.510 0.106 0.000 1.238 90 N CA -0.090 52.991 53.050 0.051 0.000 0.889 90 N CB 0.414 38.938 38.487 0.062 0.000 1.196 90 N HN 0.012 nan 8.380 nan 0.000 0.511 91 F N 0.480 120.375 119.950 -0.092 0.000 2.551 91 F HA 0.579 5.106 4.527 -0.000 0.000 0.316 91 F C -1.093 174.682 175.800 -0.041 0.000 1.089 91 F CA -0.805 57.153 58.000 -0.070 0.000 0.915 91 F CB 1.552 40.458 39.000 -0.156 0.000 1.186 91 F HN -0.303 nan 8.300 nan 0.000 0.456 92 V N 6.477 125.901 119.914 -0.817 0.000 2.483 92 V HA 0.179 4.299 4.120 -0.000 0.000 0.297 92 V C -0.967 174.569 176.094 -0.930 0.000 1.027 92 V CA -0.964 60.972 62.300 -0.606 0.000 0.855 92 V CB 1.288 32.945 31.823 -0.277 0.000 0.995 92 V HN 0.739 nan 8.190 nan 0.000 0.424 93 Y N 4.229 124.156 120.300 -0.621 0.000 2.717 93 Y HA 0.364 4.914 4.550 -0.000 0.000 0.330 93 Y C 1.371 177.122 175.900 -0.248 0.000 1.217 93 Y CA 2.107 60.020 58.100 -0.311 0.000 1.506 93 Y CB 0.655 39.133 38.460 0.030 0.000 1.268 93 Y HN 0.984 nan 8.280 nan 0.000 0.561 94 G N 4.509 112.884 108.800 -0.709 0.000 2.317 94 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.227 94 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.227 94 G C 0.737 175.461 174.900 -0.294 0.000 1.042 94 G CA 0.359 45.207 45.100 -0.421 0.000 0.623 94 G HN 0.763 nan 8.290 nan 0.000 0.509 95 I N 0.970 121.351 120.570 -0.315 0.000 3.718 95 I HA 0.472 4.642 4.170 -0.000 0.000 0.297 95 I C 1.430 177.410 176.117 -0.228 0.000 1.220 95 I CA 2.215 63.379 61.300 -0.228 0.000 1.381 95 I CB 0.123 38.022 38.000 -0.168 0.000 1.238 95 I HN 1.665 nan 8.210 nan 0.000 0.448 96 G N 1.593 110.154 108.800 -0.398 0.000 2.516 96 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 96 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 96 G C 0.009 174.832 174.900 -0.128 0.000 1.165 96 G CA -0.016 44.956 45.100 -0.214 0.000 1.013 96 G HN 0.909 nan 8.290 nan 0.000 0.590 97 A N 0.693 123.544 122.820 0.051 0.000 2.515 97 A HA 0.538 4.858 4.320 -0.000 0.000 0.263 97 A C 0.485 178.070 177.584 0.001 0.000 1.096 97 A CA 1.726 53.804 52.037 0.069 0.000 0.769 97 A CB -0.111 18.938 19.000 0.082 0.000 1.040 97 A HN 1.177 nan 8.150 nan 0.000 0.505 98 K N 4.625 125.023 120.400 -0.004 0.000 2.613 98 K HA 0.489 4.809 4.320 -0.000 0.000 0.248 98 K C -3.051 173.552 176.600 0.006 0.000 0.959 98 K CA -1.832 54.446 56.287 -0.016 0.000 0.855 98 K CB 1.676 34.145 32.500 -0.051 0.000 1.143 98 K HN 0.357 nan 8.250 nan 0.000 0.437 99 P HA 0.034 nan 4.420 nan 0.000 0.268 99 P C -2.294 175.016 177.300 0.017 0.000 1.208 99 P CA -1.079 62.027 63.100 0.011 0.000 0.777 99 P CB 0.322 32.032 31.700 0.017 0.000 0.875 100 P HA -0.103 nan 4.420 nan 0.000 0.221 100 P C 1.271 178.586 177.300 0.025 0.000 1.145 100 P CA 1.632 64.740 63.100 0.013 0.000 0.795 100 P CB -0.220 31.483 31.700 0.005 0.000 0.775 101 G N -1.331 107.486 108.800 0.028 0.000 2.880 101 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.209 101 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.209 101 G C 0.372 175.301 174.900 0.049 0.000 1.157 101 G CA -0.012 45.110 45.100 0.035 0.000 0.779 101 G HN 0.194 nan 8.290 nan 0.000 0.539 102 S N 0.115 115.848 115.700 0.056 0.000 2.562 102 S HA 0.253 4.723 4.470 -0.000 0.000 0.281 102 S C 0.280 174.933 174.600 0.088 0.000 1.333 102 S CA -0.442 57.803 58.200 0.074 0.000 1.052 102 S CB 2.025 65.270 63.200 0.075 0.000 0.884 102 S HN 0.018 nan 8.310 nan 0.000 0.506 103 V N 4.572 124.549 119.914 0.105 0.000 2.427 103 V HA 0.138 4.258 4.120 -0.000 0.000 0.268 103 V C 0.934 177.110 176.094 0.136 0.000 1.046 103 V CA 0.106 62.471 62.300 0.109 0.000 0.970 103 V CB 0.071 31.980 31.823 0.144 0.000 1.001 103 V HN 0.877 nan 8.190 nan 0.000 0.476 104 I N 1.451 122.093 120.570 0.120 0.000 4.240 104 I HA 0.419 4.589 4.170 -0.000 0.000 0.331 104 I C 1.810 177.991 176.117 0.107 0.000 1.381 104 I CA 0.462 61.863 61.300 0.169 0.000 1.136 104 I CB 0.249 38.415 38.000 0.276 0.000 1.137 104 I HN 0.516 nan 8.210 nan 0.000 0.411 105 G N 1.166 109.945 108.800 -0.036 0.000 2.448 105 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 105 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 105 G C 1.185 175.933 174.900 -0.253 0.000 1.127 105 G CA 1.249 46.242 45.100 -0.179 0.000 0.766 105 