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 1nvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEIG KPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQGRFG DATA SEQUENCE NLRIVEDLGV KLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPWQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLENFKAI GRQVLIP 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.739 32.600 0.232 0.000 1.302 2 R N 1.103 121.637 120.500 0.058 0.000 2.490 2 R HA 0.858 5.205 4.340 0.012 0.000 0.278 2 R C -0.684 175.642 176.300 0.043 0.000 1.069 2 R CA -0.273 55.849 56.100 0.036 0.000 1.080 2 R CB 1.550 31.859 30.300 0.014 0.000 1.030 2 R HN 0.797 nan 8.270 nan 0.000 0.491 3 A N 2.017 124.864 122.820 0.045 0.000 2.488 3 A HA 0.414 4.742 4.320 0.012 0.000 0.295 3 A C -1.042 176.585 177.584 0.070 0.000 1.045 3 A CA -0.689 51.386 52.037 0.063 0.000 0.703 3 A CB 1.767 20.805 19.000 0.062 0.000 1.271 3 A HN 0.409 nan 8.150 nan 0.000 0.400 4 V N 3.571 123.552 119.914 0.112 0.000 2.350 4 V HA 0.532 4.659 4.120 0.012 0.000 0.276 4 V C 0.182 176.370 176.094 0.157 0.000 1.028 4 V CA -0.193 62.185 62.300 0.130 0.000 0.860 4 V CB 0.800 32.711 31.823 0.147 0.000 0.990 4 V HN 0.935 nan 8.190 nan 0.000 0.453 5 R N 3.817 124.376 120.500 0.097 0.000 2.854 5 R HA 0.609 4.957 4.340 0.012 0.000 0.271 5 R C -1.277 175.057 176.300 0.057 0.000 0.994 5 R CA -1.190 54.950 56.100 0.066 0.000 0.945 5 R CB 2.004 32.329 30.300 0.041 0.000 1.194 5 R HN 0.461 nan 8.270 nan 0.000 0.476 6 L N 2.600 123.847 121.223 0.040 0.000 2.356 6 L HA 0.141 4.489 4.340 0.012 0.000 0.282 6 L C 0.336 177.224 176.870 0.030 0.000 1.132 6 L CA 0.289 55.153 54.840 0.040 0.000 0.923 6 L CB 0.963 43.044 42.059 0.037 0.000 1.278 6 L HN 0.612 nan 8.230 nan 0.000 0.436 7 V N 2.866 122.798 119.914 0.030 0.000 2.446 7 V HA 0.086 4.213 4.120 0.012 0.000 0.244 7 V C 0.819 176.926 176.094 0.021 0.000 1.039 7 V CA 0.837 63.151 62.300 0.022 0.000 1.045 7 V CB -0.287 31.549 31.823 0.021 0.000 0.681 7 V HN 0.793 nan 8.190 nan 0.000 0.459 8 E N -0.031 120.184 120.200 0.026 0.000 2.278 8 E HA 0.359 4.716 4.350 0.012 0.000 0.272 8 E C -0.949 175.670 176.600 0.031 0.000 0.890 8 E CA -0.645 55.769 56.400 0.025 0.000 0.770 8 E CB 1.629 31.342 29.700 0.021 0.000 1.212 8 E HN 0.331 nan 8.360 nan 0.000 0.415 9 I N 4.089 124.678 120.570 0.032 0.000 2.845 9 I HA 0.030 4.207 4.170 0.012 0.000 0.296 9 I C 1.492 177.632 176.117 0.038 0.000 1.216 9 I CA 1.746 63.069 61.300 0.039 0.000 1.438 9 I CB 0.212 38.236 38.000 0.040 0.000 1.342 9 I HN 1.042 nan 8.210 nan 0.000 0.577 10 G N 2.754 111.580 108.800 0.043 0.000 4.365 10 G HA2 -0.326 3.641 3.960 0.012 0.000 0.214 10 G HA3 -0.326 3.641 3.960 0.012 0.000 0.214 10 G C 0.682 175.604 174.900 0.037 0.000 1.450 10 G CA 0.208 45.332 45.100 0.040 0.000 0.937 10 G HN 0.906 nan 8.290 nan 0.000 0.625 11 K N 3.460 123.880 120.400 0.032 0.000 2.274 11 K HA 0.520 4.847 4.320 0.012 0.000 0.255 11 K C -1.064 175.556 176.600 0.033 0.000 1.005 11 K CA 0.436 56.740 56.287 0.029 0.000 0.864 11 K CB -1.117 31.399 32.500 0.026 0.000 1.013 11 K HN 0.746 nan 8.250 nan 0.000 0.519 12 P HA 0.318 nan 4.420 nan 0.000 0.278 12 P C -0.406 176.918 177.300 0.040 0.000 1.258 12 P CA -0.647 62.473 63.100 0.033 0.000 0.811 12 P CB 0.393 32.107 31.700 0.025 0.000 1.063 13 L N 0.470 121.724 121.223 0.051 0.000 2.483 13 L HA 0.135 4.482 4.340 0.012 0.000 0.276 13 L C 1.172 178.071 176.870 0.049 0.000 1.213 13 L CA 0.431 55.309 54.840 0.064 0.000 0.843 13 L CB -0.015 42.106 42.059 0.103 0.000 1.107 13 L HN 0.422 nan 8.230 nan 0.000 0.487 14 S N 2.810 118.539 115.700 0.048 0.000 2.449 14 S HA 0.429 4.906 4.470 0.012 0.000 0.310 14 S C -0.643 173.980 174.600 0.038 0.000 1.096 14 S CA -0.827 57.394 58.200 0.036 0.000 1.095 14 S CB 1.168 64.385 63.200 0.029 0.000 1.007 14 S HN 0.399 nan 8.310 nan 0.000 0.474 15 L N 5.738 126.978 121.223 0.028 0.000 2.360 15 L HA 0.444 4.792 4.340 0.012 0.000 0.276 15 L C -0.221 176.664 176.870 0.024 0.000 1.121 15 L CA 0.979 55.834 54.840 0.025 0.000 0.845 15 L CB 0.348 42.415 42.059 0.013 0.000 1.143 15 L HN 0.750 nan 8.230 nan 0.000 0.452 16 Q N 2.928 122.745 119.800 0.028 0.000 2.484 16 Q HA 0.468 4.815 4.340 0.012 0.000 0.285 16 Q C -1.280 174.736 176.000 0.026 0.000 1.097 16 Q CA -0.939 54.878 55.803 0.024 0.000 0.802 16 Q CB 2.296 31.048 28.738 0.025 0.000 1.444 16 Q HN 0.529 nan 8.270 nan 0.000 0.429 17 E N 2.124 122.338 120.200 0.023 0.000 2.114 17 E HA 0.442 4.799 4.350 0.012 0.000 0.266 17 E C -1.292 175.323 176.600 0.024 0.000 0.896 17 E CA -0.369 56.046 56.400 0.026 0.000 0.750 17 E CB 0.483 30.195 29.700 0.021 0.000 1.121 17 E HN 0.556 nan 8.360 nan 0.000 0.413 18 I N 0.258 120.847 120.570 0.031 0.000 3.206 18 I HA 0.858 5.035 4.170 0.012 0.000 0.313 18 I C 0.548 176.680 176.117 0.026 0.000 1.103 18 I CA -1.700 59.615 61.300 0.025 0.000 0.985 18 I CB 1.753 39.767 38.000 0.024 0.000 1.240 18 I HN 0.483 nan 8.210 nan 0.000 0.464 19 G N 1.291 110.099 108.800 0.013 0.000 2.483 19 G HA2 0.450 4.417 3.960 0.012 0.000 0.248 19 G HA3 0.450 4.417 3.960 0.012 0.000 0.248 19 G C -0.403 174.501 174.900 0.005 0.000 1.248 19 G CA -0.411 44.691 45.100 0.003 0.000 0.838 19 G HN 0.462 nan 8.290 nan 0.000 0.566 20 V N 3.770 123.670 119.914 -0.022 0.000 2.432 20 V HA 0.183 4.310 4.120 0.012 0.000 0.271 20 V C -1.513 174.543 176.094 -0.064 0.000 1.046 20 V CA -1.085 61.181 62.300 -0.056 0.000 0.945 20 V CB 0.991 32.696 31.823 -0.198 0.000 0.992 20 V HN 0.622 nan 8.190 nan 0.000 0.471 21 P HA 0.280 nan 4.420 nan 0.000 0.269 21 P C -0.715 176.557 177.300 -0.047 0.000 1.215 21 P CA -0.526 62.558 63.100 -0.027 0.000 0.780 21 P CB 0.500 32.200 31.700 0.001 0.000 0.898 22 K N 3.293 123.672 120.400 -0.036 0.000 2.316 22 K HA 0.351 4.679 4.320 0.012 0.000 0.267 22 K C -2.379 174.209 176.600 -0.021 0.000 1.025 22 K CA -2.437 53.827 56.287 -0.039 0.000 0.896 22 K CB 0.210 32.687 32.500 -0.038 0.000 1.124 22 K HN 0.297 nan 8.250 nan 0.000 0.451 23 P HA 0.068 nan 4.420 nan 0.000 0.271 23 P C -1.207 176.089 177.300 -0.007 0.000 1.216 23 P CA -0.114 62.983 63.100 -0.004 0.000 0.771 23 P CB 0.612 32.310 31.700 -0.003 0.000 0.864 24 K N 1.222 121.623 120.400 0.002 0.000 2.395 24 K HA 0.657 4.984 4.320 0.012 0.000 0.247 24 K C 0.586 177.187 176.600 0.003 0.000 0.973 24 K CA -0.559 55.727 56.287 -0.001 0.000 0.828 24 K CB 1.305 33.807 32.500 0.003 0.000 1.272 24 K HN 0.532 nan 8.250 nan 0.000 0.439 25 G N 1.824 110.622 108.800 -0.003 0.000 2.622 25 G HA2 -0.294 3.673 3.960 0.012 0.000 0.307 25 G HA3 -0.294 3.673 3.960 0.012 0.000 0.307 25 G C -1.492 173.398 174.900 -0.017 0.000 1.226 25 G CA 0.259 45.358 45.100 -0.002 0.000 0.997 25 G HN 0.623 nan 8.290 nan 0.000 0.551 26 P HA 0.114 nan 4.420 nan 0.000 0.249 26 P C 0.510 177.819 177.300 0.016 0.000 1.229 26 P CA 0.467 63.548 63.100 -0.033 0.000 0.788 26 P CB 0.071 31.560 31.700 -0.352 0.000 1.072 27 Q N 0.028 119.836 119.800 0.015 0.000 2.421 27 Q HA 0.320 4.668 4.340 0.012 0.000 0.255 27 Q C -0.286 175.732 176.000 0.029 0.000 1.013 27 Q CA 0.034 55.862 55.803 0.042 0.000 0.895 27 Q CB 1.059 29.823 28.738 0.042 0.000 1.271 27 Q HN -0.064 nan 8.270 nan 0.000 0.460 28 V N 2.327 122.264 119.914 0.038 0.000 2.735 28 V HA 0.353 4.480 4.120 0.012 0.000 0.310 28 V C -1.010 175.102 176.094 0.029 0.000 1.061 28 V CA -0.887 61.423 62.300 0.016 0.000 0.913 28 V CB 1.865 33.683 31.823 -0.007 0.000 1.005 28 V HN 0.540 nan 8.190 nan 0.000 0.428 29 L N 5.563 126.804 121.223 0.030 0.000 2.287 29 L HA 0.624 4.971 4.340 0.012 0.000 0.287 29 L C -0.744 176.182 176.870 0.094 0.000 1.022 29 L CA 0.134 55.010 54.840 0.059 0.000 0.814 29 L CB 0.932 43.008 42.059 0.029 0.000 1.217 29 L HN 0.412 nan 8.230 nan 0.000 0.420 30 I N 4.551 125.192 120.570 0.118 0.000 2.412 30 I HA 0.323 4.500 4.170 0.012 0.000 0.296 30 I C 0.037 176.251 176.117 0.161 0.000 0.987 30 I CA -0.625 60.740 61.300 0.109 0.000 1.180 30 I CB 1.564 39.597 38.000 0.055 0.000 1.340 30 I HN 0.644 nan 8.210 nan 0.000 0.455 31 K N 5.870 126.341 120.400 0.119 0.000 2.284 31 K HA 0.365 4.692 4.320 0.012 0.000 0.287 31 K C -0.873 175.660 176.600 -0.112 0.000 1.081 31 K CA -0.409 55.835 56.287 -0.071 0.000 0.910 31 K CB 0.739 33.236 32.500 -0.006 0.000 1.088 31 K HN 0.392 nan 8.250 nan 0.000 0.478 32 V N 5.269 125.080 119.914 -0.171 0.000 2.529 32 V HA -0.027 4.100 4.120 0.012 0.000 0.292 32 V C 0.830 176.866 176.094 -0.096 0.000 1.028 32 V CA 0.596 62.837 62.300 -0.099 0.000 1.074 32 V CB 0.880 32.651 31.823 -0.087 0.000 0.958 32 V HN 0.934 nan 8.190 nan 0.000 0.481 33 E N 3.238 123.406 120.200 -0.053 0.000 2.485 33 E HA 0.434 4.791 4.350 0.012 0.000 0.213 33 E C 0.345 176.923 176.600 -0.037 0.000 0.923 33 E CA 0.377 56.750 56.400 -0.045 0.000 1.054 33 E CB 1.246 30.932 29.700 -0.024 0.000 1.077 33 E HN 0.728 nan 8.360 nan 0.000 0.509 34 A N 1.227 124.030 122.820 -0.029 0.000 2.465 34 A HA 0.691 5.018 4.320 0.012 0.000 0.292 34 A C -1.370 176.201 177.584 -0.022 0.000 1.041 34 A CA -0.451 51.570 52.037 -0.027 0.000 0.718 34 A CB 1.590 20.582 19.000 -0.014 0.000 1.266 34 A HN 0.066 nan 8.150 nan 0.000 0.403 35 A N 2.125 124.928 122.820 -0.030 0.000 2.483 35 A HA 0.697 5.025 4.320 0.012 0.000 0.308 35 A C 0.512 178.089 177.584 -0.011 0.000 1.291 35 A CA 0.138 52.177 52.037 0.003 0.000 0.774 35 A CB 0.167 19.190 19.000 0.039 0.000 1.134 35 A HN 1.948 nan 8.150 nan 0.000 0.471 36 G N 0.455 109.241 108.800 -0.022 0.000 2.544 36 G HA2 0.475 4.442 3.960 0.012 0.000 0.242 36 G HA3 0.475 4.442 3.960 0.012 0.000 0.242 36 G C -0.397 174.494 174.900 -0.015 0.000 1.247 36 G CA -0.028 45.051 45.100 -0.034 0.000 0.840 36 G HN 0.918 nan 8.290 nan 0.000 0.578 37 V N 1.130 121.037 119.914 -0.011 0.000 2.531 37 V HA 0.521 4.648 4.120 0.012 0.000 0.301 37 V C 0.371 176.472 176.094 0.011 0.000 1.034 37 V CA -0.794 61.526 62.300 0.033 0.000 0.865 37 V CB 0.832 32.651 31.823 -0.006 0.000 0.995 37 V HN 1.239 nan 8.190 nan 0.000 0.424 38 C N 1.708 121.050 119.300 0.070 0.000 3.108 38 C HA 0.639 5.107 4.460 0.012 0.000 0.321 38 C C 1.575 176.578 174.990 0.022 0.000 1.357 38 C CA -0.521 58.540 59.018 0.072 0.000 1.562 38 C CB 1.191 29.057 27.740 0.210 0.000 2.003 38 C HN 0.918 nan 8.230 nan 0.000 0.460 39 H N 0.650 119.699 119.070 -0.036 0.000 2.460 39 H HA -0.077 4.487 4.556 0.012 0.000 0.297 39 H C 2.256 177.463 175.328 -0.203 0.000 1.103 39 H CA 2.393 58.345 56.048 -0.161 0.000 1.292 39 H CB -0.120 29.539 29.762 -0.172 0.000 1.376 39 H HN 0.724 nan 8.280 nan 0.000 0.531 40 S N 0.186 115.948 115.700 0.104 0.000 2.387 40 S HA -0.185 4.292 4.470 0.012 0.000 0.230 40 S C 1.508 176.192 174.600 0.141 0.000 1.035 40 S CA 1.493 59.779 58.200 0.143 0.000 1.014 40 S CB -0.134 63.203 63.200 0.228 0.000 0.836 40 S HN 0.531 nan 8.310 nan 0.000 0.466 41 D N 0.822 121.311 120.400 0.149 0.000 2.310 41 D HA -0.003 4.644 4.640 0.012 0.000 0.212 41 D C 1.902 178.223 176.300 0.035 0.000 0.965 41 D CA 0.444 54.527 54.000 0.138 0.000 0.879 41 D CB -0.131 40.774 40.800 0.175 0.000 0.921 41 D HN 0.253 nan 8.370 nan 0.000 0.510 42 V N 1.506 121.354 119.914 -0.111 0.000 2.270 42 V HA -0.223 3.905 4.120 0.012 0.000 0.245 42 V C 2.262 178.311 176.094 -0.076 0.000 1.043 42 V CA 1.451 63.657 62.300 -0.157 0.000 1.014 42 V CB -0.567 31.073 31.823 -0.305 0.000 0.645 42 V HN 0.268 nan 8.190 nan 0.000 0.447 43 H N -0.948 118.156 119.070 0.058 0.000 2.321 43 H HA -0.110 4.453 4.556 0.012 0.000 0.300 43 H C 2.405 177.791 175.328 0.098 0.000 1.087 43 H CA 1.587 57.670 56.048 0.057 0.000 1.319 43 H CB -0.512 29.259 29.762 0.014 0.000 1.379 43 H HN 0.255 nan 8.280 nan 0.000 0.501 44 M N 0.470 120.217 119.600 0.245 0.000 2.082 44 M HA -0.187 4.300 4.480 0.012 0.000 0.258 44 M C 2.349 178.733 176.300 0.140 0.000 1.069 44 M CA 1.244 56.672 55.300 0.213 0.000 1.102 44 M CB -0.868 31.855 32.600 0.204 0.000 1.336 44 M HN 0.191 nan 8.290 nan 0.000 0.404 45 R N 0.228 120.794 120.500 0.110 0.000 2.237 45 R HA -0.141 4.206 4.340 0.012 0.000 0.219 45 R C 1.832 178.181 176.300 0.082 0.000 1.080 45 R CA 1.066 57.217 56.100 