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 1z6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLRAAGPGWL FCPADRPERF AKAAAAADVV ILDLEDGVAE AQKPAARNAL DATA SEQUENCE RDTPLDPERT VVRINAGGTA DQARDLEALA GTAYTTVXLP KAESAAQVIE DATA SEQUENCE LAPRDVIALV ETARGAVCAA EIAAADPTVG XXWGAEDLIA TLGGSSSRRA DATA SEQUENCE DGAYRDVARH VRSTILLAAS AFGRLALDAV HLDILDVEGL QEEARDAAAV DATA SEQUENCE GFDVTVCIHP SQIPVVRKAY RP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.542 175.510 0.053 0.000 1.280 2 N CA 0.000 53.075 53.050 0.042 0.000 0.885 2 N CB 0.000 38.505 38.487 0.030 0.000 1.341 3 L N -0.114 121.160 121.223 0.084 0.000 2.376 3 L HA 0.076 4.418 4.340 0.003 0.000 0.219 3 L C 2.452 179.441 176.870 0.198 0.000 1.133 3 L CA 0.499 55.417 54.840 0.129 0.000 0.816 3 L CB -0.093 42.103 42.059 0.228 0.000 0.933 3 L HN 0.158 nan 8.230 nan 0.000 0.449 4 R N 0.956 121.543 120.500 0.145 0.000 2.115 4 R HA -0.055 4.287 4.340 0.003 0.000 0.230 4 R C 2.126 178.487 176.300 0.100 0.000 1.111 4 R CA 1.390 57.565 56.100 0.125 0.000 0.976 4 R CB -0.338 30.013 30.300 0.086 0.000 0.870 4 R HN 0.329 nan 8.270 nan 0.000 0.445 5 A N 0.556 123.421 122.820 0.075 0.000 2.015 5 A HA 0.165 4.486 4.320 0.003 0.000 0.219 5 A C 1.226 178.840 177.584 0.051 0.000 1.163 5 A CA 0.960 53.028 52.037 0.052 0.000 0.646 5 A CB -0.384 18.636 19.000 0.034 0.000 0.806 5 A HN 0.373 nan 8.150 nan 0.000 0.448 6 A N -0.405 122.453 122.820 0.063 0.000 2.346 6 A HA 0.528 4.850 4.320 0.003 0.000 0.252 6 A C 1.061 178.699 177.584 0.090 0.000 1.089 6 A CA 0.042 52.106 52.037 0.044 0.000 0.797 6 A CB -0.458 18.534 19.000 -0.012 0.000 1.047 6 A HN 0.835 nan 8.150 nan 0.000 0.494 7 G N -0.509 108.325 108.800 0.056 0.000 2.683 7 G HA2 0.393 4.355 3.960 0.003 0.000 0.260 7 G HA3 0.393 4.355 3.960 0.003 0.000 0.260 7 G C -1.290 173.668 174.900 0.095 0.000 1.238 7 G CA -0.206 44.925 45.100 0.052 0.000 0.934 7 G HN 0.547 nan 8.290 nan 0.000 0.534 8 P HA 0.072 nan 4.420 nan 0.000 0.240 8 P C 0.843 178.072 177.300 -0.118 0.000 1.190 8 P CA 0.562 63.493 63.100 -0.281 0.000 0.781 8 P CB 0.343 31.490 31.700 -0.922 0.000 0.931 9 G N 0.551 109.377 108.800 0.044 0.000 2.448 9 G HA2 0.290 4.251 3.960 0.003 0.000 0.309 9 G HA3 0.290 4.251 3.960 0.003 0.000 0.309 9 G C -1.213 173.836 174.900 0.248 0.000 1.027 9 G CA -0.262 44.896 45.100 0.097 0.000 1.104 9 G HN 0.007 nan 8.290 nan 0.000 0.428 10 W N 1.748 122.955 121.300 -0.153 0.000 2.551 10 W HA 0.661 5.322 4.660 