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_C 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 0.000 175.483 175.510 -0.044 0.000 1.280 4 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 4 N CB 0.000 38.544 38.487 0.095 0.000 1.341 5 Y N 0.864 121.103 120.300 -0.101 0.000 2.293 5 Y HA 0.246 4.796 4.550 -0.000 0.000 0.291 5 Y C 1.973 177.664 175.900 -0.348 0.000 1.137 5 Y CA 1.381 59.415 58.100 -0.110 0.000 1.202 5 Y CB -0.715 37.756 38.460 0.019 0.000 0.990 5 Y HN 0.253 nan 8.280 nan 0.000 0.537 6 Q N 1.064 120.041 119.800 -1.372 0.000 2.050 6 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 6 Q C 2.267 177.835 176.000 -0.721 0.000 0.980 6 Q CA 1.855 56.716 55.803 -1.570 0.000 0.840 6 Q CB -0.230 27.268 28.738 -2.067 0.000 0.898 6 Q HN 0.588 nan 8.270 nan 0.000 0.424 7 K N 1.198 121.310 120.400 -0.479 0.000 2.057 7 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 7 K C 2.047 178.574 176.600 -0.121 0.000 1.049 7 K CA 1.503 57.651 56.287 -0.230 0.000 0.931 7 K CB 0.003 32.403 32.500 -0.168 0.000 0.714 7 K HN 0.180 nan 8.250 nan 0.000 0.440 8 E N 0.554 120.696 120.200 -0.097 0.000 2.085 8 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 8 E C 1.975 178.606 176.600 0.052 0.000 0.994 8 E CA 1.507 57.913 56.400 0.010 0.000 0.801 8 E CB -0.092 29.660 29.700 0.086 0.000 0.743 8 E HN 0.377 nan 8.360 nan 0.000 0.453 9 I N 0.300 120.872 120.570 0.003 0.000 2.202 9 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 9 I C 2.396 178.652 176.117 0.232 0.000 1.091 9 I CA 0.677 62.051 61.300 0.123 0.000 1.368 9 I CB -0.099 37.890 38.000 -0.018 0.000 1.058 9 I HN 0.065 nan 8.210 nan 0.000 0.410 10 V N 0.653 120.635 119.914 0.114 0.000 2.307 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 10 V C 2.026 178.199 176.094 0.132 0.000 1.045 10 V CA 1.934 64.311 62.300 0.128 0.000 1.024 10 V CB -0.652 31.220 31.823 0.083 0.000 0.651 10 V HN 0.378 nan 8.190 nan 0.000 0.449 11 D N -0.083 120.363 120.400 0.076 0.000 2.117 11 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 11 D C 2.142 178.486 176.300 0.072 0.000 0.987 11 D CA 1.302 55.337 54.000 0.058 0.000 0.829 11 D CB -0.206 40.609 40.800 0.024 0.000 0.961 11 D HN 0.296 nan 8.370 nan 0.000 0.460 12 K N 0.101 120.555 120.400 0.091 0.000 2.026 12 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 12 K C 1.942 178.575 176.600 0.054 0.000 1.048 12 K CA 1.373 57.692 56.287 0.053 0.000 0.929 12 K CB -0.411 32.120 32.500 0.052 0.000 0.713 12 K HN 0.202 nan 8.250 nan 0.000 0.439 13 H N -0.053 119.080 119.070 0.106 0.000 2.319 13 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 13 H C 1.745 177.127 175.328 0.090 0.000 1.092 13 H CA 2.041 58.174 56.048 0.141 0.000 1.302 13 H CB -0.074 29.802 29.762 0.191 0.000 1.373 13 H HN 0.276 nan 8.280 nan 0.000 0.497 14 N N 0.124 118.940 118.700 0.194 0.000 2.188 14 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 14 N C 1.973 177.513 175.510 0.051 0.000 1.018 14 N CA 1.002 54.117 53.050 0.108 0.000 0.858 14 N CB -0.406 38.131 38.487 0.084 0.000 0.989 14 N HN 0.393 nan 8.380 nan 0.000 0.426 15 A N 1.323 124.160 122.820 0.029 0.000 1.883 15 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 15 A C 2.382 179.935 177.584 -0.051 0.000 1.186 15 A CA 1.066 53.093 52.037 -0.015 0.000 0.624 15 A CB -0.778 18.205 19.000 -0.029 0.000 0.822 15 A HN 0.217 nan 8.150 nan 0.000 0.444 16 L N -1.320 119.856 121.223 -0.078 0.000 2.056 16 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 16 L C 2.855 179.717 176.870 -0.013 0.000 1.078 16 L CA 1.498 56.245 54.840 -0.156 0.000 0.749 16 L CB -0.454 41.443 42.059 -0.270 0.000 0.901 16 L HN 0.321 nan 8.230 nan 0.000 0.433 17 R N 0.268 120.793 120.500 0.041 0.000 2.096 17 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 17 R C 2.300 178.579 176.300 -0.035 0.000 1.127 17 R CA 1.509 57.627 56.100 0.031 0.000 0.968 17 R CB -0.332 30.011 30.300 0.072 0.000 0.861 17 R HN 0.454 nan 8.270 nan 0.000 0.440 18 R N -0.356 120.131 120.500 -0.022 0.000 2.275 18 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 18 R C 0.795 177.069 176.300 -0.042 0.000 0.989 18 R CA 1.087 57.164 56.100 -0.037 0.000 1.016 18 R CB 0.280 30.569 30.300 -0.018 0.000 0.918 18 R HN -0.085 nan 8.270 nan 0.000 0.473 19 S N 1.137 116.818 115.700 -0.032 0.000 2.568 19 S HA 0.124 4.594 4.470 -0.000 0.000 0.232 19 S C 0.597 175.207 174.600 0.016 0.000 0.975 19 S CA -0.176 58.014 58.200 -0.016 0.000 0.949 19 S CB 0.635 63.819 63.200 -0.026 0.000 0.829 19 S HN 0.330 nan 8.310 nan 0.000 0.479 20 V N 0.749 120.661 119.914 -0.003 0.000 2.999 20 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 20 V C -0.266 175.863 176.094 0.058 0.000 1.084 20 V CA -0.261 62.071 62.300 0.054 0.000 1.155 20 V CB 0.419 32.175 31.823 -0.111 0.000 0.975 20 V HN 0.064 nan 8.190 nan 0.000 0.490 21 K N 3.843 124.334 120.400 0.151 0.000 2.541 21 K HA 0.514 4.834 4.320 -0.000 0.000 0.250 21 K C -2.666 174.033 176.600 0.164 0.000 0.950 21 K CA -1.328 55.029 56.287 0.117 0.000 0.805 21 K CB 1.793 34.348 32.500 0.091 0.000 1.166 21 K HN 0.760 nan 8.250 nan 0.000 0.430 22 P HA -0.009 nan 4.420 nan 0.000 0.268 22 P C -0.008 177.325 177.300 0.055 0.000 1.208 22 P CA -0.069 63.021 63.100 -0.017 0.000 0.777 22 P CB 0.137 31.689 31.700 -0.246 0.000 0.875 23 T N -1.331 113.223 114.554 0.001 0.000 2.903 23 T HA 0.429 4.779 4.350 -0.000 0.000 0.314 23 T C 0.243 174.927 174.700 -0.027 0.000 1.078 23 T CA -0.658 61.419 62.100 -0.039 0.000 1.114 23 T CB 0.305 69.155 68.868 -0.030 0.000 0.987 23 T HN 0.589 nan 8.240 nan 0.000 0.548 24 A N 2.158 124.892 122.820 -0.143 0.000 2.317 24 A HA 0.578 4.898 4.320 -0.000 0.000 0.327 24 A C 1.218 178.785 177.584 -0.028 0.000 1.178 24 A CA -1.206 50.772 52.037 -0.098 0.000 0.817 24 A CB 0.910 19.650 19.000 -0.433 0.000 1.189 24 A HN 0.989 nan 8.150 nan 0.000 0.489 25 R N 1.120 121.635 120.500 0.025 0.000 2.280 25 R HA 0.057 4.397 4.340 -0.000 0.000 0.195 25 R C -0.015 176.288 176.300 0.006 0.000 0.935 25 R CA 0.872 56.975 56.100 0.006 0.000 1.033 25 R CB 0.083 30.386 30.300 0.005 0.000 0.964 25 R HN 0.614 nan 8.270 nan 0.000 0.489 26 N N 0.369 119.080 118.700 0.018 0.000 2.387 26 N HA 0.055 4.795 4.740 -0.000 0.000 0.259 26 N C -0.599 174.986 175.510 0.125 0.000 1.369 26 N CA -0.557 52.522 53.050 0.048 0.000 0.867 26 N CB 0.325 38.809 38.487 -0.007 0.000 1.341 26 N HN 0.017 nan 8.380 nan 0.000 0.495 27 M N 1.710 121.348 119.600 0.063 0.000 2.292 27 M HA 0.294 4.774 4.480 -0.000 0.000 0.342 27 M C -0.743 175.595 176.300 0.064 0.000 1.538 27 M CA -0.261 55.076 55.300 0.062 0.000 1.163 27 M CB 0.039 32.606 32.600 -0.054 0.000 1.823 27 M HN 0.152 nan 8.290 nan 0.000 0.462 28 L N 4.052 125.330 121.223 0.093 0.000 2.439 28 L HA 0.190 4.530 4.340 -0.000 0.000 0.269 28 L C 0.615 177.531 176.870 0.076 0.000 1.179 28 L CA -0.132 54.749 54.840 0.068 0.000 0.828 28 L CB 0.611 42.710 42.059 0.067 0.000 1.106 28 L HN 0.625 nan 8.230 nan 0.000 0.467 29 Q N 2.677 122.513 119.800 0.059 0.000 2.311 29 Q HA 0.187 4.527 4.340 -0.000 0.000 0.272 29 Q C -0.651 175.410 176.000 0.101 0.000 1.012 29 Q CA 0.022 55.866 55.803 0.068 0.000 0.891 29 Q CB 0.772 29.537 28.738 0.045 0.000 1.201 29 Q HN 0.502 nan 8.270 nan 0.000 0.391 30 M N 3.801 123.461 