G HN 0.552 nan 8.290 nan 0.000 0.552 106 H N -1.770 117.296 119.070 -0.008 0.000 2.363 106 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 106 H C 2.134 177.466 175.328 0.006 0.000 1.074 106 H CA 1.371 57.367 56.048 -0.087 0.000 1.354 106 H CB -0.285 29.474 29.762 -0.004 0.000 1.397 106 H HN 0.410 nan 8.280 nan 0.000 0.516 107 Y N 2.172 122.532 120.300 0.101 0.000 2.097 107 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 107 Y C 2.622 178.500 175.900 -0.037 0.000 1.152 107 Y CA 1.934 60.038 58.100 0.007 0.000 1.136 107 Y CB -0.830 37.531 38.460 -0.166 0.000 0.975 107 Y HN 0.269 nan 8.280 nan 0.000 0.498 108 T N -1.861 112.470 114.554 -0.372 0.000 2.881 108 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 108 T C 1.699 176.326 174.700 -0.121 0.000 1.068 108 T CA 1.426 63.302 62.100 -0.374 0.000 1.131 108 T CB -0.439 68.402 68.868 -0.044 0.000 0.871 108 T HN 0.418 nan 8.240 nan 0.000 0.479 109 Q N 1.053 120.716 119.800 -0.227 0.000 2.123 109 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 109 Q C 2.211 178.012 176.000 -0.331 0.000 0.966 109 Q CA 1.151 56.731 55.803 -0.371 0.000 0.845 109 Q CB -0.783 27.568 28.738 -0.645 0.000 0.907 109 Q HN 0.448 nan 8.270 nan 0.000 0.439 110 V N 0.244 120.062 119.914 -0.160 0.000 2.343 110 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 110 V C 1.930 178.132 176.094 0.181 0.000 1.051 110 V CA 1.734 64.128 62.300 0.156 0.000 1.036 110 V CB -0.387 31.620 31.823 0.306 0.000 0.654 110 V HN 0.516 nan 8.190 nan 0.000 0.451 111 V N -4.204 115.717 119.914 0.013 0.000 3.514 111 V HA 0.180 4.300 4.120 -0.000 0.000 0.301 111 V C 0.640 176.830 176.094 0.159 0.000 1.346 111 V CA -0.772 61.567 62.300 0.065 0.000 1.156 111 V CB -0.651 31.166 31.823 -0.010 0.000 1.029 111 V HN 0.588 nan 8.190 nan 0.000 0.428 112 W N 2.882 124.167 121.300 -0.025 0.000 2.489 112 W HA 0.114 4.774 4.660 -0.000 0.000 0.327 112 W C 1.504 178.052 176.519 0.049 0.000 1.436 112 W CA 0.072 57.425 57.345 0.013 0.000 1.315 112 W CB 0.490 29.883 29.460 -0.112 0.000 1.373 112 W HN 0.727 nan 8.180 nan 0.000 0.557 113 Y N 4.274 124.363 120.300 -0.352 0.000 2.151 113 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 113 Y C 1.858 177.746 175.900 -0.019 0.000 1.166 113 Y CA 2.307 60.312 58.100 -0.158 0.000 1.163 113 Y CB -0.734 37.610 38.460 -0.194 0.000 0.974 113 Y HN 0.279 nan 8.280 nan 0.000 0.511 114 K N 1.141 120.905 120.400 -1.061 0.000 2.361 114 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 114 K C 0.069 176.688 176.600 0.032 0.000 1.039 114 K CA 0.471 56.424 56.287 -0.556 0.000 1.001 114 K CB -0.203 31.848 32.500 -0.749 0.000 0.795 114 K HN 0.275 nan 8.250 nan 0.000 0.495 115 S N 1.518 117.320 115.700 0.170 0.000 2.437 115 S HA 0.032 4.502 4.470 -0.000 0.000 0.304 115 S C 0.101 174.777 174.600 0.127 0.000 1.167 115 S CA -0.250 58.034 58.200 0.141 0.000 1.106 115 S CB -0.221 63.096 63.200 0.195 0.000 1.099 115 S HN 0.566 nan 8.310 nan 0.000 0.524 116 H N 1.138 120.215 119.070 0.012 0.000 2.755 116 H HA 0.529 5.085 4.556 -0.000 0.000 0.273 116 H C -0.217 175.090 175.328 -0.035 0.000 1.055 116 H CA -0.481 55.566 56.048 -0.001 0.000 1.191 116 H CB 0.042 29.800 29.762 -0.006 0.000 1.536 116 H HN 0.381 nan 8.280 nan 0.000 0.529 117 L N 1.617 122.614 121.223 -0.377 0.000 2.365 117 L HA 0.509 4.848 4.340 -0.000 0.000 0.273 117 L C -0.984 175.683 176.870 -0.339 0.000 1.000 117 L CA -0.958 53.683 54.840 -0.332 0.000 0.819 117 L CB 2.822 44.637 42.059 -0.406 0.000 1.284 117 L HN 0.254 nan 8.230 nan 0.000 0.418 118 I N 1.151 121.473 120.570 -0.413 0.000 2.722 118 I HA 0.796 4.965 4.170 -0.000 0.000 0.295 118 I C -0.856 174.738 176.117 -0.872 0.000 1.161 118 I CA -0.212 60.721 61.300 -0.612 0.000 1.032 118 I CB 2.330 39.942 38.000 -0.647 0.000 1.244 118 I HN 0.671 nan 8.210 nan 0.000 0.421 119 G N 5.675 113.934 108.800 -0.902 0.000 2.719 119 G HA2 0.674 4.634 3.960 -0.000 0.000 0.298 119 G HA3 0.674 4.634 3.960 -0.000 0.000 0.298 119 G C -1.787 172.739 174.900 -0.624 0.000 1.411 119 G CA -0.344 44.026 45.100 -1.217 0.000 0.991 119 G HN 0.728 nan 8.290 nan 0.000 0.509 120 c N 0.030 118.397 118.600 -0.388 0.000 3.171 120 c HA 1.027 5.597 4.570 -0.000 0.000 0.308 120 c C 0.193 174.510 174.090 