0.085 0.000 0.995 45 R CB 0.108 30.450 30.300 0.070 0.000 0.875 45 R HN 0.554 nan 8.270 nan 0.000 0.462 46 Q N -1.659 118.201 119.800 0.100 0.000 2.398 46 Q HA 0.147 4.494 4.340 0.012 0.000 0.204 46 Q C 1.008 177.062 176.000 0.091 0.000 0.932 46 Q CA 0.648 56.507 55.803 0.095 0.000 0.916 46 Q CB 0.963 29.771 28.738 0.116 0.000 1.024 46 Q HN 0.556 nan 8.270 nan 0.000 0.504 47 G N 2.052 110.916 108.800 0.105 0.000 2.218 47 G HA2 -0.268 3.699 3.960 0.012 0.000 0.216 47 G HA3 -0.268 3.699 3.960 0.012 0.000 0.216 47 G C 0.225 175.194 174.900 0.115 0.000 0.994 47 G CA 0.095 45.251 45.100 0.095 0.000 0.637 47 G HN 0.382 nan 8.290 nan 0.000 0.505 48 R N -1.242 119.340 120.500 0.137 0.000 2.674 48 R HA 0.800 5.148 4.340 0.012 0.000 0.266 48 R C -0.792 175.653 176.300 0.242 0.000 1.016 48 R CA -0.952 55.233 56.100 0.143 0.000 1.062 48 R CB 0.849 31.193 30.300 0.073 0.000 1.142 48 R HN 0.444 nan 8.270 nan 0.000 0.517 49 F N 1.467 121.456 119.950 0.064 0.000 2.710 49 F HA 0.407 4.941 4.527 0.011 0.000 0.345 49 F C 0.016 175.831 175.800 0.024 0.000 1.362 49 F CA -0.020 58.035 58.000 0.093 0.000 1.175 49 F CB 1.037 40.122 39.000 0.142 0.000 1.561 49 F HN 0.986 nan 8.300 nan 0.000 0.593 50 G N 4.073 112.668 108.800 -0.343 0.000 2.401 50 G HA2 -0.333 3.634 3.960 0.012 0.000 0.283 50 G HA3 -0.333 3.634 3.960 0.012 0.000 0.283 50 G C 0.288 175.105 174.900 -0.139 0.000 1.117 50 G CA 0.297 45.190 45.100 -0.344 0.000 1.051 50 G HN 1.219 nan 8.290 nan 0.000 0.510 51 N N -2.272 116.361 118.700 -0.112 0.000 2.780 51 N HA -0.157 4.591 4.740 0.012 0.000 0.247 51 N C 0.096 175.611 175.510 0.009 0.000 1.076 51 N CA 0.984 54.010 53.050 -0.040 0.000 0.688 51 N CB -0.618 37.845 38.487 -0.040 0.000 0.957 51 N HN 0.724 nan 8.380 nan 0.000 0.551 52 L N 0.178 121.427 121.223 0.043 0.000 2.309 52 L HA 0.634 4.982 4.340 0.012 0.000 0.240 52 L C -0.437 176.478 176.870 0.076 0.000 1.136 52 L CA -0.508 54.373 54.840 0.070 0.000 0.985 52 L CB 1.490 43.622 42.059 0.121 0.000 1.572 52 L HN 0.137 nan 8.230 nan 0.000 0.426 53 R N 0.590 121.132 120.500 0.071 0.000 2.631 53 R HA 0.382 4.729 4.340 0.012 0.000 0.289 53 R C 0.713 177.044 176.300 0.052 0.000 1.303 53 R CA -0.240 55.897 56.100 0.061 0.000 0.989 53 R CB 1.046 31.369 30.300 0.038 0.000 1.208 53 R HN 0.692 nan 8.270 nan 0.000 0.461 54 I N -0.088 120.524 120.570 0.070 0.000 2.623 54 I HA -0.237 3.941 4.170 0.012 0.000 0.261 54 I C 1.060 177.187 176.117 0.017 0.000 1.204 54 I CA 1.355 62.680 61.300 0.041 0.000 1.444 54 I CB -0.065 37.971 38.000 0.060 0.000 1.094 54 I HN 0.237 nan 8.210 nan 0.000 0.451 55 V N 0.779 120.706 119.914 0.023 0.000 2.283 55 V HA -0.055 4.072 4.120 0.012 0.000 0.239 55 V C 2.393 178.489 176.094 0.003 0.000 1.035 55 V CA 1.563 63.870 62.300 0.011 0.000 1.018 55 V CB -1.118 30.715 31.823 0.017 0.000 0.658 55 V HN 0.286 nan 8.190 nan 0.000 0.459 56 E N 0.917 121.122 120.200 0.008 0.000 2.046 56 E HA -0.132 4.226 4.350 0.012 0.000 0.190 56 E C 1.974 178.571 176.600 -0.005 0.000 0.982 56 E CA 1.566 57.967 56.400 0.003 0.000 0.800 56 E CB -0.191 29.513 29.700 0.007 0.000 0.756 56 E HN 0.647 nan 8.360 nan 0.000 0.449 57 D N -0.312 120.086 120.400 -0.004 0.000 2.216 57 D HA -0.030 4.617 4.640 0.012 0.000 0.208 57 D C 0.985 177.260 176.300 -0.041 0.000 0.960 57 D CA 0.645 54.635 54.000 -0.017 0.000 0.861 57 D CB 0.193 40.990 40.800 -0.006 0.000 0.985 57 D HN 0.096 nan 8.370 nan 0.000 0.493 58 L N 0.084 121.281 121.223 -0.043 0.000 2.741 58 L HA 0.332 4.680 4.340 0.012 0.000 0.237 58 L C 1.351 178.190 176.870 -0.052 0.000 1.178 58 L CA 0.028 54.821 54.840 -0.079 0.000 0.973 58 L CB -0.104 41.890 42.059 -0.109 0.000 1.255 58 L HN 0.060 nan 8.230 nan 0.000 0.498 59 G N -0.154 108.626 108.800 -0.034 0.000 2.258 59 G HA2 -0.275 3.692 3.960 0.012 0.000 0.274 59 G HA3 -0.275 3.692 3.960 0.012 0.000 0.274 59 G C 0.483 175.366 174.900 -0.027 0.000 1.021 59 G CA 0.414 45.498 45.100 -0.027 0.000 0.798 59 G HN 0.189 nan 8.290 nan 0.000 0.507 60 V N 0.267 120.168 119.914 -0.021 0.000 2.740 60 V HA 0.227 4.355 4.120 0.012 0.000 0.303 60 V C 1.008 177.085 176.094 -0.028 0.000 1.054 60 V CA 0.284 62.569 62.300 -0.024 0.000 1.106 60 V CB 1.571 33.390 31.823 -0.007 0.000 0.957 60 V HN 0.234 nan 8.190 nan 0.000 0.486 61 K N 4.423 124.798 120.400 -0.043 0.000 2.459 61 K HA 0.284 4.611 4.320 0.012 0.000 0.218 61 K C -0.746 175.835 176.600 -0.032 0.000 1.067 61 K CA -0.821 55.443 56.287 -0.039 0.000 1.045 61 K CB 0.567 33.035 32.500 -0.054 0.000 1.623 61 K HN 0.398 nan 8.250 nan 0.000 0.509 62 L N 3.916 125.128 121.223 -0.017 0.000 2.613 62 L HA -0.089 4.259 4.340 0.012 0.000 0.304 62 L C -1.565 175.297 176.870 -0.013 0.000 1.266 62 L CA 0.076 54.910 54.840 -0.009 0.000 0.868 62 L CB -0.468 41.593 42.059 0.002 0.000 1.111 62 L HN 0.429 nan 8.230 nan 0.000 0.515 63 P HA 0.309 nan 4.420 nan 0.000 0.279 63 P C -1.126 176.167 177.300 -0.011 0.000 1.252 63 P CA -0.395 62.703 63.100 -0.002 0.000 0.811 63 P CB 1.944 33.647 31.700 0.005 0.000 1.035 64 V N 0.847 120.758 119.914 -0.005 0.000 2.823 64 V HA 0.412 4.540 4.120 0.012 0.000 0.312 64 V C -0.509 175.580 176.094 -0.009 0.000 1.072 64 V CA -0.462 61.831 62.300 -0.012 0.000 0.937 64 V CB 2.260 34.078 31.823 -0.008 0.000 1.013 64 V HN 0.611 nan 8.190 nan 0.000 0.430 65 T N 7.211 121.757 114.554 -0.014 0.000 2.743 65 T HA 0.497 4.854 4.350 0.012 0.000 0.293 65 T C -0.102 174.532 174.700 -0.110 0.000 0.945 65 T CA -0.113 61.976 62.100 -0.019 0.000 1.030 65 T CB 0.729 69.606 68.868 0.015 0.000 0.912 65 T HN 0.410 nan 8.240 nan 0.000 0.483 66 L N 2.085 123.157 121.223 -0.251 0.000 2.470 66 L HA 0.595 4.942 4.340 0.012 0.000 0.243 66 L C 1.241 177.579 176.870 -0.888 0.000 1.227 66 L CA 0.590 55.091 54.840 -0.566 0.000 0.824 66 L CB -0.082 41.519 42.059 -0.762 0.000 1.175 66 L HN 0.967 nan 8.230 nan 0.000 0.503 67 G N -0.436 107.834 108.800 -0.883 0.000 2.607 67 G HA2 -0.085 3.882 3.960 0.012 0.000 0.613 67 G HA3 -0.085 3.882 3.960 0.012 0.000 0.613 67 G C -0.010 174.750 174.900 -0.234 0.000 1.099 67 G CA -0.013 44.794 45.100 -0.487 0.000 1.280 67 G HN 1.031 nan 8.290 nan 0.000 0.573 68 H N -0.267 118.707 119.070 -0.160 0.000 2.586 68 H HA 0.269 4.832 4.556 0.012 0.000 0.273 68 H C -0.026 175.180 175.328 -0.203 0.000 0.997 68 H CA 0.420 56.317 56.048 -0.252 0.000 1.177 68 H CB 1.008 30.587 29.762 -0.305 0.000 1.471 68 H HN 0.553 nan 8.280 nan 0.000 0.538 69 E N 2.127 122.107 120.200 -0.367 0.000 2.101 69 E HA 0.441 4.798 4.350 0.012 0.000 0.260 69 E C -0.674 175.874 176.600 -0.086 0.000 0.897 69 E CA -0.375 55.921 56.400 -0.173 0.000 0.744 69 E CB 1.731 31.328 29.700 -0.172 0.000 1.140 69 E HN 0.333 nan 8.360 nan 0.000 0.419 70 I N 1.843 122.379 120.570 -0.057 0.000 2.436 70 I HA 0.663 4.840 4.170 0.012 0.000 0.289 70 I C -0.340 175.785 176.117 0.014 0.000 1.010 70 I CA -0.868 60.414 61.300 -0.030 0.000 1.098 70 I CB 1.894 39.861 38.000 -0.055 0.000 1.266 70 I HN 0.400 nan 8.210 nan 0.000 0.434 71 A N 4.111 126.941 122.820 0.017 0.000 2.539 71 A HA 1.030 5.358 4.320 0.012 0.000 0.296 71 A C -0.415 177.182 177.584 0.022 0.000 1.073 71 A CA -0.336 51.724 52.037 0.038 0.000 0.700 71 A CB 2.063 21.089 19.000 0.043 0.000 1.296 71 A HN 1.001 nan 8.150 nan 0.000 0.405 72 G N 0.188 109.008 108.800 0.033 0.000 2.315 72 G HA2 0.450 4.418 3.960 0.012 0.000 0.294 72 G HA3 0.450 4.418 3.960 0.012 0.000 0.294 72 G C -1.660 173.262 174.900 0.037 0.000 1.300 72 G CA -0.896 44.216 45.100 0.020 0.000 0.843 72 G HN 0.670 nan 8.290 nan 0.000 0.527 73 K N 0.107 120.527 120.400 0.033 0.000 2.156 73 K HA 0.499 4.826 4.320 0.012 0.000 0.271 73 K C 0.167 176.805 176.600 0.063 0.000 0.995 73 K CA -0.582 55.734 56.287 0.049 0.000 0.890 73 K CB 1.677 34.203 32.500 0.043 0.000 1.073 73 K HN 0.350 nan 8.250 nan 0.000 0.454 74 I N 3.261 123.871 120.570 0.066 0.000 2.587 74 I HA -0.100 4.078 4.170 0.012 0.000 0.284 74 I C 1.361 177.522 176.117 0.073 0.000 1.134 74 I CA 0.388 61.727 61.300 0.065 0.000 1.410 74 I CB 0.694 38.732 38.000 0.063 0.000 1.392 74 I HN 0.740 nan 8.210 nan 0.000 0.545 75 E N 4.742 124.997 120.200 0.092 0.000 2.166 75 E HA 0.010 4.368 4.350 0.012 0.000 0.192 75 E C 0.038 176.662 176.600 0.040 0.000 0.967 75 E CA 0.891 57.350 56.400 0.098 0.000 0.840 75 E CB 0.474 30.282 29.700 0.180 0.000 0.795 75 E HN 0.625 nan 8.360 nan 0.000 0.470 76 E N -1.028 119.187 120.200 0.025 0.000 2.401 76 E HA 0.429 4.786 4.350 0.012 0.000 0.280 76 E C -1.735 174.863 176.600 -0.004 0.000 1.039 76 E CA -0.552 55.848 56.400 -0.001 0.000 0.814 76 E CB 1.736 31.420 29.700 -0.027 0.000 1.275 76 E HN 0.011 nan 8.360 nan 0.000 0.448 77 V N 0.160 120.064 119.914 -0.017 0.000 2.876 77 V HA 1.011 5.138 4.120 0.012 0.000 0.312 77 V C 0.519 176.589 176.094 -0.040 0.000 1.085 77 V CA -0.252 62.029 62.300 -0.031 0.000 0.945 77 V CB 1.539 33.334 31.823 -0.048 0.000 1.017 77 V HN 0.761 nan 8.190 nan 0.000 0.428 78 G N 1.669 110.444 108.800 -0.043 0.000 2.667 78 G HA2 0.317 4.284 3.960 0.012 0.000 0.250 78 G HA3 0.317 4.284 3.960 0.012 0.000 0.250 78 G C 0.382 175.246 174.900 -0.060 0.000 1.212 78 G CA 0.369 45.445 45.100 -0.040 0.000 0.874 78 G HN 1.127 nan 8.290 nan 0.000 0.561 79 D N -1.377 118.996 120.400 -0.046 0.000 2.363 79 D HA -0.049 4.599 4.640 0.012 0.000 0.226 79 D C 1.256 177.519 176.300 -0.061 0.000 1.020 79 D CA 0.551 54.521 54.000 -0.049 0.000 0.892 79 D CB 0.191 40.972 40.800 -0.031 0.000 0.900 79 D HN 0.611 nan 8.370 nan 0.000 0.531 80 E N -0.193 119.965 120.200 -0.071 0.000 2.476 80 E HA 0.120 4.477 4.350 0.012 0.000 0.199 80 E C 0.000 176.475 176.600 -0.209 0.000 1.021 80 E CA -0.177 56.182 56.400 -0.069 0.000 0.907 80 E CB 1.115 30.815 29.700 -0.000 0.000 0.974 80 E HN 0.047 nan 8.360 nan 0.000 0.489 81 V N 2.188 121.901 119.914 -0.335 0.000 2.585 81 V HA 0.029 4.156 4.120 0.012 0.000 0.296 81 V C 0.114 175.848 176.094 -0.599 0.000 1.035 81 V CA 0.128 61.970 62.300 -0.763 0.000 1.084 81 V CB 1.050 32.603 31.823 -0.451 0.000 0.953 81 V HN -0.101 nan 8.190 nan 0.000 0.483 82 V N 3.791 123.201 119.914 -0.840 0.000 2.656 82 V HA 0.809 4.937 4.120 0.012 0.000 0.307 82 V C 0.869 176.882 176.094 -0.135 0.000 1.051 82 V CA 0.366 62.489 62.300 -0.294 0.000 0.893 82 V CB 1.243 33.010 31.823 -0.094 0.000 0.999 82 V HN 1.087 nan 8.190 nan 0.000 0.426 83 G N 3.142 111.866 108.800 -0.127 0.000 2.176 83 G HA2 -0.244 3.723 3.960 0.012 0.000 0.253 83 G HA3 -0.244 3.723 3.960 0.012 0.000 0.253 83 G C -0.419 174.176 174.900 -0.507 0.000 0.979 83 G CA 0.378 45.319 45.100 -0.265 0.000 0.641 83 G HN 0.676 nan 8.290 nan 0.000 0.530 84 Y N 0.108 120.367 120.300 -0.067 0.000 2.524 84 Y HA 0.719 5.276 4.550 0.011 0.000 0.347 84 Y C 0.317 176.188 175.900 -0.050 0.000 1.005 84 Y CA -0.666 57.412 58.100 -0.037 0.000 1.025 84 Y CB 2.267 40.723 38.460 -0.006 0.000 1.275 84 Y HN 0.139 nan 8.280 nan 0.000 0.460 85 S N 0.998 116.768 115.700 0.117 0.000 2.600 85 S HA 0.437 4.914 4.470 0.012 0.000 0.300 85 S C -1.030 173.608 174.600 0.063 0.000 1.087 85 S CA -1.286 56.948 58.200 0.057 0.000 0.965 85 S CB 1.363 64.576 63.200 0.021 0.000 1.089 85 S HN 0.414 nan 8.310 nan 0.000 0.496 86 K N 0.938 121.361 120.400 0.038 0.000 2.511 86 K HA 0.250 4.577 4.320 0.012 0.000 0.280 86 K C 1.186 177.811 176.600 0.042 0.000 1.008 86 K CA 1.078 57.388 56.287 0.038 0.000 1.050 86 K CB -0.049 32.466 32.500 0.024 0.000 0.889 86 K HN 0.989 nan 8.250 nan 0.000 0.484 87 G N 2.637 111.467 108.800 0.050 0.000 2.234 87 G HA2 -0.206 3.761 3.960 0.012 0.000 0.235 87 G HA3 -0.206 3.761 3.960 0.012 0.000 0.235 87 G C -0.204 174.729 174.900 0.054 0.000 0.997 87 G CA -0.223 44.904 45.100 0.046 0.000 0.623 87 G HN 0.660 nan 8.290 nan 0.000 0.514 88 D N 0.689 121.132 120.400 0.072 0.000 2.455 88 D HA 0.356 5.004 4.640 0.012 0.000 0.241 88 D C 0.476 176.829 176.300 0.088 0.000 1.138 88 D CA -0.032 54.021 54.000 0.089 0.000 0.877 88 D CB 1.426 42.314 40.800 0.147 0.000 1.187 88 D HN 0.261 nan 8.370 nan 0.000 0.451 89 L N 3.622 124.893 121.223 0.081 0.000 2.290 89 L HA 0.294 4.642 4.340 0.012 0.000 0.284 89 L C -0.426 