119.600 0.101 0.000 2.274 30 M HA 0.303 4.783 4.480 -0.000 0.000 0.344 30 M C -0.468 175.874 176.300 0.071 0.000 1.161 30 M CA 0.039 55.391 55.300 0.086 0.000 1.126 30 M CB 1.164 33.801 32.600 0.061 0.000 1.522 30 M HN 0.539 nan 8.290 nan 0.000 0.461 31 K N 1.012 121.444 120.400 0.052 0.000 2.482 31 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 31 K C -1.488 175.147 176.600 0.058 0.000 0.969 31 K CA -0.986 55.343 56.287 0.071 0.000 0.842 31 K CB 1.688 34.234 32.500 0.077 0.000 1.359 31 K HN 0.725 nan 8.250 nan 0.000 0.441 32 W N 3.318 124.555 121.300 -0.105 0.000 2.181 32 W HA 0.117 4.777 4.660 -0.000 0.000 0.335 32 W C -0.838 175.619 176.519 -0.103 0.000 1.310 32 W CA 0.328 57.592 57.345 -0.135 0.000 1.226 32 W CB 0.980 30.351 29.460 -0.149 0.000 1.155 32 W HN 0.730 nan 8.180 nan 0.000 0.565 33 N N 3.039 121.376 118.700 -0.606 0.000 2.399 33 N HA 0.066 4.806 4.740 -0.000 0.000 0.284 33 N C 0.074 175.300 175.510 -0.473 0.000 1.025 33 N CA -0.203 52.619 53.050 -0.380 0.000 0.885 33 N CB 1.968 40.264 38.487 -0.317 0.000 1.339 33 N HN 0.290 nan 8.380 nan 0.000 0.487 34 S N 1.602 117.238 115.700 -0.106 0.000 2.402 34 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 34 S C 1.478 176.095 174.600 0.028 0.000 1.021 34 S CA 0.693 58.916 58.200 0.038 0.000 0.974 34 S CB -0.358 62.921 63.200 0.131 0.000 0.800 34 S HN 0.623 nan 8.310 nan 0.000 0.484 35 H N 2.048 121.061 119.070 -0.096 0.000 2.326 35 H HA 0.101 4.657 4.556 -0.000 0.000 0.301 35 H C 2.235 177.491 175.328 -0.120 0.000 1.081 35 H CA 1.640 57.640 56.048 -0.081 0.000 1.334 35 H CB -0.762 28.956 29.762 -0.074 0.000 1.385 35 H HN 0.321 nan 8.280 nan 0.000 0.504 36 A N 1.032 123.797 122.820 -0.091 0.000 1.908 36 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 36 A C 2.749 180.223 177.584 -0.183 0.000 1.181 36 A CA 2.172 54.081 52.037 -0.213 0.000 0.627 36 A CB -1.224 17.557 19.000 -0.366 0.000 0.818 36 A HN 0.561 nan 8.150 nan 0.000 0.445 37 A N -0.858 121.803 122.820 -0.265 0.000 1.940 37 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 37 A C 2.126 179.756 177.584 0.077 0.000 1.176 37 A CA 1.751 53.715 52.037 -0.121 0.000 0.631 37 A CB -0.542 18.461 19.000 0.004 0.000 0.814 37 A HN 0.680 nan 8.150 nan 0.000 0.446 38 Q N -0.563 119.290 119.800 0.088 0.000 2.079 38 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 38 Q C 1.819 177.895 176.000 0.126 0.000 0.974 38 Q CA 1.293 57.164 55.803 0.114 0.000 0.840 38 Q CB -0.195 28.593 28.738 0.082 0.000 0.898 38 Q HN 0.639 nan 8.270 nan 0.000 0.430 39 N N 0.791 119.568 118.700 0.128 0.000 2.120 39 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 39 N C 1.643 177.244 175.510 0.152 0.000 1.024 39 N CA 1.442 54.565 53.050 0.122 0.000 0.852 39 N CB -0.348 38.175 38.487 0.060 0.000 1.003 39 N HN 0.223 nan 8.380 nan 0.000 0.424 40 A N 1.223 124.120 122.820 0.129 0.000 1.930 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 40 A C 2.191 179.931 177.584 0.260 0.000 1.175 40 A CA 1.450 53.609 52.037 0.204 0.000 0.627 40 A CB -0.427 18.663 19.000 0.151 0.000 0.815 40 A HN 0.308 nan 8.150 nan 0.000 0.443 41 K N -0.399 120.128 120.400 0.210 0.000 2.057 41 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 41 K C 2.276 178.972 176.600 0.161 0.000 1.049 41 K CA 1.309 57.708 56.287 0.187 0.000 0.931 41 K CB -0.213 32.386 32.500 0.165 0.000 0.714 41 K HN 0.396 nan 8.250 nan 0.000 0.440 42 R N -0.318 120.283 120.500 0.169 0.000 2.091 42 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 42 R C 2.201 178.627 176.300 0.209 0.000 1.136 42 R CA 1.906 58.103 56.100 0.162 0.000 0.959 42 R CB -0.381 30.018 30.300 0.166 0.000 0.856 42 R HN 0.538 nan 8.270 nan 0.000 0.437 43 W N 0.678 122.023 121.300 0.075 0.000 2.408 43 W HA -0.123 4.537 4.660 -0.000 0.000 0.311 43 W C 2.022 178.596 176.519 0.092 0.000 1.190 43 W CA 1.225 58.617 57.345 0.080 0.000 1.321 43 W CB -0.193 29.321 29.460 0.091 0.000 1.143 43 W HN 0.136 nan 8.180 nan 0.000 0.501 44 A N 0.835 123.733 122.820 0.131 0.000 1.908 44 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 44 A C 1.528 179.058 177.584 -0.091 0.000 1.181 44 A CA 2.292 54.347 52.037 0.029 0.000 0.627 44 A CB -1.173 17.928 19.000 0.170 0.000 0.818 44 A HN 0.260 nan 8.150 nan 0.000 0.445 45 D N -0.609 119.762 120.400 -0.049 0.000 2.309 45 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 45 D C 1.958 178.178 176.300 -0.133 0.000 0.968 45 D CA 0.775 54.734 54.000 -0.069 0.000 0.882 45 D CB -0.261 40.527 40.800 -0.019 0.000 0.918 45 D HN 0.519 nan 8.370 nan 0.000 0.503 46 R N -0.712 119.646 120.500 -0.236 0.000 2.276 46 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 46 R C 0.763 176.889 176.300 -0.289 0.000 1.017 46 R CA 0.148 56.071 56.100 -0.296 0.000 1.010 46 R CB -0.138 29.873 30.300 -0.481 0.000 0.900 46 R HN -0.003 nan 8.270 nan 0.000 0.469 47 c N 1.382 119.820 118.600 -0.271 0.000 4.350 47 c HA -0.121 4.449 4.570 -0.000 0.000 0.302 47 c C -0.115 173.878 174.090 -0.162 0.000 1.390 47 c CA 0.615 56.833 56.329 -0.185 0.000 2.016 47 c CB -2.693 39.731 42.510 -0.144 0.000 1.271 47 c HN 0.426 nan 8.230 nan 0.000 0.760 48 T N 0.650 115.062 114.554 -0.237 0.000 2.809 48 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 48 T C -0.402 174.323 174.700 0.041 0.000 0.992 48 T CA -0.222 61.803 62.100 -0.124 0.000 0.957 48 T CB 0.947 69.680 68.868 -0.225 0.000 0.942 48 T HN 0.175 nan 8.240 nan 0.000 0.439 49 F N 4.455 124.402 119.950 -0.005 0.000 2.619 49 F HA 0.581 5.108 4.527 -0.000 0.000 0.350 49 F C 0.272 176.143 175.800 0.118 0.000 1.259 49 F CA -0.839 57.198 58.000 0.062 0.000 1.204 49 F CB -0.984 38.032 39.000 0.027 0.000 1.556 49 F HN 0.727 nan 8.300 nan 0.000 0.650 50 A N 3.461 126.250 122.820 -0.051 0.000 2.608 50 A HA 0.387 4.707 4.320 -0.000 0.000 0.292 50 A C -1.323 176.347 177.584 0.144 0.000 1.066 50 A CA -0.824 51.189 52.037 -0.041 0.000 0.676 50 A CB 0.733 19.826 19.000 0.156 0.000 1.277 50 A HN 0.444 nan 8.150 nan 0.000 0.413 51 H N 1.548 120.616 119.070 -0.004 0.000 2.848 51 H HA 0.300 4.856 4.556 -0.000 0.000 0.341 51 H C 1.150 176.159 175.328 -0.533 0.000 1.060 51 H CA 1.191 57.131 56.048 -0.179 0.000 1.444 51 H CB 1.108 30.758 29.762 -0.186 0.000 1.446 51 H HN 0.816 nan 8.280 nan 0.000 0.583 52 S N 4.135 119.191 115.700 -1.075 0.000 2.572 52 S HA 0.152 4.622 4.470 -0.000 0.000 0.279 52 S C -2.546 171.646 174.600 -0.680 0.000 1.341 52 S CA -1.367 55.846 58.200 -1.645 0.000 1.043 52 S CB 0.638 62.884 63.200 -1.591 0.000 0.887 52 S HN 0.338 nan 8.310 nan 0.000 0.516 53 P HA 0.178 nan 4.420 nan 0.000 0.265 53 P C -1.935 175.222 177.300 -0.238 0.000 1.193 53 P CA -1.168 61.777 63.100 -0.258 0.000 0.765 53 P CB -0.120 31.487 31.700 -0.155 0.000 0.823 54 P HA -0.221 nan 4.420 nan 0.000 0.217 54 P C 1.147 178.361 177.300 -0.144 0.000 1.148 54 P CA 1.464 64.455 63.100 -0.181 0.000 0.828 54 P CB -0.384 31.219 31.700 -0.162 0.000 0.783 55 N N -0.995 117.636 118.700 -0.115 0.000 2.453 55 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 55 N C 1.114 176.584 175.510 -0.068 0.000 1.041 55 N CA 1.772 54.773 53.050 -0.082 0.000 0.900 55 N CB -1.083 37.369 38.487 -0.058 0.000 0.961 55 N HN 0.211 nan 8.380 nan 0.000 0.443 56 T N -1.013 113.491 114.554 -0.084 0.000 3.100 56 T HA 