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 2epf_1_D 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 0.000 175.472 175.510 -0.064 0.000 1.280 4 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 4 N CB 0.000 38.392 38.487 -0.158 0.000 1.341 5 Y N 3.007 123.237 120.300 -0.116 0.000 2.263 5 Y HA 0.031 4.582 4.550 0.000 0.000 0.292 5 Y C 1.992 177.691 175.900 -0.334 0.000 1.130 5 Y CA 1.246 59.269 58.100 -0.129 0.000 1.179 5 Y CB -0.350 38.093 38.460 -0.029 0.000 0.998 5 Y HN 0.531 nan 8.280 nan 0.000 0.532 6 Q N 1.472 120.489 119.800 -1.304 0.000 2.014 6 Q HA -0.214 4.126 4.340 0.000 0.000 0.207 6 Q C 2.315 177.990 176.000 -0.543 0.000 0.993 6 Q CA 2.543 57.499 55.803 -1.412 0.000 0.850 6 Q CB -0.348 27.248 28.738 -1.903 0.000 0.916 6 Q HN 0.629 nan 8.270 nan 0.000 0.417 7 K N 0.623 120.787 120.400 -0.395 0.000 2.097 7 K HA -0.237 4.083 4.320 0.000 0.000 0.206 7 K C 2.051 178.612 176.600 -0.064 0.000 1.049 7 K CA 1.485 57.672 56.287 -0.167 0.000 0.933 7 K CB -0.053 32.363 32.500 -0.140 0.000 0.717 7 K HN 0.265 nan 8.250 nan 0.000 0.442 8 E N 0.569 120.737 120.200 -0.053 0.000 2.051 8 E HA -0.205 4.145 4.350 0.000 0.000 0.192 8 E C 1.982 178.642 176.600 0.101 0.000 0.991 8 E CA 1.554 57.983 56.400 0.048 0.000 0.799 8 E CB -0.088 29.682 29.700 0.116 0.000 0.748 8 E HN 0.386 nan 8.360 nan 0.000 0.449 9 I N 0.326 120.955 120.570 0.098 0.000 2.163 9 I HA -0.257 3.913 4.170 0.000 0.000 0.240 9 I C 2.470 178.767 176.117 0.300 0.000 1.081 9 I CA 0.737 62.171 61.300 0.223 0.000 1.353 9 I CB -0.260 37.842 38.000 0.170 0.000 1.054 9 I HN 0.032 nan 8.210 nan 0.000 0.407 10 V N 0.903 120.936 119.914 0.199 0.000 2.295 10 V HA -0.313 3.807 4.120 0.000 0.000 0.246 10 V C 2.019 178.203 176.094 0.150 0.000 1.049 10 V CA 2.235 64.636 62.300 0.170 0.000 1.024 10 V CB -0.756 31.143 31.823 0.128 0.000 0.648 10 V HN 0.388 nan 8.190 nan 0.000 0.447 11 D N -0.281 120.177 120.400 0.098 0.000 2.117 11 D HA -0.171 4.469 4.640 0.000 0.000 0.197 11 D C 2.146 178.493 176.300 0.077 0.000 0.987 11 D CA 1.279 55.321 54.000 0.070 0.000 0.829 11 D CB -0.259 40.563 40.800 0.038 0.000 0.961 11 D HN 0.281 nan 8.370 nan 0.000 0.460 12 K N 0.130 120.587 120.400 0.094 0.000 2.009 12 K HA -0.167 4.153 4.320 0.000 0.000 0.210 12 K C 1.859 178.485 176.600 0.043 0.000 1.049 12 K CA 1.584 57.903 56.287 0.053 0.000 0.929 12 K CB -0.628 31.906 32.500 0.057 0.000 0.714 12 K HN 0.274 nan 8.250 nan 0.000 0.440 13 H N -0.030 119.097 119.070 0.095 0.000 2.319 13 H HA -0.039 4.517 4.556 0.000 0.000 0.299 13 H C 1.790 177.159 175.328 0.069 0.000 1.092 13 H CA 2.069 58.187 56.048 0.117 0.000 1.302 13 H CB -0.065 29.788 29.762 0.152 0.000 1.373 13 H HN 0.298 nan 8.280 nan 0.000 0.497 14 N N 0.037 118.846 118.700 0.181 0.000 2.188 14 N HA -0.098 4.642 4.740 0.000 0.000 0.184 14 N C 1.957 177.492 175.510 0.043 0.000 1.018 14 N CA 1.042 54.151 53.050 0.099 0.000 0.858 14 N CB -0.341 38.193 38.487 0.079 0.000 0.989 14 N HN 0.396 nan 8.380 nan 0.000 0.426 15 A N 1.197 124.029 122.820 0.020 0.000 1.898 15 A HA -0.039 4.281 4.320 0.000 0.000 0.216 15 A C 2.394 179.941 177.584 -0.062 0.000 1.181 15 A CA 0.849 52.874 52.037 -0.019 0.000 0.620 15 A CB -0.708 18.276 19.000 -0.026 0.000 0.819 15 A HN 0.197 nan 8.150 nan 0.000 0.442 16 L N -1.160 119.999 121.223 -0.106 0.000 2.046 16 L HA -0.184 4.156 4.340 0.000 0.000 0.208 16 L C 2.843 179.670 176.870 -0.072 0.000 1.077 16 L CA 1.526 56.230 54.840 -0.227 0.000 0.747 16 L CB -0.398 41.435 42.059 -0.378 0.000 0.896 16 L HN 0.325 nan 8.230 nan 0.000 0.432 17 R N -0.013 120.491 120.500 0.007 0.000 2.115 17 R HA -0.126 4.214 4.340 0.000 0.000 0.226 17 R C 2.352 178.631 176.300 -0.035 0.000 1.100 17 R CA 1.303 57.419 56.100 0.026 0.000 0.980 17 R CB -0.173 30.171 30.300 0.073 0.000 0.875 17 R HN 0.452 nan 8.270 nan 0.000 0.445 18 R N -0.690 119.793 120.500 -0.028 0.000 2.246 18 R HA 0.152 4.492 4.340 0.000 0.000 0.199 18 R C 0.895 177.168 176.300 -0.044 0.000 0.984 18 R CA 1.024 57.098 56.100 -0.043 0.000 1.015 18 R CB 0.243 30.530 30.300 -0.023 0.000 0.930 18 R HN -0.107 nan 8.270 nan 0.000 0.475 19 S N 1.465 117.146 115.700 -0.031 0.000 2.614 19 S HA 0.123 4.593 4.470 0.000 0.000 0.230 19 S C 0.561 175.177 174.600 0.026 0.000 0.952 19 S CA -0.202 57.991 58.200 -0.012 0.000 0.949 19 S CB 0.443 63.631 63.200 -0.020 0.000 0.786 19 S HN 0.322 nan 8.310 nan 0.000 0.478 20 V N 0.712 120.631 119.914 0.009 0.000 2.673 20 V HA 0.384 4.504 4.120 0.000 0.000 0.303 20 V C -0.186 175.942 176.094 0.057 0.000 1.046 20 V CA -0.263 62.077 62.300 0.066 0.000 1.126 20 V CB 0.350 32.116 31.823 -0.095 0.000 0.934 20 V HN 0.061 nan 8.190 nan 0.000 0.487 21 K N 5.093 125.579 120.400 0.144 0.000 2.579 21 K HA 0.513 4.833 4.320 0.000 0.000 0.250 21 K C -2.445 174.243 176.600 0.147 0.000 0.952 21 K CA -1.229 55.123 56.287 0.107 0.000 0.857 21 K CB 1.774 34.333 32.500 0.097 0.000 1.123 21 K HN 0.780 nan 8.250 nan 0.000 0.433 22 P HA 0.055 nan 4.420 nan 0.000 0.272 22 P C -0.085 177.213 177.300 -0.003 0.000 1.240 22 P CA -0.192 62.910 63.100 0.005 0.000 0.791 22 P CB 0.263 31.895 31.700 -0.113 0.000 0.978 23 T N -1.974 112.557 114.554 -0.039 0.000 2.898 23 T HA 0.521 4.872 4.350 0.000 0.000 0.301 23 T C 0.196 174.815 174.700 -0.136 0.000 1.049 23 T CA -0.738 61.303 62.100 -0.100 0.000 1.095 23 T CB 0.515 69.347 68.868 -0.059 0.000 0.976 23 T HN 0.605 nan 8.240 nan 0.000 0.539 24 A N 1.900 124.556 122.820 -0.273 0.000 2.325 24 A HA 0.615 4.935 4.320 0.000 0.000 0.333 24 A C 1.102 178.630 177.584 -0.092 0.000 1.155 24 A CA -1.208 50.675 52.037 -0.257 0.000 0.814 24 A CB 0.878 19.507 19.000 -0.618 0.000 1.206 24 A HN 1.020 nan 8.150 nan 0.000 0.482 25 R N 0.732 121.221 120.500 -0.017 0.000 2.362 25 R HA 0.112 4.453 4.340 0.000 0.000 0.227 25 R C -0.241 176.047 176.300 -0.020 0.000 0.905 25 R CA 0.612 56.700 56.100 -0.020 0.000 1.067 25 R CB 0.112 30.405 30.300 -0.010 0.000 1.078 25 R HN 0.620 nan 8.270 nan 0.000 0.516 26 N N 0.036 118.729 118.700 -0.012 0.000 2.261 26 N HA 0.017 4.757 4.740 0.000 0.000 0.241 26 N C -0.695 174.884 175.510 0.116 0.000 1.374 26 N CA -0.549 52.517 53.050 0.026 0.000 0.802 26 N CB -0.049 38.405 38.487 -0.055 0.000 1.339 26 N HN 0.037 nan 8.380 nan 0.000 0.498 27 M N 1.999 121.627 119.600 0.047 0.000 2.350 27 M HA 0.283 4.763 4.480 0.000 0.000 0.338 27 M C -0.626 175.711 176.300 0.063 0.000 1.559 27 M CA -0.143 55.189 55.300 0.053 0.000 1.217 27 M CB 0.009 32.571 32.600 -0.063 0.000 1.808 27 M HN 0.155 nan 8.290 nan 0.000 0.458 28 L N 4.210 125.489 121.223 0.095 0.000 2.426 28 L HA 0.177 4.517 4.340 0.000 0.000 0.271 28 L C 0.728 177.644 176.870 0.077 0.000 1.169 28 L CA -0.121 54.762 54.840 0.072 0.000 0.836 28 L CB 0.594 42.695 42.059 0.070 0.000 1.112 28 L HN 0.607 nan 8.230 nan 0.000 0.465 29 Q N 2.930 122.767 119.800 0.062 0.000 2.313 29 Q HA 0.210 4.550 4.340 0.000 0.000 0.266 29 Q C -0.511 175.544 176.000 0.091 0.000 0.989 29 Q CA -0.051 55.791 55.803 0.065 0.000 0.890 29 Q CB 0.956 29.721 28.738 0.046 0.000 1.200 29 Q HN 0.533 nan 8.270 nan 0.000 0.396 30 M N 3.429 123.079 119.600 0.084 