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 2nm0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSRSVLVTGG NRGIGLAIAR AFADAGDKVA ITYRSGEPPE GFLAVKCDIT DATA SEQUENCE DTEQVEQAYK EIEETHGPVE VLIANAGVTK DQLXXXMSEE DFTSVVETNL DATA SEQUENCE TGTFRVVKRA NRAMLRAKKG RVVLISSVVG LLGSAGQANY AASKAGLVGF DATA SEQUENCE ARSLARELGS RNITFNVVAP GFVDTXXXXX XXXXQRANIV SQVPLGRYAR DATA SEQUENCE PEEIAATVRF LASDDASYIT GAVIPVDGGL GMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 S N 2.449 118.153 115.700 0.006 0.000 2.537 2 S HA 0.790 5.262 4.470 0.003 0.000 0.275 2 S C -0.259 174.340 174.600 -0.003 0.000 1.272 2 S CA -0.664 57.538 58.200 0.003 0.000 1.050 2 S CB 1.356 64.548 63.200 -0.013 0.000 0.961 2 S HN 0.417 nan 8.310 nan 0.000 0.496 3 R N 1.130 121.631 120.500 0.002 0.000 2.643 3 R HA 0.523 4.865 4.340 0.003 0.000 0.272 3 R C -0.212 176.066 176.300 -0.037 0.000 0.995 3 R CA -0.623 55.472 56.100 -0.007 0.000 1.032 3 R CB 1.470 31.773 30.300 0.005 0.000 1.126 3 R HN 0.705 nan 8.270 nan 0.000 0.505 4 S N 1.356 117.042 115.700 -0.023 0.000 2.422 4 S HA 0.235 4.707 4.470 0.003 0.000 0.283 4 S C -0.374 174.201 174.600 -0.041 0.000 1.163 4 S CA -0.594 57.597 58.200 -0.014 0.000 1.054 4 S CB 0.203 63.439 63.200 0.061 0.000 0.967 4 S HN 0.296 nan 8.310 nan 0.000 0.499 5 V N 6.500 126.366 119.914 -0.080 0.000 2.513 5 V HA 0.591 4.713 4.120 0.003 0.000 0.299 5 V C -0.406 175.621 176.094 -0.111 0.000 1.035 5 V CA -0.918 61.274 62.300 -0.180 0.000 0.889 5 V CB 1.528 33.138 31.823 -0.355 0.000 0.988 5 V HN 0.787 nan 8.190 nan 0.000 0.440 6 L N 6.016 127.153 121.223 -0.144 0.000 2.356 6 L HA 0.721 5.062 4.340 0.003 0.000 0.277 6 L C -0.683 176.102 176.870 -0.142 0.000 0.996 6 L CA -0.123 54.641 54.840 -0.128 0.000 0.822 6 L CB 1.928 43.887 42.059 -0.167 0.000 1.256 6 L HN 0.434 nan 8.230 nan 0.000 0.413 7 V N 3.637 123.478 119.914 -0.121 0.000 2.334 7 V HA 0.454 4.576 4.120 0.003 0.000 0.281 7 V C 0.189 176.240 176.094 -0.071 0.000 1.016 7 V CA -0.417 61.825 62.300 -0.096 0.000 0.832 7 V CB 1.419 33.181 31.823 -0.101 0.000 0.999 7 V HN 0.869 nan 8.190 nan 0.000 0.439 8 T N 0.749 115.276 114.554 -0.044 0.000 2.817 8 T HA 0.571 4.923 4.350 0.003 0.000 0.293 8 T C 0.903 175.599 174.700 -0.007 0.000 0.964 8 T CA 0.279 62.363 62.100 -0.026 0.000 1.085 8 T CB 1.266 70.126 68.868 -0.012 0.000 0.921 8 T HN 1.797 nan 8.240 nan 0.000 0.502 9 G N 1.746 110.552 108.800 0.009 0.000 2.248 9 G HA2 -0.040 3.922 3.960 0.003 0.000 0.263 9 G HA3 -0.040 3.922 3.960 0.003 0.000 0.263 9 G C 0.537 175.437 174.900 0.001 0.000 1.082 9 G CA -0.235 44.878 45.100 0.021 0.000 0.863 9 G HN 1.463 nan 8.290 nan 0.000 0.495 10 G N -0.191 108.596 108.800 -0.022 0.000 3.690 10 G HA2 0.342 4.303 3.960 0.003 0.000 0.283 10 G HA3 0.342 4.303 3.960 0.003 0.000 0.283 10 G C 1.069 175.875 174.900 -0.156 0.000 1.057 10 G CA 0.706 45.747 45.100 -0.098 0.000 0.821 10 G HN 0.721 nan 8.290 nan 0.000 0.526 11 N N 0.751 119.392 118.700 -0.098 0.000 2.373 11 N HA 0.054 4.796 4.740 0.003 0.000 0.181 11 N C 0.739 176.186 175.510 -0.104 0.000 1.082 11 N CA -0.158 52.799 53.050 -0.156 0.000 0.885 11 N CB 0.356 38.712 38.487 -0.218 0.000 0.977 11 N HN 0.562 nan 8.380 nan 0.000 0.462 12 R N -2.815 117.650 120.500 -0.059 0.000 2.752 12 R HA 0.598 4.940 4.340 0.003 0.000 0.271 12 R C 0.451 176.741 176.300 -0.016 0.000 1.026 12 R CA -0.380 55.701 56.100 -0.032 0.000 0.901 12 R CB 0.472 30.763 30.300 -0.015 0.000 1.243 12 R HN -0.074 nan 8.270 nan 0.000 0.463 13 G N 1.173 109.970 108.800 -0.005 0.000 2.583 13 G HA2 -0.369 3.592 3.960 0.003 0.000 0.292 13 G HA3 -0.369 3.592 3.960 0.003 0.000 0.292 13 G C 0.751 175.659 174.900 0.013 0.000 1.203 13 G CA 0.501 45.606 45.100 0.007 0.000 0.987 13 G HN 0.634 nan 8.290 nan 0.000 0.554 14 I N 1.910 122.495 120.570 0.025 0.000 2.226 14 I HA -0.035 4.137 4.170 0.003 0.000 0.245 14 I C 3.093 179.226 176.117 0.027 0.000 1.100 14 I CA 1.887 63.207 61.300 0.035 0.000 1.374 14 I CB -0.669 37.361 38.000 0.049 0.000 1.057 14 I HN 0.641 nan 8.210 nan 0.000 0.413 15 G N 0.688 109.496 108.800 0.013 0.000 2.440 15 G HA2 -0.232 3.730 3.960 0.003 0.000 0.218 15 G HA3 -0.232 3.730 3.960 0.003 0.000 0.218 15 G C 1.722 176.593 174.900 -0.049 0.000 1.154 15 G CA 0.418 45.513 45.100 -0.008 0.000 0.767 15 G HN 0.290 nan 8.290 nan 0.000 0.552 16 L N 0.456 121.641 121.223 -0.063 0.000 2.056 16 L HA -0.017 4.325 4.340 0.003 0.000 0.207 16 L C 3.289 180.134 176.870 -0.042 0.000 1.078 16 L CA 1.359 56.135 54.840 -0.107 0.000 0.749 16 L CB -0.373 41.645 42.059 -0.069 0.000 0.901 16 L HN 0.339 nan 8.230 nan 0.000 0.433 17 A N 0.078 122.901 122.820 0.006 0.000 1.933 17 A HA -0.221 4.101 4.320 0.003 0.000 0.218 17 A C 2.076 179.696 177.584 0.060 0.000 1.175 17 A CA 1.598 53.657 52.037 0.038 0.000 0.628 17 A CB -0.571 18.450 19.000 0.036 0.000 0.814 17 A HN 0.462 nan 8.150 nan 0.000 0.444 18 I N -0.511 120.100 120.570 0.069 0.000 2.233 18 I HA -0.222 3.950 4.170 0.003 0.000 0.243 18 I C 2.991 179.250 176.117 0.236 0.000 1.093 18 I CA 0.921 62.313 61.300 0.152 0.000 1.380 18 I CB -0.345 37.758 38.000 0.171 0.000 1.067 18 I HN 0.341 nan 8.210 nan 0.000 0.413 19 A N 0.926 123.796 122.820 0.083 0.000 1.892 19 A HA -0.251 4.071 4.320 0.003 0.000 0.218 19 A C 2.401 180.134 177.584 0.249 0.000 1.188 19 A CA 1.729 53.779 52.037 0.021 0.000 0.631 19 A CB -0.671 18.025 19.000 -0.508 0.000 0.822 19 A HN 0.314 nan 8.150 nan 0.000 0.447 20 R N -0.766 119.876 120.500 0.237 0.000 2.091 20 R HA -0.127 4.215 4.340 0.003 0.000 0.238 20 R C 2.518 178.935 176.300 0.194 0.000 1.136 20 R CA 1.272 57.568 56.100 0.326 0.000 0.959 20 R CB -0.545 29.889 30.300 0.222 0.000 0.856 20 R HN 0.539 nan 8.270 nan 0.000 0.437 21 A N 0.637 123.523 122.820 0.110 0.000 1.908 21 A HA -0.162 4.160 4.320 0.003 0.000 0.218 21 A C 1.935 179.476 177.584 -0.071 0.000 1.181 21 A CA 1.300 53.324 52.037 -0.022 0.000 0.627 21 A CB -0.619 18.303 19.000 -0.130 0.000 0.818 21 A HN 0.229 nan 8.150 nan 0.000 0.445 22 F N -0.051 119.944 119.950 0.075 0.000 2.206 22 F HA -0.006 4.522 4.527 0.003 0.000 0.298 22 F C 2.752 178.596 175.800 0.073 0.000 1.090 22 F CA 0.863 58.901 58.000 0.064 0.000 1.323 22 F CB -0.307 38.726 39.000 0.055 0.000 1.028 22 F HN 0.262 nan 8.300 nan 0.000 0.492 23 A N 0.189 123.191 122.820 0.303 0.000 1.877 23 A HA -0.201 4.121 4.320 0.003 0.000 0.216 23 A C 1.912 179.547 177.584 0.084 0.000 1.186 23 A CA 2.092 54.240 52.037 0.185 0.000 0.620 23 A CB -0.851 18.271 19.000 0.203 0.000 0.822 23 A HN 0.256 nan 8.150 nan 0.000 0.443 24 D N 0.203 120.646 120.400 0.072 0.000 2.149 24 D HA -0.060 4.582 4.640 0.003 0.000 0.198 24 D C 1.915 178.223 176.300 0.014 0.000 0.990 24 D CA 1.495 55.511 54.000 0.026 0.000 0.839 24 D CB -0.386 40.423 40.800 0.016 0.000 0.948 24 D HN 0.452 nan 8.370 nan 0.000 0.460 25 A N -0.447 122.382 122.820 0.015 0.000 2.235 25 A HA 0.376 4.697 4.320 0.003 0.000 0.208 25 A C 1.778 179.380 177.584 0.031 0.000 1.172 25 A CA 1.166 53.207 52.037 0.007 0.000 0.786 25 A CB -0.277 18.706 19.000 -0.028 0.000 0.804 25 A HN 0.278 nan 8.150 nan 0.000 0.479 26 G N -0.753 108.070 108.800 0.038 0.000 2.141 26 G HA2 -0.182 3.780 3.960 0.003 0.000 0.231 26 G HA3 -0.182 3.780 3.960 0.003 0.000 0.231 26 G C -0.298 174.619 174.900 0.028 0.000 0.984 26 G CA 0.128 45.242 45.100 0.024 0.000 0.660 26 G HN 0.481 nan 8.290 nan 0.000 0.525 27 D N 0.466 120.908 120.400 0.070 0.000 2.329 27 D HA 0.400 5.042 4.640 0.003 0.000 0.246 27 D C 0.620 176.905 176.300 -0.026 0.000 1.111 27 D CA 0.044 54.074 54.000 0.051 0.000 0.941 27 