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 3jr2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPXIQIALD QTNLTDAVAV ASNVASYVDV IEVGTILAFA EGXKAVSTLR DATA SEQUENCE HNHPNHILVC DXKTTDGGAI LSRXAFEAGA DWITVSAAAH IATIAACKKV DATA SEQUENCE ADELNGEIQI EIYGNWTXQD AKAWVDLGIT QAIYHRSRDA ELAGIGWTTD DATA SEQUENCE DLDKXRQLSA LGIELSITGG IVPEDIYLFE GIKTKTFIAG RALAGAEGQQ DATA SEQUENCE TAAALREQID RFW 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.027 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 K N 1.379 121.792 120.400 0.021 0.000 2.168 3 K HA 0.566 5.286 4.320 0.668 0.000 0.258 3 K C -2.372 174.121 176.600 -0.178 0.000 1.010 3 K CA -1.418 54.837 56.287 -0.053 0.000 0.929 3 K CB -0.345 32.183 32.500 0.046 0.000 0.998 3 K HN 0.295 nan 8.250 nan 0.000 0.479 7 Q N 5.944 125.791 119.800 0.079 0.000 2.340 7 Q HA 0.727 5.467 4.340 0.668 0.000 0.268 7 Q C -1.693 174.338 176.000 0.051 0.000 1.031 7 Q CA -0.590 55.247 55.803 0.057 0.000 0.804 7 Q CB 3.119 31.899 28.738 0.070 0.000 1.286 7 Q HN 0.716 nan 8.270 nan 0.000 0.448 8 I N 2.816 123.395 120.570 0.016 0.000 2.377 8 I HA 0.618 5.189 4.170 0.668 0.000 0.293 8 I C -0.941 175.177 176.117 0.002 0.000 0.987 8 I CA -0.621 60.684 61.300 0.009 0.000 1.185 8 I CB 1.325 39.309 38.000 -0.026 0.000 1.341 8 I HN 0.823 nan 8.210 nan 0.000 0.455 9 A N 8.558 131.391 122.820 0.022 0.000 2.260 9 A HA 0.503 5.224 4.320 0.668 0.000 0.312 9 A C -0.560 177.030 177.584 0.011 0.000 1.321 9 A CA -0.547 51.504 52.037 0.023 0.000 0.928 9 A CB 0.052 19.082 19.000 0.050 0.000 1.158 9 A HN 0.746 nan 8.150 nan 0.000 0.542 10 L N 2.933 124.152 121.223 -0.007 0.000 2.342 10 L HA 0.235 4.976 4.340 0.668 0.000 0.285 10 L C -0.089 176.782 176.870 0.001 0.000 1.095 10 L CA -0.191 54.643 54.840 -0.011 0.000 0.843 10 L CB 0.624 42.666 42.059 -0.029 0.000 1.201 10 L HN 0.630 nan 8.230 nan 0.000 0.445 11 D N 1.937 122.345 120.400 0.012 0.000 2.593 11 D HA 0.102 5.143 4.640 0.668 0.000 0.241 11 D C 0.302 176.614 176.300 0.020 0.000 1.257 11 D CA -0.188 53.824 54.000 0.020 0.000 0.828 11 D CB 0.557 41.376 40.800 0.031 0.000 1.049 11 D HN 0.489 nan 8.370 nan 0.000 0.490 12 Q N -0.262 119.546 119.800 0.013 0.000 2.421 12 Q HA 0.126 4.867 4.340 0.668 0.000 0.255 12 Q C 1.506 177.516 176.000 0.017 0.000 1.013 12 Q CA 0.302 56.113 55.803 0.014 0.000 0.895 12 Q CB 0.683 29.427 28.738 0.009 0.000 1.271 12 Q HN 0.045 nan 8.270 nan 0.000 0.460 13 T N -2.328 112.236 114.554 0.018 0.000 3.144 13 T HA 0.202 4.953 4.350 0.668 0.000 0.249 13 T C -0.213 174.498 174.700 0.018 0.000 1.089 13 T CA 0.058 62.170 62.100 0.022 0.000 0.989 13 T CB -0.647 68.233 68.868 0.020 0.000 0.992 13 T HN 0.687 nan 8.240 nan 0.000 0.540 14 N N -0.853 117.855 118.700 0.013 0.000 2.484 14 N HA 0.427 5.568 4.740 0.668 0.000 0.269 14 N C 0.083 175.597 175.510 0.007 0.000 1.237 14 N CA -1.069 51.988 53.050 0.010 0.000 0.838 14 N CB 1.063 39.556 38.487 0.008 0.000 1.593 14 N HN -0.086 nan 8.380 nan 0.000 0.485 15 L N 0.643 121.869 121.223 0.005 0.000 2.156 15 L HA 0.135 4.875 4.340 0.668 0.000 0.208 15 L C 1.628 178.500 176.870 0.004 0.000 1.095 15 L CA 1.977 56.819 54.840 0.003 0.000 0.770 15 L CB -0.953 41.105 42.059 -0.000 0.000 0.914 15 L HN 0.880 nan 8.230 nan 0.000 0.439 16 T N -0.339 114.217 114.554 0.004 0.000 2.720 16 T HA -0.166 4.585 4.350 0.668 0.000 0.268 16 T C 1.413 176.117 174.700 0.007 0.000 1.037 16 T CA 1.697 63.800 62.100 0.004 0.000 1.144 16 T CB -0.288 68.582 68.868 0.003 0.000 0.864 16 T HN 0.369 nan 8.240 nan 0.000 0.444 17 D N 1.147 121.551 120.400 0.006 0.000 2.144 17 D HA 0.054 5.095 4.640 0.668 0.000 0.200 17 D C 2.338 178.641 176.300 0.004 0.000 0.978 17 D CA 1.065 55.069 54.000 0.007 0.000 0.833 17 D CB -0.485 40.320 40.800 0.008 0.000 0.961 17 D HN 0.399 nan 8.370 nan 0.000 0.470 18 A N 0.633 123.455 122.820 0.003 0.000 1.902 18 A HA -0.130 4.591 4.320 0.668 0.000 0.217 18 A C 2.499 180.083 177.584 -0.000 0.000 1.181 18 A CA 1.109 53.144 52.037 -0.004 0.000 0.623 18 A CB -0.757 18.240 19.000 -0.005 0.000 0.818 18 A HN 0.140 nan 8.150 nan 0.000 0.443 19 V N -0.172 119.750 119.914 0.013 0.000 2.407 19 V HA -0.247 4.273 4.120 0.668 0.000 0.248 19 V C 3.039 179.154 176.094 0.034 0.000 1.055 19 V CA 1.904 64.224 62.300 0.033 0.000 1.049 19 V CB -1.122 30.716 31.823 0.026 0.000 0.662 19 V HN 0.626 nan 8.190 nan 0.000 0.455 20 A N -0.239 122.591 122.820 0.017 0.000 1.877 20 A HA -0.154 4.567 4.320 0.668 0.000 0.216 20 A C 2.384 179.969 177.584 0.003 0.000 1.186 20 A CA 2.085 54.130 52.037 0.014 0.000 0.620 20 A CB -0.673 18.334 19.000 0.012 0.000 0.822 20 A HN 0.333 nan 8.150 nan 0.000 0.443 21 V N -0.034 119.875 119.914 -0.009 0.000 2.261 21 V HA -0.260 4.261 4.120 0.668 0.000 0.246 21 V C 3.077 179.122 176.094 -0.082 0.000 1.047 21 V CA 2.031 64.312 62.300 -0.030 0.000 1.015 21 V CB -1.385 30.422 31.823 -0.027 0.000 0.642 21 V HN 0.616 nan 8.190 nan 0.000 0.446 22 A N -0.566 122.196 122.820 -0.097 0.000 1.908 22 A HA -0.267 4.454 4.320 0.668 0.000 0.218 22 A C 2.573 180.020 177.584 -0.228 0.000 1.181 22 A CA 2.409 54.307 52.037 -0.230 0.000 0.627 22 A CB -0.870 18.025 19.000 -0.176 0.000 0.818 22 A HN 0.494 nan 8.150 nan 0.000 0.445 23 S N -0.033 115.664 115.700 -0.005 0.000 2.368 23 S HA -0.186 4.685 4.470 0.668 0.000 0.225 23 S C 1.943 176.533 174.600 -0.017 0.000 1.030 23 S CA 1.626 59.866 58.200 0.067 0.000 0.999 23 S CB -0.567 62.675 63.200 0.070 0.000 0.844 23 S HN 0.647 nan 8.310 nan 0.000 0.459 24 N N 1.153 119.831 118.700 -0.037 0.000 2.188 24 N HA -0.074 5.067 4.740 0.668 0.000 0.184 24 N C 1.749 177.194 175.510 -0.108 0.000 1.018 24 N CA 1.688 54.723 53.050 -0.024 0.000 0.858 24 N CB -0.557 37.937 38.487 0.013 0.000 0.989 24 N HN 0.579 nan 8.380 nan 0.000 0.426 25 V N -2.194 117.552 119.914 -0.280 0.000 3.506 25 V HA 0.384 4.905 4.120 0.668 0.000 0.263 25 V C 2.070 177.700 176.094 -0.774 0.000 1.203 25 V CA 0.787 62.659 62.300 -0.714 0.000 1.133 25 V CB -0.477 31.032 31.823 -0.523 0.000 0.802 25 V HN 0.101 nan 8.190 nan 0.000 0.459 26 A N 2.316 124.867 122.820 -0.448 0.000 1.927 26 A HA -0.231 4.490 4.320 0.668 0.000 0.220 26 A C 2.529 180.072 177.584 -0.069 0.000 1.185 26 A CA 2.766 54.599 52.037 -0.341 0.000 0.639 26 A CB -1.135 17.702 19.000 -0.271 0.000 0.820 26 A HN 1.098 nan 8.150 nan 0.000 0.451 27 S N -1.285 114.363 115.700 -0.086 0.000 2.507 27 S HA -0.083 4.788 4.470 0.668 0.000 0.235 27 S C 1.134 175.795 174.600 0.102 0.000 0.988 27 S CA 1.071 59.300 58.200 0.048 0.000 0.944 27 S CB -0.580 62.680 63.200 0.100 0.000 0.762 27 S HN 1.063 nan 8.310 nan 0.000 0.526 28 Y N -1.339 118.992 120.300 0.052 0.000 2.717 28 Y HA 0.741 5.305 4.550 0.022 0.000 0.250 28 Y C -0.305 175.619 175.900 0.039 0.000 1.149 28 Y CA -1.220 56.901 58.100 0.035 0.000 1.211 28 Y CB -0.073 38.401 38.460 0.022 0.000 1.289 28 Y HN 