0.000 2.291 30 M HA 0.322 4.802 4.480 0.000 0.000 0.324 30 M C -0.222 176.107 176.300 0.049 0.000 1.148 30 M CA 0.140 55.474 55.300 0.058 0.000 1.104 30 M CB 1.095 33.708 32.600 0.022 0.000 1.483 30 M HN 0.529 nan 8.290 nan 0.000 0.467 31 K N 0.694 121.104 120.400 0.017 0.000 2.556 31 K HA 0.272 4.592 4.320 0.000 0.000 0.274 31 K C -1.724 174.888 176.600 0.019 0.000 0.966 31 K CA -0.904 55.411 56.287 0.046 0.000 0.865 31 K CB 1.543 34.081 32.500 0.063 0.000 1.444 31 K HN 0.780 nan 8.250 nan 0.000 0.433 32 W N 3.338 124.570 121.300 -0.113 0.000 2.190 32 W HA 0.170 4.830 4.660 -0.000 0.000 0.330 32 W C -0.895 175.555 176.519 -0.115 0.000 1.299 32 W CA 0.300 57.560 57.345 -0.141 0.000 1.215 32 W CB 1.010 30.379 29.460 -0.152 0.000 1.147 32 W HN 0.709 nan 8.180 nan 0.000 0.563 33 N N 3.101 121.397 118.700 -0.673 0.000 2.461 33 N HA 0.078 4.818 4.740 0.000 0.000 0.284 33 N C -0.069 175.166 175.510 -0.459 0.000 1.049 33 N CA -0.184 52.629 53.050 -0.395 0.000 0.889 33 N CB 1.873 40.170 38.487 -0.317 0.000 1.365 33 N HN 0.276 nan 8.380 nan 0.000 0.499 34 S N 1.585 117.247 115.700 -0.063 0.000 2.428 34 S HA -0.095 4.375 4.470 0.000 0.000 0.230 34 S C 1.487 176.113 174.600 0.043 0.000 1.014 34 S CA 0.370 58.627 58.200 0.095 0.000 0.957 34 S CB -0.270 63.050 63.200 0.200 0.000 0.784 34 S HN 0.603 nan 8.310 nan 0.000 0.499 35 H N 2.028 121.059 119.070 -0.065 0.000 2.321 35 H HA 0.047 4.603 4.556 0.000 0.000 0.300 35 H C 2.292 177.568 175.328 -0.087 0.000 1.087 35 H CA 1.668 57.682 56.048 -0.057 0.000 1.319 35 H CB -0.473 29.251 29.762 -0.063 0.000 1.379 35 H HN 0.382 nan 8.280 nan 0.000 0.501 36 A N 0.851 123.683 122.820 0.020 0.000 1.933 36 A HA -0.063 4.257 4.320 0.000 0.000 0.218 36 A C 2.709 180.222 177.584 -0.117 0.000 1.175 36 A CA 1.758 53.737 52.037 -0.097 0.000 0.628 36 A CB -0.936 17.908 19.000 -0.260 0.000 0.814 36 A HN 0.532 nan 8.150 nan 0.000 0.444 37 A N -0.843 121.871 122.820 -0.177 0.000 1.930 37 A HA -0.185 4.135 4.320 0.000 0.000 0.217 37 A C 2.119 179.759 177.584 0.093 0.000 1.175 37 A CA 1.662 53.675 52.037 -0.040 0.000 0.627 37 A CB -0.473 18.606 19.000 0.131 0.000 0.815 37 A HN 0.643 nan 8.150 nan 0.000 0.443 38 Q N -0.368 119.471 119.800 0.066 0.000 2.046 38 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 38 Q C 1.896 177.939 176.000 0.073 0.000 0.975 38 Q CA 1.342 57.180 55.803 0.058 0.000 0.836 38 Q CB -0.165 28.559 28.738 -0.023 0.000 0.896 38 Q HN 0.625 nan 8.270 nan 0.000 0.428 39 N N 0.564 119.310 118.700 0.076 0.000 2.104 39 N HA -0.162 4.578 4.740 0.000 0.000 0.190 39 N C 1.663 177.265 175.510 0.154 0.000 1.024 39 N CA 1.436 54.550 53.050 0.106 0.000 0.853 39 N CB -0.269 38.278 38.487 0.100 0.000 1.008 39 N HN 0.229 nan 8.380 nan 0.000 0.424 40 A N 1.391 124.299 122.820 0.148 0.000 1.933 40 A HA -0.162 4.158 4.320 0.000 0.000 0.218 40 A C 2.215 179.960 177.584 0.268 0.000 1.175 40 A CA 1.501 53.674 52.037 0.226 0.000 0.628 40 A CB -0.459 18.653 19.000 0.187 0.000 0.814 40 A HN 0.303 nan 8.150 nan 0.000 0.444 41 K N -0.373 120.151 120.400 0.206 0.000 2.032 41 K HA -0.164 4.156 4.320 0.000 0.000 0.209 41 K C 2.248 178.939 176.600 0.153 0.000 1.048 41 K CA 1.523 57.914 56.287 0.173 0.000 0.927 41 K CB -0.222 32.364 32.500 0.143 0.000 0.712 41 K HN 0.397 nan 8.250 nan 0.000 0.441 42 R N -0.506 120.090 120.500 0.159 0.000 2.159 42 R HA -0.175 4.165 4.340 0.000 0.000 0.237 42 R C 2.129 178.564 176.300 0.225 0.000 1.131 42 R CA 1.660 57.853 56.100 0.155 0.000 0.982 42 R CB -0.251 30.137 30.300 0.146 0.000 0.868 42 R HN 0.560 nan 8.270 nan 0.000 0.453 43 W N 0.503 121.844 121.300 0.069 0.000 2.488 43 W HA -0.047 4.613 4.660 0.000 0.000 0.304 43 W C 1.963 178.532 176.519 0.082 0.000 1.175 43 W CA 0.954 58.344 57.345 0.075 0.000 1.365 43 W CB -0.183 29.330 29.460 0.089 0.000 1.131 43 W HN 0.097 nan 8.180 nan 0.000 0.520 44 A N 1.055 123.921 122.820 0.077 0.000 1.948 44 A HA -0.287 4.033 4.320 0.000 0.000 0.220 44 A C 1.510 179.017 177.584 -0.128 0.000 1.177 44 A CA 2.380 54.399 52.037 -0.030 0.000 0.636 44 A CB -1.078 17.995 19.000 0.122 0.000 0.815 44 A HN 0.301 nan 8.150 nan 0.000 0.449 45 D N -0.433 119.919 120.400 -0.079 0.000 2.178 45 D HA -0.110 4.530 4.640 0.000 0.000 0.201 45 D C 1.955 178.160 176.300 -0.158 0.000 0.980 45 D CA 0.943 54.888 54.000 -0.090 0.000 0.842 45 D CB -0.338 40.443 40.800 -0.032 0.000 0.948 45 D HN 0.538 nan 8.370 nan 0.000 0.472 46 R N -0.304 120.039 120.500 -0.261 0.000 2.339 46 R HA 0.058 4.398 4.340 0.000 0.000 0.199 46 R C 0.632 176.725 176.300 -0.344 0.000 1.018 46 R CA 0.116 56.025 56.100 -0.319 0.000 1.036 46 R CB -0.484 29.542 30.300 -0.456 0.000 0.899 46 R HN 0.012 nan 8.270 nan 0.000 0.473 47 c N 1.425 119.830 118.600 -0.325 0.000 4.167 47 c HA -0.122 4.448 4.570 0.000 0.000 0.302 47 c C -0.008 173.956 174.090 -0.209 0.000 1.384 47 c CA 0.735 56.928 56.329 -0.228 0.000 2.041 47 c CB -2.601 39.810 42.510 -0.163 0.000 1.303 47 c HN 0.439 nan 8.230 nan 0.000 0.718 48 T N 0.705 115.072 114.554 -0.311 0.000 2.847 48 T HA 0.408 4.758 4.350 0.000 0.000 0.291 48 T C -0.394 174.305 174.700 -0.003 0.000 0.998 48 T CA -0.231 61.765 62.100 -0.172 0.000 0.967 48 T CB 0.836 69.556 68.868 -0.246 0.000 0.954 48 T HN 0.172 nan 8.240 nan 0.000 0.441 49 F N 4.572 124.498 119.950 -0.041 0.000 2.651 49 F HA 0.574 5.101 4.527 0.000 0.000 0.347 49 F C 0.341 176.192 175.800 0.085 0.000 1.284 49 F CA -0.758 57.257 58.000 0.024 0.000 1.175 49 F CB -1.013 37.983 39.000 -0.006 0.000 1.542 49 F HN 0.735 nan 8.300 nan 0.000 0.661 50 A N 3.578 126.367 122.820 -0.051 0.000 2.586 50 A HA 0.395 4.715 4.320 0.000 0.000 0.291 50 A C -1.328 176.338 177.584 0.137 0.000 1.062 50 A CA -0.840 51.173 52.037 -0.039 0.000 0.666 50 A CB 0.802 19.895 19.000 0.155 0.000 1.281 50 A HN 0.461 nan 8.150 nan 0.000 0.421 51 H N 1.271 120.362 119.070 0.034 0.000 2.629 51 H HA 0.386 4.943 4.556 0.000 0.000 0.357 51 H C 1.011 176.001 175.328 -0.564 0.000 1.121 51 H CA 1.059 57.010 56.048 -0.160 0.000 1.406 51 H CB 1.298 30.960 29.762 -0.167 0.000 1.456 51 H HN 0.810 nan 8.280 nan 0.000 0.579 52 S N 3.351 118.413 115.700 -1.063 0.000 2.576 52 S HA 0.205 4.675 4.470 0.000 0.000 0.276 52 S C -2.594 171.626 174.600 -0.633 0.000 1.339 52 S CA -1.453 55.813 58.200 -1.556 0.000 1.039 52 S CB 0.800 63.106 63.200 -1.491 0.000 0.902 52 S HN 0.328 nan 8.310 nan 0.000 0.516 53 P HA 0.182 nan 4.420 nan 0.000 0.264 53 P C -1.945 175.230 177.300 -0.208 0.000 1.193 53 P CA -1.108 61.852 63.100 -0.233 0.000 0.763 53 P CB -0.112 31.505 31.700 -0.139 0.000 0.810 54 P HA -0.232 nan 4.420 nan 0.000 0.217 54 P C 0.899 178.130 177.300 -0.115 0.000 1.148 54 P CA 1.605 64.614 63.100 -0.152 0.000 0.834 54 P CB -0.281 31.337 31.700 -0.137 0.000 0.783 55 N N -1.681 116.965 118.700 -0.090 0.000 2.467 55 N HA -0.075 4.665 4.740 0.000 0.000 0.184 55 N C 1.077 176.561 175.510 -0.042 0.000 1.106 55 N CA 1.348 54.361 53.050 -0.060 0.000 0.892 55 N CB -1.749 36.712 38.487 -0.043 0.000 0.969 55 N HN 0.164 nan 8.380 nan 0.000 0.454 56 T N -1.881 112.639 114.554 -0.057 0.000 3.088 56 T HA 0.024 4.374 4.350 0.000 0.000 0.259 56 