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 2dfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAGIDEAG RGPVIGPMVI AAVVVDENSL PKLEELKVRD SKKLTPKRRE DATA SEQUENCE KLFNEILGVL DDYVILELPP DVIGSREGTL NEFEVENFAK ALNSLKVKPD DATA SEQUENCE VIYADAADVD EERFARELGE RLNFEAEVVA KHKADDIFPV VSAASILAKV DATA SEQUENCE TRDRAVEKLK EEYGEIGSGY PSDPRTRAFL ENYYREHGEF PPIVRKGWKT DATA SEQUENCE TQDMINKST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 2.152 122.558 120.400 0.010 0.000 2.316 2 K HA 0.613 4.933 4.320 -0.000 0.000 0.267 2 K C -1.271 175.346 176.600 0.027 0.000 1.025 2 K CA -0.482 55.810 56.287 0.008 0.000 0.896 2 K CB 0.723 33.213 32.500 -0.016 0.000 1.124 2 K HN 0.378 nan 8.250 nan 0.000 0.451 3 I N 1.985 122.585 120.570 0.050 0.000 2.392 3 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 3 I C 0.242 176.410 176.117 0.086 0.000 0.985 3 I CA -0.590 60.767 61.300 0.096 0.000 1.221 3 I CB 1.592 39.681 38.000 0.150 0.000 1.366 3 I HN 0.594 nan 8.210 nan 0.000 0.467 4 A N 3.815 126.696 122.820 0.100 0.000 2.380 4 A HA 0.954 5.274 4.320 -0.000 0.000 0.315 4 A C -0.279 177.378 177.584 0.122 0.000 1.101 4 A CA -0.488 51.599 52.037 0.083 0.000 0.771 4 A CB 1.505 20.540 19.000 0.057 0.000 1.287 4 A HN 0.801 nan 8.150 nan 0.000 0.436 5 G N -0.087 108.767 108.800 0.090 0.000 2.617 5 G HA2 0.599 4.559 3.960 -0.000 0.000 0.306 5 G HA3 0.599 4.559 3.960 -0.000 0.000 0.306 5 G C -1.365 173.569 174.900 0.056 0.000 1.360 5 G CA -0.350 44.812 45.100 0.103 0.000 0.983 5 G HN 0.986 nan 8.290 nan 0.000 0.496 6 I N 1.345 121.954 120.570 0.065 0.000 2.569 6 I HA 0.600 4.770 4.170 -0.000 0.000 0.290 6 I C -1.860 174.244 176.117 -0.021 0.000 1.088 6 I CA -0.713 60.560 61.300 -0.045 0.000 1.047 6 I CB 2.389 40.315 38.000 -0.125 0.000 1.237 6 I HN 0.507 nan 8.210 nan 0.000 0.421 7 D N 4.266 124.597 120.400 -0.114 0.000 2.752 7 D HA 0.461 5.101 4.640 -0.000 0.000 0.313 7 D C -1.565 174.710 176.300 -0.042 0.000 1.225 7 D CA -0.074 53.941 54.000 0.025 0.000 0.976 7 D CB 2.079 42.933 40.800 0.090 0.000 1.443 7 D HN 0.629 nan 8.370 nan 0.000 0.515 8 E N -0.393 119.876 120.200 0.114 0.000 2.423 8 E HA 0.843 5.193 4.350 -0.000 0.000 0.269 8 E C -1.648 175.013 176.600 0.101 0.000 0.948 8 E CA -1.062 55.410 56.400 0.121 0.000 0.802 8 E CB 1.604 31.460 29.700 0.261 0.000 1.339 8 E HN 0.422 nan 8.360 nan 0.000 0.445 9 A N -0.200 122.674 122.820 0.090 0.000 2.488 9 A HA 0.694 5.014 4.320 -0.000 0.000 0.295 9 A C 0.296 177.910 177.584 0.050 0.000 1.045 9 A CA -0.389 51.687 52.037 0.064 0.000 0.703 9 A CB 0.912 19.943 19.000 0.052 0.000 1.271 9 A HN 1.803 nan 8.150 nan 0.000 0.400 10 G N 1.241 110.056 108.800 0.024 0.000 2.203 10 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 10 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 10 G C 0.671 175.555 174.900 -0.028 0.000 1.058 10 G CA 0.703 45.789 45.100 -0.023 0.000 0.781 10 G HN 1.130 nan 8.290 nan 0.000 0.496 11 R N -0.326 120.179 120.500 0.009 0.000 2.100 11 R HA 0.176 4.516 4.340 -0.000 0.000 0.220 11 R C 2.692 178.974 176.300 -0.030 0.000 1.091 11 R CA 1.893 57.997 56.100 0.007 0.000 0.986 11 R CB -0.533 29.798 30.300 0.052 0.000 0.888 11 R HN 0.441 nan 8.270 nan 0.000 0.444 12 G N 1.878 110.686 108.800 0.014 0.000 2.464 12 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 12 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 12 G C -1.524 173.308 174.900 -0.114 0.000 1.218 12 G CA 0.078 45.248 45.100 0.118 0.000 0.794 12 G HN 0.349 nan 8.290 nan 0.000 0.542 13 P HA 0.072 nan 4.420 nan 0.000 0.269 13 P C 0.200 177.210 177.300 -0.483 0.000 1.217 13 P CA -0.001 62.626 63.100 -0.789 0.000 0.783 13 P CB 2.011 33.229 31.700 -0.802 0.000 0.898 14 V N 2.064 121.662 119.914 -0.527 0.000 3.483 14 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 14 V C 0.561 176.439 176.094 -0.360 0.000 1.389 14 V CA 0.012 62.008 62.300 -0.507 0.000 1.101 14 V CB -0.608 30.672 31.823 -0.905 0.000 0.971 14 V HN 0.339 nan 8.190 nan 0.000 0.434 15 I N 0.768 121.146 120.570 -0.321 0.000 2.474 15 I HA 0.733 4.903 4.170 -0.000 0.000 0.294 15 I C 0.643 176.636 176.117 -0.207 0.000 1.005 15 I CA 0.077 61.233 61.300 -0.239 0.000 1.113 15 I CB 1.598 39.463 38.000 -0.225 0.000 1.289 15 I HN 0.320 nan 8.210 nan 0.000 0.436 16 G N 6.595 115.297 108.800 -0.163 0.000 2.796 16 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.571 16 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.571 16 G C -3.054 171.795 174.900 -0.085 0.000 1.370 16 G CA -0.992 44.037 45.100 -0.119 0.000 0.856 16 G HN 0.449 nan 8.290 nan 0.000 0.538 17 P HA 0.464 nan 4.420 nan 0.000 0.276 17 P C -0.279 177.023 177.300 0.003 0.000 1.261 17 P CA -0.439 62.658 63.100 -0.006 0.000 0.800 17 P CB 1.026 32.737 31.700 0.017 0.000 1.066 18 M N 0.736 120.369 119.600 0.054 0.000 2.456 18 M HA 0.390 4.870 4.480 -0.000 0.000 0.324 18 M C -1.342 175.022 176.300 0.107 0.000 1.124 18 M CA -0.984 54.368 55.300 0.085 0.000 0.959 18 M CB 1.901 34.594 32.600 0.155 0.000 1.692 18 M HN 0.035 nan 8.290 nan 0.000 0.444 19 V N 5.326 125.294 119.914 0.091 0.000 2.540 19 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 19 V C -0.577 175.554 176.094 0.061 0.000 1.035 19 V CA -0.633 61.712 62.300 0.075 0.000 0.873 19 V CB 1.972 33.832 31.823 0.062 0.000 0.992 19 V HN 0.739 nan 8.190 nan 0.000 0.428 20 I N 3.804 124.387 120.570 0.022 0.000 2.410 20 I HA 0.726 4.896 4.170 -0.000 0.000 0.286 20 I C 0.150 176.215 176.117 -0.088 0.000 1.009 20 I CA -0.481 60.771 61.300 -0.080 0.000 1.111 20 I CB 1.804 39.714 38.000 -0.151 0.000 1.262 20 I HN 0.713 nan 8.210 nan 0.000 0.443 21 A N 5.303 128.065 122.820 -0.097 0.000 2.330 21 A HA 0.935 5.255 4.320 -0.000 0.000 0.327 21 A C -0.602 176.932 177.584 -0.084 0.000 1.155 21 A CA -0.510 51.498 52.037 -0.049 0.000 0.803 21 A CB 1.433 20.421 19.000 -0.020 0.000 1.208 21 A HN 0.771 nan 8.150 nan 0.000 0.477 22 A N 1.616 124.418 122.820 -0.030 0.000 2.359 22 A HA 0.702 5.022 4.320 -0.000 0.000 0.303 22 A C -0.332 177.274 177.584 0.038 0.000 1.066 22 A CA -0.187 51.836 52.037 -0.024 0.000 0.730 22 A CB 1.015 19.993 19.000 -0.036 0.000 1.211 22 A HN 2.171 nan 8.150 nan 0.000 0.439 23 V N 0.165 120.097 119.914 0.029 0.000 2.960 23 V HA 0.947 5.067 4.120 -0.000 0.000 0.315 23 V C -0.682 175.434 176.094 0.036 0.000 1.087 23 V CA -0.800 61.529 62.300 0.048 0.000 0.982 23 V CB 1.639 33.457 31.823 -0.008 0.000 1.039 23 V HN 0.735 nan 8.190 nan 0.000 0.437 24 V N 3.016 122.952 119.914 0.036 0.000 2.638 24 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 24 V C -0.562 175.542 176.094 0.016 0.000 1.052 24 V CA -0.432 61.880 62.300 0.019 0.000 0.885 24 V CB 1.699 33.518 31.823 -0.006 0.000 0.999 24 V HN 1.026 nan 8.190 nan 0.000 0.424 25 V N 3.750 123.674 119.914 0.017 0.000 2.760 25 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 25 V C -0.721 175.381 176.094 0.013 0.000 1.077 25 V CA -0.483 61.823 62.300 0.011 0.000 0.910 25 V CB 2.059 33.886 31.823 0.007 0.000 1.008 25 V HN 1.017 nan 8.190 nan 0.000 0.424 26 D N 3.670 124.074 120.400 0.007 0.000 2.414 26 D HA 0.006 4.646 4.640 -0.000 0.000 0.242 26 D C 1.013 177.321 176.300 0.013 0.000 1.129 26 D CA 0.659 54.664 54.000 0.007 0.000 0.885 26 D CB 1.681 42.482 40.800 0.002 0.000 1.198 26 D HN 0.872 nan 8.370 nan 0.000 0.437 27 E N 3.129 123.340 120.200 0.019 0.000 2.171 27 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 