0.063 4.413 4.350 -0.000 0.000 0.253 56 T C 1.106 175.773 174.700 -0.055 0.000 1.118 56 T CA -0.246 61.826 62.100 -0.047 0.000 1.058 56 T CB -0.209 68.634 68.868 -0.042 0.000 0.953 56 T HN 0.449 nan 8.240 nan 0.000 0.515 57 R N 1.601 122.037 120.500 -0.106 0.000 2.886 57 R HA 0.401 4.741 4.340 -0.000 0.000 0.306 57 R C -0.548 175.657 176.300 -0.158 0.000 1.300 57 R CA -0.672 55.354 56.100 -0.124 0.000 1.441 57 R CB -0.055 30.160 30.300 -0.142 0.000 1.328 57 R HN 0.293 nan 8.270 nan 0.000 0.629 58 T N -2.024 112.433 114.554 -0.162 0.000 2.888 58 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 58 T C -0.213 174.275 174.700 -0.352 0.000 1.017 58 T CA -0.819 61.162 62.100 -0.198 0.000 1.022 58 T CB 2.259 71.049 68.868 -0.131 0.000 1.013 58 T HN 0.031 nan 8.240 nan 0.000 0.465 59 V N 2.920 122.610 119.914 -0.374 0.000 2.447 59 V HA 0.652 4.772 4.120 -0.000 0.000 0.292 59 V C 1.271 177.222 176.094 -0.237 0.000 1.021 59 V CA 0.264 62.235 62.300 -0.549 0.000 0.850 59 V CB 0.413 31.938 31.823 -0.497 0.000 1.005 59 V HN 1.498 nan 8.190 nan 0.000 0.426 60 G N 5.086 113.815 108.800 -0.118 0.000 2.665 60 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.326 60 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.326 60 G C 0.983 175.857 174.900 -0.045 0.000 1.231 60 G CA 1.122 46.205 45.100 -0.028 0.000 0.992 60 G HN 0.847 nan 8.290 nan 0.000 0.549 61 K N 0.632 121.011 120.400 -0.035 0.000 2.418 61 K HA 0.337 4.657 4.320 -0.000 0.000 0.195 61 K C 1.053 177.619 176.600 -0.056 0.000 1.035 61 K CA 0.362 56.629 56.287 -0.033 0.000 1.003 61 K CB -0.231 32.266 32.500 -0.005 0.000 0.793 61 K HN 0.466 nan 8.250 nan 0.000 0.494 62 L N 1.906 123.079 121.223 -0.083 0.000 2.312 62 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 62 L C 0.442 177.235 176.870 -0.129 0.000 1.070 62 L CA -0.917 53.863 54.840 -0.100 0.000 0.805 62 L CB 1.379 43.368 42.059 -0.116 0.000 1.174 62 L HN 0.009 nan 8.230 nan 0.000 0.434 63 R N 1.695 122.121 120.500 -0.123 0.000 2.441 63 R HA 0.434 4.774 4.340 -0.000 0.000 0.284 63 R C -1.274 174.931 176.300 -0.159 0.000 1.070 63 R CA -0.388 55.628 56.100 -0.141 0.000 1.047 63 R CB 0.923 31.142 30.300 -0.135 0.000 1.016 63 R HN 0.692 nan 8.270 nan 0.000 0.477 64 c N 2.776 121.274 118.600 -0.170 0.000 2.435 64 c HA 0.614 5.184 4.570 -0.000 0.000 0.333 64 c C 0.944 174.937 174.090 -0.161 0.000 1.202 64 c CA -0.660 55.571 56.329 -0.164 0.000 1.830 64 c CB 1.203 43.610 42.510 -0.173 0.000 2.326 64 c HN 0.981 nan 8.230 nan 0.000 0.507 65 G N 0.607 109.327 108.800 -0.134 0.000 2.543 65 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 65 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 65 G C -1.121 173.765 174.900 -0.023 0.000 1.310 65 G CA -0.060 44.943 45.100 -0.162 0.000 1.025 65 G HN 0.841 nan 8.290 nan 0.000 0.502 66 E N -1.083 119.092 120.200 -0.042 0.000 2.388 66 E HA 0.183 4.533 4.350 -0.000 0.000 0.289 66 E C -1.488 175.195 176.600 0.138 0.000 0.944 66 E CA -0.560 55.904 56.400 0.107 0.000 0.792 66 E CB 1.372 31.110 29.700 0.063 0.000 1.239 66 E HN 0.561 nan 8.360 nan 0.000 0.412 67 N N 3.997 122.772 118.700 0.125 0.000 2.321 67 N HA 0.549 5.289 4.740 -0.000 0.000 0.299 67 N C -0.738 174.819 175.510 0.079 0.000 1.048 67 N CA -0.666 52.277 53.050 -0.179 0.000 0.836 67 N CB 1.759 39.476 38.487 -1.283 0.000 1.269 67 N HN 0.371 nan 8.380 nan 0.000 0.486 68 I N -1.010 119.738 120.570 0.297 0.000 2.689 68 I HA 0.720 4.890 4.170 -0.000 0.000 0.299 68 I C -1.544 175.167 176.117 0.990 0.000 1.059 68 I CA -0.893 60.788 61.300 0.636 0.000 1.055 68 I CB 1.873 40.054 38.000 0.302 0.000 1.243 68 I HN 0.413 nan 8.210 nan 0.000 0.425 69 F N 6.175 126.626 119.950 0.835 0.000 2.596 69 F HA 0.710 5.237 4.527 -0.000 0.000 0.311 69 F C -1.498 174.510 175.800 0.347 0.000 1.116 69 F CA -0.720 57.583 58.000 0.506 0.000 0.957 69 F CB 2.296 41.350 39.000 0.091 0.000 1.250 69 F HN 0.697 nan 8.300 nan 0.000 0.444 70 M N 5.572 124.652 119.600 -0.867 0.000 2.327 70 M HA 0.669 5.149 4.480 -0.000 0.000 0.298 70 M C -1.590 174.136 176.300 -0.956 0.000 1.065 70 M CA -0.209 54.643 55.300 -0.747 0.000 0.916 70 M CB 1.895 33.968 32.600 -0.879 0.000 1.630 70 M HN 0.749 nan 8.290 nan 0.000 0.442 71 S N 1.333 116.814 115.700 -0.365 0.000 2.595 71 S HA 0.526 4.996 4.470 -0.000 0.000 0.281 71 S C 0.201 174.880 174.600 0.133 0.000 1.117 71 S CA -0.192 57.955 58.200 -0.089 0.000 0.873 71 S CB 1.651 65.033 63.200 0.303 0.000 1.108 71 S HN 0.779 nan 8.310 nan 0.000 0.477 72 S N -0.210 115.563 115.700 0.122 0.000 2.524 72 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 72 S C 0.271 174.989 174.600 0.198 0.000 0.987 72 S CA -0.154 58.138 58.200 0.154 0.000 0.909 72 S CB -0.297 62.938 63.200 0.058 0.000 0.781 72 S HN 0.672 nan 8.310 nan 0.000 0.521 73 Q N 1.716 121.534 119.800 0.029 0.000 2.387 73 Q HA 0.550 4.890 4.340 -0.000 0.000 0.273 73 Q C -3.015 172.544 176.000 -0.735 0.000 1.089 73 Q CA -2.569 53.039 55.803 -0.326 0.000 0.824 73 Q CB 1.632 30.135 28.738 -0.391 0.000 1.367 73 Q HN 0.161 nan 8.270 nan 0.000 0.443 74 P HA 0.325 nan 4.420 nan 0.000 0.278 74 P C -1.007 175.827 177.300 -0.777 0.000 1.238 74 P CA -0.072 62.456 63.100 -0.953 0.000 0.794 74 P CB 0.505 31.663 31.700 -0.903 0.000 0.955 75 F N 1.885 121.707 119.950 -0.214 0.000 2.561 75 F HA 0.446 4.973 4.527 -0.000 0.000 0.321 75 F C -1.658 173.953 175.800 -0.315 0.000 1.065 75 F CA -2.182 55.640 58.000 -0.295 0.000 0.934 75 F CB 1.258 40.015 39.000 -0.404 0.000 1.215 75 F HN 0.201 nan 8.300 nan 0.000 0.471 76 P HA -0.020 nan 4.420 nan 0.000 0.272 76 P C 0.309 177.559 177.300 -0.083 0.000 1.223 76 P CA -0.120 62.966 63.100 -0.024 0.000 0.784 76 P CB 0.814 32.531 31.700 0.028 0.000 0.923 77 W N 1.039 122.345 121.300 0.010 0.000 2.342 77 W HA -0.176 4.484 4.660 -0.000 0.000 0.297 77 W C 2.637 179.094 176.519 -0.104 0.000 1.213 77 W CA 1.519 58.854 57.345 -0.015 0.000 1.251 77 W CB -0.818 28.734 29.460 0.155 0.000 1.136 77 W HN 0.293 nan 8.180 nan 0.000 0.526 78 S N -0.204 115.590 115.700 0.156 0.000 2.383 78 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 78 S C 2.025 176.567 174.600 -0.096 0.000 1.030 78 S CA 1.446 59.667 58.200 0.034 0.000 1.002 78 S CB -1.014 62.203 63.200 0.028 0.000 0.829 78 S HN 0.473 nan 8.310 nan 0.000 0.467 79 G N 0.970 109.676 108.800 -0.158 0.000 2.408 79 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 79 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 79 G C 1.438 175.985 174.900 -0.588 0.000 1.150 79 G CA 0.791 45.710 45.100 -0.301 0.000 0.776 79 G HN 0.422 nan 8.290 nan 0.000 0.542 80 V N 0.650 120.109 119.914 -0.759 0.000 2.295 80 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 80 V C 3.033 178.464 176.094 -1.105 0.000 1.049 80 V CA 1.521 63.034 62.300 -1.312 0.000 1.024 80 V CB -0.361 30.619 31.823 -1.406 0.000 0.648 80 V HN 0.246 nan 8.190 nan 0.000 0.447 81 V N -0.358 119.246 119.914 -0.517 0.000 2.343 81 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 81 V C 2.437 178.482 176.094 -0.081 0.000 1.051 81 V CA 2.183 64.386 62.300 -0.161 0.000 1.036 81 V CB -0.703 31.093 31.823 -0.046 0.000 0.654 81 V HN 0.548 nan 8.190 nan 0.000 0.451 82 Q N 0.557 120.260 119.800 -0.162 0.000 2.124 82 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 