0.003 0.000 0.330 10 W C -0.443 175.962 176.519 -0.190 0.000 1.063 10 W CA -1.113 56.121 57.345 -0.183 0.000 1.222 10 W CB 1.962 31.288 29.460 -0.223 0.000 1.349 10 W HN 0.343 nan 8.180 nan 0.000 0.536 11 L N 3.271 124.470 121.223 -0.040 0.000 2.410 11 L HA 0.603 4.945 4.340 0.003 0.000 0.270 11 L C -1.269 175.542 176.870 -0.099 0.000 0.983 11 L CA -0.736 54.073 54.840 -0.051 0.000 0.822 11 L CB 0.796 42.839 42.059 -0.026 0.000 1.285 11 L HN 0.170 nan 8.230 nan 0.000 0.409 12 F N 3.906 123.857 119.950 0.000 0.000 2.418 12 F HA 0.499 5.028 4.527 0.003 0.000 0.341 12 F C 0.495 176.265 175.800 -0.050 0.000 1.120 12 F CA 0.162 58.146 58.000 -0.027 0.000 1.232 12 F CB 1.193 40.187 39.000 -0.010 0.000 1.175 12 F HN 0.607 nan 8.300 nan 0.000 0.569 13 C N 5.750 125.150 119.300 0.166 0.000 2.833 13 C HA 0.398 4.860 4.460 0.003 0.000 0.383 13 C C -2.726 172.302 174.990 0.063 0.000 1.058 13 C CA -1.806 57.251 59.018 0.065 0.000 1.259 13 C CB 0.541 28.265 27.740 -0.028 0.000 1.726 13 C HN 0.525 nan 8.230 nan 0.000 0.484 14 P HA 0.068 nan 4.420 nan 0.000 0.261 14 P C 0.416 177.832 177.300 0.192 0.000 1.173 14 P CA 0.700 63.858 63.100 0.095 0.000 0.760 14 P CB 0.641 32.384 31.700 0.073 0.000 0.783 15 A N 3.638 126.555 122.820 0.161 0.000 2.172 15 A HA -0.147 4.175 4.320 0.003 0.000 0.216 15 A C 1.361 179.121 177.584 0.293 0.000 1.154 15 A CA 1.459 53.669 52.037 0.288 0.000 0.701 15 A CB -0.861 18.233 19.000 0.157 0.000 0.789 15 A HN 0.607 nan 8.150 nan 0.000 0.465 16 D N -1.547 118.950 120.400 0.161 0.000 2.339 16 D HA 0.219 4.861 4.640 0.003 0.000 0.217 16 D C 0.813 177.130 176.300 0.027 0.000 1.050 16 D CA 0.804 54.849 54.000 0.074 0.000 0.856 16 D CB -0.413 40.413 40.800 0.043 0.000 0.922 16 D HN 0.267 nan 8.370 nan 0.000 0.518 17 R N 1.515 122.062 120.500 0.078 0.000 2.983 17 R HA 0.341 4.682 4.340 0.003 0.000 0.300 17 R C -1.867 174.315 176.300 -0.198 0.000 1.367 17 R CA -1.229 54.869 56.100 -0.004 0.000 1.564 17 R CB -0.592 29.750 30.300 0.070 0.000 1.314 17 R HN 0.163 nan 8.270 nan 0.000 0.622 18 P HA -0.268 nan 4.420 nan 0.000 0.223 18 P C 0.668 177.539 177.300 -0.716 0.000 1.144 18 P CA 1.228 63.400 63.100 -1.546 0.000 0.783 18 P CB 0.451 31.564 31.700 -0.978 0.000 0.771 19 E N 0.397 120.406 120.200 -0.318 0.000 2.150 19 E HA -0.171 4.181 4.350 0.003 0.000 0.193 19 E C 2.102 178.675 176.600 -0.045 0.000 0.985 19 E CA 1.302 57.616 56.400 -0.143 0.000 0.814 19 E CB -1.308 28.340 29.700 -0.087 0.000 