0.378 0.000 1.334 120 c CA -0.283 56.098 56.329 0.086 0.000 1.473 120 c CB 1.354 43.820 42.510 -0.073 0.000 1.866 120 c HN 1.367 nan 8.230 nan 0.000 0.465 121 A N 1.008 124.130 122.820 0.505 0.000 2.604 121 A HA 0.939 5.259 4.320 -0.000 0.000 0.295 121 A C -0.727 177.239 177.584 0.636 0.000 1.067 121 A CA -0.130 52.215 52.037 0.514 0.000 0.683 121 A CB 1.369 20.565 19.000 0.326 0.000 1.281 121 A HN 1.603 nan 8.150 nan 0.000 0.407 122 S N -0.040 115.913 115.700 0.420 0.000 2.599 122 S HA 0.936 5.406 4.470 -0.000 0.000 0.294 122 S C -0.461 174.106 174.600 -0.055 0.000 1.094 122 S CA -0.120 58.127 58.200 0.078 0.000 0.931 122 S CB 1.937 65.047 63.200 -0.150 0.000 1.093 122 S HN 2.379 nan 8.310 nan 0.000 0.488 123 A N 1.401 124.107 122.820 -0.190 0.000 2.398 123 A HA 0.684 5.004 4.320 -0.000 0.000 0.301 123 A C -0.642 176.807 177.584 -0.225 0.000 1.041 123 A CA -0.822 51.124 52.037 -0.153 0.000 0.711 123 A CB 1.286 20.217 19.000 -0.115 0.000 1.240 123 A HN 0.877 nan 8.150 nan 0.000 0.420 124 K N 2.592 122.874 120.400 -0.197 0.000 2.219 124 K HA 0.311 4.631 4.320 -0.000 0.000 0.280 124 K C 0.193 176.594 176.600 -0.331 0.000 1.104 124 K CA -0.469 55.618 56.287 -0.333 0.000 0.925 124 K CB -0.086 32.296 32.500 -0.196 0.000 1.261 124 K HN 0.719 nan 8.250 nan 0.000 0.445 125 c N 1.966 120.342 118.600 -0.375 0.000 2.467 125 c HA 0.028 4.598 4.570 -0.000 0.000 0.279 125 c C 1.035 174.967 174.090 -0.263 0.000 1.347 125 c CA 0.329 56.499 56.329 -0.265 0.000 1.748 125 c CB -0.915 41.462 42.510 -0.221 0.000 1.977 125 c HN 0.921 nan 8.230 nan 0.000 0.501 126 S N -1.216 114.259 115.700 -0.374 0.000 2.661 126 S HA 0.259 4.729 4.470 -0.000 0.000 0.268 126 S C 0.520 174.878 174.600 -0.402 0.000 1.162 126 S CA 0.371 58.395 58.200 -0.293 0.000 0.817 126 S CB 0.605 63.689 63.200 -0.194 0.000 1.141 126 S HN 0.367 nan 8.310 nan 0.000 0.477 127 S N 0.393 115.970 115.700 -0.204 0.000 2.500 127 S HA -0.016 4.454 4.470 -0.000 0.000 0.239 127 S C 1.227 175.824 174.600 -0.005 0.000 0.989 127 S CA 1.130 59.282 58.200 -0.079 0.000 0.951 127 S CB -0.862 62.328 63.200 -0.017 0.000 0.759 127 S HN 1.621 nan 8.310 nan 0.000 0.523 128 S N -0.423 115.218 115.700 -0.098 0.000 2.749 128 S HA 0.433 4.903 4.470 -0.000 0.000 0.246 128 S C -0.147 174.408 174.600 -0.075 0.000 1.023 128 S CA -0.753 57.432 58.200 -0.025 0.000 1.012 128 S CB -0.027 63.153 63.200 -0.034 0.000 0.942 128 S HN 0.450 nan 8.310 nan 0.000 0.531 129 K N 0.743 120.987 120.400 -0.259 0.000 2.731 129 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 129 K C -2.244 174.070 176.600 -0.477 0.000 1.032 129 K CA -0.390 55.744 56.287 -0.255 0.000 0.983 129 K CB 1.001 33.371 32.500 -0.217 0.000 1.248 129 K HN 0.245 nan 8.250 nan 0.000 0.484 130 Y N 3.607 123.834 120.300 -0.122 0.000 2.328 130 Y HA 0.436 4.986 4.550 -0.000 0.000 0.336 130 Y C -0.356 175.429 175.900 -0.192 0.000 0.960 130 Y CA -0.829 57.168 58.100 -0.172 0.000 1.134 130 Y CB 1.717 40.141 38.460 -0.059 0.000 1.166 130 Y HN 0.307 nan 8.280 nan 0.000 0.464 131 L N 4.672 125.759 121.223 -0.227 0.000 2.341 131 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 131 L C -1.636 175.112 176.870 -0.204 0.000 1.005 131 L CA -0.913 53.890 54.840 -0.062 0.000 0.818 131 L CB 1.483 43.540 42.059 -0.003 0.000 1.259 131 L HN 0.653 nan 8.230 nan 0.000 0.418 132 Y N 2.908 123.394 120.300 0.309 0.000 2.391 132 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 132 Y C -0.334 175.964 175.900 0.662 0.000 0.965 132 Y CA -0.852 57.475 58.100 0.378 0.000 1.067 132 Y CB 2.247 40.769 38.460 0.104 0.000 1.199 132 Y HN 0.094 nan 8.280 nan 0.000 0.450 133 V N 2.862 123.295 119.914 0.864 0.000 2.525 133 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 133 V C -0.755 175.745 176.094 0.676 0.000 1.034 133 V CA -0.812 61.919 62.300 0.718 0.000 0.863 133 V CB 1.563 33.714 31.823 0.547 0.000 0.999 133 V HN 0.912 nan 8.190 nan 0.000 0.423 134 c N 4.404 123.346 118.600 0.570 0.000 2.417 134 c HA 0.664 5.234 4.570 -0.000 0.000 0.324 134 c C -0.009 174.078 174.090 -0.004 0.000 1.240 134 c CA -0.637 55.819 56.329 0.212 0.000 1.632 134 c CB 1.392 44.044 42.510 0.236 0.000 2.241 134 c HN 0.881 nan 8.230 nan 0.000 0.499 135 Q N 1.209 120.854 119.800 -0.257 