T C 0.850 175.540 174.700 -0.017 0.000 1.122 56 T CA -0.185 61.902 62.100 -0.023 0.000 1.095 56 T CB -0.264 68.590 68.868 -0.024 0.000 0.930 56 T HN 0.482 nan 8.240 nan 0.000 0.508 57 R N 1.692 122.158 120.500 -0.058 0.000 2.989 57 R HA 0.366 4.706 4.340 0.000 0.000 0.340 57 R C -0.553 175.702 176.300 -0.074 0.000 1.205 57 R CA -0.648 55.420 56.100 -0.053 0.000 1.235 57 R CB -0.231 30.018 30.300 -0.086 0.000 1.394 57 R HN 0.299 nan 8.270 nan 0.000 0.598 58 T N -1.950 112.565 114.554 -0.065 0.000 2.794 58 T HA 0.408 4.758 4.350 0.000 0.000 0.280 58 T C 0.039 174.593 174.700 -0.242 0.000 0.987 58 T CA -0.744 61.283 62.100 -0.121 0.000 0.993 58 T CB 2.132 70.944 68.868 -0.094 0.000 0.939 58 T HN 0.024 nan 8.240 nan 0.000 0.449 59 V N 4.436 124.156 119.914 -0.323 0.000 2.288 59 V HA 0.549 4.669 4.120 0.000 0.000 0.266 59 V C 1.567 177.411 176.094 -0.417 0.000 1.048 59 V CA 0.643 62.594 62.300 -0.582 0.000 0.842 59 V CB -0.337 31.244 31.823 -0.403 0.000 1.064 59 V HN 1.383 nan 8.190 nan 0.000 0.472 60 G N 5.307 113.849 108.800 -0.430 0.000 4.011 60 G HA2 -0.472 3.488 3.960 0.000 0.000 0.348 60 G HA3 -0.472 3.488 3.960 0.000 0.000 0.348 60 G C 1.134 175.958 174.900 -0.127 0.000 1.310 60 G CA 1.377 46.362 45.100 -0.192 0.000 1.056 60 G HN 0.653 nan 8.290 nan 0.000 0.728 61 K N -0.025 120.307 120.400 -0.114 0.000 2.244 61 K HA 0.451 4.772 4.320 0.000 0.000 0.200 61 K C 1.015 177.569 176.600 -0.078 0.000 1.052 61 K CA 0.059 56.302 56.287 -0.073 0.000 0.980 61 K CB -0.060 32.408 32.500 -0.053 0.000 0.838 61 K HN 0.386 nan 8.250 nan 0.000 0.481 62 L N 2.741 123.901 121.223 -0.105 0.000 2.360 62 L HA 0.248 4.588 4.340 0.000 0.000 0.276 62 L C -0.064 176.737 176.870 -0.115 0.000 1.121 62 L CA -0.075 54.706 54.840 -0.098 0.000 0.845 62 L CB 1.091 43.084 42.059 -0.110 0.000 1.143 62 L HN 0.031 nan 8.230 nan 0.000 0.452 63 R N 2.288 122.730 120.500 -0.096 0.000 2.297 63 R HA 0.431 4.771 4.340 0.000 0.000 0.308 63 R C -1.010 175.217 176.300 -0.121 0.000 1.029 63 R CA -0.605 55.431 56.100 -0.106 0.000 0.929 63 R CB 0.934 31.177 30.300 -0.094 0.000 1.046 63 R HN 0.609 nan 8.270 nan 0.000 0.461 64 c N 2.027 120.549 118.600 -0.129 0.000 2.366 64 c HA 0.583 5.153 4.570 0.000 0.000 0.345 64 c C 1.254 175.261 174.090 -0.138 0.000 1.209 64 c CA -0.669 55.584 56.329 -0.128 0.000 2.050 64 c CB 1.220 43.657 42.510 -0.121 0.000 2.359 64 c HN 0.947 nan 8.230 nan 0.000 0.527 65 G N 0.590 109.311 108.800 -0.130 0.000 2.543 65 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 65 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 65 G C -1.199 173.660 174.900 -0.070 0.000 1.310 65 G CA -0.092 44.899 45.100 -0.182 0.000 1.025 65 G HN 0.814 nan 8.290 nan 0.000 0.502 66 E N -1.001 119.122 120.200 -0.128 0.000 2.321 66 E HA 0.194 4.544 4.350 0.000 0.000 0.281 66 E C -1.276 175.363 176.600 0.065 0.000 0.910 66 E CA -0.520 55.904 56.400 0.040 0.000 0.770 66 E CB 1.488 31.233 29.700 0.075 0.000 1.225 66 E HN 0.566 nan 8.360 nan 0.000 0.417 67 N N 4.060 122.791 118.700 0.053 0.000 2.361 67 N HA 0.561 5.301 4.740 0.000 0.000 0.302 67 N C -0.846 174.655 175.510 -0.015 0.000 1.074 67 N CA -0.512 52.364 53.050 -0.291 0.000 0.850 67 N CB 1.538 39.238 38.487 -1.312 0.000 1.228 67 N HN 0.279 nan 8.380 nan 0.000 0.491 68 I N 1.246 121.927 120.570 0.186 0.000 2.828 68 I HA 0.526 4.697 4.170 0.000 0.000 0.302 68 I C -1.414 175.330 176.117 1.044 0.000 1.101 68 I CA -0.896 60.780 61.300 0.626 0.000 1.031 68 I CB 2.156 40.313 38.000 0.261 0.000 1.231 68 I HN 0.459 nan 8.210 nan 0.000 0.427 69 F N 5.550 125.988 119.950 0.813 0.000 2.604 69 F HA 0.602 5.129 4.527 0.000 0.000 0.316 69 F C -1.571 174.393 175.800 0.274 0.000 1.136 69 F CA -0.535 57.746 58.000 0.469 0.000 0.989 69 F CB 1.892 40.909 39.000 0.029 0.000 1.258 69 F HN 0.399 nan 8.300 nan 0.000 0.451 70 M N 5.766 124.848 119.600 -0.863 0.000 2.321 70 M HA 0.657 5.137 4.480 0.000 0.000 0.315 70 M C -1.361 174.302 176.300 -1.063 0.000 1.052 70 M CA -0.275 54.539 55.300 -0.810 0.000 0.936 70 M CB 1.759 33.770 32.600 -0.982 0.000 1.639 70 M HN 0.748 nan 8.290 nan 0.000 0.433 71 S N 1.370 116.765 115.700 -0.508 0.000 2.599 71 S HA 0.522 4.992 4.470 0.000 0.000 0.287 71 S C 0.284 174.924 174.600 0.067 0.000 1.105 71 S CA -0.291 57.769 58.200 -0.233 0.000 0.899 71 S CB 1.670 64.896 63.200 0.043 0.000 1.100 71 S HN 0.756 nan 8.310 nan 0.000 0.482 72 S N -0.496 115.256 115.700 0.087 0.000 2.558 72 S HA 0.241 4.711 4.470 0.000 0.000 0.217 72 S C 0.269 175.009 174.600 0.233 0.000 0.975 72 S CA 0.063 58.353 58.200 0.151 0.000 0.912 72 S CB -0.364 62.869 63.200 0.056 0.000 0.776 72 S HN 0.690 nan 8.310 nan 0.000 0.526 73 Q N 1.469 121.328 119.800 0.099 0.000 2.359 73 Q HA 0.515 4.855 4.340 0.000 0.000 0.274 73 Q C -3.076 172.608 176.000 -0.527 0.000 1.074 73 Q CA -2.238 53.428 55.803 -0.229 0.000 0.810 73 Q CB 2.345 30.978 28.738 -0.176 0.000 1.342 73 Q HN 0.007 nan 8.270 nan 0.000 0.427 74 P HA 0.057 nan 4.420 nan 0.000 0.265 74 P C -1.046 176.003 177.300 -0.419 0.000 1.193 74 P CA 0.515 63.209 63.100 -0.677 0.000 0.765 74 P CB 0.292 31.639 31.700 -0.588 0.000 0.823 75 F N 3.155 123.005 119.950 -0.166 0.000 2.577 75 F HA 0.427 4.954 4.527 0.000 0.000 0.318 75 F C -1.687 173.923 175.800 -0.317 0.000 1.065 75 F CA -2.109 55.730 58.000 -0.269 0.000 0.929 75 F CB 1.752 40.529 39.000 -0.371 0.000 1.237 75 F HN 0.218 nan 8.300 nan 0.000 0.468 76 P HA -0.024 nan 4.420 nan 0.000 0.272 76 P C 0.196 177.411 177.300 -0.142 0.000 1.223 76 P CA -0.021 63.050 63.100 -0.048 0.000 0.784 76 P CB 0.824 32.530 31.700 0.010 0.000 0.923 77 W N 1.025 122.331 121.300 0.010 0.000 2.363 77 W HA -0.177 4.483 4.660 0.000 0.000 0.296 77 W C 2.610 179.071 176.519 -0.096 0.000 1.212 77 W CA 1.718 59.060 57.345 -0.005 0.000 1.260 77 W CB -0.693 28.872 29.460 0.175 0.000 1.131 77 W HN 0.353 nan 8.180 nan 0.000 0.530 78 S N -0.821 114.978 115.700 0.165 0.000 2.423 78 S HA -0.048 4.422 4.470 0.000 0.000 0.231 78 S C 1.957 176.511 174.600 -0.078 0.000 1.014 78 S CA 1.054 59.283 58.200 0.050 0.000 0.965 78 S CB -1.045 62.188 63.200 0.054 0.000 0.785 78 S HN 0.314 nan 8.310 nan 0.000 0.495 79 G N 1.592 110.307 108.800 -0.142 0.000 2.396 79 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 79 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 79 G C 1.381 175.953 174.900 -0.547 0.000 1.166 79 G CA 0.672 45.623 45.100 -0.249 0.000 0.793 79 G HN 0.429 nan 8.290 nan 0.000 0.533 80 V N 0.828 120.275 119.914 -0.780 0.000 2.255 80 V HA -0.194 3.926 4.120 0.000 0.000 0.247 80 V C 3.043 178.498 176.094 -1.065 0.000 1.051 80 V CA 1.730 63.219 62.300 -1.352 0.000 1.018 80 V CB -0.510 30.459 31.823 -1.423 0.000 0.641 80 V HN 0.241 nan 8.190 nan 0.000 0.445 81 V N -0.384 119.256 119.914 -0.457 0.000 2.427 81 V HA -0.273 3.848 4.120 0.000 0.000 0.248 81 V C 2.400 178.491 176.094 -0.005 0.000 1.051 81 V CA 2.050 64.316 62.300 -0.058 0.000 1.048 81 V CB -0.702 31.104 31.823 -0.028 0.000 0.666 81 V HN 0.570 nan 8.190 nan 0.000 0.456 82 Q N 1.101 120.835 119.800 -0.110 0.000 2.050 82 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 82 