82 Q C 2.132 178.113 176.000 -0.032 0.000 0.977 82 Q CA 2.023 57.787 55.803 -0.065 0.000 0.850 82 Q CB -0.559 28.110 28.738 -0.115 0.000 0.901 82 Q HN 0.603 nan 8.270 nan 0.000 0.429 83 A N -0.411 122.252 122.820 -0.262 0.000 1.877 83 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 83 A C 1.764 179.358 177.584 0.018 0.000 1.186 83 A CA 1.470 53.359 52.037 -0.246 0.000 0.620 83 A CB -1.182 17.456 19.000 -0.603 0.000 0.822 83 A HN 0.615 nan 8.150 nan 0.000 0.443 84 W N -1.252 120.048 121.300 -0.001 0.000 2.335 84 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 84 W C 2.243 178.894 176.519 0.221 0.000 1.213 84 W CA 1.016 58.438 57.345 0.129 0.000 1.274 84 W CB -1.598 27.961 29.460 0.165 0.000 1.148 84 W HN 0.585 nan 8.180 nan 0.000 0.498 85 Y N 1.863 122.367 120.300 0.339 0.000 2.207 85 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 85 Y C 1.827 177.872 175.900 0.242 0.000 1.156 85 Y CA 2.162 60.463 58.100 0.335 0.000 1.182 85 Y CB -0.494 38.093 38.460 0.212 0.000 0.979 85 Y HN -0.203 nan 8.280 nan 0.000 0.521 86 D N 0.277 120.826 120.400 0.249 0.000 2.392 86 D HA -0.115 4.525 4.640 -0.000 0.000 0.228 86 D C 1.501 177.818 176.300 0.028 0.000 1.003 86 D CA 0.799 54.869 54.000 0.117 0.000 0.917 86 D CB -0.197 40.667 40.800 0.107 0.000 0.890 86 D HN 0.591 nan 8.370 nan 0.000 0.532 87 E N 0.233 120.468 120.200 0.059 0.000 2.401 87 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 87 E C 2.010 178.527 176.600 -0.137 0.000 1.023 87 E CA -0.074 56.355 56.400 0.048 0.000 0.859 87 E CB 0.047 29.854 29.700 0.177 0.000 0.780 87 E HN 0.362 nan 8.360 nan 0.000 0.523 88 I N 1.359 121.654 120.570 -0.459 0.000 2.530 88 I HA -0.323 3.847 4.170 -0.000 0.000 0.257 88 I C 1.629 177.616 176.117 -0.217 0.000 1.179 88 I CA 1.258 62.127 61.300 -0.718 0.000 1.440 88 I CB 0.058 37.406 38.000 -1.085 0.000 1.087 88 I HN 0.036 nan 8.210 nan 0.000 0.440 89 K N 0.498 120.836 120.400 -0.104 0.000 2.280 89 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 89 K C 0.713 177.317 176.600 0.008 0.000 1.047 89 K CA 1.435 57.710 56.287 -0.020 0.000 0.942 89 K CB -0.271 32.233 32.500 0.006 0.000 0.739 89 K HN 0.516 nan 8.250 nan 0.000 0.457 90 N N -0.288 118.426 118.700 0.023 0.000 2.389 90 N HA 0.108 4.847 4.740 -0.000 0.000 0.260 90 N C -1.232 174.336 175.510 0.096 0.000 1.191 90 N CA -0.360 52.720 53.050 0.051 0.000 0.885 90 N CB 0.392 38.916 38.487 0.062 0.000 1.162 90 N HN -0.019 nan 8.380 nan 0.000 0.512 91 F N 0.887 120.776 119.950 -0.103 0.000 2.540 91 F HA 0.533 5.060 4.527 -0.000 0.000 0.317 91 F C -1.161 174.604 175.800 -0.058 0.000 1.104 91 F CA -0.865 57.078 58.000 -0.095 0.000 0.913 91 F CB 1.268 40.138 39.000 -0.216 0.000 1.170 91 F HN -0.320 nan 8.300 nan 0.000 0.450 92 V N 6.394 125.892 119.914 -0.694 0.000 2.483 92 V HA 0.193 4.313 4.120 -0.000 0.000 0.297 92 V C -0.849 174.752 176.094 -0.820 0.000 1.027 92 V CA -1.022 60.978 62.300 -0.499 0.000 0.855 92 V CB 1.234 32.910 31.823 -0.246 0.000 0.995 92 V HN 0.731 nan 8.190 nan 0.000 0.424 93 Y N 3.970 124.002 120.300 -0.448 0.000 2.717 93 Y HA 0.364 4.913 4.550 -0.000 0.000 0.330 93 Y C 1.405 177.173 175.900 -0.221 0.000 1.217 93 Y CA 1.986 59.961 58.100 -0.209 0.000 1.506 93 Y CB 0.653 39.155 38.460 0.070 0.000 1.268 93 Y HN 1.019 nan 8.280 nan 0.000 0.561 94 G N 4.423 112.834 108.800 -0.647 0.000 2.253 94 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 94 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 94 G C 0.605 175.336 174.900 -0.282 0.000 0.998 94 G CA 0.461 45.330 45.100 -0.386 0.000 0.621 94 G HN 0.566 nan 8.290 nan 0.000 0.524 95 I N 0.244 120.614 120.570 -0.333 0.000 3.136 95 I HA 0.438 4.608 4.170 -0.000 0.000 0.262 95 I C 2.013 177.963 176.117 -0.278 0.000 1.132 95 I CA 2.205 63.349 61.300 -0.259 0.000 1.450 95 I CB -0.918 36.951 38.000 -0.219 0.000 1.315 95 I HN 1.354 nan 8.210 nan 0.000 0.460 96 G N 1.001 109.511 108.800 -0.484 0.000 2.501 96 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.213 96 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.213 96 G C -0.108 174.647 174.900 -0.241 0.000 1.158 96 G CA -0.194 44.719 45.100 -0.312 0.000 1.079 96 G HN 0.612 nan 8.290 nan 0.000 0.586 97 A N 0.553 123.361 122.820 -0.019 0.000 2.488 97 A HA 0.597 4.917 4.320 -0.000 0.000 0.249 97 A C 0.456 178.021 177.584 -0.032 0.000 1.083 97 A CA 1.348 53.400 52.037 0.025 0.000 0.768 97 A CB 0.351 19.388 19.000 0.062 0.000 1.017 97 A HN 0.989 nan 8.150 nan 0.000 0.496 98 K N 4.374 124.760 120.400 -0.024 0.000 2.668 98 K HA 0.362 4.682 4.320 -0.000 0.000 0.246 98 K C -2.954 173.644 176.600 -0.002 0.000 0.976 98 K CA -1.743 54.526 56.287 -0.029 0.000 0.902 98 K CB 1.931 34.395 32.500 -0.060 0.000 1.172 98 K HN 0.546 nan 8.250 nan 0.000 0.452 99 P HA 0.138 nan 4.420 nan 0.000 0.272 99 P C -2.342 174.962 177.300 0.007 0.000 1.223 99 P CA -1.131 61.971 63.100 0.003 0.000 0.784 99 P CB 0.495 32.201 31.700 0.010 0.000 0.923 100 P HA -0.147 nan 4.420 nan 0.000 0.218 100 P C 1.512 178.821 177.300 0.015 0.000 1.146 100 P CA 1.958 65.059 63.100 0.002 0.000 0.813 100 P CB -0.398 31.300 31.700 -0.003 0.000 0.778 101 G N -1.340 107.472 108.800 0.020 0.000 2.712 101 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.212 101 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.212 101 G C 0.446 175.370 174.900 0.040 0.000 1.142 101 G CA -0.008 45.108 45.100 0.027 0.000 0.789 101 G HN 0.223 nan 8.290 nan 0.000 0.535 102 S N -0.089 115.639 115.700 0.046 0.000 2.560 102 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 102 S C 0.191 174.837 174.600 0.077 0.000 1.327 102 S CA -0.433 57.806 58.200 0.065 0.000 1.055 102 S CB 1.983 65.223 63.200 0.067 0.000 0.868 102 S HN 0.021 nan 8.310 nan 0.000 0.506 103 V N 4.089 124.059 119.914 0.092 0.000 2.432 103 V HA 0.183 4.303 4.120 -0.000 0.000 0.271 103 V C 0.674 176.840 176.094 0.121 0.000 1.046 103 V CA -0.158 62.196 62.300 0.091 0.000 0.945 103 V CB 0.421 32.305 31.823 0.102 0.000 0.992 103 V HN 0.857 nan 8.190 nan 0.000 0.471 104 I N 1.501 122.141 120.570 0.115 0.000 4.240 104 I HA 0.427 4.597 4.170 -0.000 0.000 0.331 104 I C 1.821 178.008 176.117 0.117 0.000 1.381 104 I CA 0.569 61.973 61.300 0.174 0.000 1.136 104 I CB 0.048 38.233 38.000 0.308 0.000 1.137 104 I HN 0.458 nan 8.210 nan 0.000 0.411 105 G N 0.421 109.208 108.800 -0.022 0.000 2.534 105 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 105 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 105 G C 1.219 175.987 174.900 -0.219 0.000 1.128 105 G CA 0.867 45.881 45.100 -0.142 0.000 0.784 105 G HN 0.543 nan 8.290 nan 0.000 0.542 106 H N -1.884 117.184 119.070 -0.004 0.000 2.372 106 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 106 H C 2.111 177.429 175.328 -0.017 0.000 1.065 106 H CA 1.264 57.259 56.048 -0.089 0.000 1.364 106 H CB -0.149 29.621 29.762 0.013 0.000 1.406 106 H HN 0.362 nan 8.280 nan 0.000 0.521 107 Y N 2.126 122.476 120.300 0.083 0.000 2.070 107 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 107 Y C 2.721 178.566 175.900 -0.091 0.000 1.148 107 Y CA 2.045 60.116 58.100 -0.049 0.000 1.125 107 Y CB -0.875 37.450 38.460 -0.225 0.000 0.975 107 Y HN 0.257 nan 8.280 nan 0.000 0.492 108 T N -1.724 112.602 114.554 -0.380 0.000 