0.000 2.342 135 Q HA 0.555 4.895 4.340 -0.000 0.000 0.267 135 Q C -1.841 173.887 176.000 -0.453 0.000 1.038 135 Q CA -0.455 55.225 55.803 -0.205 0.000 0.832 135 Q CB 2.361 31.023 28.738 -0.127 0.000 1.323 135 Q HN 0.698 nan 8.270 nan 0.000 0.448 136 Y N 0.478 120.665 120.300 -0.189 0.000 2.329 136 Y HA 0.420 4.970 4.550 -0.000 0.000 0.328 136 Y C -0.667 175.098 175.900 -0.225 0.000 0.992 136 Y CA -0.817 57.160 58.100 -0.206 0.000 1.151 136 Y CB 1.408 39.766 38.460 -0.170 0.000 1.150 136 Y HN 0.581 nan 8.280 nan 0.000 0.450 137 c N 4.687 123.198 118.600 -0.148 0.000 2.441 137 c HA 0.579 5.149 4.570 -0.000 0.000 0.318 137 c C -2.358 171.567 174.090 -0.275 0.000 1.222 137 c CA -2.120 54.086 56.329 -0.205 0.000 1.474 137 c CB 1.735 44.092 42.510 -0.254 0.000 2.125 137 c HN 0.507 nan 8.230 nan 0.000 0.479 138 P HA 0.196 nan 4.420 nan 0.000 0.270 138 P C -0.192 177.032 177.300 -0.126 0.000 1.227 138 P CA 0.236 63.267 63.100 -0.114 0.000 0.788 138 P CB 0.421 32.095 31.700 -0.042 0.000 0.926 139 A N 1.926 124.641 122.820 -0.176 0.000 2.540 139 A HA 0.442 4.761 4.320 -0.000 0.000 0.239 139 A C 1.053 178.326 177.584 -0.518 0.000 1.061 139 A CA 0.625 52.493 52.037 -0.281 0.000 0.758 139 A CB -0.758 18.078 19.000 -0.273 0.000 0.991 139 A HN 0.608 nan 8.150 nan 0.000 0.502 140 G N 0.355 108.682 108.800 -0.788 0.000 2.563 140 G HA2 0.410 4.370 3.960 -0.000 0.000 0.283 140 G HA3 0.410 4.370 3.960 -0.000 0.000 0.283 140 G C 0.312 174.327 174.900 -1.476 0.000 1.309 140 G CA 0.081 44.118 45.100 -1.772 0.000 1.022 140 G HN 1.043 nan 8.290 nan 0.000 0.501 141 N N -1.919 115.540 118.700 -2.068 0.000 2.863 141 N HA -0.164 4.576 4.740 -0.000 0.000 0.245 141 N C 0.818 176.002 175.510 -0.544 0.000 1.001 141 N CA 1.321 53.794 53.050 -0.961 0.000 0.901 141 N CB -0.761 37.400 38.487 -0.545 0.000 1.124 141 N HN 0.357 nan 8.380 nan 0.000 0.582 142 I N -0.154 120.082 120.570 -0.557 0.000 4.791 142 I HA 0.075 4.245 4.170 -0.000 0.000 0.235 142 I C 0.957 177.100 176.117 0.044 0.000 1.007 142 I CA 0.164 61.344 61.300 -0.200 0.000 1.764 142 I CB -0.177 37.695 38.000 -0.213 0.000 1.526 142 I HN -0.095 nan 8.210 nan 0.000 0.462 143 R N 2.165 122.765 120.500 0.167 0.000 4.138 143 R HA 0.358 4.698 4.340 -0.000 0.000 0.206 143 R C -0.093 176.455 176.300 0.414 0.000 1.667 143 R CA 0.085 56.337 56.100 0.254 0.000 1.481 143 R CB -0.527 29.908 30.300 0.224 0.000 1.388 143 R HN 0.709 nan 8.270 nan 0.000 0.776 144 G N -0.116 108.911 108.800 0.379 0.000 2.767 144 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.228 144 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.228 144 G C -0.362 174.694 174.900 0.261 0.000 1.271 144 G CA -0.231 45.049 45.100 0.300 0.000 1.029 144 G HN 0.350 nan 8.290 nan 0.000 0.543 145 S N -1.352 114.496 115.700 0.247 0.000 3.162 145 S HA -0.216 4.254 4.470 -0.000 0.000 0.840 145 S C 1.279 176.040 174.600 0.268 0.000 0.985 145 S CA 0.652 58.957 58.200 0.175 0.000 1.295 145 S CB -0.669 62.560 63.200 0.049 0.000 1.006 145 S HN 1.540 nan 8.310 nan 0.000 0.370 146 I N 4.628 125.351 120.570 0.254 0.000 2.700 146 I HA -0.078 4.092 4.170 -0.000 0.000 0.261 146 I C 2.012 178.302 176.117 0.289 0.000 1.219 146 I CA 1.731 63.215 61.300 0.306 0.000 1.463 146 I CB -0.419 37.684 38.000 0.170 0.000 1.092 146 I HN 0.826 nan 8.210 nan 0.000 0.452 147 A N -0.351 122.552 122.820 0.139 0.000 2.067 147 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 147 A C 1.259 178.738 177.584 -0.175 0.000 1.156 147 A CA 1.355 53.406 52.037 0.024 0.000 0.683 147 A CB -0.491 18.440 19.000 -0.115 0.000 0.808 147 A HN 0.483 nan 8.150 nan 0.000 0.455 148 T N -3.000 111.419 114.554 -0.226 0.000 3.226 148 T HA 0.446 4.796 4.350 -0.000 0.000 0.378 148 T C -2.179 172.344 174.700 -0.295 0.000 1.380 148 T CA -1.366 60.427 62.100 -0.512 0.000 1.396 148 T CB 1.558 70.099 68.868 -0.545 0.000 1.044 148 T HN 0.106 nan 8.240 nan 0.000 0.586 149 P HA 0.059 nan 4.420 nan 0.000 0.237 149 P C -0.313 176.790 177.300 -0.328 0.000 1.178 149 P CA 0.570 63.480 63.100 -0.317 0.000 0.766 149 P CB -0.341 31.366 31.700 0.011 0.000 0.876 150 Y N -2.886 117.355 120.300 -0.097 0.000 2.655 150 Y HA 0.670 5.219 4.550 -0.000 0.000 0.336 150 Y C -0.378 175.481 175.900 -0.068 0.000 