176.510 176.870 0.110 0.000 1.078 89 L CA -0.238 54.650 54.840 0.079 0.000 0.815 89 L CB 0.927 43.024 42.059 0.063 0.000 1.162 89 L HN 0.223 nan 8.230 nan 0.000 0.435 90 V N 2.419 122.400 119.914 0.111 0.000 3.078 90 V HA 1.015 5.142 4.120 0.012 0.000 0.311 90 V C -0.411 175.774 176.094 0.152 0.000 1.138 90 V CA -0.465 61.926 62.300 0.151 0.000 1.007 90 V CB 1.270 33.170 31.823 0.129 0.000 1.045 90 V HN 0.980 nan 8.190 nan 0.000 0.432 91 A N 2.069 125.027 122.820 0.230 0.000 2.311 91 A HA 0.964 5.292 4.320 0.012 0.000 0.334 91 A C -0.641 177.132 177.584 0.316 0.000 1.139 91 A CA -0.791 51.392 52.037 0.242 0.000 0.830 91 A CB 1.804 20.954 19.000 0.251 0.000 1.234 91 A HN 1.541 nan 8.150 nan 0.000 0.483 92 V N 1.812 121.843 119.914 0.195 0.000 2.588 92 V HA 0.315 4.443 4.120 0.012 0.000 0.304 92 V C -0.450 175.456 176.094 -0.314 0.000 1.042 92 V CA -0.948 61.345 62.300 -0.011 0.000 0.877 92 V CB 1.873 33.654 31.823 -0.071 0.000 0.996 92 V HN 0.903 nan 8.190 nan 0.000 0.425 93 N N 6.743 124.988 118.700 -0.758 0.000 2.406 93 N HA 0.310 5.057 4.740 0.012 0.000 0.251 93 N C -1.511 173.552 175.510 -0.745 0.000 1.069 93 N CA -2.058 50.392 53.050 -1.000 0.000 0.947 93 N CB 1.749 39.465 38.487 -1.285 0.000 1.111 93 N HN 0.350 nan 8.380 nan 0.000 0.497 94 P HA 0.069 nan 4.420 nan 0.000 0.245 94 P C -0.448 176.197 177.300 -1.091 0.000 1.206 94 P CA 0.308 62.803 63.100 -1.008 0.000 0.781 94 P CB -0.097 30.936 31.700 -1.111 0.000 0.994 95 W N 2.179 123.179 121.300 -0.500 0.000 1.738 95 W HA 0.359 5.028 4.660 0.014 0.000 0.399 95 W C 0.180 176.550 176.519 -0.248 0.000 0.744 95 W CA -0.767 56.282 57.345 -0.493 0.000 1.695 95 W CB -0.228 28.946 29.460 -0.477 0.000 1.820 95 W HN -0.041 nan 8.180 nan 0.000 0.262 96 Q N 1.141 120.818 119.800 -0.204 0.000 2.222 96 Q HA 0.663 5.010 4.340 0.012 0.000 0.252 96 Q C 0.538 176.496 176.000 -0.070 0.000 0.926 96 Q CA -0.636 54.910 55.803 -0.428 0.000 0.899 96 Q CB 2.007 30.196 28.738 -0.916 0.000 1.250 96 Q HN 0.424 nan 8.270 nan 0.000 0.441 97 G N 0.500 109.322 108.800 0.038 0.000 2.537 97 G HA2 0.303 4.270 3.960 0.012 0.000 0.323 97 G HA3 0.303 4.270 3.960 0.012 0.000 0.323 97 G C 0.060 174.994 174.900 0.058 0.000 1.207 97 G CA -0.636 44.506 45.100 0.070 0.000 0.976 97 G HN 0.698 nan 8.290 nan 0.000 0.487 98 E N -1.252 118.974 120.200 0.045 0.000 2.318 98 E HA 0.296 4.653 4.350 0.012 0.000 0.193 98 E C 1.574 178.205 176.600 0.053 0.000 0.998 98 E CA 0.951 57.380 56.400 0.048 0.000 0.859 98 E CB 0.204 29.929 29.700 0.042 0.000 0.812 98 E HN 1.282 nan 8.360 nan 0.000 0.492 99 G N 0.443 109.273 108.800 0.050 0.000 2.339 99 G HA2 -0.354 3.613 3.960 0.012 0.000 0.209 99 G HA3 -0.354 3.613 3.960 0.012 0.000 0.209 99 G C 1.246 176.159 174.900 0.022 0.000 1.015 99 G CA 0.164 45.283 45.100 0.031 0.000 0.635 99 G HN 0.313 nan 8.290 nan 0.000 0.499 100 N N 0.491 119.210 118.700 0.031 0.000 2.368 100 N HA 0.094 4.841 4.740 0.012 0.000 0.176 100 N C 1.762 177.291 175.510 0.032 0.000 1.021 100 N CA 1.350 54.416 53.050 0.027 0.000 0.888 100 N CB -0.231 38.275 38.487 0.031 0.000 0.995 100 N HN 1.036 nan 8.380 nan 0.000 0.437 101 C N -0.804 118.526 119.300 0.051 0.000 2.633 101 C HA 0.214 4.682 4.460 0.012 0.000 0.345 101 C C 1.981 176.997 174.990 0.043 0.000 1.384 101 C CA -1.072 57.991 59.018 0.075 0.000 2.418 101 C CB -0.598 27.220 27.740 0.129 0.000 2.425 101 C HN 0.532 nan 8.230 nan 0.000 0.705 102 Y N 1.163 121.396 120.300 -0.113 0.000 2.030 102 Y HA -0.194 4.362 4.550 0.009 0.000 0.274 102 Y C 2.275 177.991 175.900 -0.307 0.000 1.153 102 Y CA 2.572 60.506 58.100 -0.277 0.000 1.115 102 Y CB -1.046 37.115 38.460 -0.500 0.000 0.969 102 Y HN 0.770 nan 8.280 nan 0.000 0.488 103 Y N -0.957 119.324 120.300 -0.032 0.000 2.193 103 Y HA -0.296 4.259 4.550 0.009 0.000 0.285 103 Y C 2.896 178.726 175.900 -0.116 0.000 1.166 103 Y CA 1.517 59.546 58.100 -0.119 0.000 1.181 103 Y CB -1.276 37.190 38.460 0.009 0.000 0.976 103 Y HN 0.248 nan 8.280 nan 0.000 0.520 104 C N -0.354 118.975 119.300 0.049 0.000 2.466 104 C HA -0.124 4.343 4.460 0.012 0.000 0.278 104 C C 2.654 177.617 174.990 -0.046 0.000 1.288 104 C CA 0.687 59.724 59.018 0.033 0.000 1.722 104 C CB -0.967 26.803 27.740 0.051 0.000 2.017 104 C HN 0.497 nan 8.230 nan 0.000 0.488 105 R N 1.346 121.781 120.500 -0.109 0.000 2.120 105 R HA -0.048 4.300 4.340 0.012 0.000 0.234 105 R C 1.765 177.961 176.300 -0.174 0.000 1.123 105 R CA 1.455 57.480 56.100 -0.126 0.000 0.975 105 R CB -0.405 29.822 30.300 -0.121 0.000 0.866 105 R HN 0.726 nan 8.270 nan 0.000 0.446 106 I N -3.005 117.383 120.570 -0.302 0.000 3.735 106 I HA 0.348 4.525 4.170 0.012 0.000 0.310 106 I C 0.739 176.790 176.117 -0.110 0.000 1.270 106 I CA 0.520 61.663 61.300 -0.263 0.000 1.207 106 I CB 0.426 38.145 38.000 -0.468 0.000 1.013 106 I HN 0.178 nan 8.210 nan 0.000 0.452 107 G N 1.527 110.297 108.800 -0.050 0.000 2.132 107 G HA2 -0.210 3.757 3.960 0.012 0.000 0.234 107 G HA3 -0.210 3.757 3.960 0.012 0.000 0.234 107 G C 0.050 175.013 174.900 0.106 0.000 0.989 107 G CA 0.025 45.141 45.100 0.028 0.000 0.676 107 G HN 0.515 nan 8.290 nan 0.000 0.522 108 E N 0.156 120.430 120.200 0.124 0.000 2.947 108 E HA 0.455 4.812 4.350 0.012 0.000 0.229 108 E C 1.534 178.272 176.600 0.229 0.000 1.158 108 E CA 0.528 57.068 56.400 0.233 0.000 1.441 108 E CB -0.154 29.670 29.700 0.207 0.000 1.414 108 E HN 0.762 nan 8.360 nan 0.000 0.432 109 E N 1.492 121.848 120.200 0.260 0.000 2.114 109 E HA -0.269 4.089 4.350 0.012 0.000 0.199 109 E C 1.635 178.400 176.600 0.275 0.000 1.008 109 E CA 2.016 58.560 56.400 0.241 0.000 0.810 109 E CB -1.272 28.583 29.700 0.258 0.000 0.739 109 E HN 0.598 nan 8.360 nan 0.000 0.456 110 H N -0.466 118.723 119.070 0.199 0.000 2.518 110 H HA 0.086 4.647 4.556 0.009 0.000 0.289 110 H C 1.688 177.192 175.328 0.293 0.000 1.051 110 H CA 1.264 57.478 56.048 0.276 0.000 1.280 110 H CB -0.380 29.450 29.762 0.114 0.000 1.380 110 H HN 0.426 nan 8.280 nan 0.000 0.566 111 L N 1.028 122.075 121.223 -0.294 0.000 2.741 111 L HA 0.143 4.491 4.340 0.012 0.000 0.237 111 L C 0.769 177.509 176.870 -0.218 0.000 1.178 111 L CA -0.585 54.033 54.840 -0.369 0.000 0.973 111 L CB 0.254 41.908 42.059 -0.674 0.000 1.255 111 L HN 0.188 nan 8.230 nan 0.000 0.498 112 C N 0.971 120.275 119.300 0.006 0.000 2.550 112 C HA -0.116 4.352 4.460 0.012 0.000 0.406 112 C C 1.918 176.903 174.990 -0.008 0.000 1.366 112 C CA -0.134 58.924 59.018 0.067 0.000 1.712 112 C CB 0.210 27.987 27.740 0.061 0.000 2.613 112 C HN 0.497 nan 8.230 nan 0.000 0.608 113 D N 1.860 122.304 120.400 0.075 0.000 2.263 113 D HA -0.031 4.617 4.640 0.012 0.000 0.208 113 D C 0.849 177.126 176.300 -0.039 0.000 0.971 113 D CA 1.334 55.352 54.000 0.030 0.000 0.867 113 D CB 0.075 40.930 40.800 0.091 0.000 0.929 113 D HN 0.637 nan 8.370 nan 0.000 0.492 114 S N 1.311 116.984 115.700 -0.045 0.000 2.235 114 S HA 0.202 4.680 4.470 0.012 0.000 0.152 114 S C -2.513 172.015 174.600 -0.119 0.000 1.649 114 S CA -1.033 57.125 58.200 -0.071 0.000 1.277 114 S CB 1.929 65.121 63.200 -0.015 0.000 1.299 114 S HN 0.075 nan 8.310 nan 0.000 0.388 115 P HA 0.069 nan 4.420 nan 0.000 0.266 115 P C -0.771 176.321 177.300 -0.346 0.000 1.193 115 P CA -0.071 62.801 63.100 -0.379 0.000 0.770 115 P CB 0.585 31.715 31.700 -0.951 0.000 0.836 116 R N 2.183 122.481 120.500 -0.336 0.000 2.396 116 R HA 0.243 4.590 4.340 0.012 0.000 0.292 116 R C -0.872 175.186 176.300 -0.403 0.000 1.240 116 R CA -0.350 55.306 56.100 -0.740 0.000 1.270 116 R CB 0.484 30.181 30.300 -1.004 0.000 1.108 116 R HN 0.490 nan 8.270 nan 0.000 0.573 117 W N 4.437 125.470 121.300 -0.444 0.000 2.311 117 W HA 0.290 4.956 4.660 0.010 0.000 0.317 117 W C 0.062 176.383 176.519 -0.330 0.000 1.065 117 W CA -1.333 55.788 57.345 -0.374 0.000 1.364 117 W CB 0.297 29.630 29.460 -0.211 0.000 1.233 117 W HN 0.315 nan 8.180 nan 0.000 0.409 118 L N 3.809 124.892 121.223 -0.233 0.000 2.513 118 L HA 0.273 4.621 4.340 0.012 0.000 0.272 118 L C 1.450 178.248 176.870 -0.121 0.000 1.187 118 L CA 0.993 55.749 54.840 -0.140 0.000 0.895 118 L CB -0.189 41.740 42.059 -0.217 0.000 1.147 118 L HN 0.856 nan 8.230 nan 0.000 0.483 119 G N 2.982 111.765 108.800 -0.029 0.000 2.195 119 G HA2 -0.264 3.704 3.960 0.012 0.000 0.246 119 G HA3 -0.264 3.704 3.960 0.012 0.000 0.246 119 G C 0.596 175.503 174.900 0.011 0.000 0.984 119 G CA 0.396 45.467 45.100 -0.049 0.000 0.633 119 G HN 0.619 nan 8.290 nan 0.000 0.525 120 I N -0.198 120.401 120.570 0.049 0.000 3.739 120 I HA 0.177 4.354 4.170 0.012 0.000 0.272 120 I C 1.540 177.698 176.117 0.068 0.000 1.167 120 I CA 0.882 62.220 61.300 0.064 0.000 1.386 120 I CB 0.185 38.218 38.000 0.054 0.000 1.490 120 I HN 0.231 nan 8.210 nan 0.000 0.452 121 N N -0.148 118.627 118.700 0.125 0.000 2.240 121 N HA 0.164 4.911 4.740 0.012 0.000 0.240 121 N C -0.665 175.020 175.510 0.292 0.000 1.277 121 N CA -0.076 53.057 53.050 0.137 0.000 0.873 121 N CB 0.643 39.171 38.487 0.069 0.000 1.222 121 N HN 0.057 nan 8.380 nan 0.000 0.507 122 F N 0.734 120.660 119.950 -0.040 0.000 2.601 122 F HA 0.353 4.888 4.527 0.014 0.000 0.309 122 F C -0.261 175.511 175.800 -0.047 0.000 1.089 122 F CA -1.101 56.874 58.000 -0.041 0.000 0.940 122 F CB 1.560 40.532 39.000 -0.046 0.000 1.273 122 F HN -0.210 nan 8.300 nan 0.000 0.450 123 D N 1.628 122.073 120.400 0.075 0.000 2.525 123 D HA 0.286 4.934 4.640 0.012 0.000 0.235 123 D C 0.417 176.741 176.300 0.040 0.000 1.137 123 D CA 0.698 54.718 54.000 0.034 0.000 0.868 123 D CB 1.143 41.952 40.800 0.016 0.000 1.180 123 D HN 0.713 nan 8.370 nan 0.000 0.465 124 G N 0.085 108.878 108.800 -0.012 0.000 3.008 124 G HA2 0.460 4.427 3.960 0.012 0.000 0.181 124 G HA3 0.460 4.427 3.960 0.012 0.000 0.181 124 G C 0.453 175.347 174.900 -0.011 0.000 1.309 124 G CA 0.028 45.101 45.100 -0.044 0.000 1.009 124 G HN 0.424 nan 8.290 nan 0.000 0.584 125 A N -1.385 121.430 122.820 -0.009 0.000 2.251 125 A HA 0.284 4.611 4.320 0.012 0.000 0.209 125 A C 0.385 178.086 177.584 0.195 0.000 1.187 125 A CA 0.045 52.121 52.037 0.065 0.000 0.823 125 A CB -0.317 18.704 19.000 0.034 0.000 0.846 125 A HN 0.394 nan 8.150 nan 0.000 0.486 126 Y N 0.886 121.165 120.300 -0.035 0.000 2.889 126 Y HA 0.493 5.050 4.550 0.012 0.000 0.367 126 Y C 0.808 176.693 175.900 -0.025 0.000 1.197 126 Y CA -0.365 57.715 58.100 -0.032 0.000 1.993 126 Y CB -1.307 37.142 38.460 -0.018 0.000 2.112 126 Y HN 0.418 nan 8.280 nan 0.000 0.413 127 A N -0.345 122.532 122.820 0.095 0.000 2.540 127 A HA 0.451 4.778 4.320 0.012 0.000 0.291 127 A C 0.629 178.183 177.584 -0.050 0.000 1.083 127 A CA -0.759 51.301 52.037 0.037 0.000 0.650 127 A CB 0.674 19.715 19.000 0.068 0.000 1.292 127 A HN 0.280 nan 8.150 nan 0.000 0.435 128 E N -0.983 119.157 120.200 -0.101 0.000 2.216 128 E HA 0.036 4.393 4.350 0.012 0.000 0.192 128 E C -0.736 175.453 176.600 -0.685 0.000 0.988 128 E CA 1.252 57.437 56.400 -0.359 0.000 0.834 128 E CB 0.023 29.517 29.700 -0.343 0.000 0.772 128 E HN 0.518 nan 8.360 nan 0.000 0.479 129 Y N -0.936 119.374 120.300 0.016 0.000 2.545 129 Y HA 0.510 5.067 4.550 0.012 0.000 0.348 129 Y C -0.477 175.433 175.900 0.017 0.000 1.002 129 Y CA -1.108 57.000 58.100 0.014 0.000 1.039 129 Y CB 2.121 40.587 38.460 0.010 0.000 1.271 129 Y HN -0.290 nan 8.280 nan 0.000 0.467 130 V N 3.856 123.867 119.914 0.163 0.000 2.888 130 V HA 0.535 4.662 4.120 0.012 0.000 0.309 130 V C -1.483 174.666 176.094 0.091 0.000 1.114 130 V CA -0.789 61.571 62.300 0.099 0.000 0.940 130 V CB 1.906 33.759 31.823 0.050 0.000 1.021 130 V HN 0.663 nan 8.190 nan 0.000 0.426 131 I N 6.074 126.690 120.570 0.078 0.000 2.342 131 I HA 0.338 4.515 4.170 0.012 0.000 0.291 131 I C -0.142 176.015 176.117 0.066 0.000 1.010 131 I CA -0.132 61.210 61.300 0.071 0.000 1.308 131 I CB 1.723 39.766 38.000 0.071 0.000 1.400 131 I HN 0.370 nan 8.210 nan 0.000 0.488 132 V N 10.050 129.996 119.914 0.054 0.000 2.333 132 V HA 0.172 4.299 4.120 0.012 0.000 0.274 132 V C -1.460 174.688 176.094 0.090 0.000 1.028 132 V CA -1.251 61.077 62.300 0.047 0.000 0.851 132 V CB 1.222 33.063 31.823 