D CB 0.695 41.584 40.800 0.148 0.000 1.169 27 D HN 0.210 nan 8.370 nan 0.000 0.441 28 K N 0.584 120.897 120.400 -0.145 0.000 2.284 28 K HA 0.326 4.647 4.320 0.003 0.000 0.287 28 K C -0.747 175.649 176.600 -0.340 0.000 1.081 28 K CA -0.333 55.705 56.287 -0.416 0.000 0.910 28 K CB 0.919 33.016 32.500 -0.671 0.000 1.088 28 K HN 0.063 nan 8.250 nan 0.000 0.478 29 V N 2.734 122.596 119.914 -0.086 0.000 2.384 29 V HA 0.580 4.702 4.120 0.003 0.000 0.287 29 V C -0.160 176.141 176.094 0.346 0.000 1.020 29 V CA -0.945 61.450 62.300 0.159 0.000 0.850 29 V CB 1.352 33.371 31.823 0.326 0.000 0.987 29 V HN 0.841 nan 8.190 nan 0.000 0.436 30 A N 5.860 128.829 122.820 0.249 0.000 2.320 30 A HA 1.010 5.332 4.320 0.003 0.000 0.334 30 A C -0.622 176.981 177.584 0.031 0.000 1.147 30 A CA -0.636 51.509 52.037 0.181 0.000 0.820 30 A CB 1.358 20.418 19.000 0.100 0.000 1.218 30 A HN 1.110 nan 8.150 nan 0.000 0.482 31 I N -1.262 119.317 120.570 0.015 0.000 2.828 31 I HA 0.837 5.009 4.170 0.003 0.000 0.302 31 I C -0.113 176.021 176.117 0.029 0.000 1.101 31 I CA -0.488 60.792 61.300 -0.033 0.000 1.031 31 I CB 2.560 40.492 38.000 -0.113 0.000 1.231 31 I HN 0.639 nan 8.210 nan 0.000 0.427 32 T N 1.614 116.178 114.554 0.015 0.000 2.925 32 T HA 0.790 5.142 4.350 0.003 0.000 0.285 32 T C -0.867 173.926 174.700 0.155 0.000 1.021 32 T CA -0.490 61.636 62.100 0.043 0.000 1.042 32 T CB 1.465 70.302 68.868 -0.052 0.000 1.037 32 T HN 0.939 nan 8.240 nan 0.000 0.481 33 Y N -0.368 119.905 120.300 -0.045 0.000 2.581 33 Y HA 0.750 5.301 4.550 0.002 0.000 0.337 33 Y C 0.525 176.411 175.900 -0.024 0.000 1.108 33 Y CA -1.592 56.487 58.100 -0.034 0.000 1.033 33 Y CB 1.116 39.557 38.460 -0.032 0.000 1.318 33 Y HN 0.510 nan 8.280 nan 0.000 0.459 34 R N 1.507 121.995 120.500 -0.019 0.000 2.075 34 R HA 0.233 4.575 4.340 0.003 0.000 0.220 34 R C -0.231 176.036 176.300 -0.055 0.000 1.118 34 R CA 1.518 57.566 56.100 -0.086 0.000 0.986 34 R CB -0.367 29.921 30.300 -0.020 0.000 0.884 34 R HN 0.937 nan 8.270 nan 0.000 0.439 35 S N -2.586 113.180 115.700 0.109 0.000 2.671 35 S HA 0.750 5.222 4.470 0.003 0.000 0.277 35 S C 0.157 174.906 174.600 0.249 0.000 1.165 35 S CA -0.172 58.115 58.200 0.145 0.000 0.822 35 S CB 1.927 65.169 63.200 0.071 0.000 1.150 35 S HN 0.578 nan 8.310 nan 0.000 0.479 36 G N 0.600 109.505 108.800 0.174 0.000 2.545 36 G HA2 0.118 4.080 3.960 0.003 0.000 0.216 36 G HA3 0.118 4.080 3.960 0.003 0.000 0.216 36 G C -1.137 173.830 174.900 0.112 0.000 1.314 36 G CA -0.052 45.115 45.100 0.111 0.000 0.906 36 G HN 0.969 nan 8.290 nan 0.000 0.563 37 E N 1.528 121.716 120.200 -0.020 0.000 2.221 37 E HA 0.687 5.039 4.350 0.003 0.000 0.268 37 E C -1.993 174.391 176.600 -0.360 0.000 0.933 37 E CA -1.401 54.944 56.400 -0.093 0.000 0.809 37 E CB 1.750 31.419 29.700 -0.050 0.000 1.190 37 E HN 0.476 nan 8.360 nan 0.000 0.406 38 P HA 0.252 nan 4.420 nan 0.000 0.277 38 P C -2.551 174.616 177.300 -0.222 0.000 1.240 38 P CA -1.431 61.318 63.100 -0.585 0.000 0.798 38 P CB 0.145 31.625 31.700 -0.367 0.000 0.979 39 P HA 0.177 nan 4.420 nan 0.000 0.275 39 P C -0.148 177.236 177.300 0.140 0.000 1.228 39 P CA 0.022 63.148 63.100 0.042 0.000 0.786 39 P CB 0.761 32.528 31.700 0.112 0.000 0.927 40 E N 0.390 120.653 120.200 0.104 0.000 2.373 40 E HA 0.347 4.698 4.350 0.003 0.000 0.263 40 E C 1.350 177.953 176.600 0.005 0.000 1.073 40 E CA 0.263 56.695 56.400 0.053 0.000 0.894 40 E CB 0.339 30.045 29.700 0.011 0.000 1.008 40 E HN 0.816 nan 8.360 nan 0.000 0.420 41 G N 1.288 110.035 108.800 -0.089 0.000 2.195 41 G HA2 -0.257 3.704 3.960 0.003 0.000 0.246 41 G HA3 -0.257 3.704 3.960 0.003 0.000 0.246 41 G C -0.087 174.535 174.900 -0.464 0.000 0.984 41 G CA -0.123 44.791 45.100 -0.311 0.000 0.633 41 G HN 0.329 nan 8.290 nan 0.000 0.525 42 F N -0.250 119.715 119.950 0.024 0.000 2.532 42 F HA 0.673 5.202 4.527 0.002 0.000 0.321 42 F C 0.330 176.162 175.800 0.053 0.000 1.089 42 F CA -1.304 56.725 58.000 0.047 0.000 0.926 42 F CB 1.682 40.701 39.000 0.032 0.000 1.168 42 F HN 0.034 nan 8.300 nan 0.000 0.459 43 L N 3.558 124.948 121.223 0.278 0.000 2.615 43 L HA 0.455 4.796 4.340 0.003 0.000 0.271 43 L C -0.265 176.700 176.870 0.159 0.000 1.183 43 L CA 0.132 55.065 54.840 0.155 0.000 0.933 43 L CB -0.728 41.353 42.059 0.037 0.000 1.199 43 L HN 0.633 nan 8.230 nan 0.000 0.487 44 A N 5.273 128.177 122.820 0.140 0.000 2.374 44 A HA 0.748 5.070 4.320 0.003 0.000 0.305 44 A C -1.236 176.477 177.584 0.214 0.000 1.053 44 A CA -0.597 51.554 52.037 0.190 0.000 0.726 44 A CB 1.577 20.686 19.000 0.182 0.000 1.229 44 A HN 0.463 nan 8.150 nan 0.000 0.431 45 V N 2.937 122.949 119.914 0.165 0.000 2.409 45 V HA 0.345 4.467 4.120 0.003 0.000 0.291 45 V C 0.228 176.205 176.094 -0.194 0.000 1.020 45 V CA -0.697 61.611 62.300 0.015 0.000 0.848 45 V CB 1.589 33.383 31.823 -0.047 0.000 0.990 45 V HN 0.897 nan 8.190 nan 0.000 0.430 46 K N 4.723 124.887 120.400 -0.393 0.000 2.312 46 K HA 0.591 4.913 4.320 0.003 0.000 0.287 46 K C -0.501 175.870 176.600 -0.382 0.000 1.062 46 K CA -0.118 55.692 56.287 -0.794 0.000 0.934 46 K CB 0.467 32.559 32.500 -0.680 0.000 1.027 46 K HN 1.018 nan 8.250 nan 0.000 0.478 47 C N 0.898 119.995 119.300 -0.339 0.000 3.292 47 C HA 0.404 4.865 4.460 0.003 0.000 0.338 47 C C -1.471 173.439 174.990 -0.132 0.000 1.323 47 C CA -1.275 57.637 59.018 -0.177 0.000 1.232 47 C CB 1.076 28.744 27.740 -0.120 0.000 1.517 47 C HN 0.828 nan 8.230 nan 0.000 0.470 48 D N 1.025 121.374 120.400 -0.084 0.000 2.454 48 D HA 0.400 5.042 4.640 0.003 0.000 0.225 48 D C 1.106 177.381 176.300 -0.041 0.000 1.081 48 D CA -0.753 53.210 54.000 -0.061 0.000 0.864 48 D CB 0.729 41.497 40.800 -0.052 0.000 1.040 48 D HN 0.706 nan 8.370 nan 0.000 0.517 49 I N 1.196 121.744 120.570 -0.036 0.000 3.334 49 I HA -0.035 4.137 4.170 0.003 0.000 0.282 49 I C 1.316 177.427 176.117 -0.010 0.000 1.313 49 I CA 0.654 61.948 61.300 -0.010 0.000 1.396 49 I CB -0.527 37.473 38.000 -0.001 0.000 1.054 49 I HN 0.234 nan 8.210 nan 0.000 0.495 50 T N -2.796 111.740 114.554 -0.030 0.000 3.148 50 T HA -0.000 4.352 4.350 0.003 0.000 0.253 50 T C 0.636 175.326 174.700 -0.015 0.000 1.134 50 T CA 0.015 62.095 62.100 -0.033 0.000 1.051 50 T CB -0.401 68.436 68.868 -0.052 0.000 0.959 50 T HN 0.427 nan 8.240 nan 0.000 0.525 51 D N 1.003 121.398 120.400 -0.009 0.000 2.392 51 D HA 0.259 4.901 4.640 0.003 0.000 0.228 51 D C 0.873 177.179 176.300 0.011 0.000 1.074 51 D CA -0.274 53.724 54.000 -0.004 0.000 0.838 51 D CB 1.810 42.603 40.800 -0.012 0.000 1.067 51 D HN -0.022 nan 8.370 nan 0.000 0.511 52 T N 3.255 117.818 114.554 0.014 0.000 2.699 52 T HA -0.199 4.153 4.350 0.003 0.000 0.268 52 T C 1.478 176.192 174.700 0.024 0.000 1.036 52 T CA 1.409 63.523 62.100 0.023 0.000 1.147 52 T CB 0.081 68.958 68.868 0.016 0.000 0.862 52 T HN 0.550 nan 8.240 nan 0.000 0.446 53 E N 0.978 121.186 120.200 0.014 0.000 2.077 53 E HA -0.153 4.199 4.350 0.003 0.000 0.193 53 E C 2.543 179.155 176.600 0.020 0.000 0.989 53 E CA 0.943 57.352 56.400 0.014 0.000 0.800 53 E CB -0.170 29.533 29.700 0.005 0.000 0.746 53 E HN 0.590 nan 8.360 nan 0.000 0.452 54 Q N 0.395 120.202 119.800 0.013 0.000 2.119 54 Q HA -0.117 4.225 4.340 0.003 0.000 0.201 54 Q C 2.410 178.430 176.000 0.033 0.000 0.972 54 Q CA 1.038 56.846 55.803 0.008 0.000 0.847 54 Q CB 0.039 28.769 28.738 -0.013 0.000 0.903 54 Q HN 0.154 nan 8.270 nan 0.000 0.433 55 V N 1.040 120.990 119.914 0.061 0.000 2.295 55 V HA -0.249 3.873 4.120 0.003 0.000 0.246 55 V C 2.216 178.432 176.094 0.204 0.000 1.049 55 V CA 2.032 64.414 62.300 