1.154 150 Y CA -2.317 55.701 58.100 -0.136 0.000 1.055 150 Y CB 0.618 39.079 38.460 0.001 0.000 1.295 150 Y HN -0.431 nan 8.280 nan 0.000 0.465 151 K N 1.960 122.367 120.400 0.013 0.000 2.276 151 K HA 0.445 4.765 4.320 -0.000 0.000 0.285 151 K C -0.406 176.302 176.600 0.180 0.000 1.062 151 K CA -0.291 56.008 56.287 0.020 0.000 0.918 151 K CB 0.635 33.074 32.500 -0.101 0.000 1.055 151 K HN 0.826 nan 8.250 nan 0.000 0.477 152 S N 2.379 118.162 115.700 0.139 0.000 2.565 152 S HA 0.743 5.213 4.470 -0.000 0.000 0.276 152 S C 0.391 175.016 174.600 0.041 0.000 1.326 152 S CA -0.061 58.176 58.200 0.062 0.000 1.045 152 S CB 1.334 64.449 63.200 -0.141 0.000 0.918 152 S HN 0.910 nan 8.310 nan 0.000 0.505 153 G N 1.204 110.020 108.800 0.027 0.000 2.341 153 G HA2 0.407 4.367 3.960 -0.000 0.000 0.293 153 G HA3 0.407 4.367 3.960 -0.000 0.000 0.293 153 G C -3.681 171.221 174.900 0.004 0.000 1.298 153 G CA -1.049 44.059 45.100 0.012 0.000 0.868 153 G HN 0.581 nan 8.290 nan 0.000 0.540 154 P HA 0.301 nan 4.420 nan 0.000 0.265 154 P C -2.401 174.895 177.300 -0.007 0.000 1.193 154 P CA -0.632 62.466 63.100 -0.004 0.000 0.765 154 P CB 0.123 31.823 31.700 -0.001 0.000 0.823 155 P HA -0.079 nan 4.420 nan 0.000 0.264 155 P C -0.028 177.267 177.300 -0.008 0.000 1.183 155 P CA 0.449 63.538 63.100 -0.018 0.000 0.763 155 P CB -0.089 31.599 31.700 -0.021 0.000 0.807 156 c N 1.954 120.550 118.600 -0.006 0.000 4.326 156 c HA -0.182 4.388 4.570 -0.000 0.000 0.284 156 c C 2.143 176.236 174.090 0.004 0.000 1.419 156 c CA 0.687 57.017 56.329 0.001 0.000 1.920 156 c CB -2.739 39.771 42.510 0.000 0.000 1.306 156 c HN 0.740 nan 8.230 nan 0.000 0.786 157 A N -0.190 122.632 122.820 0.004 0.000 2.024 157 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 157 A C 1.630 179.220 177.584 0.009 0.000 1.164 157 A CA 2.237 54.277 52.037 0.005 0.000 0.643 157 A CB -0.213 18.789 19.000 0.004 0.000 0.806 157 A HN 0.712 nan 8.150 nan 0.000 0.451 158 D N -1.396 119.011 120.400 0.012 0.000 2.340 158 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 158 D C 0.446 176.759 176.300 0.022 0.000 1.081 158 D CA 0.817 54.827 54.000 0.017 0.000 0.842 158 D CB -0.009 40.801 40.800 0.017 0.000 0.934 158 D HN 0.585 nan 8.370 nan 0.000 0.511 159 c N -1.159 117.451 118.600 0.017 0.000 3.181 159 c HA 0.335 4.905 4.570 -0.000 0.000 0.216 159 c C -1.831 172.266 174.090 0.011 0.000 1.834 159 c CA -1.224 55.114 56.329 0.015 0.000 1.208 159 c CB 0.459 42.977 42.510 0.013 0.000 2.103 159 c HN -0.105 nan 8.230 nan 0.000 0.579 160 P HA 0.004 nan 4.420 nan 0.000 0.226 160 P C 1.014 178.318 177.300 0.007 0.000 1.153 160 P CA 1.340 64.445 63.100 0.008 0.000 0.777 160 P CB 0.153 31.857 31.700 0.007 0.000 0.794 161 S N -1.129 114.576 115.700 0.008 0.000 2.602 161 S HA 0.482 4.952 4.470 -0.000 0.000 0.240 161 S C 0.774 175.377 174.600 0.005 0.000 0.992 161 S CA -0.038 58.166 58.200 0.007 0.000 0.971 161 S CB 0.327 63.532 63.200 0.009 0.000 0.855 161 S HN 0.161 nan 8.310 nan 0.000 0.481 162 A N 0.999 123.821 122.820 0.004 0.000 3.453 162 A HA 0.534 4.854 4.320 -0.000 0.000 0.262 162 A C -0.495 177.090 177.584 0.001 0.000 1.026 162 A CA -0.437 51.601 52.037 0.001 0.000 0.938 162 A CB -0.178 18.822 19.000 -0.001 0.000 1.246 162 A HN 0.388 nan 8.150 nan 0.000 0.546 163 c N 1.274 119.875 118.600 0.002 0.000 2.446 163 c HA 0.761 5.331 4.570 -0.000 0.000 0.329 163 c C -1.209 172.882 174.090 0.002 0.000 1.166 163 c CA -0.179 56.151 56.329 0.002 0.000 1.341 163 c CB 0.550 43.062 42.510 0.002 0.000 1.970 163 c HN 0.604 nan 8.230 nan 0.000 0.452 164 V N 7.428 127.344 119.914 0.003 0.000 2.482 164 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 164 V C -0.152 175.944 176.094 0.003 0.000 1.026 164 V CA -0.452 61.850 62.300 0.003 0.000 0.856 164 V CB 1.593 33.419 31.823 0.005 0.000 1.001 164 V HN 0.953 nan 8.190 nan 0.000 0.424 165 N N 4.560 123.261 118.700 0.001 0.000 2.725 165 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 165 N C 0.865 176.373 175.510 -0.004 0.000 1.031 165 N CA 1.185 54.235 53.050 -0.001 0.000 0.720 165 N CB -0.652 37.836 38.487 0.001 0.000 0.930 165 N HN 0.943 nan 8.380 nan 0.000 0.543 166 R N -3.618 116.878 120.500 -0.006 0.000 3.840 166 R HA -0.195 4.145 4.340 -0.000 0.000 0.464 166 R C -0.232 176.061 176.300 -0.012 0.000 0.986 166 R CA 1.334 57.427 56.100 -0.012 0.000 1.305 166 R CB -1.338 28.950 30.300 -0.020 0.000 1.950 166 R HN 0.390 nan 8.270 nan 0.000 0.526 167 L N 0.291 121.513 121.223 -0.002 0.000 2.342 167 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 167 L C 0.473 177.348 176.870 0.009 0.000 1.008 167 L CA -1.070 53.773 54.840 0.005 0.000 0.818 167 L CB 1.981 44.050 42.059 0.016 0.000 1.296 167 L HN -0.017 nan 8.230 nan 0.000 0.427 168 c N 0.686 119.294 118.600 0.014 0.000 2.536 168 c HA 0.332 4.902 4.570 -0.000 0.000 0.396 168 c C 1.506 175.594 174.090 -0.002 0.000 1.279 168 c CA -0.283 56.052 56.329 0.009 0.000 2.148 168 c CB 0.643 43.165 42.510 0.019 0.000 2.584 168 c HN 0.915 nan 8.230 nan 0.000 0.579 169 T N -1.511 113.035 114.554 -0.013 0.000 3.182 169 T HA 0.088 4.438 4.350 -0.000 0.000 0.277 169 T C 0.132 174.799 174.700 -0.055 0.000 1.013 169 T CA -0.262 61.820 62.100 -0.029 0.000 0.900 169 T CB -0.567 68.293 68.868 -0.013 0.000 1.098 169 T HN 0.773 nan 8.240 nan 0.000 0.543 170 N N 1.333 119.999 118.700 -0.056 0.000 2.818 170 N HA 0.299 5.039 4.740 -0.000 0.000 0.301 170 N C -3.252 172.209 175.510 -0.082 0.000 1.821 170 N CA -1.992 51.024 53.050 -0.058 0.000 0.930 170 N CB 0.916 39.392 38.487 -0.019 0.000 1.263 170 N HN 0.221 nan 8.380 nan 0.000 0.487 171 P HA 0.032 nan 4.420 nan 0.000 0.271 171 P C 0.143 177.383 177.300 -0.100 0.000 1.218 171 P CA -0.369 62.607 63.100 -0.206 0.000 0.780 171 P CB 1.077 32.420 31.700 -0.595 0.000 0.901 172 c N 4.366 122.955 118.600 -0.019 0.000 2.576 172 c HA 0.147 4.717 4.570 -0.000 0.000 0.401 172 c C 1.754 175.850 174.090 0.011 0.000 1.314 172 c CA -0.301 56.044 56.329 0.025 0.000 1.855 172 c CB -1.691 40.874 42.510 0.092 0.000 2.537 172 c HN 0.473 nan 8.230 nan 0.000 0.578 173 N N 3.117 121.784 118.700 -0.056 0.000 2.422 173 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 173 N C -0.188 175.266 175.510 -0.094 0.000 1.080 173 N CA 0.431 53.429 53.050 -0.086 0.000 0.893 173 N CB 0.010 38.410 38.487 -0.146 0.000 0.973 173 N HN 0.713 nan 8.380 nan 0.000 0.456 174 Y N 1.560 121.874 120.300 0.022 0.000 2.426 174 Y HA 0.062 4.612 4.550 -0.000 0.000 0.344 174 Y C 0.844 176.762 175.900 0.029 0.000 1.256 174 Y CA 0.043 58.159 58.100 0.026 0.000 1.451 174 Y CB 0.320 38.810 38.460 0.049 0.000 1.342 174 Y HN -0.108 nan 8.280 nan 0.000 0.600 175 N N 1.462 120.300 118.700 0.229 0.000 2.399 175 N HA 0.235 4.975 4.740 -0.000 0.000 0.284 175 N C -1.587 173.971 175.510 0.080 0.000 1.025 175 N CA -0.709 52.411 53.050 0.115 0.000 0.885 175 N CB 0.417 38.941 38.487 0.061 0.000 1.339 175 N HN 0.540 nan 8.380 nan 0.000 0.487 176 N N 1.897 120.638 118.700 0.068 0.000 2.497 176 N HA 0.040 4.779 4.740 -0.000 0.000 0.268 176 N C 0.005 175.496 175.510 -0.031 0.000 1.171 176 N CA 0.071 53.146 53.050 0.041 0.000 0.948 176 N CB 0.957 39.490 38.487 0.077 0.000 1.069 176 N HN 0.591 nan 8.380 nan 0.000 0.460 177 D N 0.965 121.280 120.400 -0.143 0.000 2.323 177 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 177 D C -0.151 175.794 176.300 -0.592 0.000 0.973 177 D CA 1.027 54.782 54.000 -0.408 0.000 0.874 177 D CB 0.222 40.669 40.800 -0.588 0.000 0.930 177 D HN 0.355 nan 8.370 nan 0.000 0.521 178 F N -0.746 119.254 119.950 0.082 0.000 2.577 178 F HA 0.226 4.753 4.527 -0.000 0.000 0.318 178 F C 1.380 177.221 175.800 0.068 0.000 1.065 178 F CA -1.052 56.993 58.000 0.076 0.000 0.929 178 F CB 1.634 40.697 39.000 0.104 0.000 1.237 178 F HN -0.418 nan 8.300 nan 0.000 0.468 179 S N 0.634 116.499 115.700 0.275 0.000 2.481 179 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 179 S C 1.005 175.692 174.600 0.146 0.000 0.996 179 S CA 1.289 59.591 58.200 0.170 0.000 0.942 179 S CB -0.537 62.740 63.200 0.129 0.000 0.768 179 S HN 0.668 nan 8.310 nan 0.000 0.520 180 N N 0.167 118.963 118.700 0.161 0.000 2.321 180 N HA 0.176 4.916 4.740 -0.000 0.000 0.242 180 N C 0.855 176.431 175.510 0.109 0.000 1.141 180 N CA -0.199 52.913 53.050 0.104 0.000 0.864 180 N CB -1.441 37.083 38.487 0.060 0.000 1.100 180 N HN 0.211 nan 8.380 nan 0.000 0.510 181 c N 0.401 119.087 118.600 0.144 0.000 2.435 181 c HA 0.009 4.579 4.570 -0.000 0.000 0.279 181 c C 