0.030 0.000 1.000 132 V HN 0.589 nan 8.190 nan 0.000 0.456 133 P HA -0.174 nan 4.420 nan 0.000 0.218 133 P C 0.360 177.782 177.300 0.203 0.000 1.154 133 P CA 1.649 64.842 63.100 0.154 0.000 0.872 133 P CB 0.112 31.884 31.700 0.119 0.000 0.790 134 H N -2.805 116.354 119.070 0.150 0.000 2.947 134 H HA 0.094 4.658 4.556 0.014 0.000 0.354 134 H C 0.330 175.662 175.328 0.007 0.000 1.085 134 H CA -0.789 55.305 56.048 0.077 0.000 1.253 134 H CB 0.925 30.674 29.762 -0.022 0.000 1.757 134 H HN -0.046 nan 8.280 nan 0.000 0.523 135 Y N 3.683 124.007 120.300 0.040 0.000 2.483 135 Y HA -0.086 4.473 4.550 0.014 0.000 0.291 135 Y C 1.986 177.898 175.900 0.019 0.000 1.143 135 Y CA 1.044 59.107 58.100 -0.061 0.000 1.289 135 Y CB -0.290 38.090 38.460 -0.133 0.000 0.983 135 Y HN 0.430 nan 8.280 nan 0.000 0.556 136 K N -0.403 119.852 120.400 -0.242 0.000 2.283 136 K HA -0.176 4.152 4.320 0.012 0.000 0.202 136 K C 0.286 176.724 176.600 -0.269 0.000 1.048 136 K CA 1.287 57.367 56.287 -0.346 0.000 0.948 136 K CB -0.710 31.364 32.500 -0.710 0.000 0.742 136 K HN 0.380 nan 8.250 nan 0.000 0.458 137 Y N 1.650 121.900 120.300 -0.082 0.000 2.547 137 Y HA 0.292 4.848 4.550 0.011 0.000 0.325 137 Y C 0.515 176.343 175.900 -0.120 0.000 1.165 137 Y CA -0.128 57.881 58.100 -0.151 0.000 1.300 137 Y CB -0.342 37.988 38.460 -0.216 0.000 1.126 137 Y HN 0.025 nan 8.280 nan 0.000 0.513 138 M N -1.194 118.487 119.600 0.134 0.000 2.716 138 M HA 0.387 4.874 4.480 0.012 0.000 0.307 138 M C -1.630 174.954 176.300 0.474 0.000 1.223 138 M CA -1.055 54.363 55.300 0.197 0.000 0.871 138 M CB 2.671 35.197 32.600 -0.122 0.000 1.739 138 M HN -0.005 nan 8.290 nan 0.000 0.475 139 Y N 0.769 121.281 120.300 0.354 0.000 2.361 139 Y HA 0.367 4.924 4.550 0.012 0.000 0.328 139 Y C -1.015 175.018 175.900 0.223 0.000 1.044 139 Y CA -0.886 57.387 58.100 0.288 0.000 1.085 139 Y CB 1.501 40.044 38.460 0.138 0.000 1.194 139 Y HN 0.502 nan 8.280 nan 0.000 0.438 140 K N 6.378 126.776 120.400 -0.003 0.000 2.379 140 K HA 0.314 4.641 4.320 0.012 0.000 0.284 140 K C -0.947 175.709 176.600 0.093 0.000 1.044 140 K CA -0.044 56.282 56.287 0.065 0.000 0.974 140 K CB 0.576 33.062 32.500 -0.023 0.000 0.962 140 K HN 0.576 nan 8.250 nan 0.000 0.474 141 L N 3.663 124.971 121.223 0.142 0.000 2.312 141 L HA 0.338 4.685 4.340 0.012 0.000 0.281 141 L C 1.159 178.078 176.870 0.082 0.000 1.070 141 L CA -0.303 54.621 54.840 0.140 0.000 0.805 141 L CB 1.243 43.373 42.059 0.118 0.000 1.174 141 L HN 0.673 nan 8.230 nan 0.000 0.434 142 R N 0.427 120.973 120.500 0.076 0.000 2.428 142 R HA 0.161 4.508 4.340 0.012 0.000 0.193 142 R C 1.923 178.247 176.300 0.040 0.000 0.852 142 R CA -0.110 56.017 56.100 0.046 0.000 1.055 142 R CB 0.356 30.677 30.300 0.035 0.000 1.343 142 R HN 0.496 nan 8.270 nan 0.000 0.655 143 R N 0.453 120.981 120.500 0.045 0.000 2.105 143 R HA 0.208 4.556 4.340 0.012 0.000 0.214 143 R C 0.097 176.413 176.300 0.027 0.000 1.091 143 R CA 0.432 56.550 56.100 0.031 0.000 1.007 143 R CB 0.211 30.527 30.300 0.027 0.000 0.912 143 R HN -0.014 nan 8.270 nan 0.000 0.450 144 L N 2.488 123.731 121.223 0.032 0.000 2.439 144 L HA 0.194 4.541 4.340 0.012 0.000 0.261 144 L C -0.209 176.679 176.870 0.030 0.000 1.153 144 L CA -0.873 53.982 54.840 0.025 0.000 0.808 144 L CB 0.932 43.003 42.059 0.019 0.000 1.126 144 L HN 0.300 nan 8.230 nan 0.000 0.460 145 N N 0.457 119.170 118.700 0.022 0.000 2.485 145 N HA 0.454 5.201 4.740 0.012 0.000 0.280 145 N C 0.474 175.997 175.510 0.022 0.000 1.205 145 N CA -0.247 52.816 53.050 0.022 0.000 0.959 145 N CB 1.006 39.501 38.487 0.013 0.000 1.206 145 N HN 0.583 nan 8.380 nan 0.000 0.545 146 A N 0.147 122.980 122.820 0.021 0.000 1.903 146 A HA -0.174 4.153 4.320 0.012 0.000 0.219 146 A C 1.962 179.553 177.584 0.012 0.000 1.191 146 A CA 2.206 54.255 52.037 0.020 0.000 0.638 146 A CB -1.375 17.632 19.000 0.011 0.000 0.823 146 A HN 0.485 nan 8.150 nan 0.000 0.451 147 V N 0.069 119.985 119.914 0.003 0.000 2.332 147 V HA -0.288 3.840 4.120 0.012 0.000 0.248 147 V C 2.372 178.467 176.094 0.002 0.000 1.055 147 V CA 2.374 64.672 62.300 -0.003 0.000 1.038 147 V CB -0.908 30.910 31.823 -0.009 0.000 0.651 147 V HN 0.670 nan 8.190 nan 0.000 0.450 148 E N 0.164 120.368 120.200 0.005 0.000 2.152 148 E HA -0.078 4.279 4.350 0.012 0.000 0.192 148 E C 2.251 178.855 176.600 0.007 0.000 0.983 148 E CA 1.140 57.544 56.400 0.005 0.000 0.818 148 E CB -0.242 29.460 29.700 0.004 0.000 0.758 148 E HN 0.617 nan 8.360 nan 0.000 0.467 149 A N 1.387 124.216 122.820 0.014 0.000 1.935 149 A HA 0.147 4.474 4.320 0.012 0.000 0.214 149 A C 2.380 179.984 177.584 0.034 0.000 1.178 149 A CA 0.993 53.041 52.037 0.018 0.000 0.640 149 A CB -0.400 18.621 19.000 0.036 0.000 0.825 149 A HN 0.247 nan 8.150 nan 0.000 0.447 150 A N 0.789 123.630 122.820 0.033 0.000 1.903 150 A HA -0.126 4.201 4.320 0.012 0.000 0.219 150 A C 0.151 177.761 177.584 0.042 0.000 1.191 150 A CA 2.187 54.245 52.037 0.035 0.000 0.638 150 A CB -1.779 17.227 19.000 0.011 0.000 0.823 150 A HN 0.446 nan 8.150 nan 0.000 0.451 151 P HA -0.089 nan 4.420 nan 0.000 0.220 151 P C 1.087 178.434 177.300 0.079 0.000 1.148 151 P CA 0.541 63.672 63.100 0.051 0.000 0.803 151 P CB -0.045 31.677 31.700 0.036 0.000 0.782 152 L N -0.561 120.698 121.223 0.061 0.000 2.353 152 L HA -0.095 4.252 4.340 0.012 0.000 0.220 152 L C 2.049 178.997 176.870 0.131 0.000 1.133 152 L CA 2.052 56.924 54.840 0.054 0.000 0.798 152 L CB -2.291 39.756 42.059 -0.021 0.000 0.922 152 L HN 0.143 nan 8.230 nan 0.000 0.445 153 T N -6.344 108.327 114.554 0.195 0.000 3.160 153 T HA -0.070 4.288 4.350 0.012 0.000 0.257 153 T C 1.629 176.555 174.700 0.376 0.000 1.147 153 T CA 0.772 63.065 62.100 0.322 0.000 1.064 153 T CB -0.403 68.594 68.868 0.214 0.000 0.949 153 T HN 0.370 nan 8.240 nan 0.000 0.526 154 C N -0.478 119.008 119.300 0.310 0.000 2.958 154 C HA 0.393 4.861 4.460 0.012 0.000 0.402 154 C C 2.750 177.859 174.990 0.199 0.000 1.718 154 C CA 0.610 59.851 59.018 0.372 0.000 2.267 154 C CB 0.083 28.090 27.740 0.446 0.000 2.382 154 C HN 0.472 nan 8.230 nan 0.000 0.598 155 S N 0.942 116.735 115.700 0.155 0.000 2.406 155 S HA 0.066 4.543 4.470 0.012 0.000 0.228 155 S C 1.781 176.428 174.600 0.078 0.000 1.020 155 S CA 1.479 59.737 58.200 0.097 0.000 0.965 155 S CB -0.539 62.712 63.200 0.085 0.000 0.798 155 S HN 0.822 nan 8.310 nan 0.000 0.488 156 G N 1.501 110.352 108.800 0.084 0.000 2.404 156 G HA2 -0.121 3.847 3.960 0.012 0.000 0.215 156 G HA3 -0.121 3.847 3.960 0.012 0.000 0.215 156 G C 1.354 176.302 174.900 0.081 0.000 1.174 156 G CA 0.490 45.627 45.100 0.062 0.000 0.780 156 G HN 0.479 nan 8.290 nan 0.000 0.537 157 I N 0.441 121.068 120.570 0.094 0.000 2.439 157 I HA -0.093 4.084 4.170 0.012 0.000 0.251 157 I C 2.732 178.882 176.117 0.056 0.000 1.139 157 I CA 1.228 62.575 61.300 0.079 0.000 1.438 157 I CB 0.027 38.118 38.000 0.152 0.000 1.085 157 I HN 0.117 nan 8.210 nan 0.000 0.427 158 T N 0.142 114.707 114.554 0.018 0.000 2.737 158 T HA -0.176 4.182 4.350 0.012 0.000 0.265 158 T C 1.820 176.525 174.700 0.009 0.000 1.038 158 T CA 2.245 64.325 62.100 -0.034 0.000 1.144 158 T CB -0.435 68.405 68.868 -0.047 0.000 0.866 158 T HN 0.574 nan 8.240 nan 0.000 0.434 159 T N -0.430 114.145 114.554 0.035 0.000 2.951 159 T HA -0.068 4.289 4.350 0.012 0.000 0.268 159 T C 1.793 176.513 174.700 0.032 0.000 1.073 159 T CA 0.712 62.823 62.100 0.020 0.000 1.134 159 T CB -0.710 68.166 68.868 0.014 0.000 0.884 159 T HN 0.419 nan 8.240 nan 0.000 0.479 160 Y N 2.285 122.560 120.300 -0.042 0.000 2.128 160 Y HA -0.032 4.524 4.550 0.011 0.000 0.284 160 Y C 2.807 178.680 175.900 -0.045 0.000 1.154 160 Y CA 1.639 59.713 58.100 -0.043 0.000 1.149 160 Y CB -0.273 38.160 38.460 -0.045 0.000 0.976 160 Y HN 0.090 nan 8.280 nan 0.000 0.505 161 R N -0.039 120.566 120.500 0.175 0.000 2.090 161 R HA -0.083 4.264 4.340 0.012 0.000 0.228 161 R C 2.317 178.605 176.300 -0.020 0.000 1.110 161 R CA 1.047 57.195 56.100 0.080 0.000 0.973 161 R CB -0.442 29.878 30.300 0.033 0.000 0.869 161 R HN 0.427 nan 8.270 nan 0.000 0.440 162 A N 0.201 123.003 122.820 -0.030 0.000 1.930 162 A HA -0.081 4.246 4.320 0.012 0.000 0.217 162 A C 2.179 179.713 177.584 -0.084 0.000 1.175 162 A CA 1.337 53.346 52.037 -0.047 0.000 0.627 162 A CB -0.420 18.556 19.000 -0.041 0.000 0.815 162 A HN 0.213 nan 8.150 nan 0.000 0.443 163 V N -0.007 119.834 119.914 -0.122 0.000 2.407 163 V HA -0.238 3.890 4.120 0.012 0.000 0.248 163 V C 2.655 178.650 176.094 -0.164 0.000 1.055 163 V CA 2.059 64.265 62.300 -0.156 0.000 1.049 163 V CB -0.760 30.940 31.823 -0.206 0.000 0.662 163 V HN 0.499 nan 8.190 nan 0.000 0.455 164 R N 0.104 120.492 120.500 -0.187 0.000 2.075 164 R HA -0.105 4.242 4.340 0.012 0.000 0.232 164 R C 2.272 178.528 176.300 -0.074 0.000 1.126 164 R CA 1.160 57.175 56.100 -0.142 0.000 0.963 164 R CB -0.258 29.976 30.300 -0.111 0.000 0.858 164 R HN 0.466 nan 8.270 nan 0.000 0.435 165 K N 0.057 120.425 120.400 -0.053 0.000 2.515 165 K HA -0.009 4.319 4.320 0.012 0.000 0.196 165 K C 1.585 178.156 176.600 -0.048 0.000 1.038 165 K CA 0.725 56.994 56.287 -0.031 0.000 0.967 165 K CB 0.171 32.665 32.500 -0.011 0.000 0.780 165 K HN 0.129 nan 8.250 nan 0.000 0.483 166 A N 0.814 123.592 122.820 -0.071 0.000 2.208 166 A HA 0.009 4.337 4.320 0.012 0.000 0.209 166 A C 0.651 178.194 177.584 -0.068 0.000 1.161 166 A CA 0.159 52.149 52.037 -0.079 0.000 0.782 166 A CB -0.046 18.896 19.000 -0.096 0.000 0.816 166 A HN 0.162 nan 8.150 nan 0.000 0.477 167 S N -0.787 114.878 115.700 -0.059 0.000 3.477 167 S HA -0.154 4.323 4.470 0.012 0.000 0.371 167 S C 0.140 174.711 174.600 -0.048 0.000 0.965 167 S CA 0.713 58.884 58.200 -0.047 0.000 1.239 167 S CB -1.983 61.196 63.200 -0.036 0.000 0.918 167 S HN 0.537 nan 8.310 nan 0.000 0.498 168 L N 1.317 122.506 121.223 -0.057 0.000 2.439 168 L HA 0.667 5.014 4.340 0.012 0.000 0.261 168 L C 0.561 177.406 176.870 -0.041 0.000 1.153 168 L CA -0.489 54.320 54.840 -0.051 0.000 0.808 168 L CB 0.741 42.764 42.059 -0.060 0.000 1.126 168 L HN 0.549 nan 8.230 nan 0.000 0.460 169 D N -0.838 119.543 120.400 -0.032 0.000 2.671 169 D HA 0.284 4.931 4.640 0.012 0.000 0.273 169 D C -2.536 173.752 176.300 -0.019 0.000 1.264 169 D CA -1.340 52.645 54.000 -0.025 0.000 0.788 169 D CB 1.198 41.986 40.800 -0.020 0.000 1.324 169 D HN 0.026 nan 8.370 nan 0.000 0.424 170 P HA -0.137 nan 4.420 nan 0.000 0.218 170 P C 1.153 178.451 177.300 -0.004 0.000 1.146 170 P CA 2.175 65.270 63.100 -0.008 0.000 0.813 170 P CB -0.088 31.608 31.700 -0.007 0.000 0.778 171 T N -4.771 109.780 114.554 -0.006 0.000 3.148 171 T HA 0.106 4.463 4.350 0.012 0.000 0.253 171 T C 0.617 175.314 174.700 -0.005 0.000 1.134 171 T CA 0.213 62.310 62.100 -0.003 0.000 1.051 171 T CB -0.375 68.490 68.868 -0.005 0.000 0.959 171 T HN 0.073 nan 8.240 nan 0.000 0.525 172 K N 0.392 120.788 120.400 -0.008 0.000 2.306 172 K HA 0.631 4.958 4.320 0.012 0.000 0.236 172 K C -0.903 175.694 176.600 -0.006 0.000 1.013 172 K CA -0.868 55.412 56.287 -0.012 0.000 0.857 172 K CB 1.958 34.445 32.500 -0.022 0.000 1.214 172 K HN -0.067 nan 8.250 nan 0.000 0.449 173 T N 1.451 115.998 114.554 -0.010 0.000 2.861 173 T HA 0.419 4.777 4.350 0.012 0.000 0.287 173 T C -1.415 173.273 174.700 -0.020 0.000 1.003 173 T CA -0.685 61.413 62.100 -0.003 0.000 0.977 173 T CB 1.083 69.950 68.868 -0.001 0.000 0.996 173 T HN 0.338 nan 8.240 nan 0.000 0.448 174 L N 3.833 125.044 121.223 -0.020 0.000 2.341 174 L HA 0.822 5.169 4.340 0.012 0.000 0.278 174 L C -1.477 175.365 176.870 -0.047 0.000 1.005 174 L CA -0.927 53.885 54.840 -0.047 0.000 0.818 174 L CB 1.426 43.451 42.059 -0.056 0.000 1.259 174 L HN 0.569 nan 8.230 nan 0.000 0.418 175 L N 6.089 127.265 121.223 -0.078 0.000 2.287 175 L HA 0.617 4.965 4.340 0.012 0.000 0.287 175 L C -1.164 175.614 176.870 -0.153 0.000 1.022 175 L CA -0.197 54.585 54.840 -0.097 0.000 0.814 175 L CB 1.611 43.615 42.059 -0.092 0.000 1.217 175 L HN 0.438 nan 8.230 nan 0.000 0.420 176 V N 6.383 126.216 119.914 -0.135 0.000 2.311 176 V HA 0.331 4.459 4.120 0.012 