27 E C 1.084 177.693 176.600 0.015 0.000 0.997 27 E CA 1.398 57.812 56.400 0.023 0.000 0.810 27 E CB 0.038 29.755 29.700 0.029 0.000 0.738 27 E HN 0.555 nan 8.360 nan 0.000 0.467 28 N N -0.784 117.922 118.700 0.010 0.000 2.512 28 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 28 N C 1.025 176.538 175.510 0.004 0.000 1.073 28 N CA 0.614 53.668 53.050 0.007 0.000 0.911 28 N CB 0.215 38.705 38.487 0.005 0.000 0.964 28 N HN -0.018 nan 8.380 nan 0.000 0.447 29 S N 0.190 115.892 115.700 0.003 0.000 2.524 29 S HA 0.216 4.686 4.470 -0.000 0.000 0.215 29 S C 1.646 176.244 174.600 -0.002 0.000 0.986 29 S CA -0.314 57.886 58.200 -0.000 0.000 0.911 29 S CB 0.358 63.557 63.200 -0.002 0.000 0.805 29 S HN 0.240 nan 8.310 nan 0.000 0.501 30 L N 1.872 123.095 121.223 0.000 0.000 2.021 30 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 30 L C -0.874 175.991 176.870 -0.008 0.000 1.074 30 L CA 1.735 56.573 54.840 -0.004 0.000 0.760 30 L CB -1.493 40.565 42.059 -0.002 0.000 0.889 30 L HN 0.207 nan 8.230 nan 0.000 0.433 31 P HA -0.220 nan 4.420 nan 0.000 0.216 31 P C 1.222 178.517 177.300 -0.009 0.000 1.150 31 P CA 1.444 64.540 63.100 -0.007 0.000 0.843 31 P CB -0.023 31.675 31.700 -0.004 0.000 0.787 32 K N -0.732 119.663 120.400 -0.009 0.000 2.160 32 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 32 K C 1.999 178.590 176.600 -0.014 0.000 1.047 32 K CA 1.151 57.432 56.287 -0.011 0.000 0.930 32 K CB -0.689 31.804 32.500 -0.011 0.000 0.720 32 K HN 0.226 nan 8.250 nan 0.000 0.450 33 L N 0.799 122.012 121.223 -0.016 0.000 2.056 33 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 33 L C 2.339 179.200 176.870 -0.016 0.000 1.078 33 L CA 1.220 56.048 54.840 -0.020 0.000 0.749 33 L CB -0.336 41.711 42.059 -0.020 0.000 0.901 33 L HN 0.220 nan 8.230 nan 0.000 0.433 34 E N 0.117 120.308 120.200 -0.014 0.000 2.208 34 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 34 E C 1.935 178.528 176.600 -0.011 0.000 0.988 34 E CA 0.760 57.152 56.400 -0.014 0.000 0.828 34 E CB 0.068 29.760 29.700 -0.014 0.000 0.763 34 E HN 0.555 nan 8.360 nan 0.000 0.478 35 E N 0.450 120.644 120.200 -0.010 0.000 2.204 35 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 35 E C 1.864 178.460 176.600 -0.008 0.000 0.990 35 E CA 0.534 56.929 56.400 -0.008 0.000 0.821 35 E CB 0.040 29.735 29.700 -0.007 0.000 0.750 35 E HN 0.252 nan 8.360 nan 0.000 0.477 36 L N 0.426 121.643 121.223 -0.010 0.000 2.558 36 L HA 0.035 4.375 4.340 -0.000 0.000 0.225 36 L C 0.259 177.124 176.870 -0.007 0.000 1.128 36 L CA 0.007 54.842 54.840 -0.008 0.000 0.868 36 L CB 0.111 42.163 42.059 -0.012 0.000 1.006 36 L HN -0.058 nan 8.230 nan 0.000 0.454 37 K N -0.171 120.224 120.400 -0.009 0.000 3.077 37 K HA -0.176 4.144 4.320 -0.000 0.000 0.264 37 K C 1.300 177.896 176.600 -0.007 0.000 1.008 37 K CA 0.843 57.125 56.287 -0.008 0.000 0.740 37 K CB -2.164 30.332 32.500 -0.006 0.000 1.273 37 K HN 0.359 nan 8.250 nan 0.000 0.477 38 V N -2.638 117.271 119.914 -0.008 0.000 2.380 38 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 38 V C 2.203 178.296 176.094 -0.002 0.000 1.063 38 V CA 1.903 64.200 62.300 -0.006 0.000 1.055 38 V CB -0.477 31.339 31.823 -0.011 0.000 0.657 38 V HN 0.381 nan 8.190 nan 0.000 0.455 39 R N 0.758 121.254 120.500 -0.006 0.000 2.341 39 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 39 R C 0.858 177.154 176.300 -0.007 0.000 1.082 39 R CA 1.305 57.401 56.100 -0.007 0.000 1.017 39 R CB -0.267 30.022 30.300 -0.018 0.000 0.860 39 R HN 0.745 nan 8.270 nan 0.000 0.473 40 D N -0.880 119.517 120.400 -0.005 0.000 2.963 40 D HA 0.055 4.695 4.640 -0.000 0.000 0.361 40 D C 0.101 176.401 176.300 0.000 0.000 1.317 40 D CA -0.208 53.790 54.000 -0.004 0.000 0.832 40 D CB 0.445 41.240 40.800 -0.007 0.000 1.135 40 D HN 0.016 nan 8.370 nan 0.000 0.476 41 S N -0.876 114.827 115.700 0.005 0.000 2.540 41 S HA 0.124 4.594 4.470 -0.000 0.000 0.222 41 S C 1.537 176.144 174.600 0.012 0.000 1.008 41 S CA -0.411 57.794 58.200 0.009 0.000 0.939 41 S CB 0.096 63.304 63.200 0.014 0.000 0.865 41 S HN 0.112 nan 8.310 nan 0.000 0.499 42 K N 2.192 122.598 120.400 0.010 0.000 2.360 42 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 42 K C 1.937 178.541 176.600 0.007 0.000 1.046 42 K CA 1.329 57.623 56.287 0.011 0.000 0.945 42 K CB -0.127 32.379 32.500 0.010 0.000 0.750 42 K HN 0.684 nan 8.250 nan 0.000 0.464 43 K N 0.479 120.881 120.400 0.005 0.000 2.361 43 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 43 K C 0.459 177.060 176.600 0.003 0.000 1.039 43 K CA 0.100 56.388 56.287 0.002 0.000 1.001 43 K CB -0.021 32.478 32.500 -0.000 0.000 0.795 43 K HN -0.033 nan 8.250 nan 0.000 0.495 44 L N 3.147 124.373 121.223 0.005 0.000 2.467 44 L HA 0.051 4.391 4.340 -0.000 0.000 0.270 44 L C 0.851 177.723 176.870 0.003 0.000 1.205 44 L CA -0.408 54.435 54.840 0.005 0.000 0.828 44 L CB 0.401 42.465 42.059 0.009 0.000 1.101 44 L HN 0.244 nan 8.230 nan 0.000 0.479 45 T N -1.364 113.190 114.554 0.000 0.000 2.868 45 T HA 0.183 4.533 4.350 -0.000 0.000 0.292 45 T C -1.837 172.860 174.700 -0.005 0.000 1.028 45 T CA -1.571 60.527 62.100 -0.003 0.000 1.059 45 T CB 1.214 70.079 68.868 -0.005 0.000 0.991 45 T HN 0.355 nan 8.240 nan 0.000 0.531 46 P HA -0.103 nan 4.420 nan 0.000 0.215 46 P C 1.535 178.821 177.300 -0.024 0.000 1.157 46 P CA 1.384 64.473 63.100 -0.018 0.000 0.874 46 P CB 0.076 31.762 31.700 -0.024 0.000 0.790 47 K N -0.908 119.478 120.400 -0.022 0.000 2.097 47 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 47 K C 2.342 178.934 176.600 -0.014 0.000 1.049 47 K CA 1.066 57.338 56.287 -0.024 0.000 0.933 47 K CB -0.231 32.258 32.500 -0.019 0.000 0.717 47 K HN -0.018 nan 8.250 nan 0.000 0.442 48 R N 0.745 121.242 120.500 -0.005 0.000 2.148 48 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 48 R C 2.223 178.531 176.300 0.013 0.000 1.088 48 R CA 0.958 57.060 56.100 0.003 0.000 0.985 48 R CB 0.083 30.384 30.300 0.003 0.000 0.880 48 R HN 0.046 nan 8.270 nan 0.000 0.451 49 R N 0.044 120.552 120.500 0.013 0.000 2.119 49 R HA -0.113 4.227 4.340 -0.000 0.000 0.222 49 R C 1.740 178.072 176.300 0.052 0.000 1.088 49 R CA 1.317 57.438 56.100 0.034 0.000 0.984 49 R CB 0.085 30.402 30.300 0.029 0.000 0.884 49 R HN 0.095 nan 8.270 nan 0.000 0.447 50 E N 0.556 120.756 120.200 0.000 0.000 2.058 50 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 50 E C 1.749 178.365 176.600 0.025 0.000 0.997 50 E CA 1.338 57.710 56.400 -0.048 0.000 0.801 50 E CB 0.163 29.812 29.700 -0.084 0.000 0.746 50 E HN -0.017 nan 8.360 nan 0.000 0.450 51 K N 0.263 120.679 120.400 0.027 0.000 2.002 51 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 51 K C 2.237 178.879 176.600 0.070 0.000 1.048 51 K CA 0.901 57.213 56.287 0.040 0.000 0.930 51 K CB -0.791 31.721 32.500 0.022 0.000 0.714 51 K HN 0.266 nan 8.250 nan 0.000 0.438 52 L N 0.249 121.513 121.223 0.067 0.000 2.043 52 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 52 L C 2.387 179.312 176.870 0.092 0.000 1.075 52 L CA 1.362 56.238 54.840 0.061 0.000 0.752 52 L CB -0.332 41.755 42.059 0.048 0.000 0.891 52 L HN 0.114 nan 8.230 nan 0.000 0.432 53 F N 0.928 120.850 119.950 -0.046 0.000 2.069 53 F HA -0.328 4.199 4.527 0.001 0.000 0.298 53 F C 2.382 178.133 175.800 -0.081 0.000 1.113 53 F CA 2.051 60.010 58.000 -0.069 0.000 1.214 53 F CB -0.242 38.721 39.000 -0.062 0.000 0.978 53 F HN 0.186 nan 