0.137 0.000 1.024 55 V CB -0.454 31.456 31.823 0.146 0.000 0.648 55 V HN 0.322 nan 8.190 nan 0.000 0.447 56 E N -0.076 120.195 120.200 0.118 0.000 2.110 56 E HA -0.223 4.129 4.350 0.003 0.000 0.193 56 E C 2.240 178.906 176.600 0.110 0.000 0.988 56 E CA 1.386 57.846 56.400 0.100 0.000 0.804 56 E CB -0.235 29.488 29.700 0.038 0.000 0.745 56 E HN 0.484 nan 8.360 nan 0.000 0.458 57 Q N -0.323 119.520 119.800 0.072 0.000 2.123 57 Q HA 0.016 4.357 4.340 0.003 0.000 0.199 57 Q C 2.120 178.146 176.000 0.044 0.000 0.966 57 Q CA 1.399 57.230 55.803 0.046 0.000 0.845 57 Q CB -0.543 28.207 28.738 0.019 0.000 0.907 57 Q HN 0.384 nan 8.270 nan 0.000 0.439 58 A N -0.188 122.658 122.820 0.043 0.000 1.877 58 A HA -0.198 4.124 4.320 0.003 0.000 0.216 58 A C 1.944 179.521 177.584 -0.012 0.000 1.186 58 A CA 1.286 53.316 52.037 -0.012 0.000 0.620 58 A CB -0.956 18.010 19.000 -0.056 0.000 0.822 58 A HN 0.347 nan 8.150 nan 0.000 0.443 59 Y N -0.316 119.980 120.300 -0.006 0.000 2.181 59 Y HA -0.205 4.347 4.550 0.003 0.000 0.288 59 Y C 2.529 178.425 175.900 -0.007 0.000 1.146 59 Y CA 2.023 60.122 58.100 -0.002 0.000 1.164 59 Y CB -0.146 38.318 38.460 0.006 0.000 0.982 59 Y HN 0.213 nan 8.280 nan 0.000 0.515 60 K N 0.576 121.068 120.400 0.152 0.000 2.009 60 K HA -0.244 4.078 4.320 0.003 0.000 0.210 60 K C 2.065 178.687 176.600 0.037 0.000 1.049 60 K CA 1.958 58.292 56.287 0.078 0.000 0.929 60 K CB -0.349 32.182 32.500 0.053 0.000 0.714 60 K HN 0.396 nan 8.250 nan 0.000 0.440 61 E N 0.029 120.238 120.200 0.014 0.000 2.038 61 E HA -0.213 4.139 4.350 0.003 0.000 0.195 61 E C 1.993 178.559 176.600 -0.057 0.000 1.000 61 E CA 1.679 58.066 56.400 -0.020 0.000 0.803 61 E CB -0.165 29.520 29.700 -0.026 0.000 0.750 61 E HN 0.300 nan 8.360 nan 0.000 0.448 62 I N 0.953 121.478 120.570 -0.074 0.000 2.163 62 I HA -0.272 3.900 4.170 0.003 0.000 0.243 62 I C 2.330 178.388 176.117 -0.098 0.000 1.085 62 I CA 1.565 62.783 61.300 -0.137 0.000 1.347 62 I CB -0.243 37.674 38.000 -0.138 0.000 1.044 62 I HN 0.190 nan 8.210 nan 0.000 0.408 63 E N 0.009 120.210 120.200 0.002 0.000 2.216 63 E HA -0.183 4.169 4.350 0.003 0.000 0.192 63 E C 2.028 178.646 176.600 0.030 0.000 0.988 63 E CA 0.331 56.761 56.400 0.049 0.000 0.834 63 E CB -0.007 29.753 29.700 0.100 0.000 0.772 63 E HN 0.322 nan 8.360 nan 0.000 0.479 64 E N 0.512 120.717 120.200 0.008 0.000 2.097 64 E HA -0.167 4.185 4.350 0.003 0.000 0.196 64 E C 1.943 178.542 176.600 -0.002 0.000 1.000 64 E CA 1.439 57.841 56.400 0.005 0.000 0.804 64 E CB 0.002 29.699 29.700 -0.005 0.000 0.740 64 E HN 0.210 nan 8.360 nan 0.000 0.454 65 T N -1.195 113.331 114.554 -0.047 0.000 2.852 65 T HA -0.016 4.336 4.350 0.003 0.000 0.256 65 T C 1.533 176.264 174.700 0.052 0.000 1.038 65 T CA 1.093 63.157 62.100 -0.059 0.000 1.141 65 T CB -0.258 68.487 68.868 -0.205 0.000 0.869 65 T HN 0.393 nan 8.240 nan 0.000 0.439 66 H N 0.124 119.206 119.070 0.021 0.000 2.648 66 H HA 0.457 5.015 4.556 0.003 0.000 0.265 66 H C 1.232 176.572 175.328 0.021 0.000 0.961 66 H CA -0.270 55.790 56.048 0.020 0.000 1.185 66 H CB 0.520 30.293 29.762 0.017 0.000 1.449 66 H HN 0.509 nan 8.280 nan 0.000 0.523 67 G N 1.417 110.296 108.800 0.131 0.000 2.707 67 G HA2 -0.184 3.778 3.960 0.003 0.000 0.686 67 G HA3 -0.184 3.778 3.960 0.003 0.000 0.686 67 G C -2.854 172.102 174.900 0.093 0.000 1.315 67 G CA -1.319 43.834 45.100 0.089 0.000 0.832 67 G HN -0.052 nan 8.290 nan 0.000 0.573 68 P HA 0.302 nan 4.420 nan 0.000 0.264 68 P C 0.606 177.959 177.300 0.088 0.000 1.183 68 P CA -0.359 62.791 63.100 0.084 0.000 0.763 68 P CB 0.687 32.419 31.700 0.053 0.000 0.807 69 V N 4.233 124.224 119.914 0.128 0.000 2.540 69 V HA -0.075 4.047 4.120 0.003 0.000 0.297 69 V C 1.442 177.568 176.094 0.053 0.000 1.024 69 V CA 1.110 63.473 62.300 0.105 0.000 1.105 69 V CB -0.145 31.795 31.823 0.194 0.000 0.938 69 V HN 0.633 nan 8.190 nan 0.000 0.482 70 E N 3.054 123.259 120.200 0.008 0.000 2.340 70 E HA 0.170 4.522 4.350 0.003 0.000 0.198 70 E C -0.335 176.231 176.600 -0.056 0.000 0.961 70 E CA 0.212 56.600 56.400 -0.020 0.000 0.905 70 E CB 1.032 30.721 29.700 -0.019 0.000 0.884 70 E HN 0.533 nan 8.360 nan 0.000 0.491 71 V N 2.195 122.057 119.914 -0.086 0.000 2.483 71 V HA 0.302 4.424 4.120 0.003 0.000 0.297 71 V C -1.189 174.817 176.094 -0.146 0.000 1.027 71 V CA -0.872 61.340 62.300 -0.146 0.000 0.855 71 V CB 1.892 33.565 31.823 -0.250 0.000 0.995 71 V HN 0.054 nan 8.190 nan 0.000 0.424 72 L N 6.741 127.907 121.223 -0.094 0.000 2.333 72 L HA 0.691 5.033 4.340 0.003 0.000 0.280 72 L C -0.905 175.935 176.870 -0.050 0.000 1.004 72 L CA -0.052 54.761 54.840 -0.045 0.000 0.820 72 L CB 1.370 43.465 42.059 0.060 0.000 1.247 72 L HN 0.444 nan 8.230 nan 0.000 0.416 73 I N 5.574 126.102 120.570 -0.069 0.000 2.354 73 I HA 0.465 4.637 4.170 0.003 0.000 0.286 73 I C 0.185 176.310 176.117 0.014 0.000 1.007 73 I CA -0.669 60.619 61.300 -0.020 0.000 1.167 73 I CB 1.039 39.019 38.000 -0.033 0.000 1.320 73 I HN 0.766 nan 8.210 nan 0.000 0.458 74 A N 5.566 128.418 122.820 0.054 0.000 2.341 74 A HA 0.356 4.678 4.320 0.003 0.000 0.326 74 A C 0.234 177.850 177.584 0.053 0.000 1.402 74 A CA -0.501 51.574 52.037 0.062 0.000 0.957 74 A CB -0.261 18.802 19.000 0.105 0.000 1.151 74 A HN 0.644 nan 8.150 nan 0.000 0.533 75 N N 2.733 121.454 118.700 0.035 0.000 2.448 75 N HA 0.335 5.077 4.740 0.003 0.000 0.250 75 N C 0.721 176.247 175.510 0.026 0.000 1.136 75 N CA 0.421 53.492 53.050 0.035 0.000 0.953 75 N CB 0.930 39.434 38.487 0.029 0.000 1.251 75 N HN 0.522 nan 8.380 nan 0.000 0.502 76 A N 2.526 125.360 122.820 0.025 0.000 2.275 76 A HA 0.310 4.631 4.320 0.003 0.000 0.212 76 A C 1.156 178.745 177.584 0.008 0.000 1.201 76 A CA 0.036 52.072 52.037 -0.002 0.000 0.843 76 A CB -0.513 18.474 19.000 -0.020 0.000 0.873 76 A HN 0.607 nan 8.150 nan 0.000 0.492 77 G N -0.086 108.736 108.800 0.037 0.000 2.484 77 G HA2 0.358 4.320 3.960 0.003 0.000 0.235 77 G HA3 0.358 4.320 3.960 0.003 0.000 0.235 77 G C 0.191 175.134 174.900 0.072 0.000 1.282 77 G CA -0.161 44.979 45.100 0.066 0.000 0.857 77 G HN 0.267 nan 8.290 nan 0.000 0.571 78 V N 1.965 121.951 119.914 0.119 0.000 2.644 78 V HA 0.084 4.206 4.120 0.003 0.000 0.305 78 V C 1.387 177.551 176.094 0.118 0.000 1.053 78 V CA 0.686 63.082 62.300 0.160 0.000 1.186 78 V CB -0.066 31.932 31.823 0.292 0.000 0.895 78 V HN 1.048 nan 8.190 nan 0.000 0.490 79 T N 2.026 116.639 114.554 0.099 0.000 2.918 79 T HA 0.351 4.703 4.350 0.003 0.000 0.283 79 T C 1.150 175.897 174.700 0.078 0.000 1.001 79 T CA -0.357 61.787 62.100 0.073 0.000 1.041 79 T CB 1.239 70.139 68.868 0.055 0.000 1.028 79 T HN 0.764 nan 8.240 nan 0.000 0.511 80 K N 1.005 121.440 120.400 0.059 0.000 2.052 80 K HA -0.275 4.047 4.320 0.003 0.000 0.215 80 K C 1.234 177.867 176.600 0.056 0.000 1.053 80 K CA 2.234 58.551 56.287 0.050 0.000 0.934 80 K CB -0.636 31.886 32.500 0.037 0.000 0.717 80 K HN 0.519 nan 8.250 nan 0.000 0.450 81 D N 0.695 121.128 120.400 0.055 0.000 2.178 81 D HA -0.109 4.533 4.640 0.003 0.000 0.202 81 D C 2.167 178.509 176.300 0.069 0.000 0.974 81 D CA 1.155 55.187 54.000 0.053 0.000 0.841 81 D CB -0.112 40.715 40.800 0.045 0.000 0.953 81 D HN 0.446 nan 8.370 nan 0.000 0.478 82 Q N -0.321 119.533 119.800 0.090 0.000 2.167 82 Q HA -0.049 4.293 4.340 0.003 0.000 0.202 82 Q C 0.774 176.897 176.000 0.205 0.000 0.970 82 Q CA 0.296 56.185 55.803 0.144 0.000 0.855 82 Q CB 0.202 29.032 28.738 0.154 0.000 0.911 82 Q HN 0.152 nan 8.270 nan 0.000 0.438 88 S N 0.778 116.518 115.700 0.065 0.000 2.589 88 S HA 0.242 4.714 4.470 