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 3lwb_1_A DATA FIRST_RESID 7 DATA SEQUENCE RDRRVRVAVV FGGXXXXXAI SCVSAGSILR NLDSRRFDVI AVGITPAGSW DATA SEQUENCE VLTDANXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX VSLPPGAGEV DATA SEQUENCE LESVDVVFPV LHGPYGEDGT IQGLLELAGV PYVGAGVLAS AVGMDKEFTK DATA SEQUENCE KLLAADGLPV GAYAVLRPPR STLHRQECER LGLPVFVKPA RGGSSIGVSR DATA SEQUENCE VSSWDQLPAA VARARRHDPK VIVEAAISGR ELECGVLEMP DGTLEASTLG DATA SEQUENCE EIRVAGVRGR EDSFYDFATK YLDDAAELDV PAKVDDQVAE AIRQLAIRAF DATA SEQUENCE AAIDCRGLAR VDFFLTDDGP VINEINTMPG FTTISMYPRM WAASGVDYPT DATA SEQUENCE LLATMIETTL AR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.300 176.300 0.001 0.000 0.893 7 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 7 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 8 D N -0.640 119.760 120.400 0.001 0.000 2.400 8 D HA 0.431 5.125 4.640 0.090 0.000 0.243 8 D C 1.219 177.521 176.300 0.005 0.000 1.184 8 D CA 1.513 55.516 54.000 0.006 0.000 0.853 8 D CB -0.230 40.572 40.800 0.005 0.000 0.944 8 D HN 1.295 nan 8.370 nan 0.000 0.501 9 R N -0.338 120.162 120.500 0.000 0.000 2.555 9 R HA 0.303 4.698 4.340 0.090 0.000 0.312 9 R C 1.193 177.491 176.300 -0.003 0.000 0.938 9 R CA -0.252 55.847 56.100 -0.002 0.000 1.112 9 R CB -0.359 29.934 30.300 -0.012 0.000 1.535 9 R HN 0.381 nan 8.270 nan 0.000 0.525 10 R N 0.684 121.183 120.500 -0.002 0.000 2.537 10 R HA 0.304 4.698 4.340 0.090 0.000 0.280 10 R C -0.174 176.162 176.300 0.059 0.000 1.058 10 R CA -0.155 55.945 56.100 0.001 0.000 1.057 10 R CB 1.230 31.534 30.300 0.006 0.000 0.973 10 R HN 0.116 nan 8.270 nan 0.000 0.438 11 V N 4.599 124.578 119.914 0.109 0.000 2.599 11 V HA -0.027 4.147 4.120 0.090 0.000 0.300 11 V C 0.851 177.071 176.094 0.211 0.000 1.034 11 V CA 0.511 62.927 62.300 0.194 0.000 1.115 11 V CB 0.346 32.370 31.823 0.336 0.000 0.934 11 V HN 0.643 nan 8.190 nan 0.000 0.485 12 R N 3.543 124.127 120.500 0.140 0.000 2.229 12 R HA 0.603 4.997 4.340 0.090 0.000 0.328 12 R C -1.094 175.269 176.300 0.104 0.000 1.009 12 R CA -0.425 55.744 56.100 0.116 0.000 0.864 12 R CB 1.445 31.795 30.300 0.083 0.000 1.085 12 R HN 0.537 nan 8.270 nan 0.000 0.453 13 V N 2.236 122.207 119.914 0.095 0.000 2.540 13 V HA 0.539 4.713 4.120 0.090 0.000 0.302 13 V C -0.260 175.872 176.094 0.063 0.000 1.035 13 V CA -0.950 61.387 62.300 0.061 0.000 0.873 13 V CB 1.835 33.655 31.823 -0.005 0.000 0.992 13 V HN 0.874 nan 8.190 nan 0.000 0.428 14 A N 4.603 127.468 122.820 0.076 0.000 2.258 14 A HA 0.729 5.103 4.320 0.090 0.000 0.316 14 A C -0.479 177.145 177.584 0.067 0.000 1.279 14 A CA -0.457 51.623 52.037 0.073 0.000 0.876 14 A CB 0.902 19.961 19.000 0.098 0.000 1.170 14 A HN 0.692 nan 8.150 nan 0.000 0.520 15 V N 4.291 124.234 119.914 0.047 0.000 2.389 15 V HA 0.229 4.403 4.120 0.090 0.000 0.264 15 V C -0.013 176.129 176.094 0.080 0.000 1.049 15 V CA -0.171 62.158 62.300 0.048 0.000 0.932 15 V CB 0.796 32.602 31.823 -0.027 0.000 1.011 15 V HN 0.577 nan 8.190 nan 0.000 0.475 16 V N 7.290 127.207 119.914 0.006 0.000 2.398 16 V HA 0.673 4.847 4.120 0.090 0.000 0.286 16 V C -0.320 175.733 176.094 -0.068 0.000 1.026 16 V CA -0.475 61.710 62.300 -0.192 0.000 0.868 16 V CB 1.069 32.629 31.823 -0.437 0.000 0.982 16 V HN 0.790 nan 8.190 nan 0.000 0.443 17 F N 1.704 121.507 119.950 -0.245 0.000 2.662 17 F HA 0.916 5.496 4.527 0.090 0.000 0.312 17 F C 0.244 175.950 175.800 -0.157 0.000 1.113 17 F CA -1.220 56.684 58.000 -0.160 0.000 0.951 17 F CB 1.375 40.312 39.000 -0.104 0.000 1.344 17 F HN 0.592 nan 8.300 nan 0.000 0.462 18 G N 0.663 109.487 108.800 0.039 0.000 2.370 18 G HA2 0.469 4.484 3.960 0.090 0.000 0.272 18 G HA3 0.469 4.484 3.960 0.090 0.000 0.272 18 G C 0.229 175.161 174.900 0.053 0.000 1.208 18 G CA -0.169 44.906 45.100 -0.041 0.000 0.856 18 G HN 1.101 nan 8.290 nan 0.000 0.500 26 I N 0.583 121.154 120.570 0.002 0.000 2.194 26 I HA -0.122 4.103 4.170 0.090 0.000 0.246 26 I C 2.682 178.737 176.117 -0.104 0.000 1.093 26 I CA 3.723 64.963 61.300 -0.099 0.000 1.355 26 I CB -2.186 35.640 38.000 -0.290 0.000 1.046 26 I HN 1.520 nan 8.210 nan 0.000 0.413 27 S N -0.559 115.155 115.700 0.024 0.000 2.368 27 S HA -0.250 4.274 4.470 0.090 0.000 0.225 27 S C 2.182 176.747 174.600 -0.059 0.000 1.030 27 S CA 1.539 59.784 58.200 0.075 0.000 0.999 27 S CB -1.569 61.772 63.200 0.235 0.000 0.844 27 S HN 0.797 nan 8.310 nan 0.000 0.459 28 C N 1.333 120.588 119.300 -0.076 0.000 2.446 28 C HA 0.074 4.588 4.460 0.090 0.000 0.277 28 C C 2.817 177.636 174.990 -0.284 0.000 1.275 28 C CA 0.501 59.347 59.018 -0.287 0.000 1.727 28 C CB -1.450 26.227 27.740 -0.104 0.000 2.010 28 C HN 0.520 nan 8.230 nan 0.000 0.486 29 V N 1.099 120.925 119.914 -0.147 0.000 2.407 29 V HA -0.193 3.982 4.120 0.090 0.000 0.248 29 V C 2.484 178.518 176.094 -0.100 0.000 1.055 29 V CA 2.334 64.569 62.300 -0.108 0.000 1.049 29 V CB -0.767 31.020 31.823 -0.060 0.000 0.662 29 V HN 0.572 nan 8.190 nan 0.000 0.455 30 S N 0.373 116.015 115.700 -0.096 0.000 2.355 30 S HA -0.154 4.370 4.470 0.090 0.000 0.222 30 S C 2.273 176.805 174.600 -0.113 0.000 1.031 30 S CA 1.397 59.578 58.200 -0.032 0.000 0.993 30 S CB -0.544 62.658 63.200 0.004 0.000 0.859 30 S HN 0.647 nan 8.310 nan 0.000 0.453 31 A N 1.633 124.289 122.820 -0.274 0.000 1.908 31 A HA -0.002 4.373 4.320 0.090 0.000 0.218 31 A C 2.331 179.718 177.584 -0.328 0.000 1.181 31 A CA 1.895 53.682 52.037 -0.416 0.000 0.627 31 A CB -1.526 16.864 19.000 -1.016 0.000 0.818 31 A HN 0.524 nan 8.150 nan 0.000 0.445 32 G N -0.666 107.959 108.800 -0.292 0.000 2.446 32 G HA2 -0.181 3.833 3.960 0.090 0.000 0.217 32 G HA3 -0.181 3.833 3.960 0.090 0.000 0.217 32 G C 1.843 176.687 174.900 -0.093 0.000 1.168 32 G CA 1.372 46.365 45.100 -0.179 0.000 0.771 32 G HN 0.501 nan 8.290 nan 0.000 0.551 33 S N 0.682 116.361 115.700 -0.035 0.000 2.359 33 S HA -0.109 4.415 4.470 0.090 0.000 0.224 33 S C 2.287 176.926 174.600 0.065 0.000 1.035 33 S CA 1.240 59.490 58.200 0.084 0.000 1.018 33 S CB -0.285 63.025 63.200 0.182 0.000 0.876 33 S HN 0.385 nan 8.310 nan 0.000 0.448 34 I N 1.185 121.717 120.570 -0.063 0.000 2.226 34 I HA -0.179 4.045 4.170 0.090 0.000 0.245 34 I C 2.143 178.096 176.117 -0.272 0.000 1.100 34 I CA 1.051 62.174 61.300 -0.296 0.000 1.374 34 I CB -0.375 37.301 38.000 -0.540 0.000 1.057 34 I HN 0.216 nan 8.210 nan 0.000 0.413 35 L N 0.111 121.217 121.223 -0.195 0.000 2.046 35 L HA -0.201 4.193 4.340 0.090 0.000 0.208 35 L C 2.708 179.528 176.870 -0.084 0.000 1.077 35 L CA 1.443 56.201 54.840 -0.136 0.000 0.747 35 L CB -0.487 41.507 42.059 -0.110 0.000 0.896 35 L HN 0.156 nan 8.230 nan 0.000 0.432 36 R N -0.190 120.275 120.500 -0.059 0.000 2.189 36 R HA -0.086 4.308 4.340 0.090 0.000 0.218 36 R C 1.161 177.454 176.300 -0.012 0.000 1.074 36 R CA 1.140 57.228 56.100 -0.020 0.000 0.991 36 R CB -0.175 30.127 30.300 0.002 0.000 0.883 36 R HN 0.440 nan 8.270 nan 0.000 0.457 37 N N -0.464 118.206 118.700 -0.049 0.000 2.205 37 N HA 0.125 4.919 4.740 0.090 0.000 0.201 37 N C -0.644 174.817 175.510 -0.082 0.000 1.128 37 N CA -0.086 52.930 53.050 -0.058 0.000 0.867 37 N CB 0.613 39.052 38.487 -0.081 0.000 0.996 37 N HN -0.041 nan 8.380 nan 0.000 0.503 38 L N 1.067 122.246 121.223 -0.073 0.000 2.313 38 L HA 0.153 4.547 4.340 0.090 0.000 0.282 38 L C 0.082 177.042 176.870 0.150 0.000 1.092 38 L CA -0.531 54.329 54.840 0.032 0.000 0.831 38 L CB 0.505 42.537 42.059 -0.045 0.000 1.159 38 L HN 0.091 nan 8.230 nan 0.000 0.442 39 D N 2.058 122.598 120.400 0.234 0.000 2.368 39 D HA -0.051 4.643 4.640 0.090 0.000 0.268 39 D C 1.239 177.594 176.300 0.092 0.000 1.298 39 D CA 0.090 54.159 54.000 0.114 0.000 0.938 39 D CB 1.055 41.878 40.800 0.038 0.000 1.101 39 D HN 0.577 nan 8.370 nan 0.000 0.509 40 S N 3.778 119.513 115.700 0.059 0.000 2.515 40 S HA -0.081 4.443 4.470 0.090 0.000 0.231 40 S C 1.593 176.189 174.600 -0.007 0.000 0.987 40 S CA 0.244 58.472 58.200 0.047 0.000 0.936 40 S CB 0.019 63.242 63.200 0.038 0.000 0.766 40 S HN 0.496 nan 8.310 nan 0.000 0.528 41 R N 0.551 121.026 120.500 -0.041 0.000 2.235 41 R HA 0.180 4.574 4.340 0.090 0.000 0.213 41 R C 2.464 178.680 176.300 -0.139 0.000 1.059 41 R CA 1.034 57.092 56.100 -0.070 0.000 0.997 41 R CB -0.116 30.145 30.300 -0.064 0.000 0.884 41 R HN 0.452 nan 8.270 nan 0.000 0.462 42 R N -0.793 119.560 120.500 -0.245 0.000 2.225 42 R HA 0.155 4.550 4.340 0.090 0.000 0.194 42 R C -0.591 175.353 176.300 -0.594 0.000 0.949 42 R CA 0.211 55.998 56.100 -0.521 0.000 1.088 42 R CB 0.675 30.464 30.300 -0.851 0.000 1.106 42 R HN -0.097 nan 8.270 nan 0.000 0.566 43 F N 0.555 120.508 119.950 0.006 0.000 2.520 43 F HA 0.287 4.868 4.527 0.090 0.000 0.322 43 F C -0.562 175.244 175.800 0.012 0.000 1.103 43 F CA -1.732 56.276 58.000 0.013 0.000 0.926 43 F CB 1.635 40.644 39.000 0.015 0.000 1.154 43 F HN -0.153 nan 8.300 nan 0.000 0.453 44 D N 2.764 123.289 120.400 0.208 0.000 2.428 44 D HA 0.432 5.126 4.640 0.090 0.000 0.221 44 D C -1.157 175.213 176.300 0.116 0.000 1.123 44 D CA -0.052 54.021 54.000 0.123 0.000 0.869 44 D CB 0.820 41.672 40.800 0.087 0.000 1.032 44 D HN 0.205 nan 8.370 nan 0.000 0.506 45 V N 5.425 125.396 119.914 0.095 0.000 2.483 45 V HA 0.488 4.662 4.120 0.090 0.000 0.295 45 V C 0.565 176.689 176.094 0.051 0.000 1.035 45 V CA -0.863 61.477 62.300 0.066 0.000 0.896 45 V CB 1.287 33.137 31.823 0.044 0.000 0.986 45 V HN 0.519 nan 8.190 nan 0.000 0.447 46 I N 1.442 122.042 120.570 0.050 0.000 2.892 46 I HA 1.020 5.244 4.170 0.090 0.000 0.306 46 I C -0.352 175.799 176.117 0.056 0.000 1.078 46 I CA -1.009 60.322 61.300 0.052 0.000 1.032 46 I CB 2.412 40.447 38.000 0.058 0.000 1.229 46 I HN 0.609 nan 8.210 nan 0.000 0.435 47 A N 4.294 127.156 122.820 0.070 0.000 2.318 47 A HA 0.755 5.130 4.320 0.090 0.000 0.317 47 A C -0.983 176.648 177.584 0.077 0.000 1.159 47 A CA -0.559 51.551 52.037 0.121 0.000 0.799 47 A CB 1.439 20.538 19.000 0.166 0.000 1.194 47 A HN 0.547 nan 8.150 nan 0.000 0.479 48 V N 2.389 122.295 119.914 -0.014 0.000 2.407 48 V HA 0.644 4.818 4.120 0.090 0.000 0.291 48 V C 0.705 176.376 176.094 -0.705 0.000 1.018 48 V CA -0.252 61.904 62.300 -0.241 0.000 0.842 48 V CB 1.668 33.346 31.823 -0.241 0.000 0.996 48 V HN 1.123 nan 8.190 nan 0.000 0.426 49 G N 4.870 113.214 108.800 -0.761 0.000 2.348 49 G HA2 0.693 4.707 3.960 0.090 0.000 0.312 49 G HA3 0.693 4.707 3.960 0.090 0.000 0.312 49 G C -0.571 173.953 174.900 -0.627 0.000 1.126 49 G CA -0.569 43.871 45.100 -1.100 0.000 0.865 49 G HN 0.641 nan 8.290 nan 0.000 0.474 50 I N 2.554 122.762 120.570 -0.603 0.000 2.315 50 I HA 0.187 4.412 4.170 0.090 0.000 0.291 50 I C 1.181 177.187 176.117 -0.184 0.000 1.006 50 I CA -0.665 60.414 61.300 -0.367 0.000 1.265 50 I CB 1.378 39.143 38.000 -0.392 0.000 1.387 50 I HN 0.569 nan 8.210 nan 0.000 0.475 51 T N 3.265 117.767 114.554 -0.087 0.000 2.856 51 T HA 0.162 4.566 4.350 0.090 0.000 0.306 51 T C -1.642 173.050 174.700 -0.013 0.000 1.062 51 T CA -1.263 60.814 62.100 -0.039 0.000 1.083 51 T CB 0.847 69.711 68.868 -0.007 0.000 0.984 51 T HN 0.326 nan 8.240 nan 0.000 0.542 52 P HA -0.149 nan 4.420 nan 