2.833 108 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 108 T C 1.725 176.351 174.700 -0.124 0.000 1.054 108 T CA 1.551 63.436 62.100 -0.358 0.000 1.135 108 T CB -0.530 68.340 68.868 0.004 0.000 0.869 108 T HN 0.450 nan 8.240 nan 0.000 0.466 109 Q N 1.048 120.716 119.800 -0.221 0.000 2.123 109 Q HA 0.043 4.383 4.340 -0.000 0.000 0.199 109 Q C 2.231 178.019 176.000 -0.354 0.000 0.966 109 Q CA 1.238 56.824 55.803 -0.362 0.000 0.845 109 Q CB -0.808 27.546 28.738 -0.639 0.000 0.907 109 Q HN 0.454 nan 8.270 nan 0.000 0.439 110 V N 0.266 120.060 119.914 -0.200 0.000 2.332 110 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 110 V C 1.952 178.143 176.094 0.161 0.000 1.055 110 V CA 1.826 64.201 62.300 0.125 0.000 1.038 110 V CB -0.524 31.446 31.823 0.245 0.000 0.651 110 V HN 0.542 nan 8.190 nan 0.000 0.450 111 V N -4.160 115.741 119.914 -0.022 0.000 3.342 111 V HA 0.204 4.324 4.120 -0.000 0.000 0.322 111 V C 0.544 176.717 176.094 0.131 0.000 1.370 111 V CA -0.793 61.530 62.300 0.038 0.000 1.170 111 V CB -0.541 31.253 31.823 -0.048 0.000 1.101 111 V HN 0.592 nan 8.190 nan 0.000 0.442 112 W N 2.803 124.082 121.300 -0.036 0.000 2.489 112 W HA 0.123 4.783 4.660 -0.000 0.000 0.327 112 W C 1.460 178.011 176.519 0.054 0.000 1.436 112 W CA 0.089 57.440 57.345 0.010 0.000 1.315 112 W CB 0.542 29.932 29.460 -0.117 0.000 1.373 112 W HN 0.743 nan 8.180 nan 0.000 0.557 113 Y N 4.217 124.289 120.300 -0.379 0.000 2.193 113 Y HA -0.295 4.255 4.550 -0.000 0.000 0.285 113 Y C 1.836 177.738 175.900 0.005 0.000 1.166 113 Y CA 2.222 60.233 58.100 -0.149 0.000 1.181 113 Y CB -0.725 37.630 38.460 -0.176 0.000 0.976 113 Y HN 0.271 nan 8.280 nan 0.000 0.520 114 K N 1.129 120.932 120.400 -0.996 0.000 2.314 114 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 114 K C 0.040 176.663 176.600 0.038 0.000 1.045 114 K CA 0.469 56.432 56.287 -0.541 0.000 0.988 114 K CB -0.194 31.903 32.500 -0.671 0.000 0.783 114 K HN 0.273 nan 8.250 nan 0.000 0.484 115 S N 1.395 117.198 115.700 0.172 0.000 2.423 115 S HA 0.047 4.517 4.470 -0.000 0.000 0.302 115 S C 0.113 174.789 174.600 0.127 0.000 1.143 115 S CA -0.313 57.968 58.200 0.135 0.000 1.080 115 S CB -0.127 63.182 63.200 0.183 0.000 1.081 115 S HN 0.561 nan 8.310 nan 0.000 0.522 116 H N 1.171 120.248 119.070 0.011 0.000 2.755 116 H HA 0.517 5.073 4.556 -0.000 0.000 0.273 116 H C -0.238 175.069 175.328 -0.035 0.000 1.055 116 H CA -0.460 55.587 56.048 -0.001 0.000 1.191 116 H CB 0.055 29.813 29.762 -0.007 0.000 1.536 116 H HN 0.382 nan 8.280 nan 0.000 0.529 117 L N 1.747 122.725 121.223 -0.408 0.000 2.356 117 L HA 0.483 4.823 4.340 -0.000 0.000 0.277 117 L C -1.015 175.641 176.870 -0.357 0.000 0.996 117 L CA -0.876 53.750 54.840 -0.356 0.000 0.822 117 L CB 2.705 44.507 42.059 -0.429 0.000 1.256 117 L HN 0.259 nan 8.230 nan 0.000 0.413 118 I N 1.391 121.708 120.570 -0.421 0.000 2.608 118 I HA 0.827 4.997 4.170 -0.000 0.000 0.295 118 I C -0.591 174.992 176.117 -0.890 0.000 1.049 118 I CA -0.309 60.617 61.300 -0.624 0.000 1.063 118 I CB 2.297 39.907 38.000 -0.649 0.000 1.248 118 I HN 0.654 nan 8.210 nan 0.000 0.424 119 G N 5.746 113.996 108.800 -0.916 0.000 2.740 119 G HA2 0.640 4.600 3.960 -0.000 0.000 0.296 119 G HA3 0.640 4.600 3.960 -0.000 0.000 0.296 119 G C -1.734 172.793 174.900 -0.622 0.000 1.439 119 G CA -0.305 44.084 45.100 -1.186 0.000 1.066 119 G HN 0.728 nan 8.290 nan 0.000 0.527 120 c N 0.327 118.688 118.600 -0.397 0.000 3.080 120 c HA 1.032 5.602 4.570 -0.000 0.000 0.307 120 c C 0.256 174.572 174.090 0.377 0.000 1.311 120 c CA -0.315 56.063 56.329 0.081 0.000 1.533 120 c CB 1.385 43.844 42.510 -0.084 0.000 1.970 120 c HN 1.320 nan 8.230 nan 0.000 0.467 121 A N 0.966 124.093 122.820 0.513 0.000 2.604 121 A HA 0.931 5.251 4.320 -0.000 0.000 0.295 121 A C -0.738 177.237 177.584 0.652 0.000 1.067 121 A CA -0.181 52.178 52.037 0.536 0.000 0.683 121 A CB 1.348 20.552 19.000 0.341 0.000 1.281 121 A HN 1.541 nan 8.150 nan 0.000 0.407 122 S N 0.010 115.965 115.700 0.426 0.000 2.568 122 S HA 0.919 5.389 4.470 -0.000 0.000 0.293 122 S C -0.414 174.147 174.600 -0.066 0.000 1.089 122 S CA -0.099 58.119 58.200 0.031 0.000 0.945 122 S CB 1.889 64.893 63.200 -0.327 0.000 1.077 122 S HN 2.311 nan 8.310 nan 0.000 0.485 123 A N 1.569 124.286 122.820 -0.172 0.000 2.393 123 A HA 0.699 5.019 4.320 -0.000 0.000 0.306 123 A C -0.505 176.963 177.584 -0.194 0.000 1.050 123 A CA -0.876 51.079 52.037 -0.136 0.000 0.724 123 A CB 1.261 20.199 19.000 -0.103 0.000 1.248 123 A HN 0.880 nan 8.150 nan 0.000 0.424 124 K N 2.571 122.870 120.400 -0.169 0.000 2.219 124 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 124 K C 0.300 176.712 176.600 -0.313 0.000 1.104 124 K CA -0.482 55.612 56.287 -0.322 0.000 0.925 124 K CB -0.130 32.255 32.500 -0.191 0.000 1.261 124 K HN 0.737 nan 8.250 nan 0.000 0.445 125 c N 1.925 120.312 118.600 -0.354 0.000 2.466 125 c HA -0.016 4.554 4.570 -0.000 0.000 0.278 125 c C 1.233 175.172 174.090 -0.252 0.000 1.288 125 c CA 0.457 56.635 56.329 -0.251 0.000 1.722 125 c CB -0.792 41.590 42.510 -0.214 0.000 2.017 125 c HN 0.919 nan 8.230 nan 0.000 0.488 126 S N -1.027 114.460 115.700 -0.354 0.000 2.672 126 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 126 S C 0.544 174.911 174.600 -0.389 0.000 1.171 126 S CA 0.370 58.403 58.200 -0.278 0.000 0.817 126 S CB 0.786 63.876 63.200 -0.183 0.000 1.150 126 S HN 0.416 nan 8.310 nan 0.000 0.478 127 S N 0.450 116.029 115.700 -0.203 0.000 2.500 127 S HA -0.032 4.438 4.470 -0.000 0.000 0.239 127 S C 1.205 175.799 174.600 -0.010 0.000 0.989 127 S CA 1.114 59.262 58.200 -0.088 0.000 0.951 127 S CB -0.878 62.312 63.200 -0.015 0.000 0.759 127 S HN 1.609 nan 8.310 nan 0.000 0.523 128 S N -0.413 115.232 115.700 -0.093 0.000 2.754 128 S HA 0.451 4.921 4.470 -0.000 0.000 0.247 128 S C -0.224 174.341 174.600 -0.058 0.000 1.031 128 S CA -0.771 57.421 58.200 -0.013 0.000 1.014 128 S CB -0.006 63.183 63.200 -0.019 0.000 0.918 128 S HN 0.440 nan 8.310 nan 0.000 0.519 129 K N 0.710 120.970 120.400 -0.235 0.000 2.690 129 K HA 0.389 4.709 4.320 -0.000 0.000 0.264 129 K C -2.297 174.053 176.600 -0.417 0.000 1.040 129 K CA -0.368 55.789 56.287 -0.217 0.000 0.946 129 K CB 1.111 33.500 32.500 -0.186 0.000 1.268 129 K HN 0.268 nan 8.250 nan 0.000 0.473 130 Y N 3.645 123.899 120.300 -0.077 0.000 2.338 130 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 130 Y C -0.465 175.374 175.900 -0.101 0.000 0.968 130 Y CA -0.824 57.213 58.100 -0.105 0.000 1.123 130 Y CB 1.826 40.293 38.460 0.011 0.000 1.165 130 Y HN 0.313 nan 8.280 nan 0.000 0.452 131 L N 4.632 125.783 121.223 -0.120 0.000 2.341 131 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 131 L C -1.684 175.131 176.870 -0.092 0.000 1.005 131 L CA -0.911 53.938 54.840 0.015 0.000 0.818 131 L CB 1.478 43.554 42.059 0.028 0.000 1.259 131 L HN 0.656 nan 8.230 nan 0.000 0.418 132 Y N 3.109 123.593 120.300 0.307 0.000 2.391 132 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 132 Y C -0.275 176.027 175.900 0.669 0.000 0.965 132 Y CA -0.811 57.510 58.100 0.368 0.000 1.067 132 Y CB 2.230 40.723 38.460 0.056 0.000 1.199 132 Y HN 0.110 nan 8.280 nan 0.000 0.450 133 V N 2.956 123.392 119.914 0.870 0.000 2.525 133 