0.000 0.275 176 V C 0.027 176.011 176.094 -0.183 0.000 1.022 176 V CA -0.721 61.492 62.300 -0.146 0.000 0.830 176 V CB 1.323 33.091 31.823 -0.092 0.000 1.012 176 V HN 0.542 nan 8.190 nan 0.000 0.452 177 V N 4.269 124.032 119.914 -0.251 0.000 2.555 177 V HA 0.520 4.648 4.120 0.012 0.000 0.286 177 V C 1.329 177.340 176.094 -0.138 0.000 1.044 177 V CA 0.845 62.967 62.300 -0.297 0.000 1.026 177 V CB 0.662 32.265 31.823 -0.367 0.000 0.981 177 V HN 1.215 nan 8.190 nan 0.000 0.480 178 G N 3.999 112.744 108.800 -0.093 0.000 2.198 178 G HA2 -0.165 3.802 3.960 0.012 0.000 0.257 178 G HA3 -0.165 3.802 3.960 0.012 0.000 0.257 178 G C 0.840 175.721 174.900 -0.032 0.000 1.042 178 G CA 0.376 45.455 45.100 -0.035 0.000 0.791 178 G HN 1.426 nan 8.290 nan 0.000 0.502 179 A N -0.571 122.223 122.820 -0.043 0.000 2.178 179 A HA 0.358 4.685 4.320 0.012 0.000 0.218 179 A C 2.469 180.045 177.584 -0.014 0.000 1.157 179 A CA 2.152 54.169 52.037 -0.033 0.000 0.689 179 A CB -0.255 18.723 19.000 -0.037 0.000 0.787 179 A HN 1.604 nan 8.150 nan 0.000 0.465 180 G N -0.783 108.015 108.800 -0.004 0.000 2.744 180 G HA2 0.369 4.336 3.960 0.012 0.000 0.211 180 G HA3 0.369 4.336 3.960 0.012 0.000 0.211 180 G C 0.859 175.767 174.900 0.013 0.000 1.146 180 G CA 0.607 45.711 45.100 0.006 0.000 0.787 180 G HN 0.713 nan 8.290 nan 0.000 0.534 181 G N -0.334 108.474 108.800 0.014 0.000 2.611 181 G HA2 0.386 4.354 3.960 0.012 0.000 0.273 181 G HA3 0.386 4.354 3.960 0.012 0.000 0.273 181 G C 1.293 176.207 174.900 0.024 0.000 1.305 181 G CA 0.208 45.323 45.100 0.025 0.000 1.010 181 G HN 0.223 nan 8.290 nan 0.000 0.509 182 G N -0.859 107.962 108.800 0.036 0.000 2.453 182 G HA2 -0.140 3.828 3.960 0.012 0.000 0.215 182 G HA3 -0.140 3.828 3.960 0.012 0.000 0.215 182 G C 1.688 176.604 174.900 0.027 0.000 1.201 182 G CA 0.877 45.997 45.100 0.035 0.000 0.784 182 G HN 0.352 nan 8.290 nan 0.000 0.545 183 L N 1.743 122.982 121.223 0.027 0.000 1.989 183 L HA 0.024 4.371 4.340 0.012 0.000 0.211 183 L C 3.137 180.008 176.870 0.002 0.000 1.071 183 L CA 1.877 56.727 54.840 0.016 0.000 0.749 183 L CB -1.453 40.611 42.059 0.008 0.000 0.890 183 L HN 0.281 nan 8.230 nan 0.000 0.431 184 G N -1.228 107.569 108.800 -0.005 0.000 2.476 184 G HA2 -0.355 3.612 3.960 0.012 0.000 0.218 184 G HA3 -0.355 3.612 3.960 0.012 0.000 0.218 184 G C 1.542 176.432 174.900 -0.016 0.000 1.164 184 G CA 1.743 46.832 45.100 -0.018 0.000 0.768 184 G HN 0.495 nan 8.290 nan 0.000 0.560 185 T N -1.620 112.931 114.554 -0.006 0.000 2.951 185 T HA -0.014 4.344 4.350 0.012 0.000 0.268 185 T C 2.267 176.963 174.700 -0.006 0.000 1.073 185 T CA 1.566 63.663 62.100 -0.006 0.000 1.134 185 T CB -0.154 68.714 68.868 0.000 0.000 0.884 185 T HN 0.155 nan 8.240 nan 0.000 0.479 186 M N 2.483 122.083 119.600 -0.000 0.000 2.099 186 M HA 0.292 4.779 4.480 0.012 0.000 0.262 186 M C 2.504 178.801 176.300 -0.005 0.000 1.067 186 M CA 1.491 56.793 55.300 0.004 0.000 1.124 186 M CB -1.062 31.547 32.600 0.015 0.000 1.353 186 M HN 0.316 nan 8.290 nan 0.000 0.410 187 A N -0.704 122.107 122.820 -0.014 0.000 1.883 187 A HA -0.129 4.198 4.320 0.012 0.000 0.217 187 A C 2.169 179.730 177.584 -0.039 0.000 1.186 187 A CA 2.234 54.252 52.037 -0.032 0.000 0.624 187 A CB -1.396 17.578 19.000 -0.043 0.000 0.822 187 A HN 0.406 nan 8.150 nan 0.000 0.444 188 V N -0.006 119.888 119.914 -0.033 0.000 2.295 188 V HA -0.337 3.791 4.120 0.012 0.000 0.246 188 V C 2.667 178.743 176.094 -0.030 0.000 1.049 188 V CA 2.265 64.545 62.300 -0.033 0.000 1.024 188 V CB -1.034 30.773 31.823 -0.027 0.000 0.648 188 V HN 0.627 nan 8.190 nan 0.000 0.447 189 Q N -0.563 119.223 119.800 -0.022 0.000 2.061 189 Q HA -0.197 4.150 4.340 0.012 0.000 0.204 189 Q C 2.302 178.289 176.000 -0.022 0.000 0.984 189 Q CA 1.980 57.772 55.803 -0.019 0.000 0.846 189 Q CB -0.284 28.448 28.738 -0.010 0.000 0.902 189 Q HN 0.600 nan 8.270 nan 0.000 0.421 190 I N 0.452 121.008 120.570 -0.023 0.000 2.252 190 I HA -0.256 3.921 4.170 0.012 0.000 0.245 190 I C 2.474 178.550 176.117 -0.069 0.000 1.102 190 I CA 0.864 62.143 61.300 -0.035 0.000 1.385 190 I CB -0.442 37.538 38.000 -0.034 0.000 1.064 190 I HN 0.140 nan 8.210 nan 0.000 0.414 191 A N 1.019 123.797 122.820 -0.070 0.000 1.883 191 A HA -0.298 4.029 4.320 0.012 0.000 0.217 191 A C 2.341 179.891 177.584 -0.056 0.000 1.186 191 A CA 2.296 54.288 52.037 -0.074 0.000 0.624 191 A CB -0.582 18.378 19.000 -0.066 0.000 0.822 191 A HN 0.365 nan 8.150 nan 0.000 0.444 192 K N -0.312 120.063 120.400 -0.043 0.000 2.097 192 K HA 0.014 4.341 4.320 0.012 0.000 0.205 192 K C 1.910 178.491 176.600 -0.032 0.000 1.050 192 K CA 1.349 57.614 56.287 -0.035 0.000 0.938 192 K CB -0.331 32.150 32.500 -0.032 0.000 0.718 192 K HN 0.340 nan 8.250 nan 0.000 0.442 193 A N 0.216 123.017 122.820 -0.031 0.000 2.066 193 A HA -0.011 4.316 4.320 0.012 0.000 0.218 193 A C 1.861 179.430 177.584 -0.026 0.000 1.157 193 A CA 1.385 53.409 52.037 -0.022 0.000 0.670 193 A CB -0.127 18.866 19.000 -0.012 0.000 0.804 193 A HN 0.319 nan 8.150 nan 0.000 0.453 194 V N -3.639 116.248 119.914 -0.045 0.000 3.451 194 V HA 0.190 4.318 4.120 0.012 0.000 0.288 194 V C 1.401 177.460 176.094 -0.060 0.000 1.502 194 V CA 1.192 63.460 62.300 -0.054 0.000 1.026 194 V CB -0.049 31.720 31.823 -0.090 0.000 0.840 194 V HN 0.533 nan 8.190 nan 0.000 0.437 195 S N -0.290 115.375 115.700 -0.058 0.000 2.599 195 S HA 0.467 4.945 4.470 0.012 0.000 0.236 195 S C 1.929 176.508 174.600 -0.036 0.000 1.077 195 S CA 1.192 59.360 58.200 -0.053 0.000 0.906 195 S CB 0.581 63.743 63.200 -0.063 0.000 0.804 195 S HN 1.880 nan 8.310 nan 0.000 0.497 196 G N 1.628 110.410 108.800 -0.031 0.000 2.179 196 G HA2 -0.144 3.824 3.960 0.012 0.000 0.260 196 G HA3 -0.144 3.824 3.960 0.012 0.000 0.260 196 G C 0.381 175.271 174.900 -0.017 0.000 0.977 196 G CA 0.203 45.291 45.100 -0.021 0.000 0.641 196 G HN 1.338 nan 8.290 nan 0.000 0.533 197 A N 0.032 122.839 122.820 -0.021 0.000 2.366 197 A HA 0.654 4.981 4.320 0.012 0.000 0.249 197 A C 0.850 178.434 177.584 0.000 0.000 1.084 197 A CA 1.076 53.105 52.037 -0.013 0.000 0.794 197 A CB 0.272 19.258 19.000 -0.024 0.000 1.034 197 A HN 0.782 nan 8.150 nan 0.000 0.491 198 T N 1.538 116.105 114.554 0.022 0.000 2.851 198 T HA 0.420 4.778 4.350 0.012 0.000 0.298 198 T C -0.056 174.678 174.700 0.058 0.000 0.977 198 T CA 0.687 62.823 62.100 0.060 0.000 1.126 198 T CB -0.167 68.767 68.868 0.112 0.000 0.916 198 T HN 0.361 nan 8.240 nan 0.000 0.529 199 I N 3.969 124.577 120.570 0.062 0.000 2.389 199 I HA 0.442 4.620 4.170 0.012 0.000 0.288 199 I C -0.279 175.896 176.117 0.096 0.000 0.999 199 I CA -0.612 60.713 61.300 0.042 0.000 1.129 199 I CB 1.429 39.428 38.000 -0.001 0.000 1.288 199 I HN 0.448 nan 8.210 nan 0.000 0.444 200 I N 5.309 125.926 120.570 0.079 0.000 2.362 200 I HA 0.496 4.673 4.170 0.012 0.000 0.289 200 I C 0.465 176.597 176.117 0.024 0.000 0.994 200 I CA -0.362 60.997 61.300 0.099 0.000 1.158 200 I CB 1.757 39.797 38.000 0.066 0.000 1.315 200 I HN 0.627 nan 8.210 nan 0.000 0.451 201 G N 5.017 113.834 108.800 0.029 0.000 2.416 201 G HA2 0.586 4.553 3.960 0.012 0.000 0.329 201 G HA3 0.586 4.553 3.960 0.012 0.000 0.329 201 G C -1.480 173.416 174.900 -0.008 0.000 1.173 201 G CA -0.485 44.608 45.100 -0.012 0.000 0.929 201 G HN 0.379 nan 8.290 nan 0.000 0.475 202 V N 1.943 121.828 119.914 -0.048 0.000 2.588 202 V HA 0.733 4.861 4.120 0.012 0.000 0.304 202 V C -1.498 174.583 176.094 -0.022 0.000 1.042 202 V CA -0.691 61.594 62.300 -0.024 0.000 0.877 202 V CB 1.887 33.686 31.823 -0.039 0.000 0.996 202 V HN 0.814 nan 8.190 nan 0.000 0.425 203 D N 2.340 122.751 120.400 0.019 0.000 2.664 203 D HA 0.402 5.050 4.640 0.012 0.000 0.292 203 D C 0.409 176.737 176.300 0.047 0.000 1.214 203 D CA 0.317 54.333 54.000 0.027 0.000 0.932 203 D CB 2.687 43.497 40.800 0.017 0.000 1.420 203 D HN 0.480 nan 8.370 nan 0.000 0.471 204 V N -2.090 117.851 119.914 0.045 0.000 2.795 204 V HA 0.449 4.577 4.120 0.012 0.000 0.243 204 V C 1.094 177.210 176.094 0.035 0.000 1.069 204 V CA 1.012 63.340 62.300 0.046 0.000 1.089 204 V CB -0.541 31.310 31.823 0.046 0.000 0.756 204 V HN 0.587 nan 8.190 nan 0.000 0.471 205 R N 0.092 120.610 120.500 0.031 0.000 2.596 205 R HA 0.778 5.125 4.340 0.012 0.000 0.267 205 R C 1.460 177.775 176.300 0.024 0.000 1.026 205 R CA 0.401 56.516 56.100 0.026 0.000 1.087 205 R CB -0.310 30.005 30.300 0.025 0.000 1.132 205 R HN 0.634 nan 8.270 nan 0.000 0.531 206 E N 0.537 120.749 120.200 0.022 0.000 2.106 206 E HA -0.166 4.192 4.350 0.012 0.000 0.192 206 E C 1.804 178.415 176.600 0.018 0.000 0.984 206 E CA 1.823 58.234 56.400 0.020 0.000 0.806 206 E CB -0.462 nan 29.700 nan 0.000 0.750 206 E HN 0.868 nan 8.360 nan 0.000 0.458 207 E N 0.652 120.863 120.200 0.017 0.000 2.058 207 E HA -0.018 4.340 4.350 0.012 0.000 0.194 207 E C 2.377 178.987 176.600 0.016 0.000 0.997 207 E CA 1.383 57.793 56.400 0.016 0.000 0.801 207 E CB -0.419 29.292 29.700 0.017 0.000 0.746 207 E HN 0.543 nan 8.360 nan 0.000 0.450 208 A N 0.837 123.668 122.820 0.019 0.000 1.865 208 A HA -0.213 4.114 4.320 0.012 0.000 0.217 208 A C 2.557 180.150 177.584 0.015 0.000 1.191 208 A CA 1.816 53.864 52.037 0.018 0.000 0.623 208 A CB -1.063 17.951 19.000 0.022 0.000 0.826 208 A HN 0.154 nan 8.150 nan 0.000 0.444 209 V N 0.200 120.124 119.914 0.018 0.000 2.380 209 V HA -0.291 3.836 4.120 0.012 0.000 0.251 209 V C 2.635 178.736 176.094 0.012 0.000 1.063 209 V CA 2.616 64.927 62.300 0.018 0.000 1.055 209 V CB -0.797 31.040 31.823 0.024 0.000 0.657 209 V HN 0.773 nan 8.190 nan 0.000 0.455 210 E N 0.734 120.940 120.200 0.011 0.000 2.077 210 E HA -0.170 4.187 4.350 0.012 0.000 0.193 210 E C 2.134 178.736 176.600 0.003 0.000 0.989 210 E CA 1.690 58.094 56.400 0.006 0.000 0.800 210 E CB -0.522 29.182 29.700 0.007 0.000 0.746 210 E HN 0.511 nan 8.360 nan 0.000 0.452 211 A N 0.798 123.621 122.820 0.005 0.000 1.933 211 A HA -0.054 4.274 4.320 0.012 0.000 0.218 211 A C 2.448 180.031 177.584 -0.001 0.000 1.175 211 A CA 2.085 54.124 52.037 0.003 0.000 0.628 211 A CB -1.035 17.969 19.000 0.007 0.000 0.814 211 A HN 0.399 nan 8.150 nan 0.000 0.444 212 A N -0.394 122.426 122.820 -0.001 0.000 1.933 212 A HA -0.169 4.159 4.320 0.012 0.000 0.218 212 A C 2.136 179.714 177.584 -0.011 0.000 1.175 212 A CA 1.970 54.004 52.037 -0.006 0.000 0.628 212 A CB -0.417 18.581 19.000 -0.003 0.000 0.814 212 A HN 0.547 nan 8.150 nan 0.000 0.444 213 K N -0.617 119.777 120.400 -0.010 0.000 2.057 213 K HA -0.127 4.200 4.320 0.012 0.000 0.206 213 K C 2.272 178.858 176.600 -0.023 0.000 1.050 213 K CA 1.288 57.562 56.287 -0.021 0.000 0.935 213 K CB -0.120 32.368 32.500 -0.019 0.000 0.715 213 K HN 0.382 nan 8.250 nan 0.000 0.439 214 R N 0.019 120.510 120.500 -0.016 0.000 2.105 214 R HA -0.087 4.260 4.340 0.012 0.000 0.239 214 R C 2.162 178.453 176.300 -0.016 0.000 1.135 214 R CA 1.397 57.488 56.100 -0.015 0.000 0.967 214 R CB -0.332 29.963 30.300 -0.009 0.000 0.861 214 R HN 0.219 nan 8.270 nan 0.000 0.442 215 A N -0.462 122.349 122.820 -0.015 0.000 2.172 215 A HA 0.092 4.419 4.320 0.012 0.000 0.216 215 A C 1.490 179.061 177.584 -0.021 0.000 1.154 215 A CA 1.284 53.312 52.037 -0.015 0.000 0.701 215 A CB -0.276 18.716 19.000 -0.013 0.000 0.789 215 A HN 0.494 nan 8.150 nan 0.000 0.465 216 G N -2.834 105.950 108.800 -0.027 0.000 2.159 216 G HA2 0.224 4.191 3.960 0.012 0.000 0.170 216 G HA3 0.224 4.191 3.960 0.012 0.000 0.170 216 G C 0.299 175.172 174.900 -0.045 0.000 1.007 216 G CA 0.052 45.130 45.100 -0.036 0.000 0.672 216 G HN 1.474 nan 8.290 nan 0.000 0.507 217 A N 0.316 123.113 122.820 -0.040 0.000 2.498 217 A HA 0.500 4.827 4.320 0.012 0.000 0.239 217 A C 1.244 178.777 177.584 -0.085 0.000 1.068 217 A CA 0.912 52.926 52.037 -0.039 0.000 0.766 217 A CB 0.296 19.286 19.000 -0.016 0.000 1.003 217 A HN 0.221 nan 8.150 nan 0.000 0.497 218 D N -0.097 120.237 120.400 -0.109 0.000 2.194 218 D HA 0.020 4.667 4.640 0.012 0.000 0.204 218 D C -0.559 175.395 176.300 -0.577 0.000 0.964 218 D CA 1.789 55.600 54.000 -0.314 0.000 0.846 218 D CB 0.069 40.707 