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 1n80_1_B DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKMLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDMWTHMM GTVKVLPSML DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGMcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS MTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLMRHS DATA SEQUENCE GEMIYMENRP PIIMAMDQTE EINILFTF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 175.887 176.117 -0.384 0.000 1.063 7 I CA 0.000 61.145 61.300 -0.259 0.000 1.566 7 I CB 0.000 37.840 38.000 -0.267 0.000 1.214 8 Y N 1.725 122.030 120.300 0.008 0.000 2.468 8 Y HA 0.811 5.361 4.550 -0.001 0.000 0.342 8 Y C -0.282 175.624 175.900 0.010 0.000 1.021 8 Y CA -0.610 57.495 58.100 0.008 0.000 1.079 8 Y CB 1.490 39.955 38.460 0.009 0.000 1.226 8 Y HN -0.078 nan 8.280 nan 0.000 0.460 9 R N 1.588 122.200 120.500 0.187 0.000 2.467 9 R HA 0.784 5.123 4.340 -0.001 0.000 0.299 9 R C -1.240 175.118 176.300 0.097 0.000 1.120 9 R CA -0.403 55.762 56.100 0.109 0.000 0.940 9 R CB 1.162 31.502 30.300 0.067 0.000 1.161 9 R HN 0.762 nan 8.270 nan 0.000 0.506 10 A N 2.421 125.290 122.820 0.080 0.000 2.435 10 A HA 0.913 5.233 4.320 -0.001 0.000 0.296 10 A C -1.209 176.404 177.584 0.049 0.000 1.147 10 A CA -0.665 51.404 52.037 0.053 0.000 0.775 10 A CB 1.024 20.041 19.000 0.029 0.000 1.340 10 A HN 0.556 nan 8.150 nan 0.000 0.427 11 I N -2.537 118.059 120.570 0.044 0.000 2.984 11 I HA 0.608 4.777 4.170 -0.001 0.000 0.303 11 I C -0.623 175.535 176.117 0.068 0.000 1.381 11 I CA -1.074 60.261 61.300 0.058 0.000 0.988 11 I CB 1.352 39.386 38.000 0.057 0.000 1.307 11 I HN 0.801 nan 8.210 nan 0.000 0.460 12 V N 0.504 120.487 119.914 0.115 0.000 2.370 12 V HA 0.808 4.928 4.120 -0.001 0.000 0.279 12 V C 0.591 176.787 176.094 0.171 0.000 1.029 12 V CA 0.118 62.528 62.300 0.183 0.000 0.870 12 V CB 0.341 32.390 31.823 0.377 0.000 0.984 12 V HN 1.117 nan 8.190 nan 0.000 0.451 13 T N 2.016 116.653 114.554 0.139 0.000 2.813 13 T HA 0.181 4.531 4.350 -0.001 0.000 0.297 13 T C 1.483 176.290 174.700 0.178 0.000 1.036 13 T CA 0.256 62.432 62.100 0.127 0.000 1.044 13 T CB 1.026 69.948 68.868 0.090 0.000 0.993 13 T HN 1.372 nan 8.240 nan 0.000 0.535 14 S N 0.483 116.268 115.700 0.142 0.000 2.442 14 S HA -0.127 4.342 4.470 -0.001 0.000 0.236 14 S C 1.703 176.409 174.600 0.176 0.000 1.007 14 S CA 0.647 58.931 58.200 0.141 0.000 0.965 14 S CB -0.553 62.712 63.200 0.108 0.000 0.773 14 S HN 0.784 nan 8.310 nan 0.000 0.504 15 K N 0.360 120.884 120.400 0.206 0.000 2.283 15 K HA 0.123 4.442 4.320 -0.001 0.000 0.202 15 K C 1.594 178.412 176.600 0.364 0.000 1.048 15 K CA 1.021 57.481 56.287 0.288 0.000 0.948 15 K CB -0.318 32.344 32.500 0.269 0.000 0.742 15 K HN 0.552 nan 8.250 nan 0.000 0.458 16 F N 1.190 121.216 119.950 0.127 0.000 2.234 16 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 16 F C 1.992 177.848 175.800 0.094 0.000 1.087 16 F CA 0.692 58.760 58.000 0.112 0.000 1.340 16 F CB 0.237 39.288 39.000 0.085 0.000 1.031 16 F HN -0.012 nan 8.300 nan 0.000 0.500 17 R N -0.376 120.228 120.500 0.173 0.000 2.066 17 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 17 R C 2.014 178.320 176.300 0.010 0.000 1.131 17 R CA 1.992 58.124 56.100 0.053 0.000 0.955 17 R CB -0.834 29.507 30.300 0.069 0.000 0.851 17 R HN 0.154 nan 8.270 nan 0.000 0.432 18 T N 0.690 115.230 114.554 -0.023 0.000 2.788 18 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 18 T C 1.622 176.188 174.700 -0.224 0.000 1.044 18 T CA 1.630 63.596 62.100 -0.225 0.000 1.139 18 T CB -0.163 68.435 68.868 -0.451 0.000 0.867 18 T HN 0.281 nan 8.240 nan 0.000 0.454 19 E N 1.487 121.703 120.200 0.027 0.000 2.058 19 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 19 E C 2.072 178.740 176.600 0.113 0.000 0.997 19 E CA 1.481 58.005 56.400 0.206 0.000 0.801 19 E CB -0.091 29.904 29.700 0.492 0.000 0.746 19 E HN 0.412 nan 8.360 nan 0.000 0.450 20 K N -0.132 120.299 120.400 0.051 0.000 2.057 20 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 20 K C 2.338 178.807 176.600 -0.219 0.000 1.050 20 K CA 1.516 57.815 56.287 0.019 0.000 0.935 20 K CB -0.306 32.224 32.500 0.049 0.000 0.715 20 K HN 0.271 nan 8.250 nan 0.000 0.439 21 M N 1.014 120.243 119.600 -0.618 0.000 2.080 21 M HA -0.194 4.285 4.480 -0.001 0.000 0.260 21 M C 2.109 178.175 176.300 -0.391 0.000 1.068 21 M CA 1.515 56.065 55.300 -1.249 0.000 1.109 21 M CB -0.076 32.023 32.600 -0.835 0.000 1.342 21 M HN 0.150 nan 8.290 nan 0.000 0.405 22 L N 1.178 122.319 121.223 -0.137 0.000 2.141 22 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 22 L C 1.808 178.697 176.870 0.031 0.000 1.094 22 L CA 1.697 56.559 54.840 0.038 0.000 0.763 22 L CB -0.900 41.194 42.059 0.059 0.000 0.908 22 L HN 0.338 nan 8.230 nan 0.000 0.437 23 N N -0.718 118.003 118.700 0.036 0.000 2.084 23 N HA -0.237 4.502 4.740 -0.001 0.000 0.190 23 N C 1.750 177.293 175.510 0.056 0.000 1.030 23 N CA 1.767 54.852 53.050 0.059 0.000 0.849 23 N CB -0.587 37.965 38.487 0.108 0.000 1.012 23 N HN 0.442 nan 8.380 nan 0.000 0.423 24 F N 0.788 120.720 119.950 -0.031 0.000 2.046 24 F HA -0.266 4.261 4.527 -0.001 0.000 0.297 24 F C 2.449 178.226 175.800 -0.037 0.000 1.123 24 F CA 1.421 59.448 58.000 0.045 0.000 1.199 24 F CB -0.839 38.296 39.000 0.224 0.000 0.972 24 F HN 0.070 nan 8.300 nan 0.000 0.474 25 Y N 1.585 121.876 120.300 -0.015 0.000 2.114 25 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 25 Y C 2.316 177.954 175.900 -0.435 0.000 1.165 25 Y CA 2.314 60.204 58.100 -0.350 0.000 1.148 25 Y CB -0.993 36.956 38.460 -0.850 0.000 0.972 25 Y HN 0.121 nan 8.280 nan 0.000 0.504 26 N N -0.238 118.230 118.700 -0.387 0.000 2.381 26 N HA -0.132 4.607 4.740 -0.001 0.000 0.182 26 N C 2.027 177.334 175.510 -0.338 0.000 1.025 26 N CA 1.289 54.103 53.050 -0.394 0.000 0.888 26 N CB -0.405 37.976 38.487 -0.177 0.000 0.965 26 N HN 0.584 nan 8.380 nan 0.000 0.438 27 S N 0.087 115.604 115.700 -0.306 0.000 2.428 27 S HA 0.049 4.519 4.470 -0.001 0.000 0.230 27 S C 0.992 175.407 174.600 -0.309 0.000 1.014 27 S CA -0.043 58.001 58.200 -0.260 0.000 0.957 27 S CB -0.284 62.783 63.200 -0.221 0.000 0.784 27 S HN 0.148 nan 8.310 nan 0.000 0.499 28 I N 2.536 122.851 120.570 -0.425 0.000 2.618 28 I HA 0.461 4.630 4.170 -0.001 0.000 0.284 28 I C 1.202 177.129 176.117 -0.317 0.000 1.146 28 I CA 0.384 61.454 61.300 -0.384 0.000 1.425 28 I CB 0.424 38.155 38.000 -0.449 0.000 1.383 28 I HN 0.496 nan 8.210 nan 0.000 0.562 29 G N 4.320 112.984 108.800 -0.227 0.000 2.725 29 G HA2 0.424 4.383 3.960 -0.001 0.000 0.098 29 G HA3 0.424 4.383 3.960 -0.001 0.000 0.098 29 G C -1.360 173.468 174.900 -0.121 0.000 1.188 29 G CA -0.068 44.924 45.100 -0.180 0.000 1.237 29 G HN 0.614 nan 8.290 nan 0.000 0.596 30 S N -0.760 114.887 115.700 -0.088 0.000 2.614 30 S HA 0.840 5.309 4.470 -0.001 0.000 0.275 30 S C -0.177 174.401 174.600 -0.037 0.000 1.161 30 S CA 0.324 58.495 58.200 -0.049 0.000 0.969 30 S CB 1.521 64.699 63.200 -0.037 0.000 1.059 30 S HN 2.642 nan 8.310 nan 0.000 0.482 31 G N 2.968 111.757 108.800 -0.018 0.000 2.357 31 G HA2 0.209 4.168 3.960 -0.001 0.000 0.643 31 G HA3 0.209 4.168 3.960 -0.001 0.000 0.643 31 G C -2.583 172.310 174.900 -0.012 0.000 1.358 31 G CA -0.265 44.827 45.100 -0.014 0.000 0.986 31 G HN 0.516 nan 8.290 nan 0.000 0.620 32 P HA -0.099 nan 4.420 nan 0.000 0.215 32 P C 1.276 178.568 177.300 -0.012 0.000 1.157 32 P CA 2.272 65.369 63.100 -0.005 0.000 0.868 32 P CB -0.132 31.566 31.700 -0.003 0.000 0.788 33 D N -0.757 119.632 120.400 -0.019 0.000 2.178 33 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 33 D C 0.993 177.268 176.300 -0.041 0.000 0.974 33 D CA 0.925 54.910 54.000 -0.025 0.000 0.841 33 D CB -0.387 40.398 40.800 -0.026 0.000 0.953 33 D HN -0.011 nan 8.370 nan 0.000 0.478 34 K N 0.544 120.914 120.400 -0.051 0.000 2.120 34 K HA 0.273 4.592 4.320 -0.001 0.000 0.245 34 K C -0.183 176.372 176.600 -0.075 0.000 1.024 34 K CA -0.389 55.851 56.287 -0.079 0.000 0.906 34 K CB 0.442 32.890 32.500 -0.087 0.000 1.051 34 K HN 0.165 nan 8.250 nan 0.000 0.491 35 N N 0.485 119.116 118.700 -0.115 0.000 2.269 35 N HA 0.298 5.037 4.740 -0.001 0.000 0.304 35 N C -0.674 174.768 175.510 -0.114 0.000 1.072 35 N CA -0.426 52.563 53.050 -0.102 0.000 0.802 35 N CB 1.870 40.271 38.487 -0.143 0.000 1.348 35 N HN 0.520 nan 8.380 nan 0.000 0.484 36 T N -1.467 113.059 114.554 -0.046 0.000 2.940 36 T HA 0.673 5.023 4.350 -0.001 0.000 0.288 36 T C -0.179 174.494 174.700 -0.045 0.000 1.033 36 T CA -0.740 61.317 62.100 -0.071 0.000 1.033 36 T CB 1.552 70.457 68.868 0.061 0.000 1.079 36 T HN 0.352 nan 8.240 nan 0.000 0.496 37 I N 1.703 122.155 120.570 -0.197 0.000 2.607 37 I HA 0.599 4.769 4.170 -0.001 0.000 0.290 37 I C -2.090 173.886 176.117 -0.236 0.000 1.129 37 I CA -1.315 59.965 61.300 -0.033 0.000 1.042 37 I CB 1.664 39.710 38.000 0.077 0.000 1.242 37 I HN 0.748 nan 8.210 nan 0.000 0.421 38 F N 7.250 127.237 119.950 0.060 0.000 2.579 38 F HA 0.571 5.098 4.527 -0.001 0.000 0.324 38 F C 0.047 175.851 175.800 0.007 0.000 1.058 38 F CA -0.783 57.232 58.000 0.025 0.000 0.944 38 F CB 1.877 40.864 39.000 -0.022 0.000 1.245 38 F HN 0.207 nan 8.300 nan 0.000 0.477 39 I N 1.473 122.144 120.570 0.169 0.000 2.693 39 I HA 0.666 4.836 4.170 -0.001 0.000 0.303 39 I C -0.706 175.436 176.117 0.043 0.000 1.025 39 I CA -0.184 61.157 61.300 0.068 0.000 1.086 39 I CB 1.864 39.880 38.000 0.026 0.000 1.268 39 I HN 0.773 nan 8.210 nan 0.000 0.440 40 T N 3.302 117.854 114.554 -0.003 0.000 2.841 40 T HA 0.786 5.135 4.350 -0.001 0.000 0.296 40 T C -0.866 173.841 174.700 0.011 0.000 1.166 40 T CA -0.595 61.454 62.100 -0.084 0.000 1.007 40 T CB 2.029 70.726 68.868 -0.285 0.000 1.253 40 T HN 0.623 nan 8.240 nan 0.000 0.511 41 F N -1.934 117.865 119.950 -0.252 0.000 2.713 41 F HA 0.923 5.449 4.527 -0.001 0.000 0.311 41 F C -0.206 175.470 175.800 -0.207 0.000 1.141 41 F CA -0.385 57.437 58.000 -0.297 0.000 0.939 41 F CB 1.303 39.963 39.000 -0.566 0.000 1.325 41 F HN 1.166 nan 8.300 nan 0.000 0.453 42 G N 0.740 109.540 108.800 -0.001 0.000 2.336 42 G HA2 0.486 4.446 3.960 -0.001 0.000 0.286 42 G HA3 0.486 4.446 3.960 -0.001 0.000 0.286 42 G C -1.077 173.909 174.900 0.142 0.000 1.269 42 G CA -0.423 44.699 45.100 0.037 0.000 0.873 42 G HN 1.478 nan 8.290 nan 0.000 0.494 43 R N -1.160 119.400 120.500 0.100 0.000 2.382 43 R HA -0.138 4.201 4.340 -0.001 0.000 0.344 43 R C 1.168 177.481 176.300 0.021 0.000 1.012 43 R CA 1.221 57.350 56.100 0.049 0.000 0.652 43 R CB -1.554 28.644 30.300 -0.170 0.000 2.004 43 R HN 1.603 nan 8.270 nan 0.000 0.454 44 S N 1.346 117.073 115.700 0.046 0.000 2.428 44 S HA -0.132 4.338 4.470 -0.001 0.000 0.230 44 S C 0.727 175.305 174.600 -0.037 0.000 1.014 44 S CA 0.798 59.009 58.200 0.018 0.000 0.957 44 S CB 0.010 63.228 63.200 0.030 0.000 0.784 44 S HN 0.651 nan 8.310 nan 0.000 0.499 45 E N 4.421 124.600 120.200 -0.035 0.000 2.417 45 E HA 0.099 4.449 4.350 -0.001 0.000 0.261 45 E C -2.318 174.168 176.600 -0.189 0.000 1.000 45 E CA -1.866 54.494 56.400 -0.066 0.000 0.919 45 E CB 0.533 30.233 29.700 0.001 0.000 0.955 45 E HN 0.263 nan 8.360 nan 0.000 0.455 46 P HA -0.047 nan 4.420 nan 0.000 0.278 46 P C -0.163 177.077 177.300 -0.101 0.000 1.238 46 P CA -0.126 62.880 63.100 -0.156 0.000 0.794 46 P CB 0.497 32.157 31.700 -0.065 0.000 0.955 47 W N 2.137 123.480 121.300 