0.003 0.000 0.265 88 S C 0.649 175.304 174.600 0.092 0.000 1.342 88 S CA -0.339 57.892 58.200 0.051 0.000 1.005 88 S CB 0.864 64.091 63.200 0.045 0.000 0.909 88 S HN 0.722 nan 8.310 nan 0.000 0.555 89 E N 1.247 121.487 120.200 0.066 0.000 2.106 89 E HA -0.108 4.244 4.350 0.003 0.000 0.192 89 E C 1.900 178.587 176.600 0.145 0.000 0.984 89 E CA 1.286 57.751 56.400 0.109 0.000 0.806 89 E CB -0.502 29.231 29.700 0.054 0.000 0.750 89 E HN 0.784 nan 8.360 nan 0.000 0.458 90 E N 1.037 121.292 120.200 0.091 0.000 2.085 90 E HA -0.165 4.187 4.350 0.003 0.000 0.194 90 E C 1.699 178.343 176.600 0.073 0.000 0.994 90 E CA 1.332 57.774 56.400 0.070 0.000 0.801 90 E CB -0.145 29.582 29.700 0.046 0.000 0.743 90 E HN 0.201 nan 8.360 nan 0.000 0.453 91 D N -0.540 119.911 120.400 0.086 0.000 2.183 91 D HA -0.098 4.544 4.640 0.003 0.000 0.203 91 D C 1.537 177.893 176.300 0.094 0.000 0.969 91 D CA 0.473 54.517 54.000 0.074 0.000 0.842 91 D CB -0.277 40.566 40.800 0.072 0.000 0.957 91 D HN 0.142 nan 8.370 nan 0.000 0.484 92 F N 1.620 121.572 119.950 0.003 0.000 2.408 92 F HA -0.156 4.372 4.527 0.002 0.000 0.300 92 F C 1.979 177.778 175.800 -0.003 0.000 1.090 92 F CA 0.952 58.954 58.000 0.003 0.000 1.427 92 F CB -0.019 38.987 39.000 0.011 0.000 1.070 92 F HN -0.127 nan 8.300 nan 0.000 0.549 93 T N -1.134 113.443 114.554 0.038 0.000 2.881 93 T HA -0.203 4.149 4.350 0.003 0.000 0.270 93 T C 2.264 176.887 174.700 -0.129 0.000 1.068 93 T CA 1.326 63.405 62.100 -0.035 0.000 1.131 93 T CB -0.563 68.312 68.868 0.013 0.000 0.871 93 T HN 0.457 nan 8.240 nan 0.000 0.479 94 S N 1.321 116.942 115.700 -0.131 0.000 2.383 94 S HA -0.062 4.410 4.470 0.003 0.000 0.227 94 S C 2.123 176.585 174.600 -0.230 0.000 1.026 94 S CA 0.708 58.822 58.200 -0.142 0.000 0.981 94 S CB -0.840 62.304 63.200 -0.093 0.000 0.818 94 S HN 0.323 nan 8.310 nan 0.000 0.472 95 V N 1.627 121.309 119.914 -0.387 0.000 2.515 95 V HA -0.083 4.038 4.120 0.003 0.000 0.250 95 V C 2.655 178.462 176.094 -0.479 0.000 1.058 95 V CA 1.377 63.369 62.300 -0.514 0.000 1.064 95 V CB -0.721 30.555 31.823 -0.911 0.000 0.675 95 V HN 0.448 nan 8.190 nan 0.000 0.461 96 V N 1.088 120.716 119.914 -0.477 0.000 2.295 96 V HA -0.281 3.841 4.120 0.003 0.000 0.246 96 V C 2.652 178.609 176.094 -0.229 0.000 1.049 96 V CA 2.360 64.491 62.300 -0.281 0.000 1.024 96 V CB -0.702 31.023 31.823 -0.163 0.000 0.648 96 V HN 0.832 nan 8.190 nan 0.000 0.447 97 E N 1.791 121.870 120.200 -0.202 0.000 2.070 97 E HA -0.274 4.078 4.350 0.003 0.000 0.197 97 E C 2.021 178.494 176.600 -0.212 0.000 1.004 97 E CA 2.649 58.943 56.400 -0.178 0.000 0.805 97 E CB -0.972 28.653 29.700 -0.125 0.000 0.744 97 E HN 0.673 nan 8.360 nan 0.000 0.451 98 T N -2.236 112.197 114.554 -0.202 0.000 2.857 98 T HA -0.047 4.305 4.350 0.003 0.000 0.266 98 T C 1.678 176.254 174.700 -0.207 0.000 1.048 98 T CA 1.226 63.217 62.100 -0.183 0.000 1.139 98 T CB -0.741 68.037 68.868 -0.149 0.000 0.874 98 T HN 0.317 nan 8.240 nan 0.000 0.455 99 N N 1.176 119.744 118.700 -0.219 0.000 2.104 99 N HA 0.021 4.763 4.740 0.003 0.000 0.190 99 N C 1.873 177.205 175.510 -0.298 0.000 1.024 99 N CA 1.229 54.155 53.050 -0.207 0.000 0.853 99 N CB -0.353 38.034 38.487 -0.167 0.000 1.008 99 N HN 0.321 nan 8.380 nan 0.000 0.424 100 L N 0.406 121.386 121.223 -0.406 0.000 2.056 100 L HA -0.128 4.213 4.340 0.003 0.000 0.207 100 L C 2.377 178.605 176.870 -1.069 0.000 1.078 100 L CA 1.025 55.415 54.840 -0.750 0.000 0.749 100 L CB -0.720 40.881 42.059 -0.764 0.000 0.901 100 L HN 0.190 nan 8.230 nan 0.000 0.433 101 T N -0.174 113.990 114.554 -0.651 0.000 2.665 101 T HA -0.181 4.171 4.350 0.003 0.000 0.268 101 T C 1.821 176.363 174.700 -0.263 0.000 1.035 101 T CA 1.556 63.414 62.100 -0.404 0.000 1.151 101 T CB -0.637 68.126 68.868 -0.174 0.000 0.862 101 T HN 0.581 nan 8.240 nan 0.000 0.438 102 G N 0.861 109.531 108.800 -0.217 0.000 2.440 102 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 102 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 102 G C 1.734 176.589 174.900 -0.075 0.000 1.154 102 G CA 1.491 46.527 45.100 -0.108 0.000 0.767 102 G HN 0.460 nan 8.290 nan 0.000 0.552 103 T N 1.314 115.769 114.554 -0.166 0.000 2.746 103 T HA -0.079 4.273 4.350 0.003 0.000 0.267 103 T C 2.058 176.804 174.700 0.075 0.000 1.039 103 T CA 1.049 63.115 62.100 -0.058 0.000 1.142 103 T CB -0.290 68.504 68.868 -0.123 0.000 0.866 103 T HN 0.163 nan 8.240 nan 0.000 0.444 104 F N 1.877 121.704 119.950 -0.205 0.000 2.102 104 F HA 0.000 4.529 4.527 0.004 0.000 0.298 104 F C 2.492 178.300 175.800 0.012 0.000 1.105 104 F CA 0.648 58.479 58.000 -0.281 0.000 1.239 104 F CB -0.860 37.916 39.000 -0.373 0.000 0.991 104 F HN 0.083 nan 8.300 nan 0.000 0.474 105 R N 0.277 120.892 120.500 0.192 0.000 2.075 105 R HA -0.100 4.241 4.340 0.003 0.000 0.232 105 R C 2.241 178.641 176.300 0.166 0.000 1.126 105 R CA 1.839 58.026 56.100 0.145 0.000 0.963 105 R CB -1.021 29.333 30.300 0.090 0.000 0.858 105 R HN 0.377 nan 8.270 nan 0.000 0.435 106 V N -1.607 118.427 119.914 0.199 0.000 2.548 106 V HA -0.110 4.012 4.120 0.003 0.000 0.249 106 V C 2.215 178.477 176.094 0.279 0.000 1.055 106 V CA 1.309 63.781 62.300 0.287 0.000 1.065 106 V CB -0.632 31.348 31.823 0.262 0.000 0.681 106 V HN -0.015 nan 8.190 nan 0.000 0.462 107 V N 0.448 120.543 119.914 0.302 0.000 2.323 107 V HA -0.183 3.939 4.120 0.003 0.000 0.244 107 V C 2.780 179.005 176.094 0.218 0.000 1.041 107 V CA 2.447 64.935 62.300 0.313 0.000 1.025 107 V CB -0.817 31.302 31.823 0.493 0.000 0.656 107 V HN 0.503 nan 8.190 nan 0.000 0.451 108 K N -0.296 120.242 120.400 0.230 0.000 2.103 108 K HA -0.215 4.107 4.320 0.003 0.000 0.207 108 K C 2.460 179.063 176.600 0.005 0.000 1.048 108 K CA 1.256 57.615 56.287 0.121 0.000 0.930 108 K CB -0.243 32.330 32.500 0.123 0.000 0.716 108 K HN 0.118 nan 8.250 nan 0.000 0.444 109 R N 1.344 121.806 120.500 -0.063 0.000 2.073 109 R HA -0.039 4.303 4.340 0.003 0.000 0.234 109 R C 2.021 178.092 176.300 -0.382 0.000 1.134 109 R CA 1.946 57.869 56.100 -0.294 0.000 0.952 109 R CB -0.953 29.048 30.300 -0.499 0.000 0.850 109 R HN 0.211 nan 8.270 nan 0.000 0.433 110 A N 1.253 123.914 122.820 -0.265 0.000 1.940 110 A HA -0.173 4.149 4.320 0.003 0.000 0.219 110 A C 1.841 179.409 177.584 -0.025 0.000 1.176 110 A CA 1.770 53.758 52.037 -0.081 0.000 0.631 110 A CB -0.598 18.482 19.000 0.133 0.000 0.814 110 A HN 0.421 nan 8.150 nan 0.000 0.446 111 N N -0.144 118.564 118.700 0.015 0.000 2.289 111 N HA -0.129 4.613 4.740 0.003 0.000 0.184 111 N C 1.738 177.251 175.510 0.005 0.000 1.016 111 N CA 1.164 54.242 53.050 0.048 0.000 0.872 111 N CB -0.423 38.114 38.487 0.084 0.000 0.973 111 N HN 0.568 nan 8.380 nan 0.000 0.433 112 R N 0.663 121.143 120.500 -0.034 0.000 2.097 112 R HA -0.063 4.279 4.340 0.003 0.000 0.236 112 R C 2.162 178.446 176.300 -0.027 0.000 1.135 112 R CA 1.744 57.821 56.100 -0.038 0.000 0.934 112 R CB -0.422 29.839 30.300 -0.065 0.000 0.846 112 R HN 0.198 nan 8.270 nan 0.000 0.431 113 A N 0.600 123.401 122.820 -0.032 0.000 1.929 113 A HA -0.099 4.223 4.320 0.003 0.000 0.216 113 A C 2.161 179.741 177.584 -0.007 0.000 1.176 113 A CA 1.125 53.154 52.037 -0.013 0.000 0.628 113 A CB -0.340 18.660 19.000 0.000 0.000 0.816 113 A HN 0.197 nan 8.150 nan 0.000 0.444 114 M N -0.817 118.778 119.600 -0.008 0.000 2.132 114 M HA -0.062 4.420 4.480 0.003 0.000 0.263 114 M C 2.245 178.539 176.300 -0.010 0.000 1.065 114 M CA 1.416 56.707 55.300 -0.016 0.000 1.122 114 M CB -0.371 32.209 32.600 -0.033 0.000 1.365 114 M HN 0.546 nan 8.290 nan 0.000 0.411 115 L