8.300 nan 0.000 0.474 54 N N 0.650 119.552 118.700 0.337 0.000 2.223 54 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 54 N C 1.628 177.168 175.510 0.050 0.000 1.016 54 N CA 1.610 54.776 53.050 0.192 0.000 0.863 54 N CB -0.387 38.187 38.487 0.145 0.000 0.983 54 N HN 0.572 nan 8.380 nan 0.000 0.429 55 E N 0.633 120.852 120.200 0.031 0.000 2.072 55 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 55 E C 2.014 178.588 176.600 -0.043 0.000 0.982 55 E CA 0.511 56.910 56.400 -0.002 0.000 0.803 55 E CB -0.026 29.676 29.700 0.003 0.000 0.755 55 E HN 0.337 nan 8.360 nan 0.000 0.453 56 I N 1.311 121.830 120.570 -0.084 0.000 2.226 56 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 56 I C 2.294 178.304 176.117 -0.178 0.000 1.100 56 I CA 1.014 62.229 61.300 -0.141 0.000 1.374 56 I CB -0.269 37.604 38.000 -0.212 0.000 1.057 56 I HN 0.126 nan 8.210 nan 0.000 0.413 57 L N 0.447 121.531 121.223 -0.231 0.000 2.127 57 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 57 L C 2.622 179.448 176.870 -0.074 0.000 1.089 57 L CA 1.406 56.116 54.840 -0.216 0.000 0.757 57 L CB -1.220 40.714 42.059 -0.209 0.000 0.899 57 L HN 0.353 nan 8.230 nan 0.000 0.434 58 G N -0.009 108.762 108.800 -0.049 0.000 2.470 58 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 58 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 58 G C 1.477 176.367 174.900 -0.016 0.000 1.121 58 G CA 1.074 46.164 45.100 -0.017 0.000 0.766 58 G HN 0.404 nan 8.290 nan 0.000 0.553 59 V N -1.899 117.998 119.914 -0.030 0.000 3.660 59 V HA 0.463 4.583 4.120 -0.000 0.000 0.276 59 V C 0.861 176.946 176.094 -0.015 0.000 1.317 59 V CA -0.295 61.992 62.300 -0.021 0.000 1.097 59 V CB -0.355 31.453 31.823 -0.025 0.000 0.863 59 V HN 0.120 nan 8.190 nan 0.000 0.438 60 L N 0.927 122.140 121.223 -0.016 0.000 2.371 60 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 60 L C 1.058 177.945 176.870 0.030 0.000 1.124 60 L CA -0.344 54.501 54.840 0.008 0.000 0.816 60 L CB 0.587 42.656 42.059 0.017 0.000 1.129 60 L HN 0.018 nan 8.230 nan 0.000 0.448 61 D N 0.219 120.632 120.400 0.022 0.000 2.249 61 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 61 D C 0.025 176.334 176.300 0.015 0.000 0.962 61 D CA 1.077 55.084 54.000 0.011 0.000 0.860 61 D CB 0.281 41.078 40.800 -0.006 0.000 0.955 61 D HN 0.594 nan 8.370 nan 0.000 0.505 62 D N -2.357 118.068 120.400 0.041 0.000 2.755 62 D HA 0.281 4.921 4.640 -0.000 0.000 0.277 62 D C -1.721 174.651 176.300 0.119 0.000 1.261 62 D CA -0.769 53.246 54.000 0.025 0.000 0.759 62 D CB 0.839 41.608 40.800 -0.051 0.000 1.279 62 D HN -0.068 nan 8.370 nan 0.000 0.420 63 Y N -1.240 119.024 120.300 -0.061 0.000 2.702 63 Y HA 0.708 5.258 4.550 -0.001 0.000 0.336 63 Y C -2.240 173.627 175.900 -0.055 0.000 1.203 63 Y CA -0.946 57.114 58.100 -0.067 0.000 1.072 63 Y CB 0.768 39.174 38.460 -0.091 0.000 1.327 63 Y HN 0.266 nan 8.280 nan 0.000 0.456 64 V N 3.200 123.171 119.914 0.095 0.000 2.808 64 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 64 V C -0.945 175.223 176.094 0.123 0.000 1.099 64 V CA -0.794 61.507 62.300 0.003 0.000 0.920 64 V CB 2.102 33.901 31.823 -0.040 0.000 1.014 64 V HN 0.734 nan 8.190 nan 0.000 0.425 65 I N 5.314 125.956 120.570 0.119 0.000 2.447 65 I HA 0.485 4.654 4.170 -0.000 0.000 0.287 65 I C -0.962 175.194 176.117 0.065 0.000 1.023 65 I CA -0.420 60.949 61.300 0.115 0.000 1.083 65 I CB 1.805 39.919 38.000 0.188 0.000 1.245 65 I HN 0.292 nan 8.210 nan 0.000 0.434 66 L N 6.235 127.481 121.223 0.038 0.000 2.298 66 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 66 L C -0.031 176.868 176.870 0.048 0.000 1.013 66 L CA -0.413 54.446 54.840 0.032 0.000 0.824 66 L CB 1.631 43.695 42.059 0.008 0.000 1.221 66 L HN 0.606 nan 8.230 nan 0.000 0.418 67 E N 4.867 125.100 120.200 0.054 0.000 2.046 67 E HA 0.317 4.667 4.350 -0.000 0.000 0.279 67 E C -0.981 175.660 176.600 0.069 0.000 0.989 67 E CA -0.543 55.893 56.400 0.061 0.000 0.798 67 E CB 0.742 30.474 29.700 0.054 0.000 1.086 67 E HN 0.514 nan 8.360 nan 0.000 0.399 68 L N 7.950 129.230 121.223 0.095 0.000 2.282 68 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 68 L C -1.895 175.043 176.870 0.113 0.000 1.075 68 L CA -2.073 52.846 54.840 0.132 0.000 0.839 68 L CB 0.328 42.528 42.059 0.234 0.000 1.219 68 L HN 0.400 nan 8.230 nan 0.000 0.434 69 P HA 0.074 nan 4.420 nan 0.000 0.269 69 P C -2.070 175.262 177.300 0.053 0.000 1.215 69 P CA -1.287 61.848 63.100 0.058 0.000 0.780 69 P CB 0.416 32.148 31.700 0.054 0.000 0.898 70 P HA -0.213 nan 4.420 nan 0.000 0.217 70 P C 0.916 178.222 177.300 0.008 0.000 1.148 70 P CA 1.475 64.567 63.100 -0.013 0.000 0.828 70 P CB -0.051 31.622 31.700 -0.045 0.000 0.783 71 D N -0.442 119.976 120.400 0.030 0.000 2.265 71 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 71 D C 1.582 177.918 176.300 0.061 0.000 0.977 71 D CA 0.919 54.945 54.000 0.043 0.000 0.871 71 D CB -0.106 40.724 40.800 0.049 0.000 0.925 71 D HN 0.147 nan 8.370 nan 0.000 0.485 72 V N 0.447 120.413 119.914 0.087 0.000 3.528 72 V HA 0.144 4.264 4.120 -0.000 0.000 0.294 72 V C 0.911 177.125 176.094 0.200 0.000 1.404 72 V CA -0.095 62.290 62.300 0.142 0.000 1.065 72 V CB 0.445 32.366 31.823 0.164 0.000 0.904 72 V HN 0.037 nan 8.190 nan 0.000 0.435 73 I N 2.327 122.930 120.570 0.054 0.000 2.308 73 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 73 I C 1.060 177.021 176.117 -0.260 0.000 1.078 73 I CA 0.586 61.743 61.300 -0.238 0.000 1.292 73 I CB 0.550 38.366 38.000 -0.307 0.000 1.423 73 I HN 0.302 nan 8.210 nan 0.000 0.493 74 G N 3.090 111.716 108.800 -0.290 0.000 2.665 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 74 G C 0.169 175.091 174.900 0.038 0.000 1.002 74 G CA -0.655 44.373 45.100 -0.120 0.000 0.893 74 G HN 0.472 nan 8.290 nan 0.000 0.586 75 S N 1.982 117.798 115.700 0.192 0.000 3.983 75 S HA 0.526 4.996 4.470 -0.000 0.000 0.194 75 S C 0.706 175.429 174.600 0.204 0.000 1.464 75 S CA -0.015 58.321 58.200 0.226 0.000 1.021 75 S CB 0.082 63.459 63.200 0.295 0.000 1.424 75 S HN 0.902 nan 8.310 nan 0.000 0.473 76 R N 0.033 120.611 120.500 0.130 0.000 2.826 76 R HA 0.383 4.723 4.340 -0.000 0.000 0.269 76 R C -2.146 174.194 176.300 0.067 0.000 1.031 76 R CA -0.886 55.279 56.100 0.108 0.000 0.900 76 R CB 0.200 30.582 30.300 0.136 0.000 1.318 76 R HN 0.047 nan 8.270 nan 0.000 0.447 77 E N 0.670 120.905 120.200 0.057 0.000 2.173 77 E HA 0.473 4.823 4.350 -0.000 0.000 0.249 77 E C 0.666 177.288 176.600 0.037 0.000 0.923 77 E CA 0.129 56.554 56.400 0.041 0.000 0.754 77 E CB 0.916 30.637 29.700 0.035 0.000 1.177 77 E HN 0.933 nan 8.360 nan 0.000 0.430 78 G N 3.174 111.994 108.800 0.034 0.000 5.059 78 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.336 78 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.336 78 G C 0.674 175.594 174.900 0.034 0.000 1.364 78 G CA 0.599 45.719 45.100 0.032 0.000 1.020 78 G HN 0.837 nan 8.290 nan 0.000 0.807 79 T N 0.113 114.688 114.554 0.035 0.000 2.871 79 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 79 T C 1.006 175.737 174.700 0.050 0.000 0.998 79 T CA 0.389 62.511 62.100 0.035 0.000 1.162 79 T CB 1.526 70.416 68.868 0.036 0.000 0.947 79 T HN 1.115 nan 8.240 nan 0.000 0.536 80 L N 3.489 124.738 121.223 0.044 0.000 2.801 80 L HA 0.159 4.499 4.340 -0.000 0.000 0.250 80 L C 1.606 178.546 176.870 0.116 0.000 1.222 80 L CA 0.335 55.222 54.840 0.078 0.000 1.054 80 