0.072 0.000 2.355 47 W HA -0.106 4.554 4.660 -0.001 0.000 0.309 47 W C 1.016 177.569 176.519 0.057 0.000 1.206 47 W CA 1.280 58.705 57.345 0.134 0.000 1.284 47 W CB -0.271 29.409 29.460 0.368 0.000 1.145 47 W HN 0.514 nan 8.180 nan 0.000 0.502 48 S N -2.796 112.995 115.700 0.150 0.000 2.688 48 S HA 0.101 4.570 4.470 -0.001 0.000 0.269 48 S C 0.677 175.201 174.600 -0.128 0.000 1.060 48 S CA -0.359 57.848 58.200 0.013 0.000 0.844 48 S CB 0.489 63.719 63.200 0.050 0.000 1.095 48 S HN 0.120 nan 8.310 nan 0.000 0.466 49 S N 1.934 117.580 115.700 -0.090 0.000 2.389 49 S HA -0.325 4.144 4.470 -0.001 0.000 0.229 49 S C 0.917 175.409 174.600 -0.181 0.000 1.048 49 S CA 2.042 60.181 58.200 -0.102 0.000 1.117 49 S CB -1.899 61.266 63.200 -0.059 0.000 1.020 49 S HN 1.406 nan 8.310 nan 0.000 0.430 50 N N 2.628 121.199 118.700 -0.216 0.000 3.117 50 N HA 0.101 4.841 4.740 -0.001 0.000 0.323 50 N C 0.626 175.731 175.510 -0.675 0.000 1.245 50 N CA 0.413 53.304 53.050 -0.266 0.000 1.191 50 N CB -0.214 38.199 38.487 -0.124 0.000 1.451 50 N HN 0.909 nan 8.380 nan 0.000 0.555 51 E N 0.205 120.027 120.200 -0.630 0.000 2.378 51 E HA -0.021 4.328 4.350 -0.001 0.000 0.200 51 E C 0.496 177.002 176.600 -0.157 0.000 0.882 51 E CA -0.100 55.806 56.400 -0.823 0.000 1.061 51 E CB -0.402 28.979 29.700 -0.532 0.000 1.049 51 E HN 0.316 nan 8.360 nan 0.000 0.494 52 N N 1.608 120.255 118.700 -0.088 0.000 2.609 52 N HA -0.027 4.713 4.740 -0.001 0.000 0.190 52 N C 0.487 176.005 175.510 0.015 0.000 1.157 52 N CA 0.565 53.614 53.050 -0.003 0.000 0.918 52 N CB 0.021 38.499 38.487 -0.015 0.000 0.978 52 N HN 0.345 nan 8.380 nan 0.000 0.448 53 E N 0.108 120.311 120.200 0.005 0.000 4.211 53 E HA 0.151 4.500 4.350 -0.001 0.000 0.578 53 E C -0.354 176.288 176.600 0.069 0.000 0.293 53 E CA 0.272 56.691 56.400 0.031 0.000 3.768 53 E CB 0.229 29.947 29.700 0.029 0.000 2.346 53 E HN -0.052 nan 8.360 nan 0.000 0.307 54 V N -0.684 119.281 119.914 0.085 0.000 2.697 54 V HA 0.483 4.602 4.120 -0.001 0.000 0.296 54 V C -0.337 175.811 176.094 0.089 0.000 1.140 54 V CA 0.612 62.962 62.300 0.085 0.000 0.921 54 V CB 0.710 32.567 31.823 0.056 0.000 1.036 54 V HN 0.766 nan 8.190 nan 0.000 0.438 55 G N 5.572 114.429 108.800 0.096 0.000 2.148 55 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.203 55 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.203 55 G C -0.148 174.796 174.900 0.074 0.000 0.993 55 G CA 0.145 45.282 45.100 0.061 0.000 0.661 55 G HN 1.676 nan 8.290 nan 0.000 0.518 56 F N 2.678 122.619 119.950 -0.015 0.000 2.494 56 F HA 0.626 5.152 4.527 -0.001 0.000 0.351 56 F C 0.750 176.500 175.800 -0.082 0.000 1.205 56 F CA -0.875 57.105 58.000 -0.034 0.000 1.125 56 F CB -0.016 38.984 39.000 0.000 0.000 1.268 56 F HN 0.472 nan 8.300 nan 0.000 0.593 57 A N 9.242 131.679 122.820 -0.637 0.000 2.410 57 A HA 0.365 4.684 4.320 -0.001 0.000 0.292 57 A C -2.025 174.869 177.584 -1.151 0.000 1.232 57 A CA -1.221 50.403 52.037 -0.689 0.000 0.893 57 A CB -0.950 17.788 19.000 -0.437 0.000 1.131 57 A HN 0.630 nan 8.150 nan 0.000 0.530 58 P HA 0.248 nan 4.420 nan 0.000 0.274 58 P C -2.577 174.152 177.300 -0.952 0.000 1.260 58 P CA -0.998 61.261 63.100 -1.401 0.000 0.793 58 P CB -0.244 30.559 31.700 -1.496 0.000 1.048 59 P HA 0.146 nan 4.420 nan 0.000 0.274 59 P C -0.565 176.567 177.300 -0.280 0.000 1.237 59 P CA -0.133 62.679 63.100 -0.480 0.000 0.793 59 P CB 0.510 32.046 31.700 -0.273 0.000 0.977 60 Y N 1.839 122.000 120.300 -0.231 0.000 2.377 60 Y HA 0.104 4.654 4.550 -0.001 0.000 0.330 60 Y C -0.795 175.040 175.900 -0.109 0.000 1.108 60 Y CA -2.060 55.940 58.100 -0.166 0.000 1.308 60 Y CB 0.601 38.986 38.460 -0.125 0.000 1.216 60 Y HN 0.357 nan 8.280 nan 0.000 0.518 61 P HA -0.017 nan 4.420 nan 0.000 0.272 61 P C -0.964 176.332 177.300 -0.007 0.000 1.248 61 P CA -0.174 62.931 63.100 0.009 0.000 0.799 61 P CB 0.648 32.316 31.700 -0.052 0.000 0.997 62 T N -1.879 112.677 114.554 0.003 0.000 2.791 62 T HA 0.221 4.570 4.350 -0.001 0.000 0.288 62 T C -0.349 174.345 174.700 -0.010 0.000 0.999 62 T CA -0.621 61.480 62.100 0.003 0.000 0.952 62 T CB 0.689 69.575 68.868 0.031 0.000 0.938 62 T HN 0.254 nan 8.240 nan 0.000 0.444 63 D N 3.290 123.672 120.400 -0.029 0.000 2.558 63 D HA 0.370 5.009 4.640 -0.001 0.000 0.221 63 D C -0.287 176.010 176.300 -0.006 0.000 1.143 63 D CA -0.003 53.980 54.000 -0.029 0.000 1.010 63 D CB -0.484 40.283 40.800 -0.056 0.000 1.068 63 D HN 0.719 nan 8.370 nan 0.000 0.511 64 S N -0.377 115.332 115.700 0.015 0.000 2.595 64 S HA 0.147 4.616 4.470 -0.001 0.000 0.270 64 S C 0.863 175.490 174.600 0.045 0.000 1.145 64 S CA -0.688 57.525 58.200 0.022 0.000 0.825 64 S CB 0.846 64.057 63.200 0.017 0.000 1.107 64 S HN -0.099 nan 8.310 nan 0.000 0.461 65 V N 1.443 121.380 119.914 0.038 0.000 2.439 65 V HA -0.238 3.881 4.120 -0.001 0.000 0.253 65 V C 2.520 178.660 176.094 0.077 0.000 1.074 65 V CA 2.485 64.815 62.300 0.050 0.000 1.076 65 V CB -1.615 30.206 31.823 -0.004 0.000 0.664 65 V HN 0.858 nan 8.190 nan 0.000 0.461 66 L N 1.437 122.694 121.223 0.058 0.000 2.046 66 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 66 L C 2.285 179.210 176.870 0.092 0.000 1.077 66 L CA 2.651 57.532 54.840 0.068 0.000 0.747 66 L CB -1.639 40.449 42.059 0.050 0.000 0.896 66 L HN 0.130 nan 8.230 nan 0.000 0.432 67 G N -0.088 108.760 108.800 0.080 0.000 2.404 67 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.214 67 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.214 67 G C 1.438 176.404 174.900 0.111 0.000 1.189 67 G CA 0.986 46.133 45.100 0.079 0.000 0.789 67 G HN 0.319 nan 8.290 nan 0.000 0.533 68 V N 1.276 121.273 119.914 0.139 0.000 2.688 68 V HA -0.177 3.943 4.120 -0.001 0.000 0.256 68 V C 3.019 179.309 176.094 0.325 0.000 1.084 68 V CA 2.152 64.582 62.300 0.217 0.000 1.103 68 V CB -0.898 31.088 31.823 0.270 0.000 0.688 68 V HN 0.353 nan 8.190 nan 0.000 0.480 69 T N -0.133 114.588 114.554 0.278 0.000 2.737 69 T HA -0.153 4.197 4.350 -0.001 0.000 0.265 69 T C 1.660 176.509 174.700 0.248 0.000 1.038 69 T CA 1.635 63.907 62.100 0.286 0.000 1.144 69 T CB -0.330 68.663 68.868 0.208 0.000 0.866 69 T HN 0.545 nan 8.240 nan 0.000 0.434 70 D N 1.071 121.599 120.400 0.214 0.000 2.092 70 D HA -0.099 4.541 4.640 -0.001 0.000 0.193 70 D C 2.045 178.527 176.300 0.303 0.000 0.994 70 D CA 1.028 55.190 54.000 0.270 0.000 0.828 70 D CB -0.473 40.407 40.800 0.133 0.000 0.963 70 D HN 0.195 nan 8.370 nan 0.000 0.450 71 M N -0.297 119.386 119.600 0.138 0.000 2.073 71 M HA -0.172 4.308 4.480 -0.001 0.000 0.258 71 M C 1.969 178.283 176.300 0.023 0.000 1.070 71 M CA 1.637 56.957 55.300 0.034 0.000 1.103 71 M CB -0.685 31.884 32.600 -0.051 0.000 1.321 71 M HN 0.136 nan 8.290 nan 0.000 0.405 72 W N 0.038 121.316 121.300 -0.038 0.000 2.335 72 W HA -0.255 4.404 4.660 -0.001 0.000 0.311 72 W C 2.663 179.122 176.519 -0.100 0.000 1.213 72 W CA 2.556 59.827 57.345 -0.123 0.000 1.274 72 W CB -0.976 28.330 29.460 -0.258 0.000 1.148 72 W HN 0.442 nan 8.180 nan 0.000 0.498 73 T N -2.901 111.781 114.554 0.214 0.000 2.643 73 T HA -0.263 4.087 4.350 -0.001 0.000 0.264 73 T C 1.088 175.771 174.700 -0.028 0.000 1.045 73 T CA 1.658 63.791 62.100 0.055 0.000 1.155 73 T CB -1.044 67.811 68.868 -0.022 0.000 0.863 73 T HN 0.156 nan 8.240 nan 0.000 0.420 74 H N 0.908 119.967 119.070 -0.017 0.000 2.573 74 H HA 0.318 4.874 4.556 -0.001 0.000 0.279 74 H C 0.986 176.245 175.328 -0.115 0.000 1.066 74 H CA -0.107 55.906 56.048 -0.058 0.000 1.179 74 H CB -0.793 28.934 29.762 -0.059 0.000 1.303 74 H HN 0.270 nan 8.280 nan 0.000 0.626 75 M N -0.280 119.289 119.600 -0.051 0.000 2.198 75 M HA -0.088 4.391 4.480 -0.001 0.000 0.292 75 M C 0.947 177.088 176.300 -0.265 0.000 1.150 75 M CA 1.449 56.629 55.300 -0.201 0.000 1.168 75 M CB 0.575 33.065 32.600 -0.184 0.000 1.388 75 M HN 0.458 nan 8.290 nan 0.000 0.447 76 M N -0.991 118.321 119.600 -0.480 0.000 1.598 76 M HA 0.218 4.698 4.480 -0.001 0.000 0.170 76 M C 0.323 176.161 176.300 -0.771 0.000 1.428 76 M CA 0.149 55.102 55.300 -0.579 0.000 0.761 76 M CB 0.966 33.164 32.600 -0.670 0.000 1.611 76 M HN 0.708 nan 8.290 nan 0.000 0.618 77 G N 0.838 108.830 108.800 -1.346 0.000 2.619 77 G HA2 0.626 4.585 3.960 -0.001 0.000 0.296 77 G HA3 0.626 4.585 3.960 -0.001 0.000 0.296 77 G C -1.149 173.396 174.900 -0.593 0.000 1.334 77 G CA -0.317 44.245 45.100 -0.897 0.000 0.934 77 G HN 0.207 nan 8.290 nan 0.000 0.476 78 T N -1.418 112.830 114.554 -0.510 0.000 2.965 78 T HA 0.578 4.928 4.350 -0.001 0.000 0.306 78 T C -0.710 173.866 174.700 -0.207 0.000 0.991 78 T CA -0.559 61.358 62.100 -0.304 0.000 1.001 78 T CB 1.125 69.801 68.868 -0.319 0.000 0.984 78 T HN 0.509 nan 8.240 nan 0.000 0.446 79 V N 3.788 123.738 119.914 0.059 0.000 2.472 79 V HA 0.522 4.642 4.120 -0.001 0.000 0.290 79 V C 0.569 176.756 176.094 0.155 0.000 1.037 79 V CA -1.038 61.339 62.300 0.129 0.000 0.908 79 V CB 1.676 33.579 31.823 0.133 0.000 0.985 79 V HN 0.990 nan 8.190 nan 0.000 0.454 80 K N 2.834 123.275 120.400 0.069 0.000 2.237 80 K HA 0.533 4.852 4.320 -0.001 0.000 0.270 80 K C -1.056 175.416 176.600 -0.213 0.000 1.015 80 K CA -0.387 55.689 56.287 -0.352 0.000 0.949 80 K CB 1.324 33.604 32.500 -0.366 0.000 0.976 80 K HN 0.494 nan 8.250 nan 0.000 0.472 81 V N 5.645 125.393 119.914 -0.277 0.000 2.435 81 V HA 0.348 4.467 4.120 -0.001 0.000 0.290 81 V C -0.067 175.936 176.094 -0.151 0.000 1.030 81 V CA -0.856 61.375 62.300 -0.115 0.000 0.881 81 V CB 1.212 33.047 31.823 0.020 0.000 0.983 81 V HN 0.680 nan 8.190 nan 0.000 0.445 82 L N 5.716 126.874 121.223 -0.109 0.000 2.334 82 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 82 L C -1.539 175.260 176.870 -0.117 0.000 1.020 82 L CA -1.790 52.980 54.840 -0.117 0.000 0.812 82 L CB 1.983 43.998 42.059 -0.073 0.000 1.264 82 L HN 0.366 nan 8.230 nan 0.000 0.439 83 P HA -0.208 nan 4.420 nan 0.000 0.216 83 P C 1.552 178.870 177.300 0.030 0.000 1.150 83 P CA 1.416 64.431 63.100 -0.141 0.000 0.843 83 P CB 0.160 31.657 31.700 -0.339 0.000 0.787 84 S N -1.755 113.948 115.700 0.005 0.000 2.465 84 S HA -0.134 4.336 4.470 -0.001 0.000 0.241 84 S C 1.633 176.249 174.600 0.028 0.000 1.000 84 S CA 1.075 59.303 58.200 0.048 0.000 0.964 84 S CB -1.236 61.983 63.200 0.031 0.000 0.763 84 S HN 0.129 nan 8.310 nan 0.000 0.512 85 M N 0.713 120.298 119.600 -0.026 0.000 2.495 85 M HA 0.371 4.850 4.480 -0.001 0.000 0.237 85 M C -0.566 175.649 176.300 -0.143 0.000 1.131 85 M CA 0.295 55.546 55.300 -0.081 0.000 1.032 85 M CB 0.069 32.612 32.600 -0.096 0.000 1.513 85 M HN 0.244 nan 8.290 nan 0.000 0.488 86 L N 0.602 121.786 121.223 -0.064 0.000 2.325 86 L HA 0.463 4.802 4.340 -0.001 0.000 0.281 86 L C -1.028 175.921 176.870 0.131 0.000 1.004 86 L CA -0.758 54.033 54.840 -0.081 0.000 0.823 86 L CB 1.482 43.517 42.059 -0.039 0.000 1.236 86 L HN -0.086 nan 8.230 nan 0.000 0.415 87 D N 2.709 123.109 120.400 -0.000 0.000 2.502 87 D HA 0.462 5.102 4.640 -0.001 0.000 0.249 87 D C -0.262 175.864 176.300 -0.289 0.000 1.092 87 D CA -0.269 53.665 54.000 -0.110 0.000 0.839 87 D CB 2.505 43.234 40.800 -0.118 0.000 1.264 87 D HN 0.527 nan 8.370 nan 0.000 0.511 88 A N 1.816 124.163 122.820 -0.789 0.000 2.409 88 A HA 0.518 4.838 4.320 -0.001 0.000 0.267 88 A C 0.351 177.621 177.584 -0.522 0.000 1.127 88 A CA -0.284 51.258 52.037 -0.825 0.000 0.795 88 A CB 0.170 18.256 19.000 -1.523 0.000 1.061 88 A HN 0.409 nan 8.150 nan 0.000 