0.062 nan 8.280 nan 0.000 0.552 29 V N 1.706 121.604 119.914 -0.027 0.000 2.715 29 V HA 0.265 4.786 4.120 0.668 0.000 0.310 29 V C -0.033 176.109 176.094 0.081 0.000 1.054 29 V CA -0.507 61.811 62.300 0.029 0.000 0.928 29 V CB 2.137 33.916 31.823 -0.072 0.000 1.007 29 V HN 0.206 nan 8.190 nan 0.000 0.437 30 D N 1.367 121.795 120.400 0.047 0.000 2.262 30 D HA 0.087 5.127 4.640 0.668 0.000 0.212 30 D C 0.178 176.484 176.300 0.010 0.000 0.964 30 D CA 1.111 55.100 54.000 -0.017 0.000 0.875 30 D CB 0.913 41.698 40.800 -0.025 0.000 0.996 30 D HN 0.310 nan 8.370 nan 0.000 0.497 31 V N 1.940 121.868 119.914 0.024 0.000 2.531 31 V HA 0.377 4.898 4.120 0.668 0.000 0.301 31 V C -0.119 175.956 176.094 -0.032 0.000 1.034 31 V CA -0.714 61.565 62.300 -0.036 0.000 0.865 31 V CB 2.526 34.318 31.823 -0.051 0.000 0.995 31 V HN -0.091 nan 8.190 nan 0.000 0.424 32 I N 3.852 124.375 120.570 -0.079 0.000 2.354 32 I HA 0.467 5.038 4.170 0.668 0.000 0.292 32 I C 0.027 176.095 176.117 -0.081 0.000 0.989 32 I CA -0.241 60.983 61.300 -0.127 0.000 1.188 32 I CB 1.659 39.510 38.000 -0.248 0.000 1.342 32 I HN 0.724 nan 8.210 nan 0.000 0.457 33 E N 6.451 126.621 120.200 -0.051 0.000 2.158 33 E HA 0.374 5.125 4.350 0.668 0.000 0.271 33 E C -1.412 175.170 176.600 -0.030 0.000 0.911 33 E CA -0.706 55.681 56.400 -0.022 0.000 0.767 33 E CB 1.972 31.681 29.700 0.014 0.000 1.120 33 E HN 0.342 nan 8.360 nan 0.000 0.405 34 V N 4.853 124.746 119.914 -0.035 0.000 2.387 34 V HA 0.246 4.767 4.120 0.668 0.000 0.260 34 V C 0.983 177.053 176.094 -0.041 0.000 1.054 34 V CA 0.065 62.341 62.300 -0.041 0.000 0.967 34 V CB 0.557 32.348 31.823 -0.053 0.000 1.036 34 V HN 0.766 nan 8.190 nan 0.000 0.481 35 G N 3.717 112.503 108.800 -0.025 0.000 2.636 35 G HA2 0.210 4.570 3.960 0.668 0.000 0.246 35 G HA3 0.210 4.570 3.960 0.668 0.000 0.246 35 G C 1.082 175.954 174.900 -0.046 0.000 1.216 35 G CA 0.184 45.274 45.100 -0.016 0.000 0.854 35 G HN 0.659 nan 8.290 nan 0.000 0.572 36 T N 1.203 115.730 114.554 -0.045 0.000 2.759 36 T HA -0.153 4.598 4.350 0.668 0.000 0.269 36 T C 2.421 177.116 174.700 -0.008 0.000 1.042 36 T CA 1.272 63.317 62.100 -0.092 0.000 1.140 36 T CB -0.181 68.666 68.868 -0.035 0.000 0.864 36 T HN 0.392 nan 8.240 nan 0.000 0.455 37 I N 0.474 121.075 120.570 0.051 0.000 2.226 37 I HA -0.133 4.438 4.170 0.668 0.000 0.245 37 I C 2.290 178.446 176.117 0.065 0.000 1.100 37 I CA 0.881 62.235 61.300 0.090 0.000 1.374 37 I CB -0.319 37.717 38.000 0.060 0.000 1.057 37 I HN 0.168 nan 8.210 nan 0.000 0.413 38 L N 0.990 122.223 121.223 0.017 0.000 2.072 38 L HA -0.042 4.698 4.340 0.668 0.000 0.205 38 L C 2.520 179.379 176.870 -0.018 0.000 1.079 38 L CA 1.971 56.813 54.840 0.003 0.000 0.752 38 L CB -0.864 41.188 42.059 -0.012 0.000 0.906 38 L HN 0.167 nan 8.230 nan 0.000 0.436 39 A N -0.781 121.992 122.820 -0.079 0.000 1.877 39 A HA -0.215 4.506 4.320 0.668 0.000 0.216 39 A C 2.078 179.569 177.584 -0.154 0.000 1.186 39 A CA 2.017 53.955 52.037 -0.165 0.000 0.620 39 A CB -1.071 17.756 19.000 -0.288 0.000 0.822 39 A HN 0.443 nan 8.150 nan 0.000 0.443 40 F N 0.026 119.960 119.950 -0.027 0.000 2.259 40 F HA 0.036 4.964 4.527 0.669 0.000 0.298 40 F C 2.710 178.497 175.800 -0.021 0.000 1.088 40 F CA 0.366 58.350 58.000 -0.026 0.000 1.358 40 F CB -0.654 38.328 39.000 -0.030 0.000 1.040 40 F HN 0.263 nan 8.300 nan 0.000 0.505 41 A N -0.467 122.445 122.820 0.152 0.000 1.873 41 A HA -0.113 4.608 4.320 0.668 0.000 0.215 41 A C 2.057 179.676 177.584 0.058 0.000 1.186 41 A CA 1.740 53.829 52.037 0.086 0.000 0.616 41 A CB -0.275 18.757 19.000 0.054 0.000 0.823 41 A HN 0.276 nan 8.150 nan 0.000 0.442 42 E N -1.732 118.491 120.200 0.038 0.000 2.485 42 E HA 0.319 5.070 4.350 0.668 0.000 0.213 42 E C 1.001 177.605 176.600 0.007 0.000 0.923 42 E CA 0.600 57.011 56.400 0.017 0.000 1.054 42 E CB 0.450 30.152 29.700 0.004 0.000 1.077 42 E HN 0.695 nan 8.360 nan 0.000 0.509 46 A N 1.404 124.212 122.820 -0.020 0.000 1.883 46 A HA -0.076 4.644 4.320 0.668 0.000 0.217 46 A C 1.945 179.520 177.584 -0.016 0.000 1.186 46 A CA 2.042 54.068 52.037 -0.018 0.000 0.624 46 A CB -0.636 18.349 19.000 -0.025 0.000 0.822 46 A HN 0.112 nan 8.150 nan 0.000 0.444 47 V N 0.969 120.868 119.914 -0.026 0.000 2.261 47 V HA -0.260 4.261 4.120 0.668 0.000 0.246 47 V C 3.028 179.121 176.094 -0.002 0.000 1.047 47 V CA 2.489 64.776 62.300 -0.022 0.000 1.015 47 V CB -1.090 30.710 31.823 -0.038 0.000 0.642 47 V HN 0.813 nan 8.190 nan 0.000 0.446 48 S N -0.521 115.178 115.700 -0.002 0.000 2.382 48 S HA -0.225 4.646 4.470 0.668 0.000 0.228 48 S C 1.924 176.540 174.600 0.026 0.000 1.027 48 S CA 1.923 60.130 58.200 0.011 0.000 0.991 48 S CB -0.872 62.328 63.200 -0.001 0.000 0.823 48 S HN 0.580 nan 8.310 nan 0.000 0.469 49 T N 2.944 117.505 114.554 0.012 0.000 2.708 49 T HA 0.125 4.876 4.350 0.668 0.000 0.266 49 T C 1.733 176.463 174.700 0.050 0.000 1.037 49 T CA 1.450 63.562 62.100 0.020 0.000 1.146 49 T CB -0.508 68.361 68.868 0.001 0.000 0.865 49 T HN 0.299 nan 8.240 nan 0.000 0.435 50 L N 0.500 121.750 121.223 0.045 0.000 2.156 50 L HA 0.000 4.741 4.340 0.668 0.000 0.208 50 L C 2.774 179.687 176.870 0.071 0.000 1.095 50 L CA 0.867 55.755 54.840 0.080 0.000 0.770 50 L CB -0.359 41.736 42.059 0.060 0.000 0.914 50 L HN 0.120 nan 8.230 nan 0.000 0.439 51 R N -0.073 120.456 120.500 0.048 0.000 2.083 51 R HA -0.255 4.485 4.340 0.668 0.000 0.237 51 R C 2.343 178.661 176.300 0.030 0.000 1.137 51 R CA 2.017 58.141 56.100 0.039 0.000 0.951 51 R CB -0.568 29.753 30.300 0.036 0.000 0.851 51 R HN 0.407 nan 8.270 nan 0.000 0.434 52 H N -0.085 118.958 119.070 -0.045 0.000 2.357 52 H HA 0.034 4.992 4.556 0.670 0.000 0.301 52 H C 1.376 176.628 175.328 -0.126 0.000 1.082 52 H CA 2.134 58.142 56.048 -0.066 0.000 1.342 52 H CB -0.110 29.616 29.762 -0.059 0.000 1.389 52 H HN 0.296 nan 8.280 nan 0.000 0.511 53 N N -0.057 118.550 118.700 -0.154 0.000 2.244 53 N HA -0.101 5.040 4.740 0.668 0.000 0.183 53 N C -0.089 174.958 175.510 -0.772 0.000 1.016 53 N CA 1.080 53.853 53.050 -0.462 0.000 0.866 53 N CB 0.101 38.285 38.487 -0.506 0.000 0.980 53 N HN 0.531 nan 8.380 nan 0.000 0.430 54 H N -0.813 118.205 119.070 -0.088 0.000 2.380 54 H HA 0.224 5.184 4.556 0.673 0.000 0.231 54 H C -1.703 173.631 175.328 0.010 0.000 1.415 54 H CA -1.293 54.725 56.048 -0.050 0.000 1.433 54 H CB 1.410 31.057 29.762 -0.193 0.000 1.544 54 H HN 0.169 nan 8.280 nan 0.000 0.503 55 P HA -0.060 nan 4.420 nan 0.000 0.223 55 P C 0.775 178.086 177.300 0.019 0.000 1.151 55 P CA 0.738 63.835 63.100 -0.005 0.000 0.787 55 P CB 0.665 32.326 31.700 -0.066 0.000 0.788 56 N N -1.223 117.510 118.700 0.054 0.000 2.270 56 N HA 0.028 5.169 4.740 0.668 0.000 0.198 56 N C 0.098 175.547 175.510 -0.101 0.000 1.117 56 N CA 0.161 53.194 53.050 -0.028 0.000 0.845 56 N CB -0.220 38.232 38.487 -0.058 0.000 0.980 