0.752 19 E HN 0.209 nan 8.360 nan 0.000 0.466 20 R N 0.609 121.121 120.500 0.020 0.000 2.246 20 R HA 0.072 4.413 4.340 0.003 0.000 0.199 20 R C 2.027 178.465 176.300 0.229 0.000 0.984 20 R CA 0.734 56.898 56.100 0.107 0.000 1.015 20 R CB -1.397 28.965 30.300 0.104 0.000 0.930 20 R HN 0.063 nan 8.270 nan 0.000 0.475 21 F N 1.587 121.529 119.950 -0.013 0.000 2.045 21 F HA -0.276 4.252 4.527 0.002 0.000 0.297 21 F C 2.941 178.731 175.800 -0.017 0.000 1.114 21 F CA 1.317 59.309 58.000 -0.013 0.000 1.207 21 F CB -1.350 37.650 39.000 0.001 0.000 0.964 21 F HN 0.353 nan 8.300 nan 0.000 0.486 22 A N -0.188 122.754 122.820 0.205 0.000 1.892 22 A HA -0.270 4.051 4.320 0.003 0.000 0.218 22 A C 2.427 180.044 177.584 0.056 0.000 1.188 22 A CA 3.321 55.417 52.037 0.098 0.000 0.631 22 A CB -1.340 17.698 19.000 0.063 0.000 0.822 22 A HN 0.397 nan 8.150 nan 0.000 0.447 23 K N -0.698 119.733 120.400 0.051 0.000 2.026 23 K HA 0.182 4.504 4.320 0.003 0.000 0.208 23 K C 2.461 179.067 176.600 0.010 0.000 1.048 23 K CA 2.029 58.330 56.287 0.023 0.000 0.929 23 K CB -1.492 31.018 32.500 0.017 0.000 0.713 23 K HN 0.967 nan 8.250 nan 0.000 0.439 24 A N 1.187 124.017 122.820 0.016 0.000 1.865 24 A HA 0.164 4.485 4.320 0.003 0.000 0.217 24 A C 2.816 180.374 177.584 -0.044 0.000 1.191 24 A CA 2.586 54.612 52.037 -0.018 0.000 0.623 24 A CB -1.088 17.899 19.000 -0.022 0.000 0.826 24 A HN 1.033 nan 8.150 nan 0.000 0.444 25 A N -0.444 122.352 122.820 -0.041 0.000 1.940 25 A HA 0.121 4.443 4.320 0.003 0.000 0.219 25 A C 2.428 179.984 177.584 -0.048 0.000 1.176 25 A CA 2.231 54.230 52.037 -0.063 0.000 0.631 25 A CB -0.883 18.094 19.000 -0.040 0.000 0.814 25 A HN 1.143 nan 8.150 nan 0.000 0.446 26 A N -0.835 121.972 122.820 -0.023 0.000 2.016 26 A HA 0.365 4.687 4.320 0.003 0.000 0.217 26 A C 2.307 179.879 177.584 -0.019 0.000 1.162 26 A CA 1.560 53.587 52.037 -0.017 0.000 0.662 26 A CB -0.557 18.441 19.000 -0.004 0.000 0.812 26 A HN 0.936 nan 8.150 nan 0.000 0.450 27 A N -0.732 122.076 122.820 -0.021 0.000 1.984 27 A HA 0.622 4.943 4.320 0.003 0.000 0.214 27 A C 1.390 178.961 177.584 -0.023 0.000 1.173 27 A CA 1.016 53.044 52.037 -0.015 0.000 0.673 27 A CB -0.433 18.560 19.000 -0.012 0.000 0.830 27 A HN 0.874 nan 8.150 nan 0.000 0.453 28 A N -0.703 122.089 122.820 -0.047 0.000 2.288 28 A HA 0.534 4.855 4.320 0.003 0.000 0.328 28 A C 0.240 177.766 177.584 -0.097 0.000 1.123 28 A CA -0.149 51.849 52.037 -0.064 0.000 0.861 28 