0.502 89 V N 1.211 120.920 119.914 -0.342 0.000 3.074 89 V HA 0.908 5.028 4.120 -0.001 0.000 0.314 89 V C -0.309 175.707 176.094 -0.131 0.000 1.117 89 V CA -0.815 61.349 62.300 -0.227 0.000 1.014 89 V CB 1.549 33.205 31.823 -0.278 0.000 1.057 89 V HN 1.160 nan 8.190 nan 0.000 0.438 90 I N -2.594 118.014 120.570 0.063 0.000 3.095 90 I HA 0.800 4.969 4.170 -0.001 0.000 0.310 90 I C -3.045 173.323 176.117 0.419 0.000 1.196 90 I CA -2.818 58.592 61.300 0.184 0.000 0.985 90 I CB 2.332 40.406 38.000 0.123 0.000 1.250 90 I HN 0.386 nan 8.210 nan 0.000 0.446 91 P HA 0.114 nan 4.420 nan 0.000 0.267 91 P C -1.176 176.180 177.300 0.093 0.000 1.205 91 P CA -0.072 63.114 63.100 0.144 0.000 0.765 91 P CB 0.409 32.153 31.700 0.074 0.000 0.828 92 R N 3.608 124.111 120.500 0.005 0.000 2.216 92 R HA 0.334 4.674 4.340 -0.001 0.000 0.332 92 R C -0.285 176.009 176.300 -0.011 0.000 1.056 92 R CA -0.552 55.567 56.100 0.031 0.000 0.901 92 R CB 0.280 30.600 30.300 0.033 0.000 1.039 92 R HN 0.220 nan 8.270 nan 0.000 0.456 93 R N 3.552 124.078 120.500 0.044 0.000 2.443 93 R HA 0.208 4.547 4.340 -0.001 0.000 0.287 93 R C -1.446 174.916 176.300 0.103 0.000 1.425 93 R CA -0.536 55.610 56.100 0.078 0.000 1.300 93 R CB 0.393 30.782 30.300 0.149 0.000 1.129 93 R HN 0.585 nan 8.270 nan 0.000 0.577 94 D N 2.250 122.689 120.400 0.065 0.000 2.390 94 D HA -0.022 4.617 4.640 -0.001 0.000 0.249 94 D C -0.544 175.886 176.300 0.216 0.000 1.144 94 D CA 0.100 54.146 54.000 0.077 0.000 0.880 94 D CB 0.437 41.237 40.800 0.001 0.000 1.182 94 D HN 0.429 nan 8.370 nan 0.000 0.451 95 W N 2.235 123.561 121.300 0.044 0.000 2.322 95 W HA 0.324 4.984 4.660 -0.001 0.000 0.328 95 W C 1.370 177.970 176.519 0.135 0.000 1.395 95 W CA 0.793 58.210 57.345 0.120 0.000 1.267 95 W CB 0.400 29.823 29.460 -0.060 0.000 1.259 95 W HN 0.646 nan 8.180 nan 0.000 0.560 96 G N 3.930 112.436 108.800 -0.490 0.000 2.159 96 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.256 96 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.256 96 G C 0.095 174.517 174.900 -0.798 0.000 0.977 96 G CA 0.072 44.668 45.100 -0.840 0.000 0.652 96 G HN 0.641 nan 8.290 nan 0.000 0.531 97 D N 1.768 121.965 120.400 -0.339 0.000 2.455 97 D HA 0.322 4.962 4.640 -0.001 0.000 0.234 97 D C 2.038 178.143 176.300 -0.326 0.000 1.224 97 D CA 0.650 54.513 54.000 -0.229 0.000 0.999 97 D CB -0.012 40.840 40.800 0.086 0.000 1.072 97 D HN 0.375 nan 8.370 nan 0.000 0.514 98 T N 0.596 114.890 114.554 -0.433 0.000 3.139 98 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 98 T C 1.518 176.045 174.700 -0.290 0.000 1.164 98 T CA 0.480 62.391 62.100 -0.315 0.000 1.075 98 T CB -0.123 68.603 68.868 -0.236 0.000 0.904 98 T HN 0.288 nan 8.240 nan 0.000 0.540 99 R N -0.635 119.633 120.500 -0.387 0.000 2.236 99 R HA 0.169 4.509 4.340 -0.001 0.000 0.208 99 R C -0.275 175.523 176.300 -0.836 0.000 1.036 99 R CA 0.578 56.312 56.100 -0.608 0.000 1.001 99 R CB 0.037 29.858 30.300 -0.799 0.000 0.896 99 R HN 0.467 nan 8.270 nan 0.000 0.464 100 Y N -0.482 119.755 120.300 -0.105 0.000 2.602 100 Y HA 0.371 4.920 4.550 -0.001 0.000 0.342 100 Y C -2.143 173.684 175.900 -0.121 0.000 1.029 100 Y CA -3.665 54.378 58.100 -0.095 0.000 1.080 100 Y CB 0.306 38.716 38.460 -0.082 0.000 1.284 100 Y HN -0.234 nan 8.280 nan 0.000 0.485 101 P HA -0.025 nan 4.420 nan 0.000 0.267 101 P C -0.879 176.372 177.300 -0.082 0.000 1.195 101 P CA 0.474 63.565 63.100 -0.015 0.000 0.773 101 P CB 0.280 31.980 31.700 -0.000 0.000 0.837 102 D N 1.893 122.218 120.400 -0.125 0.000 3.060 102 D HA -0.155 4.484 4.640 -0.001 0.000 0.209 102 D C -1.755 174.322 176.300 -0.371 0.000 1.232 102 D CA 0.409 54.281 54.000 -0.213 0.000 0.841 102 D CB -0.823 39.857 40.800 -0.200 0.000 0.863 102 D HN 0.317 nan 8.370 nan 0.000 0.389 103 P HA 0.008 nan 4.420 nan 0.000 0.245 103 P C 0.461 176.964 177.300 -1.329 0.000 1.206 103 P CA 0.654 63.283 63.100 -0.784 0.000 0.781 103 P CB 0.268 31.481 31.700 -0.812 0.000 0.994 104 Y N -2.065 117.816 120.300 -0.698 0.000 2.499 104 Y HA 0.175 4.724 4.550 -0.001 0.000 0.253 104 Y C 0.822 176.281 175.900 -0.735 0.000 1.105 104 Y CA -0.216 57.429 58.100 -0.758 0.000 1.240 104 Y CB -0.043 38.139 38.460 -0.462 0.000 1.289 104 Y HN -0.184 nan 8.280 nan 0.000 0.534 105 T N -1.309 112.853 114.554 -0.653 0.000 2.794 105 T HA 0.683 5.033 4.350 -0.001 0.000 0.280 105 T C -0.714 173.589 174.700 -0.662 0.000 0.987 105 T CA -0.356 61.513 62.100 -0.385 0.000 0.993 105 T CB 1.138 69.917 68.868 -0.149 0.000 0.939 105 T HN -0.085 nan 8.240 nan 0.000 0.449 106 F N 0.870 120.982 119.950 0.270 0.000 2.679 106 F HA 0.811 5.337 4.527 -0.001 0.000 0.341 106 F C 0.566 176.495 175.800 0.214 0.000 1.095 106 F CA -1.473 56.677 58.000 0.249 0.000 1.004 106 F CB 2.040 41.234 39.000 0.323 0.000 1.388 106 F HN 0.500 nan 8.300 nan 0.000 0.505 107 R N 0.321 121.049 120.500 0.381 0.000 2.584 107 R HA 0.514 4.853 4.340 -0.001 0.000 0.276 107 R C -1.340 175.067 176.300 0.178 0.000 1.046 107 R CA -0.873 55.363 56.100 0.227 0.000 0.906 107 R CB 2.205 32.608 30.300 0.171 0.000 1.215 107 R HN 0.492 nan 8.270 nan 0.000 0.449 108 I N 3.488 124.129 120.570 0.119 0.000 3.075 108 I HA -0.323 3.847 4.170 -0.001 0.000 0.320 108 I C 0.404 176.579 176.117 0.097 0.000 1.211 108 I CA 1.082 62.425 61.300 0.073 0.000 1.463 108 I CB 0.082 38.110 38.000 0.047 0.000 1.308 108 I HN 0.831 nan 8.210 nan 0.000 0.553 109 N N 2.141 120.897 118.700 0.093 0.000 2.984 109 N HA -0.159 4.581 4.740 -0.001 0.000 0.227 109 N C -0.284 175.311 175.510 0.140 0.000 0.903 109 N CA 0.850 53.967 53.050 0.111 0.000 0.995 109 N CB -1.042 37.504 38.487 0.097 0.000 1.065 109 N HN 0.608 nan 8.380 nan 0.000 0.585 110 D N 0.955 121.455 120.400 0.168 0.000 2.390 110 D HA 0.289 4.928 4.640 -0.001 0.000 0.249 110 D C 0.389 176.821 176.300 0.220 0.000 1.144 110 D CA 0.060 54.182 54.000 0.205 0.000 0.880 110 D CB 0.560 41.529 40.800 0.281 0.000 1.182 110 D HN 0.076 nan 8.370 nan 0.000 0.451 111 I N 2.880 123.569 120.570 0.198 0.000 2.315 111 I HA 0.154 4.323 4.170 -0.001 0.000 0.291 111 I C -0.209 176.016 176.117 0.179 0.000 1.006 111 I CA -0.513 60.907 61.300 0.199 0.000 1.265 111 I CB 1.439 39.544 38.000 0.175 0.000 1.387 111 I HN 0.032 nan 8.210 nan 0.000 0.475 112 V N 6.994 127.012 119.914 0.173 0.000 2.628 112 V HA 0.506 4.625 4.120 -0.001 0.000 0.306 112 V C -0.128 176.011 176.094 0.074 0.000 1.045 112 V CA -0.946 61.405 62.300 0.084 0.000 0.905 112 V CB 2.011 33.773 31.823 -0.103 0.000 0.997 112 V HN 0.318 nan 8.190 nan 0.000 0.436 113 V N 2.932 122.873 119.914 0.044 0.000 2.439 113 V HA 0.430 4.550 4.120 -0.001 0.000 0.282 113 V C 0.074 176.152 176.094 -0.027 0.000 1.039 113 V CA -0.054 62.248 62.300 0.004 0.000 0.913 113 V CB 1.381 33.157 31.823 -0.078 0.000 0.983 113 V HN 1.065 nan 8.190 nan 0.000 0.460 114 C N 3.201 122.496 119.300 -0.008 0.000 2.973 114 C HA 0.536 4.996 4.460 -0.001 0.000 0.329 114 C C 1.023 175.967 174.990 -0.077 0.000 1.327 114 C CA -0.690 58.277 59.018 -0.085 0.000 1.632 114 C CB 1.363 29.021 27.740 -0.137 0.000 2.098 114 C HN 1.045 nan 8.230 nan 0.000 0.469 115 N N 0.121 118.745 118.700 -0.126 0.000 2.735 115 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 115 N C 0.685 176.146 175.510 -0.081 0.000 1.083 115 N CA 1.041 54.046 53.050 -0.076 0.000 0.703 115 N CB -0.694 37.804 38.487 0.020 0.000 1.005 115 N HN 0.831 nan 8.380 nan 0.000 0.550 116 S N -2.626 112.911 115.700 -0.272 0.000 2.540 116 S HA 0.719 5.188 4.470 -0.001 0.000 0.222 116 S C 0.421 174.818 174.600 -0.338 0.000 1.008 116 S CA 0.380 58.308 58.200 -0.454 0.000 0.939 116 S CB 0.943 63.554 63.200 -0.981 0.000 0.865 116 S HN 0.739 nan 8.310 nan 0.000 0.499 117 A N 1.078 123.662 122.820 -0.392 0.000 2.586 117 A HA 0.755 5.074 4.320 -0.001 0.000 0.290 117 A C -2.644 174.665 177.584 -0.458 0.000 1.086 117 A CA -1.336 50.417 52.037 -0.473 0.000 0.665 117 A CB 0.043 18.543 19.000 -0.834 0.000 1.279 117 A HN -0.010 nan 8.150 nan 0.000 0.423 118 P HA -0.208 nan 4.420 nan 0.000 0.216 118 P C 1.037 178.275 177.300 -0.103 0.000 1.157 118 P CA 2.436 65.454 63.100 -0.136 0.000 0.880 118 P CB -0.273 31.415 31.700 -0.019 0.000 0.791 119 Y N -2.140 118.198 120.300 0.064 0.000 2.639 119 Y HA 0.072 4.622 4.550 -0.001 0.000 0.297 119 Y C 1.568 177.539 175.900 0.119 0.000 1.151 119 Y CA 0.580 58.759 58.100 0.131 0.000 1.335 119 Y CB -1.687 36.898 38.460 0.207 0.000 0.994 119 Y HN 0.007 nan 8.280 nan 0.000 0.548 120 N N 0.410 118.951 118.700 -0.266 0.000 2.499 120 N HA 0.241 4.980 4.740 -0.001 0.000 0.182 120 N C 0.627 175.997 175.510 -0.232 0.000 1.034 120 N CA 0.268 53.178 53.050 -0.233 0.000 0.882 120 N CB 0.037 38.323 38.487 -0.336 0.000 1.125 120 N HN 0.281 nan 8.380 nan 0.000 0.436 121 A N 0.724 123.429 122.820 -0.193 0.000 2.622 121 A HA -0.093 4.227 4.320 -0.001 0.000 0.236 121 A C 1.007 178.509 177.584 -0.137 0.000 1.003 121 A CA 1.502 53.459 52.037 -0.133 0.000 0.781 121 A CB -0.121 18.822 19.000 -0.094 0.000 0.902 121 A HN 0.550 nan 8.150 nan 0.000 0.496 122 T N -1.839 112.649 114.554 -0.109 0.000 3.172 122 T HA 0.317 4.667 4.350 -0.001 0.000 0.261 122 T C 0.001 174.659 174.700 -0.070 0.000 0.854 122 T CA 0.544 62.578 62.100 -0.111 0.000 0.848 122 T CB -0.046 68.735 68.868 -0.144 0.000 1.267 122 T HN 0.916 nan 8.240 nan 0.000 0.581 123 E N 2.342 122.513 120.200 -0.049 0.000 2.551 123 E HA 0.404 4.753 4.350 -0.001 0.000 0.321 123 E C -0.973 175.615 176.600 -0.021 0.000 0.975 123 E CA -0.378 56.001 56.400 -0.034 0.000 0.784 123 E CB 1.401 31.083 29.700 -0.030 0.000 1.493 123 E HN 0.442 nan 8.360 nan 0.000 0.385 124 S N 1.874 117.561 115.700 -0.021 0.000 2.562 124 S HA 0.541 5.010 4.470 -0.001 0.000 0.281 124 S C 1.214 175.806 174.600 -0.013 0.000 1.333 124 S CA 0.465 58.656 58.200 -0.014 0.000 1.052 124 S CB 1.341 64.532 63.200 -0.016 0.000 0.884 124 S HN 1.054 nan 8.310 nan 0.000 0.506 125 G N 1.020 109.815 108.800 -0.010 0.000 2.234 125 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.235 125 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.235 125 G C 0.215 175.104 174.900 -0.017 0.000 0.997 125 G CA 0.014 45.105 45.100 -0.015 0.000 0.623 125 G HN 1.555 nan 8.290 nan 0.000 0.514 126 A N 0.102 122.917 122.820 -0.009 0.000 2.269 126 A HA 0.936 5.255 4.320 -0.001 0.000 0.327 126 A C 0.980 178.570 177.584 0.011 0.000 1.112 126 A CA 0.787 52.821 52.037 -0.006 0.000 0.865 126 A CB 0.991 19.991 19.000 0.001 0.000 1.227 126 A HN 1.645 nan 8.150 nan 0.000 0.498 127 G N -1.107 107.693 108.800 -0.001 0.000 2.574 127 G HA2 0.464 4.424 3.960 -0.001 0.000 0.248 127 G HA3 0.464 4.424 3.960 -0.001 0.000 0.248 127 G C -0.767 174.235 174.900 0.170 0.000 1.422 127 G CA -0.766 44.337 45.100 0.006 0.000 1.051 127 G HN 0.590 nan 8.290 nan 0.000 0.560 128 W N 0.353 121.620 121.300 -0.055 0.000 2.251 128 W HA 0.448 5.108 4.660 -0.001 0.000 0.327 128 W C 0.039 176.494 176.519 -0.107 0.000 1.361 128 W CA -0.628 56.678 57.345 -0.065 0.000 1.234 128 W CB -0.523 28.903 29.460 -0.056 0.000 1.212 128 W HN 0.040 nan 8.180 nan 0.000 0.557 129 L N 3.648 124.948 121.223 0.128 0.000 2.317 129 L HA 0.583 4.923 4.340 -0.001 0.000 0.281 129 L C -0.067 176.705 176.870 -0.165 0.000 1.024 129 L CA -1.145 53.681 54.840 -0.025 0.000 0.810 129 L CB 1.202 43.320 42.059 0.098 0.000 1.240 129 L HN -0.046 nan 8.230 nan 0.000 0.427 130 V N 2.643 122.240 119.914 -0.528 0.000 2.628 130 V HA 0.522 