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 133 V C -0.752 175.753 176.094 0.685 0.000 1.034 133 V CA -0.815 61.927 62.300 0.737 0.000 0.863 133 V CB 1.592 33.757 31.823 0.570 0.000 0.999 133 V HN 0.898 nan 8.190 nan 0.000 0.423 134 c N 4.507 123.454 118.600 0.579 0.000 2.379 134 c HA 0.662 5.232 4.570 -0.000 0.000 0.323 134 c C 0.016 174.099 174.090 -0.011 0.000 1.262 134 c CA -0.620 55.842 56.329 0.221 0.000 1.581 134 c CB 1.347 44.035 42.510 0.296 0.000 2.221 134 c HN 0.899 nan 8.230 nan 0.000 0.497 135 Q N 1.361 121.013 119.800 -0.247 0.000 2.342 135 Q HA 0.583 4.923 4.340 -0.000 0.000 0.267 135 Q C -1.803 173.925 176.000 -0.455 0.000 1.038 135 Q CA -0.466 55.215 55.803 -0.204 0.000 0.832 135 Q CB 2.367 31.027 28.738 -0.130 0.000 1.323 135 Q HN 0.691 nan 8.270 nan 0.000 0.448 136 Y N 0.291 120.470 120.300 -0.202 0.000 2.346 136 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 136 Y C -0.716 175.042 175.900 -0.236 0.000 0.985 136 Y CA -0.824 57.146 58.100 -0.217 0.000 1.112 136 Y CB 1.470 39.823 38.460 -0.179 0.000 1.170 136 Y HN 0.588 nan 8.280 nan 0.000 0.447 137 c N 5.008 123.518 118.600 -0.151 0.000 2.441 137 c HA 0.574 5.143 4.570 -0.000 0.000 0.318 137 c C -2.337 171.598 174.090 -0.258 0.000 1.222 137 c CA -1.979 54.228 56.329 -0.203 0.000 1.474 137 c CB 1.804 44.162 42.510 -0.253 0.000 2.125 137 c HN 0.504 nan 8.230 nan 0.000 0.479 138 P HA 0.202 nan 4.420 nan 0.000 0.271 138 P C -0.222 176.995 177.300 -0.138 0.000 1.233 138 P CA 0.287 63.318 63.100 -0.115 0.000 0.789 138 P CB 0.475 32.144 31.700 -0.052 0.000 0.951 139 A N 1.665 124.370 122.820 -0.192 0.000 2.498 139 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 139 A C 1.031 178.287 177.584 -0.548 0.000 1.068 139 A CA 0.559 52.417 52.037 -0.299 0.000 0.766 139 A CB -0.727 18.104 19.000 -0.281 0.000 1.003 139 A HN 0.632 nan 8.150 nan 0.000 0.497 140 G N 0.025 108.326 108.800 -0.831 0.000 2.531 140 G HA2 0.442 4.402 3.960 -0.000 0.000 0.281 140 G HA3 0.442 4.402 3.960 -0.000 0.000 0.281 140 G C 0.105 174.149 174.900 -1.428 0.000 1.382 140 G CA -0.085 43.922 45.100 -1.822 0.000 1.045 140 G HN 1.013 nan 8.290 nan 0.000 0.533 141 N N -1.274 116.306 118.700 -1.868 0.000 2.818 141 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 141 N C 0.435 175.684 175.510 -0.436 0.000 1.108 141 N CA 1.027 53.600 53.050 -0.795 0.000 0.745 141 N CB -1.729 36.465 38.487 -0.489 0.000 1.104 141 N HN 0.736 nan 8.380 nan 0.000 0.557 142 I N -1.678 118.654 120.570 -0.397 0.000 2.575 142 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 142 I C 1.268 177.391 176.117 0.010 0.000 1.085 142 I CA -0.545 60.680 61.300 -0.125 0.000 1.403 142 I CB 0.715 38.684 38.000 -0.052 0.000 1.409 142 I HN 0.067 nan 8.210 nan 0.000 0.557 143 R N 3.917 124.413 120.500 -0.006 0.000 2.566 143 R HA 0.089 4.429 4.340 -0.000 0.000 0.273 143 R C 1.142 177.472 176.300 0.050 0.000 0.981 143 R CA 1.465 57.575 56.100 0.016 0.000 1.091 143 R CB 0.088 30.387 30.300 -0.001 0.000 0.924 143 R HN 1.135 nan 8.270 nan 0.000 0.411 144 G N 1.818 110.646 108.800 0.046 0.000 2.176 144 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 144 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 144 G C 0.420 175.355 174.900 0.057 0.000 0.979 144 G CA 0.438 45.562 45.100 0.040 0.000 0.641 144 G HN 0.609 nan 8.290 nan 0.000 0.530 145 S N -1.021 114.755 115.700 0.126 0.000 2.733 145 S HA 0.337 4.807 4.470 -0.000 0.000 0.247 145 S C 1.646 176.389 174.600 0.239 0.000 1.043 145 S CA 0.348 58.648 58.200 0.167 0.000 1.066 145 S CB 0.395 63.773 63.200 0.297 0.000 1.045 145 S HN 0.424 nan 8.310 nan 0.000 0.586 146 I N 2.207 122.924 120.570 0.245 0.000 2.493 146 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 146 I C 2.207 178.484 176.117 0.267 0.000 1.160 146 I CA 0.927 62.407 61.300 0.300 0.000 1.445 146 I CB -0.076 38.034 38.000 0.182 0.000 1.086 146 I HN 0.349 nan 8.210 nan 0.000 0.433 147 A N -0.389 122.488 122.820 0.096 0.000 2.119 147 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 147 A C 1.289 178.724 177.584 -0.250 0.000 1.153 147 A CA 1.462 53.466 52.037 -0.054 0.000 0.692 147 A CB -0.601 18.292 19.000 -0.179 0.000 0.799 147 A HN 0.495 nan 8.150 nan 0.000 0.458 148 T N -3.378 111.022 114.554 -0.257 0.000 3.410 148 T HA 0.414 4.764 4.350 -0.000 0.000 0.328 148 T C -2.032 172.461 174.700 -0.345 0.000 1.567 148 T CA -1.158 60.614 62.100 -0.546 0.000 1.626 148 T CB 1.334 69.911 68.868 -0.485 0.000 0.939 148 T HN 0.131 nan 8.240 nan 0.000 0.656 149 P HA 0.025 nan 4.420 nan 0.000 0.230 149 P C -0.210 176.844 177.300 -0.410 0.000 1.158 149 P CA 0.709 63.569 63.100 -0.400 0.000 0.769 149 P CB -0.286 31.394 31.700 -0.033 0.000 0.807 150 Y N -3.105 117.119 120.300 -0.125 0.000 2.655 150 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 150 Y C -0.333 175.533 175.900 -0.057 0.000 1.154 150 Y CA -2.165 55.844 58.100 -0.151 0.000 1.055 150 Y CB 0.730 39.179 38.460 -0.018 0.000 1.295 150 Y HN -0.442 nan 8.280 nan 0.000 0.465 151 K N 2.228 122.639 120.400 0.018 0.000 2.276 151 K HA 0.371 4.691 4.320 -0.000 0.000 0.285 151 K C -0.275 176.430 176.600 0.174 0.000 1.062 151 K CA -0.272 56.032 56.287 0.028 0.000 0.918 151 K CB 0.643 33.088 32.500 -0.091 0.000 1.055 151 K HN 0.894 nan 8.250 nan 0.000 0.477 152 S N 2.360 118.133 115.700 0.122 0.000 2.576 152 S HA 0.649 5.119 4.470 -0.000 0.000 0.276 152 S C 0.393 175.009 174.600 0.026 0.000 1.339 152 S CA 0.008 58.222 58.200 0.024 0.000 1.039 152 S CB 1.298 64.370 63.200 -0.214 0.000 0.902 152 S HN 0.909 nan 8.310 nan 0.000 0.516 153 G N 1.088 109.896 108.800 0.014 0.000 2.359 153 G HA2 0.366 4.326 3.960 -0.000 0.000 0.293 153 G HA3 0.366 4.326 3.960 -0.000 0.000 0.293 153 G C -3.687 171.213 174.900 -0.000 0.000 1.300 153 G CA -1.086 44.017 45.100 0.005 0.000 0.888 153 G HN 0.613 nan 8.290 nan 0.000 0.541 154 P HA 0.252 nan 4.420 nan 0.000 0.265 154 P C -2.285 175.009 177.300 -0.010 0.000 1.193 154 P CA -0.644 62.452 63.100 -0.006 0.000 0.765 154 P CB 0.130 31.827 31.700 -0.004 0.000 0.823 155 P HA -0.157 nan 4.420 nan 0.000 0.261 155 P C -0.017 177.275 177.300 -0.013 0.000 1.173 155 P CA 0.426 63.513 63.100 -0.022 0.000 0.760 155 P CB -0.172 31.514 31.700 -0.025 0.000 0.783 156 c N 2.037 120.630 118.600 -0.012 0.000 4.297 156 c HA -0.181 4.389 4.570 -0.000 0.000 0.290 156 c C 2.179 176.269 174.090 -0.001 0.000 1.444 156 c CA 0.710 57.036 56.329 -0.004 0.000 1.982 156 c CB -2.904 39.603 42.510 -0.004 0.000 1.276 156 c HN 0.728 nan 8.230 nan 0.000 0.797 157 A N -0.303 122.516 122.820 -0.001 0.000 2.070 157 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 157 A C 1.688 179.274 177.584 0.004 0.000 1.159 157 A CA 2.152 54.190 52.037 0.001 0.000 0.656 157 A CB -0.205 18.795 19.000 -0.000 0.000 0.800 157 A HN 0.713 nan 8.150 nan 0.000 0.453 158 D N -1.339 119.065 120.400 0.005 0.000 2.339 158 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 158 D C 0.512 176.820 176.300 0.014 0.000 1.050 158 D CA 0.892 54.898 54.000 0.010 0.000 0.856 158 D CB 0.040 40.845 40.800 0.009 0.000 0.922 158 D HN 0.585 nan 8.370 nan 0.000 0.518 159 c N -0.826 117.780 118.600 0.010 0.000 3.327 159 c HA 0.366 4.936 4.570 -0.000 0.000 0.192 159 c C -1.727 172.366 174.090 0.004 0.000 1.603 159 c CA -1.290 55.043 