0.000 0.217 52 P C 1.657 178.971 177.300 0.023 0.000 1.158 52 P CA 1.871 64.980 63.100 0.015 0.000 0.887 52 P CB -0.396 31.316 31.700 0.019 0.000 0.792 53 A N -1.493 121.341 122.820 0.023 0.000 2.125 53 A HA 0.201 4.576 4.320 0.090 0.000 0.219 53 A C 1.780 179.388 177.584 0.040 0.000 1.156 53 A CA 1.565 53.619 52.037 0.027 0.000 0.671 53 A CB -1.334 17.680 19.000 0.023 0.000 0.794 53 A HN 0.319 nan 8.150 nan 0.000 0.459 54 G N -1.780 107.051 108.800 0.051 0.000 2.148 54 G HA2 -0.169 3.845 3.960 0.090 0.000 0.203 54 G HA3 -0.169 3.845 3.960 0.090 0.000 0.203 54 G C 0.225 175.231 174.900 0.177 0.000 0.993 54 G CA 0.200 45.357 45.100 0.096 0.000 0.661 54 G HN 0.658 nan 8.290 nan 0.000 0.518 55 S N 0.094 115.874 115.700 0.133 0.000 2.565 55 S HA 0.499 5.023 4.470 0.090 0.000 0.276 55 S C -0.219 174.547 174.600 0.277 0.000 1.326 55 S CA -0.181 58.125 58.200 0.178 0.000 1.045 55 S CB 0.570 63.821 63.200 0.084 0.000 0.918 55 S HN 0.311 nan 8.310 nan 0.000 0.505 56 W N 2.480 123.740 121.300 -0.067 0.000 2.387 56 W HA 0.488 5.202 4.660 0.090 0.000 0.310 56 W C -0.695 175.778 176.519 -0.077 0.000 1.181 56 W CA -0.855 56.439 57.345 -0.086 0.000 1.333 56 W CB -0.038 29.378 29.460 -0.073 0.000 1.286 56 W HN 0.195 nan 8.180 nan 0.000 0.455 57 V N 5.826 125.768 119.914 0.046 0.000 2.448 57 V HA 0.356 4.530 4.120 0.090 0.000 0.295 57 V C 0.246 176.324 176.094 -0.026 0.000 1.025 57 V CA -1.237 61.070 62.300 0.013 0.000 0.859 57 V CB 1.419 33.233 31.823 -0.015 0.000 0.988 57 V HN 0.285 nan 8.190 nan 0.000 0.431 58 L N 3.567 124.798 121.223 0.015 0.000 2.439 58 L HA 0.495 4.889 4.340 0.090 0.000 0.269 58 L C 0.489 177.369 176.870 0.017 0.000 1.179 58 L CA 0.586 55.436 54.840 0.016 0.000 0.828 58 L CB 1.335 43.417 42.059 0.038 0.000 1.106 58 L HN 0.721 nan 8.230 nan 0.000 0.467 59 T N 0.364 114.941 114.554 0.037 0.000 2.900 59 T HA 0.138 4.542 4.350 0.090 0.000 0.303 59 T C -1.012 173.730 174.700 0.070 0.000 1.142 59 T CA -0.740 61.398 62.100 0.063 0.000 1.007 59 T CB 1.524 70.459 68.868 0.111 0.000 1.156 59 T HN 0.565 nan 8.240 nan 0.000 0.490 60 D N 2.232 122.667 120.400 0.058 0.000 2.451 60 D HA 0.173 4.867 4.640 0.090 0.000 0.254 60 D C 0.991 177.319 176.300 0.047 0.000 1.204 60 D CA 0.164 54.191 54.000 0.044 0.000 0.896 60 D CB 0.964 41.784 40.800 0.033 0.000 1.136 60 D HN 0.653 nan 8.370 nan 0.000 0.499 61 A N 4.605 127.448 122.820 0.039 0.000 2.255 61 A HA -0.060 4.314 4.320 0.090 0.000 0.206 61 A C 0.831 178.419 177.584 0.007 0.000 1.193 61 A CA -0.102 51.952 52.037 0.028 0.000 0.794 61 A CB -0.496 18.520 19.000 0.027 0.000 0.794 61 A HN 0.769 nan 8.150 nan 0.000 0.481 98 S N 0.093 115.757 115.700 -0.061 0.000 2.485 98 S HA 0.931 5.455 4.470 0.090 0.000 0.312 98 S C -0.254 174.290 174.600 -0.093 0.000 1.102 98 S CA 0.458 58.617 58.200 -0.069 0.000 1.066 98 S CB -0.702 nan 63.200 nan 0.000 1.102 98 S HN 2.401 nan 8.310 nan 0.000 0.519 99 L N 2.472 123.618 121.223 -0.129 0.000 2.352 99 L HA 0.977 5.371 4.340 0.090 0.000 0.269 99 L C -2.161 174.582 176.870 -0.211 0.000 1.034 99 L CA -2.212 52.509 54.840 -0.198 0.000 0.806 99 L CB -0.484 41.412 42.059 -0.272 0.000 1.244 99 L HN 0.536 nan 8.230 nan 0.000 0.447 100 P HA 0.365 nan 4.420 nan 0.000 0.270 100 P C -2.548 174.610 177.300 -0.236 0.000 1.223 100 P CA -1.153 61.822 63.100 -0.208 0.000 0.785 100 P CB -0.441 31.154 31.700 -0.175 0.000 0.923 101 P HA 0.011 nan 4.420 nan 0.000 0.258 101 P C 1.004 178.262 177.300 -0.071 0.000 1.172 101 P CA 1.614 64.670 63.100 -0.072 0.000 0.762 101 P CB -0.160 31.532 31.700 -0.014 0.000 0.764 102 G N 3.174 111.923 108.800 -0.085 0.000 2.225 102 G HA2 -0.351 3.663 3.960 0.090 0.000 0.254 102 G HA3 -0.351 3.663 3.960 0.090 0.000 0.254 102 G C 1.151 175.979 174.900 -0.120 0.000 0.988 102 G CA 0.423 45.502 45.100 -0.035 0.000 0.625 102 G HN 0.664 nan 8.290 nan 0.000 0.527 103 A N 0.465 123.017 122.820 -0.446 0.000 1.930 103 A HA 0.437 4.811 4.320 0.090 0.000 0.215 103 A C 2.759 180.035 177.584 -0.512 0.000 1.176 103 A CA 2.068 53.537 52.037 -0.947 0.000 0.632 103 A CB -0.964 16.926 19.000 -1.851 0.000 0.819 103 A HN 1.591 nan 8.150 nan 0.000 0.445 104 G N 0.159 108.758 108.800 -0.336 0.000 2.446 104 G HA2 -0.232 3.783 3.960 0.090 0.000 0.217 104 G HA3 -0.232 3.783 3.960 0.090 0.000 0.217 104 G C 1.327 176.157 174.900 -0.116 0.000 1.168 104 G CA 1.306 46.285 45.100 -0.200 0.000 0.771 104 G HN 0.579 nan 8.290 nan 0.000 0.551 105 E N 0.043 120.194 120.200 -0.082 0.000 2.106 105 E HA -0.008 4.396 4.350 0.090 0.000 0.192 105 E C 2.643 179.246 176.600 0.005 0.000 0.984 105 E CA 0.594 56.977 56.400 -0.029 0.000 0.806 105 E CB -0.379 29.313 29.700 -0.013 0.000 0.750 105 E HN 0.274 nan 8.360 nan 0.000 0.458 106 V N 0.928 120.859 119.914 0.028 0.000 2.307 106 V HA -0.228 3.946 4.120 0.090 0.000 0.245 106 V C 2.168 178.316 176.094 0.092 0.000 1.045 106 V CA 1.509 63.873 62.300 0.106 0.000 1.024 106 V CB -0.419 31.563 31.823 0.266 0.000 0.651 106 V HN 0.262 nan 8.190 nan 0.000 0.449 107 L N 0.427 121.675 121.223 0.041 0.000 2.083 107 L HA -0.191 4.203 4.340 0.090 0.000 0.209 107 L C 2.675 179.562 176.870 0.028 0.000 1.083 107 L CA 2.022 56.887 54.840 0.041 0.000 0.752 107 L CB -0.768 41.273 42.059 -0.029 0.000 0.899 107 L HN 0.580 nan 8.230 nan 0.000 0.433 108 E N 0.179 120.382 120.200 0.005 0.000 2.268 108 E HA -0.183 4.222 4.350 0.090 0.000 0.195 108 E C 1.814 178.429 176.600 0.024 0.000 0.995 108 E CA 1.308 57.713 56.400 0.008 0.000 0.836 108 E CB -0.190 29.507 29.700 -0.005 0.000 0.763 108 E HN 0.462 nan 8.360 nan 0.000 0.491 109 S N 0.447 116.167 115.700 0.035 0.000 2.631 109 S HA 0.156 4.680 4.470 0.090 0.000 0.217 109 S C 0.557 175.190 174.600 0.054 0.000 0.958 109 S CA -0.132 58.093 58.200 0.042 0.000 0.920 109 S CB -0.058 63.168 63.200 0.044 0.000 0.776 109 S HN 0.325 nan 8.310 nan 0.000 0.517 110 V N -2.754 117.196 119.914 0.060 0.000 3.078 110 V HA 0.586 4.760 4.120 0.090 0.000 0.311 110 V C -0.429 175.704 176.094 0.065 0.000 1.138 110 V CA -0.855 61.487 62.300 0.070 0.000 1.007 110 V CB 1.862 33.737 31.823 0.086 0.000 1.045 110 V HN 0.026 nan 8.190 nan 0.000 0.432 111 D N 0.710 121.151 120.400 0.068 0.000 2.338 111 D HA 0.222 4.916 4.640 0.090 0.000 0.208 111 D C 0.254 176.591 176.300 0.061 0.000 0.997 111 D CA 1.351 55.388 54.000 0.062 0.000 0.880 111 D CB 1.835 42.675 40.800 0.067 0.000 0.980 111 D HN 0.436 nan 8.370 nan 0.000 0.509 112 V N 0.847 120.800 119.914 0.066 0.000 2.932 112 V HA 0.317 4.492 4.120 0.090 0.000 0.307 112 V C -1.441 174.698 176.094 0.074 0.000 1.147 112 V CA -0.710 61.624 62.300 0.056 0.000 0.951 112 V CB 2.597 34.430 31.823 0.016 0.000 1.031 112 V HN -0.250 nan 8.190 nan 0.000 0.426 113 V N 6.075 126.047 119.914 0.096 0.000 2.483 113 V HA 0.498 4.672 4.120 0.090 0.000 0.295 113 V C -0.560 175.585 176.094 0.085 0.000 1.035 113 V CA -0.319 62.048 62.300 0.111 0.000 0.896 113 V CB 1.640 33.543 31.823 0.133 0.000 0.986 113 V HN 0.763 nan 8.190 nan 0.000 0.447 114 F N 7.630 127.552 119.950 -0.047 0.000 2.307 114 F HA 0.500 5.082 4.527 0.091 0.000 0.369 114 F C -2.197 173.521 175.800 -0.138 0.000 1.076 114 F CA -2.286 55.647 58.000 -0.113 0.000 1.149 114 F CB 1.644 40.535 39.000 -0.182 0.000 1.410 114 F HN 0.353 nan 8.300 nan 0.000 0.481 115 P HA 0.169 nan 4.420 nan 0.000 0.292 115 P C -0.938 176.372 177.300 0.016 0.000 1.283 115 P CA -0.309 62.808 63.100 0.027 0.000 0.835 115 P CB 2.464 34.139 31.700 -0.042 0.000 1.017 116 V N 4.804 124.729 119.914 0.018 0.000 2.353 116 V HA 0.037 4.211 4.120 0.090 0.000 0.264 116 V C 0.791 176.934 176.094 0.081 0.000 1.049 116 V CA -0.222 62.097 62.300 0.032 0.000 0.896 116 V CB 0.268 32.136 31.823 0.076 0.000 1.025 116 V HN 0.377 nan 8.190 nan 0.000 0.475 117 L N 6.447 127.730 121.223 0.099 0.000 2.583 117 L HA 0.386 4.781 4.340 0.090 0.000 0.239 117 L C 0.177 177.155 176.870 0.180 0.000 1.347 117 L CA 0.628 55.532 54.840 0.107 0.000 1.246 117 L CB -1.701 40.417 42.059 0.099 0.000 1.496 117 L HN 0.633 nan 8.230 nan 0.000 0.413 118 H N -0.817 118.290 119.070 0.061 0.000 3.046 118 H HA 0.676 5.286 4.556 0.089 0.000 0.363 118 H C -0.844 174.521 175.328 0.062 0.000 1.203 118 H CA -0.106 55.985 56.048 0.071 0.000 1.169 118 H CB 2.387 32.200 29.762 0.084 0.000 1.851 118 H HN 0.351 nan 8.280 nan 0.000 0.546 119 G N 1.982 110.577 108.800 -0.341 0.000 2.788 119 G HA2 0.310 4.325 3.960 0.090 0.000 0.293 119 G HA3 0.310 4.325 3.960 0.090 0.000 0.293 119 G C -2.310 172.450 174.900 -0.234 0.000 1.392 119 G CA -1.252 43.771 45.100 -0.129 0.000 0.810 119 G HN 0.332 nan 8.290 nan 0.000 0.508 120 P HA -0.040 nan 4.420 nan 0.000 0.221 120 P C 0.285 177.286 177.300 -0.499 0.000 1.145 120 P CA 1.211 64.117 63.100 -0.322 0.000 0.795 120 P CB 0.007 31.443 31.700 -0.439 0.000 0.775 121 Y N -1.957 118.284 120.300 -0.099 0.000 2.507 121 Y HA 0.444 5.047 4.550 0.090 0.000 0.254 121 Y C 1.642 177.473 175.900 -0.115 0.000 1.171 121 Y CA 0.333 58.389 58.100 -0.074 0.000 1.238 121 Y CB 0.294 38.729 38.460 -0.042 0.000 1.148 121 Y HN -0.022 nan 8.280 nan 0.000 0.525 122 G N 0.494 109.175 108.800 -0.199 0.000 2.341 122 G HA2 -0.153 3.861 3.960 0.090 0.000 0.196 122 G HA3 -0.153 3.861 3.960 0.090 0.000 0.196 122 G C -1.004 173.679 174.900 -0.361 0.000 1.231 122 G CA -0.904 44.045 45.100 -0.251 0.000 1.155 122 G HN 0.121 nan 8.290 nan 0.000 0.529 123 E N 0.888 121.055 120.200 -0.055 0.000 2.442 123 E HA 0.380 4.784 4.350 0.090 0.000 0.262 123 E C -0.896 175.699 176.600 -0.009 0.000 1.004 123 E CA 0.591 57.007 56.400 0.027 0.000 0.928 123 E CB 1.232 30.980 29.700 0.080 0.000 0.937 123 E HN 0.521 nan 8.360 nan 0.000 0.446 124 D N 1.578 121.987 120.400 0.015 0.000 2.365 124 D HA 0.203 4.897 4.640 0.090 0.000 0.235 124 D C -0.000 176.311 176.300 0.018 0.000 1.368 124 D CA -0.609 53.396 54.000 0.008 0.000 1.001 124 D CB 0.920 41.717 40.800 -0.005 0.000 1.364 124 D HN 0.484 nan 8.370 nan 0.000 0.577 125 G N 1.890 110.696 108.800 0.011 0.000 3.284 125 G HA2 -0.011 4.003 3.960 0.090 0.000 0.236 125 G HA3 -0.011 4.003 3.960 0.090 0.000 0.236 125 G C 1.221 176.110 174.900 -0.019 0.000 1.158 125 G CA 0.243 45.345 45.100 0.004 0.000 0.774 125 G HN 0.502 nan 8.290 nan 0.000 0.545 126 T N 1.114 115.659 114.554 -0.015 0.000 2.624 126 T HA -0.243 4.161 4.350 0.090 0.000 0.268 126 T C 2.174 176.855 174.700 -0.032 0.000 1.041 126 T CA 1.217 63.307 62.100 -0.017 0.000 1.159 126 T CB -0.175 68.692 68.868 -0.002 0.000 0.863 126 T HN 0.322 nan 8.240 nan 0.000 0.434 127 I N 0.751 121.296 120.570 -0.041 0.000 2.530 127 I HA -0.235 3.989 4.170 0.090 0.000 0.257 127 I C 2.504 178.522 176.117 -0.165 0.000 1.179 127 I CA 1.319 62.587 61.300 -0.053 0.000 1.440 127 I CB -0.228 37.737 38.000 -0.058 0.000 1.087 127 I HN 0.402 nan 8.210 nan 0.000 0.440 128 Q N 0.074 119.743 119.800 -0.219 0.000 2.135 128 Q HA -0.191 4.203 4.340 0.090 0.000 0.204 128 Q C 2.141 178.003 176.000 -0.231 0.000 0.981 128 Q CA 1.628 57.201 55.803 -0.384 0.000 0.856 128 Q CB -0.394 28.254 28.738 -0.150 0.000 0.902 128 Q HN 0.686 nan 8.270 nan 0.000 0.425 129 G N 1.019 109.757 108.800 -0.104 0.000 2.408 129 G HA2 -0.221 