40.800 -0.270 0.000 0.962 218 D HN 0.624 nan 8.370 nan 0.000 0.490 219 Y N -0.689 119.605 120.300 -0.011 0.000 2.504 219 Y HA 0.337 4.894 4.550 0.011 0.000 0.344 219 Y C -0.144 175.752 175.900 -0.008 0.000 1.023 219 Y CA -1.273 56.823 58.100 -0.006 0.000 1.020 219 Y CB 2.108 40.566 38.460 -0.003 0.000 1.282 219 Y HN -0.324 nan 8.280 nan 0.000 0.454 220 V N 0.875 120.877 119.914 0.146 0.000 2.914 220 V HA 0.808 4.935 4.120 0.012 0.000 0.314 220 V C -0.974 175.171 176.094 0.085 0.000 1.084 220 V CA -1.038 61.312 62.300 0.083 0.000 0.963 220 V CB 2.389 34.238 31.823 0.043 0.000 1.025 220 V HN 0.699 nan 8.190 nan 0.000 0.432 221 I N 2.648 123.256 120.570 0.064 0.000 2.534 221 I HA 0.426 4.603 4.170 0.012 0.000 0.288 221 I C -0.922 175.230 176.117 0.058 0.000 1.077 221 I CA -0.466 60.873 61.300 0.065 0.000 1.051 221 I CB 2.222 40.266 38.000 0.073 0.000 1.234 221 I HN 0.743 nan 8.210 nan 0.000 0.425 222 N N 4.642 123.375 118.700 0.054 0.000 2.500 222 N HA 0.312 5.059 4.740 0.012 0.000 0.236 222 N C 0.622 176.168 175.510 0.059 0.000 1.022 222 N CA -0.065 53.016 53.050 0.050 0.000 0.935 222 N CB 1.833 40.344 38.487 0.040 0.000 1.147 222 N HN 0.799 nan 8.380 nan 0.000 0.512 223 A N 2.714 125.580 122.820 0.077 0.000 2.121 223 A HA -0.069 4.258 4.320 0.012 0.000 0.218 223 A C 2.074 179.694 177.584 0.060 0.000 1.154 223 A CA 1.065 53.155 52.037 0.088 0.000 0.679 223 A CB -0.131 18.951 19.000 0.138 0.000 0.795 223 A HN 0.642 nan 8.150 nan 0.000 0.458 224 S N -0.578 115.152 115.700 0.049 0.000 2.383 224 S HA -0.111 4.367 4.470 0.012 0.000 0.227 224 S C 1.877 176.494 174.600 0.029 0.000 1.026 224 S CA 1.557 59.778 58.200 0.035 0.000 0.981 224 S CB -0.228 62.990 63.200 0.030 0.000 0.818 224 S HN 0.526 nan 8.310 nan 0.000 0.472 225 M N 1.378 120.997 119.600 0.031 0.000 2.257 225 M HA 0.183 4.671 4.480 0.012 0.000 0.229 225 M C 1.046 177.362 176.300 0.026 0.000 1.199 225 M CA 0.739 56.054 55.300 0.026 0.000 1.186 225 M CB -1.637 30.978 32.600 0.026 0.000 1.164 225 M HN 0.279 nan 8.290 nan 0.000 0.456 226 Q N 1.256 121.075 119.800 0.031 0.000 2.443 226 Q HA 0.160 4.507 4.340 0.012 0.000 0.232 226 Q C -0.337 175.683 176.000 0.033 0.000 1.026 226 Q CA -0.443 55.378 55.803 0.029 0.000 0.924 226 Q CB 0.560 29.317 28.738 0.032 0.000 1.256 226 Q HN 0.246 nan 8.270 nan 0.000 0.519 227 D N 1.129 121.544 120.400 0.026 0.000 2.336 227 D HA 0.102 4.750 4.640 0.012 0.000 0.249 227 D C -1.794 174.529 176.300 0.039 0.000 1.213 227 D CA -1.967 52.047 54.000 0.023 0.000 0.870 227 D CB 1.238 42.044 40.800 0.009 0.000 1.076 227 D HN 0.267 nan 8.370 nan 0.000 0.483 228 P HA -0.158 nan 4.420 nan 0.000 0.214 228 P C 1.732 179.089 177.300 0.096 0.000 1.163 228 P CA 1.070 64.242 63.100 0.120 0.000 0.889 228 P CB 0.222 32.053 31.700 0.217 0.000 0.790 229 L N -1.426 119.828 121.223 0.052 0.000 2.083 229 L HA -0.183 4.164 4.340 0.012 0.000 0.209 229 L C 2.477 179.363 176.870 0.026 0.000 1.083 229 L CA 1.654 56.518 54.840 0.040 0.000 0.752 229 L CB -1.272 40.789 42.059 0.004 0.000 0.899 229 L HN -0.030 nan 8.230 nan 0.000 0.433 230 A N -0.017 122.813 122.820 0.016 0.000 1.873 230 A HA -0.224 4.103 4.320 0.012 0.000 0.215 230 A C 2.213 179.798 177.584 0.002 0.000 1.186 230 A CA 1.709 53.750 52.037 0.007 0.000 0.616 230 A CB -0.419 18.584 19.000 0.005 0.000 0.823 230 A HN 0.343 nan 8.150 nan 0.000 0.442 231 E N 0.313 120.519 120.200 0.010 0.000 2.077 231 E HA -0.125 4.232 4.350 0.012 0.000 0.193 231 E C 1.704 178.285 176.600 -0.031 0.000 0.989 231 E CA 1.344 57.741 56.400 -0.005 0.000 0.800 231 E CB -0.374 29.335 29.700 0.016 0.000 0.746 231 E HN 0.650 nan 8.360 nan 0.000 0.452 232 I N 0.160 120.728 120.570 -0.004 0.000 2.226 232 I HA -0.251 3.926 4.170 0.012 0.000 0.245 232 I C 2.323 178.418 176.117 -0.036 0.000 1.100 232 I CA 0.824 62.113 61.300 -0.019 0.000 1.374 232 I CB -0.246 37.777 38.000 0.038 0.000 1.057 232 I HN 0.041 nan 8.210 nan 0.000 0.413 233 R N 0.542 121.033 120.500 -0.016 0.000 2.096 233 R HA -0.137 4.210 4.340 0.012 0.000 0.235 233 R C 2.240 178.518 176.300 -0.038 0.000 1.127 233 R CA 1.131 57.219 56.100 -0.019 0.000 0.968 233 R CB -0.818 29.479 30.300 -0.005 0.000 0.861 233 R HN 0.416 nan 8.270 nan 0.000 0.440 234 R N 0.802 121.274 120.500 -0.045 0.000 2.075 234 R HA -0.060 4.288 4.340 0.012 0.000 0.230 234 R C 2.377 178.618 176.300 -0.099 0.000 1.140 234 R CA 1.535 57.601 56.100 -0.057 0.000 0.928 234 R CB -0.358 29.912 30.300 -0.049 0.000 0.834 234 R HN 0.112 nan 8.270 nan 0.000 0.429 235 I N 0.830 121.302 120.570 -0.163 0.000 2.208 235 I HA -0.259 3.918 4.170 0.012 0.000 0.245 235 I C 2.144 178.131 176.117 -0.217 0.000 1.097 235 I CA 1.977 63.096 61.300 -0.303 0.000 1.363 235 I CB -0.544 37.146 38.000 -0.516 0.000 1.051 235 I HN 0.436 nan 8.210 nan 0.000 0.413 236 T N -2.565 111.906 114.554 -0.138 0.000 3.129 236 T HA 0.101 4.459 4.350 0.012 0.000 0.251 236 T C 0.539 175.208 174.700 -0.053 0.000 1.117 236 T CA -0.157 61.893 62.100 -0.084 0.000 1.034 236 T CB -0.301 68.534 68.868 -0.055 0.000 0.968 236 T HN 0.451 nan 8.240 nan 0.000 0.526 237 E N 0.687 120.855 120.200 -0.054 0.000 2.320 237 E HA -0.213 4.144 4.350 0.012 0.000 0.234 237 E C 0.404 176.992 176.600 -0.021 0.000 1.183 237 E CA 0.280 56.661 56.400 -0.032 0.000 0.713 237 E CB -2.188 27.497 29.700 -0.024 0.000 1.226 237 E HN 0.518 nan 8.360 nan 0.000 0.382 238 S N -2.227 113.461 115.700 -0.020 0.000 2.929 238 S HA -0.336 4.142 4.470 0.012 0.000 0.271 238 S C 1.367 175.965 174.600 -0.004 0.000 1.295 238 S CA 1.971 60.166 58.200 -0.009 0.000 1.277 238 S CB -0.652 62.545 63.200 -0.005 0.000 1.557 238 S HN 0.577 nan 8.310 nan 0.000 0.666 239 K N 1.468 121.863 120.400 -0.008 0.000 2.057 239 K HA 0.190 4.518 4.320 0.012 0.000 0.206 239 K C 1.087 177.689 176.600 0.002 0.000 1.050 239 K CA 1.425 57.710 56.287 -0.004 0.000 0.935 239 K CB -0.339 32.156 32.500 -0.008 0.000 0.715 239 K HN 0.849 nan 8.250 nan 0.000 0.439 240 G N 0.249 109.049 108.800 -0.001 0.000 2.663 240 G HA2 -0.186 3.782 3.960 0.012 0.000 0.686 240 G HA3 -0.186 3.782 3.960 0.012 0.000 0.686 240 G C -0.512 174.389 174.900 0.001 0.000 1.288 240 G CA -0.389 44.717 45.100 0.010 0.000 0.836 240 G HN 0.477 nan 8.290 nan 0.000 0.584 241 V N -1.807 118.111 119.914 0.007 0.000 2.686 241 V HA 0.604 4.731 4.120 0.012 0.000 0.295 241 V C 1.010 177.093 176.094 -0.019 0.000 1.057 241 V CA 0.440 62.734 62.300 -0.010 0.000 1.012 241 V CB 1.761 33.576 31.823 -0.013 0.000 1.006 241 V HN 0.695 nan 8.190 nan 0.000 0.477 242 D N 2.420 122.802 120.400 -0.029 0.000 2.347 242 D HA 0.302 4.949 4.640 0.012 0.000 0.215 242 D C 0.649 176.914 176.300 -0.058 0.000 0.976 242 D CA 1.575 55.553 54.000 -0.038 0.000 0.884 242 D CB 0.869 41.649 40.800 -0.034 0.000 0.915 242 D HN 0.955 nan 8.370 nan 0.000 0.526 243 A N 0.144 122.922 122.820 -0.071 0.000 2.577 243 A HA 0.491 4.818 4.320 0.012 0.000 0.297 243 A C -1.260 176.235 177.584 -0.148 0.000 1.060 243 A CA -0.602 51.370 52.037 -0.108 0.000 0.697 243 A CB 1.547 20.486 19.000 -0.103 0.000 1.281 243 A HN -0.092 nan 8.150 nan 0.000 0.402 244 V N 2.319 122.083 119.914 -0.249 0.000 2.604 244 V HA 0.558 4.686 4.120 0.012 0.000 0.305 244 V C -0.518 175.306 176.094 -0.451 0.000 1.043 244 V CA -0.320 61.752 62.300 -0.381 0.000 0.888 244 V CB 1.817 33.281 31.823 -0.598 0.000 0.995 244 V HN 0.728 nan 8.190 nan 0.000 0.429 245 I N 3.328 123.695 120.570 -0.339 0.000 2.390 245 I HA 0.343 4.521 4.170 0.012 0.000 0.283 245 I C -0.826 175.151 176.117 -0.232 0.000 1.016 245 I CA -0.195 60.955 61.300 -0.251 0.000 1.151 245 I CB 1.503 39.412 38.000 -0.153 0.000 1.293 245 I HN 0.549 nan 8.210 nan 0.000 0.458 246 D N 8.335 128.612 120.400 -0.205 0.000 2.485 246 D HA 0.303 4.950 4.640 0.012 0.000 0.221 246 D C -0.378 175.975 176.300 0.089 0.000 1.112 246 D CA -0.321 53.654 54.000 -0.042 0.000 0.911 246 D CB 0.650 41.513 40.800 0.105 0.000 1.019 246 D HN 0.320 nan 8.370 nan 0.000 0.516 247 L N 3.577 124.813 121.223 0.021 0.000 2.360 247 L HA 0.194 4.542 4.340 0.012 0.000 0.276 247 L C 0.827 177.694 176.870 -0.004 0.000 1.121 247 L CA -0.543 54.306 54.840 0.015 0.000 0.845 247 L CB 0.187 42.235 42.059 -0.018 0.000 1.143 247 L HN 0.308 nan 8.230 nan 0.000 0.452 248 N N 2.230 120.891 118.700 -0.065 0.000 2.688 248 N HA -0.250 4.498 4.740 0.012 0.000 0.258 248 N C -0.297 175.086 175.510 -0.211 0.000 1.016 248 N CA 0.761 53.681 53.050 -0.216 0.000 0.747 248 N CB -1.233 37.147 38.487 -0.177 0.000 0.895 248 N HN 0.654 nan 8.380 nan 0.000 0.543 249 Y N -0.622 119.707 120.300 0.048 0.000 2.285 249 Y HA 0.342 4.899 4.550 0.012 0.000 0.356 249 Y C 1.221 177.168 175.900 0.078 0.000 1.267 249 Y CA -0.320 57.835 58.100 0.091 0.000 1.574 249 Y CB 0.166 38.710 38.460 0.139 0.000 1.378 249 Y HN 0.306 nan 8.280 nan 0.000 0.679 250 S N -1.927 113.973 115.700 0.332 0.000 2.705 250 S HA 0.241 4.719 4.470 0.012 0.000 0.280 250 S C 0.476 175.223 174.600 0.245 0.000 1.174 250 S CA -0.378 57.950 58.200 0.214 0.000 0.823 250 S CB 1.409 64.682 63.200 0.121 0.000 1.162 250 S HN 0.879 nan 8.310 nan 0.000 0.487 251 E N 0.638 120.935 120.200 0.161 0.000 2.153 251 E HA -0.155 4.202 4.350 0.012 0.000 0.194 251 E C 1.292 177.964 176.600 0.119 0.000 0.988 251 E CA 1.047 57.526 56.400 0.131 0.000 0.811 251 E CB -0.044 29.715 29.700 0.098 0.000 0.746 251 E HN 0.457 nan 8.360 nan 0.000 0.466 252 K N 0.098 120.568 120.400 0.117 0.000 1.973 252 K HA -0.124 4.204 4.320 0.012 0.000 0.210 252 K C 2.545 179.228 176.600 0.139 0.000 1.045 252 K CA 1.944 58.292 56.287 0.101 0.000 0.937 252 K CB -1.191 31.367 32.500 0.097 0.000 0.721 252 K HN 0.362 nan 8.250 nan 0.000 0.438 253 T N 0.804 115.506 114.554 0.246 0.000 2.699 253 T HA -0.141 4.216 4.350 0.012 0.000 0.268 253 T C 2.170 177.090 174.700 0.367 0.000 1.036 253 T CA 1.316 63.675 62.100 0.430 0.000 1.147 253 T CB -0.586 68.564 68.868 0.470 0.000 0.862 253 T HN 0.108 nan 8.240 nan 0.000 0.446 254 L N 1.758 123.125 121.223 0.240 0.000 2.275 254 L HA 0.005 4.352 4.340 0.012 0.000 0.215 254 L C 2.933 179.830 176.870 0.045 0.000 1.119 254 L CA 1.358 56.248 54.840 0.083 0.000 0.790 254 L CB -0.587 41.474 42.059 0.004 0.000 0.919 254 L HN 0.534 nan 8.230 nan 0.000 0.443 255 S N -2.339 113.403 115.700 0.070 0.000 2.548 255 S HA 0.074 4.551 4.470 0.012 0.000 0.215 255 S C 1.448 176.050 174.600 0.003 0.000 0.976 255 S CA -0.082 58.145 58.200 0.045 0.000 0.908 255 S CB 0.361 63.584 63.200 0.037 0.000 0.781 255 S HN 0.124 nan 8.310 nan 0.000 0.519 256 V N -0.096 119.792 119.914 -0.044 0.000 2.784 256 V HA 0.171 4.298 4.120 0.012 0.000 0.231 256 V C 1.702 177.687 176.094 -0.182 0.000 1.128 256 V CA 0.563 62.735 62.300 -0.213 0.000 1.178 256 V CB -0.872 30.641 31.823 -0.516 0.000 0.943 256 V HN 0.380 nan 8.190 nan 0.000 0.500 257 Y N 0.655 121.072 120.300 0.194 0.000 2.403 257 Y HA -0.030 4.527 4.550 0.012 0.000 0.291 257 Y C -0.402 175.698 175.900 0.333 0.000 1.143 257 Y CA 0.689 58.949 58.100 0.267 0.000 1.257 257 Y CB -1.968 36.691 38.460 0.332 0.000 0.984 257 Y HN 0.390 nan 8.280 nan 0.000 0.550 258 P HA -0.139 nan 4.420 nan 0.000 0.225 258 P C 0.922 178.389 177.300 0.278 0.000 1.148 258 P CA 1.589 64.830 63.100 0.235 0.000 0.779 258 P CB -0.009 31.756 31.700 0.110 0.000 0.780 259 K N -0.714 119.825 120.400 0.233 0.000 2.365 259 K HA 0.070 4.398 4.320 0.012 0.000 0.199 259 K C 1.806 178.490 176.600 0.141 0.000 1.045 259 K CA 0.924 57.312 56.287 0.169 0.000 0.962 259 K CB -0.235 32.315 32.500 0.084 0.000 0.759 259 K HN 0.074 nan 8.250 nan 0.000 0.469 260 A N 1.065 123.989 122.820 0.173 0.000 2.208 260 A HA 0.086 4.413 4.320 0.012 0.000 0.209 260 A C 0.770 178.421 177.584 0.111 0.000 1.161 260 A CA 0.018 52.142 52.037 0.144 0.000 0.782 260 A CB -0.188 18.931 19.000 0.200 0.000 0.816 260 A HN 0.116 nan 8.150 nan 0.000 0.477 261 L N 0.810 122.106 121.223 0.121 0.000 2.499 261 L HA 0.278 4.625 4.340 0.012 0.000 0.273 261 L C 0.915 177.809 176.870 0.039 0.000 1.195 261 L CA -0.433 54.446 54.840 0.064 0.000 0.882 261 L CB 0.639 42.716 42.059 0.030 0.000 1.133 261 L HN 0.334 nan 8.230 nan 