N 0.150 121.374 121.223 0.002 0.000 2.017 115 L HA -0.246 4.096 4.340 0.003 0.000 0.208 115 L C 2.650 179.520 176.870 0.000 0.000 1.073 115 L CA 1.596 56.440 54.840 0.007 0.000 0.745 115 L CB -0.258 41.807 42.059 0.010 0.000 0.894 115 L HN 0.234 nan 8.230 nan 0.000 0.432 116 R N -0.247 120.251 120.500 -0.003 0.000 2.091 116 R HA -0.164 4.178 4.340 0.003 0.000 0.238 116 R C 2.202 178.501 176.300 -0.002 0.000 1.136 116 R CA 1.422 57.521 56.100 -0.003 0.000 0.959 116 R CB -0.527 29.771 30.300 -0.003 0.000 0.856 116 R HN 0.511 nan 8.270 nan 0.000 0.437 117 A N 1.000 123.818 122.820 -0.004 0.000 2.119 117 A HA -0.096 4.225 4.320 0.003 0.000 0.217 117 A C 0.537 178.117 177.584 -0.007 0.000 1.153 117 A CA 0.721 52.755 52.037 -0.005 0.000 0.692 117 A CB -0.100 18.896 19.000 -0.007 0.000 0.799 117 A HN 0.329 nan 8.150 nan 0.000 0.458 118 K N -1.511 118.885 120.400 -0.008 0.000 3.071 118 K HA -0.197 4.125 4.320 0.003 0.000 0.265 118 K C -0.262 176.328 176.600 -0.017 0.000 1.060 118 K CA 1.363 57.645 56.287 -0.008 0.000 0.767 118 K CB -1.489 31.009 32.500 -0.003 0.000 1.241 118 K HN 0.675 nan 8.250 nan 0.000 0.486 119 K N -0.714 119.668 120.400 -0.029 0.000 2.589 119 K HA 0.558 4.880 4.320 0.003 0.000 0.265 119 K C -1.180 175.379 176.600 -0.069 0.000 0.935 119 K CA -0.235 56.025 56.287 -0.045 0.000 0.850 119 K CB 1.884 34.365 32.500 -0.033 0.000 1.372 119 K HN 0.206 nan 8.250 nan 0.000 0.420 120 G N 2.195 110.928 108.800 -0.112 0.000 2.489 120 G HA2 0.478 4.440 3.960 0.003 0.000 0.291 120 G HA3 0.478 4.440 3.960 0.003 0.000 0.291 120 G C -2.002 172.769 174.900 -0.215 0.000 1.487 120 G CA -0.783 44.227 45.100 -0.151 0.000 0.795 120 G HN 0.296 nan 8.290 nan 0.000 0.513 121 R N -0.074 120.302 120.500 -0.207 0.000 2.514 121 R HA 0.613 4.955 4.340 0.003 0.000 0.296 121 R C -1.347 174.825 176.300 -0.213 0.000 1.012 121 R CA -0.630 55.341 56.100 -0.215 0.000 0.897 121 R CB 1.843 32.072 30.300 -0.117 0.000 1.184 121 R HN 0.441 nan 8.270 nan 0.000 0.440 122 V N 3.387 123.135 119.914 -0.275 0.000 2.483 122 V HA 0.497 4.619 4.120 0.003 0.000 0.297 122 V C -0.339 175.741 176.094 -0.023 0.000 1.027 122 V CA -0.825 61.398 62.300 -0.129 0.000 0.855 122 V CB 2.309 34.073 31.823 -0.098 0.000 0.995 122 V HN 0.391 nan 8.190 nan 0.000 0.424 123 V N 6.314 126.247 119.914 0.032 0.000 2.531 123 V HA 0.527 4.649 4.120 0.003 0.000 0.301 123 V C -0.381 175.771 176.094 0.097 0.000 1.034 123 V CA -0.529 61.814 62.300 0.072 0.000 0.865 123 V CB 1.864 33.735 31.823 0.081 0.000 0.995 123 V HN 0.658 nan 8.190 nan 0.000 0.424 124 L N 5.448 126.740 121.223 0.116 0.000 2.317 124 L HA 0.631 4.973 4.340 0.003 0.000 0.281 124 L C -0.767 176.159 176.870 0.094 0.000 1.024 124 L CA -0.657 54.254 54.840 0.118 0.000 0.810 124 L CB 1.677 43.829 42.059 0.155 0.000 1.240 124 L HN 0.395 nan 8.230 nan 0.000 0.427 125 I N 1.884 122.501 120.570 0.079 0.000 2.362 125 I HA 0.264 4.436 4.170 0.003 0.000 0.289 125 I C 0.597 176.750 176.117 0.059 0.000 0.994 125 I CA -0.217 61.126 61.300 0.072 0.000 1.158 125 I CB 1.461 39.504 38.000 0.072 0.000 1.315 125 I HN 0.670 nan 8.210 nan 0.000 0.451 126 S N 4.466 120.200 115.700 0.057 0.000 2.634 126 S HA 0.391 4.863 4.470 0.003 0.000 0.261 126 S C 0.431 175.088 174.600 0.095 0.000 1.271 126 S CA -0.600 57.626 58.200 0.043 0.000 0.985 126 S CB 0.864 64.064 63.200 0.000 0.000 0.968 126 S HN 0.558 nan 8.310 nan 0.000 0.568 127 S N 0.600 116.381 115.700 0.135 0.000 2.560 127 S HA 0.206 4.678 4.470 0.003 0.000 0.284 127 S C 0.185 174.907 174.600 0.203 0.000 1.327 127 S CA -0.717 57.597 58.200 0.191 0.000 1.055 127 S CB 0.269 63.627 63.200 0.263 0.000 0.868 127 S HN 0.575 nan 8.310 nan 0.000 0.506 128 V N 3.649 123.633 119.914 0.117 0.000 2.788 128 V HA 0.003 4.125 4.120 0.003 0.000 0.307 128 V C 0.524 176.595 176.094 -0.038 0.000 1.069 128 V CA -0.123 62.209 62.300 0.053 0.000 1.173 128 V CB 0.422 32.289 31.823 0.073 0.000 0.925 128 V HN 0.631 nan 8.190 nan 0.000 0.492 129 V N 4.344 124.113 119.914 -0.242 0.000 2.686 129 V HA 0.617 4.738 4.120 0.003 0.000 0.295 129 V C 0.833 176.739 176.094 -0.314 0.000 1.055 129 V CA 0.671 62.649 62.300 -0.536 0.000 1.050 129 V CB 1.082 32.340 31.823 -0.941 0.000 0.984 129 V HN 1.087 nan 8.190 nan 0.000 0.482 130 G N 2.908 111.580 108.800 -0.212 0.000 2.818 130 G HA2 0.660 4.622 3.960 0.003 0.000 0.286 130 G HA3 0.660 4.622 3.960 0.003 0.000 0.286 130 G C -1.244 173.697 174.900 0.069 0.000 1.364 130 G CA -1.074 44.059 45.100 0.055 0.000 0.938 130 G HN 0.591 nan 8.290 nan 0.000 0.490 131 L N 0.726 122.020 121.223 0.118 0.000 2.278 131 L HA 0.482 4.824 4.340 0.003 0.000 0.287 131 L C -0.439 176.431 176.870 0.000 0.000 1.072 131 L CA -0.155 54.725 54.840 0.066 0.000 0.819 131 L CB 0.544 42.637 42.059 0.057 0.000 1.176 131 L HN 0.142 nan 8.230 nan 0.000 0.435 132 L N 2.272 123.483 121.223 -0.019 0.000 2.388 132 L HA 0.650 4.992 4.340 0.003 0.000 0.264 132 L C 0.655 177.514 176.870 -0.018 0.000 0.998 132 L CA -0.667 54.152 54.840 -0.035 0.000 0.817 132 L CB 2.061 44.090 42.059 -0.050 0.000 1.338 132 L HN 0.587 nan 8.230 nan 0.000 0.414 133 G N 0.009 108.798 108.800 -0.017 0.000 2.516 133 G HA2 0.234 4.196 3.960 0.003 0.000 0.276 133 G HA3 0.234 4.196 3.960 0.003 0.000 0.276 133 G C 0.745 175.648 174.900 0.006 0.000 1.390 133 G CA -0.104 44.993 45.100 -0.005 0.000 1.050 133 G HN 0.616 nan 8.290 nan 0.000 0.519 134 S N -0.200 115.507 115.700 0.012 0.000 2.348 134 S HA -0.128 4.344 4.470 0.003 0.000 0.221 134 S C 2.750 177.369 174.600 0.031 0.000 1.033 134 S CA 1.571 59.784 58.200 0.021 0.000 1.010 134 S CB -0.481 62.730 63.200 0.019 0.000 0.891 134 S HN 0.769 nan 8.310 nan 0.000 0.442 135 A N 1.276 124.114 122.820 0.030 0.000 1.969 135 A HA 0.150 4.471 4.320 0.003 0.000 0.218 135 A C 2.299 179.919 177.584 0.059 0.000 1.169 135 A CA 1.592 53.656 52.037 0.045 0.000 0.635 135 A CB -1.361 17.665 19.000 0.043 0.000 0.810 135 A HN 0.515 nan 8.150 nan 0.000 0.445 136 G N -0.523 108.298 108.800 0.034 0.000 2.476 136 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 136 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 136 G C 1.609 176.555 174.900 0.078 0.000 1.164 136 G CA 1.120 46.235 45.100 0.024 0.000 0.768 136 G HN 0.631 nan 8.290 nan 0.000 0.560 137 Q N 0.071 119.911 119.800 0.067 0.000 2.119 137 Q HA 0.053 4.395 4.340 0.003 0.000 0.201 137 Q C 3.045 179.132 176.000 0.144 0.000 0.972 137 Q CA 1.041 56.905 55.803 0.103 0.000 0.847 137 Q CB -0.240 28.532 28.738 0.058 0.000 0.903 137 Q HN 0.489 nan 8.270 nan 0.000 0.433 138 A N 1.629 124.509 122.820 0.099 0.000 1.877 138 A HA -0.228 4.094 4.320 0.003 0.000 0.216 138 A C 1.803 179.445 177.584 0.096 0.000 1.186 138 A CA 1.638 53.726 52.037 0.085 0.000 0.620 138 A CB -0.528 18.509 19.000 0.062 0.000 0.822 138 A HN 0.288 nan 8.150 nan 0.000 0.443 139 N N -1.458 117.318 118.700 0.127 0.000 2.120 139 N HA -0.171 4.571 4.740 0.003 0.000 0.188 139 N C 1.581 177.177 175.510 0.143 0.000 1.024 139 N CA 1.679 54.818 53.050 0.149 0.000 0.852 139 N CB -0.646 37.996 38.487 0.259 0.000 1.003 139 N HN 0.697 nan 8.380 nan 0.000 0.424 140 Y N 1.527 121.873 120.300 0.077 0.000 2.128 140 Y HA -0.200 4.351 4.550 0.003 0.000 0.284 140 Y C 2.301 178.220 175.900 0.032 0.000 1.154 140 Y CA 2.058 60.189 58.100 0.052 0.000 1.149 140 Y CB -0.400 38.072 38.460 0.020 0.000 0.976 140 Y HN 0.078 nan 8.280 nan 0.000 0.505 141 A N 0.603 123.419 122.820 -0.008 0.000 1.902 141 A HA -0.132 4.189 4.320 0.003 0.000 0.217 141 A C 2.412 179.929 177.584 -0.113 0.000 1.181 141 A CA 1.911 53.904 52.037 -0.075 