L CB -1.401 40.683 42.059 0.041 0.000 1.330 80 L HN 0.876 nan 8.230 nan 0.000 0.426 81 N N -2.801 115.957 118.700 0.097 0.000 2.220 81 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 81 N C 1.281 176.874 175.510 0.139 0.000 1.023 81 N CA 0.330 53.446 53.050 0.110 0.000 0.856 81 N CB -0.215 38.332 38.487 0.101 0.000 0.997 81 N HN 0.259 nan 8.380 nan 0.000 0.429 82 E N 0.874 121.150 120.200 0.127 0.000 2.038 82 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 82 E C 1.730 178.413 176.600 0.138 0.000 1.000 82 E CA 0.971 57.437 56.400 0.110 0.000 0.803 82 E CB -0.460 29.302 29.700 0.103 0.000 0.750 82 E HN 0.421 nan 8.360 nan 0.000 0.448 83 F N 2.157 122.138 119.950 0.052 0.000 2.091 83 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 83 F C 2.148 178.008 175.800 0.100 0.000 1.103 83 F CA 1.771 59.812 58.000 0.067 0.000 1.228 83 F CB 0.024 39.060 39.000 0.060 0.000 0.984 83 F HN 0.001 nan 8.300 nan 0.000 0.477 84 E N -0.437 119.865 120.200 0.169 0.000 2.107 84 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 84 E C 2.352 178.965 176.600 0.022 0.000 0.982 84 E CA 1.213 57.653 56.400 0.067 0.000 0.809 84 E CB -0.236 29.439 29.700 -0.041 0.000 0.756 84 E HN 0.308 nan 8.360 nan 0.000 0.459 85 V N 1.628 121.575 119.914 0.055 0.000 2.343 85 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 85 V C 2.358 178.437 176.094 -0.025 0.000 1.051 85 V CA 1.919 64.199 62.300 -0.032 0.000 1.036 85 V CB -0.408 31.373 31.823 -0.071 0.000 0.654 85 V HN 0.284 nan 8.190 nan 0.000 0.451 86 E N 0.298 120.475 120.200 -0.038 0.000 2.031 86 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 86 E C 2.067 178.631 176.600 -0.060 0.000 0.994 86 E CA 1.574 57.938 56.400 -0.060 0.000 0.800 86 E CB -0.078 29.574 29.700 -0.080 0.000 0.752 86 E HN 0.594 nan 8.360 nan 0.000 0.447 87 N N -0.338 118.293 118.700 -0.115 0.000 2.300 87 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 87 N C 1.679 177.251 175.510 0.102 0.000 1.016 87 N CA 0.640 53.640 53.050 -0.083 0.000 0.876 87 N CB -0.255 38.059 38.487 -0.290 0.000 0.979 87 N HN 0.137 nan 8.380 nan 0.000 0.432 88 F N 1.940 121.861 119.950 -0.048 0.000 2.134 88 F HA -0.074 4.452 4.527 -0.000 0.000 0.299 88 F C 2.465 178.258 175.800 -0.011 0.000 1.097 88 F CA 0.804 58.816 58.000 0.021 0.000 1.264 88 F CB -0.786 38.278 39.000 0.108 0.000 1.001 88 F HN 0.004 nan 8.300 nan 0.000 0.479 89 A N -0.533 122.373 122.820 0.144 0.000 1.930 89 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 89 A C 2.290 179.896 177.584 0.038 0.000 1.175 89 A CA 1.690 53.750 52.037 0.038 0.000 0.627 89 A CB -0.728 18.251 19.000 -0.035 0.000 0.815 89 A HN 0.350 nan 8.150 nan 0.000 0.443 90 K N -0.119 120.295 120.400 0.024 0.000 2.009 90 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 90 K C 2.175 178.787 176.600 0.020 0.000 1.049 90 K CA 1.430 57.725 56.287 0.013 0.000 0.929 90 K CB -0.387 32.107 32.500 -0.011 0.000 0.714 90 K HN 0.342 nan 8.250 nan 0.000 0.440 91 A N 1.380 124.204 122.820 0.006 0.000 1.883 91 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 91 A C 2.187 179.784 177.584 0.022 0.000 1.186 91 A CA 1.561 53.592 52.037 -0.010 0.000 0.624 91 A CB -0.718 18.243 19.000 -0.065 0.000 0.822 91 A HN 0.351 nan 8.150 nan 0.000 0.444 92 L N -0.220 121.043 121.223 0.066 0.000 2.046 92 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 92 L C 2.013 179.032 176.870 0.247 0.000 1.077 92 L CA 1.208 56.145 54.840 0.161 0.000 0.747 92 L CB -0.615 41.578 42.059 0.223 0.000 0.896 92 L HN 0.373 nan 8.230 nan 0.000 0.432 93 N N -0.669 118.171 118.700 0.233 0.000 2.520 93 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 93 N C 1.733 177.295 175.510 0.087 0.000 1.068 93 N CA 0.851 54.050 53.050 0.247 0.000 0.911 93 N CB 0.075 38.654 38.487 0.153 0.000 0.961 93 N HN 0.209 nan 8.380 nan 0.000 0.446 94 S N 0.267 115.988 115.700 0.036 0.000 2.528 94 S HA 0.188 4.658 4.470 -0.000 0.000 0.219 94 S C 0.882 175.449 174.600 -0.056 0.000 0.985 94 S CA -0.185 58.006 58.200 -0.014 0.000 0.914 94 S CB 0.369 63.557 63.200 -0.021 0.000 0.776 94 S HN 0.205 nan 8.310 nan 0.000 0.526 95 L N 1.841 123.021 121.223 -0.072 0.000 2.461 95 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 95 L C 1.280 178.061 176.870 -0.149 0.000 1.197 95 L CA -0.066 54.703 54.840 -0.119 0.000 0.836 95 L CB 0.522 42.502 42.059 -0.132 0.000 1.105 95 L HN 0.044 nan 8.230 nan 0.000 0.477 96 K N 1.369 121.688 120.400 -0.136 0.000 2.137 96 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 96 K C -0.041 176.473 176.600 -0.143 0.000 1.052 96 K CA 0.537 56.749 56.287 -0.125 0.000 0.961 96 K CB 0.244 32.682 32.500 -0.103 0.000 0.741 96 K HN 0.299 nan 8.250 nan 0.000 0.452 97 V N 3.651 123.479 119.914 -0.144 0.000 2.318 97 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 97 V C -0.360 175.607 176.094 -0.211 0.000 1.030 97 V CA -0.814 61.400 62.300 -0.143 0.000 0.844 97 V CB 0.930 32.698 31.823 -0.092 0.000 1.015 97 V HN 0.098 nan 8.190 nan 0.000 0.460 98 K N 7.278 127.504 120.400 -0.290 0.000 2.383 98 K HA 0.314 4.634 4.320 -0.000 0.000 0.286 98 K C -2.195 174.252 176.600 -0.255 0.000 1.051 98 K CA -1.711 54.291 56.287 -0.476 0.000 0.974 98 K CB 0.861 33.003 32.500 -0.597 0.000 0.968 98 K HN 0.393 nan 8.250 nan 0.000 0.475 99 P HA 0.209 nan 4.420 nan 0.000 0.276 99 P C -0.351 176.974 177.300 0.041 0.000 1.244 99 P CA -0.309 62.775 63.100 -0.027 0.000 0.801 99 P CB 1.224 32.938 31.700 0.023 0.000 1.006 100 D N -0.422 119.995 120.400 0.029 0.000 2.324 100 D HA 0.089 4.729 4.640 -0.000 0.000 0.212 100 D C 0.163 176.467 176.300 0.005 0.000 0.984 100 D CA 0.863 54.883 54.000 0.033 0.000 0.885 100 D CB 0.668 41.477 40.800 0.015 0.000 0.996 100 D HN 0.094 nan 8.370 nan 0.000 0.505 101 V N 1.923 121.824 119.914 -0.021 0.000 2.638 101 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 101 V C -0.430 175.567 176.094 -0.163 0.000 1.052 101 V CA -0.658 61.564 62.300 -0.130 0.000 0.885 101 V CB 2.627 34.368 31.823 -0.135 0.000 0.999 101 V HN -0.067 nan 8.190 nan 0.000 0.424 102 I N 4.677 125.082 120.570 -0.275 0.000 2.418 102 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 102 I C -1.247 174.625 176.117 -0.408 0.000 1.008 102 I CA -0.568 60.614 61.300 -0.196 0.000 1.104 102 I CB 1.697 39.666 38.000 -0.052 0.000 1.264 102 I HN 0.492 nan 8.210 nan 0.000 0.438 103 Y N 4.831 125.044 120.300 -0.144 0.000 2.320 103 Y HA 0.720 5.271 4.550 0.000 0.000 0.334 103 Y C 0.404 176.270 175.900 -0.058 0.000 1.055 103 Y CA -0.531 57.392 58.100 -0.294 0.000 1.143 103 Y CB 1.742 39.838 38.460 -0.607 0.000 1.193 103 Y HN 0.592 nan 8.280 nan 0.000 0.477 104 A N 2.627 125.545 122.820 0.162 0.000 2.486 104 A HA 0.339 4.659 4.320 -0.000 0.000 0.300 104 A C -1.360 176.446 177.584 0.370 0.000 1.048 104 A CA -0.899 51.346 52.037 0.346 0.000 0.696 104 A CB 1.216 20.507 19.000 0.485 0.000 1.278 104 A HN 0.706 nan 8.150 nan 0.000 0.405 105 D N 1.819 122.450 120.400 0.385 0.000 2.351 105 D HA 0.447 5.087 4.640 -0.000 0.000 0.251 105 D C -0.099 176.176 176.300 -0.042 0.000 1.137 105 D CA 0.289 54.428 54.000 0.231 0.000 0.879 105 D CB 1.283 42.229 40.800 0.243 0.000 1.181 105 D HN 0.644 nan 8.370 nan 0.000 0.448 106 A N 3.243 125.970 122.820 -0.156 0.000 2.267 106 A HA 0.562 4.882 4.320 -0.000 0.000 0.315 106 A C 0.648 178.088 177.584 -0.239 0.000 1.297 106 A CA -0.276 51.426 52.037 -0.558 0.000 0.865 106 A CB 1.423 