3.794 3.960 0.090 0.000 0.217 129 G HA3 -0.221 3.794 3.960 0.090 0.000 0.217 129 G C 1.377 176.246 174.900 -0.052 0.000 1.150 129 G CA 0.289 45.358 45.100 -0.052 0.000 0.776 129 G HN 0.260 nan 8.290 nan 0.000 0.542 130 L N 0.040 121.229 121.223 -0.057 0.000 1.994 130 L HA -0.003 4.391 4.340 0.090 0.000 0.208 130 L C 2.849 179.687 176.870 -0.053 0.000 1.071 130 L CA 1.139 55.955 54.840 -0.040 0.000 0.745 130 L CB -0.188 41.876 42.059 0.008 0.000 0.892 130 L HN 0.202 nan 8.230 nan 0.000 0.431 131 L N -0.521 120.638 121.223 -0.106 0.000 2.083 131 L HA -0.204 4.190 4.340 0.090 0.000 0.209 131 L C 2.686 179.565 176.870 0.015 0.000 1.083 131 L CA 1.086 55.872 54.840 -0.091 0.000 0.752 131 L CB -0.760 41.106 42.059 -0.320 0.000 0.899 131 L HN 0.313 nan 8.230 nan 0.000 0.433 132 E N 0.073 120.286 120.200 0.023 0.000 2.110 132 E HA -0.225 4.179 4.350 0.090 0.000 0.193 132 E C 2.244 178.871 176.600 0.044 0.000 0.988 132 E CA 1.171 57.630 56.400 0.099 0.000 0.804 132 E CB -0.196 29.556 29.700 0.087 0.000 0.745 132 E HN 0.321 nan 8.360 nan 0.000 0.458 133 L N 0.494 121.722 121.223 0.008 0.000 2.109 133 L HA -0.031 4.363 4.340 0.090 0.000 0.207 133 L C 2.205 179.068 176.870 -0.010 0.000 1.086 133 L CA 1.386 56.223 54.840 -0.006 0.000 0.760 133 L CB -0.494 41.552 42.059 -0.022 0.000 0.910 133 L HN 0.009 nan 8.230 nan 0.000 0.437 134 A N -1.342 121.470 122.820 -0.013 0.000 2.123 134 A HA 0.330 4.704 4.320 0.090 0.000 0.214 134 A C 1.677 179.264 177.584 0.005 0.000 1.152 134 A CA 0.749 52.774 52.037 -0.021 0.000 0.728 134 A CB -0.655 18.321 19.000 -0.040 0.000 0.814 134 A HN 0.572 nan 8.150 nan 0.000 0.464 135 G N -1.309 107.508 108.800 0.030 0.000 2.149 135 G HA2 -0.151 3.864 3.960 0.090 0.000 0.235 135 G HA3 -0.151 3.864 3.960 0.090 0.000 0.235 135 G C -0.032 174.901 174.900 0.056 0.000 1.018 135 G CA 0.139 45.263 45.100 0.040 0.000 0.728 135 G HN 0.852 nan 8.290 nan 0.000 0.508 136 V N 1.210 121.176 119.914 0.087 0.000 2.394 136 V HA 0.501 4.675 4.120 0.090 0.000 0.282 136 V C -1.481 174.719 176.094 0.177 0.000 1.031 136 V CA -1.761 60.603 62.300 0.107 0.000 0.881 136 V CB 1.694 33.578 31.823 0.103 0.000 0.982 136 V HN 0.161 nan 8.190 nan 0.000 0.451 137 P HA 0.315 nan 4.420 nan 0.000 0.269 137 P C -1.351 176.023 177.300 0.123 0.000 1.209 137 P CA 0.132 63.262 63.100 0.051 0.000 0.776 137 P CB 0.187 31.883 31.700 -0.008 0.000 0.876 138 Y N -1.558 118.703 120.300 -0.065 0.000 2.592 138 Y HA 0.537 5.143 4.550 0.092 0.000 0.334 138 Y C -1.265 174.521 175.900 -0.190 0.000 1.136 138 Y CA -1.690 56.341 58.100 -0.115 0.000 1.042 138 Y CB 0.411 38.826 38.460 -0.074 0.000 1.325 138 Y HN -0.001 nan 8.280 nan 0.000 0.457 139 V N 3.109 122.861 119.914 -0.270 0.000 2.446 139 V HA 0.676 4.850 4.120 0.090 0.000 0.276 139 V C 0.527 176.522 176.094 -0.165 0.000 1.030 139 V CA 1.087 63.129 62.300 -0.430 0.000 1.033 139 V CB -0.017 31.196 31.823 -1.016 0.000 0.993 139 V HN 1.222 nan 8.190 nan 0.000 0.477 140 G N 3.184 111.898 108.800 -0.143 0.000 2.355 140 G HA2 0.496 4.510 3.960 0.090 0.000 0.296 140 G HA3 0.496 4.510 3.960 0.090 0.000 0.296 140 G C 0.228 175.125 174.900 -0.005 0.000 1.507 140 G CA -0.066 45.059 45.100 0.041 0.000 0.823 140 G HN 0.797 nan 8.290 nan 0.000 0.569 141 A N -0.732 122.112 122.820 0.040 0.000 2.070 141 A HA 0.528 4.902 4.320 0.090 0.000 0.220 141 A C 1.854 179.430 177.584 -0.014 0.000 1.159 141 A CA 2.191 54.222 52.037 -0.011 0.000 0.656 141 A CB -0.824 18.155 19.000 -0.034 0.000 0.800 141 A HN 2.893 nan 8.150 nan 0.000 0.453 142 G N -2.900 105.944 108.800 0.074 0.000 2.663 142 G HA2 -0.002 4.013 3.960 0.090 0.000 0.686 142 G HA3 -0.002 4.013 3.960 0.090 0.000 0.686 142 G C 0.401 175.349 174.900 0.080 0.000 1.246 142 G CA -0.417 44.749 45.100 0.110 0.000 0.795 142 G HN 0.678 nan 8.290 nan 0.000 0.627 143 V N 0.741 120.707 119.914 0.087 0.000 2.282 143 V HA -0.206 3.968 4.120 0.090 0.000 0.249 143 V C 2.918 179.007 176.094 -0.009 0.000 1.057 143 V CA 2.762 65.080 62.300 0.030 0.000 1.032 143 V CB -0.743 31.095 31.823 0.024 0.000 0.645 143 V HN 0.749 nan 8.190 nan 0.000 0.447 144 L N 0.367 121.580 121.223 -0.017 0.000 2.044 144 L HA 0.006 4.401 4.340 0.090 0.000 0.205 144 L C 2.482 179.316 176.870 -0.060 0.000 1.075 144 L CA 2.270 57.083 54.840 -0.045 0.000 0.747 144 L CB -0.992 41.044 42.059 -0.039 0.000 0.903 144 L HN 0.230 nan 8.230 nan 0.000 0.435 145 A N -1.811 120.973 122.820 -0.060 0.000 1.933 145 A HA -0.186 4.188 4.320 0.090 0.000 0.218 145 A C 2.419 179.961 177.584 -0.071 0.000 1.175 145 A CA 2.005 53.990 52.037 -0.086 0.000 0.628 145 A CB -0.836 18.086 19.000 -0.130 0.000 0.814 145 A HN 0.492 nan 8.150 nan 0.000 0.444 146 S N -0.458 115.214 115.700 -0.047 0.000 2.383 146 S HA 0.035 4.559 4.470 0.090 0.000 0.227 146 S C 2.309 176.883 174.600 -0.043 0.000 1.026 146 S CA 1.014 59.195 58.200 -0.032 0.000 0.981 146 S CB -0.377 62.819 63.200 -0.006 0.000 0.818 146 S HN 0.783 nan 8.310 nan 0.000 0.472 147 A N 1.143 123.927 122.820 -0.059 0.000 1.877 147 A HA -0.053 4.322 4.320 0.090 0.000 0.216 147 A C 2.318 179.837 177.584 -0.108 0.000 1.186 147 A CA 1.512 53.498 52.037 -0.086 0.000 0.620 147 A CB -0.961 17.974 19.000 -0.109 0.000 0.822 147 A HN 0.330 nan 8.150 nan 0.000 0.443 148 V N -0.004 119.845 119.914 -0.109 0.000 2.233 148 V HA -0.219 3.955 4.120 0.090 0.000 0.247 148 V C 2.863 178.941 176.094 -0.026 0.000 1.050 148 V CA 2.154 64.408 62.300 -0.078 0.000 1.010 148 V CB -1.540 30.256 31.823 -0.045 0.000 0.637 148 V HN 0.615 nan 8.190 nan 0.000 0.444 149 G N -0.611 108.167 108.800 -0.037 0.000 2.475 149 G HA2 -0.321 3.693 3.960 0.090 0.000 0.220 149 G HA3 -0.321 3.693 3.960 0.090 0.000 0.220 149 G C 1.712 176.603 174.900 -0.016 0.000 1.125 149 G CA 1.925 47.008 45.100 -0.028 0.000 0.755 149 G HN 0.556 nan 8.290 nan 0.000 0.565 150 M N -0.095 119.493 119.600 -0.020 0.000 2.476 150 M HA 0.224 4.758 4.480 0.090 0.000 0.262 150 M C 1.077 177.376 176.300 -0.002 0.000 1.079 150 M CA 1.466 56.759 55.300 -0.012 0.000 1.104 150 M CB -0.275 32.314 32.600 -0.019 0.000 1.409 150 M HN 0.193 nan 8.290 nan 0.000 0.467 151 D N -0.039 120.368 120.400 0.011 0.000 2.427 151 D HA 0.286 4.980 4.640 0.090 0.000 0.226 151 D C 0.592 176.933 176.300 0.068 0.000 1.076 151 D CA -0.269 53.764 54.000 0.056 0.000 0.849 151 D CB 1.002 41.855 40.800 0.088 0.000 1.052 151 D HN 0.430 nan 8.370 nan 0.000 0.515 152 K N 2.259 122.670 120.400 0.019 0.000 2.063 152 K HA -0.191 4.183 4.320 0.090 0.000 0.208 152 K C 1.645 178.197 176.600 -0.080 0.000 1.048 152 K CA 1.150 57.408 56.287 -0.049 0.000 0.928 152 K CB 0.238 32.686 32.500 -0.086 0.000 0.713 152 K HN 0.530 nan 8.250 nan 0.000 0.442 153 E N 0.290 120.486 120.200 -0.006 0.000 2.023 153 E HA -0.217 4.187 4.350 0.090 0.000 0.196 153 E C 1.838 178.433 176.600 -0.009 0.000 1.003 153 E CA 1.432 57.827 56.400 -0.010 0.000 0.809 153 E CB -0.118 29.611 29.700 0.048 0.000 0.755 153 E HN 0.215 nan 8.360 nan 0.000 0.449 154 F N 0.973 120.915 119.950 -0.012 0.000 2.134 154 F HA -0.169 4.409 4.527 0.086 0.000 0.299 154 F C 2.705 178.493 175.800 -0.019 0.000 1.097 154 F CA 1.659 59.657 58.000 -0.005 0.000 1.264 154 F CB -0.572 38.424 39.000 -0.008 0.000 1.001 154 F HN 0.088 nan 8.300 nan 0.000 0.479 155 T N -0.152 114.483 114.554 0.135 0.000 2.652 155 T HA -0.212 4.192 4.350 0.090 0.000 0.267 155 T C 1.968 176.668 174.700 0.000 0.000 1.039 155 T CA 1.603 63.730 62.100 0.044 0.000 1.153 155 T CB -0.237 68.631 68.868 -0.000 0.000 0.863 155 T HN 0.163 nan 8.240 nan 0.000 0.428 156 K N 0.851 121.214 120.400 -0.061 0.000 2.057 156 K HA -0.052 4.322 4.320 0.090 0.000 0.207 156 K C 2.486 179.106 176.600 0.033 0.000 1.049 156 K CA 1.092 57.333 56.287 -0.077 0.000 0.931 156 K CB -0.073 32.222 32.500 -0.341 0.000 0.714 156 K HN 0.239 nan 8.250 nan 0.000 0.440 157 K N 0.838 121.259 120.400 0.035 0.000 2.032 157 K HA -0.149 4.225 4.320 0.090 0.000 0.209 157 K C 2.166 178.781 176.600 0.025 0.000 1.048 157 K CA 1.375 57.678 56.287 0.026 0.000 0.927 157 K CB -0.242 32.209 32.500 -0.081 0.000 0.712 157 K HN 0.117 nan 8.250 nan 0.000 0.441 158 L N 0.893 122.137 121.223 0.035 0.000 2.056 158 L HA -0.191 4.203 4.340 0.090 0.000 0.207 158 L C 2.433 179.328 176.870 0.040 0.000 1.078 158 L CA 0.938 55.805 54.840 0.045 0.000 0.749 158 L CB -0.458 41.639 42.059 0.064 0.000 0.901 158 L HN 0.176 nan 8.230 nan 0.000 0.433 159 L N -0.249 120.995 121.223 0.036 0.000 1.970 159 L HA -0.245 4.149 4.340 0.090 0.000 0.212 159 L C 2.916 179.815 176.870 0.048 0.000 1.071 159 L CA 1.470 56.333 54.840 0.038 0.000 0.751 159 L CB -0.812 41.261 42.059 0.023 0.000 0.889 159 L HN 0.254 nan 8.230 nan 0.000 0.432 160 A N -0.094 122.760 122.820 0.055 0.000 1.908 160 A HA -0.207 4.167 4.320 0.090 0.000 0.218 160 A C 2.509 180.120 177.584 0.045 0.000 1.181 160 A CA 1.790 53.863 52.037 0.060 0.000 0.627 160 A CB -0.816 18.231 19.000 0.078 0.000 0.818 160 A HN 0.443 nan 8.150 nan 0.000 0.445 161 A N -0.563 122.280 122.820 0.038 0.000 2.032 161 A HA -0.181 4.193 4.320 0.090 0.000 0.221 161 A C 1.474 179.079 177.584 0.034 0.000 1.165 161 A CA 1.905 53.960 52.037 0.030 0.000 0.645 161 A CB -0.413 18.603 19.000 0.026 0.000 0.807 161 A HN 0.407 nan 8.150 nan 0.000 0.453 162 D N -1.446 118.978 120.400 0.041 0.000 2.325 162 D HA 0.319 5.014 4.640 0.090 0.000 0.225 162 D C 1.227 177.556 176.300 0.048 0.000 1.096 162 D CA 0.918 54.945 54.000 0.045 0.000 0.844 162 D CB -0.071 40.760 40.800 0.052 0.000 0.925 162 D HN 0.539 nan 8.370 nan 0.000 0.513 163 G N 0.794 109.622 108.800 0.046 0.000 2.160 163 G HA2 -0.290 3.725 3.960 0.090 0.000 0.251 163 G HA3 -0.290 3.725 3.960 0.090 0.000 0.251 163 G C 0.243 175.178 174.900 0.058 0.000 1.008 163 G CA 0.003 45.132 45.100 0.047 0.000 0.724 163 G HN 0.339 nan 8.290 nan 0.000 0.514 164 L N 0.609 121.871 121.223 0.065 0.000 2.379 164 L HA 0.492 4.886 4.340 0.090 0.000 0.269 164 L C -1.768 175.151 176.870 0.081 0.000 1.084 164 L CA -2.287 52.601 54.840 0.080 0.000 0.802 164 L CB 1.135 43.242 42.059 0.081 0.000 1.175 164 L HN -0.100 nan 8.230 nan 0.000 0.448 165 P HA 0.158 nan 4.420 nan 0.000 0.281 165 P C -0.940 176.414 177.300 0.091 0.000 1.286 165 P CA -0.195 62.964 63.100 0.099 0.000 0.772 165 P CB 0.946 32.720 31.700 0.123 0.000 0.862 166 V N 1.159 121.125 119.914 0.087 0.000 2.914 166 V HA 0.904 5.078 4.120 0.090 0.000 0.314 166 V C 0.284 176.440 176.094 0.103 0.000 1.084 166 V CA -0.948 61.401 62.300 0.081 0.000 0.963 166 V CB 1.737 33.601 31.823 0.068 0.000 1.025 166 V HN 0.576 nan 8.190 nan 0.000 0.432 167 G N 1.922 110.775 108.800 0.087 0.000 2.554 167 G HA2 0.520 4.535 3.960 0.090 0.000 0.238 167 G HA3 0.520 4.535 3.960 0.090 0.000 0.238 167 G C 0.352 175.359 174.900 0.178 0.000 1.259 167 G CA 0.007 45.160 45.100 0.090 0.000 0.843 167 G HN 1.812 nan 8.290 nan 0.000 0.582 168 A N 1.165 124.061 122.820 0.127 0.000 2.462 168 A HA 0.629 5.003 4.320 0.090 0.000 0.243 168 A C -0.309 177.399 177.584 0.206 0.000 1.076 168 A CA 0.284 52.393 52.037 0.119 0.000 0.773 168 A CB -0.032 18.987 19.000 0.031 0.000 1.010 168 A HN 1.713 nan 8.150 nan 0.000 0.493 169 Y N -2.220 