Q C 2.177 178.195 176.000 0.030 0.000 0.980 82 Q CA 2.360 58.154 55.803 -0.014 0.000 0.840 82 Q CB -0.700 27.997 28.738 -0.069 0.000 0.898 82 Q HN 0.554 nan 8.270 nan 0.000 0.424 83 A N -0.426 122.279 122.820 -0.192 0.000 1.908 83 A HA -0.180 4.140 4.320 0.000 0.000 0.218 83 A C 1.843 179.463 177.584 0.061 0.000 1.181 83 A CA 1.541 53.471 52.037 -0.179 0.000 0.627 83 A CB -1.205 17.493 19.000 -0.503 0.000 0.818 83 A HN 0.643 nan 8.150 nan 0.000 0.445 84 W N -1.527 119.797 121.300 0.040 0.000 2.388 84 W HA -0.110 4.550 4.660 0.000 0.000 0.294 84 W C 2.166 178.830 176.519 0.241 0.000 1.212 84 W CA 0.889 58.328 57.345 0.156 0.000 1.271 84 W CB -1.328 28.245 29.460 0.188 0.000 1.126 84 W HN 0.608 nan 8.180 nan 0.000 0.535 85 Y N 1.688 122.199 120.300 0.352 0.000 2.263 85 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 85 Y C 1.769 177.845 175.900 0.293 0.000 1.130 85 Y CA 1.870 60.185 58.100 0.359 0.000 1.179 85 Y CB -0.470 38.134 38.460 0.240 0.000 0.998 85 Y HN -0.263 nan 8.280 nan 0.000 0.532 86 D N 0.609 121.161 120.400 0.253 0.000 2.392 86 D HA -0.118 4.522 4.640 0.000 0.000 0.228 86 D C 1.231 177.550 176.300 0.033 0.000 1.003 86 D CA 0.758 54.825 54.000 0.112 0.000 0.917 86 D CB -0.219 40.653 40.800 0.120 0.000 0.890 86 D HN 0.587 nan 8.370 nan 0.000 0.532 87 E N 0.084 120.327 120.200 0.071 0.000 2.515 87 E HA -0.083 4.267 4.350 0.000 0.000 0.201 87 E C 1.866 178.385 176.600 -0.135 0.000 1.071 87 E CA -0.128 56.306 56.400 0.056 0.000 0.880 87 E CB 0.128 29.943 29.700 0.192 0.000 0.828 87 E HN 0.406 nan 8.360 nan 0.000 0.540 88 I N 0.770 121.109 120.570 -0.385 0.000 2.617 88 I HA -0.209 3.961 4.170 0.000 0.000 0.256 88 I C 1.456 177.456 176.117 -0.195 0.000 1.167 88 I CA 0.907 61.831 61.300 -0.626 0.000 1.469 88 I CB 0.183 37.605 38.000 -0.963 0.000 1.098 88 I HN -0.086 nan 8.210 nan 0.000 0.436 89 K N 0.863 121.202 120.400 -0.102 0.000 2.442 89 K HA -0.133 4.187 4.320 0.000 0.000 0.199 89 K C 0.692 177.291 176.600 -0.001 0.000 1.044 89 K CA 0.933 57.205 56.287 -0.025 0.000 0.941 89 K CB -0.130 32.371 32.500 0.002 0.000 0.759 89 K HN 0.289 nan 8.250 nan 0.000 0.472 90 N N -0.754 117.952 118.700 0.010 0.000 2.235 90 N HA 0.124 4.864 4.740 0.000 0.000 0.231 90 N C -1.265 174.287 175.510 0.070 0.000 1.177 90 N CA -0.144 52.927 53.050 0.036 0.000 0.874 90 N CB 0.463 38.982 38.487 0.053 0.000 1.097 90 N HN 0.017 nan 8.380 nan 0.000 0.518 91 F N 0.302 120.170 119.950 -0.136 0.000 2.551 91 F HA 0.677 5.204 4.527 0.000 0.000 0.316 91 F C -0.936 174.803 175.800 -0.101 0.000 1.089 91 F CA -1.082 56.834 58.000 -0.139 0.000 0.915 91 F CB 1.474 40.307 39.000 -0.279 0.000 1.186 91 F HN -0.268 nan 8.300 nan 0.000 0.456 92 V N 7.080 126.546 119.914 -0.747 0.000 2.733 92 V HA 0.346 4.466 4.120 0.000 0.000 0.306 92 V C -1.630 174.053 176.094 -0.686 0.000 1.084 92 V CA -0.734 61.297 62.300 -0.448 0.000 0.905 92 V CB 1.526 33.223 31.823 -0.211 0.000 1.010 92 V HN 0.773 nan 8.190 nan 0.000 0.424 93 Y N 6.461 126.552 120.300 -0.349 0.000 2.717 93 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 93 Y C 1.423 177.199 175.900 -0.207 0.000 1.217 93 Y CA 2.259 60.244 58.100 -0.191 0.000 1.506 93 Y CB 1.018 39.506 38.460 0.046 0.000 1.268 93 Y HN 1.252 nan 8.280 nan 0.000 0.561 94 G N 4.381 112.725 108.800 -0.760 0.000 2.420 94 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 94 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 94 G C 0.822 175.516 174.900 -0.344 0.000 1.117 94 G CA 0.335 45.135 45.100 -0.501 0.000 0.657 94 G HN 0.555 nan 8.290 nan 0.000 0.512 95 I N 1.598 121.957 120.570 -0.351 0.000 2.141 95 I HA 0.313 4.483 4.170 0.000 0.000 0.236 95 I C 2.409 178.357 176.117 -0.282 0.000 1.071 95 I CA 2.941 64.076 61.300 -0.275 0.000 1.345 95 I CB -1.774 36.075 38.000 -0.252 0.000 1.066 95 I HN 1.574 nan 8.210 nan 0.000 0.406 96 G N 0.112 108.619 108.800 -0.489 0.000 2.715 96 G HA2 -0.107 3.853 3.960 0.000 0.000 0.221 96 G HA3 -0.107 3.853 3.960 0.000 0.000 0.221 96 G C 0.002 174.805 174.900 -0.162 0.000 1.204 96 G CA -0.065 44.871 45.100 -0.272 0.000 1.063 96 G HN 0.699 nan 8.290 nan 0.000 0.586 97 A N 0.874 123.699 122.820 0.009 0.000 2.524 97 A HA 0.524 4.844 4.320 0.000 0.000 0.250 97 A C 0.557 178.126 177.584 -0.025 0.000 1.078 97 A CA 1.475 53.532 52.037 0.033 0.000 0.761 97 A CB 0.230 19.257 19.000 0.045 0.000 1.012 97 A HN 0.988 nan 8.150 nan 0.000 0.500 98 K N 5.164 125.554 120.400 -0.016 0.000 2.664 98 K HA 0.323 4.643 4.320 0.000 0.000 0.234 98 K C -3.047 173.551 176.600 -0.005 0.000 0.980 98 K CA -1.806 54.461 56.287 -0.032 0.000 0.996 98 K CB 1.845 34.303 32.500 -0.070 0.000 1.190 98 K HN 0.519 nan 8.250 nan 0.000 0.479 99 P HA 0.195 nan 4.420 nan 0.000 0.272 99 P C -2.234 175.068 177.300 0.003 0.000 1.240 99 P CA -1.075 62.024 63.100 -0.002 0.000 0.791 99 P CB 0.218 31.921 31.700 0.005 0.000 0.978 100 P HA -0.090 nan 4.420 nan 0.000 0.226 100 P C 1.327 178.635 177.300 0.012 0.000 1.146 100 P CA 1.672 64.771 63.100 -0.000 0.000 0.773 100 P CB -0.416 31.280 31.700 -0.006 0.000 0.772 101 G N -1.694 107.117 108.800 0.018 0.000 2.986 101 G HA2 0.004 3.964 3.960 0.000 0.000 0.213 101 G HA3 0.004 3.964 3.960 0.000 0.000 0.213 101 G C 0.426 175.350 174.900 0.040 0.000 1.156 101 G CA 0.004 45.120 45.100 0.026 0.000 0.763 101 G HN 0.176 nan 8.290 nan 0.000 0.547 102 S N -0.033 115.694 115.700 0.045 0.000 2.563 102 S HA 0.252 4.722 4.470 0.000 0.000 0.284 102 S C 0.235 174.883 174.600 0.079 0.000 1.331 102 S CA -0.299 57.939 58.200 0.064 0.000 1.047 102 S CB 1.854 65.094 63.200 0.066 0.000 0.859 102 S HN 0.035 nan 8.310 nan 0.000 0.514 103 V N 3.915 123.890 119.914 0.101 0.000 2.432 103 V HA 0.300 4.420 4.120 0.000 0.000 0.275 103 V C 0.788 176.965 176.094 0.138 0.000 1.043 103 V CA -0.149 62.220 62.300 0.115 0.000 0.925 103 V CB 0.530 32.450 31.823 0.162 0.000 0.985 103 V HN 0.889 nan 8.190 nan 0.000 0.466 104 I N 0.989 121.620 120.570 0.102 0.000 4.670 104 I HA 0.398 4.568 4.170 0.000 0.000 0.339 104 I C 1.793 177.937 176.117 0.045 0.000 1.310 104 I CA 0.345 61.725 61.300 0.133 0.000 1.288 104 I CB 0.277 38.414 38.000 0.228 0.000 1.427 104 I HN 0.542 nan 8.210 nan 0.000 0.494 105 G N 1.037 109.760 108.800 -0.129 0.000 2.535 105 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 105 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 105 G C 1.065 175.693 174.900 -0.453 0.000 1.122 105 G CA 1.221 46.128 45.100 -0.322 0.000 0.769 105 G HN 0.579 nan 8.290 nan 0.000 0.549 106 H N -2.768 116.275 119.070 -0.046 0.000 2.476 106 H HA 0.111 4.667 4.556 0.000 0.000 0.292 106 H C 1.955 177.261 175.328 -0.038 0.000 1.019 106 H CA 0.513 56.486 56.048 -0.126 0.000 1.330 106 H CB -0.094 29.622 29.762 -0.078 0.000 1.451 106 H HN 0.324 nan 8.280 nan 0.000 0.535 107 Y N 2.216 122.543 120.300 0.044 0.000 2.145 107 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 107 Y C 2.633 178.492 175.900 -0.068 0.000 1.145 107 Y CA 1.971 60.052 58.100 -0.032 0.000 1.148 107 Y CB -0.627 37.715 38.460 -0.197 0.000 0.981 107 Y HN 0.248 nan 8.280 nan 0.000 0.507 108 T N -1.977 112.398 114.554 -0.298 0.000 2.867 