0.000 0.623 141 A CB -1.558 17.470 19.000 0.048 0.000 0.818 141 A HN 0.652 nan 8.150 nan 0.000 0.443 142 A N 0.429 123.215 122.820 -0.057 0.000 1.883 142 A HA -0.143 4.179 4.320 0.003 0.000 0.217 142 A C 2.572 180.100 177.584 -0.094 0.000 1.186 142 A CA 2.669 54.676 52.037 -0.051 0.000 0.624 142 A CB -1.151 17.839 19.000 -0.017 0.000 0.822 142 A HN 1.064 nan 8.150 nan 0.000 0.444 143 S N -0.130 115.492 115.700 -0.130 0.000 2.359 143 S HA -0.241 4.231 4.470 0.003 0.000 0.224 143 S C 2.014 176.504 174.600 -0.183 0.000 1.035 143 S CA 1.742 59.851 58.200 -0.152 0.000 1.018 143 S CB -0.413 62.712 63.200 -0.126 0.000 0.876 143 S HN 0.612 nan 8.310 nan 0.000 0.448 144 K N 1.447 121.665 120.400 -0.303 0.000 2.057 144 K HA 0.077 4.399 4.320 0.003 0.000 0.206 144 K C 2.365 178.893 176.600 -0.119 0.000 1.050 144 K CA 1.037 57.170 56.287 -0.256 0.000 0.935 144 K CB -0.625 31.623 32.500 -0.420 0.000 0.715 144 K HN 0.455 nan 8.250 nan 0.000 0.439 145 A N 0.794 123.552 122.820 -0.103 0.000 1.972 145 A HA -0.060 4.262 4.320 0.003 0.000 0.219 145 A C 2.294 179.882 177.584 0.007 0.000 1.169 145 A CA 1.776 53.793 52.037 -0.034 0.000 0.635 145 A CB -1.059 17.925 19.000 -0.026 0.000 0.810 145 A HN 0.549 nan 8.150 nan 0.000 0.446 146 G N 0.088 108.886 108.800 -0.003 0.000 2.446 146 G HA2 -0.189 3.773 3.960 0.003 0.000 0.217 146 G HA3 -0.189 3.773 3.960 0.003 0.000 0.217 146 G C 1.542 176.509 174.900 0.113 0.000 1.168 146 G CA 1.106 46.234 45.100 0.046 0.000 0.771 146 G HN 0.451 nan 8.290 nan 0.000 0.551 147 L N 0.138 121.402 121.223 0.068 0.000 2.017 147 L HA -0.076 4.266 4.340 0.003 0.000 0.208 147 L C 2.991 179.960 176.870 0.165 0.000 1.073 147 L CA 0.516 55.441 54.840 0.142 0.000 0.745 147 L CB -0.669 41.433 42.059 0.073 0.000 0.894 147 L HN 0.082 nan 8.230 nan 0.000 0.432 148 V N 0.389 120.358 119.914 0.091 0.000 2.343 148 V HA -0.191 3.931 4.120 0.003 0.000 0.247 148 V C 2.651 178.794 176.094 0.080 0.000 1.051 148 V CA 2.002 64.346 62.300 0.074 0.000 1.036 148 V CB -1.270 30.577 31.823 0.039 0.000 0.654 148 V HN 0.569 nan 8.190 nan 0.000 0.451 149 G N -0.928 107.928 108.800 0.093 0.000 2.422 149 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 149 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 149 G C 1.532 176.513 174.900 0.135 0.000 1.146 149 G CA 0.912 46.065 45.100 0.088 0.000 0.769 149 G HN 0.434 nan 8.290 nan 0.000 0.547 150 F N 2.492 122.451 119.950 0.015 0.000 2.075 150 F HA 0.078 4.607 4.527 0.003 0.000 0.297 150 F C 2.821 178.567 175.800 -0.091 0.000 1.113 150 F CA 0.918 58.913 58.000 -0.008 0.000 1.218 150 F CB -0.732 38.352 39.000 0.140 0.000 0.984 150 F HN 0.236 nan 8.300 nan 0.000 0.472 151 A N 0.535 123.334 122.820 -0.034 0.000 1.883 151 A HA -0.227 4.095 4.320 0.003 0.000 0.217 151 A C 2.401 179.878 177.584 -0.179 0.000 1.186 151 A CA 1.981 53.940 52.037 -0.131 0.000 0.624 151 A CB -0.756 18.285 19.000 0.068 0.000 0.822 151 A HN 0.457 nan 8.150 nan 0.000 0.444 152 R N -0.474 119.975 120.500 -0.085 0.000 2.075 152 R HA -0.052 4.289 4.340 0.003 0.000 0.232 152 R C 2.569 178.784 176.300 -0.142 0.000 1.126 152 R CA 1.456 57.507 56.100 -0.082 0.000 0.963 152 R CB -0.385 29.896 30.300 -0.032 0.000 0.858 152 R HN 0.512 nan 8.270 nan 0.000 0.435 153 S N 1.315 116.921 115.700 -0.157 0.000 2.356 153 S HA -0.099 4.372 4.470 0.003 0.000 0.223 153 S C 1.992 176.404 174.600 -0.312 0.000 1.032 153 S CA 1.104 59.196 58.200 -0.180 0.000 1.005 153 S CB -0.215 62.911 63.200 -0.123 0.000 0.867 153 S HN 0.194 nan 8.310 nan 0.000 0.449 154 L N 1.187 122.070 121.223 -0.566 0.000 2.046 154 L HA -0.157 4.185 4.340 0.003 0.000 0.208 154 L C 2.815 179.261 176.870 -0.706 0.000 1.077 154 L CA 1.220 55.512 54.840 -0.913 0.000 0.747 154 L CB -0.756 40.209 42.059 -1.823 0.000 0.896 154 L HN 0.325 nan 8.230 nan 0.000 0.432 155 A N -0.140 122.405 122.820 -0.458 0.000 1.908 155 A HA -0.248 4.074 4.320 0.003 0.000 0.218 155 A C 2.446 179.988 177.584 -0.070 0.000 1.181 155 A CA 1.785 53.785 52.037 -0.062 0.000 0.627 155 A CB -0.543 18.469 19.000 0.021 0.000 0.818 155 A HN 0.310 nan 8.150 nan 0.000 0.445 156 R N -0.928 119.503 120.500 -0.115 0.000 2.073 156 R HA -0.111 4.231 4.340 0.003 0.000 0.229 156 R C 2.300 178.552 176.300 -0.081 0.000 1.120 156 R CA 1.531 57.583 56.100 -0.081 0.000 0.967 156 R CB -0.178 30.075 30.300 -0.079 0.000 0.862 156 R HN 0.776 nan 8.270 nan 0.000 0.436 157 E N -0.016 120.109 120.200 -0.124 0.000 2.046 157 E HA -0.149 4.202 4.350 0.003 0.000 0.190 157 E C 1.719 178.278 176.600 -0.068 0.000 0.982 157 E CA 0.698 57.034 56.400 -0.106 0.000 0.800 157 E CB 0.199 29.812 29.700 -0.145 0.000 0.756 157 E HN 0.147 nan 8.360 nan 0.000 0.449 158 L N 0.281 121.470 121.223 -0.057 0.000 2.217 158 L HA 0.030 4.371 4.340 0.003 0.000 0.211 158 L C 1.741 178.628 176.870 0.030 0.000 1.107 158 L CA 1.590 56.445 54.840 0.024 0.000 0.783 158 L CB -1.632 40.518 42.059 0.150 0.000 0.919 158 L HN 0.445 nan 8.230 nan 0.000 0.442 159 G N 0.424 109.234 108.800 0.017 0.000 2.611 159 G HA2 -0.371 3.591 3.960 0.003 0.000 0.301 159 G HA3 -0.371 3.591 3.960 0.003 0.000 0.301 159 G C 0.478 175.393 174.900 0.024 0.000 1.233 159 G CA 0.651 45.758 45.100 0.011 0.000 0.993 159 G HN 0.512 nan 8.290 nan 0.000 0.553 160 S N 0.233 115.945 115.700 0.019 0.000 3.812 160 S HA 0.601 5.073 4.470 0.003 0.000 0.195 160 S C 0.806 175.419 174.600 0.021 0.000 1.460 160 S CA 0.208 58.422 58.200 0.023 0.000 1.052 160 S CB 0.516 63.730 63.200 0.023 0.000 1.385 160 S HN 0.682 nan 8.310 nan 0.000 0.490 161 R N 1.529 122.043 120.500 0.023 0.000 2.577 161 R HA 0.357 4.699 4.340 0.003 0.000 0.344 161 R C 0.487 176.789 176.300 0.002 0.000 1.037 161 R CA -0.114 55.995 56.100 0.016 0.000 1.102 161 R CB -0.300 30.013 30.300 0.021 0.000 1.313 161 R HN 0.753 nan 8.270 nan 0.000 0.561 162 N N 0.937 119.638 118.700 0.002 0.000 2.741 162 N HA -0.190 4.552 4.740 0.003 0.000 0.251 162 N C -0.874 174.598 175.510 -0.063 0.000 1.112 162 N CA 0.138 53.178 53.050 -0.017 0.000 0.750 162 N CB -0.422 38.058 38.487 -0.012 0.000 1.119 162 N HN 0.206 nan 8.380 nan 0.000 0.561 163 I N 1.403 121.922 120.570 -0.084 0.000 2.354 163 I HA 0.247 4.419 4.170 0.003 0.000 0.292 163 I C 0.760 176.678 176.117 -0.332 0.000 0.989 163 I CA -0.535 60.623 61.300 -0.236 0.000 1.188 163 I CB 1.694 39.545 38.000 -0.248 0.000 1.342 163 I HN 0.053 nan 8.210 nan 0.000 0.457 164 T N 2.388 116.681 114.554 -0.435 0.000 2.925 164 T HA 0.710 5.062 4.350 0.003 0.000 0.285 164 T C -0.727 173.626 174.700 -0.579 0.000 1.021 164 T CA -0.576 61.331 62.100 -0.322 0.000 1.042 164 T CB 1.240 70.013 68.868 -0.157 0.000 1.037 164 T HN 0.226 nan 8.240 nan 0.000 0.481 165 F N 1.768 121.681 119.950 -0.062 0.000 2.579 165 F HA 0.547 5.076 4.527 0.003 0.000 0.325 165 F C 0.183 175.962 175.800 -0.035 0.000 1.162 165 F CA -0.920 57.043 58.000 -0.061 0.000 0.946 165 F CB 1.910 40.842 39.000 -0.113 0.000 1.211 165 F HN 0.547 nan 8.300 nan 0.000 0.447 166 N N 1.290 120.068 118.700 0.129 0.000 2.455 166 N HA 0.695 5.437 4.740 0.003 0.000 0.278 166 N C -1.663 173.911 175.510 0.106 0.000 1.291 166 N CA -0.619 52.491 53.050 0.099 0.000 0.780 166 N CB 2.978 41.505 38.487 0.067 0.000 1.520 166 N HN 0.201 nan 8.380 nan 0.000 0.486 167 V N 1.137 121.107 119.914 0.094 0.000 2.540 167 V HA 0.429 4.551 4.120 0.003 0.000 0.302 167 V C -0.272 175.873 176.094 0.085 0.000 1.035 167 V CA -0.764 61.591 62.300 0.090 0.000 0.873 167 V CB 2.027 33.897 31.823 0.079 0.000 0.992 167 V HN 0.335 nan 8.190 nan 0.000 0.428 168 V N 3.684 123.650 119.914 0.087 0.000 2.398 168 