56 N HN 0.345 nan 8.380 nan 0.000 0.486 57 H N -0.110 118.924 119.070 -0.060 0.000 2.496 57 H HA 0.398 5.338 4.556 0.640 0.000 0.342 57 H C 0.491 175.721 175.328 -0.164 0.000 1.170 57 H CA -0.414 55.571 56.048 -0.106 0.000 1.274 57 H CB 1.503 31.204 29.762 -0.103 0.000 1.538 57 H HN -0.101 nan 8.280 nan 0.000 0.542 58 I N 2.439 122.923 120.570 -0.142 0.000 2.496 58 I HA 0.009 4.580 4.170 0.668 0.000 0.285 58 I C -0.539 175.412 176.117 -0.276 0.000 1.080 58 I CA -0.088 61.001 61.300 -0.352 0.000 1.404 58 I CB 0.433 38.035 38.000 -0.663 0.000 1.403 58 I HN 0.146 nan 8.210 nan 0.000 0.539 59 L N 8.161 129.223 121.223 -0.268 0.000 2.362 59 L HA 0.585 5.326 4.340 0.668 0.000 0.275 59 L C -0.725 176.070 176.870 -0.125 0.000 0.998 59 L CA -0.392 54.361 54.840 -0.146 0.000 0.820 59 L CB 1.773 43.789 42.059 -0.071 0.000 1.270 59 L HN 0.267 nan 8.230 nan 0.000 0.415 60 V N 3.943 123.824 119.914 -0.055 0.000 2.555 60 V HA 0.422 4.943 4.120 0.668 0.000 0.302 60 V C -0.573 175.519 176.094 -0.003 0.000 1.038 60 V CA -0.668 61.656 62.300 0.039 0.000 0.887 60 V CB 1.671 33.565 31.823 0.118 0.000 0.991 60 V HN 0.914 nan 8.190 nan 0.000 0.434 61 C N 4.612 123.899 119.300 -0.023 0.000 2.271 61 C HA 0.601 5.461 4.460 0.668 0.000 0.323 61 C C -0.074 174.864 174.990 -0.086 0.000 1.245 61 C CA -0.467 58.503 59.018 -0.079 0.000 1.548 61 C CB -0.244 27.418 27.740 -0.130 0.000 2.214 61 C HN 1.008 nan 8.230 nan 0.000 0.477 65 T N 1.081 115.585 114.554 -0.083 0.000 2.800 65 T HA -0.060 4.691 4.350 0.668 0.000 0.283 65 T C 1.124 175.802 174.700 -0.037 0.000 0.999 65 T CA 0.932 62.995 62.100 -0.061 0.000 1.176 65 T CB 0.616 69.442 68.868 -0.070 0.000 0.973 65 T HN 0.184 nan 8.240 nan 0.000 0.519 66 T N 1.933 116.479 114.554 -0.013 0.000 2.969 66 T HA 0.182 4.933 4.350 0.668 0.000 0.250 66 T C 0.359 175.074 174.700 0.026 0.000 1.021 66 T CA -0.050 62.054 62.100 0.007 0.000 1.003 66 T CB 0.331 69.203 68.868 0.006 0.000 1.040 66 T HN 0.627 nan 8.240 nan 0.000 0.492 67 D N -1.378 119.034 120.400 0.020 0.000 2.692 67 D HA 0.433 5.474 4.640 0.668 0.000 0.290 67 D C 0.064 176.373 176.300 0.015 0.000 1.281 67 D CA 0.482 54.496 54.000 0.025 0.000 0.804 67 D CB 1.072 41.886 40.800 0.024 0.000 1.331 67 D HN 0.171 nan 8.370 nan 0.000 0.432 68 G N 0.002 108.810 108.800 0.014 0.000 2.356 68 G HA2 -0.194 4.167 3.960 0.668 0.000 0.296 68 G HA3 -0.194 4.167 3.960 0.668 0.000 0.296 68 G C 0.970 175.874 174.900 0.007 0.000 1.022 68 G CA 1.156 46.262 45.100 0.010 0.000 0.961 68 G HN 0.661 nan 8.290 nan 0.000 0.510 69 G N 0.055 108.863 108.800 0.013 0.000 2.394 69 G HA2 0.211 4.572 3.960 0.668 0.000 0.215 69 G HA3 0.211 4.572 3.960 0.668 0.000 0.215 69 G C 1.988 176.898 174.900 0.017 0.000 1.165 69 G CA 2.000 47.105 45.100 0.008 0.000 0.784 69 G HN 1.523 nan 8.290 nan 0.000 0.535 70 A N 0.723 123.560 122.820 0.028 0.000 1.908 70 A HA -0.004 4.716 4.320 0.668 0.000 0.218 70 A C 2.389 179.993 177.584 0.033 0.000 1.181 70 A CA 1.415 53.476 52.037 0.039 0.000 0.627 70 A CB -0.338 18.683 19.000 0.035 0.000 0.818 70 A HN 0.392 nan 8.150 nan 0.000 0.445 71 I N -0.841 119.740 120.570 0.018 0.000 2.277 71 I HA -0.163 4.408 4.170 0.668 0.000 0.243 71 I C 2.363 178.478 176.117 -0.005 0.000 1.094 71 I CA 0.783 62.089 61.300 0.011 0.000 1.393 71 I CB -0.230 37.775 38.000 0.008 0.000 1.078 71 I HN 0.263 nan 8.210 nan 0.000 0.417 72 L N 0.342 121.552 121.223 -0.021 0.000 2.056 72 L HA -0.182 4.559 4.340 0.668 0.000 0.207 72 L C 2.863 179.674 176.870 -0.098 0.000 1.078 72 L CA 1.643 56.448 54.840 -0.058 0.000 0.749 72 L CB -0.606 41.413 42.059 -0.067 0.000 0.901 72 L HN 0.366 nan 8.230 nan 0.000 0.433 73 S N -0.267 115.386 115.700 -0.079 0.000 2.356 73 S HA -0.223 4.648 4.470 0.668 0.000 0.223 73 S C 1.441 176.019 174.600 -0.036 0.000 1.032 73 S CA 0.335 58.455 58.200 -0.134 0.000 1.005 73 S CB -0.345 62.873 63.200 0.029 0.000 0.867 73 S HN 0.346 nan 8.310 nan 0.000 0.449 77 F N 1.910 121.860 119.950 0.000 0.000 2.134 77 F HA -0.022 4.904 4.527 0.666 0.000 0.299 77 F C 2.258 178.059 175.800 0.001 0.000 1.097 77 F CA 1.944 59.947 58.000 0.006 0.000 1.264 77 F CB -0.441 38.566 39.000 0.013 0.000 1.001 77 F HN 0.382 nan 8.300 nan 0.000 0.479 78 E N -0.213 120.090 120.200 0.171 0.000 2.106 78 E HA -0.146 4.605 4.350 0.668 0.000 0.192 78 E C 2.351 178.988 176.600 0.062 0.000 0.984 78 E CA 0.902 57.361 56.400 0.098 0.000 0.806 78 E CB -0.313 29.427 29.700 0.066 0.000 0.750 78 E HN 0.326 nan 8.360 nan 0.000 0.458 79 A N 0.082 122.926 122.820 0.041 0.000 2.070 79 A HA 0.004 4.725 4.320 0.668 0.000 0.220 79 A C 1.848 179.449 177.584 0.028 0.000 1.159 79 A CA 1.512 53.560 52.037 0.019 0.000 0.656 79 A CB -0.215 18.780 19.000 -0.010 0.000 0.800 79 A HN 0.410 nan 8.150 nan 0.000 0.453 80 G N -3.081 105.751 108.800 0.053 0.000 2.273 80 G HA2 0.257 4.618 3.960 0.668 0.000 0.162 80 G HA3 0.257 4.618 3.960 0.668 0.000 0.162 80 G C 0.354 175.293 174.900 0.064 0.000 1.006 80 G CA 0.041 45.174 45.100 0.055 0.000 0.704 80 G HN 1.424 nan 8.290 nan 0.000 0.487 81 A N 0.615 123.478 122.820 0.071 0.000 2.540 81 A HA 0.484 5.205 4.320 0.668 0.000 0.239 81 A C 1.208 178.915 177.584 0.205 0.000 1.061 81 A CA 1.086 53.167 52.037 0.073 0.000 0.758 81 A CB 0.283 19.271 19.000 -0.020 0.000 0.991 81 A HN 0.208 nan 8.150 nan 0.000 0.502 82 D N 0.740 121.195 120.400 0.091 0.000 2.162 82 D HA -0.000 5.040 4.640 0.668 0.000 0.205 82 D C -0.238 176.315 176.300 0.420 0.000 0.964 82 D CA 1.194 55.250 54.000 0.093 0.000 0.847 82 D CB 0.127 40.759 40.800 -0.280 0.000 0.988 82 D HN 0.650 nan 8.370 nan 0.000 0.480 83 W N 1.027 122.424 121.300 0.161 0.000 2.819 83 W HA 0.517 5.580 4.660 0.671 0.000 0.337 83 W C 0.050 176.570 176.519 0.001 0.000 1.077 83 W CA -1.381 56.041 57.345 0.128 0.000 1.226 83 W CB 0.714 30.198 29.460 0.040 0.000 1.419 83 W HN -0.238 nan 8.180 nan 0.000 0.502 84 I N -0.248 120.416 120.570 0.155 0.000 2.934 84 I HA 0.829 5.400 4.170 0.668 0.000 0.306 84 I C -0.018 176.070 176.117 -0.048 0.000 1.110 84 I CA -0.953 60.308 61.300 -0.066 0.000 1.019 84 I CB 2.375 40.168 38.000 -0.346 0.000 1.227 84 I HN 0.279 nan 8.210 nan 0.000 0.434 85 T N 1.442 115.949 114.554 -0.079 0.000 2.895 85 T HA 0.768 5.519 4.350 0.668 0.000 0.283 85 T C -0.558 174.077 174.700 -0.108 0.000 1.014 85 T CA -0.647 61.401 62.100 -0.085 0.000 1.037 85 T CB 1.729 70.566 68.868 -0.052 0.000 1.006 85 T HN 0.516 nan 8.240 nan 0.000 0.468 86 V N 2.390 122.226 119.914 -0.130 0.000 2.577 86 V HA 0.532 5.053 4.120 0.668 0.000 0.303 86 V C 0.456 176.456 176.094 -0.157 0.000 1.042 86 V CA -0.999 61.219 62.300 -0.135 0.000 0.872 86 V CB 1.856 33.591 31.823 -0.147 0.000 0.998 86 V HN 1.158 nan 8.190 nan 0.000 0.423 87 S N 3.339 118.977 115.700 -0.104 0.000 2.560 87 S HA 0.322 5.192 4.470 0.668 0.000 0.284 87 S C 1.524 176.062 174.600 -0.105 0.000 1.327 