56.329 0.007 0.000 1.222 159 c CB 0.663 43.177 42.510 0.006 0.000 1.981 159 c HN -0.096 nan 8.230 nan 0.000 0.563 160 P HA -0.013 nan 4.420 nan 0.000 0.223 160 P C 1.090 178.391 177.300 0.002 0.000 1.151 160 P CA 1.365 64.466 63.100 0.002 0.000 0.787 160 P CB 0.165 31.867 31.700 0.003 0.000 0.788 161 S N -0.990 114.711 115.700 0.002 0.000 2.540 161 S HA 0.424 4.894 4.470 -0.000 0.000 0.218 161 S C 1.169 175.768 174.600 -0.002 0.000 0.977 161 S CA 0.103 58.303 58.200 0.001 0.000 0.918 161 S CB 0.330 63.532 63.200 0.002 0.000 0.806 161 S HN 0.181 nan 8.310 nan 0.000 0.496 162 A N 0.822 123.640 122.820 -0.003 0.000 3.234 162 A HA 0.520 4.840 4.320 -0.000 0.000 0.247 162 A C -0.373 177.208 177.584 -0.005 0.000 0.938 162 A CA -0.434 51.600 52.037 -0.006 0.000 1.039 162 A CB -0.248 18.745 19.000 -0.012 0.000 1.197 162 A HN 0.392 nan 8.150 nan 0.000 0.498 163 c N 1.126 119.724 118.600 -0.003 0.000 2.369 163 c HA 0.765 5.335 4.570 -0.000 0.000 0.322 163 c C -0.660 173.429 174.090 -0.002 0.000 1.258 163 c CA -0.173 56.155 56.329 -0.002 0.000 1.487 163 c CB 0.605 43.114 42.510 -0.002 0.000 2.165 163 c HN 0.495 nan 8.230 nan 0.000 0.483 164 V N 7.053 126.967 119.914 -0.000 0.000 2.407 164 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 164 V C 0.295 176.390 176.094 0.000 0.000 1.018 164 V CA -0.379 61.922 62.300 0.001 0.000 0.842 164 V CB 1.287 33.112 31.823 0.003 0.000 0.996 164 V HN 0.997 nan 8.190 nan 0.000 0.426 165 N N 4.344 123.043 118.700 -0.002 0.000 2.678 165 N HA -0.245 4.495 4.740 -0.000 0.000 0.268 165 N C 0.859 176.365 175.510 -0.006 0.000 1.010 165 N CA 1.299 54.347 53.050 -0.003 0.000 0.784 165 N CB -0.617 37.869 38.487 -0.002 0.000 0.905 165 N HN 0.895 nan 8.380 nan 0.000 0.552 166 R N -2.815 117.679 120.500 -0.009 0.000 3.954 166 R HA -0.198 4.142 4.340 -0.000 0.000 0.422 166 R C -0.405 175.885 176.300 -0.016 0.000 1.091 166 R CA 1.409 57.499 56.100 -0.016 0.000 1.168 166 R CB -1.651 28.634 30.300 -0.025 0.000 1.752 166 R HN 0.417 nan 8.270 nan 0.000 0.547 167 L N 0.313 121.533 121.223 -0.005 0.000 2.362 167 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 167 L C 0.432 177.306 176.870 0.006 0.000 0.998 167 L CA -1.036 53.806 54.840 0.004 0.000 0.820 167 L CB 2.018 44.086 42.059 0.015 0.000 1.270 167 L HN 0.008 nan 8.230 nan 0.000 0.415 168 c N 1.031 119.637 118.600 0.011 0.000 2.652 168 c HA 0.298 4.868 4.570 -0.000 0.000 0.412 168 c C 1.547 175.634 174.090 -0.005 0.000 1.294 168 c CA -0.246 56.086 56.329 0.005 0.000 2.127 168 c CB 0.548 43.066 42.510 0.014 0.000 2.691 168 c HN 0.909 nan 8.230 nan 0.000 0.615 169 T N -1.549 112.995 114.554 -0.018 0.000 3.252 169 T HA 0.094 4.444 4.350 -0.000 0.000 0.286 169 T C 0.103 174.767 174.700 -0.060 0.000 1.013 169 T CA -0.293 61.789 62.100 -0.031 0.000 0.914 169 T CB -0.565 68.293 68.868 -0.016 0.000 1.131 169 T HN 0.774 nan 8.240 nan 0.000 0.529 170 N N 1.297 119.956 118.700 -0.068 0.000 2.818 170 N HA 0.295 5.035 4.740 -0.000 0.000 0.301 170 N C -3.260 172.180 175.510 -0.117 0.000 1.821 170 N CA -1.987 51.015 53.050 -0.080 0.000 0.930 170 N CB 0.884 39.345 38.487 -0.043 0.000 1.263 170 N HN 0.224 nan 8.380 nan 0.000 0.487 171 P HA 0.036 nan 4.420 nan 0.000 0.275 171 P C 0.160 177.350 177.300 -0.183 0.000 1.227 171 P CA -0.378 62.549 63.100 -0.289 0.000 0.781 171 P CB 1.059 32.292 31.700 -0.779 0.000 0.906 172 c N 4.716 123.254 118.600 -0.103 0.000 2.627 172 c HA 0.131 4.701 4.570 -0.000 0.000 0.404 172 c C 1.636 175.680 174.090 -0.075 0.000 1.340 172 c CA -0.257 56.020 56.329 -0.088 0.000 1.758 172 c CB -1.823 40.682 42.510 -0.009 0.000 2.501 172 c HN 0.461 nan 8.230 nan 0.000 0.588 173 N N 3.480 122.086 118.700 -0.157 0.000 2.336 173 N HA 0.055 4.795 4.740 -0.000 0.000 0.189 173 N C -0.397 175.113 175.510 0.001 0.000 1.113 173 N CA 0.363 53.362 53.050 -0.084 0.000 0.858 173 N CB 0.061 38.485 38.487 -0.105 0.000 0.970 173 N HN 0.690 nan 8.380 nan 0.000 0.471 174 Y N 1.327 121.649 120.300 0.037 0.000 2.300 174 Y HA 0.277 4.827 4.550 -0.000 0.000 0.328 174 Y C 0.819 176.742 175.900 0.038 0.000 1.270 174 Y CA -0.850 57.278 58.100 0.046 0.000 1.352 174 Y CB 0.507 39.014 38.460 0.078 0.000 1.286 174 Y HN -0.140 nan 8.280 nan 0.000 0.536 175 N N 1.708 120.531 118.700 0.205 0.000 2.352 175 N HA 0.150 4.890 4.740 -0.000 0.000 0.291 175 N C -1.416 174.128 175.510 0.056 0.000 1.040 175 N CA -0.702 52.408 53.050 0.101 0.000 0.864 175 N CB 1.353 39.873 38.487 0.055 0.000 1.440 175 N HN 0.540 nan 8.380 nan 0.000 0.483 176 N N 0.880 119.609 118.700 0.048 0.000 2.513 176 N HA 0.051 4.791 4.740 -0.000 0.000 0.268 176 N C 0.486 175.956 175.510 -0.068 0.000 1.180 176 N CA 0.098 53.161 53.050 0.021 0.000 0.948 176 N CB 1.034 39.558 38.487 0.062 0.000 1.083 176 N HN 0.428 nan 8.380 nan 0.000 0.455 177 D N 0.610 120.900 120.400 -0.183 0.000 2.289 177 D HA 0.074 4.714 4.640 -0.000 0.000 0.207 177 D C -0.257 175.606 176.300 -0.729 0.000 0.966 177 D CA 1.071 54.756 54.000 -0.525 0.000 0.868 177 D CB 0.198 40.514 40.800 -0.807 0.000 0.943 177 D HN 0.386 nan 8.370 nan 0.000 0.514 178 F N -0.877 119.117 119.950 0.073 0.000 2.593 178 F HA 0.286 4.812 4.527 -0.000 0.000 0.320 178 F C 1.478 177.316 175.800 0.062 0.000 1.060 178 F CA -0.984 57.057 58.000 0.068 0.000 0.940 178 F CB 1.546 40.605 39.000 0.098 0.000 1.268 178 F HN -0.392 nan 8.300 nan 0.000 0.475 179 S N 0.058 115.910 115.700 0.253 0.000 2.453 179 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 179 S C 1.092 175.779 174.600 0.145 0.000 1.005 179 S CA 0.897 59.193 58.200 0.160 0.000 0.949 179 S CB -0.465 62.807 63.200 0.121 0.000 0.774 179 S HN 0.714 nan 8.310 nan 0.000 0.510 180 N N 0.431 119.230 118.700 0.164 0.000 2.279 180 N HA 0.142 4.882 4.740 -0.000 0.000 0.226 180 N C 0.712 176.291 175.510 0.115 0.000 1.126 180 N CA -0.303 52.813 53.050 0.111 0.000 0.846 180 N CB -1.140 37.391 38.487 0.074 0.000 1.050 180 N HN 0.199 nan 8.380 nan 0.000 0.502 181 c N 0.683 119.374 118.600 0.153 0.000 2.422 181 c HA -0.030 4.540 4.570 -0.000 0.000 0.279 181 c C 2.564 176.684 174.090 0.049 0.000 1.305 181 c CA 0.743 57.146 56.329 0.123 0.000 1.757 181 c CB -0.768 41.826 42.510 0.140 0.000 1.962 181 c HN 0.590 nan 8.230 nan 0.000 0.499 182 K N 0.696 121.128 120.400 0.053 0.000 2.032 182 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 182 K C 2.333 178.942 176.600 0.015 0.000 1.048 182 K CA 1.857 58.163 56.287 0.031 0.000 0.927 182 K CB -0.359 32.165 32.500 0.040 0.000 0.712 182 K HN 0.417 nan 8.250 nan 0.000 0.441 183 S N 0.543 116.256 115.700 0.021 0.000 2.356 183 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 183 S C 1.982 176.576 174.600 -0.010 0.000 1.032 183 S CA 1.230 59.435 58.200 0.008 0.000 1.005 183 S CB -0.296 62.914 63.200 0.016 0.000 0.867 183 S HN 0.349 nan 8.310 nan 0.000 0.449 184 L N 1.149 122.365 121.223 -0.011 0.000 2.046 184 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 184 L C 2.986 179.790 176.870 -0.110 0.000 1.077 184 L CA 1.332 56.136 54.840 -0.060 0.000 0.747 184 L CB -0.705 41.316 42.059 -0.064 0.000 0.896 184 L HN 0.427 nan 8.230 nan 0.000 0.432 185 A N -0.170 122.594 122.820 -0.095 0.000 1.902 185 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 185 A C 2.423 179.963 177.584 -0.075 0.000 