20.232 19.000 -0.319 0.000 1.165 106 A HN 0.625 nan 8.150 nan 0.000 0.513 107 A N 2.110 124.687 122.820 -0.406 0.000 1.970 107 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 107 A C 0.947 178.470 177.584 -0.102 0.000 1.170 107 A CA 1.163 53.095 52.037 -0.175 0.000 0.645 107 A CB -0.423 18.474 19.000 -0.171 0.000 0.816 107 A HN 0.797 nan 8.150 nan 0.000 0.447 108 D N -0.244 120.075 120.400 -0.134 0.000 2.425 108 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 108 D C 1.481 177.874 176.300 0.155 0.000 1.147 108 D CA 0.636 54.636 54.000 -0.001 0.000 0.879 108 D CB 1.065 41.885 40.800 0.033 0.000 1.179 108 D HN 0.202 nan 8.370 nan 0.000 0.456 109 V N 0.994 120.980 119.914 0.121 0.000 2.546 109 V HA -0.136 3.984 4.120 -0.000 0.000 0.254 109 V C 0.890 177.134 176.094 0.249 0.000 1.076 109 V CA 1.661 64.077 62.300 0.195 0.000 1.087 109 V CB -0.591 31.270 31.823 0.063 0.000 0.674 109 V HN 0.573 nan 8.190 nan 0.000 0.470 110 D N 0.482 120.968 120.400 0.142 0.000 2.500 110 D HA 0.188 4.828 4.640 -0.000 0.000 0.219 110 D C 1.261 177.607 176.300 0.078 0.000 1.137 110 D CA -0.129 53.926 54.000 0.091 0.000 0.946 110 D CB 0.711 41.554 40.800 0.072 0.000 1.022 110 D HN 0.543 nan 8.370 nan 0.000 0.518 111 E N 1.942 122.139 120.200 -0.005 0.000 2.070 111 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 111 E C 1.388 178.032 176.600 0.074 0.000 1.004 111 E CA 0.990 57.376 56.400 -0.024 0.000 0.805 111 E CB 0.149 29.745 29.700 -0.172 0.000 0.744 111 E HN 0.614 nan 8.360 nan 0.000 0.451 112 E N 1.159 121.380 120.200 0.036 0.000 2.070 112 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 112 E C 2.272 178.890 176.600 0.031 0.000 1.004 112 E CA 1.216 57.633 56.400 0.029 0.000 0.805 112 E CB -0.010 29.699 29.700 0.015 0.000 0.744 112 E HN 0.077 nan 8.360 nan 0.000 0.451 113 R N -0.496 120.033 120.500 0.048 0.000 2.073 113 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 113 R C 2.330 178.653 176.300 0.039 0.000 1.134 113 R CA 1.663 57.786 56.100 0.037 0.000 0.952 113 R CB -0.512 29.819 30.300 0.052 0.000 0.850 113 R HN 0.248 nan 8.270 nan 0.000 0.433 114 F N 1.104 121.027 119.950 -0.044 0.000 2.095 114 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 114 F C 2.101 177.859 175.800 -0.070 0.000 1.104 114 F CA 1.718 59.678 58.000 -0.066 0.000 1.232 114 F CB -0.636 38.319 39.000 -0.075 0.000 0.987 114 F HN 0.145 nan 8.300 nan 0.000 0.475 115 A N 0.294 123.061 122.820 -0.090 0.000 1.902 115 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 115 A C 2.380 179.832 177.584 -0.219 0.000 1.181 115 A CA 1.765 53.695 52.037 -0.178 0.000 0.623 115 A CB -0.855 18.122 19.000 -0.039 0.000 0.818 115 A HN 0.482 nan 8.150 nan 0.000 0.443 116 R N -0.650 119.761 120.500 -0.147 0.000 2.062 116 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 116 R C 2.083 178.281 176.300 -0.170 0.000 1.136 116 R CA 1.522 57.543 56.100 -0.132 0.000 0.948 116 R CB -0.217 30.035 30.300 -0.080 0.000 0.845 116 R HN 0.421 nan 8.270 nan 0.000 0.430 117 E N 0.675 120.764 120.200 -0.185 0.000 2.118 117 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 117 E C 1.925 178.369 176.600 -0.260 0.000 0.992 117 E CA 0.921 57.208 56.400 -0.189 0.000 0.804 117 E CB -0.269 29.339 29.700 -0.153 0.000 0.741 117 E HN 0.235 nan 8.360 nan 0.000 0.458 118 L N 0.556 121.531 121.223 -0.413 0.000 2.017 118 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 118 L C 2.202 178.898 176.870 -0.290 0.000 1.073 118 L CA 2.372 56.963 54.840 -0.415 0.000 0.745 118 L CB -1.091 40.592 42.059 -0.626 0.000 0.894 118 L HN 0.121 nan 8.230 nan 0.000 0.432 119 G N -0.409 108.228 108.800 -0.272 0.000 2.442 119 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 119 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 119 G C 1.346 176.109 174.900 -0.228 0.000 1.141 119 G CA 0.890 45.842 45.100 -0.246 0.000 0.763 119 G HN 0.707 nan 8.290 nan 0.000 0.554 120 E N 0.024 120.113 120.200 -0.184 0.000 2.418 120 E HA 0.006 4.356 4.350 -0.000 0.000 0.197 120 E C 2.072 178.584 176.600 -0.147 0.000 1.026 120 E CA 0.215 56.526 56.400 -0.148 0.000 0.862 120 E CB -0.119 29.514 29.700 -0.113 0.000 0.799 120 E HN 0.373 nan 8.360 nan 0.000 0.518 121 R N 0.565 120.964 120.500 -0.170 0.000 2.359 121 R HA 0.283 4.623 4.340 -0.000 0.000 0.231 121 R C -0.007 176.189 176.300 -0.174 0.000 0.913 121 R CA -0.172 55.842 56.100 -0.143 0.000 1.075 121 R CB 0.237 30.463 30.300 -0.123 0.000 1.087 121 R HN 0.188 nan 8.270 nan 0.000 0.515 122 L N 1.128 122.185 121.223 -0.275 0.000 2.375 122 L HA 0.205 4.545 4.340 -0.000 0.000 0.271 122 L C 0.833 177.516 176.870 -0.311 0.000 1.107 122 L CA -0.515 54.059 54.840 -0.445 0.000 0.806 122 L CB 0.808 42.337 42.059 -0.884 0.000 1.146 122 L HN -0.003 nan 8.230 nan 0.000 0.447 123 N N 2.189 120.799 118.700 -0.149 0.000 2.370 123 N HA 0.126 4.866 4.740 -0.000 0.000 0.198 123 N C -0.601 174.997 175.510 0.146 0.000 1.156 123 N CA 0.254 53.325 53.050 0.035 0.000 0.839 123 N CB 0.030 38.591 38.487 0.124 0.000 0.989 123 N HN 0.466 nan 8.380 nan 0.000 0.468 124 F N -1.429 118.500 119.950 -0.034 0.000 2.685 124 F HA 0.552 5.079 4.527 0.001 0.000 0.315 124 F C -0.281 175.495 175.800 -0.039 0.000 1.126 124 F CA -1.488 56.492 58.000 -0.034 0.000 0.950 124 F CB 1.249 40.230 39.000 -0.033 0.000 1.360 124 F HN -0.310 nan 8.300 nan 0.000 0.469 125 E N 1.099 121.374 120.200 0.124 0.000 2.216 125 E HA 0.740 5.090 4.350 -0.000 0.000 0.279 125 E C -1.238 175.413 176.600 0.085 0.000 0.997 125 E CA -0.876 55.528 56.400 0.007 0.000 0.817 125 E CB 1.640 31.345 29.700 0.010 0.000 1.096 125 E HN 1.064 nan 8.360 nan 0.000 0.393 126 A N 3.489 126.297 122.820 -0.020 0.000 2.590 126 A HA 0.314 4.634 4.320 -0.000 0.000 0.294 126 A C -1.329 176.211 177.584 -0.074 0.000 1.046 126 A CA -0.834 51.206 52.037 0.006 0.000 0.684 126 A CB 1.343 20.413 19.000 0.118 0.000 1.279 126 A HN 0.654 nan 8.150 nan 0.000 0.415 127 E N 0.265 120.415 120.200 -0.083 0.000 2.331 127 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 127 E C -0.942 175.553 176.600 -0.174 0.000 1.036 127 E CA 0.033 56.360 56.400 -0.121 0.000 0.864 127 E CB 1.240 30.868 29.700 -0.119 0.000 1.035 127 E HN 0.612 nan 8.360 nan 0.000 0.408 128 V N 4.713 124.523 119.914 -0.175 0.000 2.495 128 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 128 V C -0.781 175.196 176.094 -0.195 0.000 1.031 128 V CA -0.893 61.291 62.300 -0.194 0.000 0.871 128 V CB 1.864 33.589 31.823 -0.164 0.000 0.988 128 V HN 0.545 nan 8.190 nan 0.000 0.432 129 V N 4.223 123.972 119.914 -0.274 0.000 2.349 129 V HA 0.749 4.869 4.120 -0.000 0.000 0.284 129 V C 0.294 176.363 176.094 -0.042 0.000 1.014 129 V CA -0.485 61.696 62.300 -0.200 0.000 0.826 129 V CB 1.382 32.966 31.823 -0.398 0.000 1.009 129 V HN 0.965 nan 8.190 nan 0.000 0.431 130 A N 5.300 128.176 122.820 0.094 0.000 2.324 130 A HA 0.945 5.265 4.320 -0.000 0.000 0.330 130 A C -0.316 177.374 177.584 0.177 0.000 1.165 130 A CA -0.599 51.568 52.037 0.217 0.000 0.813 130 A CB 1.332 20.569 19.000 0.395 0.000 1.197 130 A HN 0.568 nan 8.150 nan 0.000 0.484 131 K N 0.993 121.509 120.400 0.194 0.000 2.546 131 K HA 0.285 4.605 4.320 -0.000 0.000 0.264 131 K C -1.279 175.359 176.600 0.062 0.000 0.937 131 K CA -0.717 55.631 56.287 0.101 0.000 0.833 131 K CB 1.357 34.033 32.500 0.295 0.000 1.378 131 K HN 0.894 nan 8.250 nan 0.000 0.432 132 H N 2.710 121.814 119.070 0.056 