87 S CA 0.226 58.382 58.200 -0.074 0.000 1.055 87 S CB 1.285 64.460 63.200 -0.041 0.000 0.868 87 S HN 1.132 nan 8.310 nan 0.000 0.506 88 A N 4.399 127.161 122.820 -0.097 0.000 2.076 88 A HA 0.054 4.775 4.320 0.668 0.000 0.220 88 A C 2.128 179.809 177.584 0.162 0.000 1.160 88 A CA 1.758 53.782 52.037 -0.022 0.000 0.653 88 A CB -0.973 18.093 19.000 0.109 0.000 0.801 88 A HN 1.200 nan 8.150 nan 0.000 0.455 89 A N -0.726 122.166 122.820 0.119 0.000 2.208 89 A HA 0.576 5.297 4.320 0.668 0.000 0.209 89 A C 1.318 178.964 177.584 0.103 0.000 1.161 89 A CA 0.636 52.750 52.037 0.128 0.000 0.782 89 A CB -0.772 18.289 19.000 0.103 0.000 0.816 89 A HN 0.997 nan 8.150 nan 0.000 0.477 90 A N 0.414 123.279 122.820 0.074 0.000 2.531 90 A HA 0.263 4.983 4.320 0.668 0.000 0.236 90 A C 0.475 178.140 177.584 0.135 0.000 1.062 90 A CA -0.210 51.878 52.037 0.086 0.000 0.760 90 A CB -0.342 18.683 19.000 0.041 0.000 0.995 90 A HN 0.553 nan 8.150 nan 0.000 0.501 91 H N 1.624 120.734 119.070 0.068 0.000 2.972 91 H HA -0.035 4.921 4.556 0.668 0.000 0.343 91 H C 1.173 176.557 175.328 0.093 0.000 1.054 91 H CA 0.739 56.834 56.048 0.079 0.000 1.412 91 H CB 0.519 30.315 29.762 0.057 0.000 1.385 91 H HN 0.651 nan 8.280 nan 0.000 0.600 92 I N 4.733 125.159 120.570 -0.239 0.000 2.315 92 I HA -0.264 4.307 4.170 0.668 0.000 0.251 92 I C 2.296 178.508 176.117 0.158 0.000 1.125 92 I CA 1.879 63.178 61.300 -0.002 0.000 1.392 92 I CB -0.564 37.403 38.000 -0.056 0.000 1.065 92 I HN 0.725 nan 8.210 nan 0.000 0.424 93 A N -1.264 121.794 122.820 0.398 0.000 1.969 93 A HA -0.166 4.554 4.320 0.668 0.000 0.218 93 A C 2.338 180.026 177.584 0.174 0.000 1.169 93 A CA 2.167 54.369 52.037 0.275 0.000 0.635 93 A CB -1.155 17.988 19.000 0.239 0.000 0.810 93 A HN 0.442 nan 8.150 nan 0.000 0.445 94 T N 0.400 115.067 114.554 0.188 0.000 2.737 94 T HA -0.063 4.688 4.350 0.668 0.000 0.265 94 T C 1.793 176.541 174.700 0.080 0.000 1.038 94 T CA 1.441 63.605 62.100 0.107 0.000 1.144 94 T CB -0.397 68.531 68.868 0.100 0.000 0.866 94 T HN 0.439 nan 8.240 nan 0.000 0.434 95 I N 1.485 122.106 120.570 0.085 0.000 2.163 95 I HA -0.224 4.347 4.170 0.668 0.000 0.243 95 I C 2.944 179.099 176.117 0.065 0.000 1.085 95 I CA 1.279 62.610 61.300 0.051 0.000 1.347 95 I CB -0.570 37.463 38.000 0.055 0.000 1.044 95 I HN 0.193 nan 8.210 nan 0.000 0.408 96 A N 0.817 123.690 122.820 0.087 0.000 1.902 96 A HA -0.165 4.555 4.320 0.668 0.000 0.217 96 A C 2.559 180.183 177.584 0.067 0.000 1.181 96 A CA 1.925 54.010 52.037 0.079 0.000 0.623 96 A CB -0.800 18.251 19.000 0.084 0.000 0.818 96 A HN 0.453 nan 8.150 nan 0.000 0.443 97 A N -0.948 121.913 122.820 0.068 0.000 1.902 97 A HA -0.162 4.559 4.320 0.668 0.000 0.217 97 A C 2.307 179.931 177.584 0.066 0.000 1.181 97 A CA 1.668 53.741 52.037 0.060 0.000 0.623 97 A CB -1.275 17.758 19.000 0.054 0.000 0.818 97 A HN 0.613 nan 8.150 nan 0.000 0.443 98 C N -0.728 118.611 119.300 0.065 0.000 2.429 98 C HA -0.062 4.799 4.460 0.668 0.000 0.277 98 C C 2.691 177.752 174.990 0.118 0.000 1.262 98 C CA 1.504 60.573 59.018 0.085 0.000 1.733 98 C CB -0.853 26.916 27.740 0.047 0.000 2.010 98 C HN 0.697 nan 8.230 nan 0.000 0.483 99 K N 1.850 122.298 120.400 0.081 0.000 2.057 99 K HA -0.160 4.561 4.320 0.668 0.000 0.207 99 K C 2.033 178.666 176.600 0.054 0.000 1.049 99 K CA 1.610 57.938 56.287 0.068 0.000 0.931 99 K CB -0.438 32.093 32.500 0.052 0.000 0.714 99 K HN 0.490 nan 8.250 nan 0.000 0.440 100 K N -0.262 120.170 120.400 0.054 0.000 2.057 100 K HA -0.089 4.631 4.320 0.668 0.000 0.207 100 K C 1.742 178.363 176.600 0.035 0.000 1.049 100 K CA 1.458 57.768 56.287 0.038 0.000 0.931 100 K CB 0.004 32.528 32.500 0.040 0.000 0.714 100 K HN 0.028 nan 8.250 nan 0.000 0.440 101 V N 1.178 121.134 119.914 0.070 0.000 2.358 101 V HA -0.201 4.320 4.120 0.668 0.000 0.246 101 V C 2.428 178.532 176.094 0.016 0.000 1.047 101 V CA 1.844 64.197 62.300 0.088 0.000 1.035 101 V CB -0.634 31.291 31.823 0.170 0.000 0.658 101 V HN 0.485 nan 8.190 nan 0.000 0.452 102 A N 0.114 122.960 122.820 0.042 0.000 1.883 102 A HA -0.284 4.437 4.320 0.668 0.000 0.217 102 A C 1.999 179.440 177.584 -0.239 0.000 1.186 102 A CA 2.224 54.120 52.037 -0.235 0.000 0.624 102 A CB -0.693 18.317 19.000 0.018 0.000 0.822 102 A HN 0.537 nan 8.150 nan 0.000 0.444 103 D N -0.770 119.573 120.400 -0.096 0.000 2.097 103 D HA -0.159 4.882 4.640 0.668 0.000 0.195 103 D C 1.895 178.147 176.300 -0.081 0.000 0.989 103 D CA 1.453 55.410 54.000 -0.072 0.000 0.827 103 D CB -0.450 40.333 40.800 -0.028 0.000 0.966 103 D HN 0.717 nan 8.370 nan 0.000 0.456 104 E N 0.084 120.244 120.200 -0.066 0.000 2.097 104 E HA -0.150 4.601 4.350 0.668 0.000 0.196 104 E C 1.552 178.098 176.600 -0.089 0.000 1.000 104 E CA 0.788 57.155 56.400 -0.056 0.000 0.804 104 E CB 0.018 29.703 29.700 -0.025 0.000 0.740 104 E HN 0.253 nan 8.360 nan 0.000 0.454 105 L N 0.290 121.412 121.223 -0.168 0.000 2.667 105 L HA 0.143 4.884 4.340 0.668 0.000 0.232 105 L C 0.463 177.179 176.870 -0.255 0.000 1.138 105 L CA -0.195 54.524 54.840 -0.202 0.000 0.921 105 L CB -0.009 41.914 42.059 -0.226 0.000 1.180 105 L HN 0.159 nan 8.230 nan 0.000 0.487 106 N N 1.199 119.764 118.700 -0.226 0.000 2.727 106 N HA -0.155 4.986 4.740 0.668 0.000 0.249 106 N C 0.105 175.474 175.510 -0.236 0.000 1.048 106 N CA 0.829 53.773 53.050 -0.176 0.000 0.714 106 N CB -0.723 37.707 38.487 -0.095 0.000 0.959 106 N HN 0.496 nan 8.380 nan 0.000 0.544 107 G N -0.863 107.636 108.800 -0.501 0.000 2.753 107 G HA2 0.694 5.054 3.960 0.668 0.000 0.285 107 G HA3 0.694 5.054 3.960 0.668 0.000 0.285 107 G C -0.897 173.941 174.900 -0.103 0.000 1.344 107 G CA -0.507 44.336 45.100 -0.428 0.000 1.050 107 G HN 0.295 nan 8.290 nan 0.000 0.532 108 E N -1.041 119.307 120.200 0.246 0.000 2.340 108 E HA 0.348 5.098 4.350 0.668 0.000 0.273 108 E C -1.022 175.717 176.600 0.232 0.000 0.891 108 E CA -0.755 55.750 56.400 0.175 0.000 0.757 108 E CB 2.505 32.225 29.700 0.034 0.000 1.231 108 E HN 0.092 nan 8.360 nan 0.000 0.439 109 I N 2.067 122.683 120.570 0.076 0.000 2.428 109 I HA 0.232 4.802 4.170 0.668 0.000 0.296 109 I C -0.138 175.900 176.117 -0.131 0.000 0.985 109 I CA -0.388 60.920 61.300 0.014 0.000 1.260 109 I CB 1.287 39.288 38.000 0.002 0.000 1.389 109 I HN 0.459 nan 8.210 nan 0.000 0.484 110 Q N 5.091 124.795 119.800 -0.159 0.000 2.330 110 Q HA 0.518 5.259 4.340 0.668 0.000 0.269 110 Q C -0.961 174.892 176.000 -0.246 0.000 1.022 110 Q CA -0.824 54.841 55.803 -0.229 0.000 0.796 110 Q CB 3.027 31.633 28.738 -0.220 0.000 1.271 110 Q HN 0.359 nan 8.270 nan 0.000 0.450 111 I N 2.482 122.845 120.570 -0.345 0.000 2.396 111 I HA 0.101 4.671 4.170 0.668 0.000 0.289 111 I C 0.492 176.391 176.117 -0.363 0.000 1.056 111 I CA -0.089 60.908 61.300 -0.505 0.000 1.365 111 I CB 0.576 37.966 38.000 -1.015 0.000 1.407 111 I HN 0.532 nan 8.210 