1.181 185 A CA 1.914 53.883 52.037 -0.113 0.000 0.623 185 A CB -0.438 18.503 19.000 -0.098 0.000 0.818 185 A HN 0.336 nan 8.150 nan 0.000 0.443 186 K N 0.501 120.876 120.400 -0.043 0.000 2.002 186 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 186 K C 2.150 178.727 176.600 -0.039 0.000 1.048 186 K CA 1.810 58.079 56.287 -0.029 0.000 0.930 186 K CB -0.242 32.249 32.500 -0.014 0.000 0.714 186 K HN 0.593 nan 8.250 nan 0.000 0.438 187 K N 0.148 120.524 120.400 -0.041 0.000 2.217 187 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 187 K C 1.784 178.352 176.600 -0.053 0.000 1.051 187 K CA 1.668 57.932 56.287 -0.039 0.000 0.952 187 K CB -0.009 32.473 32.500 -0.029 0.000 0.736 187 K HN 0.155 nan 8.250 nan 0.000 0.453 188 S N 0.643 116.294 115.700 -0.082 0.000 2.517 188 S HA 0.115 4.585 4.470 -0.000 0.000 0.214 188 S C 0.364 174.908 174.600 -0.093 0.000 0.991 188 S CA -0.289 57.849 58.200 -0.103 0.000 0.906 188 S CB -0.169 62.926 63.200 -0.175 0.000 0.789 188 S HN 0.355 nan 8.310 nan 0.000 0.513 189 K N -0.122 120.230 120.400 -0.080 0.000 3.020 189 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 189 K C -0.016 176.532 176.600 -0.085 0.000 1.067 189 K CA 0.459 56.706 56.287 -0.067 0.000 0.780 189 K CB -2.982 29.489 32.500 -0.047 0.000 1.220 189 K HN 0.608 nan 8.250 nan 0.000 0.483 190 c N -0.315 118.203 118.600 -0.137 0.000 4.268 190 c HA -0.193 4.377 4.570 -0.000 0.000 0.299 190 c C 1.674 175.689 174.090 -0.125 0.000 1.429 190 c CA 1.266 57.486 56.329 -0.183 0.000 2.018 190 c CB -2.202 40.161 42.510 -0.244 0.000 1.277 190 c HN 0.648 nan 8.230 nan 0.000 0.767 191 Q N -0.940 118.793 119.800 -0.112 0.000 2.402 191 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 191 Q C 0.885 176.831 176.000 -0.090 0.000 0.919 191 Q CA 0.627 56.386 55.803 -0.072 0.000 0.923 191 Q CB 0.281 28.989 28.738 -0.050 0.000 1.048 191 Q HN 0.809 nan 8.270 nan 0.000 0.515 192 T N 0.913 115.365 114.554 -0.170 0.000 2.817 192 T HA 0.052 4.402 4.350 -0.000 0.000 0.293 192 T C 0.695 175.262 174.700 -0.222 0.000 0.964 192 T CA -0.306 61.666 62.100 -0.214 0.000 1.085 192 T CB 1.592 70.228 68.868 -0.386 0.000 0.921 192 T HN 0.060 nan 8.240 nan 0.000 0.502 193 E N 2.663 122.814 120.200 -0.082 0.000 2.051 193 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 193 E C 1.948 178.568 176.600 0.034 0.000 0.991 193 E CA 1.598 57.998 56.400 -0.000 0.000 0.799 193 E CB -0.051 29.688 29.700 0.065 0.000 0.748 193 E HN 0.896 nan 8.360 nan 0.000 0.449 194 W N 0.317 121.636 121.300 0.032 0.000 2.402 194 W HA -0.093 4.567 4.660 -0.000 0.000 0.286 194 W C 1.471 178.027 176.519 0.061 0.000 1.221 194 W CA 0.571 57.945 57.345 0.047 0.000 1.257 194 W CB -0.725 28.763 29.460 0.045 0.000 1.120 194 W HN 0.016 nan 8.180 nan 0.000 0.551 195 I N 1.728 121.861 120.570 -0.727 0.000 2.252 195 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 195 I C 2.618 178.577 176.117 -0.262 0.000 1.102 195 I CA 1.527 62.400 61.300 -0.712 0.000 1.385 195 I CB -0.533 36.914 38.000 -0.921 0.000 1.064 195 I HN -0.124 nan 8.210 nan 0.000 0.414 196 K N 1.063 121.348 120.400 -0.192 0.000 2.103 196 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 196 K C 2.121 178.750 176.600 0.047 0.000 1.048 196 K CA 1.460 57.709 56.287 -0.064 0.000 0.930 196 K CB -0.100 32.438 32.500 0.063 0.000 0.716 196 K HN 0.268 nan 8.250 nan 0.000 0.444 197 K N 0.649 121.093 120.400 0.073 0.000 2.103 197 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 197 K C 1.707 178.369 176.600 0.104 0.000 1.052 197 K CA 1.159 57.505 56.287 0.099 0.000 0.945 197 K CB 0.179 32.763 32.500 0.139 0.000 0.722 197 K HN 0.022 nan 8.250 nan 0.000 0.443 198 K N -0.922 119.583 120.400 0.175 0.000 2.367 198 K HA 0.146 4.466 4.320 -0.000 0.000 0.195 198 K C 0.244 176.927 176.600 0.138 0.000 1.060 198 K CA 0.157 56.562 56.287 0.198 0.000 1.022 198 K CB 0.940 33.729 32.500 0.481 0.000 0.894 198 K HN 0.011 nan 8.250 nan 0.000 0.540 199 c N 2.488 121.137 118.600 0.082 0.000 2.534 199 c HA 0.242 4.812 4.570 -0.000 0.000 0.285 199 c C -1.583 172.459 174.090 -0.079 0.000 1.505 199 c CA -1.230 55.111 56.329 0.020 0.000 1.715 199 c CB -0.024 42.488 42.510 0.003 0.000 2.935 199 c HN 0.269 nan 8.230 nan 0.000 0.540 200 P HA -0.099 nan 4.420 nan 0.000 0.219 200 P C 1.548 178.890 177.300 0.070 0.000 1.150 200 P CA 1.709 64.789 63.100 -0.034 0.000 0.814 200 P CB 0.302 31.927 31.700 -0.126 0.000 0.787 201 A N 0.400 123.295 122.820 0.125 0.000 1.858 201 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 201 A C 2.526 180.115 177.584 0.009 0.000 1.190 201 A CA 2.173 54.310 52.037 0.167 0.000 0.617 201 A CB -1.556 17.528 19.000 0.140 0.000 0.827 201 A HN 0.160 nan 8.150 nan 0.000 0.443 202 S N -1.167 114.506 115.700 -0.045 0.000 2.382 202 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 202 S C 1.859 176.318 174.600 -0.234 0.000 1.027 202 S CA 1.364 59.508 58.200 -0.092 0.000 0.991 202 S CB -0.584 62.588 63.200 -0.046 0.000 0.823 202 S HN 0.696 nan 8.310 nan 0.000 0.469 203 c N 0.081 118.434 118.600 -0.412 0.000 2.467 203 c HA 0.148 4.718 4.570 -0.000 0.000 0.279 203 c C 1.775 175.310 174.090 -0.925 0.000 1.347 203 c CA 0.307 56.174 56.329 -0.770 0.000 1.748 203 c CB -1.231 40.533 42.510 -1.243 0.000 1.977 203 c HN 0.594 nan 8.230 nan 0.000 0.501 204 F N -2.162 117.669 119.950 -0.200 0.000 2.747 204 F HA 0.243 4.770 4.527 -0.000 0.000 0.305 204 F C 1.491 177.125 175.800 -0.278 0.000 1.065 204 F CA -0.349 57.554 58.000 -0.161 0.000 1.230 204 F CB -0.797 38.272 39.000 0.114 0.000 1.027 204 F HN -0.088 nan 8.300 nan 0.000 0.607 205 c N 2.660 121.207 118.600 -0.089 0.000 3.305 205 c HA 0.110 4.680 4.570 -0.000 0.000 0.566 205 c C 1.902 175.925 174.090 -0.112 0.000 1.178 205 c CA -0.225 56.068 56.329 -0.060 0.000 1.317 205 c CB -2.298 40.218 42.510 0.010 0.000 1.634 205 c HN 0.382 nan 8.230 nan 0.000 0.643 206 H N 0.306 119.427 119.070 0.084 0.000 2.491 206 H HA -0.003 4.553 4.556 -0.000 0.000 0.290 206 H C 1.182 176.531 175.328 0.036 0.000 1.050 206 H CA 0.963 57.041 56.048 0.050 0.000 1.309 206 H CB 0.176 29.965 29.762 0.045 0.000 1.392 206 H HN 0.608 nan 8.280 nan 0.000 0.554 207 N N 0.767 119.541 118.700 0.122 0.000 2.282 207 N HA 0.108 4.848 4.740 -0.000 0.000 0.240 207 N C -0.251 175.279 175.510 0.033 0.000 1.182 207 N CA 0.077 53.170 53.050 0.072 0.000 0.874 207 N CB 1.383 39.909 38.487 0.066 0.000 1.126 207 N HN 0.295 nan 8.380 nan 0.000 0.516 208 K N 0.297 120.710 120.400 0.023 0.000 2.350 208 K HA 0.497 4.817 4.320 -0.000 0.000 0.241 208 K C -0.470 176.144 176.600 0.023 0.000 0.994 208 K CA -0.770 55.516 56.287 -0.001 0.000 0.839 208 K CB 2.127 34.604 32.500 -0.039 0.000 1.244 208 K HN -0.175 nan 8.250 nan 0.000 0.443 209 I N 3.292 123.875 120.570 0.022 0.000 2.337 209 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 209 I C 0.330 176.515 176.117 0.113 0.000 1.046 209 I CA 0.036 61.388 61.300 0.087 0.000 1.324 209 I CB -0.364 37.701 38.000 0.108 0.000 1.409 209 I HN 0.480 nan 8.210 nan 0.000 0.494 210 I N 0.000 120.670 120.570 0.167 0.000 2.984 210 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 210 I CA 0.000 61.408 61.300 0.180 0.000 1.566 210 I CB 0.000 38.074 38.000 0.123 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494