4.642 4.120 -0.001 0.000 0.306 130 V C -0.939 174.810 176.094 -0.574 0.000 1.045 130 V CA -0.650 61.379 62.300 -0.451 0.000 0.905 130 V CB 1.687 33.110 31.823 -0.668 0.000 0.997 130 V HN 0.480 nan 8.190 nan 0.000 0.436 131 Y N 2.039 122.310 120.300 -0.049 0.000 2.581 131 Y HA 0.669 5.218 4.550 -0.001 0.000 0.345 131 Y C 0.013 176.027 175.900 0.190 0.000 1.036 131 Y CA -0.968 57.174 58.100 0.070 0.000 1.042 131 Y CB 1.944 40.427 38.460 0.039 0.000 1.289 131 Y HN 0.470 nan 8.280 nan 0.000 0.471 132 R N 1.199 121.952 120.500 0.422 0.000 2.494 132 R HA 0.510 4.849 4.340 -0.001 0.000 0.305 132 R C -1.304 175.213 176.300 0.361 0.000 0.959 132 R CA -0.564 55.736 56.100 0.334 0.000 0.864 132 R CB 1.375 31.804 30.300 0.215 0.000 1.159 132 R HN 0.926 nan 8.270 nan 0.000 0.446 133 C N 7.291 126.728 119.300 0.229 0.000 2.610 133 C HA 0.210 4.670 4.460 -0.001 0.000 0.382 133 C C 1.711 176.668 174.990 -0.055 0.000 1.287 133 C CA -0.509 58.444 59.018 -0.108 0.000 1.640 133 C CB -1.403 26.227 27.740 -0.184 0.000 2.335 133 C HN 0.943 nan 8.230 nan 0.000 0.577 134 L N 3.031 124.208 121.223 -0.077 0.000 2.034 134 L HA 0.183 4.523 4.340 -0.001 0.000 0.203 134 L C 1.062 177.887 176.870 -0.076 0.000 1.074 134 L CA 1.214 56.036 54.840 -0.030 0.000 0.748 134 L CB -0.295 41.768 42.059 0.008 0.000 0.905 134 L HN 0.623 nan 8.230 nan 0.000 0.439 135 D N -1.016 119.302 120.400 -0.136 0.000 2.350 135 D HA 0.498 5.137 4.640 -0.001 0.000 0.238 135 D C -0.935 175.234 176.300 -0.219 0.000 0.989 135 D CA -0.284 53.630 54.000 -0.144 0.000 0.921 135 D CB 2.620 43.351 40.800 -0.115 0.000 1.297 135 D HN -0.108 nan 8.370 nan 0.000 0.490 136 V N -1.110 118.673 119.914 -0.220 0.000 3.102 136 V HA 0.764 4.883 4.120 -0.001 0.000 0.312 136 V C -2.635 173.267 176.094 -0.321 0.000 1.135 136 V CA -2.021 60.053 62.300 -0.376 0.000 1.022 136 V CB 1.635 33.390 31.823 -0.112 0.000 1.056 136 V HN 0.463 nan 8.190 nan 0.000 0.436 137 P HA 0.172 nan 4.420 nan 0.000 0.269 137 P C -0.340 177.001 177.300 0.068 0.000 1.215 137 P CA 0.271 63.269 63.100 -0.169 0.000 0.780 137 P CB 0.898 32.493 31.700 -0.174 0.000 0.898 138 D N 0.138 120.569 120.400 0.052 0.000 2.120 138 D HA -0.137 4.503 4.640 -0.001 0.000 0.191 138 D C 0.565 177.044 176.300 0.298 0.000 0.994 138 D CA 1.873 55.932 54.000 0.099 0.000 0.838 138 D CB -1.342 39.484 40.800 0.042 0.000 0.976 138 D HN 0.523 nan 8.370 nan 0.000 0.447 139 T N -1.212 113.460 114.554 0.197 0.000 2.871 139 T HA 0.455 4.804 4.350 -0.001 0.000 0.296 139 T C 0.386 175.169 174.700 0.138 0.000 0.998 139 T CA 0.070 62.275 62.100 0.176 0.000 1.162 139 T CB 0.796 69.710 68.868 0.077 0.000 0.947 139 T HN 0.332 nan 8.240 nan 0.000 0.536 140 G N 2.873 111.685 108.800 0.020 0.000 2.368 140 G HA2 0.462 4.421 3.960 -0.001 0.000 0.293 140 G HA3 0.462 4.421 3.960 -0.001 0.000 0.293 140 G C -1.345 173.059 174.900 -0.827 0.000 1.467 140 G CA -1.188 43.595 45.100 -0.529 0.000 0.804 140 G HN 0.670 nan 8.290 nan 0.000 0.535 141 M N 1.234 120.345 119.600 -0.814 0.000 2.047 141 M HA 0.276 4.755 4.480 -0.001 0.000 0.342 141 M C 1.323 177.263 176.300 -0.601 0.000 1.058 141 M CA -1.235 53.740 55.300 -0.542 0.000 0.991 141 M CB -0.243 32.186 32.600 -0.285 0.000 1.474 141 M HN 0.651 nan 8.290 nan 0.000 0.419 142 c N 3.063 121.418 118.600 -0.409 0.000 2.370 142 c HA -0.169 4.400 4.570 -0.001 0.000 0.311 142 c C 1.575 175.675 174.090 0.017 0.000 1.407 142 c CA 1.612 57.962 56.329 0.035 0.000 1.807 142 c CB -1.580 41.132 42.510 0.337 0.000 1.782 142 c HN 1.077 nan 8.230 nan 0.000 0.565 143 S N -0.945 114.712 115.700 -0.071 0.000 3.581 143 S HA -0.255 4.215 4.470 -0.001 0.000 0.354 143 S C -0.163 174.442 174.600 0.008 0.000 1.059 143 S CA 1.201 59.378 58.200 -0.038 0.000 1.060 143 S CB -2.953 60.224 63.200 -0.039 0.000 0.908 143 S HN 1.607 nan 8.310 nan 0.000 0.475 144 I N -5.235 115.348 120.570 0.021 0.000 2.617 144 I HA 0.640 4.810 4.170 -0.001 0.000 0.269 144 I C 0.646 176.783 176.117 0.035 0.000 1.315 144 I CA -0.676 60.643 61.300 0.032 0.000 1.162 144 I CB 0.503 38.532 38.000 0.049 0.000 1.451 144 I HN 1.176 nan 8.210 nan 0.000 0.454 145 A N 5.045 127.878 122.820 0.021 0.000 5.175 145 A HA -0.330 3.990 4.320 -0.001 0.000 0.332 145 A C 1.484 179.083 177.584 0.026 0.000 1.800 145 A CA 2.939 54.989 52.037 0.021 0.000 0.707 145 A CB -2.215 16.799 19.000 0.025 0.000 1.405 145 A HN 1.734 nan 8.150 nan 0.000 0.388 146 S N -1.133 114.590 115.700 0.038 0.000 2.885 146 S HA 0.555 5.025 4.470 -0.001 0.000 0.172 146 S C 1.042 175.694 174.600 0.087 0.000 0.703 146 S CA 0.767 58.997 58.200 0.050 0.000 0.820 146 S CB -0.729 62.496 63.200 0.041 0.000 0.766 146 S HN 1.910 nan 8.310 nan 0.000 0.605 147 L N 2.512 123.785 121.223 0.083 0.000 3.851 147 L HA -0.139 4.200 4.340 -0.001 0.000 0.438 147 L C -0.201 176.782 176.870 0.188 0.000 1.171 147 L CA 0.460 55.363 54.840 0.105 0.000 0.895 147 L CB -2.489 39.633 42.059 0.106 0.000 1.800 147 L HN 0.753 nan 8.230 nan 0.000 0.960 148 T N -3.878 110.784 114.554 0.181 0.000 2.824 148 T HA 0.739 5.089 4.350 -0.001 0.000 0.280 148 T C -0.177 174.633 174.700 0.183 0.000 0.995 148 T CA -0.002 62.271 62.100 0.288 0.000 1.009 148 T CB 3.194 72.193 68.868 0.220 0.000 0.955 148 T HN 0.369 nan 8.240 nan 0.000 0.452 149 D N 1.425 121.945 120.400 0.200 0.000 5.468 149 D HA 0.140 4.780 4.640 -0.001 0.000 0.358 149 D C 0.002 176.279 176.300 -0.038 0.000 1.900 149 D CA -0.355 53.687 54.000 0.070 0.000 1.041 149 D CB -0.086 40.718 40.800 0.007 0.000 1.603 149 D HN 0.431 nan 8.370 nan 0.000 0.705 150 K N -0.286 120.036 120.400 -0.130 0.000 2.831 150 K HA 0.371 4.691 4.320 -0.001 0.000 0.251 150 K C -0.565 175.856 176.600 -0.299 0.000 1.221 150 K CA 0.294 56.456 56.287 -0.209 0.000 0.976 150 K CB 0.121 32.554 32.500 -0.111 0.000 1.745 150 K HN 0.205 nan 8.250 nan 0.000 0.414 151 D N 1.820 122.104 120.400 -0.193 0.000 2.994 151 D HA 0.032 4.672 4.640 -0.001 0.000 0.240 151 D C 0.224 176.431 176.300 -0.155 0.000 1.195 151 D CA 0.282 54.174 54.000 -0.180 0.000 0.957 151 D CB 0.676 41.405 40.800 -0.119 0.000 1.105 151 D HN 0.411 nan 8.370 nan 0.000 0.477 152 E N -0.517 119.563 120.200 -0.201 0.000 3.596 152 E HA -0.067 4.282 4.350 -0.001 0.000 0.188 152 E C 1.298 177.821 176.600 -0.129 0.000 1.232 152 E CA -0.294 56.027 56.400 -0.131 0.000 1.460 152 E CB -0.181 29.467 29.700 -0.087 0.000 1.513 152 E HN 0.162 nan 8.360 nan 0.000 0.530 153 c N 2.137 120.633 118.600 -0.172 0.000 2.434 153 c HA 0.040 4.609 4.570 -0.001 0.000 0.298 153 c C 1.899 175.928 174.090 -0.103 0.000 1.495 153 c CA 0.472 56.761 56.329 -0.067 0.000 1.756 153 c CB -1.349 41.202 42.510 0.068 0.000 1.647 153 c HN 0.449 nan 8.230 nan 0.000 0.579 154 L N -0.105 121.006 121.223 -0.186 0.000 2.388 154 L HA 0.178 4.518 4.340 -0.001 0.000 0.209 154 L C 2.141 178.958 176.870 -0.087 0.000 1.061 154 L CA 0.928 55.679 54.840 -0.148 0.000 0.834 154 L CB -1.552 40.378 42.059 -0.216 0.000 1.029 154 L HN 0.134 nan 8.230 nan 0.000 0.473 155 K N 1.701 122.048 120.400 -0.088 0.000 2.665 155 K HA -0.043 4.276 4.320 -0.001 0.000 0.196 155 K C 0.474 177.054 176.600 -0.032 0.000 1.021 155 K CA 0.631 56.884 56.287 -0.056 0.000 1.066 155 K CB -0.366 32.100 32.500 -0.057 0.000 0.849 155 K HN 0.336 nan 8.250 nan 0.000 0.500 156 L N -5.736 115.472 121.223 -0.025 0.000 3.794 156 L HA 0.464 4.803 4.340 -0.001 0.000 0.364 156 L C 0.370 177.245 176.870 0.008 0.000 1.297 156 L CA -0.008 54.830 54.840 -0.004 0.000 1.130 156 L CB -0.098 41.962 42.059 0.002 0.000 1.442 156 L HN -0.038 nan 8.230 nan 0.000 0.616 157 G N 0.040 108.843 108.800 0.004 0.000 2.372 157 G HA2 0.054 4.013 3.960 -0.001 0.000 0.297 157 G HA3 0.054 4.013 3.960 -0.001 0.000 0.297 157 G C 0.355 175.280 174.900 0.041 0.000 1.005 157 G CA 0.216 45.328 45.100 0.020 0.000 1.173 157 G HN 1.048 nan 8.290 nan 0.000 0.511 158 G N -0.187 108.646 108.800 0.055 0.000 2.416 158 G HA2 0.633 4.593 3.960 -0.001 0.000 0.324 158 G HA3 0.633 4.593 3.960 -0.001 0.000 0.324 158 G C 0.097 175.086 174.900 0.149 0.000 1.194 158 G CA -0.491 44.667 45.100 0.097 0.000 0.922 158 G HN 0.544 nan 8.290 nan 0.000 0.467 159 K N 1.225 121.707 120.400 0.137 0.000 2.559 159 K HA 0.067 4.386 4.320 -0.001 0.000 0.279 159 K C -0.686 176.077 176.600 0.271 0.000 0.967 159 K CA -0.138 56.243 56.287 0.157 0.000 1.000 159 K CB 0.354 32.913 32.500 0.099 0.000 0.890 159 K HN 0.558 nan 8.250 nan 0.000 0.501 160 W N 4.131 125.433 121.300 0.003 0.000 2.756 160 W HA 0.287 4.946 4.660 -0.001 0.000 0.333 160 W C -1.359 175.158 176.519 -0.004 0.000 1.025 160 W CA -0.574 56.766 57.345 -0.007 0.000 1.246 160 W CB 1.814 31.261 29.460 -0.021 0.000 1.358 160 W HN 0.460 nan 8.180 nan 0.000 0.444 161 T N 7.129 121.429 114.554 -0.423 0.000 2.893 161 T HA 0.273 4.623 4.350 -0.001 0.000 0.324 161 T C -2.079 172.307 174.700 -0.522 0.000 1.082 161 T CA -0.921 60.985 62.100 -0.322 0.000 0.983 161 T CB 1.699 70.442 68.868 -0.209 0.000 1.005 161 T HN 0.110 nan 8.240 nan 0.000 0.475 162 P HA 0.147 nan 4.420 nan 0.000 0.310 162 P C 0.761 177.977 177.300 -0.140 0.000 1.309 162 P CA -0.122 62.843 63.100 -0.224 0.000 0.753 162 P CB 0.501 32.175 31.700 -0.042 0.000 1.491 163 S N -3.437 112.237 115.700 -0.044 0.000 3.102 163 S HA 0.197 4.666 4.470 -0.001 0.000 0.265 163 S C 1.056 175.682 174.600 0.043 0.000 1.072 163 S CA 0.243 58.432 58.200 -0.020 0.000 0.946 163 S CB -0.869 62.306 63.200 -0.042 0.000 0.901 163 S HN 0.392 nan 8.310 nan 0.000 0.437 164 A N 3.551 126.414 122.820 0.072 0.000 3.004 164 A HA 0.329 4.648 4.320 -0.001 0.000 0.254 164 A C 0.684 178.414 177.584 0.243 0.000 1.857 164 A CA -0.347 51.761 52.037 0.118 0.000 1.460 164 A CB -1.082 17.981 19.000 0.105 0.000 0.963 164 A HN 0.486 nan 8.150 nan 0.000 0.624 165 R N 0.267 120.892 120.500 0.208 0.000 2.411 165 R HA -0.114 4.225 4.340 -0.001 0.000 0.283 165 R C 0.560 177.049 176.300 0.315 0.000 0.968 165 R CA 0.934 57.178 56.100 0.240 0.000 1.070 165 R CB 0.089 30.433 30.300 0.074 0.000 0.833 165 R HN 0.533 nan 8.270 nan 0.000 0.431 166 S N 1.563 117.333 115.700 0.117 0.000 2.481 166 S HA 0.113 4.582 4.470 -0.001 0.000 0.276 166 S C 0.858 175.641 174.600 0.304 0.000 1.247 166 S CA -0.395 57.800 58.200 -0.007 0.000 1.053 166 S CB 0.654 63.802 63.200 -0.087 0.000 0.925 166 S HN 0.614 nan 8.310 nan 0.000 0.491 167 M N 4.412 124.211 119.600 0.331 0.000 2.379 167 M HA 0.167 4.646 4.480 -0.001 0.000 0.265 167 M C 0.326 176.868 176.300 0.403 0.000 1.095 167 M CA 0.332 55.827 55.300 0.325 0.000 1.075 167 M CB 0.574 33.272 32.600 0.163 0.000 1.443 167 M HN 0.658 nan 8.290 nan 0.000 0.519 168 T N 1.793 116.545 114.554 0.331 0.000 2.890 168 T HA 0.514 4.864 4.350 -0.001 0.000 0.295 168 T C -2.891 171.671 174.700 -0.229 0.000 0.993 168 T CA -1.713 60.423 62.100 0.059 0.000 0.979 168 T CB 1.551 70.437 68.868 0.031 0.000 0.967 168 T HN -0.065 nan 8.240 nan 0.000 0.441 169 P HA 0.251 nan 4.420 nan 0.000 0.268 169 P C -2.462 174.331 177.300 -0.846 0.000 1.204 169 P CA -0.988 61.351 63.100 -1.269 0.000 0.768 169 P CB 0.051 30.876 31.700 -1.458 0.000 0.842 170 P HA 0.094 nan 4.420 nan 0.000 0.276 170 P C -0.629 176.218 177.300 -0.756 0.000 1.230 170 P CA 0.048 62.609 63.100 -0.899 0.000 0.776 170 P CB 1.035 31.923 31.700 -1.353 0.000 0.888 171 E N 1.347 121.328 120.200 -0.364 0.000 2.378 171 E HA 0.604 4.953 4.350 -0.001 0.000 0.265 171 E C 0.095 176.678 176.600 -0.029 0.000 0.932 171 E CA -1.040 55.260 