nan 0.000 0.509 112 E N 6.952 127.016 120.200 -0.226 0.000 2.180 112 E HA 0.279 5.029 4.350 0.668 0.000 0.283 112 E C -0.167 176.390 176.600 -0.072 0.000 1.061 112 E CA -0.333 56.046 56.400 -0.034 0.000 0.861 112 E CB 1.430 31.227 29.700 0.162 0.000 1.056 112 E HN 0.425 nan 8.360 nan 0.000 0.407 113 I N 4.919 125.341 120.570 -0.248 0.000 2.308 113 I HA 0.141 4.711 4.170 0.668 0.000 0.293 113 I C -0.443 175.378 176.117 -0.493 0.000 1.078 113 I CA 0.028 61.049 61.300 -0.464 0.000 1.292 113 I CB -0.058 37.459 38.000 -0.805 0.000 1.423 113 I HN 0.366 nan 8.210 nan 0.000 0.493 114 Y N 3.583 123.801 120.300 -0.136 0.000 2.615 114 Y HA 0.703 5.653 4.550 0.667 0.000 0.341 114 Y C 0.744 176.728 175.900 0.140 0.000 1.089 114 Y CA -0.231 57.858 58.100 -0.019 0.000 1.049 114 Y CB 1.996 40.420 38.460 -0.061 0.000 1.296 114 Y HN 0.715 nan 8.280 nan 0.000 0.470 115 G N 1.371 110.372 108.800 0.335 0.000 2.632 115 G HA2 -0.262 4.099 3.960 0.668 0.000 0.224 115 G HA3 -0.262 4.099 3.960 0.668 0.000 0.224 115 G C -0.776 174.300 174.900 0.292 0.000 1.341 115 G CA -0.554 44.704 45.100 0.264 0.000 0.880 115 G HN 0.628 nan 8.290 nan 0.000 0.566 116 N N 2.101 120.919 118.700 0.196 0.000 3.259 116 N HA 0.165 5.306 4.740 0.668 0.000 0.308 116 N C 0.711 176.290 175.510 0.115 0.000 1.334 116 N CA 0.334 53.443 53.050 0.098 0.000 1.202 116 N CB -0.417 38.100 38.487 0.050 0.000 1.485 116 N HN 0.611 nan 8.380 nan 0.000 0.549 117 W N 1.128 122.481 121.300 0.089 0.000 2.161 117 W HA 0.443 5.505 4.660 0.670 0.000 0.344 117 W C 0.187 176.736 176.519 0.049 0.000 1.262 117 W CA -0.509 56.904 57.345 0.113 0.000 1.270 117 W CB -0.188 29.401 29.460 0.214 0.000 1.126 117 W HN 0.045 nan 8.180 nan 0.000 0.598 121 D N 2.065 122.297 120.400 -0.280 0.000 2.117 121 D HA -0.087 4.953 4.640 0.668 0.000 0.197 121 D C 1.712 177.233 176.300 -1.297 0.000 0.987 121 D CA 1.648 55.343 54.000 -0.508 0.000 0.829 121 D CB -0.095 40.564 40.800 -0.235 0.000 0.961 121 D HN 0.358 nan 8.370 nan 0.000 0.460 122 A N 1.196 123.318 122.820 -1.163 0.000 1.902 122 A HA -0.198 4.523 4.320 0.668 0.000 0.217 122 A C 2.052 179.318 177.584 -0.530 0.000 1.181 122 A CA 1.345 52.663 52.037 -1.200 0.000 0.623 122 A CB -0.364 18.401 19.000 -0.392 0.000 0.818 122 A HN 0.130 nan 8.150 nan 0.000 0.443 123 K N -0.327 119.870 120.400 -0.338 0.000 2.097 123 K HA -0.081 4.640 4.320 0.668 0.000 0.206 123 K C 2.232 178.747 176.600 -0.142 0.000 1.049 123 K CA 1.102 57.289 56.287 -0.166 0.000 0.933 123 K CB -0.295 32.134 32.500 -0.117 0.000 0.717 123 K HN 0.458 nan 8.250 nan 0.000 0.442 124 A N 0.981 123.663 122.820 -0.230 0.000 1.969 124 A HA -0.131 4.589 4.320 0.668 0.000 0.218 124 A C 1.696 179.308 177.584 0.046 0.000 1.169 124 A CA 0.840 52.817 52.037 -0.101 0.000 0.635 124 A CB -0.599 18.342 19.000 -0.099 0.000 0.810 124 A HN 0.343 nan 8.150 nan 0.000 0.445 125 W N -0.014 121.296 121.300 0.016 0.000 2.355 125 W HA -0.079 4.983 4.660 0.669 0.000 0.309 125 W C 2.168 178.687 176.519 -0.000 0.000 1.206 125 W CA 0.907 58.255 57.345 0.005 0.000 1.284 125 W CB -1.596 27.861 29.460 -0.004 0.000 1.145 125 W HN 0.159 nan 8.180 nan 0.000 0.502 126 V N 1.187 121.217 119.914 0.194 0.000 2.407 126 V HA -0.273 4.247 4.120 0.668 0.000 0.248 126 V C 1.907 178.043 176.094 0.070 0.000 1.055 126 V CA 2.244 64.608 62.300 0.107 0.000 1.049 126 V CB -0.931 30.929 31.823 0.063 0.000 0.662 126 V HN -0.008 nan 8.190 nan 0.000 0.455 127 D N 0.061 120.493 120.400 0.053 0.000 2.263 127 D HA -0.093 4.948 4.640 0.668 0.000 0.208 127 D C 1.846 178.178 176.300 0.053 0.000 0.971 127 D CA 1.023 55.047 54.000 0.040 0.000 0.867 127 D CB -0.110 40.704 40.800 0.024 0.000 0.929 127 D HN 0.374 nan 8.370 nan 0.000 0.492 128 L N -0.831 120.440 121.223 0.080 0.000 2.591 128 L HA 0.166 4.907 4.340 0.668 0.000 0.228 128 L C 1.450 178.356 176.870 0.060 0.000 1.133 128 L CA 0.386 55.271 54.840 0.075 0.000 0.880 128 L CB 0.050 42.169 42.059 0.101 0.000 1.033 128 L HN 0.116 nan 8.230 nan 0.000 0.450 129 G N 0.695 109.529 108.800 0.057 0.000 2.141 129 G HA2 -0.254 4.107 3.960 0.668 0.000 0.231 129 G HA3 -0.254 4.107 3.960 0.668 0.000 0.231 129 G C 0.190 175.110 174.900 0.033 0.000 0.984 129 G CA -0.396 44.727 45.100 0.038 0.000 0.660 129 G HN 0.253 nan 8.290 nan 0.000 0.525 130 I N 1.891 122.493 120.570 0.055 0.000 2.416 130 I HA 0.373 4.944 4.170 0.668 0.000 0.288 130 I C 1.477 177.612 176.117 0.030 0.000 1.051 130 I CA 0.767 62.086 61.300 0.031 0.000 1.375 130 I CB 1.313 39.340 38.000 0.045 0.000 1.407 130 I HN 0.242 nan 8.210 nan 0.000 0.516 131 T N 1.467 116.003 114.554 -0.030 0.000 3.231 131 T HA 0.319 5.070 4.350 0.668 0.000 0.292 131 T C 0.184 174.823 174.700 -0.102 0.000 1.001 131 T CA -0.428 61.648 62.100 -0.040 0.000 0.920 131 T CB 0.076 68.915 68.868 -0.048 0.000 1.140 131 T HN 0.569 nan 8.240 nan 0.000 0.525 132 Q N 0.420 120.133 119.800 -0.146 0.000 2.372 132 Q HA 0.779 5.519 4.340 0.668 0.000 0.273 132 Q C -1.548 174.333 176.000 -0.200 0.000 1.078 132 Q CA -1.031 54.637 55.803 -0.226 0.000 0.806 132 Q CB 2.683 31.186 28.738 -0.393 0.000 1.332 132 Q HN 0.457 nan 8.270 nan 0.000 0.435 133 A N 2.137 124.844 122.820 -0.189 0.000 2.572 133 A HA 0.691 5.411 4.320 0.668 0.000 0.295 133 A C -1.377 176.095 177.584 -0.187 0.000 1.072 133 A CA -0.612 51.309 52.037 -0.194 0.000 0.691 133 A CB 1.261 20.191 19.000 -0.117 0.000 1.291 133 A HN 0.534 nan 8.150 nan 0.000 0.404 134 I N 1.538 121.987 120.570 -0.202 0.000 2.312 134 I HA 0.238 4.809 4.170 0.668 0.000 0.290 134 I C -0.852 175.112 176.117 -0.255 0.000 1.008 134 I CA -0.375 60.790 61.300 -0.225 0.000 1.226 134 I CB 0.367 38.245 38.000 -0.204 0.000 1.371 134 I HN 0.684 nan 8.210 nan 0.000 0.468 135 Y N 6.173 126.288 120.300 -0.309 0.000 2.342 135 Y HA 0.352 5.302 4.550 0.666 0.000 0.338 135 Y C 0.204 175.992 175.900 -0.187 0.000 0.965 135 Y CA -0.320 57.659 58.100 -0.201 0.000 1.159 135 Y CB 0.522 38.927 38.460 -0.091 0.000 1.157 135 Y HN 0.463 nan 8.280 nan 0.000 0.486 136 H N 5.488 124.375 119.070 -0.304 0.000 2.473 136 H HA 0.247 5.205 4.556 0.669 0.000 0.327 136 H C -0.046 175.224 175.328 -0.096 0.000 1.105 136 H CA -0.790 55.166 56.048 -0.152 0.000 1.280 136 H CB 1.167 30.721 29.762 -0.346 0.000 1.450 136 H HN 0.617 nan 8.280 nan 0.000 0.492 137 R N 1.855 122.337 120.500 -0.031 0.000 2.523 137 R HA -0.087 4.653 4.340 0.668 0.000 0.281 137 R C 0.246 176.422 176.300 -0.206 0.000 0.969 137 R CA 0.091 55.897 56.100 -0.489 0.000 1.093 137 R CB 0.334 30.008 30.300 -1.042 0.000 0.917 137 R HN 0.651 nan 8.270 nan 0.000 0.408 138 S N 2.945 118.581 115.700 -0.106 0.000 2.593 138 S HA -0.078 4.792 4.470 0.668 0.000 0.300 138 S C 1.245 175.799 174.600 -0.078 0.000 1.267 138 S CA -0.189 57.985 58.200 -0.043 0.000 1.065 138 S CB 0.873 64.092 63.200 0.032 0.000 0.807 138 S HN 0.753 nan 8.310 nan 0.000 0.499 139 R