118.079 120.300 -0.002 0.000 2.713 169 Y HA 0.709 5.312 4.550 0.089 0.000 0.335 169 Y C -0.558 175.343 175.900 0.002 0.000 1.222 169 Y CA -0.883 57.220 58.100 0.005 0.000 1.061 169 Y CB 0.586 39.049 38.460 0.006 0.000 1.314 169 Y HN 1.157 nan 8.280 nan 0.000 0.453 170 A N 0.951 123.806 122.820 0.058 0.000 2.469 170 A HA 0.857 5.231 4.320 0.090 0.000 0.299 170 A C -1.902 175.769 177.584 0.145 0.000 1.098 170 A CA -0.882 51.137 52.037 -0.031 0.000 0.737 170 A CB 1.732 20.711 19.000 -0.035 0.000 1.312 170 A HN 0.931 nan 8.150 nan 0.000 0.414 171 V N 1.470 121.437 119.914 0.089 0.000 2.495 171 V HA 0.488 4.663 4.120 0.090 0.000 0.298 171 V C -0.563 175.564 176.094 0.056 0.000 1.031 171 V CA -0.286 62.079 62.300 0.109 0.000 0.871 171 V CB 1.248 33.140 31.823 0.116 0.000 0.988 171 V HN 0.697 nan 8.190 nan 0.000 0.432 172 L N 5.556 126.815 121.223 0.061 0.000 2.325 172 L HA 0.636 5.030 4.340 0.090 0.000 0.281 172 L C 0.030 176.926 176.870 0.043 0.000 1.004 172 L CA -0.484 54.382 54.840 0.043 0.000 0.823 172 L CB 1.765 43.852 42.059 0.048 0.000 1.236 172 L HN 0.578 nan 8.230 nan 0.000 0.415 173 R N 3.031 123.550 120.500 0.032 0.000 2.668 173 R HA 0.501 4.895 4.340 0.090 0.000 0.279 173 R C -2.485 173.830 176.300 0.025 0.000 0.976 173 R CA -1.897 54.221 56.100 0.031 0.000 0.978 173 R CB 1.212 31.530 30.300 0.029 0.000 1.133 173 R HN 0.267 nan 8.270 nan 0.000 0.484 174 P HA -0.004 nan 4.420 nan 0.000 0.264 174 P C -1.967 175.342 177.300 0.014 0.000 1.183 174 P CA -0.621 62.490 63.100 0.019 0.000 0.763 174 P CB 0.299 32.010 31.700 0.017 0.000 0.807 175 P HA 0.094 nan 4.420 nan 0.000 0.251 175 P C 0.050 177.359 177.300 0.014 0.000 1.223 175 P CA 0.219 63.326 63.100 0.012 0.000 0.796 175 P CB 0.311 32.016 31.700 0.009 0.000 1.068 176 R N 1.387 121.895 120.500 0.013 0.000 2.614 176 R HA 0.018 4.412 4.340 0.090 0.000 0.335 176 R C 0.874 177.188 176.300 0.022 0.000 0.859 176 R CA 0.868 56.976 56.100 0.012 0.000 1.123 176 R CB -0.541 29.764 30.300 0.009 0.000 0.887 176 R HN 0.256 nan 8.270 nan 0.000 0.407 177 S N 0.101 115.815 115.700 0.024 0.000 2.846 177 S HA 0.056 4.580 4.470 0.090 0.000 0.249 177 S C 0.312 174.937 174.600 0.042 0.000 1.028 177 S CA -0.351 57.872 58.200 0.038 0.000 1.043 177 S CB 0.776 63.999 63.200 0.038 0.000 0.990 177 S HN 0.531 nan 8.310 nan 0.000 0.564 178 T N 1.046 115.615 114.554 0.024 0.000 2.903 178 T HA 0.700 5.104 4.350 0.090 0.000 0.299 178 T C -1.769 172.916 174.700 -0.025 0.000 1.093 178 T CA -0.546 61.561 62.100 0.011 0.000 1.002 178 T CB 1.357 70.225 68.868 0.000 0.000 1.127 178 T HN 0.127 nan 8.240 nan 0.000 0.488 179 L N 3.149 124.329 121.223 -0.072 0.000 2.334 179 L HA 0.658 5.053 4.340 0.090 0.000 0.273 179 L C 1.106 177.862 176.870 -0.191 0.000 1.013 179 L CA -0.068 54.686 54.840 -0.144 0.000 0.816 179 L CB 0.936 42.860 42.059 -0.224 0.000 1.278 179 L HN 1.078 nan 8.230 nan 0.000 0.431 180 H N 1.229 120.196 119.070 -0.172 0.000 2.690 180 H HA 0.532 5.142 4.556 0.090 0.000 0.365 180 H C 1.259 176.449 175.328 -0.231 0.000 1.142 180 H CA 0.222 56.171 56.048 -0.165 0.000 1.417 180 H CB 0.112 29.801 29.762 -0.122 0.000 1.446 180 H HN 0.796 nan 8.280 nan 0.000 0.599 181 R N 0.479 120.860 120.500 -0.199 0.000 2.091 181 R HA -0.101 4.294 4.340 0.090 0.000 0.238 181 R C 2.756 178.937 176.300 -0.199 0.000 1.136 181 R CA 2.885 58.853 56.100 -0.219 0.000 0.959 181 R CB -1.777 28.437 30.300 -0.143 0.000 0.856 181 R HN 1.148 nan 8.270 nan 0.000 0.437 182 Q N 0.763 120.475 119.800 -0.146 0.000 2.124 182 Q HA -0.110 4.285 4.340 0.090 0.000 0.202 182 Q C 2.126 178.045 176.000 -0.134 0.000 0.977 182 Q CA 1.575 57.308 55.803 -0.117 0.000 0.850 182 Q CB -0.267 28.417 28.738 -0.090 0.000 0.901 182 Q HN 0.759 nan 8.270 nan 0.000 0.429 183 E N -0.260 119.839 120.200 -0.168 0.000 2.072 183 E HA -0.095 4.309 4.350 0.090 0.000 0.191 183 E C 2.268 178.734 176.600 -0.223 0.000 0.985 183 E CA 1.164 57.460 56.400 -0.172 0.000 0.801 183 E CB -0.635 28.962 29.700 -0.172 0.000 0.750 183 E HN 0.761 nan 8.360 nan 0.000 0.452 184 C N 0.971 120.026 119.300 -0.409 0.000 2.413 184 C HA -0.174 4.340 4.460 0.090 0.000 0.276 184 C C 2.982 177.888 174.990 -0.141 0.000 1.236 184 C CA 1.666 60.302 59.018 -0.637 0.000 1.735 184 C CB -1.253 25.777 27.740 -1.183 0.000 2.031 184 C HN 0.662 nan 8.230 nan 0.000 0.474 185 E N 0.602 120.733 120.200 -0.116 0.000 2.085 185 E HA -0.275 4.129 4.350 0.090 0.000 0.194 185 E C 2.007 178.612 176.600 0.009 0.000 0.994 185 E CA 1.599 57.990 56.400 -0.014 0.000 0.801 185 E CB -0.689 28.989 29.700 -0.037 0.000 0.743 185 E HN 0.742 nan 8.360 nan 0.000 0.453 186 R N -1.002 119.482 120.500 -0.026 0.000 2.081 186 R HA -0.067 4.328 4.340 0.090 0.000 0.235 186 R C 2.236 178.547 176.300 0.018 0.000 1.131 186 R CA 1.490 57.580 56.100 -0.017 0.000 0.960 186 R CB -0.256 30.015 30.300 -0.049 0.000 0.856 186 R HN 0.386 nan 8.270 nan 0.000 0.436 187 L N -0.466 120.790 121.223 0.055 0.000 2.162 187 L HA 0.217 4.611 4.340 0.090 0.000 0.205 187 L C 1.314 178.262 176.870 0.129 0.000 1.086 187 L CA 1.691 56.596 54.840 0.108 0.000 0.778 187 L CB -0.792 41.384 42.059 0.194 0.000 0.928 187 L HN 0.509 nan 8.230 nan 0.000 0.446 188 G N -0.542 108.385 108.800 0.213 0.000 2.750 188 G HA2 -0.230 3.784 3.960 0.090 0.000 0.228 188 G HA3 -0.230 3.784 3.960 0.090 0.000 0.228 188 G C -0.655 174.308 174.900 0.106 0.000 1.367 188 G CA -0.146 45.057 45.100 0.172 0.000 0.871 188 G HN 0.177 nan 8.290 nan 0.000 0.560 189 L N 0.937 122.125 121.223 -0.060 0.000 2.354 189 L HA 0.633 5.027 4.340 0.090 0.000 0.264 189 L C -1.603 175.152 176.870 -0.193 0.000 1.008 189 L CA -1.870 52.819 54.840 -0.251 0.000 0.819 189 L CB 2.227 44.050 42.059 -0.392 0.000 1.339 189 L HN 0.710 nan 8.230 nan 0.000 0.420 190 P HA 0.383 nan 4.420 nan 0.000 0.276 190 P C -1.195 175.884 177.300 -0.369 0.000 1.261 190 P CA -0.441 62.483 63.100 -0.293 0.000 0.800 190 P CB 1.093 32.683 31.700 -0.183 0.000 1.066 191 V N -2.965 116.757 119.914 -0.320 0.000 2.815 191 V HA 0.612 4.786 4.120 0.090 0.000 0.314 191 V C -0.693 175.344 176.094 -0.094 0.000 1.064 191 V CA -1.043 61.099 62.300 -0.264 0.000 0.952 191 V CB 1.479 33.269 31.823 -0.055 0.000 1.020 191 V HN 0.363 nan 8.190 nan 0.000 0.439 192 F N 1.704 121.674 119.950 0.033 0.000 2.388 192 F HA 0.641 5.221 4.527 0.089 0.000 0.358 192 F C 0.032 175.832 175.800 -0.000 0.000 1.122 192 F CA -1.118 56.901 58.000 0.031 0.000 1.056 192 F CB 2.009 41.004 39.000 -0.008 0.000 1.155 192 F HN 0.312 nan 8.300 nan 0.000 0.461 193 V N 4.652 124.681 119.914 0.193 0.000 2.407 193 V HA 0.385 4.559 4.120 0.090 0.000 0.278 193 V C -0.268 175.846 176.094 0.033 0.000 1.037 193 V CA -0.766 61.599 62.300 0.108 0.000 0.900 193 V CB 1.251 33.139 31.823 0.109 0.000 0.983 193 V HN 0.708 nan 8.190 nan 0.000 0.459 194 K N 5.150 125.561 120.400 0.019 0.000 2.502 194 K HA 0.525 4.899 4.320 0.090 0.000 0.257 194 K C -3.058 173.541 176.600 -0.001 0.000 0.938 194 K CA -2.087 54.181 56.287 -0.033 0.000 0.819 194 K CB 2.442 34.901 32.500 -0.068 0.000 1.333 194 K HN 0.262 nan 8.250 nan 0.000 0.434 195 P HA -0.058 nan 4.420 nan 0.000 0.265 195 P C 0.061 177.369 177.300 0.013 0.000 1.193 195 P CA 0.195 63.309 63.100 0.023 0.000 0.765 195 P CB 0.759 32.477 31.700 0.030 0.000 0.823 196 A N 4.679 127.518 122.820 0.031 0.000 1.933 196 A HA -0.148 4.226 4.320 0.090 0.000 0.218 196 A C 0.824 178.421 177.584 0.021 0.000 1.175 196 A CA 1.409 53.462 52.037 0.027 0.000 0.628 196 A CB -0.429 18.604 19.000 0.055 0.000 0.814 196 A HN 0.524 nan 8.150 nan 0.000 0.444 197 R N -1.378 119.138 120.500 0.025 0.000 2.409 197 R HA 0.557 4.951 4.340 0.090 0.000 0.313 197 R C -0.112 176.195 176.300 0.012 0.000 0.953 197 R CA 0.441 56.551 56.100 0.016 0.000 0.849 197 R CB 1.738 32.049 30.300 0.018 0.000 1.171 197 R HN 0.458 nan 8.270 nan 0.000 0.458 198 G N 0.467 109.266 108.800 -0.001 0.000 2.322 198 G HA2 0.492 4.506 3.960 0.090 0.000 0.295 198 G HA3 0.492 4.506 3.960 0.090 0.000 0.295 198 G C -1.394 173.497 174.900 -0.015 0.000 1.369 198 G CA -0.294 44.799 45.100 -0.011 0.000 0.821 198 G HN 0.688 nan 8.290 nan 0.000 0.536 199 G N -1.929 106.862 108.800 -0.016 0.000 2.798 199 G HA2 0.640 4.655 3.960 0.090 0.000 0.286 199 G HA3 0.640 4.655 3.960 0.090 0.000 0.286 199 G C 0.488 175.387 174.900 -0.001 0.000 1.389 199 G CA 0.769 45.870 45.100 0.003 0.000 0.894 199 G HN 1.835 nan 8.290 nan 0.000 0.488 200 S N -1.000 114.719 115.700 0.031 0.000 3.473 200 S HA -0.247 4.277 4.470 0.090 0.000 0.339 200 S C 1.177 175.795 174.600 0.030 0.000 1.148 200 S CA 1.357 59.586 58.200 0.048 0.000 0.969 200 S CB -1.712 61.524 63.200 0.060 0.000 0.936 200 S HN 1.988 nan 8.310 nan 0.000 0.530 201 S N -1.111 114.577 115.700 -0.021 0.000 3.587 201 S HA -0.209 4.315 4.470 0.090 0.000 0.337 201 S C 0.305 174.830 174.600 -0.125 0.000 1.119 201 S CA 1.077 59.218 58.200 -0.099 0.000 0.976 201 S CB -1.418 61.768 63.200 -0.023 0.000 0.922 201 S HN 0.772 nan 8.310 nan 0.000 0.503 202 I N 0.846 121.328 120.570 -0.147 0.000 2.519 202 I HA 0.439 4.663 4.170 0.090 0.000 0.287 202 I C 1.500 177.376 176.117 -0.402 0.000 1.047 202 I CA 0.836 61.988 61.300 -0.247 0.000 1.381 202 I CB 0.849 38.681 38.000 -0.279 0.000 1.417 202 I HN 0.447 nan 8.210 nan 0.000 0.540 203 G N 4.228 112.803 108.800 -0.375 0.000 2.148 203 G HA2 -0.201 3.813 3.960 0.090 0.000 0.254 203 G HA3 -0.201 3.813 3.960 0.090 0.000 0.254 203 G C -0.067 174.765 174.900 -0.113 0.000 0.981 203 G CA -0.182 44.774 45.100 -0.241 0.000 0.670 203 G HN 0.424 nan 8.290 nan 0.000 0.528 204 V N 0.712 120.529 119.914 -0.161 0.000 2.481 204 V HA 0.716 4.890 4.120 0.090 0.000 0.286 204 V C 0.460 176.506 176.094 -0.080 0.000 1.042 204 V CA -0.106 62.057 62.300 -0.227 0.000 0.928 204 V CB 1.787 33.282 31.823 -0.546 0.000 0.986 204 V HN 0.344 nan 8.190 nan 0.000 0.462 205 S N 3.675 119.393 115.700 0.031 0.000 2.526 205 S HA 0.542 5.066 4.470 0.090 0.000 0.293 205 S C -0.372 174.456 174.600 0.379 0.000 1.092 205 S CA -0.759 57.563 58.200 0.205 0.000 0.980 205 S CB 1.678 64.955 63.200 0.127 0.000 1.048 205 S HN 0.746 nan 8.310 nan 0.000 0.483 206 R N 2.536 123.274 120.500 0.397 0.000 2.196 206 R HA 0.478 4.873 4.340 0.090 0.000 0.340 206 R C -1.337 175.057 176.300 0.156 0.000 1.043 206 R CA -0.202 56.108 56.100 0.351 0.000 0.883 206 R CB 0.222 30.545 30.300 0.038 0.000 1.078 206 R HN 0.428 nan 8.270 nan 0.000 0.462 207 V N 4.274 124.260 119.914 0.120 0.000 2.370 207 V HA 0.169 4.343 4.120 0.090 0.000 0.279 207 V C 0.279 176.280 176.094 -0.156 0.000 1.029 207 V CA -0.001 62.282 62.300 -0.029 0.000 0.870 207 V CB 1.712 33.506 31.823 -0.047 0.000 0.984 207 V HN 0.938 nan 8.190 nan 0.000 0.451 208 S N 2.177 117.776 115.700 -0.168 0.000 2.559 208 S HA 0.181 4.705 4.470 0.090 0.000 0.226 208 S C 0.486 174.920 174.600 -0.276 0.000 1.030 208 S CA 0.187 58.265 58.200 -0.203 0.000 0.956 208 S CB 0.503 63.634 63.200 -0.115 0.000 0.900 208 S HN 0.890 nan 8.310 nan 0.000 0.510 209 S N -0.967 114.561 115.700 -0.287 0.000 2.588 209 S HA 0.473 4.997 4.470 0.090 0.000 0.275 209 S C -0.216 174.201 174.600 -0.304 0.000 1.130 209 S CA -0.926 57.085 58.200 -0.315 0.000 0.855 209 S CB 0.331 63.459 63.200 -0.121 0.000 1.116 209 S HN 0.365 nan 8.310 nan 0.000 0.472 210 W N 0.776 122.078 121.300 0.004 0.000 2.392 210 W HA 0.007 4.720 4.660 0.089 0.000 0.279 210 W C 1.365 177.890 176.519 0.009 0.000 1.225 210 W CA 0.620 57.968 57.345 0.005 0.000 1.233 210 W CB -0.205 29.255 29.460 -0.000 0.000 1.122 210 W HN 0.694 nan 8.180 nan 0.000 0.561 211 D N -0.085 120.420 120.400 0.175 0.000 2.265 211 D HA -0.174 4.520 4.640 0.090 0.000 0.208 211 D C 1.742 178.090 176.300 0.081 0.000 0.977 211 D CA 1.240 55.307 54.000 0.111 0.000 0.871 211 D CB -0.304 40.538 40.800 0.069 0.000 0.925 211 D HN 0.380 nan 8.370 nan 0.000 0.485 212 Q N -0.448 119.384 119.800 0.055 0.000 2.451 212 Q HA 0.003 4.397 4.340 0.090 0.000 0.206 212 Q C 1.834 177.875 176.000 0.069 0.000 0.947 212 Q CA -0.135 55.692 55.803 0.039 0.000 0.937 212 Q CB 0.263 29.000 28.738 -0.001 0.000 1.025 212 Q HN 0.171 nan 8.270 nan 0.000 0.511 213 L N 1.566 122.859 121.223 0.117 0.000 1.994 213 L HA -0.074 4.320 4.340 0.090 0.000 0.208 213 L C -0.972 175.964 176.870 0.112 0.000 1.071 213 L CA 1.962 56.891 54.840 0.149 0.000 0.745 213 L CB -1.114 41.102 42.059 0.261 0.000 0.892 213 L HN 0.011 nan 8.230 nan 0.000 0.431 214 P HA -0.216 nan 4.420 nan 0.000 0.215 214 P C 1.590 178.927 177.300 0.063 0.000 1.163 214 P CA 2.360 65.504 63.100 0.072 0.000 0.894 214 P CB -0.246 31.491 31.700 0.061 0.000 0.791 215 A N -0.343 122.512 122.820 0.059 0.000 1.933 215 A HA -0.137 4.237 4.320 0.090 0.000 0.218 215 A C 2.327 179.947 177.584 0.061 0.000 1.175 215 A CA 2.213 54.282 52.037 0.053 0.000 0.628 215 A CB -1.606 17.422 19.000 0.047 0.000 0.814 215 A HN 0.207 nan 8.150 nan 0.000 0.444 216 A N -0.642 122.220 122.820 0.070 0.000 1.930 216 A HA 0.029 4.404 4.320 0.090 0.000 0.217 216 A C 2.223 179.854 177.584 0.079 0.000 1.175 216 A CA 1.718 53.802 52.037 0.077 0.000 0.627 216 A CB -0.834 18.218 19.000 0.087 0.000 0.815 216 A HN 0.371 nan 8.150 nan 0.000 0.443 217 V N -0.150 119.811 119.914 0.078 0.000 2.307 217 V HA -0.232 3.942 4.120 0.090 0.000 0.245 217 V C 3.066 179.199 176.094 0.065 0.000 1.045 217 V CA 1.891 64.235 62.300 0.073 0.000 1.024 217 V CB -1.234 30.631 31.823 0.071 0.000 0.651 217 V HN 0.608 nan 8.190 nan 0.000 0.449 218 A N 0.206 123.060 122.820 0.057 0.000 1.908 218 A HA -0.283 4.091 4.320 0.090 0.000 0.218 218 A C 2.405 180.023 177.584 0.056 0.000 1.181 218 A CA 2.219 54.285 52.037 0.047 0.000 0.627 218 A CB -0.608 18.416 19.000 0.039 0.000 0.818 218 A HN 0.520 nan 8.150 nan 0.000 0.445 219 R N -0.301 120.241 120.500 0.070 0.000 2.083 219 R HA -0.121 4.274 4.340 0.090 0.000 0.237 219 R C 2.266 178.657 176.300 0.152 0.000 1.137 219 R CA 1.665 57.823 56.100 0.097 0.000 0.951 219 R CB -0.481 29.875 30.300 0.093 0.000 0.851 219 R HN 0.408 nan 8.270 nan 0.000 0.434 220 A N 0.883 123.777 122.820 0.123 0.000 1.933 220 A HA -0.162 4.212 4.320 0.090 0.000 0.218 220 A C 2.210 179.880 177.584 0.143 0.000 1.175 220 A CA 1.453 53.571 52.037 0.134 0.000 0.628 220 A CB -0.513 18.533 19.000 0.078 0.000 0.814 220 A HN 0.413 nan 8.150 nan 0.000 0.444 221 R N -0.373 120.181 120.500 0.090 0.000 2.237 221 R HA -0.020 4.374 4.340 0.090 0.000 0.219 221 R C 1.922 178.234 176.300 0.019 0.000 1.080 221 R CA 0.674 56.808 56.100 0.056 0.000 0.995 221 R CB -0.128 30.196 30.300 0.039 0.000 0.875 221 R HN 0.447 nan 8.270 nan 0.000 0.462 222 R N -1.103 119.393 120.500 -0.007 0.000 2.285 222 R HA -0.100 4.294 4.340 0.090 0.000 0.213 222 R C 0.797 176.905 176.300 -0.320 0.000 1.068 222 R CA 1.161 57.163 56.100 -0.162 0.000 1.004 222 R CB -0.056 30.112 30.300 -0.219 0.000 0.873 222 R HN 0.497 nan 8.270 nan 0.000 0.467 223 H N -1.553 117.517 119.070 0.001 0.000 2.695 223 H HA 0.187 4.798 4.556 0.091 0.000 0.267 223 H C -0.295 175.031 175.328 -0.004 0.000 0.973 223 H CA 0.063 56.108 56.048 -0.006 0.000 1.223 223 H CB 0.750 30.508 29.762 -0.007 0.000 1.442 223 H HN -0.060 nan 8.280 nan 0.000 0.478 224 D N -0.473 119.995 120.400 0.113 0.000 2.891 224 D HA 0.094 4.788 4.640 0.090 0.000 0.224 224 D C -2.070 174.262 176.300 0.053 0.000 1.321 224 D CA -2.161 51.880 54.000 0.068 0.000 0.929 224 D CB 2.164 43.004 40.800 0.067 0.000 1.551 224 D HN -0.127 nan 8.370 nan 0.000 0.574 225 P HA -0.163 nan 4.420 nan 0.000 0.216 225 P C 0.178 177.504 177.300 0.043 0.000 1.153 225 P CA 0.914 64.034 63.100 0.034 0.000 0.858 225 P CB 0.361 32.077 31.700 0.027 0.000 0.789 226 K N 0.747 121.178 120.400 0.050 0.000 2.276 226 K HA 0.339 4.713 4.320 0.090 0.000 0.285 226 K C -1.056 175.581 176.600 0.061 0.000 1.062 226 K CA -0.324 55.998 56.287 0.058 0.000 0.918 226 K CB 0.540 33.082 32.500 0.070 0.000 1.055 226 K HN -0.229 nan 8.250 nan 0.000 0.477 227 V N 6.463 126.414 119.914 0.063 0.000 2.604 227 V HA 0.413 4.588 4.120 0.090 0.000 0.305 227 V C -0.193 175.947 176.094 0.078 0.000 1.043 227 V CA -0.880 61.459 62.300 0.065 0.000 0.888 227 V CB 1.717 33.580 31.823 0.067 0.000 0.995 227 V HN 0.692 nan 8.190 nan 0.000 0.429 228 I N 4.595 125.209 120.570 0.074 0.000 2.354 228 I HA 0.435 4.659 4.170 0.090 0.000 0.292 228 I C -0.573 175.612 176.117 0.113 0.000 0.989 228 I CA -0.774 60.586 61.300 0.100 0.000 1.188 228 I CB 1.946 39.977 38.000 0.052 0.000 1.342 228 I HN 0.239 nan 8.210 nan 0.000 0.457 229 V N 6.253 126.258 119.914 0.152 0.000 2.311 229 V HA 0.258 4.432 4.120 0.090 0.000 0.275 229 V C 0.077 176.272 176.094 0.169 0.000 1.022 229 V CA -0.593 61.799 62.300 0.153 0.000 0.830 229 V CB 0.768 32.689 31.823 0.163 0.000 1.012 229 V HN 0.703 nan 8.190 nan 0.000 0.452 230 E N 3.131 123.408 120.200 0.129 0.000 2.191 230 E HA 0.667 5.072 4.350 0.090 0.000 0.278 230 E C 0.090 176.680 176.600 -0.017 0.000 0.972 230 E CA -0.675 55.786 56.400 0.102 0.000 0.804 230 E CB 2.055 31.803 29.700 0.080 0.000 1.110 230 E HN 0.774 nan 8.360 nan 0.000 0.394 231 A N 2.350 125.163 122.820 -0.012 0.000 2.531 231 A HA 0.316 4.690 4.320 0.090 0.000 0.236 231 A C 0.325 177.736 177.584 -0.288 0.000 1.062 231 A CA 0.090 52.056 52.037 -0.119 0.000 0.760 231 A CB 0.149 19.122 19.000 -0.044 0.000 0.995 231 A HN 0.693 nan 8.150 nan 0.000 0.501 232 A N 2.187 124.692 122.820 -0.525 0.000 2.477 232 A HA 0.526 4.900 4.320 0.090 0.000 0.246 232 A C 0.043 177.448 177.584 -0.299 0.000 1.078 232 A CA 0.114 51.709 52.037 -0.737 0.000 0.770 232 A CB -0.189 18.291 19.000 -0.868 0.000 1.011 232 A HN 0.739 nan 8.150 nan 0.000 0.494 233 I N 1.752 122.189 120.570 -0.221 0.000 2.569 233 I HA 0.533 4.757 4.170 0.090 0.000 0.296 233 I C 0.308 176.226 176.117 -0.331 0.000 1.028 233 I CA -0.169 60.981 61.300 -0.251 0.000 1.082 233 I CB 2.394 40.193 38.000 -0.335 0.000 1.264 233 I HN 0.814 nan 8.210 nan 0.000 0.429 234 S N 3.045 118.652 115.700 -0.155 0.000 2.607 234 S HA 1.010 5.534 4.470 0.090 0.000 0.273 234 S C -0.453 174.279 174.600 0.220 0.000 1.148 234 S CA -0.114 58.099 58.200 0.022 0.000 0.833 234 S CB 2.425 65.669 63.200 0.074 0.000 1.130 234 S HN 1.232 nan 8.310 nan 0.000 0.470 235 G N 1.004 110.014 108.800 0.349 0.000 2.366 235 G HA2 0.201 4.215 3.960 0.090 0.000 0.190 235 G HA3 0.201 4.215 3.960 0.090 0.000 0.190 235 G C -1.764 173.302 174.900 0.276 0.000 1.299 235 G CA -1.066 44.202 45.100 0.280 0.000 1.056 235 G HN 0.776 nan 8.290 nan 0.000 0.468 236 R N 1.053 121.661 120.500 0.180 0.000 2.297 236 R HA 0.431 4.825 4.340 0.090 0.000 0.308 236 R C -0.581 175.683 176.300 -0.060 0.000 1.029 236 R CA -0.484 55.659 56.100 0.073 0.000 0.929 236 R CB 1.755 32.080 30.300 0.041 0.000 1.046 236 R HN 0.563 nan 8.270 nan 0.000 0.461 237 E N 4.346 124.429 120.200 -0.195 0.000 2.115 237 E HA 0.236 4.640 4.350 0.090 0.000 0.282 237 E C -1.008 175.491 176.600 -0.169 0.000 0.987 237 E CA -0.350 55.774 56.400 -0.460 0.000 0.797 237 E CB 0.636 29.999 29.700 -0.562 0.000 1.086 237 E HN 0.361 nan 8.360 nan 0.000 0.397 238 L N 3.955 125.109 121.223 -0.115 0.000 2.365 238 L HA 0.469 4.863 4.340 0.090 0.000 0.273 238 L C -0.200 176.690 176.870 0.033 0.000 1.000 238 L CA -1.050 53.773 54.840 -0.029 0.000 0.819 238 L CB 1.759 43.791 42.059 -0.046 0.000 1.284 238 L HN 0.439 nan 8.230 nan 0.000 0.418 239 E N 1.251 121.429 120.200 -0.037 0.000 2.212 239 E HA 0.469 4.873 4.350 0.090 0.000 0.270 239 E C -1.209 175.368 176.600 -0.038 0.000 0.956 239 E CA -0.476 55.872 56.400 -0.086 0.000 0.825 239 E CB 2.691 32.203 29.700 -0.314 0.000 1.167 239 E HN 0.531 nan 8.360 nan 0.000 0.400 240 C N 1.330 120.648 119.300 0.031 0.000 2.535 240 C HA 0.752 5.267 4.460 0.090 0.000 0.319 240 C C 0.096 175.083 174.990 -0.005 0.000 1.171 240 C CA -0.291 58.712 59.018 -0.025 0.000 1.394 240 C CB 0.535 28.317 27.740 0.071 0.000 1.990 240 C HN 0.742 nan 8.230 nan 0.000 0.466 241 G N 4.331 113.043 108.800 -0.147 0.000 2.332 241 G HA2 0.589 4.604 3.960 0.090 0.000 0.310 241 G HA3 0.589 4.604 3.960 0.090 0.000 0.310 241 G C -0.910 174.124 174.900 0.223 0.000 1.123 241 G CA -0.158 44.982 45.100 0.067 0.000 0.873 241 G HN 0.890 nan 8.290 nan 0.000 0.460 242 V N 2.938 123.133 119.914 0.468 0.000 2.483 242 V HA 0.558 4.732 4.120 0.090 0.000 0.295 242 V C -0.328 175.994 176.094 0.380 0.000 1.035 242 V CA -0.789 61.712 62.300 0.335 0.000 0.896 242 V CB 1.490 33.398 31.823 0.142 0.000 0.986 242 V HN 0.664 nan 8.190 nan 0.000 0.447 243 L N 3.722 125.073 121.223 0.213 0.000 2.385 243 L HA 0.584 4.978 4.340 0.090 0.000 0.273 243 L C -0.315 176.449 176.870 -0.177 0.000 0.990 243 L CA -0.125 54.715 54.840 -0.000 0.000 0.821 243 L CB 1.860 43.726 42.059 -0.322 0.000 1.279 243 L HN 0.795 nan 8.230 nan 0.000 0.412 244 E N 5.153 125.251 120.200 -0.171 0.000 2.167 244 E HA 0.327 4.731 4.350 0.090 0.000 0.284 244 E C -0.750 175.797 176.600 -0.089 0.000 1.016 244 E CA -0.797 55.508 56.400 -0.158 0.000 0.817 244 E CB 0.801 30.471 29.700 -0.050 0.000 1.080 244 E HN 0.565 nan 8.360 nan 0.000 0.397 245 M N 4.796 124.347 119.600 -0.082 0.000 2.227 245 M HA 0.188 4.722 4.480 0.090 0.000 0.316 245 M C -1.735 174.545 176.300 -0.033 0.000 1.144 245 M CA -2.636 52.628 55.300 -0.059 0.000 1.121 245 M CB -0.277 32.292 32.600 -0.051 0.000 1.440 245 M HN 0.339 nan 8.290 nan 0.000 0.473 246 P HA -0.145 nan 4.420 nan 0.000 0.221 246 P C 0.409 177.704 177.300 -0.008 0.000 1.145 246 P CA 1.284 64.375 63.100 -0.014 0.000 0.795 246 P CB -0.015 31.681 31.700 -0.008 0.000 0.775 247 D N -2.392 118.004 120.400 -0.008 0.000 2.339 247 D HA 0.114 4.808 4.640 0.090 0.000 0.217 247 D C 1.434 177.736 176.300 0.002 0.000 1.050 247 D CA 0.552 54.551 54.000 -0.002 0.000 0.856 247 D CB -0.627 40.172 40.800 -0.001 0.000 0.922 247 D HN 0.213 nan 8.370 nan 0.000 0.518 248 G N -0.523 108.277 108.800 0.000 0.000 2.213 248 G HA2 -0.244 3.770 3.960 0.090 0.000 0.226 248 G HA3 -0.244 3.770 3.960 0.090 0.000 0.226 248 G C 0.449 175.348 174.900 -0.002 0.000 0.992 248 G CA 0.078 45.184 45.100 0.011 0.000 0.632 248 G HN 0.419 nan 8.290 nan 0.000 0.511 249 T N 2.243 116.789 114.554 -0.014 0.000 2.908 249 T HA 0.435 4.839 4.350 0.090 0.000 0.301 249 T C 0.664 175.329 174.700 -0.059 0.000 1.019 249 T CA 0.395 62.482 62.100 -0.022 0.000 1.152 249 T CB 0.734 