A CB 0.607 19.554 19.000 -0.089 0.000 1.272 28 A HN 0.168 nan 8.150 nan 0.000 0.490 29 D N -0.864 119.472 120.400 -0.108 0.000 2.162 29 D HA 0.100 4.741 4.640 0.003 0.000 0.205 29 D C -0.024 176.094 176.300 -0.303 0.000 0.964 29 D CA 1.602 55.520 54.000 -0.137 0.000 0.847 29 D CB 0.333 41.101 40.800 -0.052 0.000 0.988 29 D HN 0.183 nan 8.370 nan 0.000 0.480 30 V N 1.067 120.675 119.914 -0.510 0.000 2.808 30 V HA 0.263 4.385 4.120 0.003 0.000 0.308 30 V C -0.371 175.366 176.094 -0.596 0.000 1.099 30 V CA -0.812 61.013 62.300 -0.792 0.000 0.920 30 V CB 3.014 33.757 31.823 -1.800 0.000 1.014 30 V HN -0.259 nan 8.190 nan 0.000 0.425 31 V N 5.343 124.973 119.914 -0.473 0.000 2.417 31 V HA 0.502 4.624 4.120 0.003 0.000 0.291 31 V C -0.193 175.676 176.094 -0.374 0.000 1.024 31 V CA -0.395 61.693 62.300 -0.352 0.000 0.861 31 V CB 1.742 33.394 31.823 -0.286 0.000 0.985 31 V HN 0.685 nan 8.190 nan 0.000 0.436 32 I N 6.075 126.459 120.570 -0.311 0.000 2.287 32 I HA 0.297 4.469 4.170 0.003 0.000 0.290 32 I C -0.145 175.887 176.117 -0.143 0.000 1.069 32 I CA -0.198 60.947 61.300 -0.259 0.000 1.237 32 I CB 0.688 38.446 38.000 -0.403 0.000 1.418 32 I HN 0.363 nan 8.210 nan 0.000 0.481 33 L N 5.590 126.665 121.223 -0.246 0.000 2.418 33 L HA 0.170 4.512 4.340 0.003 0.000 0.274 33 L C 0.122 176.951 176.870 -0.068 0.000 1.135 33 L CA 0.063 54.753 54.840 -0.251 0.000 0.870 33 L CB 0.246 42.041 42.059 -0.440 0.000 1.154 33 L HN 0.524 nan 8.230 nan 0.000 0.462 34 D N 3.403 123.819 120.400 0.026 0.000 2.232 34 D HA 0.290 4.931 4.640 0.003 0.000 0.242 34 D C 0.075 176.390 176.300 0.024 0.000 1.093 34 D CA -0.287 53.751 54.000 0.063 0.000 0.845 34 D CB 1.849 42.687 40.800 0.062 0.000 1.124 34 D HN 0.216 nan 8.370 nan 0.000 0.467 35 L N 2.937 124.171 121.223 0.019 0.000 2.858 35 L HA 0.275 4.617 4.340 0.003 0.000 0.251 35 L C 1.072 177.945 176.870 0.004 0.000 1.149 35 L CA 0.126 54.977 54.840 0.017 0.000 0.955 35 L CB 0.009 42.081 42.059 0.021 0.000 1.289 35 L HN 0.484 nan 8.230 nan 0.000 0.542 36 E N -0.262 119.931 120.200 -0.012 0.000 3.597 36 E HA 0.028 4.380 4.350 0.003 0.000 0.372 36 E C 0.070 176.637 176.600 -0.055 0.000 0.630 36 E CA -0.308 56.074 56.400 -0.031 0.000 2.363 36 E CB 0.564 30.241 29.700 -0.037 0.000 2.062 36 E HN 0.016 nan 8.360 nan 0.000 0.569 37 D N -0.127 120.224 120.400 -0.082 0.000 2.417 37 D HA -0.091 4.551 4.640 0.003 0.000 0.225 37 D C 1.162 177.400 176.300 -0.104 0.000 0.983 37 D CA 