N 3.585 124.053 120.500 -0.053 0.000 2.096 139 R HA -0.063 4.677 4.340 0.668 0.000 0.235 139 R C 1.406 177.690 176.300 -0.028 0.000 1.127 139 R CA 2.309 58.386 56.100 -0.039 0.000 0.968 139 R CB -0.708 29.584 30.300 -0.013 0.000 0.861 139 R HN 0.783 nan 8.270 nan 0.000 0.440 140 D N -0.088 120.304 120.400 -0.013 0.000 2.123 140 D HA -0.132 4.908 4.640 0.668 0.000 0.196 140 D C 1.667 177.956 176.300 -0.018 0.000 0.992 140 D CA 1.792 55.788 54.000 -0.007 0.000 0.833 140 D CB -0.391 40.413 40.800 0.006 0.000 0.954 140 D HN 0.375 nan 8.370 nan 0.000 0.455 141 A N 0.645 123.446 122.820 -0.031 0.000 1.902 141 A HA -0.209 4.512 4.320 0.668 0.000 0.217 141 A C 2.135 179.675 177.584 -0.074 0.000 1.181 141 A CA 1.823 53.830 52.037 -0.050 0.000 0.623 141 A CB -0.596 18.362 19.000 -0.070 0.000 0.818 141 A HN 0.265 nan 8.150 nan 0.000 0.443 142 E N -0.158 119.985 120.200 -0.096 0.000 2.051 142 E HA -0.165 4.586 4.350 0.668 0.000 0.192 142 E C 1.935 178.509 176.600 -0.043 0.000 0.991 142 E CA 1.195 57.542 56.400 -0.087 0.000 0.799 142 E CB -0.221 29.429 29.700 -0.084 0.000 0.748 142 E HN 0.618 nan 8.360 nan 0.000 0.449 143 L N 0.129 121.334 121.223 -0.030 0.000 2.046 143 L HA -0.139 4.601 4.340 0.668 0.000 0.208 143 L C 2.499 179.363 176.870 -0.010 0.000 1.077 143 L CA 1.062 55.893 54.840 -0.015 0.000 0.747 143 L CB -0.351 41.703 42.059 -0.009 0.000 0.896 143 L HN 0.218 nan 8.230 nan 0.000 0.432 144 A N -0.527 122.285 122.820 -0.012 0.000 2.167 144 A HA 0.174 4.895 4.320 0.668 0.000 0.214 144 A C 1.748 179.330 177.584 -0.005 0.000 1.151 144 A CA 0.823 52.856 52.037 -0.006 0.000 0.735 144 A CB -0.537 18.461 19.000 -0.003 0.000 0.802 144 A HN 0.543 nan 8.150 nan 0.000 0.467 145 G N -0.030 108.763 108.800 -0.011 0.000 2.160 145 G HA2 -0.288 4.073 3.960 0.668 0.000 0.251 145 G HA3 -0.288 4.073 3.960 0.668 0.000 0.251 145 G C 0.618 175.518 174.900 -0.001 0.000 1.008 145 G CA 0.525 45.621 45.100 -0.006 0.000 0.724 145 G HN 1.344 nan 8.290 nan 0.000 0.514 146 I N -2.468 118.097 120.570 -0.008 0.000 3.875 146 I HA 0.538 5.108 4.170 0.668 0.000 0.329 146 I C 1.405 177.528 176.117 0.011 0.000 1.295 146 I CA 0.344 61.648 61.300 0.007 0.000 1.129 146 I CB -0.060 37.946 38.000 0.010 0.000 1.008 146 I HN 1.182 nan 8.210 nan 0.000 0.413 147 G N 1.790 110.578 108.800 -0.020 0.000 2.539 147 G HA2 -0.312 4.049 3.960 0.668 0.000 0.256 147 G HA3 -0.312 4.049 3.960 0.668 0.000 0.256 147 G C -1.027 173.830 174.900 -0.072 0.000 1.233 147 G CA -0.006 45.086 45.100 -0.012 0.000 0.936 147 G HN 0.455 nan 8.290 nan 0.000 0.571 148 W N 2.126 123.457 121.300 0.051 0.000 2.308 148 W HA 0.554 5.614 4.660 0.666 0.000 0.311 148 W C 1.188 177.718 176.519 0.018 0.000 1.088 148 W CA 0.162 57.544 57.345 0.061 0.000 1.309 148 W CB 1.154 30.636 29.460 0.036 0.000 1.229 148 W HN 0.792 nan 8.180 nan 0.000 0.427 149 T N -1.005 113.691 114.554 0.236 0.000 2.874 149 T HA 0.165 4.915 4.350 0.668 0.000 0.281 149 T C 1.209 175.991 174.700 0.136 0.000 0.994 149 T CA -0.388 61.800 62.100 0.146 0.000 1.015 149 T CB 1.434 70.366 68.868 0.108 0.000 1.028 149 T HN 0.377 nan 8.240 nan 0.000 0.523 150 T N 1.015 115.617 114.554 0.080 0.000 2.699 150 T HA -0.166 4.585 4.350 0.668 0.000 0.268 150 T C 1.542 176.284 174.700 0.071 0.000 1.036 150 T CA 2.113 64.246 62.100 0.055 0.000 1.147 150 T CB -0.660 68.230 68.868 0.035 0.000 0.862 150 T HN 0.908 nan 8.240 nan 0.000 0.446 151 D N 0.606 121.058 120.400 0.087 0.000 2.097 151 D HA -0.121 4.920 4.640 0.668 0.000 0.197 151 D C 1.900 178.295 176.300 0.157 0.000 0.984 151 D CA 0.984 55.045 54.000 0.100 0.000 0.826 151 D CB -0.125 40.730 40.800 0.091 0.000 0.973 151 D HN 0.129 nan 8.370 nan 0.000 0.460 152 D N -0.274 120.260 120.400 0.222 0.000 2.104 152 D HA -0.135 4.906 4.640 0.668 0.000 0.194 152 D C 2.213 178.599 176.300 0.144 0.000 0.994 152 D CA 0.693 54.886 54.000 0.322 0.000 0.830 152 D CB -0.244 40.857 40.800 0.501 0.000 0.959 152 D HN 0.313 nan 8.370 nan 0.000 0.452 153 L N 0.245 121.545 121.223 0.128 0.000 2.093 153 L HA -0.165 4.576 4.340 0.668 0.000 0.208 153 L C 2.135 179.001 176.870 -0.007 0.000 1.085 153 L CA 1.077 55.932 54.840 0.024 0.000 0.755 153 L CB -0.310 41.737 42.059 -0.021 0.000 0.904 153 L HN -0.021 nan 8.230 nan 0.000 0.435 154 D N 0.062 120.478 120.400 0.027 0.000 2.097 154 D HA -0.129 4.912 4.640 0.668 0.000 0.195 154 D C 1.189 177.515 176.300 0.043 0.000 0.989 154 D CA 1.055 55.071 54.000 0.027 0.000 0.827 154 D CB 0.199 41.020 40.800 0.036 0.000 0.966 154 D HN 0.102 nan 8.370 nan 0.000 0.456 158 Q N 1.328 121.151 119.800 0.039 0.000 2.084 158 Q HA -0.032 4.709 4.340 0.668 0.000 0.202 158 Q C 2.034 178.077 176.000 0.071 0.000 0.978 158 Q CA 1.521 57.358 55.803 0.058 0.000 0.844 158 Q CB 0.010 28.797 28.738 0.082 0.000 0.898 158 Q HN 0.285 nan 8.270 nan 0.000 0.426 159 L N -0.040 121.239 121.223 0.093 0.000 2.056 159 L HA -0.162 4.579 4.340 0.668 0.000 0.207 159 L C 2.478 179.378 176.870 0.051 0.000 1.078 159 L CA 0.860 55.758 54.840 0.096 0.000 0.749 159 L CB -0.321 41.806 42.059 0.114 0.000 0.901 159 L HN 0.103 nan 8.230 nan 0.000 0.433 160 S N -0.041 115.675 115.700 0.026 0.000 2.382 160 S HA -0.176 4.695 4.470 0.668 0.000 0.228 160 S C 2.153 176.765 174.600 0.021 0.000 1.027 160 S CA 1.209 59.419 58.200 0.016 0.000 0.991 160 S CB -0.295 62.913 63.200 0.013 0.000 0.823 160 S HN 0.498 nan 8.310 nan 0.000 0.469 161 A N 1.114 123.947 122.820 0.023 0.000 2.015 161 A HA 0.082 4.803 4.320 0.668 0.000 0.219 161 A C 1.875 179.471 177.584 0.020 0.000 1.163 161 A CA 0.865 52.913 52.037 0.019 0.000 0.646 161 A CB -0.551 18.458 19.000 0.016 0.000 0.806 161 A HN 0.488 nan 8.150 nan 0.000 0.448 162 L N -1.401 119.838 121.223 0.026 0.000 2.552 162 L HA 0.113 4.854 4.340 0.668 0.000 0.227 162 L C 1.711 178.596 176.870 0.024 0.000 1.146 162 L CA 0.626 55.481 54.840 0.024 0.000 0.858 162 L CB -0.330 41.748 42.059 0.031 0.000 0.969 162 L HN 0.591 nan 8.230 nan 0.000 0.451 163 G N 0.511 109.324 108.800 0.022 0.000 2.159 163 G HA2 -0.247 4.114 3.960 0.668 0.000 0.227 163 G HA3 -0.247 4.114 3.960 0.668 0.000 0.227 163 G C 0.208 175.114 174.900 0.011 0.000 0.986 163 G CA -0.423 44.686 45.100 0.016 0.000 0.651 163 G HN 0.253 nan 8.290 nan 0.000 0.523 164 I N 1.444 122.026 120.570 0.020 0.000 2.471 164 I HA 0.242 4.813 4.170 0.668 0.000 0.286 164 I C 0.484 176.582 176.117 -0.031 0.000 1.079 164 I CA -0.057 61.248 61.300 0.008 0.000 1.398 164 I CB 0.788 38.820 38.000 0.053 0.000 1.403 164 I HN 0.125 nan 8.210 nan 0.000 0.530 165 E N 7.243 127.398 120.200 -0.074 0.000 2.115 165 E HA 0.379 5.130 4.350 0.668 0.000 0.282 165 E C -0.895 175.605 176.600 -0.166 0.000 0.987 165 E CA -0.481 55.850 56.400 -0.114 0.000 0.797 165 E CB 1.254 30.873 29.700 -0.135 0.000 1.086 165 E HN 0.452 nan 8.360 nan 0.000 0.397 166 L N 2.199 123.320 121.223 -0.170 0.000 2.326 