108 T HA -0.201 4.149 4.350 0.000 0.000 0.268 108 T C 1.743 176.381 174.700 -0.103 0.000 1.057 108 T CA 1.410 63.346 62.100 -0.274 0.000 1.136 108 T CB -0.476 68.392 68.868 -0.001 0.000 0.874 108 T HN 0.405 nan 8.240 nan 0.000 0.466 109 Q N 0.923 120.573 119.800 -0.249 0.000 2.172 109 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 109 Q C 2.138 177.934 176.000 -0.340 0.000 0.964 109 Q CA 1.116 56.671 55.803 -0.414 0.000 0.855 109 Q CB -0.755 27.564 28.738 -0.698 0.000 0.918 109 Q HN 0.482 nan 8.270 nan 0.000 0.444 110 V N -0.075 119.750 119.914 -0.148 0.000 2.358 110 V HA -0.146 3.974 4.120 0.000 0.000 0.246 110 V C 1.837 178.055 176.094 0.208 0.000 1.047 110 V CA 1.633 64.048 62.300 0.193 0.000 1.035 110 V CB -0.159 31.834 31.823 0.283 0.000 0.658 110 V HN 0.501 nan 8.190 nan 0.000 0.452 111 V N -4.118 115.801 119.914 0.008 0.000 3.342 111 V HA 0.205 4.325 4.120 0.000 0.000 0.322 111 V C 0.560 176.779 176.094 0.209 0.000 1.370 111 V CA -0.784 61.563 62.300 0.078 0.000 1.170 111 V CB -0.591 31.211 31.823 -0.036 0.000 1.101 111 V HN 0.583 nan 8.190 nan 0.000 0.442 112 W N 2.773 124.076 121.300 0.006 0.000 2.469 112 W HA 0.132 4.792 4.660 0.000 0.000 0.321 112 W C 1.519 178.096 176.519 0.097 0.000 1.415 112 W CA -0.027 57.348 57.345 0.051 0.000 1.308 112 W CB 0.533 29.948 29.460 -0.074 0.000 1.368 112 W HN 0.731 nan 8.180 nan 0.000 0.546 113 Y N 4.378 124.517 120.300 -0.267 0.000 2.139 113 Y HA -0.336 4.214 4.550 0.000 0.000 0.282 113 Y C 1.797 177.678 175.900 -0.033 0.000 1.179 113 Y CA 2.386 60.401 58.100 -0.140 0.000 1.161 113 Y CB -0.658 37.692 38.460 -0.182 0.000 0.970 113 Y HN 0.282 nan 8.280 nan 0.000 0.511 114 K N 1.014 120.806 120.400 -1.014 0.000 2.361 114 K HA 0.183 4.503 4.320 0.000 0.000 0.196 114 K C -0.037 176.569 176.600 0.011 0.000 1.039 114 K CA 0.383 56.271 56.287 -0.666 0.000 1.001 114 K CB -0.074 31.889 32.500 -0.895 0.000 0.795 114 K HN 0.258 nan 8.250 nan 0.000 0.495 115 S N 1.088 116.899 115.700 0.184 0.000 2.405 115 S HA 0.073 4.543 4.470 0.000 0.000 0.291 115 S C 0.125 174.798 174.600 0.122 0.000 1.137 115 S CA -0.406 57.892 58.200 0.163 0.000 1.061 115 S CB 0.072 63.407 63.200 0.226 0.000 1.001 115 S HN 0.580 nan 8.310 nan 0.000 0.507 116 H N 1.451 120.520 119.070 -0.002 0.000 3.058 116 H HA 0.469 5.026 4.556 0.000 0.000 0.258 116 H C -0.112 175.180 175.328 -0.060 0.000 1.015 116 H CA -0.430 55.606 56.048 -0.020 0.000 1.210 116 H CB 0.088 29.837 29.762 -0.021 0.000 1.481 116 H HN 0.372 nan 8.280 nan 0.000 0.492 117 L N 1.804 122.672 121.223 -0.592 0.000 2.309 117 L HA 0.474 4.814 4.340 0.000 0.000 0.282 117 L C -0.822 175.797 176.870 -0.419 0.000 1.036 117 L CA -0.945 53.619 54.840 -0.460 0.000 0.806 117 L CB 2.437 44.186 42.059 -0.518 0.000 1.220 117 L HN 0.279 nan 8.230 nan 0.000 0.429 118 I N 1.219 121.497 120.570 -0.486 0.000 2.607 118 I HA 0.695 4.865 4.170 0.000 0.000 0.290 118 I C -0.749 174.784 176.117 -0.973 0.000 1.129 118 I CA -0.173 60.711 61.300 -0.694 0.000 1.042 118 I CB 2.139 39.657 38.000 -0.803 0.000 1.242 118 I HN 0.639 nan 8.210 nan 0.000 0.421 119 G N 6.043 114.266 108.800 -0.961 0.000 2.643 119 G HA2 0.666 4.626 3.960 0.000 0.000 0.305 119 G HA3 0.666 4.626 3.960 0.000 0.000 0.305 119 G C -1.667 172.828 174.900 -0.674 0.000 1.387 119 G CA -0.343 44.015 45.100 -1.237 0.000 0.982 119 G HN 0.691 nan 8.290 nan 0.000 0.501 120 c N 0.476 118.773 118.600 -0.505 0.000 2.802 120 c HA 1.001 5.571 4.570 0.000 0.000 0.307 120 c C 0.253 174.533 174.090 0.317 0.000 1.222 120 c CA -0.374 55.966 56.329 0.019 0.000 1.580 120 c CB 1.231 43.653 42.510 -0.146 0.000 2.119 120 c HN 1.218 nan 8.230 nan 0.000 0.479 121 A N 1.381 124.464 122.820 0.438 0.000 2.574 121 A HA 0.921 5.241 4.320 0.000 0.000 0.297 121 A C -0.659 177.255 177.584 0.551 0.000 1.062 121 A CA -0.223 52.095 52.037 0.468 0.000 0.686 121 A CB 1.411 20.599 19.000 0.313 0.000 1.285 121 A HN 1.425 nan 8.150 nan 0.000 0.403 122 S N 0.290 116.214 115.700 0.373 0.000 2.566 122 S HA 0.913 5.383 4.470 0.000 0.000 0.298 122 S C -0.379 174.194 174.600 -0.044 0.000 1.083 122 S CA -0.081 58.136 58.200 0.028 0.000 0.978 122 S CB 1.890 64.867 63.200 -0.372 0.000 1.073 122 S HN 2.286 nan 8.310 nan 0.000 0.491 123 A N 1.710 124.458 122.820 -0.119 0.000 2.356 123 A HA 0.698 5.018 4.320 0.000 0.000 0.310 123 A C -0.483 177.008 177.584 -0.154 0.000 1.075 123 A CA -0.913 51.063 52.037 -0.101 0.000 0.746 123 A CB 1.190 20.140 19.000 -0.083 0.000 1.221 123 A HN 0.915 nan 8.150 nan 0.000 0.443 124 K N 2.251 122.563 120.400 -0.148 0.000 2.315 124 K HA 0.301 4.621 4.320 0.000 0.000 0.291 124 K C 0.302 176.718 176.600 -0.307 0.000 1.074 124 K CA -0.415 55.688 56.287 -0.306 0.000 0.936 124 K CB 0.071 32.461 32.500 -0.184 0.000 1.049 124 K HN 0.690 nan 8.250 nan 0.000 0.471 125 c N 2.267 120.639 118.600 -0.380 0.000 2.564 125 c HA 0.054 4.624 4.570 0.000 0.000 0.281 125 c C 1.189 175.128 174.090 -0.251 0.000 1.314 125 c CA 0.372 56.544 56.329 -0.261 0.000 1.706 125 c CB -0.526 41.853 42.510 -0.219 0.000 2.109 125 c HN 0.957 nan 8.230 nan 0.000 0.502 126 S N -0.457 115.044 115.700 -0.331 0.000 2.851 126 S HA 0.359 4.829 4.470 0.000 0.000 0.313 126 S C 0.712 175.106 174.600 -0.343 0.000 1.163 126 S CA 0.448 58.496 58.200 -0.254 0.000 0.850 126 S CB 0.933 64.033 63.200 -0.166 0.000 1.245 126 S HN 0.424 nan 8.310 nan 0.000 0.558 127 S N 0.405 116.004 115.700 -0.169 0.000 2.474 127 S HA -0.034 4.436 4.470 0.000 0.000 0.235 127 S C 1.345 175.967 174.600 0.038 0.000 0.997 127 S CA 1.072 59.240 58.200 -0.054 0.000 0.949 127 S CB -0.884 62.315 63.200 -0.003 0.000 0.766 127 S HN 1.273 nan 8.310 nan 0.000 0.517 128 S N -0.359 115.317 115.700 -0.040 0.000 2.578 128 S HA 0.417 4.887 4.470 0.000 0.000 0.231 128 S C -0.029 174.572 174.600 0.001 0.000 0.994 128 S CA -0.697 57.522 58.200 0.032 0.000 0.956 128 S CB -0.082 63.118 63.200 -0.001 0.000 0.870 128 S HN 0.467 nan 8.310 nan 0.000 0.494 129 K N 0.655 120.941 120.400 -0.189 0.000 2.652 129 K HA 0.434 4.754 4.320 0.000 0.000 0.249 129 K C -2.270 174.069 176.600 -0.435 0.000 0.986 129 K CA -0.483 55.682 56.287 -0.204 0.000 0.867 129 K CB 1.169 33.555 32.500 -0.189 0.000 1.201 129 K HN 0.219 nan 8.250 nan 0.000 0.450 130 Y N 3.821 124.075 120.300 -0.077 0.000 2.326 130 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 130 Y C -0.333 175.522 175.900 -0.075 0.000 0.973 130 Y CA -0.766 57.285 58.100 -0.081 0.000 1.162 130 Y CB 1.584 40.054 38.460 0.016 0.000 1.147 130 Y HN 0.329 nan 8.280 nan 0.000 0.456 131 L N 4.679 125.884 121.223 -0.030 0.000 2.276 131 L HA 0.412 4.752 4.340 0.000 0.000 0.286 131 L C -1.237 175.623 176.870 -0.017 0.000 1.061 131 L CA -0.680 54.193 54.840 0.055 0.000 0.807 131 L CB 0.644 42.726 42.059 0.039 0.000 1.177 131 L HN 0.609 nan 8.230 nan 0.000 0.429 132 Y N 3.047 123.522 120.300 0.290 0.000 2.335 132 Y HA 0.494 5.044 4.550 0.000 0.000 0.338 132 Y C -0.150 176.153 175.900 0.672 0.000 0.977 132 Y CA -0.790 57.534 58.100 0.372 0.000 1.114 132 Y CB 1.909 40.410 38.460 0.068 0.000 1.182 132 Y HN 0.105 nan 8.280 nan 0.000 0.463 133 V N 3.313 123.741 119.914 