V HA 0.729 4.850 4.120 0.003 0.000 0.286 168 V C 0.414 176.555 176.094 0.078 0.000 1.026 168 V CA -0.402 61.950 62.300 0.086 0.000 0.868 168 V CB 1.660 33.540 31.823 0.095 0.000 0.982 168 V HN 0.988 nan 8.190 nan 0.000 0.443 169 A N 7.921 130.786 122.820 0.075 0.000 2.394 169 A HA 0.764 5.086 4.320 0.003 0.000 0.333 169 A C -2.492 175.138 177.584 0.077 0.000 1.397 169 A CA -1.608 50.478 52.037 0.082 0.000 0.884 169 A CB 0.389 19.438 19.000 0.081 0.000 1.147 169 A HN 0.592 nan 8.150 nan 0.000 0.505 170 P HA 0.264 nan 4.420 nan 0.000 0.272 170 P C 0.754 178.061 177.300 0.011 0.000 1.230 170 P CA 0.293 63.426 63.100 0.055 0.000 0.788 170 P CB 1.208 32.947 31.700 0.066 0.000 0.949 171 G N 0.851 109.636 108.800 -0.025 0.000 3.137 171 G HA2 0.325 4.286 3.960 0.003 0.000 0.163 171 G HA3 0.325 4.286 3.960 0.003 0.000 0.163 171 G C -0.689 174.093 174.900 -0.196 0.000 1.602 171 G CA -0.616 44.388 45.100 -0.161 0.000 1.067 171 G HN 0.368 nan 8.290 nan 0.000 0.568 172 F N 0.202 120.159 119.950 0.012 0.000 2.467 172 F HA 0.474 5.003 4.527 0.003 0.000 0.362 172 F C 0.234 176.163 175.800 0.214 0.000 1.090 172 F CA -0.180 57.867 58.000 0.079 0.000 1.202 172 F CB 1.601 40.545 39.000 -0.094 0.000 1.113 172 F HN -0.095 nan 8.300 nan 0.000 0.541 173 V N 2.586 122.766 119.914 0.444 0.000 2.656 173 V HA 0.184 4.306 4.120 0.003 0.000 0.307 173 V C -0.643 175.557 176.094 0.178 0.000 1.051 173 V CA -1.017 61.459 62.300 0.293 0.000 0.893 173 V CB 1.978 33.891 31.823 0.151 0.000 0.999 173 V HN 0.506 nan 8.190 nan 0.000 0.426 174 D N 3.628 124.045 120.400 0.028 0.000 2.344 174 D HA 0.398 5.040 4.640 0.003 0.000 0.253 174 D C 0.284 176.516 176.300 -0.113 0.000 1.255 174 D CA 0.346 54.203 54.000 -0.238 0.000 0.894 174 D CB 0.892 41.562 40.800 -0.216 0.000 1.067 174 D HN 0.845 nan 8.370 nan 0.000 0.492 186 R N 0.469 120.990 120.500 0.036 0.000 2.083 186 R HA -0.010 4.332 4.340 0.003 0.000 0.237 186 R C 1.987 178.286 176.300 -0.002 0.000 1.137 186 R CA 1.675 57.846 56.100 0.118 0.000 0.951 186 R CB -0.387 30.025 30.300 0.187 0.000 0.851 186 R HN 0.339 nan 8.270 nan 0.000 0.434 187 A N 1.201 124.009 122.820 -0.020 0.000 2.019 187 A HA -0.195 4.127 4.320 0.003 0.000 0.219 187 A C 1.911 179.435 177.584 -0.099 0.000 1.164 187 A CA 1.436 53.438 52.037 -0.060 0.000 0.644 187 A CB -0.691 18.288 19.000 -0.034 0.000 0.805 187 A HN 0.427 nan 8.150 nan 0.000 0.449 188 N N 0.101 118.744 118.700 -0.095 0.000 2.250 188 N HA -0.102 4.640 4.740 0.003 0.000 0.181 188 N C 1.569 176.970 175.510 -0.182 0.000 1.017 188 N CA 1.400 54.385 53.050 -0.109 0.000 0.866 188 N CB -0.080 38.362 38.487 -0.075 0.000 0.985 188 N HN 0.381 nan 8.380 nan 0.000 0.429 189 I N 1.781 122.195 120.570 -0.261 0.000 2.315 189 I HA -0.138 4.034 4.170 0.003 0.000 0.248 189 I C 2.198 177.901 176.117 -0.690 0.000 1.117 189 I CA 0.936 61.936 61.300 -0.500 0.000 1.404 189 I CB -1.324 36.332 38.000 -0.574 0.000 1.071 189 I HN 0.066 nan 8.210 nan 0.000 0.419 190 V N -0.985 118.600 119.914 -0.549 0.000 3.633 190 V HA 0.142 4.264 4.120 0.003 0.000 0.283 190 V C 2.138 178.093 176.094 -0.231 0.000 1.305 190 V CA 0.710 62.732 62.300 -0.464 0.000 1.153 190 V CB -0.725 30.814 31.823 -0.474 0.000 0.950 190 V HN 0.410 nan 8.190 nan 0.000 0.432 191 S N 1.406 116.994 115.700 -0.187 0.000 2.489 191 S HA -0.176 4.295 4.470 0.003 0.000 0.228 191 S C 1.772 176.328 174.600 -0.073 0.000 0.995 191 S CA 0.967 59.103 58.200 -0.106 0.000 0.934 191 S CB -0.466 62.683 63.200 -0.086 0.000 0.771 191 S HN 0.881 nan 8.310 nan 0.000 0.522 192 Q N 0.585 120.341 119.800 -0.073 0.000 2.403 192 Q HA 0.264 4.606 4.340 0.003 0.000 0.203 192 Q C -0.292 175.721 176.000 0.021 0.000 0.932 192 Q CA 0.061 55.859 55.803 -0.008 0.000 0.945 192 Q CB -0.092 28.667 28.738 0.034 0.000 1.045 192 Q HN 0.409 nan 8.270 nan 0.000 0.511 193 V N 3.240 123.150 119.914 -0.006 0.000 2.364 193 V HA 0.142 4.263 4.120 0.003 0.000 0.272 193 V C -1.657 174.434 176.094 -0.005 0.000 1.036 193 V CA -1.488 60.822 62.300 0.018 0.000 0.880 193 V CB 1.374 33.202 31.823 0.009 0.000 0.991 193 V HN 0.039 nan 8.190 nan 0.000 0.460 194 P HA -0.127 nan 4.420 nan 0.000 0.216 194 P C 1.558 178.855 177.300 -0.005 0.000 1.153 194 P CA 1.254 64.353 63.100 -0.001 0.000 0.858 194 P CB 0.203 31.905 31.700 0.004 0.000 0.789 195 L N -2.457 118.766 121.223 -0.001 0.000 2.551 195 L HA 0.088 4.430 4.340 0.003 0.000 0.228 195 L C 1.388 178.252 176.870 -0.010 0.000 1.153 195 L CA 0.757 55.596 54.840 -0.002 0.000 0.851 195 L CB -1.189 40.874 42.059 0.007 0.000 0.959 195 L HN 0.150 nan 8.230 nan 0.000 0.451 196 G N 1.495 110.279 108.800 -0.026 0.000 2.176 196 G HA2 -0.292 3.670 3.960 0.003 0.000 0.252 196 G HA3 -0.292 3.670 3.960 0.003 0.000 0.252 196 G C 0.211 175.081 174.900 -0.050 0.000 1.024 196 G CA 0.625 45.699 45.100 -0.044 0.000 0.755 196 G HN 0.597 nan 8.290 nan 0.000 0.507 197 R N -2.523 117.944 120.500 -0.055 0.000 2.733 197 R HA 0.640 4.982 4.340 0.003 0.000 0.272 197 R C -0.715 175.557 176.300 -0.047 0.000 1.029 197 R CA -1.314 54.768 56.100 -0.031 0.000 0.888 197 R CB 0.821 31.141 30.300 0.034 0.000 1.251 197 R HN 0.077 nan 8.270 nan 0.000 0.464 198 Y N 0.575 120.887 120.300 0.021 0.000 2.326 198 Y HA 0.426 4.978 4.550 0.004 0.000 0.333 198 Y C 0.942 176.876 175.900 0.057 0.000 1.240 198 Y CA 0.397 58.531 58.100 0.057 0.000 1.365 198 Y CB 1.206 39.689 38.460 0.038 0.000 1.289 198 Y HN 0.767 nan 8.280 nan 0.000 0.548 199 A N 3.864 126.839 122.820 0.258 0.000 2.425 199 A HA 0.379 4.701 4.320 0.003 0.000 0.249 199 A C -0.054 177.616 177.584 0.143 0.000 1.084 199 A CA -0.666 51.467 52.037 0.160 0.000 0.781 199 A CB 0.200 19.278 19.000 0.131 0.000 1.019 199 A HN 0.833 nan 8.150 nan 0.000 0.490 200 R N 2.416 122.970 120.500 0.091 0.000 2.441 200 R HA 0.239 4.581 4.340 0.003 0.000 0.284 200 R C -1.927 174.407 176.300 0.056 0.000 1.070 200 R CA -1.546 54.590 56.100 0.060 0.000 1.047 200 R CB 0.278 30.603 30.300 0.042 0.000 1.016 200 R HN 0.448 nan 8.270 nan 0.000 0.477 201 P HA -0.176 nan 4.420 nan 0.000 0.217 201 P C 0.323 177.647 177.300 0.040 0.000 1.148 201 P CA 1.237 64.363 63.100 0.044 0.000 0.828 201 P CB 0.295 32.014 31.700 0.033 0.000 0.783 202 E N -0.282 119.937 120.200 0.032 0.000 2.209 202 E HA -0.183 4.169 4.350 0.003 0.000 0.196 202 E C 1.812 178.425 176.600 0.023 0.000 0.993 202 E CA 1.028 57.443 56.400 0.025 0.000 0.819 202 E CB -0.693 29.018 29.700 0.019 0.000 0.745 202 E HN 0.461 nan 8.360 nan 0.000 0.477 203 E N -0.108 120.111 120.200 0.031 0.000 2.107 203 E HA -0.125 4.227 4.350 0.003 0.000 0.191 203 E C 1.717 178.339 176.600 0.037 0.000 0.982 203 E CA 0.548 56.967 56.400 0.030 0.000 0.809 203 E CB 0.028 29.750 29.700 0.037 0.000 0.756 203 E HN 0.214 nan 8.360 nan 0.000 0.459 204 I N 1.289 121.888 120.570 0.048 0.000 2.202 204 I HA -0.189 3.983 4.170 0.003 0.000 0.242 204 I C 2.551 178.703 176.117 0.059 0.000 1.091 204 I CA 1.085 62.420 61.300 0.058 0.000 1.368 204 I CB -1.593 36.446 38.000 0.066 0.000 1.058 204 I HN -0.006 nan 8.210 nan 0.000 0.410 205 A N 1.116 123.965 122.820 0.048 0.000 1.917 205 A HA -0.190 4.132 4.320 0.003 0.000 0.219 205 A C 2.573 180.154 177.584 -0.004 0.000 1.182 205 A CA 2.347 54.404 52.037 0.034 0.000 0.633 205 A CB -0.900 18.112 19.000 0.019 0.000 0.819 205 A HN 0.434 nan 8.150 nan 0.000 0.448 206 A N -1.247 121.572 122.820 -0.001 0.000 1.940 206 A HA -0.105 4.217 4.320 0.003 0.000 0.219 206 A C 2.302 179.912 177.584 0.043 0.000 1.176 206 A CA 2.342 54.375 52.037 -0.007 0.000 0.631 206 A CB -1.214 17.783 19.000 -0.004 0.000 0.814 206 