166 L HA 0.255 4.995 4.340 0.668 0.000 0.278 166 L C 0.229 176.925 176.870 -0.291 0.000 1.092 166 L CA -0.446 54.276 54.840 -0.197 0.000 0.810 166 L CB 1.231 43.188 42.059 -0.170 0.000 1.153 166 L HN 0.414 nan 8.230 nan 0.000 0.439 167 S N 3.724 119.261 115.700 -0.273 0.000 2.457 167 S HA 0.570 5.440 4.470 0.668 0.000 0.289 167 S C -0.209 174.212 174.600 -0.300 0.000 1.163 167 S CA -0.455 57.561 58.200 -0.306 0.000 1.078 167 S CB 0.792 63.862 63.200 -0.216 0.000 0.987 167 S HN 0.312 nan 8.310 nan 0.000 0.482 168 I N 2.576 122.898 120.570 -0.414 0.000 2.377 168 I HA 0.504 5.075 4.170 0.668 0.000 0.293 168 I C 0.330 176.390 176.117 -0.095 0.000 0.987 168 I CA -0.186 60.925 61.300 -0.315 0.000 1.185 168 I CB 2.000 39.584 38.000 -0.694 0.000 1.341 168 I HN 0.450 nan 8.210 nan 0.000 0.455 169 T N 3.505 118.102 114.554 0.071 0.000 2.868 169 T HA 0.753 5.504 4.350 0.668 0.000 0.306 169 T C -0.701 174.180 174.700 0.302 0.000 1.224 169 T CA -0.268 61.912 62.100 0.134 0.000 1.012 169 T CB 1.748 70.586 68.868 -0.050 0.000 1.221 169 T HN 1.021 nan 8.240 nan 0.000 0.499 170 G N 0.919 109.883 108.800 0.275 0.000 2.403 170 G HA2 0.430 4.791 3.960 0.668 0.000 0.393 170 G HA3 0.430 4.791 3.960 0.668 0.000 0.393 170 G C 0.744 175.767 174.900 0.206 0.000 1.106 170 G CA 0.375 45.585 45.100 0.182 0.000 1.305 170 G HN 1.909 nan 8.290 nan 0.000 0.628 171 G N 0.215 109.123 108.800 0.180 0.000 2.221 171 G HA2 -0.170 4.191 3.960 0.668 0.000 0.265 171 G HA3 -0.170 4.191 3.960 0.668 0.000 0.265 171 G C 0.518 175.582 174.900 0.272 0.000 1.041 171 G CA 0.225 45.432 45.100 0.178 0.000 0.807 171 G HN 1.384 nan 8.290 nan 0.000 0.502 172 I N 0.664 121.406 120.570 0.287 0.000 2.598 172 I HA 0.323 4.894 4.170 0.668 0.000 0.284 172 I C 1.109 177.318 176.117 0.153 0.000 1.140 172 I CA 0.105 61.561 61.300 0.260 0.000 1.420 172 I CB 0.535 38.655 38.000 0.200 0.000 1.387 172 I HN 0.401 nan 8.210 nan 0.000 0.553 173 V N 5.286 125.283 119.914 0.137 0.000 3.007 173 V HA 0.464 4.984 4.120 0.668 0.000 0.311 173 V C -2.401 173.727 176.094 0.057 0.000 1.120 173 V CA -1.724 60.630 62.300 0.090 0.000 0.980 173 V CB 1.669 33.560 31.823 0.113 0.000 1.033 173 V HN 0.353 nan 8.190 nan 0.000 0.429 174 P HA -0.169 nan 4.420 nan 0.000 0.216 174 P C 1.350 178.707 177.300 0.096 0.000 1.150 174 P CA 1.952 65.076 63.100 0.040 0.000 0.843 174 P CB 0.135 31.859 31.700 0.040 0.000 0.787 175 E N -0.999 119.270 120.200 0.114 0.000 2.478 175 E HA -0.133 4.618 4.350 0.668 0.000 0.198 175 E C 0.377 177.125 176.600 0.248 0.000 1.046 175 E CA 1.006 57.503 56.400 0.161 0.000 0.870 175 E CB -0.607 29.169 29.700 0.126 0.000 0.818 175 E HN 0.255 nan 8.360 nan 0.000 0.527 176 D N 0.387 120.889 120.400 0.169 0.000 2.398 176 D HA 0.116 5.157 4.640 0.668 0.000 0.210 176 D C 1.697 177.923 176.300 -0.123 0.000 1.094 176 D CA -0.232 53.800 54.000 0.053 0.000 0.839 176 D CB 0.262 41.139 40.800 0.129 0.000 0.963 176 D HN 0.099 nan 8.370 nan 0.000 0.506 177 I N 1.231 121.825 120.570 0.040 0.000 2.264 177 I HA -0.276 4.294 4.170 0.668 0.000 0.248 177 I C 2.334 178.409 176.117 -0.070 0.000 1.111 177 I CA 1.185 62.525 61.300 0.066 0.000 1.382 177 I CB -1.262 36.779 38.000 0.069 0.000 1.060 177 I HN 0.207 nan 8.210 nan 0.000 0.418 178 Y N 0.815 120.907 120.300 -0.346 0.000 2.256 178 Y HA -0.144 4.806 4.550 0.666 0.000 0.288 178 Y C 2.328 177.773 175.900 -0.757 0.000 1.155 178 Y CA 0.985 58.499 58.100 -0.977 0.000 1.203 178 Y CB -1.352 36.695 38.460 -0.690 0.000 0.980 178 Y HN 0.014 nan 8.280 nan 0.000 0.530 179 L N -0.786 119.502 121.223 -1.559 0.000 2.189 179 L HA -0.192 4.548 4.340 0.668 0.000 0.214 179 L C 1.202 177.408 176.870 -1.107 0.000 1.097 179 L CA 1.283 55.236 54.840 -1.479 0.000 0.764 179 L CB -0.528 40.499 42.059 -1.720 0.000 0.900 179 L HN 0.258 nan 8.230 nan 0.000 0.436 180 F N -0.929 118.808 119.950 -0.354 0.000 2.727 180 F HA 0.147 5.075 4.527 0.668 0.000 0.302 180 F C 1.219 176.956 175.800 -0.105 0.000 1.097 180 F CA -0.866 57.065 58.000 -0.115 0.000 1.330 180 F CB -0.508 38.584 39.000 0.154 0.000 1.084 180 F HN -0.016 nan 8.300 nan 0.000 0.578 181 E N 0.814 120.813 120.200 -0.334 0.000 2.652 181 E HA 0.179 4.929 4.350 0.668 0.000 0.255 181 E C 1.406 177.827 176.600 -0.300 0.000 0.952 181 E CA 1.055 57.131 56.400 -0.540 0.000 0.947 181 E CB 0.069 29.456 29.700 -0.522 0.000 0.912 181 E HN 0.573 nan 8.360 nan 0.000 0.489 182 G N 4.011 112.618 108.800 -0.322 0.000 2.199 182 G HA2 -0.287 4.074 3.960 0.668 0.000 0.254 182 G HA3 -0.287 4.074 3.960 0.668 0.000 0.254 182 G C 0.316 175.226 174.900 0.017 0.000 0.982 182 G CA 0.149 45.172 45.100 -0.129 0.000 0.632 182 G HN 0.569 nan 8.290 nan 0.000 0.529 183 I N 1.147 121.784 120.570 0.111 0.000 2.474 183 I HA 0.239 4.810 4.170 0.668 0.000 0.287 183 I C 0.937 177.196 176.117 0.236 0.000 1.048 183 I CA -0.436 60.949 61.300 0.141 0.000 1.383 183 I CB 1.273 39.350 38.000 0.128 0.000 1.412 183 I HN 0.031 nan 8.210 nan 0.000 0.531 184 K N 4.917 125.387 120.400 0.117 0.000 2.336 184 K HA 0.161 4.882 4.320 0.668 0.000 0.290 184 K C -0.914 175.673 176.600 -0.021 0.000 1.067 184 K CA 0.195 56.533 56.287 0.085 0.000 0.962 184 K CB 0.195 32.713 32.500 0.031 0.000 1.008 184 K HN 0.571 nan 8.250 nan 0.000 0.467 185 T N 4.095 118.602 114.554 -0.079 0.000 2.840 185 T HA 0.126 4.877 4.350 0.668 0.000 0.287 185 T C 0.392 174.869 174.700 -0.372 0.000 0.991 185 T CA -0.805 61.098 62.100 -0.329 0.000 0.964 185 T CB 1.615 70.150 68.868 -0.554 0.000 0.954 185 T HN 0.484 nan 8.240 nan 0.000 0.438 186 K N 2.746 122.949 120.400 -0.330 0.000 2.067 186 K HA 0.115 4.836 4.320 0.668 0.000 0.203 186 K C 0.944 177.404 176.600 -0.234 0.000 1.048 186 K CA 1.006 57.150 56.287 -0.238 0.000 0.954 186 K CB 0.229 32.586 32.500 -0.238 0.000 0.737 186 K HN 0.762 nan 8.250 nan 0.000 0.444 187 T N -3.004 111.353 114.554 -0.329 0.000 2.843 187 T HA 0.533 5.284 4.350 0.668 0.000 0.302 187 T C -0.845 173.539 174.700 -0.526 0.000 1.232 187 T CA -0.940 61.003 62.100 -0.263 0.000 1.009 187 T CB 0.771 69.615 68.868 -0.040 0.000 1.254 187 T HN -0.079 nan 8.240 nan 0.000 0.504 188 F N 0.595 120.455 119.950 -0.151 0.000 2.443 188 F HA 0.689 5.614 4.527 0.663 0.000 0.335 188 F C 0.107 175.870 175.800 -0.062 0.000 1.104 188 F CA -1.125 56.790 58.000 -0.142 0.000 1.013 188 F CB 1.624 40.539 39.000 -0.142 0.000 1.136 188 F HN 0.423 nan 8.300 nan 0.000 0.470 189 I N 3.214 123.854 120.570 0.117 0.000 2.389 189 I HA 0.689 5.260 4.170 0.668 0.000 0.288 189 I C -0.304 175.879 176.117 0.111 0.000 0.999 189 I CA -0.486 60.864 61.300 0.085 0.000 1.129 189 I CB 1.421 39.442 38.000 0.034 0.000 1.288 189 I HN 0.694 nan 8.210 nan 0.000 0.444 190 A N 4.107 126.989 122.820 0.103 0.000 2.486 190 A HA 0.943 5.664 4.320 0.668 0.000 0.289 190 A C 0.115 177.747 177.584 0.080 0.000 1.176 190 A CA -0.136 51.961 52.037 0.100 0.000 