2.499 176.615 174.090 0.042 0.000 1.321 181 c CA 0.666 57.067 56.329 0.119 0.000 1.752 181 c CB -0.658 41.934 42.510 0.136 0.000 1.959 181 c HN 0.603 nan 8.230 nan 0.000 0.500 182 K N 0.623 121.046 120.400 0.039 0.000 2.026 182 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 182 K C 2.311 178.908 176.600 -0.006 0.000 1.048 182 K CA 1.752 58.045 56.287 0.010 0.000 0.929 182 K CB -0.341 32.169 32.500 0.017 0.000 0.713 182 K HN 0.406 nan 8.250 nan 0.000 0.439 183 S N 0.533 116.236 115.700 0.004 0.000 2.382 183 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 183 S C 1.942 176.528 174.600 -0.023 0.000 1.027 183 S CA 0.969 59.166 58.200 -0.006 0.000 0.991 183 S CB -0.216 62.986 63.200 0.004 0.000 0.823 183 S HN 0.341 nan 8.310 nan 0.000 0.469 184 L N 0.959 122.168 121.223 -0.023 0.000 2.056 184 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 184 L C 2.990 179.790 176.870 -0.118 0.000 1.078 184 L CA 1.193 55.993 54.840 -0.066 0.000 0.749 184 L CB -0.724 41.299 42.059 -0.060 0.000 0.901 184 L HN 0.423 nan 8.230 nan 0.000 0.433 185 A N -0.239 122.519 122.820 -0.103 0.000 1.877 185 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 185 A C 2.377 179.906 177.584 -0.093 0.000 1.186 185 A CA 1.568 53.531 52.037 -0.122 0.000 0.620 185 A CB -0.378 18.555 19.000 -0.112 0.000 0.822 185 A HN 0.214 nan 8.150 nan 0.000 0.443 186 K N -0.115 120.248 120.400 -0.061 0.000 2.009 186 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 186 K C 2.092 178.662 176.600 -0.051 0.000 1.049 186 K CA 1.922 58.182 56.287 -0.045 0.000 0.929 186 K CB -0.305 32.177 32.500 -0.030 0.000 0.714 186 K HN 0.495 nan 8.250 nan 0.000 0.440 187 K N 0.457 120.826 120.400 -0.053 0.000 2.057 187 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 187 K C 2.159 178.720 176.600 -0.065 0.000 1.049 187 K CA 1.804 58.062 56.287 -0.050 0.000 0.931 187 K CB -0.091 32.383 32.500 -0.043 0.000 0.714 187 K HN 0.178 nan 8.250 nan 0.000 0.440 188 S N 0.109 115.752 115.700 -0.095 0.000 2.524 188 S HA 0.084 4.554 4.470 -0.000 0.000 0.216 188 S C 0.336 174.871 174.600 -0.108 0.000 0.987 188 S CA -0.030 58.100 58.200 -0.116 0.000 0.909 188 S CB 0.156 63.244 63.200 -0.188 0.000 0.781 188 S HN 0.092 nan 8.310 nan 0.000 0.521 189 K N -0.198 120.143 120.400 -0.097 0.000 3.020 189 K HA -0.178 4.142 4.320 -0.000 0.000 0.266 189 K C 0.233 176.762 176.600 -0.119 0.000 1.067 189 K CA 0.688 56.921 56.287 -0.090 0.000 0.780 189 K CB -3.153 29.305 32.500 -0.070 0.000 1.220 189 K HN 0.577 nan 8.250 nan 0.000 0.483 190 c N -0.827 117.677 118.600 -0.161 0.000 4.268 190 c HA -0.230 4.340 4.570 -0.000 0.000 0.299 190 c C 1.643 175.636 174.090 -0.162 0.000 1.429 190 c CA 1.218 57.423 56.329 -0.208 0.000 2.018 190 c CB -2.214 40.128 42.510 -0.280 0.000 1.277 190 c HN 0.697 nan 8.230 nan 0.000 0.767 191 Q N -1.043 118.675 119.800 -0.137 0.000 2.396 191 Q HA 0.017 4.357 4.340 -0.000 0.000 0.209 191 Q C 0.875 176.817 176.000 -0.097 0.000 0.906 191 Q CA 0.614 56.361 55.803 -0.093 0.000 0.927 191 Q CB 0.302 28.998 28.738 -0.071 0.000 1.069 191 Q HN 0.794 nan 8.270 nan 0.000 0.523 192 T N 1.015 115.468 114.554 -0.167 0.000 2.780 192 T HA 0.043 4.393 4.350 -0.000 0.000 0.294 192 T C 0.683 175.274 174.700 -0.182 0.000 0.949 192 T CA -0.243 61.738 62.100 -0.197 0.000 1.074 192 T CB 1.478 70.120 68.868 -0.377 0.000 0.910 192 T HN 0.101 nan 8.240 nan 0.000 0.501 193 E N 2.830 123.002 120.200 -0.046 0.000 2.097 193 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 193 E C 1.890 178.539 176.600 0.082 0.000 1.000 193 E CA 1.801 58.221 56.400 0.034 0.000 0.804 193 E CB -0.017 29.731 29.700 0.081 0.000 0.740 193 E HN 0.909 nan 8.360 nan 0.000 0.454 194 W N 0.137 121.466 121.300 0.048 0.000 2.402 194 W HA -0.083 4.577 4.660 -0.000 0.000 0.286 194 W C 1.499 178.066 176.519 0.080 0.000 1.221 194 W CA 0.532 57.914 57.345 0.063 0.000 1.257 194 W CB -0.667 28.831 29.460 0.062 0.000 1.120 194 W HN 0.003 nan 8.180 nan 0.000 0.551 195 I N 1.843 122.036 120.570 -0.628 0.000 2.315 195 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 195 I C 2.549 178.565 176.117 -0.169 0.000 1.117 195 I CA 1.601 62.533 61.300 -0.613 0.000 1.404 195 I CB -0.444 37.058 38.000 -0.831 0.000 1.071 195 I HN -0.076 nan 8.210 nan 0.000 0.419 196 K N 0.821 121.165 120.400 -0.093 0.000 2.097 196 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 196 K C 2.163 178.861 176.600 0.164 0.000 1.050 196 K CA 1.194 57.530 56.287 0.081 0.000 0.938 196 K CB -0.119 32.491 32.500 0.183 0.000 0.718 196 K HN 0.197 nan 8.250 nan 0.000 0.442 197 K N 1.175 121.655 120.400 0.134 0.000 2.057 197 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 197 K C 1.514 178.186 176.600 0.120 0.000 1.050 197 K CA 1.276 57.637 56.287 0.124 0.000 0.935 197 K CB 0.289 32.883 32.500 0.155 0.000 0.715 197 K HN -0.097 nan 8.250 nan 0.000 0.439 198 K N -0.720 119.796 120.400 0.194 0.000 2.354 198 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 198 K C 0.332 177.010 176.600 0.130 0.000 1.038 198 K CA 0.215 56.607 56.287 0.176 0.000 1.052 198 K CB 0.821 33.562 32.500 0.403 0.000 0.861 198 K HN 0.108 nan 8.250 nan 0.000 0.535 199 c N 3.069 121.736 118.600 0.111 0.000 2.808 199 c HA 0.235 4.805 4.570 -0.000 0.000 0.261 199 c C -1.333 172.760 174.090 0.006 0.000 1.574 199 c CA -1.114 55.250 56.329 0.059 0.000 1.611 199 c CB 0.339 42.872 42.510 0.037 0.000 2.726 199 c HN 0.205 nan 8.230 nan 0.000 0.528 200 P HA -0.098 nan 4.420 nan 0.000 0.219 200 P C 1.526 178.793 177.300 -0.055 0.000 1.150 200 P CA 1.660 64.740 63.100 -0.034 0.000 0.814 200 P CB 0.347 31.831 31.700 -0.359 0.000 0.787 201 A N 0.685 123.523 122.820 0.030 0.000 1.845 201 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 201 A C 2.531 180.101 177.584 -0.024 0.000 1.195 201 A CA 2.303 54.398 52.037 0.096 0.000 0.616 201 A CB -1.599 17.477 19.000 0.126 0.000 0.832 201 A HN 0.173 nan 8.150 nan 0.000 0.443 202 S N -1.177 114.489 115.700 -0.056 0.000 2.399 202 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 202 S C 1.786 176.217 174.600 -0.281 0.000 1.022 202 S CA 1.450 59.578 58.200 -0.120 0.000 0.983 202 S CB -0.574 62.585 63.200 -0.069 0.000 0.803 202 S HN 0.692 nan 8.310 nan 0.000 0.480 203 c N -0.220 118.155 118.600 -0.374 0.000 2.533 203 c HA 0.276 4.846 4.570 -0.000 0.000 0.272 203 c C 1.274 174.721 174.090 -1.071 0.000 1.371 203 c CA -0.048 55.839 56.329 -0.737 0.000 1.758 203 c CB -1.172 40.777 42.510 -0.934 0.000 1.972 203 c HN 0.586 nan 8.230 nan 0.000 0.522 204 F N -2.449 117.307 119.950 -0.323 0.000 2.856 204 F HA 0.261 4.788 4.527 -0.000 0.000 0.338 204 F C 0.987 176.701 175.800 -0.145 0.000 1.100 204 F CA -0.193 57.677 58.000 -0.215 0.000 1.150 204 F CB -0.299 38.600 39.000 -0.167 0.000 1.101 204 F HN -0.011 nan 8.300 nan 0.000 0.548 205 c N 1.254 119.780 118.600 -0.123 0.000 2.429 205 c HA 0.233 4.803 4.570 -0.000 0.000 0.310 205 c C 2.002 176.044 174.090 -0.080 0.000 1.446 205 c CA -0.345 55.983 56.329 -0.001 0.000 1.747 205 c CB -1.753 40.812 42.510 0.090 0.000 2.865 205 c HN 0.433 nan 8.230 nan 0.000 0.554 206 H N 0.797 119.905 119.070 0.063 0.000 2.387 206 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 206 H C 1.060 176.408 175.328 0.033 0.000 1.099 206 H CA 1.269 57.335 56.048 0.029 0.000 1.315 206 H CB 0.153 29.922 29.762 0.012 0.000 1.380 206 H HN 0.521 nan 8.280 nan 0.000 0.513 207 N N 0.690 119.477 118.700 0.145 0.000 2.238 207 N HA 0.101 4.841 4.740 -0.000 0.000 0.222 207 N C -0.094 175.453 175.510 0.063 0.000 1.133 207 N CA 0.137 53.242 53.050 0.092 0.000 0.854 207 N CB 1.128 39.665 38.487 0.083 0.000 1.041 207 N HN 0.324 nan 8.380 nan 0.000 0.510 208 K N 0.252 120.688 120.400 0.060 0.000 2.350 208 K HA 0.461 4.781 4.320 -0.000 0.000 0.241 208 K C -0.377 176.256 176.600 0.055 0.000 0.994 208 K CA -0.854 55.460 56.287 0.045 0.000 0.839 208 K CB 2.067 34.592 32.500 0.042 0.000 1.244 208 K HN -0.190 nan 8.250 nan 0.000 0.443 209 I N 3.398 124.001 120.570 0.055 0.000 2.379 209 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 209 I C 0.539 176.739 176.117 0.139 0.000 1.063 209 I CA 0.111 61.475 61.300 0.106 0.000 1.351 209 I CB -0.600 37.472 38.000 0.119 0.000 1.410 209 I HN 0.464 nan 8.210 nan 0.000 0.505 210 I N 0.000 120.674 120.570 0.173 0.000 2.984 210 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 210 I CA 0.000 61.410 61.300 0.183 0.000 1.566 210 I CB 0.000 38.071 38.000 0.118 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494