0.856 0.000 2.483 133 V HA 0.400 4.520 4.120 0.000 0.000 0.297 133 V C -0.759 175.737 176.094 0.670 0.000 1.027 133 V CA -0.827 61.909 62.300 0.727 0.000 0.855 133 V CB 1.465 33.629 31.823 0.567 0.000 0.995 133 V HN 0.877 nan 8.190 nan 0.000 0.424 134 c N 4.614 123.560 118.600 0.577 0.000 2.345 134 c HA 0.623 5.193 4.570 0.000 0.000 0.323 134 c C 0.022 174.184 174.090 0.121 0.000 1.276 134 c CA -0.727 55.764 56.329 0.269 0.000 1.543 134 c CB 1.236 43.937 42.510 0.318 0.000 2.211 134 c HN 0.878 nan 8.230 nan 0.000 0.493 135 Q N 1.609 121.355 119.800 -0.090 0.000 2.316 135 Q HA 0.533 4.873 4.340 0.000 0.000 0.264 135 Q C -1.694 174.169 176.000 -0.229 0.000 0.987 135 Q CA -0.382 55.393 55.803 -0.046 0.000 0.852 135 Q CB 2.012 30.718 28.738 -0.054 0.000 1.287 135 Q HN 0.669 nan 8.270 nan 0.000 0.448 136 Y N 0.810 120.988 120.300 -0.203 0.000 2.326 136 Y HA 0.406 4.956 4.550 0.000 0.000 0.331 136 Y C -0.533 175.227 175.900 -0.232 0.000 0.962 136 Y CA -1.055 56.908 58.100 -0.229 0.000 1.167 136 Y CB 1.205 39.543 38.460 -0.202 0.000 1.148 136 Y HN 0.578 nan 8.280 nan 0.000 0.463 137 c N 5.575 124.084 118.600 -0.151 0.000 2.379 137 c HA 0.592 5.162 4.570 0.000 0.000 0.323 137 c C -2.288 171.656 174.090 -0.243 0.000 1.262 137 c CA -1.979 54.236 56.329 -0.189 0.000 1.581 137 c CB 1.496 43.869 42.510 -0.228 0.000 2.221 137 c HN 0.528 nan 8.230 nan 0.000 0.497 138 P HA 0.264 nan 4.420 nan 0.000 0.274 138 P C -0.151 177.093 177.300 -0.093 0.000 1.237 138 P CA 0.271 63.325 63.100 -0.075 0.000 0.793 138 P CB 0.568 32.262 31.700 -0.010 0.000 0.977 139 A N 1.695 124.429 122.820 -0.143 0.000 2.555 139 A HA 0.272 4.592 4.320 0.000 0.000 0.233 139 A C 1.623 178.945 177.584 -0.437 0.000 1.060 139 A CA 0.619 52.509 52.037 -0.245 0.000 0.759 139 A CB -0.942 17.915 19.000 -0.238 0.000 0.995 139 A HN 0.683 nan 8.150 nan 0.000 0.506 140 G N 0.307 108.684 108.800 -0.705 0.000 3.141 140 G HA2 0.191 4.151 3.960 0.000 0.000 0.218 140 G HA3 0.191 4.151 3.960 0.000 0.000 0.218 140 G C 0.399 174.283 174.900 -1.693 0.000 1.170 140 G CA 0.123 44.304 45.100 -1.532 0.000 0.769 140 G HN 0.768 nan 8.290 nan 0.000 0.546 141 N N 0.232 118.391 118.700 -0.902 0.000 2.884 141 N HA 0.127 4.867 4.740 0.000 0.000 0.211 141 N C 0.383 175.700 175.510 -0.321 0.000 1.442 141 N CA -0.067 52.612 53.050 -0.618 0.000 0.757 141 N CB 0.601 38.784 38.487 -0.506 0.000 1.461 141 N HN 0.254 nan 8.380 nan 0.000 0.557 142 I N -2.148 118.287 120.570 -0.226 0.000 4.439 142 I HA 0.428 4.598 4.170 0.000 0.000 0.331 142 I C 0.706 176.804 176.117 -0.032 0.000 1.345 142 I CA -0.169 61.057 61.300 -0.122 0.000 1.193 142 I CB 0.594 38.521 38.000 -0.122 0.000 1.221 142 I HN -0.027 nan 8.210 nan 0.000 0.429 143 R N 1.260 121.780 120.500 0.032 0.000 2.470 143 R HA 0.538 4.878 4.340 0.000 0.000 0.296 143 R C -0.260 176.183 176.300 0.238 0.000 1.187 143 R CA 0.240 56.413 56.100 0.122 0.000 1.310 143 R CB 0.605 30.980 30.300 0.125 0.000 1.369 143 R HN 0.523 nan 8.270 nan 0.000 0.733 144 G N -0.751 108.182 108.800 0.222 0.000 2.404 144 G HA2 0.156 4.116 3.960 0.000 0.000 0.253 144 G HA3 0.156 4.116 3.960 0.000 0.000 0.253 144 G C -1.681 173.361 174.900 0.236 0.000 1.253 144 G CA -0.160 45.110 45.100 0.283 0.000 0.917 144 G HN 0.081 nan 8.290 nan 0.000 0.480 145 S N -1.241 114.637 115.700 0.297 0.000 2.569 145 S HA 0.571 5.041 4.470 0.000 0.000 0.280 145 S C 0.826 175.611 174.600 0.308 0.000 1.111 145 S CA -0.594 57.732 58.200 0.210 0.000 0.887 145 S CB 1.576 64.841 63.200 0.109 0.000 1.095 145 S HN 0.743 nan 8.310 nan 0.000 0.476 146 I N 2.787 123.470 120.570 0.189 0.000 3.001 146 I HA -0.003 4.168 4.170 0.000 0.000 0.268 146 I C 1.956 178.224 176.117 0.251 0.000 1.267 146 I CA 1.025 62.453 61.300 0.213 0.000 1.472 146 I CB -0.791 37.251 38.000 0.070 0.000 1.089 146 I HN 0.778 nan 8.210 nan 0.000 0.468 147 A N 0.163 123.076 122.820 0.155 0.000 1.968 147 A HA -0.064 4.256 4.320 0.000 0.000 0.217 147 A C 1.251 178.829 177.584 -0.009 0.000 1.169 147 A CA 1.413 53.495 52.037 0.075 0.000 0.638 147 A CB -0.522 18.456 19.000 -0.036 0.000 0.812 147 A HN 0.472 nan 8.150 nan 0.000 0.446 148 T N -2.324 112.211 114.554 -0.033 0.000 3.155 148 T HA 0.466 4.816 4.350 0.000 0.000 0.384 148 T C -1.910 172.710 174.700 -0.132 0.000 1.351 148 T CA -1.502 60.475 62.100 -0.204 0.000 1.198 148 T CB 1.658 70.374 68.868 -0.253 0.000 1.106 148 T HN 0.130 nan 8.240 nan 0.000 0.564 149 P HA -0.057 nan 4.420 nan 0.000 0.217 149 P C 0.360 177.484 177.300 -0.294 0.000 1.151 149 P CA 1.052 64.086 63.100 -0.110 0.000 0.828 149 P CB 0.060 31.847 31.700 0.145 0.000 0.788 150 Y N -1.161 119.123 120.300 -0.027 0.000 3.305 150 Y HA 0.751 5.301 4.550 0.000 0.000 0.323 150 Y C 0.383 176.193 175.900 -0.150 0.000 1.478 150 Y CA -1.182 56.857 58.100 -0.101 0.000 0.782 150 Y CB 0.145 38.607 38.460 0.004 0.000 1.178 150 Y HN -0.423 nan 8.280 nan 0.000 0.810 151 K N 0.435 120.965 120.400 0.218 0.000 2.553 151 K HA 0.394 4.714 4.320 0.000 0.000 0.250 151 K C -1.270 175.474 176.600 0.240 0.000 0.953 151 K CA -0.546 55.798 56.287 0.093 0.000 0.800 151 K CB 2.182 34.623 32.500 -0.098 0.000 1.243 151 K HN 0.661 nan 8.250 nan 0.000 0.435 152 S N 1.634 117.453 115.700 0.197 0.000 2.572 152 S HA 0.707 5.177 4.470 0.000 0.000 0.279 152 S C -0.009 174.632 174.600 0.069 0.000 1.341 152 S CA 1.094 59.364 58.200 0.117 0.000 1.043 152 S CB 0.656 63.932 63.200 0.127 0.000 0.887 152 S HN 0.913 nan 8.310 nan 0.000 0.516 153 G N 3.590 112.412 108.800 0.036 0.000 2.362 153 G HA2 0.193 4.153 3.960 0.000 0.000 0.288 153 G HA3 0.193 4.153 3.960 0.000 0.000 0.288 153 G C -3.570 171.328 174.900 -0.003 0.000 1.305 153 G CA -1.070 44.039 45.100 0.015 0.000 0.910 153 G HN 0.539 nan 8.290 nan 0.000 0.518 154 P HA 0.312 nan 4.420 nan 0.000 0.268 154 P C -2.398 174.889 177.300 -0.023 0.000 1.205 154 P CA -0.636 62.456 63.100 -0.013 0.000 0.771 154 P CB 0.098 31.793 31.700 -0.009 0.000 0.858 155 P HA -0.110 nan 4.420 nan 0.000 0.260 155 P C 0.001 177.285 177.300 -0.027 0.000 1.172 155 P CA 0.632 63.709 63.100 -0.038 0.000 0.760 155 P CB -0.336 31.343 31.700 -0.034 0.000 0.773 156 c N 2.463 121.047 118.600 -0.027 0.000 4.392 156 c HA -0.190 4.380 4.570 0.000 0.000 0.280 156 c C 2.175 176.256 174.090 -0.014 0.000 1.381 156 c CA 0.686 57.004 56.329 -0.017 0.000 1.871 156 c CB -2.640 39.862 42.510 -0.013 0.000 1.323 156 c HN 0.722 nan 8.230 nan 0.000 0.772 157 A N -0.374 122.437 122.820 -0.016 0.000 2.084 157 A HA -0.186 4.134 4.320 0.000 0.000 0.221 157 A C 1.462 179.037 177.584 -0.015 0.000 1.161 157 A CA 2.451 54.480 52.037 -0.014 0.000 0.653 157 A CB -0.317 18.675 19.000 -0.013 0.000 0.802 157 A HN 0.760 nan 8.150 nan 0.000 0.457 158 D N -2.133 118.258 120.400 -0.016 0.000 2.369 158 D HA 0.135 4.775 4.640 0.000 0.000 0.211 158 D C 0.312 176.606 176.300 -0.010 0.000 1.077 158 D CA 0.776 54.766 54.000 -0.016 0.000 0.842 158 D CB 0.313 41.100 40.800 -0.022 0.000 0.947 158 D HN 0.546 nan 8.370 nan 0.000 0.509 159 c N -1.179 117.416 118.600 -0.008 0.000 3.495 159 c HA 0.492 5.062 4.570 0.000 0.000 0.201 159 c C -1.975 172.111 174.090 -0.007 0.000 1.408 