69.593 68.868 -0.015 0.000 0.966 249 T HN 0.357 nan 8.240 nan 0.000 0.540 250 L N 3.936 125.116 121.223 -0.071 0.000 2.282 250 L HA 0.454 4.848 4.340 0.090 0.000 0.288 250 L C 0.509 177.347 176.870 -0.053 0.000 1.033 250 L CA -0.745 54.009 54.840 -0.144 0.000 0.807 250 L CB 0.937 42.873 42.059 -0.204 0.000 1.209 250 L HN 0.487 nan 8.230 nan 0.000 0.423 251 E N 2.499 122.695 120.200 -0.007 0.000 2.199 251 E HA 0.638 5.042 4.350 0.090 0.000 0.269 251 E C -0.837 175.927 176.600 0.274 0.000 0.899 251 E CA -0.625 55.860 56.400 0.141 0.000 0.772 251 E CB 2.615 32.427 29.700 0.187 0.000 1.155 251 E HN 0.611 nan 8.360 nan 0.000 0.408 252 A N 1.850 124.772 122.820 0.171 0.000 2.317 252 A HA 0.504 4.878 4.320 0.090 0.000 0.327 252 A C 0.341 177.750 177.584 -0.293 0.000 1.178 252 A CA -0.605 51.445 52.037 0.022 0.000 0.817 252 A CB 0.781 19.767 19.000 -0.023 0.000 1.189 252 A HN 0.614 nan 8.150 nan 0.000 0.489 253 S N 1.527 116.762 115.700 -0.775 0.000 2.614 253 S HA 0.413 4.937 4.470 0.090 0.000 0.265 253 S C 0.620 174.848 174.600 -0.620 0.000 1.303 253 S CA 0.360 57.781 58.200 -1.299 0.000 1.000 253 S CB 0.614 62.748 63.200 -1.777 0.000 0.935 253 S HN 1.084 nan 8.310 nan 0.000 0.551 254 T N 1.238 115.479 114.554 -0.521 0.000 2.903 254 T HA 0.224 4.628 4.350 0.090 0.000 0.314 254 T C 0.186 174.704 174.700 -0.302 0.000 1.078 254 T CA -0.429 61.482 62.100 -0.316 0.000 1.114 254 T CB -0.589 68.140 68.868 -0.231 0.000 0.987 254 T HN 0.490 nan 8.240 nan 0.000 0.548 255 L N 2.810 123.903 121.223 -0.217 0.000 2.436 255 L HA 0.533 4.928 4.340 0.090 0.000 0.265 255 L C 1.117 177.898 176.870 -0.148 0.000 1.168 255 L CA -0.612 54.118 54.840 -0.183 0.000 0.815 255 L CB 0.538 42.501 42.059 -0.159 0.000 1.109 255 L HN 0.767 nan 8.230 nan 0.000 0.462 256 G N 1.142 109.869 108.800 -0.120 0.000 2.513 256 G HA2 0.498 4.513 3.960 0.090 0.000 0.317 256 G HA3 0.498 4.513 3.960 0.090 0.000 0.317 256 G C -1.433 173.455 174.900 -0.020 0.000 1.277 256 G CA -0.315 44.745 45.100 -0.066 0.000 0.955 256 G HN 0.631 nan 8.290 nan 0.000 0.484 257 E N 1.610 121.815 120.200 0.008 0.000 2.195 257 E HA 0.605 5.009 4.350 0.090 0.000 0.271 257 E C -1.077 175.571 176.600 0.079 0.000 0.923 257 E CA -0.823 55.594 56.400 0.028 0.000 0.790 257 E CB 2.066 31.767 29.700 0.002 0.000 1.155 257 E HN 0.415 nan 8.360 nan 0.000 0.402 258 I N 3.381 124.015 120.570 0.107 0.000 2.530 258 I HA 0.502 4.726 4.170 0.090 0.000 0.297 258 I C -1.099 175.048 176.117 0.050 0.000 1.011 258 I CA -0.849 60.513 61.300 0.104 0.000 1.107 258 I CB 1.059 39.162 38.000 0.172 0.000 1.285 258 I HN 0.587 nan 8.210 nan 0.000 0.436 259 R N 5.351 125.868 120.500 0.028 0.000 2.532 259 R HA 0.464 4.858 4.340 0.090 0.000 0.297 259 R C -0.447 175.857 176.300 0.007 0.000 0.984 259 R CA -0.485 55.631 56.100 0.026 0.000 0.884 259 R CB 2.389 32.702 30.300 0.022 0.000 1.182 259 R HN 0.522 nan 8.270 nan 0.000 0.442 260 V N 1.193 121.119 119.914 0.019 0.000 3.485 260 V HA 0.327 4.501 4.120 0.090 0.000 0.280 260 V C -0.373 175.729 176.094 0.014 0.000 1.495 260 V CA 0.362 62.659 62.300 -0.005 0.000 1.018 260 V CB 1.119 32.928 31.823 -0.023 0.000 0.818 260 V HN 0.786 nan 8.190 nan 0.000 0.436 261 A N 0.236 123.082 122.820 0.043 0.000 2.316 261 A HA 0.657 5.031 4.320 0.090 0.000 0.311 261 A C 1.252 178.855 177.584 0.032 0.000 1.339 261 A CA 0.415 52.480 52.037 0.047 0.000 0.960 261 A CB 0.610 19.657 19.000 0.078 0.000 1.152 261 A HN 0.478 nan 8.150 nan 0.000 0.547 262 G N 1.584 110.394 108.800 0.016 0.000 2.605 262 G HA2 0.131 4.145 3.960 0.090 0.000 0.215 262 G HA3 0.131 4.145 3.960 0.090 0.000 0.215 262 G C 1.455 176.363 174.900 0.014 0.000 1.279 262 G CA 1.194 46.300 45.100 0.010 0.000 0.831 262 G HN 1.227 nan 8.290 nan 0.000 0.560 263 V N 0.954 120.875 119.914 0.011 0.000 2.594 263 V HA -0.057 4.117 4.120 0.090 0.000 0.253 263 V C 2.651 178.756 176.094 0.019 0.000 1.069 263 V CA 2.478 64.785 62.300 0.012 0.000 1.082 263 V CB -0.519 31.309 31.823 0.007 0.000 0.680 263 V HN 0.356 nan 8.190 nan 0.000 0.469 264 R N 0.295 120.811 120.500 0.026 0.000 2.189 264 R HA 0.138 4.532 4.340 0.090 0.000 0.218 264 R C 1.924 178.250 176.300 0.042 0.000 1.074 264 R CA 0.852 56.973 56.100 0.035 0.000 0.991 264 R CB -0.297 30.029 30.300 0.044 0.000 0.883 264 R HN 0.871 nan 8.270 nan 0.000 0.457 265 G N 0.335 109.160 108.800 0.042 0.000 2.270 265 G HA2 -0.397 3.617 3.960 0.090 0.000 0.268 265 G HA3 -0.397 3.617 3.960 0.090 0.000 0.268 265 G C 0.302 175.239 174.900 0.063 0.000 0.982 265 G CA 0.931 46.057 45.100 0.044 0.000 0.628 265 G HN 0.748 nan 8.290 nan 0.000 0.544 266 R N 0.006 120.554 120.500 0.081 0.000 2.621 266 R HA 0.735 5.130 4.340 0.090 0.000 0.284 266 R C -0.219 176.177 176.300 0.161 0.000 0.998 266 R CA -0.376 55.795 56.100 0.118 0.000 0.895 266 R CB 0.856 31.224 30.300 0.114 0.000 1.195 266 R HN 0.297 nan 8.270 nan 0.000 0.450 267 E N 1.489 121.826 120.200 0.228 0.000 2.349 267 E HA 0.325 4.729 4.350 0.090 0.000 0.265 267 E C -0.737 176.129 176.600 0.443 0.000 1.064 267 E CA -0.255 56.343 56.400 0.330 0.000 0.886 267 E CB 1.561 31.472 29.700 0.350 0.000 1.036 267 E HN 0.809 nan 8.360 nan 0.000 0.413 268 D N -1.956 118.680 120.400 0.393 0.000 2.533 268 D HA 0.142 4.836 4.640 0.090 0.000 0.247 268 D C 0.089 176.514 176.300 0.209 0.000 1.056 268 D CA -0.727 53.408 54.000 0.226 0.000 1.054 268 D CB 0.486 41.426 40.800 0.233 0.000 1.400 268 D HN 0.164 nan 8.370 nan 0.000 0.533 269 S N -0.928 114.757 115.700 -0.025 0.000 2.660 269 S HA 0.077 4.601 4.470 0.090 0.000 0.227 269 S C 1.247 175.866 174.600 0.032 0.000 0.948 269 S CA -0.671 57.544 58.200 0.024 0.000 0.948 269 S CB -0.976 62.118 63.200 -0.177 0.000 0.779 269 S HN 0.447 nan 8.310 nan 0.000 0.487 270 F N 2.152 121.850 119.950 -0.419 0.000 2.051 270 F HA 0.111 4.692 4.527 0.091 0.000 0.296 270 F C 0.531 176.006 175.800 -0.542 0.000 1.122 270 F CA 0.968 58.368 58.000 -1.000 0.000 1.201 270 F CB -0.096 38.162 39.000 -1.237 0.000 0.978 270 F HN 0.195 nan 8.300 nan 0.000 0.472 271 Y N 0.905 121.206 120.300 0.001 0.000 2.307 271 Y HA 0.228 4.832 4.550 0.089 0.000 0.324 271 Y C 0.255 176.177 175.900 0.037 0.000 1.238 271 Y CA -1.149 56.940 58.100 -0.019 0.000 1.280 271 Y CB 0.231 38.741 38.460 0.084 0.000 1.248 271 Y HN 0.141 nan 8.280 nan 0.000 0.508 272 D N 0.380 120.895 120.400 0.193 0.000 2.357 272 D HA -0.031 4.663 4.640 0.090 0.000 0.242 272 D C 0.730 177.172 176.300 0.236 0.000 1.153 272 D CA -0.443 53.672 54.000 0.192 0.000 0.918 272 D CB 0.601 41.482 40.800 0.135 0.000 1.181 272 D HN 0.539 nan 8.370 nan 0.000 0.435 273 F N 1.427 121.449 119.950 0.120 0.000 2.126 273 F HA -0.175 4.411 4.527 0.098 0.000 0.299 273 F C 2.254 178.124 175.800 0.118 0.000 1.096 273 F CA 1.938 60.001 58.000 0.105 0.000 1.255 273 F CB -0.419 38.615 39.000 0.057 0.000 0.997 273 F HN 0.469 nan 8.300 nan 0.000 0.479 274 A N -0.286 122.664 122.820 0.216 0.000 1.877 274 A HA -0.170 4.204 4.320 0.090 0.000 0.216 274 A C 2.185 179.802 177.584 0.054 0.000 1.186 274 A CA 2.276 54.393 52.037 0.134 0.000 0.620 274 A CB -1.469 17.648 19.000 0.195 0.000 0.822 274 A HN 0.454 nan 8.150 nan 0.000 0.443 275 T N 0.119 114.705 114.554 0.053 0.000 2.720 275 T HA -0.154 4.250 4.350 0.090 0.000 0.268 275 T C 1.907 176.552 174.700 -0.091 0.000 1.037 275 T CA 1.772 63.873 62.100 0.003 0.000 1.144 275 T CB -0.223 68.669 68.868 0.039 0.000 0.864 275 T HN 0.538 nan 8.240 nan 0.000 0.444 276 K N 0.034 120.367 120.400 -0.111 0.000 2.147 276 K HA -0.092 4.283 4.320 0.090 0.000 0.205 276 K C 2.097 178.561 176.600 -0.226 0.000 1.049 276 K CA 1.150 57.335 56.287 -0.170 0.000 0.936 276 K CB -0.279 32.147 32.500 -0.122 0.000 0.722 276 K HN 0.437 nan 8.250 nan 0.000 0.446 277 Y N 1.256 121.282 120.300 -0.457 0.000 2.352 277 Y HA -0.088 4.518 4.550 0.093 0.000 0.292 277 Y C 1.402 177.170 175.900 -0.220 0.000 1.136 277 Y CA 1.038 58.877 58.100 -0.435 0.000 1.227 277 Y CB 0.058 38.176 38.460 -0.570 0.000 0.991 277 Y HN -0.063 nan 8.280 nan 0.000 0.545 278 L N 0.011 121.140 121.223 -0.158 0.000 2.591 278 L HA 0.010 4.404 4.340 0.090 0.000 0.228 278 L C 0.475 177.232 176.870 -0.189 0.000 1.133 278 L CA 0.110 54.849 54.840 -0.168 0.000 0.880 278 L CB -0.288 41.745 42.059 -0.043 0.000 1.033 278 L HN 0.068 nan 8.230 nan 0.000 0.450 279 D N 0.767 121.045 120.400 -0.204 0.000 2.383 279 D HA -0.062 4.632 4.640 0.090 0.000 0.252 279 D C 0.539 176.733 176.300 -0.176 0.000 1.166 279 D CA 0.060 53.953 54.000 -0.178 0.000 0.879 279 D CB 1.215 41.910 40.800 -0.175 0.000 1.164 279 D HN 0.073 nan 8.370 nan 0.000 0.462 280 D N 2.958 123.274 120.400 -0.140 0.000 2.265 280 D HA -0.146 4.548 4.640 0.090 0.000 0.208 280 D C 1.281 177.513 176.300 -0.113 0.000 0.977 280 D CA 0.745 54.670 54.000 -0.125 0.000 0.871 280 D CB 0.202 40.945 40.800 -0.094 0.000 0.925 280 D HN 0.493 nan 8.370 nan 0.000 0.485 281 A N 0.293 123.049 122.820 -0.105 0.000 2.275 281 A HA 0.412 4.786 4.320 0.090 0.000 0.212 281 A C 1.151 178.685 177.584 -0.085 0.000 1.201 281 A CA 0.175 52.162 52.037 -0.083 0.000 0.843 281 A CB -0.003 18.956 19.000 -0.067 0.000 0.873 281 A HN 0.150 nan 8.150 nan 0.000 0.492 282 A N 0.486 123.236 122.820 -0.116 0.000 2.462 282 A HA 0.462 4.836 4.320 0.090 0.000 0.243 282 A C -0.025 177.508 177.584 -0.086 0.000 1.076 282 A CA 0.025 51.996 52.037 -0.111 0.000 0.773 282 A CB 0.052 18.951 19.000 -0.170 0.000 1.010 282 A HN 0.525 nan 8.150 nan 0.000 0.493 283 E N 1.288 121.458 120.200 -0.050 0.000 2.210 283 E HA 0.538 4.942 4.350 0.090 0.000 0.266 283 E C -1.346 175.251 176.600 -0.004 0.000 0.883 283 E CA -0.402 55.980 56.400 -0.030 0.000 0.761 283 E CB 1.871 31.560 29.700 -0.020 0.000 1.156 283 E HN 0.588 nan 8.360 nan 0.000 0.412 284 L N 2.550 123.776 121.223 0.006 0.000 2.329 284 L HA 0.478 4.872 4.340 0.090 0.000 0.279 284 L C -0.744 176.139 176.870 0.022 0.000 1.014 284 L CA -1.031 53.833 54.840 0.040 0.000 0.814 284 L CB 1.392 43.495 42.059 0.074 0.000 1.257 284 L HN 0.391 nan 8.230 nan 0.000 0.424 285 D N 2.732 123.144 120.400 0.020 0.000 2.344 285 D HA 0.512 5.206 4.640 0.090 0.000 0.239 285 D C -0.790 175.505 176.300 -0.007 0.000 1.064 285 D CA -0.089 53.912 54.000 0.001 0.000 0.829 285 D CB 2.578 43.375 40.800 -0.006 0.000 1.129 285 D HN 0.038 nan 8.370 nan 0.000 0.506 286 V N 4.172 124.075 119.914 -0.018 0.000 2.509 286 V HA 0.338 4.512 4.120 0.090 0.000 0.289 286 V C -2.067 174.001 176.094 -0.044 0.000 1.026 286 V CA -1.270 61.007 62.300 -0.039 0.000 0.872 286 V CB 1.568 33.369 31.823 -0.036 0.000 1.017 286 V HN 0.448 nan 8.190 nan 0.000 0.436 287 P HA 0.564 nan 4.420 nan 0.000 0.276 287 P C -0.277 176.990 177.300 -0.055 0.000 1.252 287 P CA -0.275 62.783 63.100 -0.070 0.000 0.802 287 P CB 1.176 32.831 31.700 -0.076 0.000 1.035 288 A N 1.799 124.580 122.820 -0.064 0.000 2.407 288 A HA 0.205 4.579 4.320 0.090 0.000 0.248 288 A C 0.146 177.702 177.584 -0.048 0.000 1.082 288 A CA -0.422 51.585 52.037 -0.050 0.000 0.785 288 A CB -0.156 18.810 19.000 -0.058 0.000 1.020 288 A HN 0.468 nan 8.150 nan 0.000 0.489 289 K N 1.541 121.920 120.400 -0.035 0.000 2.206 289 K HA 0.462 4.836 4.320 