0.000 0.483 262 A N 4.615 127.443 122.820 0.013 0.000 2.272 262 A HA 0.363 4.690 4.320 0.012 0.000 0.275 262 A C 0.021 177.604 177.584 -0.002 0.000 1.096 262 A CA -0.605 51.437 52.037 0.007 0.000 0.822 262 A CB 0.349 19.347 19.000 -0.003 0.000 1.088 262 A HN 0.713 nan 8.150 nan 0.000 0.495 263 K N 0.460 120.861 120.400 0.001 0.000 2.485 263 K HA 0.110 4.437 4.320 0.012 0.000 0.277 263 K C 0.064 176.654 176.600 -0.018 0.000 0.990 263 K CA 0.599 56.884 56.287 -0.003 0.000 0.994 263 K CB 0.108 32.610 32.500 0.004 0.000 0.906 263 K HN 0.706 nan 8.250 nan 0.000 0.488 264 Q N -1.372 118.412 119.800 -0.027 0.000 2.406 264 Q HA -0.179 4.168 4.340 0.012 0.000 0.236 264 Q C 0.310 176.277 176.000 -0.055 0.000 0.799 264 Q CA 0.713 56.494 55.803 -0.037 0.000 1.286 264 Q CB -1.721 27.002 28.738 -0.025 0.000 1.615 264 Q HN 0.891 nan 8.270 nan 0.000 0.621 265 G N 1.017 109.778 108.800 -0.065 0.000 2.483 265 G HA2 0.326 4.293 3.960 0.012 0.000 0.248 265 G HA3 0.326 4.293 3.960 0.012 0.000 0.248 265 G C -0.283 174.541 174.900 -0.126 0.000 1.248 265 G CA -0.329 44.723 45.100 -0.079 0.000 0.838 265 G HN 0.014 nan 8.290 nan 0.000 0.566 266 K N 0.880 121.208 120.400 -0.120 0.000 2.274 266 K HA 0.186 4.513 4.320 0.012 0.000 0.262 266 K C -1.602 174.909 176.600 -0.147 0.000 0.961 266 K CA -0.669 55.533 56.287 -0.142 0.000 0.833 266 K CB 2.301 34.741 32.500 -0.099 0.000 1.102 266 K HN 0.530 nan 8.250 nan 0.000 0.436 267 Y N 3.030 123.133 120.300 -0.328 0.000 2.504 267 Y HA 0.158 4.715 4.550 0.011 0.000 0.339 267 Y C -0.559 175.278 175.900 -0.105 0.000 0.974 267 Y CA -0.692 57.265 58.100 -0.238 0.000 1.232 267 Y CB 0.720 38.949 38.460 -0.386 0.000 1.108 267 Y HN 0.233 nan 8.280 nan 0.000 0.509 268 V N 8.134 127.950 119.914 -0.164 0.000 2.368 268 V HA 0.213 4.340 4.120 0.012 0.000 0.266 268 V C 0.030 176.122 176.094 -0.004 0.000 1.045 268 V CA -0.288 61.981 62.300 -0.053 0.000 0.899 268 V CB 0.484 32.253 31.823 -0.089 0.000 1.006 268 V HN 0.759 nan 8.190 nan 0.000 0.470 269 M N 5.629 125.294 119.600 0.107 0.000 2.157 269 M HA 0.580 5.067 4.480 0.012 0.000 0.354 269 M C -0.799 175.604 176.300 0.171 0.000 1.170 269 M CA -0.242 55.138 55.300 0.133 0.000 1.060 269 M CB 1.702 34.289 32.600 -0.022 0.000 1.615 269 M HN 0.395 nan 8.290 nan 0.000 0.460 270 V N 2.002 122.087 119.914 0.286 0.000 2.876 270 V HA 0.986 5.113 4.120 0.012 0.000 0.312 270 V C 0.184 176.400 176.094 0.203 0.000 1.085 270 V CA -0.568 61.847 62.300 0.193 0.000 0.945 270 V CB 1.724 33.593 31.823 0.077 0.000 1.017 270 V HN 1.085 nan 8.190 nan 0.000 0.428 271 G N 2.238 111.079 108.800 0.068 0.000 2.619 271 G HA2 -0.038 3.930 3.960 0.012 0.000 0.686 271 G HA3 -0.038 3.930 3.960 0.012 0.000 0.686 271 G C -0.640 174.197 174.900 -0.106 0.000 1.256 271 G CA -0.345 44.696 45.100 -0.098 0.000 0.826 271 G HN 0.820 nan 8.290 nan 0.000 0.619 272 L N 0.875 121.977 121.223 -0.203 0.000 2.728 272 L HA 0.439 4.787 4.340 0.012 0.000 0.238 272 L C 2.254 178.994 176.870 -0.218 0.000 1.143 272 L CA 0.408 55.140 54.840 -0.180 0.000 0.937 272 L CB -0.270 41.613 42.059 -0.293 0.000 1.225 272 L HN 1.039 nan 8.230 nan 0.000 0.507 273 F N 1.303 121.039 119.950 -0.356 0.000 2.604 273 F HA 0.341 4.876 4.527 0.012 0.000 0.393 273 F C 1.289 177.030 175.800 -0.098 0.000 1.043 273 F CA -0.212 57.619 58.000 -0.282 0.000 1.227 273 F CB -0.738 37.990 39.000 -0.452 0.000 1.016 273 F HN 0.203 nan 8.300 nan 0.000 0.556 274 G N 2.516 111.296 108.800 -0.034 0.000 2.404 274 G HA2 0.617 4.584 3.960 0.012 0.000 0.289 274 G HA3 0.617 4.584 3.960 0.012 0.000 0.289 274 G C 0.096 175.047 174.900 0.084 0.000 1.074 274 G CA 0.621 45.738 45.100 0.028 0.000 1.210 274 G HN 2.302 nan 8.290 nan 0.000 0.434 275 A N 3.022 125.930 122.820 0.147 0.000 2.609 275 A HA 0.743 5.071 4.320 0.012 0.000 0.291 275 A C -1.198 176.403 177.584 0.028 0.000 1.096 275 A CA -0.861 51.251 52.037 0.125 0.000 0.684 275 A CB 1.687 20.821 19.000 0.223 0.000 1.282 275 A HN 0.470 nan 8.150 nan 0.000 0.412 276 D N 0.580 120.937 120.400 -0.071 0.000 2.248 276 D HA 0.463 5.110 4.640 0.012 0.000 0.246 276 D C -1.030 175.001 176.300 -0.449 0.000 1.027 276 D CA -0.245 53.589 54.000 -0.276 0.000 0.853 276 D CB 2.300 42.877 40.800 -0.373 0.000 1.243 276 D HN 0.385 nan 8.370 nan 0.000 0.462 277 L N 3.418 124.357 121.223 -0.473 0.000 2.278 277 L HA 0.191 4.539 4.340 0.012 0.000 0.287 277 L C -0.754 175.812 176.870 -0.507 0.000 1.072 277 L CA -0.011 54.545 54.840 -0.473 0.000 0.819 277 L CB 0.123 41.861 42.059 -0.535 0.000 1.176 277 L HN 0.264 nan 8.230 nan 0.000 0.435 278 H N 5.442 124.443 119.070 -0.115 0.000 2.466 278 H HA 0.444 5.008 4.556 0.013 0.000 0.338 278 H C -1.504 173.837 175.328 0.022 0.000 1.091 278 H CA -0.371 55.643 56.048 -0.057 0.000 1.207 278 H CB 1.507 31.243 29.762 -0.042 0.000 1.466 278 H HN 0.661 nan 8.280 nan 0.000 0.493 279 Y N 0.799 121.080 120.300 -0.032 0.000 2.521 279 Y HA 0.058 4.617 4.550 0.015 0.000 0.326 279 Y C -0.808 175.126 175.900 0.056 0.000 1.176 279 Y CA -0.785 57.305 58.100 -0.015 0.000 1.079 279 Y CB 1.165 39.542 38.460 -0.138 0.000 1.341 279 Y HN 0.685 nan 8.280 nan 0.000 0.456 280 H N 4.414 123.373 119.070 -0.186 0.000 3.086 280 H HA 0.434 4.997 4.556 0.013 0.000 0.265 280 H C 0.865 176.259 175.328 0.109 0.000 1.092 280 H CA 0.637 56.647 56.048 -0.063 0.000 1.487 280 H CB 1.200 30.863 29.762 -0.166 0.000 1.514 280 H HN 0.825 nan 8.280 nan 0.000 0.497 281 A N 6.969 129.682 122.820 -0.179 0.000 1.903 281 A HA -0.174 4.153 4.320 0.012 0.000 0.219 281 A C -0.325 177.167 177.584 -0.154 0.000 1.191 281 A CA 1.615 53.584 52.037 -0.113 0.000 0.638 281 A CB -1.370 17.558 19.000 -0.120 0.000 0.823 281 A HN 0.666 nan 8.150 nan 0.000 0.451 282 P HA -0.132 nan 4.420 nan 0.000 0.218 282 P C 1.384 178.684 177.300 0.000 0.000 1.148 282 P CA 0.746 63.737 63.100 -0.181 0.000 0.822 282 P CB -0.042 31.529 31.700 -0.216 0.000 0.784 283 L N -1.091 120.181 121.223 0.081 0.000 2.046 283 L HA -0.147 4.200 4.340 0.012 0.000 0.208 283 L C 2.293 179.294 176.870 0.220 0.000 1.077 283 L CA 1.700 56.663 54.840 0.205 0.000 0.747 283 L CB -1.184 41.048 42.059 0.289 0.000 0.896 283 L HN -0.064 nan 8.230 nan 0.000 0.432 284 I N -1.110 119.608 120.570 0.248 0.000 2.226 284 I HA -0.335 3.842 4.170 0.012 0.000 0.245 284 I C 2.440 178.606 176.117 0.082 0.000 1.100 284 I CA 1.830 63.233 61.300 0.171 0.000 1.374 284 I CB -0.728 37.380 38.000 0.180 0.000 1.057 284 I HN 0.446 nan 8.210 nan 0.000 0.413 285 T N -0.577 114.012 114.554 0.058 0.000 2.857 285 T HA -0.065 4.292 4.350 0.012 0.000 0.266 285 T C 1.893 176.611 174.700 0.031 0.000 1.048 285 T CA 0.772 62.891 62.100 0.031 0.000 1.139 285 T CB -0.631 68.245 68.868 0.013 0.000 0.874 285 T HN 0.228 nan 8.240 nan 0.000 0.455 286 L N 0.987 122.235 121.223 0.041 0.000 2.056 286 L HA 0.006 4.353 4.340 0.012 0.000 0.207 286 L C 2.915 179.807 176.870 0.037 0.000 1.078 286 L CA 1.341 56.204 54.840 0.039 0.000 0.749 286 L CB -0.378 41.711 42.059 0.050 0.000 0.901 286 L HN 0.277 nan 8.230 nan 0.000 0.433 287 S N -1.382 114.346 115.700 0.048 0.000 2.558 287 S HA -0.017 4.460 4.470 0.012 0.000 0.217 287 S C 0.458 175.064 174.600 0.011 0.000 0.975 287 S CA -0.061 58.160 58.200 0.034 0.000 0.912 287 S CB -0.031 63.200 63.200 0.051 0.000 0.776 287 S HN 0.346 nan 8.310 nan 0.000 0.526 288 E N 1.039 121.245 120.200 0.010 0.000 2.440 288 E HA -0.215 4.142 4.350 0.012 0.000 0.246 288 E C 0.113 176.692 176.600 -0.035 0.000 1.165 288 E CA 0.405 56.801 56.400 -0.006 0.000 0.726 288 E CB -1.685 28.012 29.700 -0.006 0.000 1.271 288 E HN 0.712 nan 8.360 nan 0.000 0.397 289 I N -2.637 117.900 120.570 -0.056 0.000 3.211 289 I HA 0.279 4.456 4.170 0.012 0.000 0.297 289 I C 0.392 176.401 176.117 -0.180 0.000 1.095 289 I CA -0.452 60.758 61.300 -0.149 0.000 1.239 289 I CB 0.552 38.404 38.000 -0.247 0.000 1.455 289 I HN -0.070 nan 8.210 nan 0.000 0.630 290 Q N 1.303 120.923 119.800 -0.299 0.000 2.315 290 Q HA 0.491 4.839 4.340 0.012 0.000 0.273 290 Q C -1.888 173.878 176.000 -0.389 0.000 1.053 290 Q CA -0.482 55.190 55.803 -0.219 0.000 0.817 290 Q CB 2.829 31.506 28.738 -0.101 0.000 1.326 290 Q HN 0.522 nan 8.270 nan 0.000 0.423 291 F N 1.644 121.562 119.950 -0.054 0.000 2.411 291 F HA 0.514 5.050 4.527 0.015 0.000 0.352 291 F C -0.000 175.788 175.800 -0.020 0.000 1.123 291 F CA -0.884 57.092 58.000 -0.041 0.000 1.044 291 F CB 1.681 40.607 39.000 -0.123 0.000 1.135 291 F HN 0.252 nan 8.300 nan 0.000 0.461 292 V N 1.352 121.351 119.914 0.141 0.000 2.577 292 V HA 0.951 5.078 4.120 0.012 0.000 0.303 292 V C -0.140 176.001 176.094 0.078 0.000 1.042 292 V CA -0.613 61.737 62.300 0.083 0.000 0.872 292 V CB 1.139 32.985 31.823 0.038 0.000 0.998 292 V HN 0.809 nan 8.190 nan 0.000 0.423 293 G N 2.555 111.393 108.800 0.063 0.000 2.507 293 G HA2 0.571 4.539 3.960 0.012 0.000 0.271 293 G HA3 0.571 4.539 3.960 0.012 0.000 0.271 293 G C -0.387 174.548 174.900 0.059 0.000 1.189 293 G CA -0.086 45.049 45.100 0.058 0.000 0.859 293 G HN 1.469 nan 8.290 nan 0.000 0.542 294 S N -0.343 115.393 115.700 0.060 0.000 2.562 294 S HA 0.547 5.024 4.470 0.012 0.000 0.274 294 S C -1.756 172.862 174.600 0.030 0.000 1.160 294 S CA -0.561 57.669 58.200 0.050 0.000 0.933 294 S CB 1.300 64.518 63.200 0.030 0.000 1.100 294 S HN 0.655 nan 8.310 nan 0.000 0.468 295 L N 6.223 127.458 121.223 0.020 0.000 2.455 295 L HA 0.711 5.058 4.340 0.012 0.000 0.264 295 L C 0.636 177.389 176.870 -0.195 0.000 0.968 295 L CA 0.336 55.140 54.840 -0.059 0.000 0.827 295 L CB 1.549 43.616 42.059 0.012 0.000 1.317 295 L HN 1.110 nan 8.230 nan 0.000 0.407 296 V N 2.005 121.661 119.914 -0.430 0.000 0.691 296 V HA 0.006 4.134 4.120 0.012 0.000 0.092 296 V C 0.353 176.128 176.094 -0.533 0.000 0.774 296 V CA 0.753 62.613 62.300 -0.732 0.000 3.098 296 V CB -2.071 28.706 31.823 -1.744 0.000 0.184 296 V HN 2.039 nan 8.190 nan 0.000 0.074 297 G N -0.398 107.963 108.800 -0.731 0.000 2.342 297 G HA2 0.677 4.644 3.960 0.012 0.000 0.297 297 G HA3 0.677 4.644 3.960 0.012 0.000 0.297 297 G C -1.191 173.308 174.900 -0.670 0.000 1.313 297 G CA -0.072 44.579 45.100 -0.748 0.000 0.830 297 G HN 2.099 nan 8.290 nan 0.000 0.506 298 N N -1.190 117.294 118.700 -0.361 0.000 2.604 298 N HA 0.327 5.075 4.740 0.012 0.000 0.297 298 N C 1.017 176.586 175.510 0.098 0.000 1.266 298 N CA -0.600 52.443 53.050 -0.011 0.000 0.961 298 N CB 0.645 39.213 38.487 0.135 0.000 1.166 298 N HN 0.341 nan 8.380 nan 0.000 0.601 299 Q N -0.522 119.370 119.800 0.153 0.000 2.181 299 Q HA -0.131 4.217 4.340 0.012 0.000 0.205 299 Q C 1.543 177.634 176.000 0.152 0.000 0.980 299 Q CA 1.384 57.292 55.803 0.175 0.000 0.862 299 Q CB -0.474 28.340 28.738 0.126 0.000 0.905 299 Q HN 0.746 nan 8.270 nan 0.000 0.429 300 S N 0.554 116.312 115.700 0.096 0.000 2.371 300 S HA -0.119 4.358 4.470 0.012 0.000 0.224 300 S C 1.301 175.892 174.600 -0.016 0.000 1.029 300 S CA 1.042 59.279 58.200 0.061 0.000 0.978 300 S CB 0.044 63.290 63.200 0.077 0.000 0.833 300 S HN 0.279 nan 8.310 nan 0.000 0.466 301 D N 0.526 120.916 120.400 -0.017 0.000 2.117 301 D HA -0.091 4.557 4.640 0.012 0.000 0.197 301 D C 1.574 177.644 176.300 -0.383 0.000 0.987 301 D CA 0.953 54.834 54.000 -0.198 0.000 0.829 301 D CB -0.517 40.273 40.800 -0.017 0.000 0.961 301 D HN 0.483 nan 8.370 nan 0.000 0.460 302 F N 1.411 121.219 119.950 -0.237 0.000 2.102 302 F HA -0.158 4.374 4.527 0.010 0.000 0.298 302 F C 2.155 177.793 175.800 -0.271 0.000 1.105 302 F CA 0.765 58.648 58.000 -0.194 0.000 1.239 302 F CB -0.431 38.549 39.000 -0.033 0.000 0.991 302 F HN -0.116 nan 8.300 nan 0.000 0.474 303 L N 0.711 121.855 121.223 -0.131 0.000 2.012 303 L HA -0.047 4.300 4.340 0.012 0.000 0.210 303 L C 2.481 179.127 176.870 -0.373 0.000 1.073 303 L CA 2.320 57.042 54.840 -0.197 0.000 0.748 303 L CB -1.561 40.515 42.059 0.028 0.000 0.891 303 L HN 0.239 nan 8.230 nan 0.000 0.431 304 G N -0.576 107.960 108.800 -0.440 0.000 2.433 304 G HA2 -0.307 3.661 3.960 0.012 0.000 0.216 304 G HA3 -0.307 3.661 3.960 0.012 0.000 0.216 304 G C 1.595 176.178 174.900 -0.529 0.000 1.186 304 G CA 