0.715 54.661 54.000 -0.089 0.000 0.949 37 D CB -0.518 40.220 40.800 -0.104 0.000 0.879 37 D HN 0.443 nan 8.370 nan 0.000 0.520 38 G N -0.552 108.177 108.800 -0.118 0.000 2.985 38 G HA2 0.175 4.137 3.960 0.003 0.000 0.209 38 G HA3 0.175 4.137 3.960 0.003 0.000 0.209 38 G C 0.304 175.179 174.900 -0.041 0.000 1.165 38 G CA -0.049 44.990 45.100 -0.103 0.000 0.776 38 G HN 0.149 nan 8.290 nan 0.000 0.541 39 V N 0.552 120.449 119.914 -0.029 0.000 2.623 39 V HA 0.667 4.789 4.120 0.003 0.000 0.304 39 V C 0.334 176.422 176.094 -0.009 0.000 1.054 39 V CA -1.428 60.869 62.300 -0.006 0.000 0.882 39 V CB 1.345 33.175 31.823 0.012 0.000 1.002 39 V HN 0.327 nan 8.190 nan 0.000 0.424 40 A N 3.063 125.880 122.820 -0.005 0.000 2.561 40 A HA 0.445 4.767 4.320 0.003 0.000 0.234 40 A C 1.477 179.059 177.584 -0.003 0.000 1.055 40 A CA 0.762 52.796 52.037 -0.006 0.000 0.756 40 A CB 0.063 19.061 19.000 -0.004 0.000 0.986 40 A HN 1.443 nan 8.150 nan 0.000 0.505 41 E N 1.221 121.418 120.200 -0.005 0.000 2.393 41 E HA 0.004 4.356 4.350 0.003 0.000 0.201 41 E C 1.603 178.204 176.600 0.001 0.000 1.025 41 E CA 2.188 58.586 56.400 -0.002 0.000 0.856 41 E CB -0.561 29.137 29.700 -0.004 0.000 0.771 41 E HN 1.438 nan 8.360 nan 0.000 0.526 42 A N -1.181 121.640 122.820 0.001 0.000 2.252 42 A HA 0.150 4.472 4.320 0.003 0.000 0.213 42 A C 1.941 179.528 177.584 0.004 0.000 1.188 42 A CA 0.492 52.530 52.037 0.002 0.000 0.863 42 A CB 0.404 19.404 19.000 0.000 0.000 0.893 42 A HN 0.281 nan 8.150 nan 0.000 0.495 43 Q N -0.007 119.796 119.800 0.005 0.000 2.319 43 Q HA 0.110 4.452 4.340 0.003 0.000 0.202 43 Q C 1.091 177.100 176.000 0.016 0.000 0.896 43 Q CA 0.183 55.992 55.803 0.009 0.000 0.942 43 Q CB 0.259 29.002 28.738 0.009 0.000 1.083 43 Q HN 0.668 nan 8.270 nan 0.000 0.510 44 K N 0.972 121.381 120.400 0.015 0.000 2.009 44 K HA -0.136 4.185 4.320 0.003 0.000 0.210 44 K C -0.738 175.877 176.600 0.025 0.000 1.049 44 K CA 1.465 57.764 56.287 0.020 0.000 0.929 44 K CB -0.881 31.628 32.500 0.015 0.000 0.714 44 K HN 0.168 nan 8.250 nan 0.000 0.440 45 P HA -0.186 nan 4.420 nan 0.000 0.218 45 P C 1.041 178.355 177.300 0.023 0.000 1.148 45 P CA 1.704 64.817 63.100 0.021 0.000 0.822 45 P CB 0.065 31.773 31.700 0.014 0.000 0.784 46 A N 0.772 123.604 122.820 0.020 0.000 1.872 46 A HA 0.035 4.357 4.320 0.003 0.000 0.214 46 A C 2.548 180.151 177.584 0.032 0.000 1.187 46 A CA 1.921 53.968 52.037 0.018 0.000 0.614 46 A CB -1.532 17.473 19.000 