0.757 190 A CB 1.418 20.480 19.000 0.103 0.000 1.337 190 A HN 0.741 nan 8.150 nan 0.000 0.423 191 G N -0.711 108.135 108.800 0.076 0.000 2.583 191 G HA2 0.230 4.591 3.960 0.668 0.000 0.214 191 G HA3 0.230 4.591 3.960 0.668 0.000 0.214 191 G C 0.907 175.842 174.900 0.058 0.000 2.072 191 G CA 0.058 45.194 45.100 0.060 0.000 0.745 191 G HN 0.633 nan 8.290 nan 0.000 0.762 192 R N 0.694 121.228 120.500 0.056 0.000 2.159 192 R HA -0.025 4.715 4.340 0.668 0.000 0.237 192 R C 2.723 179.059 176.300 0.062 0.000 1.131 192 R CA 1.108 57.240 56.100 0.053 0.000 0.982 192 R CB -0.357 29.971 30.300 0.047 0.000 0.868 192 R HN 0.337 nan 8.270 nan 0.000 0.453 193 A N 0.940 123.800 122.820 0.067 0.000 2.070 193 A HA -0.096 4.625 4.320 0.668 0.000 0.220 193 A C 1.959 179.591 177.584 0.081 0.000 1.159 193 A CA 1.083 53.160 52.037 0.067 0.000 0.656 193 A CB -0.246 18.796 19.000 0.070 0.000 0.800 193 A HN 0.213 nan 8.150 nan 0.000 0.453 194 L N -1.535 119.750 121.223 0.104 0.000 2.567 194 L HA 0.257 4.998 4.340 0.668 0.000 0.225 194 L C 1.293 178.293 176.870 0.217 0.000 1.119 194 L CA 0.124 55.067 54.840 0.172 0.000 0.871 194 L CB -0.130 42.029 42.059 0.166 0.000 1.036 194 L HN 0.429 nan 8.230 nan 0.000 0.459 195 A N -0.751 122.148 122.820 0.131 0.000 2.352 195 A HA 0.759 5.480 4.320 0.668 0.000 0.299 195 A C 0.724 178.369 177.584 0.101 0.000 1.160 195 A CA 0.220 52.326 52.037 0.115 0.000 0.933 195 A CB 0.221 19.258 19.000 0.061 0.000 1.387 195 A HN 0.247 nan 8.150 nan 0.000 0.487 196 G N -1.346 107.504 108.800 0.083 0.000 2.601 196 G HA2 0.147 4.507 3.960 0.668 0.000 0.261 196 G HA3 0.147 4.507 3.960 0.668 0.000 0.261 196 G C 1.160 176.096 174.900 0.060 0.000 1.289 196 G CA 1.160 46.297 45.100 0.062 0.000 0.920 196 G HN 2.093 nan 8.290 nan 0.000 0.571 197 A N -0.509 122.334 122.820 0.038 0.000 1.930 197 A HA 0.146 4.867 4.320 0.668 0.000 0.217 197 A C 2.062 179.650 177.584 0.007 0.000 1.175 197 A CA 2.334 54.385 52.037 0.024 0.000 0.627 197 A CB -0.391 18.619 19.000 0.018 0.000 0.815 197 A HN 1.274 nan 8.150 nan 0.000 0.443 198 E N -0.764 119.439 120.200 0.004 0.000 2.548 198 E HA 0.213 4.964 4.350 0.668 0.000 0.206 198 E C 1.420 177.996 176.600 -0.040 0.000 1.005 198 E CA 0.421 56.809 56.400 -0.021 0.000 0.951 198 E CB -0.219 29.476 29.700 -0.008 0.000 1.035 198 E HN 0.337 nan 8.360 nan 0.000 0.470 199 G N 1.959 110.753 108.800 -0.010 0.000 2.418 199 G HA2 -0.368 3.993 3.960 0.668 0.000 0.217 199 G HA3 -0.368 3.993 3.960 0.668 0.000 0.217 199 G C 1.518 176.246 174.900 -0.288 0.000 1.158 199 G CA 0.962 46.067 45.100 0.008 0.000 0.771 199 G HN 0.331 nan 8.290 nan 0.000 0.545 200 Q N 0.304 119.773 119.800 -0.551 0.000 2.084 200 Q HA -0.192 4.549 4.340 0.668 0.000 0.202 200 Q C 2.743 178.446 176.000 -0.496 0.000 0.978 200 Q CA 1.889 57.065 55.803 -1.045 0.000 0.844 200 Q CB -0.201 28.152 28.738 -0.642 0.000 0.898 200 Q HN 0.806 nan 8.270 nan 0.000 0.426 201 Q N -1.327 118.318 119.800 -0.257 0.000 2.172 201 Q HA -0.083 4.658 4.340 0.668 0.000 0.200 201 Q C 1.719 177.655 176.000 -0.107 0.000 0.964 201 Q CA 1.584 57.300 55.803 -0.145 0.000 0.855 201 Q CB -0.242 28.445 28.738 -0.085 0.000 0.918 201 Q HN 0.170 nan 8.270 nan 0.000 0.444 202 T N 1.592 116.088 114.554 -0.096 0.000 2.708 202 T HA -0.102 4.649 4.350 0.668 0.000 0.266 202 T C 2.079 176.755 174.700 -0.040 0.000 1.037 202 T CA 1.482 63.556 62.100 -0.043 0.000 1.146 202 T CB -0.423 68.439 68.868 -0.009 0.000 0.865 202 T HN 0.522 nan 8.240 nan 0.000 0.435 203 A N 1.602 124.379 122.820 -0.073 0.000 1.883 203 A HA 0.047 4.767 4.320 0.668 0.000 0.217 203 A C 2.647 180.217 177.584 -0.023 0.000 1.186 203 A CA 2.034 54.064 52.037 -0.012 0.000 0.624 203 A CB -1.177 17.842 19.000 0.032 0.000 0.822 203 A HN 0.523 nan 8.150 nan 0.000 0.444 204 A N -0.468 122.309 122.820 -0.073 0.000 1.972 204 A HA 0.199 4.920 4.320 0.668 0.000 0.219 204 A C 2.447 180.021 177.584 -0.016 0.000 1.169 204 A CA 1.967 53.981 52.037 -0.039 0.000 0.635 204 A CB -0.842 18.122 19.000 -0.059 0.000 0.810 204 A HN 1.046 nan 8.150 nan 0.000 0.446 205 A N -0.264 122.544 122.820 -0.020 0.000 1.929 205 A HA 0.055 4.775 4.320 0.668 0.000 0.216 205 A C 2.130 179.720 177.584 0.010 0.000 1.176 205 A CA 1.277 53.313 52.037 -0.001 0.000 0.628 205 A CB -0.522 18.477 19.000 -0.001 0.000 0.816 205 A HN 0.455 nan 8.150 nan 0.000 0.444 206 L N -0.992 120.231 121.223 -0.001 0.000 2.017 206 L HA -0.192 4.549 4.340 0.668 0.000 0.208 206 L C 2.857 179.735 176.870 0.013 0.000 1.073 206 L CA 1.503 56.333 54.840 -0.017 0.000 0.745 206 L CB -0.479 41.561 42.059 -0.031 0.000 0.894 206 L HN 0.336 nan 8.230 nan 0.000 0.432 207 R N -0.207 120.310 120.500 0.028 0.000 2.096 207 R HA -0.208 4.532 4.340 0.668 0.000 0.235 207 R C 2.217 178.550 176.300 0.054 0.000 1.127 207 R CA 1.492 57.620 56.100 0.046 0.000 0.968 207 R CB -0.234 30.090 30.300 0.040 0.000 0.861 207 R HN 0.430 nan 8.270 nan 0.000 0.440 208 E N 0.383 120.606 120.200 0.038 0.000 2.077 208 E HA -0.211 4.539 4.350 0.668 0.000 0.193 208 E C 1.871 178.498 176.600 0.046 0.000 0.989 208 E CA 1.059 57.477 56.400 0.029 0.000 0.800 208 E CB 0.246 29.954 29.700 0.014 0.000 0.746 208 E HN 0.214 nan 8.360 nan 0.000 0.452 209 Q N 0.205 120.058 119.800 0.089 0.000 2.123 209 Q HA -0.093 4.647 4.340 0.668 0.000 0.199 209 Q C 2.378 178.563 176.000 0.308 0.000 0.966 209 Q CA 0.908 56.821 55.803 0.182 0.000 0.845 209 Q CB -0.163 28.712 28.738 0.230 0.000 0.907 209 Q HN 0.457 nan 8.270 nan 0.000 0.439 210 I N 1.374 122.109 120.570 0.276 0.000 2.208 210 I HA -0.273 4.298 4.170 0.668 0.000 0.245 210 I C 1.363 177.721 176.117 0.402 0.000 1.097 210 I CA 1.246 62.796 61.300 0.416 0.000 1.363 210 I CB -0.209 37.909 38.000 0.197 0.000 1.051 210 I HN 0.063 nan 8.210 nan 0.000 0.413 211 D N 0.367 120.879 120.400 0.186 0.000 2.317 211 D HA -0.067 4.973 4.640 0.668 0.000 0.211 211 D C 2.249 178.558 176.300 0.015 0.000 0.966 211 D CA 0.667 54.736 54.000 0.116 0.000 0.876 211 D CB -0.076 40.756 40.800 0.053 0.000 0.927 211 D HN 0.311 nan 8.370 nan 0.000 0.519 212 R N -0.680 119.744 120.500 -0.127 0.000 2.115 212 R HA 0.005 4.746 4.340 0.668 0.000 0.226 212 R C 1.302 177.252 176.300 -0.582 0.000 1.100 212 R CA 0.809 56.620 56.100 -0.482 0.000 0.980 212 R CB 0.016 29.745 30.300 -0.952 0.000 0.875 212 R HN 0.177 nan 8.270 nan 0.000 0.445 213 F N -2.204 117.799 119.950 0.088 0.000 2.694 213 F HA 0.220 5.146 4.527 0.666 0.000 0.292 213 F C 0.961 176.583 175.800 -0.297 0.000 1.121 213 F CA -0.332 57.568 58.000 -0.166 0.000 1.352 213 F CB 0.320 39.105 39.000 -0.360 0.000 1.107 213 F HN -0.054 nan 8.300 nan 0.000 0.597 214 W N 0.000 121.406 121.300 0.177 0.000 2.388 214 W HA 0.000 5.064 4.660 0.673 0.000 0.303 214 W CA 0.000 57.419 57.345 0.123 0.000 1.226 214 W CB 0.000 29.540 29.460 0.134 0.000 1.126 214 W HN 0.000 nan 8.180 nan 0.000 0.535