0.954 45.768 45.100 -0.476 0.000 0.779 304 G HN 0.418 nan 8.290 nan 0.000 0.543 305 I N 0.615 120.685 120.570 -0.834 0.000 2.226 305 I HA -0.088 4.089 4.170 0.012 0.000 0.245 305 I C 2.556 178.417 176.117 -0.427 0.000 1.100 305 I CA 1.099 62.139 61.300 -0.434 0.000 1.374 305 I CB -0.160 37.630 38.000 -0.351 0.000 1.057 305 I HN 0.048 nan 8.210 nan 0.000 0.413 306 M N -0.380 118.798 119.600 -0.704 0.000 2.159 306 M HA -0.186 4.301 4.480 0.012 0.000 0.263 306 M C 2.475 178.385 176.300 -0.649 0.000 1.063 306 M CA 1.502 56.278 55.300 -0.874 0.000 1.110 306 M CB -1.448 30.143 32.600 -1.681 0.000 1.374 306 M HN 0.236 nan 8.290 nan 0.000 0.411 307 R N 0.047 120.239 120.500 -0.514 0.000 2.096 307 R HA -0.054 4.294 4.340 0.012 0.000 0.235 307 R C 2.232 178.467 176.300 -0.109 0.000 1.127 307 R CA 0.991 56.971 56.100 -0.199 0.000 0.968 307 R CB -0.129 30.114 30.300 -0.095 0.000 0.861 307 R HN 0.324 nan 8.270 nan 0.000 0.440 308 L N -0.554 120.600 121.223 -0.114 0.000 2.056 308 L HA -0.111 4.236 4.340 0.012 0.000 0.207 308 L C 2.542 179.380 176.870 -0.053 0.000 1.078 308 L CA 1.255 56.069 54.840 -0.044 0.000 0.749 308 L CB -0.470 41.592 42.059 0.005 0.000 0.901 308 L HN 0.288 nan 8.230 nan 0.000 0.433 309 A N -0.704 122.058 122.820 -0.096 0.000 1.930 309 A HA -0.154 4.173 4.320 0.012 0.000 0.217 309 A C 2.131 179.685 177.584 -0.050 0.000 1.175 309 A CA 1.135 53.128 52.037 -0.074 0.000 0.627 309 A CB -0.280 18.658 19.000 -0.103 0.000 0.815 309 A HN 0.298 nan 8.150 nan 0.000 0.443 310 E N -0.192 119.974 120.200 -0.057 0.000 2.347 310 E HA -0.025 4.332 4.350 0.012 0.000 0.196 310 E C 1.923 178.531 176.600 0.013 0.000 1.008 310 E CA 0.915 57.318 56.400 0.005 0.000 0.852 310 E CB -0.189 29.553 29.700 0.071 0.000 0.783 310 E HN 0.580 nan 8.360 nan 0.000 0.505 311 A N -0.299 122.520 122.820 -0.002 0.000 2.178 311 A HA 0.282 4.609 4.320 0.012 0.000 0.211 311 A C 1.808 179.392 177.584 0.001 0.000 1.157 311 A CA 1.087 53.127 52.037 0.005 0.000 0.780 311 A CB -0.016 18.986 19.000 0.004 0.000 0.828 311 A HN 0.273 nan 8.150 nan 0.000 0.476 312 G N -0.120 108.677 108.800 -0.005 0.000 2.234 312 G HA2 -0.348 3.619 3.960 0.012 0.000 0.260 312 G HA3 -0.348 3.619 3.960 0.012 0.000 0.260 312 G C 0.990 175.887 174.900 -0.006 0.000 0.987 312 G CA 0.833 45.931 45.100 -0.005 0.000 0.625 312 G HN 0.534 nan 8.290 nan 0.000 0.532 313 K N -0.454 119.943 120.400 -0.006 0.000 2.442 313 K HA 0.267 4.594 4.320 0.012 0.000 0.198 313 K C 0.535 177.132 176.600 -0.005 0.000 1.044 313 K CA 1.079 57.364 56.287 -0.004 0.000 0.948 313 K CB 0.278 32.778 32.500 -0.000 0.000 0.762 313 K HN 0.353 nan 8.250 nan 0.000 0.472 314 V N 1.039 120.949 119.914 -0.007 0.000 2.888 314 V HA 0.195 4.322 4.120 0.012 0.000 0.309 314 V C -0.801 175.288 176.094 -0.009 0.000 1.114 314 V CA -1.095 61.201 62.300 -0.006 0.000 0.940 314 V CB 2.323 34.145 31.823 -0.002 0.000 1.021 314 V HN -0.025 nan 8.190 nan 0.000 0.426 315 K N 3.513 123.909 120.400 -0.006 0.000 2.123 315 K HA 0.575 4.902 4.320 0.012 0.000 0.259 315 K C -2.596 174.002 176.600 -0.004 0.000 0.960 315 K CA -1.691 54.593 56.287 -0.006 0.000 0.872 315 K CB 1.723 34.221 32.500 -0.004 0.000 1.079 315 K HN 0.385 nan 8.250 nan 0.000 0.440 316 P HA -0.028 nan 4.420 nan 0.000 0.267 316 P C -0.328 176.974 177.300 0.003 0.000 1.200 316 P CA 0.395 63.494 63.100 -0.001 0.000 0.772 316 P CB 0.455 32.154 31.700 -0.001 0.000 0.855 317 M N 1.673 121.278 119.600 0.008 0.000 2.207 317 M HA 0.113 4.600 4.480 0.012 0.000 0.311 317 M C 0.578 176.883 176.300 0.008 0.000 1.127 317 M CA 0.188 55.495 55.300 0.011 0.000 1.181 317 M CB -0.039 32.572 32.600 0.018 0.000 1.409 317 M HN 0.192 nan 8.290 nan 0.000 0.461 318 I N 1.932 122.507 120.570 0.009 0.000 2.505 318 I HA 0.046 4.224 4.170 0.012 0.000 0.287 318 I C 0.581 176.700 176.117 0.004 0.000 1.104 318 I CA -0.052 61.251 61.300 0.006 0.000 1.387 318 I CB -0.147 37.858 38.000 0.008 0.000 1.404 318 I HN 0.701 nan 8.210 nan 0.000 0.528 319 T N 2.805 117.358 114.554 -0.001 0.000 2.950 319 T HA 0.642 5.000 4.350 0.012 0.000 0.288 319 T C -0.451 174.242 174.700 -0.012 0.000 1.035 319 T CA -1.026 61.070 62.100 -0.007 0.000 1.028 319 T CB 2.342 71.205 68.868 -0.008 0.000 1.109 319 T HN 0.391 nan 8.240 nan 0.000 0.514 320 K N 1.760 122.148 120.400 -0.021 0.000 2.640 320 K HA 0.401 4.729 4.320 0.012 0.000 0.245 320 K C -0.288 176.290 176.600 -0.035 0.000 0.962 320 K CA -0.379 55.893 56.287 -0.025 0.000 0.896 320 K CB 0.727 33.211 32.500 -0.027 0.000 1.147 320 K HN 0.953 nan 8.250 nan 0.000 0.445 321 T N 2.009 116.542 114.554 -0.034 0.000 2.907 321 T HA 0.570 4.927 4.350 0.012 0.000 0.298 321 T C 0.441 175.111 174.700 -0.050 0.000 1.017 321 T CA -0.435 61.639 62.100 -0.043 0.000 1.118 321 T CB 0.527 69.373 68.868 -0.037 0.000 0.948 321 T HN 0.577 nan 8.240 nan 0.000 0.531 322 M N 0.839 120.400 119.600 -0.066 0.000 2.779 322 M HA 0.552 5.040 4.480 0.012 0.000 0.277 322 M C -0.864 175.386 176.300 -0.084 0.000 1.284 322 M CA -1.324 53.932 55.300 -0.073 0.000 0.801 322 M CB 1.985 34.533 32.600 -0.085 0.000 1.712 322 M HN 0.348 nan 8.290 nan 0.000 0.453 323 K N 0.857 121.207 120.400 -0.084 0.000 2.098 323 K HA 0.342 4.670 4.320 0.012 0.000 0.258 323 K C 0.322 176.852 176.600 -0.117 0.000 0.973 323 K CA -0.544 55.691 56.287 -0.086 0.000 0.898 323 K CB 0.818 33.279 32.500 -0.065 0.000 1.057 323 K HN 0.536 nan 8.250 nan 0.000 0.447 324 L N 1.703 122.856 121.223 -0.118 0.000 2.129 324 L HA -0.210 4.137 4.340 0.012 0.000 0.212 324 L C 0.957 177.749 176.870 -0.130 0.000 1.087 324 L CA 1.984 56.737 54.840 -0.146 0.000 0.757 324 L CB -0.242 41.756 42.059 -0.102 0.000 0.896 324 L HN 0.664 nan 8.230 nan 0.000 0.434 325 E N -0.044 120.103 120.200 -0.088 0.000 2.347 325 E HA -0.116 4.242 4.350 0.012 0.000 0.196 325 E C 1.461 178.018 176.600 -0.071 0.000 1.008 325 E CA 0.917 57.278 56.400 -0.065 0.000 0.852 325 E CB -0.139 29.534 29.700 -0.044 0.000 0.783 325 E HN 0.624 nan 8.360 nan 0.000 0.505 326 E N 0.060 120.205 120.200 -0.091 0.000 2.368 326 E HA 0.208 4.565 4.350 0.012 0.000 0.188 326 E C 1.317 177.848 176.600 -0.116 0.000 1.061 326 E CA 0.150 56.498 56.400 -0.087 0.000 0.933 326 E CB 0.340 29.992 29.700 -0.080 0.000 1.091 326 E HN 0.215 nan 8.360 nan 0.000 0.458 327 A N 2.033 124.764 122.820 -0.148 0.000 1.859 327 A HA -0.271 4.056 4.320 0.012 0.000 0.217 327 A C 1.973 179.506 177.584 -0.086 0.000 1.198 327 A CA 1.518 53.438 52.037 -0.195 0.000 0.629 327 A CB -0.356 18.519 19.000 -0.209 0.000 0.830 327 A HN 0.229 nan 8.150 nan 0.000 0.446 328 N N -0.548 118.130 118.700 -0.038 0.000 2.104 328 N HA -0.189 4.558 4.740 0.012 0.000 0.190 328 N C 1.819 177.311 175.510 -0.030 0.000 1.024 328 N CA 1.571 54.613 53.050 -0.012 0.000 0.853 328 N CB -0.409 38.077 38.487 -0.001 0.000 1.008 328 N HN 0.757 nan 8.380 nan 0.000 0.424 329 E N 0.749 120.924 120.200 -0.041 0.000 2.118 329 E HA -0.141 4.216 4.350 0.012 0.000 0.195 329 E C 1.781 178.346 176.600 -0.058 0.000 0.992 329 E CA 1.094 57.468 56.400 -0.043 0.000 0.804 329 E CB 0.021 29.695 29.700 -0.043 0.000 0.741 329 E HN 0.328 nan 8.360 nan 0.000 0.458 330 A N 0.850 123.624 122.820 -0.076 0.000 1.930 330 A HA -0.108 4.219 4.320 0.012 0.000 0.217 330 A C 2.116 179.642 177.584 -0.098 0.000 1.175 330 A CA 1.034 53.016 52.037 -0.093 0.000 0.627 330 A CB -0.436 18.493 19.000 -0.117 0.000 0.815 330 A HN 0.305 nan 8.150 nan 0.000 0.443 331 I N -0.196 120.331 120.570 -0.072 0.000 2.353 331 I HA -0.186 3.992 4.170 0.012 0.000 0.248 331 I C 1.705 177.764 176.117 -0.097 0.000 1.119 331 I CA 1.123 62.378 61.300 -0.075 0.000 1.417 331 I CB -0.499 37.493 38.000 -0.014 0.000 1.078 331 I HN 0.238 nan 8.210 nan 0.000 0.421 332 D N 1.253 121.613 120.400 -0.065 0.000 2.104 332 D HA -0.174 4.473 4.640 0.012 0.000 0.194 332 D C 1.855 178.110 176.300 -0.075 0.000 0.994 332 D CA 1.197 55.165 54.000 -0.054 0.000 0.830 332 D CB -0.519 40.264 40.800 -0.029 0.000 0.959 332 D HN 0.315 nan 8.370 nan 0.000 0.452 333 N N 0.625 119.275 118.700 -0.083 0.000 2.137 333 N HA -0.129 4.618 4.740 0.012 0.000 0.190 333 N C 2.126 177.541 175.510 -0.159 0.000 1.017 333 N CA 0.544 53.542 53.050 -0.087 0.000 0.859 333 N CB -0.370 38.069 38.487 -0.081 0.000 1.002 333 N HN 0.287 nan 8.380 nan 0.000 0.428 334 L N 0.886 121.955 121.223 -0.258 0.000 2.109 334 L HA -0.040 4.307 4.340 0.012 0.000 0.207 334 L C 2.296 178.840 176.870 -0.545 0.000 1.086 334 L CA 0.794 55.347 54.840 -0.479 0.000 0.760 334 L CB -0.259 41.438 42.059 -0.604 0.000 0.910 334 L HN 0.148 nan 8.230 nan 0.000 0.437 335 E N 0.378 120.389 120.200 -0.314 0.000 2.338 335 E HA -0.151 4.206 4.350 0.012 0.000 0.197 335 E C 1.207 177.770 176.600 -0.061 0.000 1.007 335 E CA 0.834 57.111 56.400 -0.206 0.000 0.849 335 E CB 0.158 29.810 29.700 -0.081 0.000 0.774 335 E HN 0.597 nan 8.360 nan 0.000 0.506 336 N N -1.011 117.673 118.700 -0.027 0.000 2.197 336 N HA 0.079 4.826 4.740 0.012 0.000 0.201 336 N C -0.710 175.034 175.510 0.390 0.000 1.148 336 N CA -0.091 53.078 53.050 0.200 0.000 0.883 336 N CB 0.625 39.172 38.487 0.099 0.000 1.012 336 N HN -0.001 nan 8.380 nan 0.000 0.507 337 F N 0.667 120.635 119.950 0.029 0.000 3.080 337 F HA -0.245 4.289 4.527 0.012 0.000 0.292 337 F C 0.596 176.414 175.800 0.030 0.000 0.891 337 F CA 0.478 58.508 58.000 0.051 0.000 1.086 337 F CB -1.943 37.095 39.000 0.064 0.000 1.095 337 F HN 0.081 nan 8.300 nan 0.000 0.633 338 K N -0.529 119.933 120.400 0.103 0.000 2.374 338 K HA 0.597 4.925 4.320 0.012 0.000 0.202 338 K C 1.003 177.617 176.600 0.024 0.000 1.040 338 K CA 0.470 56.798 56.287 0.069 0.000 1.085 338 K CB 0.734 33.264 32.500 0.049 0.000 0.873 338 K HN 0.272 nan 8.250 nan 0.000 0.539 339 A N 1.608 124.423 122.820 -0.009 0.000 2.488 339 A HA 0.383 4.710 4.320 0.012 0.000 0.249 339 A C 1.467 179.050 177.584 -0.003 0.000 1.083 339 A CA 0.113 52.129 52.037 -0.036 0.000 0.768 339 A CB -0.307 18.632 19.000 -0.102 0.000 1.017 339 A HN 0.191 nan 8.150 nan 0.000 0.496 340 I N 2.998 123.564 120.570 -0.008 0.000 2.473 340 I HA 0.371 4.548 4.170 0.012 0.000 0.167 340 I C 1.641 177.763 176.117 0.008 0.000 1.039 340 I CA 1.688 62.990 61.300 0.004 0.000 1.354 340 I CB -1.507 36.491 38.000 -0.003 0.000 1.170 340 I HN 0.943 nan 8.210 nan 0.000 0.421 341 G N -0.665 108.136 108.800 0.001 0.000 2.695 341 G HA2 0.494 4.462 3.960 0.012 0.000 0.213 341 G HA3 0.494 4.462 3.960 0.012 0.000 0.213 341 G C -0.037 174.862 174.900 -0.002 0.000 1.406 341 G CA 0.069 45.173 45.100 0.007 0.000 1.049 341 G HN 0.824 nan 8.290 nan 0.000 0.573 342 R N 0.561 121.062 120.500 0.002 0.000 2.316 342 R HA 0.226 4.573 4.340 0.012 0.000 0.314 342 R C 0.011 176.297 176.300 -0.023 0.000 1.069 342 R CA 0.087 56.185 56.100 -0.004 0.000 0.959 342 R CB -0.266 30.041 30.300 0.012 0.000 0.987 342 R HN 0.468 nan 8.270 nan 0.000 0.446 343 Q N 2.846 122.620 119.800 -0.042 0.000 2.288 343 Q HA 0.351 4.698 4.340 0.012 0.000 0.258 343 Q C -0.763 175.202 176.000 -0.059 0.000 0.957 343 Q CA -0.578 55.191 55.803 -0.056 0.000 0.919 343 Q CB 1.735 30.426 28.738 -0.078 0.000 1.185 343 Q HN 0.338 nan 8.270 nan 0.000 0.408 344 V N 4.325 124.203 119.914 -0.060 0.000 2.487 344 V HA 0.362 4.490 4.120 0.012 0.000 0.298 344 V C -0.149 175.891 176.094 -0.089 0.000 1.028 344 V CA -0.818 61.443 62.300 -0.065 0.000 0.860 344 V CB 1.338 33.136 31.823 -0.042 0.000 0.991 344 V HN 0.659 nan 8.190 nan 0.000 0.427 345 L N 5.234 126.382 121.223 -0.125 0.000 2.395 345 L HA 0.546 4.894 4.340 0.012 0.000 0.269 345 L C -0.395 176.412 176.870 -0.105 0.000 1.133 345 L CA -0.246 54.505 54.840 -0.149 0.000 0.812 345 L CB 0.944 42.850 42.059 -0.255 0.000 1.125 345 L HN 0.501 nan 8.230 nan 0.000 0.452 346 I N 3.197 123.710 120.570 -0.095 0.000 2.537 346 I HA 0.274 4.451 4.170 0.012 0.000 0.276 346 I C -2.035 174.033 176.117 -0.081 0.000 1.063 346 I CA -1.657 59.597 61.300 -0.076 0.000 1.144 346 I CB 1.315 39.279 38.000 -0.060 0.000 1.252 346 I HN 0.389 nan 8.210 nan 0.000 0.480 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 347 P CB 0.000 31.631 31.700 -0.115 0.000 0.726