159 c CA -1.714 54.611 56.329 -0.006 0.000 1.367 159 c CB 0.387 42.898 42.510 0.001 0.000 1.845 159 c HN -0.044 nan 8.230 nan 0.000 0.500 160 P HA 0.019 nan 4.420 nan 0.000 0.218 160 P C 1.311 178.608 177.300 -0.006 0.000 1.152 160 P CA 1.355 64.450 63.100 -0.008 0.000 0.826 160 P CB 0.179 31.873 31.700 -0.010 0.000 0.790 161 S N -1.231 114.466 115.700 -0.005 0.000 2.582 161 S HA 0.452 4.922 4.470 0.000 0.000 0.234 161 S C 1.011 175.612 174.600 0.001 0.000 0.961 161 S CA 0.193 58.392 58.200 -0.001 0.000 0.953 161 S CB -0.276 62.924 63.200 0.000 0.000 0.800 161 S HN 0.117 nan 8.310 nan 0.000 0.471 162 A N 0.039 122.859 122.820 -0.000 0.000 2.569 162 A HA 0.351 4.671 4.320 0.000 0.000 0.284 162 A C 0.166 177.751 177.584 0.000 0.000 0.948 162 A CA -0.350 51.688 52.037 0.001 0.000 1.007 162 A CB -0.427 18.574 19.000 0.001 0.000 1.232 162 A HN 0.457 nan 8.150 nan 0.000 0.530 163 c N 1.004 119.603 118.600 -0.001 0.000 2.388 163 c HA 0.716 5.286 4.570 0.000 0.000 0.362 163 c C -0.268 173.822 174.090 0.000 0.000 1.266 163 c CA 0.032 56.361 56.329 -0.001 0.000 2.028 163 c CB 0.340 42.848 42.510 -0.004 0.000 2.440 163 c HN 0.414 nan 8.230 nan 0.000 0.547 164 V N 7.697 127.612 119.914 0.001 0.000 2.447 164 V HA 0.414 4.535 4.120 0.000 0.000 0.292 164 V C -0.297 175.798 176.094 0.001 0.000 1.021 164 V CA -0.631 61.671 62.300 0.002 0.000 0.850 164 V CB 1.331 33.158 31.823 0.005 0.000 1.005 164 V HN 0.981 nan 8.190 nan 0.000 0.426 165 N N 4.716 123.415 118.700 -0.002 0.000 2.669 165 N HA -0.225 4.515 4.740 0.000 0.000 0.266 165 N C 0.819 176.324 175.510 -0.008 0.000 1.024 165 N CA 1.100 54.148 53.050 -0.004 0.000 0.766 165 N CB -0.619 37.867 38.487 -0.001 0.000 0.898 165 N HN 0.913 nan 8.380 nan 0.000 0.548 166 R N -3.029 117.464 120.500 -0.012 0.000 3.989 166 R HA -0.197 4.144 4.340 0.000 0.000 0.377 166 R C -0.381 175.905 176.300 -0.023 0.000 1.158 166 R CA 1.144 57.231 56.100 -0.022 0.000 1.035 166 R CB -1.464 28.817 30.300 -0.031 0.000 1.557 166 R HN 0.481 nan 8.270 nan 0.000 0.551 167 L N -0.151 121.067 121.223 -0.008 0.000 2.365 167 L HA 0.478 4.818 4.340 0.000 0.000 0.273 167 L C 0.346 177.221 176.870 0.007 0.000 1.000 167 L CA -1.096 53.745 54.840 0.002 0.000 0.819 167 L CB 2.031 44.098 42.059 0.014 0.000 1.284 167 L HN -0.002 nan 8.230 nan 0.000 0.418 168 c N 0.871 119.479 118.600 0.013 0.000 2.605 168 c HA 0.321 4.891 4.570 0.000 0.000 0.404 168 c C 1.608 175.702 174.090 0.007 0.000 1.284 168 c CA -0.190 56.145 56.329 0.011 0.000 2.199 168 c CB 0.609 43.132 42.510 0.020 0.000 2.647 168 c HN 0.936 nan 8.230 nan 0.000 0.604 169 T N -2.011 112.542 114.554 -0.002 0.000 3.091 169 T HA 0.066 4.416 4.350 0.000 0.000 0.277 169 T C 0.124 174.808 174.700 -0.027 0.000 0.996 169 T CA -0.214 61.882 62.100 -0.008 0.000 0.897 169 T CB -0.444 68.424 68.868 0.001 0.000 1.109 169 T HN 0.752 nan 8.240 nan 0.000 0.534 170 N N 1.962 120.643 118.700 -0.033 0.000 3.112 170 N HA 0.309 5.049 4.740 0.000 0.000 0.270 170 N C -3.229 172.233 175.510 -0.080 0.000 1.385 170 N CA -2.233 50.792 53.050 -0.041 0.000 0.986 170 N CB 0.870 39.350 38.487 -0.010 0.000 1.261 170 N HN 0.218 nan 8.380 nan 0.000 0.495 171 P HA 0.063 nan 4.420 nan 0.000 0.276 171 P C 0.003 177.195 177.300 -0.180 0.000 1.230 171 P CA -0.434 62.484 63.100 -0.302 0.000 0.776 171 P CB 1.114 32.302 31.700 -0.853 0.000 0.888 172 c N 4.485 123.031 118.600 -0.090 0.000 2.514 172 c HA 0.184 4.754 4.570 0.000 0.000 0.392 172 c C 1.688 175.762 174.090 -0.026 0.000 1.294 172 c CA -0.323 56.004 56.329 -0.003 0.000 1.957 172 c CB -1.529 41.031 42.510 0.082 0.000 2.541 172 c HN 0.535 nan 8.230 nan 0.000 0.569 173 N N 2.742 121.396 118.700 -0.078 0.000 2.398 173 N HA 0.055 4.795 4.740 0.000 0.000 0.188 173 N C -0.892 174.504 175.510 -0.190 0.000 1.122 173 N CA 0.394 53.362 53.050 -0.137 0.000 0.866 173 N CB 0.233 38.590 38.487 -0.217 0.000 0.970 173 N HN 0.677 nan 8.380 nan 0.000 0.462 174 Y N 0.675 121.007 120.300 0.054 0.000 2.419 174 Y HA 0.347 4.897 4.550 0.000 0.000 0.328 174 Y C 0.354 176.287 175.900 0.054 0.000 1.162 174 Y CA -0.761 57.376 58.100 0.061 0.000 1.174 174 Y CB 0.971 39.490 38.460 0.100 0.000 1.228 174 Y HN -0.159 nan 8.280 nan 0.000 0.473 175 N N 1.754 120.596 118.700 0.237 0.000 2.249 175 N HA 0.221 4.961 4.740 0.000 0.000 0.296 175 N C -1.505 174.057 175.510 0.086 0.000 1.051 175 N CA -0.747 52.384 53.050 0.134 0.000 0.815 175 N CB 1.617 40.156 38.487 0.087 0.000 1.487 175 N HN 0.601 nan 8.380 nan 0.000 0.475 176 N N 0.810 119.548 118.700 0.063 0.000 2.525 176 N HA 0.080 4.820 4.740 0.000 0.000 0.271 176 N C 0.385 175.863 175.510 -0.053 0.000 1.194 176 N CA 0.029 53.085 53.050 0.010 0.000 0.964 176 N CB 1.012 39.528 38.487 0.048 0.000 1.126 176 N HN 0.448 nan 8.380 nan 0.000 0.452 177 D N 0.352 120.629 120.400 -0.206 0.000 2.249 177 D HA 0.074 4.714 4.640 0.000 0.000 0.205 177 D C -0.178 175.906 176.300 -0.360 0.000 0.962 177 D CA 0.957 54.722 54.000 -0.392 0.000 0.860 177 D CB 0.158 40.516 40.800 -0.737 0.000 0.955 177 D HN 0.432 nan 8.370 nan 0.000 0.505 178 F N -0.217 119.778 119.950 0.075 0.000 2.469 178 F HA 0.234 4.761 4.527 0.000 0.000 0.332 178 F C 1.564 177.402 175.800 0.063 0.000 1.103 178 F CA -0.854 57.189 58.000 0.072 0.000 0.979 178 F CB 1.956 41.011 39.000 0.092 0.000 1.137 178 F HN -0.341 nan 8.300 nan 0.000 0.463 179 S N 1.291 117.152 115.700 0.268 0.000 2.469 179 S HA -0.176 4.294 4.470 0.000 0.000 0.238 179 S C 1.356 176.035 174.600 0.131 0.000 0.998 179 S CA 1.686 59.984 58.200 0.163 0.000 0.957 179 S CB -0.387 62.889 63.200 0.126 0.000 0.764 179 S HN 0.729 nan 8.310 nan 0.000 0.514 180 N N -0.325 118.465 118.700 0.149 0.000 2.234 180 N HA 0.125 4.865 4.740 0.000 0.000 0.227 180 N C 1.054 176.625 175.510 0.102 0.000 1.151 180 N CA -0.098 53.007 53.050 0.091 0.000 0.865 180 N CB -1.340 37.173 38.487 0.044 0.000 1.066 180 N HN 0.243 nan 8.380 nan 0.000 0.515 181 c N 1.020 119.711 118.600 0.150 0.000 2.411 181 c HA -0.065 4.505 4.570 0.000 0.000 0.279 181 c C 2.585 176.699 174.090 0.040 0.000 1.288 181 c CA 0.853 57.257 56.329 0.124 0.000 1.764 181 c CB -0.772 41.811 42.510 0.122 0.000 1.974 181 c HN 0.570 nan 8.230 nan 0.000 0.498 182 K N 1.123 121.542 120.400 0.033 0.000 2.020 182 K HA -0.211 4.109 4.320 0.000 0.000 0.212 182 K C 2.205 178.799 176.600 -0.011 0.000 1.050 182 K CA 2.252 58.541 56.287 0.004 0.000 0.929 182 K CB -0.251 32.254 32.500 0.008 0.000 0.714 182 K HN 0.623 nan 8.250 nan 0.000 0.443 183 S N 0.249 115.948 115.700 -0.001 0.000 2.436 183 S HA -0.034 4.436 4.470 0.000 0.000 0.228 183 S C 2.050 176.638 174.600 -0.020 0.000 1.014 183 S CA 0.466 58.660 58.200 -0.010 0.000 0.950 183 S CB -0.317 62.881 63.200 -0.003 0.000 0.784 183 S HN 0.323 nan 8.310 nan 0.000 0.504 184 L N 1.119 122.334 121.223 -0.012 0.000 2.141 184 L HA 0.063 4.403 4.340 0.000 0.000 0.209 184 L C 3.130 179.940 176.870 -0.099 0.000 1.094 184 L CA 1.106 55.925 54.840 -0.036 0.000 0.763 184 L CB -0.678 41.384 42.059 0.004 0.000 0.908 184 L HN 0.490 nan 8.230 nan 0.000 0.437 185 A N 0.992 123.754 122.820 -0.096 0.000 1.929 185 A HA -0.164 4.156 4.320 