0.090 0.000 0.268 289 K C -1.202 175.379 176.600 -0.032 0.000 1.111 289 K CA 0.013 56.282 56.287 -0.031 0.000 0.955 289 K CB 0.546 33.033 32.500 -0.022 0.000 1.406 289 K HN 0.388 nan 8.250 nan 0.000 0.427 290 V N 1.467 121.356 119.914 -0.041 0.000 2.971 290 V HA 0.089 4.263 4.120 0.090 0.000 0.309 290 V C -0.501 175.567 176.094 -0.044 0.000 1.130 290 V CA -1.225 61.048 62.300 -0.044 0.000 0.964 290 V CB 2.271 34.056 31.823 -0.062 0.000 1.029 290 V HN 0.581 nan 8.190 nan 0.000 0.427 291 D N 2.239 122.616 120.400 -0.038 0.000 2.583 291 D HA -0.005 4.689 4.640 0.090 0.000 0.232 291 D C 0.830 177.103 176.300 -0.045 0.000 1.128 291 D CA 0.481 54.459 54.000 -0.035 0.000 0.859 291 D CB 0.765 41.548 40.800 -0.029 0.000 1.169 291 D HN 0.543 nan 8.370 nan 0.000 0.481 292 D N 1.648 122.023 120.400 -0.041 0.000 2.149 292 D HA -0.185 4.510 4.640 0.090 0.000 0.198 292 D C 2.039 178.310 176.300 -0.048 0.000 0.990 292 D CA 1.012 54.985 54.000 -0.046 0.000 0.839 292 D CB 0.050 40.828 40.800 -0.036 0.000 0.948 292 D HN 0.581 nan 8.370 nan 0.000 0.460 293 Q N 0.669 120.445 119.800 -0.040 0.000 2.079 293 Q HA -0.071 4.323 4.340 0.090 0.000 0.200 293 Q C 2.355 178.326 176.000 -0.049 0.000 0.974 293 Q CA 0.954 56.734 55.803 -0.038 0.000 0.840 293 Q CB -0.879 27.843 28.738 -0.027 0.000 0.898 293 Q HN 0.204 nan 8.270 nan 0.000 0.430 294 V N 2.191 122.073 119.914 -0.053 0.000 2.358 294 V HA -0.201 3.974 4.120 0.090 0.000 0.246 294 V C 2.677 178.706 176.094 -0.107 0.000 1.047 294 V CA 1.713 63.971 62.300 -0.069 0.000 1.035 294 V CB -1.106 30.681 31.823 -0.059 0.000 0.658 294 V HN 0.489 nan 8.190 nan 0.000 0.452 295 A N -0.043 122.714 122.820 -0.106 0.000 1.940 295 A HA -0.291 4.083 4.320 0.090 0.000 0.219 295 A C 2.181 179.683 177.584 -0.136 0.000 1.176 295 A CA 2.265 54.221 52.037 -0.135 0.000 0.631 295 A CB -0.494 18.439 19.000 -0.112 0.000 0.814 295 A HN 0.568 nan 8.150 nan 0.000 0.446 296 E N 0.153 120.294 120.200 -0.098 0.000 2.072 296 E HA -0.012 4.393 4.350 0.090 0.000 0.191 296 E C 2.038 178.588 176.600 -0.083 0.000 0.985 296 E CA 1.540 57.891 56.400 -0.081 0.000 0.801 296 E CB -0.512 29.155 29.700 -0.054 0.000 0.750 296 E HN 0.453 nan 8.360 nan 0.000 0.452 297 A N 0.579 123.349 122.820 -0.083 0.000 1.902 297 A HA -0.137 4.237 4.320 0.090 0.000 0.217 297 A C 2.386 179.898 177.584 -0.119 0.000 1.181 297 A CA 1.532 53.525 52.037 -0.073 0.000 0.623 297 A CB -0.720 18.246 19.000 -0.058 0.000 0.818 297 A HN 0.361 nan 8.150 nan 0.000 0.443 298 I N -0.978 119.459 120.570 -0.222 0.000 2.252 298 I HA -0.263 3.961 4.170 0.090 0.000 0.245 298 I C 2.772 178.680 176.117 -0.349 0.000 1.102 298 I CA 1.332 62.359 61.300 -0.454 0.000 1.385 298 I CB -0.312 37.292 38.000 -0.660 0.000 1.064 298 I HN 0.302 nan 8.210 nan 0.000 0.414 299 R N 0.209 120.580 120.500 -0.215 0.000 2.081 299 R HA -0.181 4.213 4.340 0.090 0.000 0.235 299 R C 2.344 178.630 176.300 -0.023 0.000 1.131 299 R CA 1.076 57.109 56.100 -0.111 0.000 0.960 299 R CB -0.267 29.966 30.300 -0.111 0.000 0.856 299 R HN 0.365 nan 8.270 nan 0.000 0.436 300 Q N 0.732 120.518 119.800 -0.023 0.000 2.084 300 Q HA -0.110 4.284 4.340 0.090 0.000 0.202 300 Q C 2.279 178.322 176.000 0.072 0.000 0.978 300 Q CA 1.357 57.172 55.803 0.021 0.000 0.844 300 Q CB -0.256 28.489 28.738 0.011 0.000 0.898 300 Q HN 0.408 nan 8.270 nan 0.000 0.426 301 L N -0.015 121.260 121.223 0.086 0.000 2.083 301 L HA -0.184 4.210 4.340 0.090 0.000 0.209 301 L C 2.417 179.464 176.870 0.296 0.000 1.083 301 L CA 1.105 56.063 54.840 0.197 0.000 0.752 301 L CB -0.679 41.544 42.059 0.275 0.000 0.899 301 L HN 0.123 nan 8.230 nan 0.000 0.433 302 A N 0.342 123.369 122.820 0.345 0.000 1.877 302 A HA -0.179 4.196 4.320 0.090 0.000 0.216 302 A C 2.169 179.896 177.584 0.238 0.000 1.186 302 A CA 1.319 53.571 52.037 0.359 0.000 0.620 302 A CB -0.476 18.719 19.000 0.325 0.000 0.822 302 A HN 0.243 nan 8.150 nan 0.000 0.443 303 I N -0.085 120.584 120.570 0.166 0.000 2.151 303 I HA -0.243 3.981 4.170 0.090 0.000 0.243 303 I C 2.567 178.792 176.117 0.180 0.000 1.080 303 I CA 1.678 63.057 61.300 0.133 0.000 1.339 303 I CB -1.305 36.739 38.000 0.074 0.000 1.039 303 I HN 0.363 nan 8.210 nan 0.000 0.409 304 R N 0.337 120.931 120.500 0.157 0.000 2.092 304 R HA -0.047 4.347 4.340 0.090 0.000 0.231 304 R C 2.386 178.777 176.300 0.153 0.000 1.119 304 R CA 1.287 57.472 56.100 0.142 0.000 0.970 304 R CB -0.316 30.052 30.300 0.113 0.000 0.864 304 R HN 0.367 nan 8.270 nan 0.000 0.440 305 A N 0.876 123.795 122.820 0.164 0.000 1.877 305 A HA -0.206 4.168 4.320 0.090 0.000 0.216 305 A C 1.953 179.624 177.584 0.144 0.000 1.186 305 A CA 1.146 53.257 52.037 0.123 0.000 0.620 305 A CB -0.708 18.343 19.000 0.084 0.000 0.822 305 A HN 0.361 nan 8.150 nan 0.000 0.443 306 F N 0.949 120.933 119.950 0.057 0.000 2.065 306 F HA -0.215 4.344 4.527 0.053 0.000 0.298 306 F C 2.558 178.385 175.800 0.046 0.000 1.112 306 F CA 1.824 59.857 58.000 0.055 0.000 1.212 306 F CB -0.293 38.752 39.000 0.076 0.000 0.975 306 F HN 0.254 nan 8.300 nan 0.000 0.476 307 A N 0.076 123.095 122.820 0.331 0.000 1.969 307 A HA -0.040 4.334 4.320 0.090 0.000 0.218 307 A C 2.316 179.949 177.584 0.082 0.000 1.169 307 A CA 1.479 53.639 52.037 0.205 0.000 0.635 307 A CB -1.479 17.632 19.000 0.186 0.000 0.810 307 A HN 0.522 nan 8.150 nan 0.000 0.445 308 A N 0.503 123.367 122.820 0.073 0.000 1.972 308 A HA -0.055 4.320 4.320 0.090 0.000 0.219 308 A C 1.910 179.503 177.584 0.016 0.000 1.169 308 A CA 1.482 53.547 52.037 0.046 0.000 0.635 308 A CB -0.672 18.359 19.000 0.051 0.000 0.810 308 A HN 1.069 nan 8.150 nan 0.000 0.446 309 I N -5.619 114.934 120.570 -0.027 0.000 3.904 309 I HA 0.271 4.495 4.170 0.090 0.000 0.333 309 I C 0.125 176.185 176.117 -0.095 0.000 1.361 309 I CA 0.391 61.660 61.300 -0.052 0.000 1.116 309 I CB 0.160 38.114 38.000 -0.076 0.000 1.028 309 I HN 0.070 nan 8.210 nan 0.000 0.398 310 D N 1.246 121.593 120.400 -0.088 0.000 2.772 310 D HA -0.220 4.474 4.640 0.090 0.000 0.233 310 D C 0.243 176.418 176.300 -0.210 0.000 1.143 310 D CA 0.395 54.342 54.000 -0.089 0.000 0.700 310 D CB -1.485 39.291 40.800 -0.040 0.000 1.076 310 D HN 0.592 nan 8.370 nan 0.000 0.430 311 C N 0.087 119.097 119.300 -0.484 0.000 2.745 311 C HA 0.454 4.968 4.460 0.090 0.000 0.387 311 C C 0.981 175.635 174.990 -0.560 0.000 1.312 311 C CA -0.016 58.536 59.018 -0.775 0.000 2.204 311 C CB -0.019 26.790 27.740 -1.552 0.000 2.686 311 C HN 0.349 nan 8.230 nan 0.000 0.705 312 R N 1.303 121.643 120.500 -0.267 0.000 2.795 312 R HA 0.553 4.947 4.340 0.090 0.000 0.275 312 R C 0.824 177.273 176.300 0.247 0.000 0.981 312 R CA 0.078 56.233 56.100 0.092 0.000 0.917 312 R CB 1.368 31.664 30.300 -0.007 0.000 1.202 312 R HN 1.109 nan 8.270 nan 0.000 0.469 313 G N 1.416 110.405 108.800 0.314 0.000 4.039 313 G HA2 -0.317 3.698 3.960 0.090 0.000 0.220 313 G HA3 -0.317 3.698 3.960 0.090 0.000 0.220 313 G C -0.177 174.872 174.900 0.248 0.000 1.391 313 G CA 0.629 45.835 45.100 0.177 0.000 0.920 313 G HN 0.679 nan 8.290 nan 0.000 0.599 314 L N -3.738 117.719 121.223 0.390 0.000 2.866 314 L HA 0.834 5.228 4.340 0.090 0.000 0.262 314 L C -0.743 176.345 176.870 0.363 0.000 0.986 314 L CA -0.516 54.525 54.840 0.335 0.000 0.925 314 L CB 1.420 43.498 42.059 0.030 0.000 1.484 314 L HN 2.081 nan 8.230 nan 0.000 0.414 315 A N 1.390 124.413 122.820 0.338 0.000 2.599 315 A HA 0.759 5.133 4.320 0.090 0.000 0.294 315 A C -1.728 175.997 177.584 0.236 0.000 1.055 315 A CA -0.688 51.477 52.037 0.213 0.000 0.683 315 A CB 2.087 21.244 19.000 0.261 0.000 1.278 315 A HN 0.944 nan 8.150 nan 0.000 0.412 316 R N 1.249 121.813 120.500 0.106 0.000 2.338 316 R HA 0.668 5.062 4.340 0.090 0.000 0.317 316 R C -1.628 174.671 176.300 -0.002 0.000 0.968 316 R CA -0.336 55.815 56.100 0.085 0.000 0.849 316 R CB 1.342 31.630 30.300 -0.020 0.000 1.128 316 R HN 0.539 nan 8.270 nan 0.000 0.448 317 V N 3.775 123.690 119.914 0.002 0.000 2.398 317 V HA 0.187 4.361 4.120 0.090 0.000 0.286 317 V C -0.455 175.508 176.094 -0.218 0.000 1.026 317 V CA -0.716 61.509 62.300 -0.125 0.000 0.868 317 V CB 1.469 33.235 31.823 -0.096 0.000 0.982 317 V HN 0.763 nan 8.190 nan 0.000 0.443 318 D N 3.825 124.034 120.400 -0.317 0.000 2.329 318 D HA 0.500 5.194 4.640 0.090 0.000 0.232 318 D C -0.974 175.164 176.300 -0.269 0.000 1.088 318 D CA -0.046 53.824 54.000 -0.217 0.000 0.835 318 D CB 0.580 41.318 40.800 -0.104 0.000 1.078 318 D HN 0.232 nan 8.370 nan 0.000 0.495 319 F N 2.839 122.752 119.950 -0.062 0.000 2.492 319 F HA 0.532 5.097 4.527 0.063 0.000 0.327 319 F C -0.231 175.524 175.800 -0.076 0.000 1.079 319 F CA -0.931 57.076 58.000 0.011 0.000 0.967 319 F CB 1.236 40.232 39.000 -0.007 0.000 1.169 319 F HN 0.179 nan 8.300 nan 0.000 0.472 320 F N 2.423 122.519 119.950 0.244 0.000 2.458 320 F HA 0.445 5.024 4.527 0.087 0.000 0.336 320 F C -0.216 175.680 175.800 0.160 0.000 1.114 320 F CA -0.765 57.343 58.000 0.180 0.000 0.987 320 F CB 1.325 40.410 39.000 0.142 0.000 1.130 320 F HN 0.127 nan 8.300 nan 0.000 0.458 321 L N 4.420 125.790 121.223 0.245 0.000 2.334 321 L HA 0.223 4.617 4.340 0.090 0.000 0.286 321 L C 0.612 177.586 176.870 0.174 0.000 1.108 321 L CA -0.365 54.572 54.840 0.161 0.000 0.875 321 L CB -0.159 41.949 42.059 0.082 0.000 1.246 321 L HN 0.740 nan 8.230 nan 0.000 0.439 322 T N -2.546 112.108 114.554 0.166 0.000 2.849 322 T HA 0.150 4.554 4.350 0.090 0.000 0.276 322 T C 0.939 175.691 174.700 0.087 0.000 0.971 322 T CA -0.795 61.383 62.100 0.129 0.000 0.949 322 T CB 1.357 70.292 68.868 0.111 0.000 1.093 322 T HN 0.381 nan 8.240 nan 0.000 0.545 323 D N 0.424 120.865 120.400 0.068 0.000 2.149 323 D HA -0.076 4.618 4.640 0.090 0.000 0.198 323 D C 1.091 177.418 176.300 0.045 0.000 0.990 323 D CA 1.252 55.282 54.000 0.049 0.000 0.839 323 D CB -0.236 40.587 40.800 0.039 0.000 0.948 323 D HN 0.601 nan 8.370 nan 0.000 0.460 324 D N -0.235 120.195 120.400 0.050 0.000 2.328 324 D HA 0.312 5.006 4.640 0.090 0.000 0.221 324 D C 1.258 177.591 176.300 0.054 0.000 1.072 324 D CA 0.493 54.521 54.000 0.046 0.000 0.850 324 D CB 0.540 41.366 40.800 0.043 0.000 0.922 324 D HN 0.232 nan 8.370 nan 0.000 0.516 325 G N 0.871 109.709 108.800 0.063 0.000 2.549 325 G HA2 -0.156 3.858 3.960 0.090 0.000 0.404 325 G HA3 -0.156 3.858 3.960 0.090 0.000 0.404 325 G C -2.833 172.128 174.900 0.102 0.000 1.292 325 G CA -1.238 43.902 45.100 0.067 0.000 0.935 325 G HN -0.066 nan 8.290 nan 0.000 0.512 326 P HA 0.463 nan 4.420 nan 0.000 0.267 326 P C -0.287 177.155 177.300 0.236 0.000 1.205 326 P CA -0.159 63.048 63.100 0.179 0.000 0.765 326 P CB 1.265 33.038 31.700 0.121 0.000 0.828 327 V N 5.220 125.314 119.914 0.300 0.000 2.588 327 V HA 0.346 4.521 4.120 0.090 0.000 0.304 327 V C 0.306 176.540 176.094 0.233 0.000 1.042 327 V CA -0.693 61.751 62.300 0.239 0.000 0.877 327 V CB 1.957 33.887 31.823 0.177 0.000 0.996 327 V HN 0.381 nan 8.190 nan 0.000 0.425 328 I N 3.617 124.237 120.570 0.083 0.000 2.379 328 I HA 0.190 4.414 4.170 0.090 0.000 0.290 328 I C 1.175 177.266 176.117 -0.043 0.000 1.063 328 I CA 0.104 61.312 61.300 -0.152 0.000 1.351 328 I CB 0.635 38.501 38.000 -0.223 0.000 1.410 328 I HN 0.738 nan 8.210 nan 0.000 0.505 329 N N 5.035 123.740 118.700 0.008 0.000 2.409 329 N HA 0.019 4.813 4.740 0.090 0.000 0.174 329 N C 0.084 175.605 175.510 0.018 0.000 1.037 329 N CA 0.575 53.680 53.050 0.092 0.000 0.898 329 N CB 0.622 39.311 38.487 0.335 0.000 1.010 329 N HN 0.701 nan 8.380 nan 0.000 0.445 330 E N -0.437 119.730 120.200 -0.054 0.000 2.363 330 E HA 0.241 4.645 4.350 0.090 0.000 0.281 330 E C -1.832 174.699 176.600 -0.115 0.000 0.953 330 E CA -0.657 55.709 56.400 -0.056 0.000 0.778 330 E CB 1.424 31.124 29.700 0.000 0.000 1.220 330 E HN 0.145 nan 8.360 nan 0.000 0.431 331 I N 3.797 124.318 120.570 -0.081 0.000 2.389 331 I HA 0.413 4.637 4.170 0.090 0.000 0.288 331 I C -1.410 174.685 176.117 -0.038 0.000 0.999 331 I CA -0.615 60.645 61.300 -0.068 0.000 1.129 331 I CB 1.033 39.000 38.000 -0.055 0.000 1.288 331 I HN 0.375 nan 8.210 nan 0.000 0.444 332 N N 4.824 123.508 118.700 -0.027 0.000 2.424 332 N HA 0.197 4.991 4.740 0.090 0.000 0.271 332 N C 0.474 175.980 175.510 -0.006 0.000 0.985 332 N CA -0.175 52.869 53.050 -0.010 0.000 0.921 332 N CB 1.812 40.298 38.487 -0.003 0.000 1.149 332 N HN 0.750 nan 8.380 nan 0.000 0.492 333 T N 0.455 115.005 114.554 -0.006 0.000 3.107 333 T HA 0.236 4.640 4.350 0.090 0.000 0.249 333 T C 0.775 175.487 174.700 0.020 0.000 1.096 333 T CA 0.211 62.306 62.100 -0.008 0.000 1.012 333 T CB -0.170 68.680 68.868 -0.030 0.000 0.977 333 T HN 0.508 nan 8.240 nan 0.000 0.527 334 M N 1.907 121.528 119.600 0.036 0.000 2.693 334 M HA 0.391 4.925 4.480 0.090 0.000 0.224 334 M C -2.898 173.455 176.300 0.087 0.000 1.149 334 M CA -1.766 53.585 55.300 0.086 0.000 0.622 334 M CB 1.216 33.879 32.600 0.105 0.000 1.443 334 M HN -0.089 nan 8.290 nan 0.000 0.431 335 P HA 0.174 nan 4.420 nan 0.000 0.271 335 P C 0.524 177.820 177.300 -0.008 0.000 1.233 335 P CA -0.071 62.972 63.100 -0.095 0.000 0.789 335 P CB 0.528 31.980 31.700 -0.413 0.000 0.951 336 G N -0.349 108.433 108.800 -0.030 0.000 2.527 336 G HA2 0.260 4.274 3.960 0.090 0.000 0.248 336 G HA3 0.260 4.274 3.960 0.090 0.000 0.248 336 G C -0.558 174.323 174.900 -0.032 0.000 1.231 336 G CA -0.258 44.858 45.100 0.028 0.000 0.838 336 G HN 0.397 nan 8.290 nan 0.000 0.570 337 F N -0.212 119.773 119.950 0.059 0.000 2.729 337 F HA 0.197 4.778 4.527 0.090 0.000 0.315 337 F C 1.836 177.689 175.800 0.089 0.000 1.102 337 F CA -0.086 58.001 58.000 0.145 0.000 1.204 337 F CB 0.515 39.618 39.000 0.172 0.000 1.052 337 F HN 0.527 nan 8.300 nan 0.000 0.551 338 T N -2.237 112.391 114.554 0.123 0.000 2.860 338 T HA 0.069 4.473 4.350 0.090 0.000 0.299 338 T C 1.608 176.269 174.700 -0.066 0.000 1.045 338 T CA 0.219 62.348 62.100 0.048 0.000 1.071 338 T CB 1.279 70.164 68.868 0.028 0.000 0.985 338 T HN 0.287 nan 8.240 nan 0.000 0.537 339 T N -0.164 114.338 114.554 -0.086 0.000 2.977 339 T HA -0.083 4.321 4.350 0.090 0.000 0.271 339 T C 1.656 176.279 174.700 -0.128 0.000 1.105 339 T CA 1.245 63.225 62.100 -0.199 0.000 1.116 339 T CB -0.890 67.927 68.868 -0.085 0.000 0.878 339 T HN 0.826 nan 8.240 nan 0.000 0.509 340 I N -1.509 119.039 120.570 -0.035 0.000 3.976 340 I HA 0.399 4.623 4.170 0.090 0.000 0.337 340 I C 0.189 176.379 176.117 0.121 0.000 1.359 340 I CA -0.833 60.486 61.300 0.033 0.000 1.098 340 I CB 0.075 38.107 38.000 0.054 0.000 1.027 340 I HN -0.083 nan 8.210 nan 0.000 0.394 341 S N 1.505 117.227 115.700 0.035 0.000 2.584 341 S HA 0.100 4.624 4.470 0.090 0.000 0.270 341 S C 0.867 175.437 174.600 -0.051 0.000 1.346 341 S CA -0.274 57.901 58.200 -0.042 0.000 1.018 341 S CB 1.217 64.364 63.200 -0.089 0.000 0.899 341 S HN 0.452 nan 8.310 nan 0.000 0.542 342 M N 1.778 121.309 119.600 -0.115 0.000 2.159 342 M HA -0.066 4.468 4.480 0.090 0.000 0.263 342 M C 1.584 177.870 176.300 -0.024 0.000 1.063 342 M CA 1.657 56.954 55.300 -0.005 0.000 1.110 342 M CB -0.755 31.883 32.600 0.064 0.000 1.374 342 M HN 0.805 nan 8.290 nan 0.000 0.411 343 Y N 0.595 120.812 120.300 -0.139 0.000 2.089 343 Y HA -0.118 4.482 4.550 0.083 0.000 0.282 343 Y C -0.902 174.996 175.900 -0.004 0.000 1.139 343 Y CA 2.221 60.272 58.100 -0.082 0.000 1.123 343 Y CB -1.771 36.623 38.460 -0.110 0.000 0.980 343 Y HN 0.222 nan 8.280 nan 0.000 0.493 344 P HA -0.155 nan 4.420 nan 0.000 0.216 344 P C 1.249 178.484 177.300 -0.108 0.000 1.150 344 P CA 2.179 65.206 63.100 -0.122 0.000 0.837 344 P CB -0.080 31.335 31.700 -0.476 0.000 0.786 345 R N -1.097 119.339 120.500 -0.107 0.000 2.073 345 R HA -0.043 4.351 4.340 0.090 0.000 0.234 345 R C 2.430 178.666 176.300 -0.107 0.000 1.134 345 R CA 1.551 57.603 56.100 -0.080 0.000 0.952 345 R CB -0.784 29.492 30.300 -0.039 0.000 0.850 345 R HN 0.239 nan 8.270 nan 0.000 0.433 346 M N -1.008 118.483 119.600 -0.182 0.000 2.080 346 M HA -0.230 4.304 4.480 0.090 0.000 0.260 346 M C 1.906 177.979 176.300 -0.379 0.000 1.068 346 M CA 1.872 56.983 55.300 -0.316 0.000 1.109 346 M CB -0.368 31.962 32.600 -0.449 0.000 1.342 346 M HN 0.250 nan 8.290 nan 0.000 0.405 347 W N 0.018 121.165 121.300 -0.256 0.000 2.358 347 W HA -0.130 4.577 4.660 0.077 0.000 0.303 347 W C 2.712 179.164 176.519 -0.112 0.000 1.208 347 W CA 1.107 58.326 57.345 -0.210 0.000 1.274 347 W CB -0.403 28.898 29.460 -0.265 0.000 1.138 347 W HN 0.239 nan 8.180 nan 0.000 0.515 348 A N 0.504 123.389 122.820 0.109 0.000 1.883 348 A HA -0.177 4.198 4.320 0.090 0.000 0.217 348 A C 2.032 179.632 177.584 0.026 0.000 1.186 348 A CA 2.496 54.573 52.037 0.067 0.000 0.624 348 A CB -1.414 17.600 19.000 0.023 0.000 0.822 348 A HN 0.220 nan 8.150 nan 0.000 0.444 349 A N -0.502 122.301 122.820 -0.028 0.000 2.024 349 A HA -0.047 4.327 4.320 0.090 0.000 0.220 349 A C 2.143 179.696 177.584 -0.052 0.000 1.164 349 A CA 1.898 53.906 52.037 -0.050 0.000 0.643 349 A CB -0.663 18.285 19.000 -0.085 0.000 0.806 349 A HN 0.492 nan 8.150 nan 0.000 0.451 350 S N -1.495 114.172 115.700 -0.056 0.000 2.603 350 S HA 0.365 4.889 4.470 0.090 0.000 0.220 350 S C 1.359 176.001 174.600 0.069 0.000 0.967 350 S CA 0.731 58.913 58.200 -0.031 0.000 0.920 350 S CB 0.010 63.142 63.200 -0.114 0.000 0.773 350 S HN 1.631 nan 8.310 nan 0.000 0.529 351 G N 0.768 109.612 108.800 0.073 0.000 2.157 351 G HA2 -0.230 3.784 3.960 0.090 0.000 0.239 351 G HA3 -0.230 3.784 3.960 0.090 0.000 0.239 351 G C -0.011 174.952 174.900 0.105 0.000 0.982 351 G CA -0.094 45.052 45.100 0.076 0.000 0.650 351 G HN 0.441 nan 8.290 nan 0.000 0.527 352 V N 2.793 122.805 119.914 0.163 0.000 2.293 352 V HA 0.450 4.624 4.120 0.090 0.000 0.275 352 V C 0.343 176.521 176.094 0.140 0.000 1.021 352 V CA -0.467 61.920 62.300 0.145 0.000 0.815 352 V CB 0.977 32.905 31.823 0.175 0.000 1.025 352 V HN 0.519 nan 8.190 nan 0.000 0.448 353 D N 2.593 123.058 120.400 0.109 0.000 2.368 353 D HA -0.059 4.636 4.640 0.090 0.000 0.240 353 D C 0.982 177.400 176.300 0.196 0.000 1.169 353 D CA -0.288 53.792 54.000 0.133 0.000 0.906 353 D CB 0.795 41.656 40.800 0.102 0.000 1.187 353 D HN 0.297 nan 8.370 nan 0.000 0.435 354 Y N 1.420 121.750 120.300 0.050 0.000 2.114 354 Y HA -0.064 4.539 4.550 0.088 0.000 0.282 354 Y C -0.976 174.960 175.900 0.060 0.000 1.165 354 Y CA 0.859 58.992 58.100 0.056 0.000 1.148 354 Y CB -1.616 36.876 38.460 0.053 0.000 0.972 354 Y HN 0.406 nan 8.280 nan 0.000 0.504 355 P HA -0.127 nan 4.420 nan 0.000 0.216 355 P C 1.705 179.030 177.300 0.042 0.000 1.150 355 P CA 2.673 65.779 63.100 0.010 0.000 0.837 355 P CB -0.123 31.607 31.700 0.051 0.000 0.786 356 T N -0.285 114.304 114.554 0.058 0.000 2.777 356 T HA -0.105 4.299 4.350 0.090 0.000 0.266 356 T C 1.669 176.380 174.700 0.018 0.000 1.040 356 T CA 0.774 62.901 62.100 0.044 0.000 1.141 356 T CB -0.881 68.007 68.868 0.033 0.000 0.868 356 T HN -0.014 nan 8.240 nan 0.000 0.444 357 L N 1.127 122.361 121.223 0.018 0.000 1.989 357 L HA 0.013 4.407 4.340 0.090 0.000 0.211 357 L C 2.159 179.054 176.870 0.041 0.000 1.071 357 L CA 1.653 56.482 54.840 -0.018 0.000 0.749 357 L CB -0.738 41.375 42.059 0.091 0.000 0.890 357 L HN 0.239 nan 8.230 nan 0.000 0.431 358 L N -0.832 120.404 121.223 0.022 0.000 2.046 358 L HA -0.178 4.216 4.340 0.090 0.000 0.208 358 L C 2.662 179.594 176.870 0.104 0.000 1.077 358 L CA 1.189 56.075 54.840 0.077 0.000 0.747 358 L CB -0.972 40.973 42.059 -0.191 0.000 0.896 358 L HN 0.376 nan 8.230 nan 0.000 0.432 359 A N -0.370 122.515 122.820 0.110 0.000 1.933 359 A HA -0.193 4.181 4.320 0.090 0.000 0.218 359 A C 2.364 180.041 177.584 0.155 0.000 1.175 359 A CA 2.298 54.480 52.037 0.242 0.000 0.628 359 A CB -0.878 18.313 19.000 0.318 0.000 0.814 359 A HN 0.400 nan 8.150 nan 0.000 0.444 360 T N 0.189 114.784 114.554 0.069 0.000 2.708 360 T HA -0.157 4.247 4.350 0.090 0.000 0.266 360 T C 1.955 176.657 174.700 0.003 0.000 1.037 360 T CA 1.813 63.920 62.100 0.012 0.000 1.146 360 T CB -0.333 68.496 68.868 -0.065 0.000 0.865 360 T HN 0.465 nan 8.240 nan 0.000 0.435 361 M N 0.248 119.856 119.600 0.014 0.000 2.108 361 M HA -0.018 4.516 4.480 0.090 0.000 0.261 361 M C 2.259 178.512 176.300 -0.078 0.000 1.066 361 M CA 1.645 56.933 55.300 -0.020 0.000 1.107 361 M CB -0.634 31.982 32.600 0.027 0.000 1.356 361 M HN 0.192 nan 8.290 nan 0.000 0.406 362 I N -0.064 120.475 120.570 -0.051 0.000 2.226 362 I HA -0.288 3.936 4.170 0.090 0.000 0.245 362 I C 2.540 178.656 176.117 -0.001 0.000 1.100 362 I CA 1.463 62.718 61.300 -0.075 0.000 1.374 362 I CB -0.393 37.525 38.000 -0.137 0.000 1.057 362 I HN 0.373 nan 8.210 nan 0.000 0.413 363 E N 0.299 120.532 120.200 0.054 0.000 2.077 363 E HA -0.211 4.193 4.350 0.090 0.000 0.193 363 E C 2.073 178.677 176.600 0.007 0.000 0.989 363 E CA 1.739 58.172 56.400 0.055 0.000 0.800 363 E CB 0.087 29.826 29.700 0.065 0.000 0.746 363 E HN 0.383 nan 8.360 nan 0.000 0.452 364 T N -0.538 114.007 114.554 -0.016 0.000 2.746 364 T HA -0.157 4.247 4.350 0.090 0.000 0.267 364 T C 1.907 176.577 174.700 -0.049 0.000 1.039 364 T CA 1.702 63.784 62.100 -0.030 0.000 1.142 364 T CB -0.443 68.404 68.868 -0.035 0.000 0.866 364 T HN 0.230 nan 8.240 nan 0.000 0.444 365 T N 1.178 115.682 114.554 -0.082 0.000 2.867 365 T HA 0.085 4.490 4.350 0.090 0.000 0.268 365 T C 1.891 176.542 174.700 -0.082 0.000 1.057 365 T CA 0.638 62.666 62.100 -0.121 0.000 1.136 365 T CB -0.378 68.368 68.868 -0.203 0.000 0.874 365 T HN 0.253 nan 8.240 nan 0.000 0.466 366 L N 0.509 121.705 121.223 -0.044 0.000 2.109 366 L HA 0.104 4.498 4.340 0.090 0.000 0.207 366 L C 3.099 179.962 176.870 -0.011 0.000 1.086 366 L CA 1.070 55.901 54.840 -0.015 0.000 0.760 366 L CB -0.609 41.461 42.059 0.017 0.000 0.910 366 L HN 0.278 nan 8.230 nan 0.000 0.437 367 A N 0.096 122.909 122.820 -0.012 0.000 1.933 367 A HA -0.173 4.201 4.320 0.090 0.000 0.218 367 A C 1.774 179.349 177.584 -0.015 0.000 1.175 367 A CA 0.792 52.824 52.037 -0.008 0.000 0.628 367 A CB -0.407 18.589 19.000 -0.007 0.000 0.814 367 A HN 0.363 nan 8.150 nan 0.000 0.444 368 R N 0.000 120.483 120.500 -0.028 0.000 2.786 368 R HA 0.000 4.394 4.340 0.090 0.000 0.208 368 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 368 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 368 R HN 0.000 nan 8.270 nan 0.000 0.535