0.000 2.815 132 H HA -0.000 4.557 4.556 0.002 0.000 0.350 132 H C 0.215 175.558 175.328 0.026 0.000 1.080 132 H CA 0.460 56.515 56.048 0.012 0.000 1.433 132 H CB 0.389 30.149 29.762 -0.004 0.000 1.432 132 H HN 0.455 nan 8.280 nan 0.000 0.592 133 K N -0.191 120.301 120.400 0.153 0.000 4.075 133 K HA -0.207 4.113 4.320 -0.000 0.000 0.278 133 K C 0.210 176.865 176.600 0.092 0.000 0.862 133 K CA 0.730 57.075 56.287 0.096 0.000 0.762 133 K CB -1.744 30.790 32.500 0.057 0.000 1.660 133 K HN 0.606 nan 8.250 nan 0.000 0.437 134 A N 1.700 124.612 122.820 0.154 0.000 2.206 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.211 134 A C 1.709 179.396 177.584 0.172 0.000 1.158 134 A CA 1.036 53.203 52.037 0.218 0.000 0.761 134 A CB -0.139 19.141 19.000 0.466 0.000 0.801 134 A HN 0.833 nan 8.150 nan 0.000 0.473 135 D N -0.384 120.088 120.400 0.119 0.000 2.347 135 D HA -0.102 4.538 4.640 -0.000 0.000 0.215 135 D C 0.496 176.816 176.300 0.033 0.000 0.976 135 D CA 0.863 54.915 54.000 0.087 0.000 0.884 135 D CB -0.269 40.576 40.800 0.076 0.000 0.915 135 D HN 0.333 nan 8.370 nan 0.000 0.526 136 D N -0.416 119.985 120.400 0.001 0.000 2.389 136 D HA 0.195 4.835 4.640 -0.000 0.000 0.206 136 D C 1.854 178.094 176.300 -0.100 0.000 1.055 136 D CA 0.067 54.045 54.000 -0.036 0.000 0.856 136 D CB 0.929 41.712 40.800 -0.029 0.000 0.957 136 D HN 0.350 nan 8.370 nan 0.000 0.509 137 I N -0.996 119.468 120.570 -0.177 0.000 3.136 137 I HA 0.055 4.225 4.170 -0.000 0.000 0.262 137 I C 0.165 176.008 176.117 -0.456 0.000 1.132 137 I CA 0.215 61.274 61.300 -0.401 0.000 1.450 137 I CB 0.386 37.965 38.000 -0.701 0.000 1.315 137 I HN -0.253 nan 8.210 nan 0.000 0.460 138 F N 1.920 121.842 119.950 -0.046 0.000 2.391 138 F HA 0.302 4.828 4.527 -0.002 0.000 0.359 138 F C -1.739 174.007 175.800 -0.090 0.000 1.122 138 F CA -1.981 55.945 58.000 -0.122 0.000 1.120 138 F CB 0.559 39.468 39.000 -0.151 0.000 1.142 138 F HN -0.247 nan 8.300 nan 0.000 0.483 139 P HA -0.213 nan 4.420 nan 0.000 0.215 139 P C 1.990 179.306 177.300 0.027 0.000 1.153 139 P CA 1.025 64.137 63.100 0.020 0.000 0.853 139 P CB 0.256 31.951 31.700 -0.008 0.000 0.788 140 V N -0.321 119.605 119.914 0.019 0.000 2.392 140 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 140 V C 2.100 178.228 176.094 0.057 0.000 1.059 140 V CA 1.945 64.258 62.300 0.023 0.000 1.051 140 V CB -0.885 30.949 31.823 0.018 0.000 0.658 140 V HN -0.089 nan 8.190 nan 0.000 0.455 141 V N -0.538 119.446 119.914 0.116 0.000 2.548 141 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 141 V C 2.680 178.830 176.094 0.093 0.000 1.055 141 V CA 2.156 64.540 62.300 0.141 0.000 1.065 141 V CB -0.437 31.539 31.823 0.256 0.000 0.681 141 V HN 0.662 nan 8.190 nan 0.000 0.462 142 S N 0.110 115.855 115.700 0.075 0.000 2.368 142 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 142 S C 2.198 176.807 174.600 0.014 0.000 1.029 142 S CA 1.558 59.783 58.200 0.042 0.000 0.988 142 S CB -0.307 62.909 63.200 0.027 0.000 0.838 142 S HN 0.599 nan 8.310 nan 0.000 0.462 143 A N 1.513 124.330 122.820 -0.004 0.000 1.892 143 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 143 A C 2.482 180.025 177.584 -0.069 0.000 1.188 143 A CA 2.113 54.122 52.037 -0.047 0.000 0.631 143 A CB -1.469 17.495 19.000 -0.059 0.000 0.822 143 A HN 0.800 nan 8.150 nan 0.000 0.447 144 A N -0.970 121.828 122.820 -0.037 0.000 1.902 144 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 144 A C 2.473 180.045 177.584 -0.020 0.000 1.181 144 A CA 2.150 54.162 52.037 -0.042 0.000 0.623 144 A CB -1.001 17.990 19.000 -0.014 0.000 0.818 144 A HN 0.616 nan 8.150 nan 0.000 0.443 145 S N -0.375 115.333 115.700 0.013 0.000 2.383 145 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 145 S C 1.870 176.491 174.600 0.034 0.000 1.030 145 S CA 1.552 59.772 58.200 0.033 0.000 1.002 145 S CB -0.551 62.677 63.200 0.048 0.000 0.829 145 S HN 0.500 nan 8.310 nan 0.000 0.467 146 I N 1.140 121.723 120.570 0.021 0.000 2.252 146 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 146 I C 2.096 178.278 176.117 0.108 0.000 1.102 146 I CA 0.970 62.301 61.300 0.052 0.000 1.385 146 I CB -0.320 37.696 38.000 0.025 0.000 1.064 146 I HN 0.313 nan 8.210 nan 0.000 0.414 147 L N 0.441 121.656 121.223 -0.012 0.000 2.141 147 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 147 L C 2.817 179.792 176.870 0.175 0.000 1.094 147 L CA 1.163 56.000 54.840 -0.005 0.000 0.763 147 L CB -0.790 41.086 42.059 -0.304 0.000 0.908 147 L HN 0.240 nan 8.230 nan 0.000 0.437 148 A N 0.469 123.339 122.820 0.084 0.000 1.872 148 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 148 A C 2.413 180.050 177.584 0.087 0.000 1.187 148 A CA 1.612 53.698 52.037 0.081 0.000 0.614 148 A CB -0.355 18.672 19.000 0.046 0.000 0.826 148 A HN 0.283 nan 8.150 nan 0.000 0.442 149 K N -0.187 120.261 120.400 0.081 0.000 2.032 149 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 149 K C 1.800 178.434 176.600 0.056 0.000 1.048 149 K CA 1.771 58.094 56.287 0.061 0.000 0.927 149 K CB -0.323 32.210 32.500 0.055 0.000 0.712 149 K HN 0.180 nan 8.250 nan 0.000 0.441 150 V N 1.112 121.082 119.914 0.092 0.000 2.343 150 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 150 V C 2.199 178.282 176.094 -0.019 0.000 1.051 150 V CA 2.353 64.664 62.300 0.018 0.000 1.036 150 V CB -0.638 31.176 31.823 -0.016 0.000 0.654 150 V HN 0.519 nan 8.190 nan 0.000 0.451 151 T N -0.622 113.968 114.554 0.060 0.000 2.720 151 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 151 T C 2.082 176.794 174.700 0.019 0.000 1.037 151 T CA 1.602 63.730 62.100 0.046 0.000 1.144 151 T CB -0.247 68.689 68.868 0.112 0.000 0.864 151 T HN 0.321 nan 8.240 nan 0.000 0.444 152 R N 0.749 121.264 120.500 0.026 0.000 2.073 152 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 152 R C 1.846 178.138 176.300 -0.014 0.000 1.120 152 R CA 1.397 57.501 56.100 0.007 0.000 0.967 152 R CB -0.302 30.004 30.300 0.010 0.000 0.862 152 R HN 0.297 nan 8.270 nan 0.000 0.436 153 D N 0.175 120.566 120.400 -0.016 0.000 2.182 153 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 153 D C 1.971 178.249 176.300 -0.036 0.000 0.986 153 D CA 1.085 55.068 54.000 -0.028 0.000 0.847 153 D CB -0.049 40.735 40.800 -0.026 0.000 0.942 153 D HN 0.256 nan 8.370 nan 0.000 0.467 154 R N 0.456 120.932 120.500 -0.040 0.000 2.090 154 R HA 0.074 4.414 4.340 -0.000 0.000 0.228 154 R C 2.295 178.579 176.300 -0.028 0.000 1.110 154 R CA 1.057 57.130 56.100 -0.044 0.000 0.973 154 R CB -0.165 30.100 30.300 -0.059 0.000 0.869 154 R HN 0.076 nan 8.270 nan 0.000 0.440 155 A N 0.767 123.575 122.820 -0.020 0.000 1.877 155 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 155 A C 2.337 179.909 177.584 -0.021 0.000 1.186 155 A CA 1.357 53.387 52.037 -0.012 0.000 0.620 155 A CB -0.597 18.399 19.000 -0.006 0.000 0.822 155 A HN 0.098 nan 8.150 nan 0.000 0.443 156 V N -0.042 119.850 119.914 -0.036 0.000 2.287 156 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 156 V C 2.590 178.658 176.094 -0.044 0.000 1.053 156 V CA 2.413 64.681 62.300 -0.053 0.000 1.027 156 V CB -0.812 30.971 31.823 -0.067 0.000 0.646 156 V HN 0.585 nan 8.190 nan 0.000 0.447 157 E N 0.338 120.517 120.200 -0.036 0.000 2.130 157 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 157 E C 2.195 178.784 176.600 -0.018 0.000 0.998 157 E CA 1.666 58.048 56.400 -0.030 0.000 0.806 157 E CB -0.335 