56.400 -0.166 0.000 0.795 171 E CB 1.236 30.844 29.700 -0.152 0.000 1.296 171 E HN 0.601 nan 8.360 nan 0.000 0.438 172 G N 0.947 109.738 108.800 -0.015 0.000 2.697 172 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.240 172 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.240 172 G C -0.065 174.740 174.900 -0.159 0.000 1.346 172 G CA 0.085 45.136 45.100 -0.081 0.000 0.887 172 G HN 0.589 nan 8.290 nan 0.000 0.569 173 R N 0.898 121.231 120.500 -0.279 0.000 2.552 173 R HA 0.449 4.789 4.340 -0.001 0.000 0.314 173 R C 1.502 177.772 176.300 -0.050 0.000 1.041 173 R CA 0.593 56.420 56.100 -0.455 0.000 1.076 173 R CB 0.089 30.034 30.300 -0.592 0.000 1.290 173 R HN 1.993 nan 8.270 nan 0.000 0.563 174 G N 2.314 111.140 108.800 0.042 0.000 2.591 174 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.278 174 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.278 174 G C -0.162 174.773 174.900 0.057 0.000 1.293 174 G CA 0.277 45.432 45.100 0.092 0.000 0.930 174 G HN 0.497 nan 8.290 nan 0.000 0.562 175 D N -0.671 119.770 120.400 0.069 0.000 2.425 175 D HA 0.572 5.211 4.640 -0.001 0.000 0.274 175 D C 1.792 178.121 176.300 0.047 0.000 1.242 175 D CA 0.666 54.695 54.000 0.048 0.000 1.060 175 D CB -0.326 40.501 40.800 0.045 0.000 1.112 175 D HN 1.333 nan 8.370 nan 0.000 0.561 176 A N -1.201 121.640 122.820 0.034 0.000 2.285 176 A HA -0.169 4.151 4.320 -0.001 0.000 0.214 176 A C 1.396 178.997 177.584 0.029 0.000 1.188 176 A CA 1.312 53.366 52.037 0.028 0.000 0.707 176 A CB -0.745 18.265 19.000 0.016 0.000 0.771 176 A HN 0.595 nan 8.150 nan 0.000 0.488 177 E N -2.444 117.783 120.200 0.044 0.000 2.714 177 E HA 0.310 4.659 4.350 -0.001 0.000 0.219 177 E C 0.915 177.570 176.600 0.091 0.000 0.979 177 E CA 0.189 56.617 56.400 0.047 0.000 1.092 177 E CB 0.377 30.097 29.700 0.033 0.000 1.049 177 E HN 0.634 nan 8.360 nan 0.000 0.487 178 G N 2.432 111.305 108.800 0.123 0.000 2.175 178 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.265 178 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.265 178 G C 0.560 175.593 174.900 0.221 0.000 0.979 178 G CA 0.919 46.142 45.100 0.206 0.000 0.663 178 G HN 0.357 nan 8.290 nan 0.000 0.533 179 T N -0.955 113.695 114.554 0.159 0.000 2.884 179 T HA 0.661 5.011 4.350 -0.001 0.000 0.298 179 T C 0.181 174.984 174.700 0.172 0.000 0.998 179 T CA -0.275 61.923 62.100 0.163 0.000 1.124 179 T CB 1.908 70.841 68.868 0.108 0.000 0.931 179 T HN 0.600 nan 8.240 nan 0.000 0.531 180 I N 1.839 122.539 120.570 0.217 0.000 2.619 180 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 180 I C -0.341 175.912 176.117 0.228 0.000 1.100 180 I CA -0.814 60.608 61.300 0.202 0.000 1.043 180 I CB 2.563 40.688 38.000 0.208 0.000 1.239 180 I HN 0.710 nan 8.210 nan 0.000 0.420 181 E N 6.218 126.520 120.200 0.170 0.000 2.331 181 E HA 0.269 4.618 4.350 -0.001 0.000 0.243 181 E C -1.966 174.729 176.600 0.159 0.000 0.925 181 E CA -1.422 55.080 56.400 0.169 0.000 0.760 181 E CB 1.742 31.508 29.700 0.110 0.000 1.254 181 E HN 0.398 nan 8.360 nan 0.000 0.419 182 P HA -0.097 nan 4.420 nan 0.000 0.214 182 P C 0.835 178.220 177.300 0.142 0.000 1.163 182 P CA 1.431 64.629 63.100 0.164 0.000 0.883 182 P CB 0.278 32.120 31.700 0.237 0.000 0.788 183 G N -1.200 107.704 108.800 0.173 0.000 2.198 183 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.156 183 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.156 183 G C -0.021 174.976 174.900 0.162 0.000 1.012 183 G CA 0.226 45.408 45.100 0.136 0.000 0.692 183 G HN 0.486 nan 8.290 nan 0.000 0.492 184 D N -0.061 120.484 120.400 0.242 0.000 2.491 184 D HA 0.449 5.088 4.640 -0.001 0.000 0.228 184 D C 1.607 178.110 176.300 0.338 0.000 1.183 184 D CA 0.031 54.203 54.000 0.288 0.000 0.827 184 D CB -0.197 40.810 40.800 0.345 0.000 0.989 184 D HN 1.427 nan 8.370 nan 0.000 0.494 185 G N -0.616 108.311 108.800 0.212 0.000 2.136 185 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 185 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 185 G C -0.504 174.374 174.900 -0.037 0.000 0.989 185 G CA 0.000 45.145 45.100 0.074 0.000 0.682 185 G HN 0.400 nan 8.290 nan 0.000 0.522 186 Y N -1.337 119.000 120.300 0.061 0.000 2.446 186 Y HA 0.657 5.207 4.550 -0.001 0.000 0.345 186 Y C 0.209 176.031 175.900 -0.129 0.000 0.984 186 Y CA -1.044 57.019 58.100 -0.061 0.000 1.058 186 Y CB 2.540 41.024 38.460 0.039 0.000 1.220 186 Y HN 0.119 nan 8.280 nan 0.000 0.455 187 V N 2.293 122.088 119.914 -0.197 0.000 2.656 187 V HA 0.455 4.574 4.120 -0.001 0.000 0.307 187 V C -1.369 174.552 176.094 -0.288 0.000 1.051 187 V CA -1.137 61.093 62.300 -0.116 0.000 0.893 187 V CB 1.523 33.327 31.823 -0.032 0.000 0.999 187 V HN 0.738 nan 8.190 nan 0.000 0.426 188 W N 1.349 122.718 121.300 0.115 0.000 2.902 188 W HA 0.717 5.376 4.660 -0.001 0.000 0.346 188 W C -0.226 176.395 176.519 0.170 0.000 1.139 188 W CA -0.633 56.788 57.345 0.127 0.000 1.139 188 W CB 1.276 30.772 29.460 0.060 0.000 1.439 188 W HN 0.485 nan 8.180 nan 0.000 0.558 189 E N 1.399 121.883 120.200 0.474 0.000 2.199 189 E HA 0.193 4.543 4.350 -0.001 0.000 0.265 189 E C -1.599 175.238 176.600 0.395 0.000 0.882 189 E CA -1.010 55.601 56.400 0.351 0.000 0.759 189 E CB 1.376 31.209 29.700 0.221 0.000 1.148 189 E HN 0.487 nan 8.360 nan 0.000 0.412 190 Y N 5.370 125.816 120.300 0.244 0.000 2.442 190 Y HA 0.097 4.646 4.550 -0.001 0.000 0.330 190 Y C -0.100 175.800 175.900 -0.000 0.000 1.129 190 Y CA 0.409 58.526 58.100 0.029 0.000 1.365 190 Y CB 0.496 38.968 38.460 0.019 0.000 1.233 190 Y HN 0.634 nan 8.280 nan 0.000 0.529 191 L N 5.745 126.434 121.223 -0.889 0.000 2.630 191 L HA 0.321 4.661 4.340 -0.001 0.000 0.180 191 L C -0.350 176.205 176.870 -0.525 0.000 1.221 191 L CA 0.128 54.698 54.840 -0.451 0.000 0.853 191 L CB -0.017 42.036 42.059 -0.009 0.000 1.172 191 L HN 0.692 nan 8.230 nan 0.000 0.508 192 F N -2.091 117.427 119.950 -0.720 0.000 3.169 192 F HA 0.565 5.092 4.527 -0.001 0.000 0.325 192 F C -1.126 174.696 175.800 0.036 0.000 1.175 192 F CA -1.145 56.740 58.000 -0.192 0.000 0.887 192 F CB 1.524 40.644 39.000 0.200 0.000 1.457 192 F HN -0.166 nan 8.300 nan 0.000 0.496 193 E N 1.053 121.411 120.200 0.263 0.000 2.266 193 E HA 0.605 4.954 4.350 -0.001 0.000 0.268 193 E C -1.774 174.947 176.600 0.203 0.000 0.879 193 E CA -0.877 55.587 56.400 0.107 0.000 0.762 193 E CB 2.307 32.107 29.700 0.167 0.000 1.199 193 E HN 0.673 nan 8.360 nan 0.000 0.422 194 I N 4.998 125.585 120.570 0.029 0.000 2.336 194 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 194 I C -2.172 173.760 176.117 -0.308 0.000 0.991 194 I CA -2.406 58.858 61.300 -0.060 0.000 1.227 194 I CB 1.455 39.432 38.000 -0.037 0.000 1.366 194 I HN 0.363 nan 8.210 nan 0.000 0.466 195 P HA 0.127 nan 4.420 nan 0.000 0.271 195 P C -2.074 175.000 177.300 -0.376 0.000 1.216 195 P CA -1.075 61.774 63.100 -0.418 0.000 0.776 195 P CB 0.257 31.648 31.700 -0.514 0.000 0.881 196 P HA -0.264 nan 4.420 nan 0.000 0.216 196 P C 0.875 178.026 177.300 -0.248 0.000 1.154 196 P CA 1.742 64.674 63.100 -0.279 0.000 0.865 196 P CB -0.224 31.373 31.700 -0.172 0.000 0.789 197 D N -1.402 118.876 120.400 -0.203 0.000 2.144 197 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 197 D C 1.614 177.823 176.300 -0.152 0.000 0.984 197 D CA 0.942 54.854 54.000 -0.147 0.000 0.834 197 D CB -1.250 39.480 40.800 -0.118 0.000 0.955 197 D HN 0.010 nan 8.370 nan 0.000 0.465 198 V N 0.227 120.017 119.914 -0.207 0.000 2.453 198 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 198 V C 2.597 178.566 176.094 -0.209 0.000 1.048 198 V CA 1.677 63.884 62.300 -0.154 0.000 1.049 198 V CB -0.576 31.165 31.823 -0.137 0.000 0.672 198 V HN 0.255 nan 8.190 nan 0.000 0.457 199 S N 0.048 115.495 115.700 -0.423 0.000 2.359 199 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 199 S C 1.874 176.303 174.600 -0.285 0.000 1.035 199 S CA 1.805 59.595 58.200 -0.683 0.000 1.018 199 S CB -0.302 62.098 63.200 -1.333 0.000 0.876 199 S HN 0.495 nan 8.310 nan 0.000 0.448 200 I N 1.600 122.060 120.570 -0.184 0.000 2.163 200 I HA -0.194 3.976 4.170 -0.001 0.000 0.240 200 I C 1.775 177.892 176.117 0.001 0.000 1.081 200 I CA 1.348 62.618 61.300 -0.050 0.000 1.353 200 I CB -0.437 37.538 38.000 -0.042 0.000 1.054 200 I HN 0.338 nan 8.210 nan 0.000 0.407 201 N N -0.332 118.363 118.700 -0.008 0.000 2.424 201 N HA 0.020 4.759 4.740 -0.001 0.000 0.178 201 N C 1.572 177.119 175.510 0.062 0.000 1.060 201 N CA 0.180 53.255 53.050 0.042 0.000 0.901 201 N CB 0.385 38.899 38.487 0.045 0.000 0.979 201 N HN 0.227 nan 8.380 nan 0.000 0.451 202 R N -0.190 120.332 120.500 0.037 0.000 2.310 202 R HA 0.260 4.599 4.340 -0.001 0.000 0.199 202 R C 0.547 176.895 176.300 0.081 0.000 0.891 202 R CA 0.083 56.216 56.100 0.055 0.000 1.060 202 R CB -0.294 30.034 30.300 0.047 0.000 1.188 202 R HN 0.088 nan 8.270 nan 0.000 0.607 203 C N 1.820 121.168 119.300 0.081 0.000 2.480 203 C HA 0.617 5.076 4.460 -0.001 0.000 0.358 203 C C 1.305 176.418 174.990 0.205 0.000 1.309 203 C CA -0.284 58.836 59.018 0.171 0.000 2.465 203 C CB 1.306 29.170 27.740 0.206 0.000 2.379 203 C HN 0.573 nan 8.230 nan 0.000 0.642 204 T N -1.987 112.716 114.554 0.249 0.000 2.696 204 T HA 0.262 4.612 4.350 -0.001 0.000 0.291 204 T C 0.642 175.453 174.700 0.184 0.000 1.095 204 T CA -0.494 61.729 62.100 0.204 0.000 1.026 204 T CB 0.896 69.871 68.868 0.179 0.000 1.390 204 T HN 0.749 nan 8.240 nan 0.000 0.513 205 N N -0.115 118.660 118.700 0.124 0.000 2.453 205 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 205 N C 0.830 176.321 175.510 -0.032 0.000 1.041 205 N CA 1.034 54.130 53.050 0.077 0.000 0.900 205 N CB 0.073 38.615 38.487 0.091 0.000 0.961 205 N HN 0.579 nan 8.380 nan 0.000 0.443 206 E N -0.788 119.372 120.200 -0.067 0.000 2.244 206 E HA 0.066 4.416 4.350 -0.001 0.000 0.196 206 E C -0.212 176.155 176.600 -0.387 0.000 0.939 206 E CA 0.534 56.755 56.400 -0.299 0.000 0.884 206 E CB 0.151 29.615 29.700 -0.393 0.000 0.850 206 E HN 0.312 nan 8.360 nan 0.000 0.481 207 Y N 0.160 120.502 120.300 0.069 0.000 2.536 207 Y HA 0.446 4.996 4.550 -0.001 0.000 0.347 207 Y C 0.285 176.269 175.900 0.139 0.000 1.000 207 Y CA -1.336 56.814 58.100 0.083 0.000 1.051 207 Y CB 1.607 40.103 38.460 0.059 0.000 1.259 207 Y HN -0.151 nan 8.280 nan 0.000 0.468 208 I N -0.628 120.148 120.570 0.342 0.000 2.603 208 I HA 0.785 4.955 4.170 -0.001 0.000 0.300 208 I C -1.023 175.225 176.117 0.217 0.000 1.017 208 I CA -1.262 60.227 61.300 0.315 0.000 1.098 208 I CB 1.661 39.873 38.000 0.353 0.000 1.279 208 I HN 0.208 nan 8.210 nan 0.000 0.437 209 V N 5.113 125.139 119.914 0.187 0.000 2.649 209 V HA 0.310 4.430 4.120 -0.001 0.000 0.292 209 V C 0.173 176.305 176.094 0.064 0.000 1.055 209 V CA -0.367 61.969 62.300 0.060 0.000 1.023 209 V CB 1.530 33.399 31.823 0.076 0.000 0.992 209 V HN 0.558 nan 8.190 nan 0.000 0.480 210 V N 6.335 126.094 119.914 -0.258 0.000 2.483 210 V HA 0.378 4.497 4.120 -0.001 0.000 0.297 210 V C -2.201 173.350 176.094 -0.905 0.000 1.027 210 V CA -1.744 60.246 62.300 -0.516 0.000 0.855 210 V CB 1.917 33.468 31.823 -0.452 0.000 0.995 210 V HN 0.779 nan 8.190 nan 0.000 0.424 211 P HA -0.014 nan 4.420 nan 0.000 0.267 211 P C -0.628 176.073 177.300 -0.999 0.000 1.200 211 P CA -0.128 62.134 63.100 -1.396 0.000 0.772 211 P CB 0.663 31.017 31.700 -2.243 0.000 0.855 212 W N 3.193 124.122 121.300 -0.618 0.000 2.150 212 W HA 0.176 4.835 4.660 -0.001 0.000 0.341 212 W C -1.179 175.120 176.519 -0.367 0.000 1.276 212 W CA -1.677 55.398 57.345 -0.449 0.000 1.238 212 W CB -0.836 28.397 29.460 -0.377 0.000 1.128 212 W HN 0.434 nan 8.180 nan 0.000 0.581 213 P HA -0.286 nan 4.420 nan 0.000 0.216 213 P C 1.313 178.595 177.300 -0.030 0.000 1.150 213 P CA 1.921 65.031 63.100 0.016 0.000 0.843 213 P CB 0.162 31.946 31.700 0.140 0.000 0.787 214 E N 0.206 120.416 120.200 0.018 0.000 2.028 214 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 214 E C 1.996 178.540 176.600 -0.092 0.000 0.988 214 E CA 1.222 57.603 56.400 -0.031 0.000 0.799 214 E CB -0.250 29.455 29.700 0.008 0.000 0.755 214 E HN 0.366 nan 8.360 nan 0.000 0.447 215 E N 0.360 120.526 120.200 -0.056 0.000 2.338 215 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 215 E C 2.060 178.552 176.600 -0.180 0.000 1.007 215 E CA 0.558 56.919 56.400 -0.066 0.000 0.849 215 E CB -0.091 29.616 29.700 0.011 0.000 0.774 215 E HN 0.243 nan 8.360 nan 0.000 0.506 216 L N 1.298 122.320 121.223 -0.334 0.000 2.162 216 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 216 L C 2.279 178.827 176.870 -0.537 0.000 1.086 216 L CA 1.666 56.227 54.840 -0.466 0.000 0.778 216 L CB -0.327 41.383 42.059 -0.581 0.000 0.928 216 L HN -0.039 nan 8.230 nan 0.000 0.446 217 K N -0.517 119.488 120.400 -0.659 0.000 2.148 217 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 217 K C 1.827 178.112 176.600 -0.525 0.000 1.050 217 K CA 1.473 57.159 56.287 -1.002 0.000 0.942 217 K CB 0.075 32.177 32.500 -0.664 0.000 0.724 217 K HN 0.451 nan 8.250 nan 0.000 0.446 218 E N -0.416 119.610 120.200 -0.291 0.000 2.158 218 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 218 E C 0.091 176.632 176.600 -0.098 0.000 0.982 218 E CA 0.610 56.914 56.400 -0.160 0.000 0.823 218 E CB 0.306 29.952 29.700 -0.089 0.000 0.766 218 E HN 0.132 nan 8.360 nan 0.000 0.468 219 D N -0.793 119.574 120.400 -0.055 0.000 2.735 219 D HA 0.132 4.772 4.640 -0.001 0.000 0.291 219 D C -2.207 174.174 176.300 0.135 0.000 1.205 219 D CA -2.011 52.015 54.000 0.044 0.000 0.777 219 D CB 0.861 41.723 40.800 0.102 0.000 1.234 219 D HN -0.198 nan 8.370 nan 0.000 0.520 220 P HA -0.156 nan 4.420 nan 0.000 0.215 220 P C 1.592 179.066 177.300 0.289 0.000 1.157 220 P CA 1.829 65.055 63.100 0.210 0.000 0.874 220 P CB 0.061 31.870 31.700 0.182 0.000 0.790 221 T N -2.382 112.276 114.554 0.173 0.000 2.881 221 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 221 T C 1.931 176.688 174.700 0.095 0.000 1.068 221 T CA 0.916 63.099 62.100 0.137 0.000 1.131 221 T CB -0.745 68.166 68.868 0.072 0.000 0.871 221 T HN 0.033 nan 8.240 nan 0.000 0.479 222 R N -0.479 120.056 120.500 0.059 0.000 2.193 222 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 222 R C 0.414 176.514 176.300 -0.332 0.000 1.110 222 R CA 1.041 57.053 56.100 -0.146 0.000 0.988 222 R CB -0.114 30.073 30.300 -0.188 0.000 0.871 222 R HN 0.589 nan 8.270 nan 0.000 0.458 223 W N 0.013 121.381 121.300 0.114 0.000 2.764 223 W HA 0.394 5.054 4.660 -0.001 0.000 0.427 223 W C 0.698 177.416 176.519 0.332 0.000 0.896 223 W CA -0.005 57.460 57.345 0.200 0.000 2.307 223 W CB 0.452 29.980 29.460 0.112 0.000 1.192 223 W HN 0.174 nan 8.180 nan 0.000 0.731 224 G N 0.627 109.639 108.800 0.353 0.000 2.361 224 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.294 224 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.294 224 G C 0.320 175.523 174.900 0.504 0.000 1.004 224 G CA 0.903 46.221 45.100 0.364 0.000 0.870 224 G HN 0.542 nan 8.290 nan 0.000 0.510 225 Y N -0.010 120.488 120.300 0.330 0.000 2.467 225 Y HA 0.128 4.678 4.550 -0.001 0.000 0.250 225 Y C 2.491 178.555 175.900 0.273 0.000 1.155 225 Y CA 0.665 58.960 58.100 0.325 0.000 1.249 225 Y CB 0.388 39.033 38.460 0.310 0.000 1.146 225 Y HN 0.501 nan 8.280 nan 0.000 0.524 226 E N -0.460 119.917 120.200 0.295 0.000 2.118 226 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 226 E C 0.434 177.135 176.600 0.167 0.000 0.992 226 E CA 1.759 58.282 56.400 0.204 0.000 0.804 226 E CB -0.266 29.517 29.700 0.139 0.000 0.741 226 E HN 0.379 nan 8.360 nan 0.000 0.458 227 D N 1.342 121.823 120.400 0.135 0.000 2.336 227 D HA 0.010 4.649 4.640 -0.001 0.000 0.229 227 D C 0.395 176.758 176.300 0.105 0.000 1.061 227 D CA -0.015 54.051 54.000 0.109 0.000 0.875 227 D CB -0.462 40.380 40.800 0.070 0.000 0.904 227 D HN 0.212 nan 8.370 nan 0.000 0.525 228 N N 0.989 119.733 118.700 0.073 0.000 2.479 228 N HA 0.005 4.744 4.740 -0.001 0.000 0.257 228 N C 0.590 176.239 175.510 0.231 0.000 1.232 228 N CA 0.265 53.314 53.050 -0.000 0.000 0.920 228 N CB 0.985 39.241 38.487 -0.386 0.000 1.105 228 N HN 0.054 nan 8.380 nan 0.000 0.444 229 L N 1.139 122.406 121.223 0.074 0.000 2.854 229 L HA 0.011 4.350 4.340 -0.001 0.000 0.249 229 L C 2.202 178.837 176.870 -0.391 0.000 1.091 229 L CA 0.259 55.045 54.840 -0.090 0.000 0.935 229 L CB -0.292 41.720 42.059 -0.079 0.000 1.367 229 L HN 0.662 nan 8.230 nan 0.000 0.524 230 T N -1.842 112.589 114.554 -0.204 0.000 3.052 230 T HA -0.188 4.162 4.350 -0.001 0.000 0.270 230 T C 1.621 176.148 174.700 -0.288 0.000 1.147 230 T CA 0.669 62.639 62.100 -0.216 0.000 1.089 230 T CB -0.505 68.319 68.868 -0.074 0.000 0.875 230 T HN 0.610 nan 8.240 nan 0.000 0.541 231 W N 1.544 122.680 121.300 -0.274 0.000 2.465 231 W HA -0.012 4.648 4.660 -0.001 0.000 0.268 231 W C 1.177 177.504 176.519 -0.320 0.000 1.242 231 W CA 0.391 57.416 57.345 -0.532 0.000 1.248 231 W CB -0.850 27.820 29.460 -1.316 0.000 1.118 231 W HN 0.355 nan 8.180 nan 0.000 0.587 232 Q N 1.167 120.203 119.800 -1.274 0.000 2.561 232 Q HA -0.182 4.157 4.340 -0.001 0.000 0.217 232 Q C 2.236 177.964 176.000 -0.452 0.000 0.980 232 Q CA 1.793 56.952 55.803 -1.073 0.000 0.927 232 Q CB -0.073 28.040 28.738 -1.042 0.000 0.980 232 Q HN 0.657 nan 8.270 nan 0.000 0.525 233 Q N -0.950 118.660 119.800 -0.316 0.000 2.398 233 Q HA -0.048 4.291 4.340 -0.001 0.000 0.238 233 Q C 0.600 176.525 176.000 -0.125 0.000 0.761 233 Q CA 0.744 56.439 55.803 -0.181 0.000 0.960 233 Q CB 0.020 28.661 28.738 -0.162 0.000 1.288 233 Q HN 0.266 nan 8.270 nan 0.000 0.503 234 D N 0.993 121.322 120.400 -0.118 0.000 2.350 234 D HA 0.017 4.656 4.640 -0.001 0.000 0.213 234 D C -0.179 176.101 176.300 -0.032 0.000 1.031 234 D CA 0.550 54.505 54.000 -0.075 0.000 0.861 234 D CB -0.124 40.654 40.800 -0.037 0.000 0.926 234 D HN 0.245 nan 8.370 nan 0.000 0.520 235 D N -0.342 120.034 120.400 -0.040 0.000 2.735 235 D HA -0.290 4.350 4.640 -0.001 0.000 0.235 235 D C -0.677 175.693 176.300 0.115 0.000 1.175 235 D CA 0.379 54.397 54.000 0.031 0.000 0.683 235 D CB -1.579 39.292 40.800 0.119 0.000 1.008 235 D HN 0.224 nan 8.370 nan 0.000 0.416 236 F N -2.615 117.485 119.950 0.250 0.000 3.034 236 F HA -0.207 4.320 4.527 -0.001 0.000 0.286 236 F C 1.757 177.582 175.800 0.043 0.000 0.804 236 F CA 0.877 58.955 58.000 0.129 0.000 1.161 236 F CB -1.731 37.287 39.000 0.031 0.000 1.317 236 F HN 0.370 nan 8.300 nan 0.000 0.453 237 G N 0.387 109.297 108.800 0.184 0.000 3.455 237 G HA2 0.264 4.224 3.960 -0.001 0.000 0.250 237 G HA3 0.264 4.224 3.960 -0.001 0.000 0.250 237 G C 1.131 176.147 174.900 0.192 0.000 1.071 237 G CA 0.130 45.373 45.100 0.239 0.000 1.812 237 G HN 0.372 nan 8.290 nan 0.000 0.643 238 L N 1.726 122.974 121.223 0.041 0.000 2.042 238 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 238 L C 2.775 179.596 176.870 -0.081 0.000 1.076 238 L CA 1.940 56.755 54.840 -0.042 0.000 0.749 238 L CB -0.333 41.558 42.059 -0.280 0.000 0.893 238 L HN 0.565 nan 8.230 nan 0.000 0.432 239 I N -3.607 116.858 120.570 -0.175 0.000 2.248 239 I HA -0.345 3.825 4.170 -0.001 0.000 0.248 239 I C 2.212 178.237 176.117 -0.154 0.000 1.107 239 I CA 1.770 62.917 61.300 -0.255 0.000 1.373 239 I CB -1.110 36.653 38.000 -0.395 0.000 1.055 239 I HN 0.189 nan 8.210 nan 0.000 0.418 240 Y N 1.280 121.553 120.300 -0.044 0.000 2.200 240 Y HA -0.045 4.505 4.550 -0.001 0.000 0.290 240 Y C 2.941 178.847 175.900 0.010 0.000 1.137 240 Y CA 1.264 59.362 58.100 -0.002 0.000 1.163 240 Y CB -0.391 38.078 38.460 0.014 0.000 0.988 240 Y HN -0.019 nan 8.280 nan 0.000 0.518 241 R N -0.102 120.503 120.500 0.175 0.000 2.105 241 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 241 R C 1.816 178.177 176.300 0.101 0.000 1.135 241 R CA 1.909 58.082 56.100 0.123 0.000 0.967 241 R CB -0.594 29.773 30.300 0.113 0.000 0.861 241 R HN 0.384 nan 8.270 nan 0.000 0.442 242 V N -1.916 118.041 119.914 0.073 0.000 3.514 242 V HA 0.197 4.316 4.120 -0.001 0.000 0.301 242 V C 0.097 176.224 176.094 0.055 0.000 1.346 242 V CA -0.142 62.204 62.300 0.077 0.000 1.156 242 V CB -0.439 31.435 31.823 0.085 0.000 1.029 242 V HN 0.214 nan 8.190 nan 0.000 0.428 243 K N 0.215 120.642 120.400 0.046 0.000 3.096 243 K HA -0.165 4.154 4.320 -0.001 0.000 0.266 243 K C 0.487 177.083 176.600 -0.007 0.000 1.043 243 K CA 0.595 56.904 56.287 0.036 0.000 0.758 243 K CB -1.846 30.694 32.500 0.067 0.000 1.260 243 K HN 0.981 nan 8.250 nan 0.000 0.481 244 A N 1.955 124.727 122.820 -0.079 0.000 2.450 244 A HA 0.336 4.656 4.320 -0.001 0.000 0.255 244 A C 0.756 178.263 177.584 -0.127 0.000 1.096 244 A CA 0.332 52.294 52.037 -0.126 0.000 0.778 244 A CB -0.019 18.835 19.000 -0.243 0.000 1.031 244 A HN 0.592 nan 8.150 nan 0.000 0.494 245 N N -0.343 118.319 118.700 -0.064 0.000 2.361 245 N HA 0.168 4.907 4.740 -0.001 0.000 0.253 245 N C -0.849 174.727 175.510 0.110 0.000 1.413 245 N CA -0.129 52.920 53.050 -0.001 0.000 0.821 245 N CB 0.561 39.079 38.487 0.052 0.000 1.380 245 N HN 0.260 nan 8.380 nan 0.000 0.493 246 T N 0.742 115.310 114.554 0.025 0.000 2.916 246 T HA 0.501 4.850 4.350 -0.001 0.000 0.298 246 T C -0.761 173.932 174.700 -0.011 0.000 1.031 246 T CA -0.423 61.715 62.100 0.063 0.000 0.993 246 T CB 1.623 70.445 68.868 -0.076 0.000 1.045 246 T HN 0.099 nan 8.240 nan 0.000 0.454 247 I N 2.434 123.084 120.570 0.134 0.000 2.404 247 I HA 0.525 4.694 4.170 -0.001 0.000 0.293 247 I C 0.157 176.266 176.117 -0.015 0.000 0.992 247 I CA -0.864 60.476 61.300 0.066 0.000 1.149 247 I CB 1.849 39.982 38.000 0.222 0.000 1.315 247 I HN 0.298 nan 8.210 nan 0.000 0.446 248 R N 5.654 126.092 120.500 -0.103 0.000 2.343 248 R HA 0.462 4.802 4.340 -0.001 0.000 0.320 248 R C -1.355 174.908 176.300 -0.061 0.000 0.956 248 R CA -0.564 55.490 56.100 -0.077 0.000 0.836 248 R CB 0.910 31.131 30.300 -0.133 0.000 1.151 248 R HN 0.297 nan 8.270 nan 0.000 0.450 249 F N 2.978 122.794 119.950 -0.224 0.000 2.443 249 F HA 0.213 4.740 4.527 -0.001 0.000 0.353 249 F C 0.662 176.358 175.800 -0.174 0.000 1.101 249 F CA 0.083 57.959 58.000 -0.208 0.000 1.226 249 F CB 1.044 39.858 39.000 -0.309 0.000 1.140 249 F HN 0.302 nan 8.300 nan 0.000 0.557 250 K N 2.853 123.222 120.400 -0.053 0.000 2.624 250 K HA 0.690 5.010 4.320 -0.001 0.000 0.200 250 K C -1.415 174.981 176.600 -0.339 0.000 1.036 250 K CA -0.121 56.061 56.287 -0.175 0.000 1.029 250 K CB 0.684 33.100 32.500 -0.141 0.000 1.317 250 K HN 0.611 nan 8.250 nan 0.000 0.555 251 A N 2.830 125.452 122.820 -0.329 0.000 2.371 251 A HA 0.704 5.024 4.320 -0.001 0.000 0.311 251 A C -1.599 175.775 177.584 -0.350 0.000 1.068 251 A CA -0.627 51.213 52.037 -0.329 0.000 0.744 251 A CB 0.583 19.546 19.000 -0.061 0.000 1.239 251 A HN 0.447 nan 8.150 nan 0.000 0.435 252 Y N 0.858 121.196 120.300 0.064 0.000 2.409 252 Y HA 0.573 5.122 4.550 -0.001 0.000 0.339 252 Y C -0.010 175.930 