0.000 0.000 0.216 185 A C 2.285 179.798 177.584 -0.118 0.000 1.176 185 A CA 1.516 53.470 52.037 -0.139 0.000 0.628 185 A CB -0.242 18.679 19.000 -0.131 0.000 0.816 185 A HN 0.510 nan 8.150 nan 0.000 0.444 186 K N -1.249 119.103 120.400 -0.080 0.000 2.356 186 K HA 0.121 4.441 4.320 0.000 0.000 0.195 186 K C 1.784 178.350 176.600 -0.058 0.000 1.037 186 K CA 0.558 56.806 56.287 -0.065 0.000 1.014 186 K CB -0.006 32.466 32.500 -0.047 0.000 0.815 186 K HN 0.095 nan 8.250 nan 0.000 0.507 187 K N 2.000 122.366 120.400 -0.057 0.000 2.026 187 K HA -0.086 4.234 4.320 0.000 0.000 0.208 187 K C 2.011 178.575 176.600 -0.059 0.000 1.048 187 K CA 2.084 58.343 56.287 -0.046 0.000 0.929 187 K CB -0.092 32.387 32.500 -0.034 0.000 0.713 187 K HN 0.343 nan 8.250 nan 0.000 0.439 188 S N -0.059 115.585 115.700 -0.094 0.000 2.524 188 S HA 0.096 4.566 4.470 0.000 0.000 0.216 188 S C 0.275 174.810 174.600 -0.108 0.000 0.987 188 S CA -0.059 58.072 58.200 -0.114 0.000 0.909 188 S CB 0.009 63.092 63.200 -0.194 0.000 0.781 188 S HN 0.268 nan 8.310 nan 0.000 0.521 189 K N -0.017 120.322 120.400 -0.101 0.000 3.035 189 K HA -0.186 4.134 4.320 0.000 0.000 0.262 189 K C -0.074 176.451 176.600 -0.124 0.000 1.024 189 K CA 0.413 56.643 56.287 -0.094 0.000 0.748 189 K CB -2.901 29.561 32.500 -0.063 0.000 1.247 189 K HN 0.597 nan 8.250 nan 0.000 0.482 190 c N -0.200 118.293 118.600 -0.178 0.000 4.056 190 c HA -0.201 4.369 4.570 0.000 0.000 0.298 190 c C 1.589 175.567 174.090 -0.187 0.000 1.456 190 c CA 1.328 57.514 56.329 -0.239 0.000 2.037 190 c CB -2.039 40.284 42.510 -0.311 0.000 1.295 190 c HN 0.644 nan 8.230 nan 0.000 0.733 191 Q N -0.995 118.715 119.800 -0.149 0.000 2.319 191 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 191 Q C 0.703 176.638 176.000 -0.108 0.000 0.896 191 Q CA 0.490 56.234 55.803 -0.098 0.000 0.942 191 Q CB 0.410 29.109 28.738 -0.066 0.000 1.083 191 Q HN 0.795 nan 8.270 nan 0.000 0.510 192 T N 0.366 114.806 114.554 -0.189 0.000 2.795 192 T HA 0.085 4.435 4.350 0.000 0.000 0.282 192 T C 0.663 175.215 174.700 -0.246 0.000 0.980 192 T CA -0.438 61.525 62.100 -0.228 0.000 1.012 192 T CB 1.874 70.503 68.868 -0.398 0.000 0.936 192 T HN 0.045 nan 8.240 nan 0.000 0.457 193 E N 2.716 122.862 120.200 -0.089 0.000 2.051 193 E HA -0.116 4.234 4.350 0.000 0.000 0.192 193 E C 1.918 178.536 176.600 0.029 0.000 0.991 193 E CA 1.658 58.058 56.400 0.000 0.000 0.799 193 E CB -0.049 29.698 29.700 0.078 0.000 0.748 193 E HN 0.885 nan 8.360 nan 0.000 0.449 194 W N 0.094 121.412 121.300 0.031 0.000 2.465 194 W HA -0.024 4.636 4.660 0.000 0.000 0.268 194 W C 1.458 178.008 176.519 0.051 0.000 1.242 194 W CA 0.405 57.777 57.345 0.045 0.000 1.248 194 W CB -0.680 28.815 29.460 0.059 0.000 1.118 194 W HN 0.038 nan 8.180 nan 0.000 0.587 195 I N 1.604 121.741 120.570 -0.722 0.000 2.406 195 I HA -0.197 3.973 4.170 0.000 0.000 0.249 195 I C 2.593 178.513 176.117 -0.328 0.000 1.122 195 I CA 1.202 62.098 61.300 -0.674 0.000 1.431 195 I CB -0.362 37.096 38.000 -0.904 0.000 1.087 195 I HN -0.182 nan 8.210 nan 0.000 0.424 196 K N 1.332 121.567 120.400 -0.274 0.000 2.103 196 K HA -0.224 4.096 4.320 0.000 0.000 0.207 196 K C 2.083 178.654 176.600 -0.049 0.000 1.048 196 K CA 1.717 57.867 56.287 -0.229 0.000 0.930 196 K CB -0.105 32.359 32.500 -0.060 0.000 0.716 196 K HN 0.430 nan 8.250 nan 0.000 0.444 197 K N 0.412 120.823 120.400 0.017 0.000 2.211 197 K HA -0.002 4.318 4.320 0.000 0.000 0.201 197 K C 1.779 178.392 176.600 0.022 0.000 1.052 197 K CA 0.852 57.173 56.287 0.056 0.000 0.973 197 K CB 0.104 32.654 32.500 0.084 0.000 0.766 197 K HN -0.180 nan 8.250 nan 0.000 0.466 198 K N 0.330 120.751 120.400 0.035 0.000 2.167 198 K HA 0.088 4.408 4.320 0.000 0.000 0.203 198 K C 0.144 176.688 176.600 -0.094 0.000 1.052 198 K CA 0.747 57.013 56.287 -0.036 0.000 0.956 198 K CB 0.365 32.939 32.500 0.123 0.000 0.735 198 K HN 0.170 nan 8.250 nan 0.000 0.451 199 c N 1.464 120.020 118.600 -0.072 0.000 2.987 199 c HA 0.328 4.899 4.570 0.000 0.000 0.262 199 c C -1.937 172.055 174.090 -0.163 0.000 1.531 199 c CA -1.355 54.922 56.329 -0.086 0.000 1.571 199 c CB 0.158 42.628 42.510 -0.067 0.000 2.381 199 c HN 0.275 nan 8.230 nan 0.000 0.519 200 P HA -0.078 nan 4.420 nan 0.000 0.217 200 P C 1.658 178.844 177.300 -0.190 0.000 1.151 200 P CA 1.523 64.496 63.100 -0.212 0.000 0.828 200 P CB 0.228 31.789 31.700 -0.231 0.000 0.788 201 A N -0.434 122.384 122.820 -0.003 0.000 1.898 201 A HA -0.135 4.185 4.320 0.000 0.000 0.216 201 A C 2.342 179.941 177.584 0.024 0.000 1.181 201 A CA 2.006 54.108 52.037 0.108 0.000 0.620 201 A CB -1.525 17.564 19.000 0.148 0.000 0.819 201 A HN 0.117 nan 8.150 nan 0.000 0.442 202 S N -1.309 114.366 115.700 -0.041 0.000 2.423 202 S HA -0.135 4.335 4.470 0.000 0.000 0.231 202 S C 1.793 176.304 174.600 -0.147 0.000 1.014 202 S CA 1.260 59.419 58.200 -0.067 0.000 0.965 202 S CB -0.472 62.692 63.200 -0.061 0.000 0.785 202 S HN 0.723 nan 8.310 nan 0.000 0.495 203 c N -0.083 118.339 118.600 -0.296 0.000 2.568 203 c HA 0.271 4.841 4.570 0.000 0.000 0.284 203 c C 1.953 175.792 174.090 -0.419 0.000 1.338 203 c CA -0.078 55.950 56.329 -0.502 0.000 1.724 203 c CB -1.191 40.748 42.510 -0.952 0.000 2.131 203 c HN 0.546 nan 8.230 nan 0.000 0.513 204 F N -0.069 119.823 119.950 -0.098 0.000 2.656 204 F HA 0.250 4.777 4.527 0.000 0.000 0.291 204 F C 1.332 177.188 175.800 0.093 0.000 1.122 204 F CA -0.572 57.398 58.000 -0.051 0.000 1.427 204 F CB -0.798 38.071 39.000 -0.219 0.000 1.125 204 F HN 0.073 nan 8.300 nan 0.000 0.583 205 c N 1.009 119.765 118.600 0.260 0.000 2.499 205 c HA 0.173 4.743 4.570 0.000 0.000 0.386 205 c C 1.864 176.072 174.090 0.197 0.000 1.293 205 c CA -0.487 55.994 56.329 0.252 0.000 1.884 205 c CB -0.647 41.996 42.510 0.221 0.000 2.509 205 c HN 0.432 nan 8.230 nan 0.000 0.566 206 H N 2.809 121.934 119.070 0.092 0.000 2.775 206 H HA 0.036 4.592 4.556 0.000 0.000 0.312 206 H C 1.016 176.367 175.328 0.038 0.000 1.033 206 H CA 1.785 57.868 56.048 0.058 0.000 1.267 206 H CB 0.083 29.877 29.762 0.054 0.000 1.555 206 H HN 0.688 nan 8.280 nan 0.000 0.725 207 N N 0.689 119.314 118.700 -0.125 0.000 3.040 207 N HA 0.189 4.929 4.740 0.000 0.000 0.305 207 N C -1.498 173.995 175.510 -0.027 0.000 1.611 207 N CA -0.289 52.666 53.050 -0.158 0.000 1.049 207 N CB 0.134 38.487 38.487 -0.223 0.000 1.342 207 N HN 0.217 nan 8.380 nan 0.000 0.497 208 K N 0.148 120.551 120.400 0.005 0.000 2.346 208 K HA 0.442 4.762 4.320 0.000 0.000 0.238 208 K C -0.810 175.806 176.600 0.027 0.000 1.039 208 K CA -1.143 55.156 56.287 0.021 0.000 0.861 208 K CB 1.661 34.186 32.500 0.041 0.000 1.278 208 K HN -0.031 nan 8.250 nan 0.000 0.460 209 I N 1.933 122.522 120.570 0.032 0.000 2.352 209 I HA 0.212 4.382 4.170 0.000 0.000 0.290 209 I C -0.105 176.080 176.117 0.112 0.000 1.036 209 I CA 0.146 61.493 61.300 0.079 0.000 1.336 209 I CB 0.418 38.480 38.000 0.104 0.000 1.407 209 I HN 0.387 nan 8.210 nan 0.000 0.497 210 I N 0.000 120.660 120.570 0.150 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.403 61.300 0.171 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