29.347 29.700 -0.030 0.000 0.738 157 E HN 0.624 nan 8.360 nan 0.000 0.459 158 K N -0.080 120.314 120.400 -0.010 0.000 2.097 158 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 158 K C 2.024 178.642 176.600 0.030 0.000 1.050 158 K CA 1.092 57.382 56.287 0.006 0.000 0.938 158 K CB -0.156 32.350 32.500 0.009 0.000 0.718 158 K HN 0.149 nan 8.250 nan 0.000 0.442 159 L N 0.829 122.070 121.223 0.031 0.000 2.131 159 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 159 L C 2.319 179.235 176.870 0.077 0.000 1.092 159 L CA 1.308 56.198 54.840 0.082 0.000 0.759 159 L CB -0.290 41.761 42.059 -0.013 0.000 0.903 159 L HN 0.158 nan 8.230 nan 0.000 0.435 160 K N 0.076 120.474 120.400 -0.002 0.000 2.217 160 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 160 K C 1.868 178.471 176.600 0.005 0.000 1.051 160 K CA 0.993 57.266 56.287 -0.023 0.000 0.952 160 K CB 0.023 32.497 32.500 -0.044 0.000 0.736 160 K HN 0.397 nan 8.250 nan 0.000 0.453 161 E N 0.639 120.844 120.200 0.009 0.000 2.216 161 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 161 E C 1.551 178.147 176.600 -0.005 0.000 0.988 161 E CA 0.831 57.232 56.400 0.002 0.000 0.834 161 E CB 0.192 29.890 29.700 -0.003 0.000 0.772 161 E HN 0.359 nan 8.360 nan 0.000 0.479 162 E N -0.318 119.884 120.200 0.003 0.000 2.075 162 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 162 E C 1.112 177.604 176.600 -0.181 0.000 0.969 162 E CA 0.713 57.050 56.400 -0.104 0.000 0.815 162 E CB 0.155 29.771 29.700 -0.140 0.000 0.776 162 E HN 0.287 nan 8.360 nan 0.000 0.457 163 Y N -0.200 120.101 120.300 0.002 0.000 2.442 163 Y HA 0.266 4.816 4.550 0.000 0.000 0.250 163 Y C 1.318 177.204 175.900 -0.023 0.000 1.113 163 Y CA 0.276 58.398 58.100 0.037 0.000 1.273 163 Y CB 1.055 39.502 38.460 -0.022 0.000 1.138 163 Y HN 0.139 nan 8.280 nan 0.000 0.522 164 G N 0.933 109.773 108.800 0.067 0.000 2.498 164 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.251 164 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.251 164 G C -0.343 174.520 174.900 -0.062 0.000 1.170 164 G CA -0.149 44.962 45.100 0.017 0.000 0.944 164 G HN 0.215 nan 8.290 nan 0.000 0.567 165 E N 1.849 122.032 120.200 -0.028 0.000 1.939 165 E HA 0.334 4.684 4.350 -0.000 0.000 0.259 165 E C 1.660 178.166 176.600 -0.157 0.000 1.259 165 E CA 0.734 57.103 56.400 -0.051 0.000 0.971 165 E CB -0.595 29.119 29.700 0.023 0.000 1.055 165 E HN 0.788 nan 8.360 nan 0.000 0.420 166 I N 1.156 121.551 120.570 -0.291 0.000 3.956 166 I HA 0.451 4.621 4.170 -0.000 0.000 0.333 166 I C 1.078 177.077 176.117 -0.197 0.000 1.302 166 I CA 0.009 61.018 61.300 -0.485 0.000 1.122 166 I CB -0.231 37.339 38.000 -0.717 0.000 1.013 166 I HN 0.557 nan 8.210 nan 0.000 0.405 167 G N 2.548 111.285 108.800 -0.106 0.000 2.593 167 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.237 167 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.237 167 G C 0.577 175.438 174.900 -0.063 0.000 1.312 167 G CA 0.364 45.436 45.100 -0.045 0.000 0.896 167 G HN 0.584 nan 8.290 nan 0.000 0.574 168 S N -0.853 114.833 115.700 -0.023 0.000 2.470 168 S HA 0.387 4.857 4.470 -0.000 0.000 0.225 168 S C 2.336 176.830 174.600 -0.176 0.000 1.006 168 S CA 1.571 59.756 58.200 -0.025 0.000 0.934 168 S CB 0.379 63.662 63.200 0.139 0.000 0.778 168 S HN 2.890 nan 8.310 nan 0.000 0.517 169 G N -0.467 108.221 108.800 -0.187 0.000 2.218 169 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 169 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 169 G C -0.123 174.536 174.900 -0.402 0.000 0.994 169 G CA -0.145 44.765 45.100 -0.316 0.000 0.637 169 G HN 0.538 nan 8.290 nan 0.000 0.505 170 Y N 1.351 121.564 120.300 -0.145 0.000 2.309 170 Y HA 0.385 4.935 4.550 -0.000 0.000 0.327 170 Y C -0.421 175.379 175.900 -0.167 0.000 1.172 170 Y CA -1.341 56.650 58.100 -0.183 0.000 1.280 170 Y CB 1.202 39.583 38.460 -0.132 0.000 1.234 170 Y HN -0.036 nan 8.280 nan 0.000 0.512 171 P HA -0.167 nan 4.420 nan 0.000 0.225 171 P C 0.897 178.234 177.300 0.061 0.000 1.148 171 P CA 1.601 64.674 63.100 -0.045 0.000 0.779 171 P CB 0.179 31.775 31.700 -0.173 0.000 0.780 172 S N -2.235 113.500 115.700 0.059 0.000 2.603 172 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 172 S C 0.759 175.390 174.600 0.052 0.000 0.967 172 S CA -0.194 58.033 58.200 0.047 0.000 0.920 172 S CB -0.704 62.495 63.200 -0.001 0.000 0.773 172 S HN -0.033 nan 8.310 nan 0.000 0.529 173 D N 2.607 123.053 120.400 0.076 0.000 2.347 173 D HA 0.350 4.989 4.640 -0.000 0.000 0.235 173 D C -1.877 174.466 176.300 0.072 0.000 1.149 173 D CA -2.398 51.645 54.000 0.072 0.000 0.850 173 D CB 1.715 42.569 40.800 0.090 0.000 1.061 173 D HN -0.032 nan 8.370 nan 0.000 0.487 174 P HA -0.135 nan 4.420 nan 0.000 0.216 174 P C 1.152 178.504 177.300 0.086 0.000 1.150 174 P CA 1.244 64.387 63.100 0.072 0.000 0.843 174 P CB 0.328 32.062 31.700 0.057 0.000 0.787 175 R N -1.342 119.204 120.500 0.077 0.000 2.075 175 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 175 R C 2.214 178.588 176.300 0.124 0.000 1.126 175 R CA 1.733 57.886 56.100 0.088 0.000 0.963 175 R CB -1.291 29.043 30.300 0.057 0.000 0.858 175 R HN 0.192 nan 8.270 nan 0.000 0.435 176 T N 0.573 115.189 114.554 0.104 0.000 2.821 176 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 176 T C 1.757 176.574 174.700 0.196 0.000 1.046 176 T CA 1.036 63.216 62.100 0.134 0.000 1.139 176 T CB -0.061 68.839 68.868 0.052 0.000 0.871 176 T HN 0.248 nan 8.240 nan 0.000 0.454 177 R N 0.791 121.382 120.500 0.152 0.000 2.092 177 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 177 R C 2.802 179.208 176.300 0.177 0.000 1.119 177 R CA 1.126 57.321 56.100 0.159 0.000 0.970 177 R CB -0.420 29.960 30.300 0.134 0.000 0.864 177 R HN 0.351 nan 8.270 nan 0.000 0.440 178 A N 1.349 124.275 122.820 0.176 0.000 1.858 178 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 178 A C 1.942 179.663 177.584 0.228 0.000 1.190 178 A CA 1.351 53.494 52.037 0.178 0.000 0.617 178 A CB -0.795 18.301 19.000 0.160 0.000 0.827 178 A HN 0.370 nan 8.150 nan 0.000 0.443 179 F N 0.931 120.956 119.950 0.126 0.000 2.063 179 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 179 F C 1.921 177.854 175.800 0.221 0.000 1.109 179 F CA 2.089 60.180 58.000 0.151 0.000 1.212 179 F CB -0.595 38.456 39.000 0.085 0.000 0.973 179 F HN 0.163 nan 8.300 nan 0.000 0.480 180 L N -0.015 121.181 121.223 -0.046 0.000 2.017 180 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 180 L C 2.502 179.511 176.870 0.231 0.000 1.073 180 L CA 1.920 56.761 54.840 0.002 0.000 0.745 180 L CB -0.950 41.196 42.059 0.146 0.000 0.894 180 L HN 0.211 nan 8.230 nan 0.000 0.432 181 E N 0.105 120.436 120.200 0.218 0.000 2.051 181 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 181 E C 1.983 178.697 176.600 0.189 0.000 0.991 181 E CA 1.203 57.732 56.400 0.215 0.000 0.799 181 E CB -0.178 29.621 29.700 0.165 0.000 0.748 181 E HN 0.476 nan 8.360 nan 0.000 0.449 182 N N 0.324 119.115 118.700 0.152 0.000 2.166 182 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 182 N C 1.688 177.273 175.510 0.124 0.000 1.019 182 N CA 0.945 54.070 53.050 0.125 0.000 0.856 182 N CB -0.378 38.194 38.487 0.142 0.000 0.993 182 N HN 0.241 nan 8.380 nan 0.000 0.426 183 Y N 0.642 120.947 120.300 0.008 0.000 2.114 183 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 183 Y C 2.480 178.458 175.900 0.130 0.000 1.143 183 Y CA 