A HN 0.444 nan 8.150 nan 0.000 0.446 207 T N -0.469 114.125 114.554 0.067 0.000 2.777 207 T HA -0.082 4.270 4.350 0.003 0.000 0.266 207 T C 1.885 176.691 174.700 0.178 0.000 1.040 207 T CA 1.449 63.627 62.100 0.131 0.000 1.141 207 T CB -0.343 68.585 68.868 0.099 0.000 0.868 207 T HN 0.171 nan 8.240 nan 0.000 0.444 208 V N 1.514 121.506 119.914 0.130 0.000 2.295 208 V HA -0.168 3.954 4.120 0.003 0.000 0.246 208 V C 2.585 178.776 176.094 0.161 0.000 1.049 208 V CA 1.773 64.174 62.300 0.169 0.000 1.024 208 V CB -0.597 31.350 31.823 0.206 0.000 0.648 208 V HN 0.357 nan 8.190 nan 0.000 0.447 209 R N -0.576 119.909 120.500 -0.025 0.000 2.081 209 R HA -0.211 4.131 4.340 0.003 0.000 0.235 209 R C 2.273 178.572 176.300 -0.002 0.000 1.131 209 R CA 2.038 58.004 56.100 -0.224 0.000 0.960 209 R CB -0.417 29.634 30.300 -0.416 0.000 0.856 209 R HN 0.495 nan 8.270 nan 0.000 0.436 210 F N 1.218 121.143 119.950 -0.041 0.000 2.102 210 F HA -0.158 4.371 4.527 0.003 0.000 0.298 210 F C 1.723 177.542 175.800 0.031 0.000 1.105 210 F CA 1.526 59.523 58.000 -0.005 0.000 1.239 210 F CB -0.372 38.628 39.000 -0.000 0.000 0.991 210 F HN -0.021 nan 8.300 nan 0.000 0.474 211 L N 0.253 121.425 121.223 -0.085 0.000 2.079 211 L HA -0.206 4.135 4.340 0.003 0.000 0.210 211 L C 2.659 179.443 176.870 -0.144 0.000 1.081 211 L CA 1.207 55.941 54.840 -0.176 0.000 0.752 211 L CB -1.161 40.920 42.059 0.037 0.000 0.896 211 L HN 0.298 nan 8.230 nan 0.000 0.433 212 A N -0.514 122.305 122.820 -0.001 0.000 2.206 212 A HA -0.009 4.313 4.320 0.003 0.000 0.211 212 A C 1.418 179.005 177.584 0.006 0.000 1.158 212 A CA 0.693 52.770 52.037 0.067 0.000 0.761 212 A CB -0.430 18.778 19.000 0.346 0.000 0.801 212 A HN 0.466 nan 8.150 nan 0.000 0.473 213 S N -0.664 114.977 115.700 -0.098 0.000 2.632 213 S HA 0.239 4.711 4.470 0.003 0.000 0.267 213 S C 0.242 174.767 174.600 -0.126 0.000 1.276 213 S CA -0.190 57.953 58.200 -0.094 0.000 0.998 213 S CB 0.796 63.930 63.200 -0.110 0.000 0.953 213 S HN 0.241 nan 8.310 nan 0.000 0.547 214 D N 0.482 120.840 120.400 -0.070 0.000 2.310 214 D HA -0.032 4.610 4.640 0.003 0.000 0.212 214 D C 0.861 177.118 176.300 -0.071 0.000 0.965 214 D CA 0.791 54.755 54.000 -0.059 0.000 0.879 214 D CB -0.304 40.480 40.800 -0.026 0.000 0.921 214 D HN 0.577 nan 8.370 nan 0.000 0.510 215 D N 0.059 120.404 120.400 -0.092 0.000 2.350 215 D HA -0.042 4.600 4.640 0.003 0.000 0.216 215 D C 1.160 177.365 176.300 -0.159 0.000 0.968 215 D CA 0.448 54.409 54.000 -0.065 0.000 0.894 215 D CB 0.139 40.965 40.800 0.043 0.000 0.909 215 D HN 0.136 nan 8.370 nan 0.000 0.520 216 A N -0.287 122.327 122.820 -0.343 0.000 2.574 216 A HA 0.207 4.529 4.320 0.003 0.000 0.283 216 A C 1.830 179.333 177.584 -0.134 0.000 1.270 216 A CA -0.223 51.592 52.037 -0.369 0.000 0.945 216 A CB 0.245 18.778 19.000 -0.778 0.000 1.127 216 A HN -0.093 nan 8.150 nan 0.000 0.522 217 S N -1.136 114.531 115.700 -0.055 0.000 2.440 217 S HA -0.149 4.323 4.470 0.003 0.000 0.238 217 S C 1.191 175.854 174.600 0.105 0.000 1.010 217 S CA 1.133 59.336 58.200 0.006 0.000 0.972 217 S CB -0.388 62.823 63.200 0.019 0.000 0.774 217 S HN 0.759 nan 8.310 nan 0.000 0.501 218 Y N 0.732 121.011 120.300 -0.034 0.000 2.524 218 Y HA 0.428 4.980 4.550 0.003 0.000 0.266 218 Y C -0.058 175.845 175.900 0.005 0.000 1.180 218 Y CA -0.399 57.696 58.100 -0.008 0.000 1.244 218 Y CB 0.321 38.785 38.460 0.007 0.000 1.125 218 Y HN 0.087 nan 8.280 nan 0.000 0.524 219 I N 0.825 121.409 120.570 0.023 0.000 2.312 219 I HA 0.255 4.427 4.170 0.003 0.000 0.290 219 I C 0.002 176.094 176.117 -0.042 0.000 1.008 219 I CA -0.098 61.199 61.300 -0.005 0.000 1.226 219 I CB 1.478 39.507 38.000 0.049 0.000 1.371 219 I HN -0.078 nan 8.210 nan 0.000 0.468 220 T N 3.396 117.915 114.554 -0.059 0.000 2.889 220 T HA 0.535 4.886 4.350 0.003 0.000 0.315 220 T C 0.411 175.111 174.700 0.000 0.000 1.291 220 T CA 0.290 62.380 62.100 -0.016 0.000 1.028 220 T CB 1.529 70.387 68.868 -0.016 0.000 1.235 220 T HN 0.931 nan 8.240 nan 0.000 0.491 221 G N 1.438 110.266 108.800 0.047 0.000 2.153 221 G HA2 0.030 3.992 3.960 0.003 0.000 0.252 221 G HA3 0.030 3.992 3.960 0.003 0.000 0.252 221 G C 0.288 175.207 174.900 0.031 0.000 0.994 221 G CA 0.372 45.491 45.100 0.032 0.000 0.698 221 G HN 1.267 nan 8.290 nan 0.000 0.521 222 A N -0.723 122.122 122.820 0.042 0.000 2.303 222 A HA 0.821 5.143 4.320 0.003 0.000 0.317 222 A C 0.099 177.719 177.584 0.059 0.000 1.149 222 A CA -0.097 51.968 52.037 0.047 0.000 0.822 222 A CB 1.718 20.751 19.000 0.054 0.000 1.131 222 A HN 1.190 nan 8.150 nan 0.000 0.493 223 V N 3.196 123.142 119.914 0.055 0.000 2.357 223 V HA 0.347 4.468 4.120 0.003 0.000 0.284 223 V C -0.329 175.802 176.094 0.062 0.000 1.018 223 V CA -0.154 62.181 62.300 0.058 0.000 0.841 223 V CB 0.970 32.822 31.823 0.048 0.000 0.991 223 V HN 0.682 nan 8.190 nan 0.000 0.437 224 I N 7.491 128.104 120.570 0.072 0.000 2.330 224 I HA 0.355 4.526 4.170 0.003 0.000 0.286 224 I C -2.324 173.831 176.117 0.064 0.000 1.025 224 I CA -1.844 59.499 61.300 0.072 0.000 1.197 224 I CB 2.250 40.306 38.000 0.094 0.000 1.358 224 I HN 0.398 nan 8.210 nan 0.000 0.467 225 P HA 0.141 nan 4.420 nan 0.000 0.282 225 P C -0.403 176.922 177.300 0.041 0.000 1.262 225 P CA -0.214 62.915 63.100 0.048 0.000 0.773 225 P CB 1.586 33.310 31.700 0.041 0.000 0.879 226 V N 3.938 123.878 119.914 0.044 0.000 2.225 226 V HA 0.173 4.295 4.120 0.003 0.000 0.264 226 V C 0.472 176.589 176.094 0.038 0.000 1.067 226 V CA -0.043 62.281 62.300 0.040 0.000 0.903 226 V CB 0.237 32.089 31.823 0.049 0.000 1.136 226 V HN 0.648 nan 8.190 nan 0.000 0.456 227 D N 1.211 121.629 120.400 0.029 0.000 2.538 227 D HA 0.171 4.813 4.640 0.003 0.000 0.241 227 D C 1.325 177.643 176.300 0.030 0.000 1.297 227 D CA 0.391 54.403 54.000 0.020 0.000 0.804 227 D CB 0.494 41.291 40.800 -0.005 0.000 1.122 227 D HN 0.574 nan 8.370 nan 0.000 0.519 228 G N 0.330 109.148 108.800 0.030 0.000 2.166 228 G HA2 -0.066 3.896 3.960 0.003 0.000 0.260 228 G HA3 -0.066 3.896 3.960 0.003 0.000 0.260 228 G C 1.245 176.158 174.900 0.021 0.000 0.986 228 G CA 0.735 45.852 45.100 0.027 0.000 0.683 228 G HN 1.483 nan 8.290 nan 0.000 0.527 229 G N -1.695 107.116 108.800 0.018 0.000 2.157 229 G HA2 -0.086 3.875 3.960 0.003 0.000 0.239 229 G HA3 -0.086 3.875 3.960 0.003 0.000 0.239 229 G C 1.148 176.058 174.900 0.016 0.000 0.982 229 G CA 1.111 46.220 45.100 0.015 0.000 0.650 229 G HN 1.690 nan 8.290 nan 0.000 0.527 230 L N 1.146 122.380 121.223 0.018 0.000 1.989 230 L HA 0.314 4.656 4.340 0.003 0.000 0.211 230 L C 2.287 179.158 176.870 0.001 0.000 1.071 230 L CA 3.486 58.337 54.840 0.018 0.000 0.749 230 L CB -0.582 41.480 42.059 0.005 0.000 0.890 230 L HN 0.455 nan 8.230 nan 0.000 0.431 231 G N -0.944 107.852 108.800 -0.006 0.000 3.337 231 G HA2 0.064 4.026 3.960 0.003 0.000 0.246 231 G HA3 0.064 4.026 3.960 0.003 0.000 0.246 231 G C 1.297 176.207 174.900 0.018 0.000 1.131 231 G CA 0.350 45.452 45.100 0.003 0.000 0.773 231 G HN 0.543 nan 8.290 nan 0.000 0.544 232 M N -0.143 119.467 119.600 0.016 0.000 2.132 232 M HA 0.228 4.709 4.480 0.003 0.000 0.263 232 M C 1.144 177.455 176.300 0.018 0.000 1.065 232 M CA 1.516 56.827 55.300 0.018 0.000 1.122 232 M CB -0.172 32.437 32.600 0.016 0.000 1.365 232 M HN -0.021 nan 8.290 nan 0.000 0.411 233 G N 0.000 108.810 108.800 0.016 0.000 5.446 233 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 233 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 233 G CA 0.000 45.109 45.100 0.015 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925