175.900 0.066 0.000 1.033 252 Y CA -1.015 57.120 58.100 0.059 0.000 1.094 252 Y CB 1.523 40.023 38.460 0.067 0.000 1.210 252 Y HN 0.487 nan 8.280 nan 0.000 0.456 253 L N 3.461 124.804 121.223 0.201 0.000 2.255 253 L HA 0.281 4.620 4.340 -0.001 0.000 0.289 253 L C -0.530 176.470 176.870 0.217 0.000 1.046 253 L CA -0.439 54.485 54.840 0.139 0.000 0.816 253 L CB 0.726 42.724 42.059 -0.101 0.000 1.197 253 L HN 0.608 nan 8.230 nan 0.000 0.427 254 D N 1.551 122.131 120.400 0.301 0.000 2.428 254 D HA 0.127 4.766 4.640 -0.001 0.000 0.221 254 D C 0.924 177.306 176.300 0.136 0.000 1.123 254 D CA -0.031 54.110 54.000 0.234 0.000 0.869 254 D CB 1.443 42.429 40.800 0.311 0.000 1.032 254 D HN 0.345 nan 8.370 nan 0.000 0.506 255 S N 1.898 117.519 115.700 -0.132 0.000 2.469 255 S HA -0.108 4.361 4.470 -0.001 0.000 0.238 255 S C 1.831 176.006 174.600 -0.709 0.000 0.998 255 S CA 0.138 57.884 58.200 -0.757 0.000 0.957 255 S CB 0.184 63.142 63.200 -0.403 0.000 0.764 255 S HN 0.494 nan 8.310 nan 0.000 0.514 256 V N 0.175 119.911 119.914 -0.296 0.000 3.510 256 V HA 0.044 4.164 4.120 -0.001 0.000 0.270 256 V C 0.664 176.636 176.094 -0.204 0.000 1.201 256 V CA 0.917 63.078 62.300 -0.231 0.000 1.166 256 V CB -0.534 31.187 31.823 -0.170 0.000 0.825 256 V HN 0.545 nan 8.190 nan 0.000 0.484 257 Y N 1.026 121.206 120.300 -0.200 0.000 2.532 257 Y HA 0.364 4.913 4.550 -0.001 0.000 0.283 257 Y C -0.072 175.880 175.900 0.087 0.000 1.181 257 Y CA -1.095 56.945 58.100 -0.099 0.000 1.256 257 Y CB 0.175 38.591 38.460 -0.073 0.000 1.112 257 Y HN 0.467 nan 8.280 nan 0.000 0.521 258 F N -1.858 118.153 119.950 0.101 0.000 3.311 258 F HA 0.336 4.862 4.527 -0.001 0.000 0.335 258 F C -3.184 172.680 175.800 0.105 0.000 1.040 258 F CA -1.947 56.123 58.000 0.117 0.000 1.391 258 F CB 0.084 39.213 39.000 0.214 0.000 1.697 258 F HN -0.268 nan 8.300 nan 0.000 0.806 259 P HA 0.192 nan 4.420 nan 0.000 0.249 259 P C -0.168 177.204 177.300 0.120 0.000 1.544 259 P CA 0.328 63.449 63.100 0.035 0.000 0.932 259 P CB 0.621 32.323 31.700 0.003 0.000 1.524 260 E N 0.564 120.908 120.200 0.240 0.000 2.110 260 E HA 0.136 4.485 4.350 -0.001 0.000 0.194 260 E C 1.892 178.631 176.600 0.232 0.000 0.944 260 E CA 0.327 56.853 56.400 0.209 0.000 0.899 260 E CB -0.441 29.379 29.700 0.201 0.000 0.907 260 E HN 0.107 nan 8.360 nan 0.000 0.473 261 A N 1.219 124.247 122.820 0.346 0.000 2.216 261 A HA 0.146 4.466 4.320 -0.001 0.000 0.214 261 A C 1.253 179.034 177.584 0.329 0.000 1.160 261 A CA 0.797 53.022 52.037 0.313 0.000 0.725 261 A CB -0.217 18.972 19.000 0.316 0.000 0.784 261 A HN 0.184 nan 8.150 nan 0.000 0.472 262 A N 0.486 123.497 122.820 0.318 0.000 2.736 262 A HA 0.654 4.973 4.320 -0.001 0.000 0.335 262 A C -0.492 177.149 177.584 0.096 0.000 1.446 262 A CA -0.239 51.911 52.037 0.188 0.000 1.028 262 A CB -0.344 18.702 19.000 0.076 0.000 1.154 262 A HN 0.343 nan 8.150 nan 0.000 0.507 263 L N 2.153 123.427 121.223 0.085 0.000 2.472 263 L HA 0.377 4.716 4.340 -0.001 0.000 0.260 263 L C -1.825 175.068 176.870 0.038 0.000 0.963 263 L CA -2.002 52.869 54.840 0.052 0.000 0.829 263 L CB 2.455 44.547 42.059 0.054 0.000 1.348 263 L HN 0.289 nan 8.230 nan 0.000 0.408 264 P HA -0.307 nan 4.420 nan 0.000 0.230 264 P C 1.366 178.674 177.300 0.014 0.000 1.124 264 P CA 2.291 65.400 63.100 0.014 0.000 0.985 264 P CB 0.132 31.839 31.700 0.011 0.000 0.774 265 G N -0.712 108.098 108.800 0.017 0.000 2.545 265 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 265 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 265 G C 0.496 175.404 174.900 0.013 0.000 1.218 265 G CA 0.845 45.953 45.100 0.014 0.000 0.787 265 G HN 0.527 nan 8.290 nan 0.000 0.571 266 N N -0.163 118.552 118.700 0.025 0.000 1.604 266 N HA -0.181 4.558 4.740 -0.001 0.000 0.396 266 N C 1.023 176.532 175.510 -0.001 0.000 1.139 266 N CA 0.678 53.744 53.050 0.028 0.000 0.747 266 N CB 0.218 38.732 38.487 0.045 0.000 0.960 266 N HN 0.210 nan 8.380 nan 0.000 0.563 267 K N 2.716 123.113 120.400 -0.005 0.000 2.167 267 K HA 0.262 4.581 4.320 -0.001 0.000 0.203 267 K C 1.173 177.734 176.600 -0.065 0.000 1.052 267 K CA 0.923 57.193 56.287 -0.028 0.000 0.956 267 K CB -0.331 32.154 32.500 -0.024 0.000 0.735 267 K HN 0.907 nan 8.250 nan 0.000 0.451 268 G N -0.315 108.444 108.800 -0.068 0.000 2.434 268 G HA2 0.021 3.981 3.960 -0.001 0.000 0.671 268 G HA3 0.021 3.981 3.960 -0.001 0.000 0.671 268 G C -0.992 173.854 174.900 -0.091 0.000 1.280 268 G CA -0.603 44.377 45.100 -0.199 0.000 0.975 268 G HN 0.138 nan 8.290 nan 0.000 0.510 269 F N -1.795 118.221 119.950 0.110 0.000 2.575 269 F HA 0.959 5.485 4.527 -0.001 0.000 0.330 269 F C 0.974 176.831 175.800 0.096 0.000 1.056 269 F CA -1.846 56.221 58.000 0.112 0.000 0.964 269 F CB 1.727 40.876 39.000 0.249 0.000 1.258 269 F HN 0.531 nan 8.300 nan 0.000 0.484 270 R N -0.898 119.841 120.500 0.399 0.000 2.526 270 R HA 0.248 4.588 4.340 -0.001 0.000 0.346 270 R C -0.819 175.711 176.300 0.383 0.000 0.926 270 R CA -0.289 56.034 56.100 0.372 0.000 1.147 270 R CB 0.845 31.233 30.300 0.147 0.000 1.629 270 R HN 0.698 nan 8.270 nan 0.000 0.516 271 Q N 0.831 120.786 119.800 0.258 0.000 2.356 271 Q HA 0.472 4.811 4.340 -0.001 0.000 0.270 271 Q C -1.019 175.039 176.000 0.096 0.000 1.058 271 Q CA -0.838 55.067 55.803 0.170 0.000 0.802 271 Q CB 2.875 31.660 28.738 0.079 0.000 1.303 271 Q HN -0.066 nan 8.270 nan 0.000 0.444 272 I N 1.259 121.876 120.570 0.078 0.000 2.530 272 I HA 0.499 4.669 4.170 -0.001 0.000 0.297 272 I C -0.236 175.912 176.117 0.051 0.000 1.011 272 I CA -0.348 60.995 61.300 0.072 0.000 1.107 272 I CB 1.788 39.870 38.000 0.137 0.000 1.285 272 I HN 0.550 nan 8.210 nan 0.000 0.436 273 S N 6.489 122.218 115.700 0.048 0.000 2.536 273 S HA 0.720 5.189 4.470 -0.001 0.000 0.271 273 S C -1.431 173.209 174.600 0.066 0.000 1.134 273 S CA -0.605 57.617 58.200 0.037 0.000 0.897 273 S CB 1.354 64.489 63.200 -0.108 0.000 1.094 273 S HN 0.315 nan 8.310 nan 0.000 0.473 274 I N 4.930 125.591 120.570 0.152 0.000 2.389 274 I HA 0.525 4.694 4.170 -0.001 0.000 0.288 274 I C -0.503 175.694 176.117 0.134 0.000 0.999 274 I CA -0.618 60.769 61.300 0.145 0.000 1.129 274 I CB 1.206 39.341 38.000 0.225 0.000 1.288 274 I HN 0.660 nan 8.210 nan 0.000 0.444 275 I N 5.056 125.699 120.570 0.122 0.000 2.569 275 I HA 0.412 4.581 4.170 -0.001 0.000 0.296 275 I C 0.111 176.349 176.117 0.200 0.000 1.028 275 I CA -0.561 60.809 61.300 0.118 0.000 1.082 275 I CB 2.638 40.650 38.000 0.020 0.000 1.264 275 I HN 0.575 nan 8.210 nan 0.000 0.429 276 T N 0.657 115.318 114.554 0.179 0.000 2.823 276 T HA 0.379 4.729 4.350 -0.001 0.000 0.279 276 T C 0.146 174.934 174.700 0.148 0.000 0.998 276 T CA -0.701 61.505 62.100 0.177 0.000 0.994 276 T CB 1.309 70.265 68.868 0.146 0.000 0.960 276 T HN 0.637 nan 8.240 nan 0.000 0.448 277 N N 1.490 120.286 118.700 0.160 0.000 2.725 277 N HA -0.097 4.642 4.740 -0.001 0.000 0.251 277 N C -2.367 173.193 175.510 0.083 0.000 1.031 277 N CA 0.508 53.630 53.050 0.120 0.000 0.720 277 N CB -1.056 37.471 38.487 0.068 0.000 0.930 277 N HN 0.644 nan 8.380 nan 0.000 0.543 278 P HA 0.084 nan 4.420 nan 0.000 0.269 278 P C 0.342 177.577 177.300 -0.109 0.000 1.215 278 P CA -0.010 63.060 63.100 -0.049 0.000 0.780 278 P CB 0.902 32.474 31.700 -0.213 0.000 0.898 279 L N 1.667 122.831 121.223 -0.099 0.000 2.322 279 L HA 0.322 4.661 4.340 -0.001 0.000 0.279 279 L C 1.036 177.792 176.870 -0.190 0.000 1.036 279 L CA -0.673 54.097 54.840 -0.116 0.000 0.807 279 L CB 0.927 42.945 42.059 -0.069 0.000 1.226 279 L HN 0.339 nan 8.230 nan 0.000 0.433 280 E N 2.341 122.424 120.200 -0.196 0.000 2.166 280 E HA 0.251 4.601 4.350 -0.001 0.000 0.279 280 E C -0.040 176.484 176.600 -0.128 0.000 1.095 280 E CA -0.525 55.743 56.400 -0.219 0.000 0.888 280 E CB 1.061 30.668 29.700 -0.156 0.000 1.041 280 E HN 0.655 nan 8.360 nan 0.000 0.414 281 A N 4.706 127.448 122.820 -0.129 0.000 2.622 281 A HA -0.171 4.149 4.320 -0.001 0.000 0.236 281 A C 0.132 177.669 177.584 -0.079 0.000 1.003 281 A CA 0.947 52.924 52.037 -0.100 0.000 0.781 281 A CB 0.159 19.106 19.000 -0.088 0.000 0.902 281 A HN 0.583 nan 8.150 nan 0.000 0.496 282 K N 1.012 121.363 120.400 -0.082 0.000 2.245 282 K HA 0.645 4.964 4.320 -0.001 0.000 0.234 282 K C 1.012 177.536 176.600 -0.128 0.000 1.021 282 K CA -0.129 56.108 56.287 -0.083 0.000 0.898 282 K CB 1.650 34.115 32.500 -0.057 0.000 1.163 282 K HN 0.688 nan 8.250 nan 0.000 0.459 283 A N 0.211 122.904 122.820 -0.212 0.000 2.108 283 A HA 0.094 4.414 4.320 -0.001 0.000 0.206 283 A C -0.039 177.239 177.584 -0.511 0.000 1.212 283 A CA 0.461 52.263 52.037 -0.392 0.000 0.843 283 A CB 0.179 18.849 19.000 -0.550 0.000 0.902 283 A HN 0.563 nan 8.150 nan 0.000 0.477 284 H N -0.805 118.254 119.070 -0.017 0.000 2.866 284 H HA 0.268 4.824 4.556 -0.001 0.000 0.287 284 H C -2.249 173.066 175.328 -0.021 0.000 1.106 284 H CA -2.083 53.955 56.048 -0.017 0.000 1.396 284 H CB 0.956 30.710 29.762 -0.012 0.000 1.469 284 H HN 0.051 nan 8.280 nan 0.000 0.500 285 P HA -0.307 nan 4.420 nan 0.000 0.224 285 P C 1.619 178.934 177.300 0.025 0.000 1.153 285 P CA 1.922 65.034 63.100 0.019 0.000 0.947 285 P CB 0.391 32.096 31.700 0.007 0.000 0.790 286 N N -0.954 117.768 118.700 0.036 0.000 2.322 286 N HA -0.136 4.604 4.740 -0.001 0.000 0.189 286 N C 0.108 175.633 175.510 0.026 0.000 1.012 286 N CA 0.819 53.882 53.050 0.022 0.000 0.880 286 N CB -0.732 37.764 38.487 0.014 0.000 0.967 286 N HN 0.104 nan 8.380 nan 0.000 0.439 287 D N 0.842 121.271 120.400 0.049 0.000 2.443 287 D HA -0.010 4.630 4.640 -0.001 0.000 0.234 287 D C -2.253 174.059 176.300 0.020 0.000 1.172 287 D CA -0.582 53.444 54.000 0.044 0.000 0.878 287 D CB 0.370 41.210 40.800 0.066 0.000 1.204 287 D HN 0.289 nan 8.370 nan 0.000 0.453 288 P HA 0.010 nan 4.420 nan 0.000 0.267 288 P C -0.602 176.700 177.300 0.004 0.000 1.209 288 P CA -0.292 62.813 63.100 0.009 0.000 0.763 288 P CB 0.346 32.052 31.700 0.010 0.000 0.816 289 N N 1.615 120.313 118.700 -0.002 0.000 2.374 289 N HA 0.199 4.938 4.740 -0.001 0.000 0.241 289 N C -0.270 175.235 175.510 -0.008 0.000 1.262 289 N CA 0.007 53.051 53.050 -0.011 0.000 0.880 289 N CB 0.183 38.663 38.487 -0.013 0.000 1.105 289 N HN 0.169 nan 8.380 nan 0.000 0.438 290 V N 0.780 120.683 119.914 -0.017 0.000 2.588 290 V HA 0.293 4.413 4.120 -0.001 0.000 0.304 290 V C -0.180 175.900 176.094 -0.023 0.000 1.042 290 V CA -1.090 61.204 62.300 -0.011 0.000 0.877 290 V CB 1.611 33.431 31.823 -0.005 0.000 0.996 290 V HN 0.650 nan 8.190 nan 0.000 0.425 291 K N 3.248 123.647 120.400 -0.001 0.000 2.258 291 K HA 0.684 5.004 4.320 -0.001 0.000 0.284 291 K C 0.031 176.647 176.600 0.026 0.000 1.051 291 K CA -0.161 56.130 56.287 0.007 0.000 0.923 291 K CB 1.578 34.098 32.500 0.035 0.000 1.046 291 K HN 0.709 nan 8.250 nan 0.000 0.474 292 A N 3.553 126.351 122.820 -0.037 0.000 2.515 292 A HA 0.010 4.330 4.320 -0.001 0.000 0.263 292 A C 0.195 177.975 177.584 0.326 0.000 1.096 292 A CA -0.021 52.006 52.037 -0.016 0.000 0.769 292 A CB -0.223 18.452 19.000 -0.542 0.000 1.040 292 A HN 0.879 nan 8.150 nan 0.000 0.505 293 E N 1.129 121.543 120.200 0.357 0.000 2.693 293 E HA 0.072 4.421 4.350 -0.001 0.000 0.214 293 E C 0.163 176.942 176.600 0.299 0.000 0.990 293 E CA -0.288 56.291 56.400 0.298 0.000 1.047 293 E CB 0.490 30.286 29.700 0.160 0.000 1.039 293 E HN 0.623 nan 8.360 nan 0.000 0.475 294 K N 0.926 121.591 120.400 0.442 0.000 