1.473 59.607 58.100 0.058 0.000 1.135 183 Y CB -0.638 37.719 38.460 -0.171 0.000 0.980 183 Y HN 0.035 nan 8.280 nan 0.000 0.499 184 Y N 1.315 121.695 120.300 0.134 0.000 2.256 184 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 184 Y C 2.690 178.539 175.900 -0.085 0.000 1.155 184 Y CA 1.972 60.045 58.100 -0.045 0.000 1.203 184 Y CB -0.497 37.816 38.460 -0.245 0.000 0.980 184 Y HN 0.116 nan 8.280 nan 0.000 0.530 185 R N 0.242 120.682 120.500 -0.100 0.000 2.066 185 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 185 R C 1.329 177.472 176.300 -0.262 0.000 1.131 185 R CA 1.685 57.674 56.100 -0.185 0.000 0.955 185 R CB -0.250 30.020 30.300 -0.049 0.000 0.851 185 R HN 0.187 nan 8.270 nan 0.000 0.432 186 E N -0.470 119.571 120.200 -0.266 0.000 2.423 186 E HA 0.012 4.362 4.350 -0.000 0.000 0.198 186 E C -0.309 175.877 176.600 -0.689 0.000 1.038 186 E CA 0.086 56.248 56.400 -0.397 0.000 1.011 186 E CB 0.328 29.813 29.700 -0.359 0.000 1.118 186 E HN 0.434 nan 8.360 nan 0.000 0.451 187 H N -2.381 116.456 119.070 -0.387 0.000 3.883 187 H HA 0.094 4.650 4.556 0.000 0.000 0.263 187 H C 1.076 176.219 175.328 -0.309 0.000 1.115 187 H CA 0.599 56.425 56.048 -0.370 0.000 1.193 187 H CB 0.951 30.346 29.762 -0.612 0.000 1.447 187 H HN 0.274 nan 8.280 nan 0.000 0.831 188 G N 2.330 110.892 108.800 -0.397 0.000 2.187 188 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 188 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 188 G C 0.202 174.941 174.900 -0.269 0.000 1.000 188 G CA 1.363 46.111 45.100 -0.587 0.000 0.718 188 G HN 0.638 nan 8.290 nan 0.000 0.519 189 E N -1.676 118.537 120.200 0.022 0.000 2.429 189 E HA 0.651 5.001 4.350 -0.000 0.000 0.280 189 E C -0.856 175.967 176.600 0.370 0.000 1.068 189 E CA -1.459 55.096 56.400 0.258 0.000 0.837 189 E CB 0.645 30.459 29.700 0.191 0.000 1.357 189 E HN 0.056 nan 8.360 nan 0.000 0.455 190 F N 1.483 121.631 119.950 0.330 0.000 2.382 190 F HA 0.333 4.860 4.527 0.000 0.000 0.331 190 F C -1.617 174.152 175.800 -0.053 0.000 1.121 190 F CA -1.930 56.163 58.000 0.155 0.000 1.183 190 F CB 1.064 40.080 39.000 0.028 0.000 1.207 190 F HN 0.241 nan 8.300 nan 0.000 0.555 191 P HA -0.011 nan 4.420 nan 0.000 0.269 191 P C -2.224 174.920 177.300 -0.260 0.000 1.209 191 P CA -1.192 61.381 63.100 -0.878 0.000 0.776 191 P CB 0.407 31.358 31.700 -1.249 0.000 0.876 192 P HA -0.119 nan 4.420 nan 0.000 0.223 192 P C 1.382 178.650 177.300 -0.054 0.000 1.144 192 P CA 1.280 64.373 63.100 -0.013 0.000 0.783 192 P CB -0.292 31.449 31.700 0.068 0.000 0.771 193 I N -2.614 117.860 120.570 -0.159 0.000 3.564 193 I HA 0.055 4.225 4.170 -0.000 0.000 0.294 193 I C 0.747 176.778 176.117 -0.144 0.000 1.289 193 I CA -0.198 61.002 61.300 -0.165 0.000 1.325 193 I CB -0.509 37.308 38.000 -0.305 0.000 1.039 193 I HN -0.300 nan 8.210 nan 0.000 0.474 194 V N 0.434 120.268 119.914 -0.134 0.000 2.530 194 V HA 0.397 4.517 4.120 -0.000 0.000 0.282 194 V C 0.495 176.544 176.094 -0.075 0.000 1.048 194 V CA -0.732 61.491 62.300 -0.128 0.000 0.997 194 V CB 0.545 32.260 31.823 -0.180 0.000 0.987 194 V HN 0.291 nan 8.190 nan 0.000 0.477 195 R N 2.998 123.449 120.500 -0.081 0.000 2.570 195 R HA 0.336 4.676 4.340 -0.000 0.000 0.277 195 R C 1.681 177.983 176.300 0.004 0.000 1.039 195 R CA 0.469 56.536 56.100 -0.053 0.000 1.065 195 R CB 0.498 30.735 30.300 -0.104 0.000 0.964 195 R HN 0.950 nan 8.270 nan 0.000 0.428 196 K N 2.636 123.038 120.400 0.003 0.000 2.044 196 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 196 K C 1.401 178.021 176.600 0.033 0.000 1.049 196 K CA 1.763 58.065 56.287 0.025 0.000 0.927 196 K CB -0.946 31.570 32.500 0.026 0.000 0.713 196 K HN 0.808 nan 8.250 nan 0.000 0.443 197 G N -1.353 107.456 108.800 0.016 0.000 2.916 197 G HA2 0.334 4.294 3.960 -0.000 0.000 0.280 197 G HA3 0.334 4.294 3.960 -0.000 0.000 0.280 197 G C 0.243 175.237 174.900 0.158 0.000 0.758 197 G CA 0.327 45.448 45.100 0.036 0.000 1.993 197 G HN 0.753 nan 8.290 nan 0.000 0.564 198 W N 2.225 123.468 121.300 -0.095 0.000 0.954 198 W HA -0.102 4.557 4.660 -0.000 0.000 0.137 198 W C 1.227 177.675 176.519 -0.118 0.000 0.596 198 W CA 0.165 57.443 57.345 -0.112 0.000 0.452 198 W CB -0.547 28.822 29.460 -0.151 0.000 0.579 198 W HN 0.427 nan 8.180 nan 0.000 0.418 199 K N 1.546 121.906 120.400 -0.066 0.000 2.209 199 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 199 K C 1.749 178.293 176.600 -0.094 0.000 1.048 199 K CA 2.658 58.877 56.287 -0.112 0.000 0.940 199 K CB -0.077 32.448 32.500 0.042 0.000 0.729 199 K HN 0.181 nan 8.250 nan 0.000 0.451 200 T N -3.892 110.605 114.554 -0.094 0.000 3.010 200 T HA 0.127 4.477 4.350 -0.000 0.000 0.257 200 T C 0.244 174.866 174.700 -0.129 0.000 1.020 200 T CA -0.401 61.651 62.100 -0.081 0.000 0.938 200 T CB 0.476 69.328 68.868 -0.026 0.000 1.049 200 T HN -0.120 nan 8.240 nan 0.000 0.522 201 T N 3.605 118.048 114.554 -0.186 0.000 2.832 201 T HA 0.354 4.704 4.350 -0.000 0.000 0.313 201 T C -0.136 174.323 174.700 -0.403 0.000 1.035 201 T CA -0.378 61.613 62.100 -0.183 0.000 0.950 201 T CB 0.761 69.608 68.868 -0.036 0.000 0.984 201 T HN 0.403 nan 8.240 nan 0.000 0.486 202 Q N 1.592 121.202 119.800 -0.317 0.000 2.385 202 Q HA -0.218 4.122 4.340 -0.000 0.000 0.311 202 Q C 0.011 175.611 176.000 -0.668 0.000 1.259 202 Q CA 0.356 55.941 55.803 -0.364 0.000 0.921 202 Q CB -0.603 27.996 28.738 -0.232 0.000 1.209 202 Q HN 0.690 nan 8.270 nan 0.000 0.473 203 D N 0.856 120.827 120.400 -0.715 0.000 2.489 203 D HA -0.015 4.625 4.640 -0.000 0.000 0.237 203 D C 0.434 176.520 176.300 -0.356 0.000 1.212 203 D CA -0.094 53.415 54.000 -0.818 0.000 1.058 203 D CB 0.310 40.758 40.800 -0.585 0.000 1.098 203 D HN 0.227 nan 8.370 nan 0.000 0.509 204 M N 4.414 123.845 119.600 -0.282 0.000 3.484 204 M HA 0.097 4.577 4.480 -0.000 0.000 0.196 204 M C 0.930 177.215 176.300 -0.024 0.000 1.359 204 M CA 0.105 55.339 55.300 -0.109 0.000 1.510 204 M CB -0.620 31.943 32.600 -0.062 0.000 1.284 204 M HN 0.458 nan 8.290 nan 0.000 0.463 205 I N -0.119 120.447 120.570 -0.006 0.000 3.523 205 I HA -0.003 4.167 4.170 -0.000 0.000 0.244 205 I C 1.462 177.562 176.117 -0.028 0.000 1.110 205 I CA 0.193 61.526 61.300 0.054 0.000 1.517 205 I CB 0.034 38.151 38.000 0.195 0.000 1.505 205 I HN 0.306 nan 8.210 nan 0.000 0.460 206 N N 1.344 119.956 118.700 -0.146 0.000 2.446 206 N HA -0.014 4.726 4.740 -0.000 0.000 0.179 206 N C 1.396 176.800 175.510 -0.177 0.000 1.054 206 N CA 0.691 53.546 53.050 -0.324 0.000 0.905 206 N CB 0.102 38.006 38.487 -0.971 0.000 0.973 206 N HN 0.381 nan 8.380 nan 0.000 0.448 207 K N 0.368 120.692 120.400 -0.128 0.000 2.078 207 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 207 K C 0.372 176.937 176.600 -0.058 0.000 1.043 207 K CA 0.474 56.706 56.287 -0.091 0.000 0.960 207 K CB 0.114 32.553 32.500 -0.102 0.000 0.761 207 K HN -0.172 nan 8.250 nan 0.000 0.448 208 S N 1.381 117.050 115.700 -0.051 0.000 3.682 208 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 208 S C 0.057 174.640 174.600 -0.028 0.000 1.034 208 S CA 0.657 58.840 58.200 -0.028 0.000 1.084 208 S CB -1.912 61.280 63.200 -0.013 0.000 0.903 208 S HN 0.411 nan 8.310 nan 0.000 0.470 209 T N 0.000 114.529 114.554 -0.042 0.000 3.816 209 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 209 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 209 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658