2.179 294 K HA 0.091 4.410 4.320 -0.001 0.000 0.238 294 K C 0.304 177.056 176.600 0.252 0.000 1.033 294 K CA 0.000 56.409 56.287 0.202 0.000 0.926 294 K CB 0.633 33.036 32.500 -0.161 0.000 1.151 294 K HN -0.236 nan 8.250 nan 0.000 0.492 295 D N -0.157 120.317 120.400 0.124 0.000 2.340 295 D HA 0.067 4.706 4.640 -0.001 0.000 0.217 295 D C -0.657 175.747 176.300 0.173 0.000 1.081 295 D CA 0.460 54.539 54.000 0.131 0.000 0.842 295 D CB 0.023 40.874 40.800 0.086 0.000 0.934 295 D HN 0.311 nan 8.370 nan 0.000 0.511 296 Y N -0.159 120.104 120.300 -0.062 0.000 2.573 296 Y HA 0.356 4.905 4.550 -0.001 0.000 0.328 296 Y C -2.141 173.566 175.900 -0.322 0.000 1.170 296 Y CA -1.062 56.967 58.100 -0.120 0.000 1.078 296 Y CB 0.983 39.252 38.460 -0.318 0.000 1.341 296 Y HN -0.246 nan 8.280 nan 0.000 0.459 297 Y N 2.717 122.762 120.300 -0.425 0.000 2.552 297 Y HA 0.284 4.834 4.550 -0.001 0.000 0.337 297 Y C -0.885 174.783 175.900 -0.387 0.000 1.094 297 Y CA -1.236 56.720 58.100 -0.239 0.000 1.028 297 Y CB 1.760 40.062 38.460 -0.263 0.000 1.321 297 Y HN 0.559 nan 8.280 nan 0.000 0.456 298 D N 3.268 123.704 120.400 0.060 0.000 2.256 298 D HA 0.212 4.851 4.640 -0.001 0.000 0.250 298 D C -1.898 174.380 176.300 -0.037 0.000 1.093 298 D CA -1.858 52.147 54.000 0.009 0.000 0.882 298 D CB 2.168 43.031 40.800 0.104 0.000 1.185 298 D HN 0.250 nan 8.370 nan 0.000 0.437 299 P HA -0.173 nan 4.420 nan 0.000 0.220 299 P C 0.720 178.040 177.300 0.032 0.000 1.142 299 P CA 1.131 64.187 63.100 -0.073 0.000 0.801 299 P CB 0.307 31.937 31.700 -0.118 0.000 0.764 300 E N -1.276 118.935 120.200 0.018 0.000 2.431 300 E HA -0.064 4.285 4.350 -0.001 0.000 0.200 300 E C 0.746 177.359 176.600 0.021 0.000 0.995 300 E CA 0.092 56.503 56.400 0.019 0.000 0.915 300 E CB -0.001 29.706 29.700 0.011 0.000 0.930 300 E HN 0.109 nan 8.360 nan 0.000 0.496 301 D N 0.425 120.855 120.400 0.049 0.000 2.348 301 D HA 0.011 4.651 4.640 -0.001 0.000 0.216 301 D C 0.329 176.623 176.300 -0.010 0.000 0.970 301 D CA 0.662 54.712 54.000 0.083 0.000 0.889 301 D CB 0.243 41.188 40.800 0.242 0.000 0.912 301 D HN 0.207 nan 8.370 nan 0.000 0.524 302 L N 0.369 121.561 121.223 -0.053 0.000 2.331 302 L HA 0.361 4.700 4.340 -0.001 0.000 0.275 302 L C 0.164 176.978 176.870 -0.092 0.000 1.022 302 L CA -1.281 53.483 54.840 -0.127 0.000 0.812 302 L CB 1.554 43.532 42.059 -0.134 0.000 1.257 302 L HN -0.132 nan 8.230 nan 0.000 0.435 303 M N 3.733 123.250 119.600 -0.139 0.000 2.513 303 M HA 0.084 4.563 4.480 -0.001 0.000 0.341 303 M C 0.311 176.407 176.300 -0.339 0.000 1.689 303 M CA 0.507 55.699 55.300 -0.180 0.000 1.202 303 M CB -0.156 32.362 32.600 -0.138 0.000 1.996 303 M HN 0.414 nan 8.290 nan 0.000 0.458 304 R N 3.493 123.667 120.500 -0.544 0.000 2.697 304 R HA -0.078 4.262 4.340 -0.001 0.000 0.265 304 R C -0.031 175.633 176.300 -1.059 0.000 1.009 304 R CA 0.640 55.972 56.100 -1.281 0.000 1.099 304 R CB 0.145 29.877 30.300 -0.946 0.000 0.965 304 R HN 0.895 nan 8.270 nan 0.000 0.428 305 H N -0.986 117.137 119.070 -1.578 0.000 3.047 305 H HA -0.183 4.372 4.556 -0.001 0.000 0.263 305 H C 0.027 175.248 175.328 -0.179 0.000 1.168 305 H CA 1.103 56.779 56.048 -0.621 0.000 1.152 305 H CB -1.730 27.771 29.762 -0.436 0.000 1.278 305 H HN 0.677 nan 8.280 nan 0.000 0.339 306 S N -0.609 115.073 115.700 -0.030 0.000 2.681 306 S HA 0.610 5.080 4.470 -0.001 0.000 0.270 306 S C 1.283 175.975 174.600 0.153 0.000 1.209 306 S CA 0.396 58.627 58.200 0.052 0.000 0.988 306 S CB 2.686 65.880 63.200 -0.011 0.000 1.006 306 S HN 1.101 nan 8.310 nan 0.000 0.558 307 G N 0.395 109.249 108.800 0.090 0.000 2.633 307 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.263 307 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.263 307 G C -1.067 173.908 174.900 0.124 0.000 1.310 307 G CA 0.086 45.247 45.100 0.101 0.000 0.914 307 G HN 0.920 nan 8.290 nan 0.000 0.569 308 E N -0.599 119.675 120.200 0.123 0.000 2.246 308 E HA 0.434 4.784 4.350 -0.001 0.000 0.266 308 E C -0.223 176.450 176.600 0.121 0.000 0.880 308 E CA -0.756 55.714 56.400 0.118 0.000 0.762 308 E CB 1.768 31.522 29.700 0.091 0.000 1.180 308 E HN 0.621 nan 8.360 nan 0.000 0.416 309 M N 4.963 124.634 119.600 0.118 0.000 2.077 309 M HA 0.268 4.747 4.480 -0.001 0.000 0.348 309 M C 0.584 176.926 176.300 0.071 0.000 1.252 309 M CA -0.041 55.311 55.300 0.088 0.000 1.096 309 M CB 0.076 32.721 32.600 0.075 0.000 1.568 309 M HN 0.648 nan 8.290 nan 0.000 0.456 310 I N 2.903 123.527 120.570 0.089 0.000 4.057 310 I HA 0.320 4.489 4.170 -0.001 0.000 0.334 310 I C -0.825 175.333 176.117 0.068 0.000 1.308 310 I CA -0.382 60.947 61.300 0.048 0.000 1.125 310 I CB 0.314 38.335 38.000 0.036 0.000 1.034 310 I HN 0.642 nan 8.210 nan 0.000 0.401 311 Y N 2.390 122.675 120.300 -0.025 0.000 2.441 311 Y HA 0.713 5.262 4.550 -0.001 0.000 0.334 311 Y C -1.533 174.355 175.900 -0.020 0.000 1.061 311 Y CA -1.143 56.948 58.100 -0.015 0.000 1.032 311 Y CB 1.771 40.305 38.460 0.123 0.000 1.266 311 Y HN -0.028 nan 8.280 nan 0.000 0.441 312 M N 5.692 124.917 119.600 -0.625 0.000 2.327 312 M HA 0.438 4.917 4.480 -0.001 0.000 0.298 312 M C -1.355 174.578 176.300 -0.611 0.000 1.065 312 M CA -0.584 54.441 55.300 -0.458 0.000 0.916 312 M CB 2.485 34.944 32.600 -0.235 0.000 1.630 312 M HN 0.687 nan 8.290 nan 0.000 0.442 313 E N 2.473 122.462 120.200 -0.351 0.000 2.292 313 E HA 0.459 4.809 4.350 -0.001 0.000 0.272 313 E C -1.626 174.990 176.600 0.026 0.000 0.881 313 E CA -0.665 55.622 56.400 -0.188 0.000 0.754 313 E CB 1.792 31.444 29.700 -0.081 0.000 1.201 313 E HN 0.667 nan 8.360 nan 0.000 0.425 314 N N 3.297 122.037 118.700 0.067 0.000 2.284 314 N HA 0.511 5.250 4.740 -0.001 0.000 0.300 314 N C -0.889 174.703 175.510 0.137 0.000 1.047 314 N CA -0.540 52.630 53.050 0.199 0.000 0.821 314 N CB 1.870 40.410 38.487 0.088 0.000 1.337 314 N HN 0.624 nan 8.380 nan 0.000 0.482 315 R N -0.105 120.574 120.500 0.298 0.000 2.764 315 R HA 0.531 4.870 4.340 -0.001 0.000 0.276 315 R C -3.293 173.272 176.300 0.442 0.000 1.021 315 R CA -1.229 55.002 56.100 0.219 0.000 0.870 315 R CB 0.220 30.634 30.300 0.190 0.000 1.293 315 R HN 0.142 nan 8.270 nan 0.000 0.469 316 P HA 0.076 nan 4.420 nan 0.000 0.272 316 P C -2.364 175.143 177.300 0.345 0.000 1.243 316 P CA -0.532 62.821 63.100 0.421 0.000 0.803 316 P CB -0.025 31.848 31.700 0.289 0.000 0.974 317 P HA 0.243 nan 4.420 nan 0.000 0.274 317 P C -0.827 176.452 177.300 -0.034 0.000 1.246 317 P CA 0.515 63.657 63.100 0.071 0.000 0.795 317 P CB 0.599 32.311 31.700 0.021 0.000 1.006 318 I N 2.210 122.605 120.570 -0.291 0.000 2.644 318 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 318 I C 0.208 176.010 176.117 -0.526 0.000 1.180 318 I CA -1.265 59.814 61.300 -0.368 0.000 1.040 318 I CB 1.892 39.704 38.000 -0.314 0.000 1.255 318 I HN 0.293 nan 8.210 nan 0.000 0.422 319 I N 4.994 125.419 120.570 -0.242 0.000 2.428 319 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 319 I C -0.265 175.799 176.117 -0.089 0.000 1.019 319 I CA -0.525 60.681 61.300 -0.158 0.000 1.351 319 I CB 1.231 39.191 38.000 -0.067 0.000 1.412 319 I HN 0.612 nan 8.210 nan 0.000 0.513 320 M N 5.196 124.786 119.600 -0.017 0.000 2.167 320 M HA 0.834 5.313 4.480 -0.001 0.000 0.333 320 M C -0.473 175.863 176.300 0.060 0.000 1.030 320 M CA -0.492 54.864 55.300 0.093 0.000 0.963 320 M CB 1.536 34.300 32.600 0.273 0.000 1.589 320 M HN 0.735 nan 8.290 nan 0.000 0.431 321 A N 4.344 127.180 122.820 0.027 0.000 2.388 321 A HA 0.682 5.002 4.320 -0.001 0.000 0.280 321 A C 1.082 178.643 177.584 -0.039 0.000 1.377 321 A CA -0.882 51.154 52.037 -0.002 0.000 0.863 321 A CB 0.503 19.497 19.000 -0.009 0.000 1.416 321 A HN 1.000 nan 8.150 nan 0.000 0.517 322 M N -0.052 119.520 119.600 -0.047 0.000 2.697 322 M HA -0.032 4.447 4.480 -0.001 0.000 0.275 322 M C 0.235 176.462 176.300 -0.121 0.000 1.103 322 M CA 1.582 56.836 55.300 -0.076 0.000 1.077 322 M CB -1.930 30.639 32.600 -0.053 0.000 1.180 322 M HN 0.572 nan 8.290 nan 0.000 0.513 323 D N 0.520 120.864 120.400 -0.094 0.000 2.889 323 D HA 0.224 4.863 4.640 -0.001 0.000 0.243 323 D C -0.044 176.210 176.300 -0.076 0.000 1.270 323 D CA -0.008 53.930 54.000 -0.103 0.000 0.838 323 D CB -0.200 40.548 40.800 -0.087 0.000 1.040 323 D HN 0.222 nan 8.370 nan 0.000 0.480 324 Q N 0.647 120.407 119.800 -0.068 0.000 2.227 324 Q HA 0.498 4.838 4.340 -0.001 0.000 0.245 324 Q C -0.507 175.484 176.000 -0.014 0.000 0.926 324 Q CA -0.450 55.333 55.803 -0.034 0.000 0.895 324 Q CB 1.018 29.747 28.738 -0.014 0.000 1.230 324 Q HN 0.124 nan 8.270 nan 0.000 0.450 325 T N 0.541 115.098 114.554 0.004 0.000 2.906 325 T HA 0.422 4.771 4.350 -0.001 0.000 0.302 325 T C -0.599 174.144 174.700 0.072 0.000 1.002 325 T CA -0.964 61.161 62.100 0.042 0.000 0.988 325 T CB 1.074 69.945 68.868 0.005 0.000 0.972 325 T HN 0.436 nan 8.240 nan 0.000 0.447 326 E N 2.635 122.906 120.200 0.117 0.000 2.194 326 E HA 0.127 4.477 4.350 -0.001 0.000 0.284 326 E C 0.064 176.771 176.600 0.179 0.000 1.035 326 E CA -0.279 56.206 56.400 0.141 0.000 0.836 326 E CB 1.281 31.088 29.700 0.178 0.000 1.070 326 E HN 0.858 nan 8.360 nan 0.000 0.401 327 E N 4.742 125.075 120.200 0.221 0.000 2.366 327 E HA 0.044 4.393 4.350 -0.001 0.000 0.266 327 E C -0.513 176.175 176.600 0.145 0.000 1.015 327 E CA -0.289 56.291 56.400 0.299 0.000 0.906 327 E CB 0.478 30.380 29.700 0.337 0.000 0.979 327 E HN 0.273 nan 8.360 nan 0.000 0.443 328 I N 4.866 125.477 120.570 0.068 0.000 2.354 328 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 328 I C -0.209 175.895 176.117 -0.021 0.000 0.989 328 I CA -0.518 60.786 61.300 0.006 0.000 1.188 328 I CB 0.979 38.950 38.000 -0.048 0.000 1.342 328 I HN 0.671 nan 8.210 nan 0.000 0.457 329 N N 6.606 125.302 118.700 -0.008 0.000 2.292 329 N HA 0.793 5.532 4.740 -0.001 0.000 0.303 329 N C -1.137 174.319 175.510 -0.090 0.000 1.140 329 N CA -0.699 52.341 53.050 -0.018 0.000 0.788 329 N CB 3.042 41.548 38.487 0.032 0.000 1.361 329 N HN 0.360 nan 8.380 nan 0.000 0.489 330 I N 1.282 121.760 120.570 -0.153 0.000 2.775 330 I HA 0.276 4.445 4.170 -0.001 0.000 0.295 330 I C -1.444 174.513 176.117 -0.266 0.000 1.287 330 I CA -0.445 60.631 61.300 -0.373 0.000 1.029 330 I CB 2.453 39.836 38.000 -1.029 0.000 1.282 330 I HN 0.243 nan 8.210 nan 0.000 0.426 331 L N 5.455 126.560 121.223 -0.198 0.000 2.305 331 L HA 0.555 4.895 4.340 -0.001 0.000 0.284 331 L C -1.122 175.793 176.870 0.077 0.000 1.013 331 L CA -0.321 54.480 54.840 -0.065 0.000 0.819 331 L CB 1.253 43.316 42.059 0.005 0.000 1.227 331 L HN 0.406 nan 8.230 nan 0.000 0.417 332 F N 1.367 121.281 119.950 -0.061 0.000 2.427 332 F HA 0.375 4.901 4.527 -0.001 0.000 0.346 332 F C 0.327 176.044 175.800 -0.138 0.000 1.120 332 F CA -0.802 57.088 58.000 -0.184 0.000 1.033 332 F CB 2.324 41.195 39.000 -0.214 0.000 1.126 332 F HN 0.342 nan 8.300 nan 0.000 0.462 333 T N 4.886 119.396 114.554 -0.073 0.000 2.770 333 T HA 0.437 4.786 4.350 -0.001 0.000 0.283 333 T C -0.425 174.155 174.700 -0.200 0.000 0.988 333 T CA -0.262 61.827 62.100 -0.019 0.000 0.957 333 T CB 0.607 69.479 68.868 0.007 0.000 0.930 333 T HN 0.225 nan 8.240 nan 0.000 0.443 334 F N 0.000 119.910 119.950 -0.066 0.000 2.286 334 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 334 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 334 F CB 0.000 38.948 39.000 -0.086 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574