0.009 0.000 0.826 46 A HN 0.215 nan 8.150 nan 0.000 0.442 47 A N -0.101 122.746 122.820 0.045 0.000 1.978 47 A HA -0.182 4.140 4.320 0.003 0.000 0.220 47 A C 2.230 179.870 177.584 0.094 0.000 1.170 47 A CA 1.532 53.617 52.037 0.080 0.000 0.636 47 A CB -0.469 18.577 19.000 0.077 0.000 0.810 47 A HN 0.558 nan 8.150 nan 0.000 0.448 48 R N -0.512 120.029 120.500 0.067 0.000 2.092 48 R HA -0.065 4.277 4.340 0.003 0.000 0.231 48 R C 1.730 178.074 176.300 0.074 0.000 1.119 48 R CA 1.226 57.369 56.100 0.070 0.000 0.970 48 R CB -0.353 29.977 30.300 0.050 0.000 0.864 48 R HN 0.514 nan 8.270 nan 0.000 0.440 49 N N 1.000 119.733 118.700 0.055 0.000 2.142 49 N HA -0.097 4.644 4.740 0.003 0.000 0.186 49 N C 1.712 177.255 175.510 0.056 0.000 1.023 49 N CA 1.393 54.469 53.050 0.044 0.000 0.852 49 N CB -0.171 38.330 38.487 0.023 0.000 0.998 49 N HN 0.182 nan 8.380 nan 0.000 0.424 50 A N 0.960 123.815 122.820 0.058 0.000 2.019 50 A HA -0.082 4.239 4.320 0.003 0.000 0.219 50 A C 2.172 179.869 177.584 0.190 0.000 1.164 50 A CA 0.766 52.834 52.037 0.052 0.000 0.644 50 A CB -0.535 18.459 19.000 -0.011 0.000 0.805 50 A HN 0.234 nan 8.150 nan 0.000 0.449 51 L N -0.641 120.718 121.223 0.227 0.000 2.275 51 L HA -0.064 4.278 4.340 0.003 0.000 0.215 51 L C 2.285 179.304 176.870 0.249 0.000 1.119 51 L CA 1.592 56.606 54.840 0.290 0.000 0.790 51 L CB -0.326 41.858 42.059 0.208 0.000 0.919 51 L HN 0.345 nan 8.230 nan 0.000 0.443 52 R N -0.350 120.240 120.500 0.151 0.000 2.055 52 R HA -0.016 4.326 4.340 0.003 0.000 0.221 52 R C 1.748 178.088 176.300 0.066 0.000 1.154 52 R CA 1.280 57.435 56.100 0.091 0.000 0.975 52 R CB -0.455 29.880 30.300 0.058 0.000 0.869 52 R HN 0.537 nan 8.270 nan 0.000 0.437 53 D N -0.643 119.789 120.400 0.054 0.000 2.347 53 D HA -0.059 4.583 4.640 0.003 0.000 0.215 53 D C -0.043 176.280 176.300 0.037 0.000 0.976 53 D CA 0.705 54.722 54.000 0.029 0.000 0.884 53 D CB 0.183 40.988 40.800 0.008 0.000 0.915 53 D HN -0.075 nan 8.370 nan 0.000 0.526 54 T N 2.763 117.367 114.554 0.083 0.000 3.332 54 T HA 0.293 4.645 4.350 0.003 0.000 0.385 54 T C -2.523 172.328 174.700 0.251 0.000 1.695 54 T CA -1.307 60.861 62.100 0.113 0.000 1.397 54 T CB 1.217 70.080 68.868 -0.009 0.000 1.100 54 T HN 0.136 nan 8.240 nan 0.000 0.669 55 P HA 0.427 nan 4.420 nan 0.000 0.272 55 P C -0.830 176.573 177.300 0.172 0.000 1.223 55 P CA -0.597 62.579 63.100 0.128 0.000 0.784 55 P CB 1.207 32.910 31.700 0.005 0.000 0.923 56 L N 1.460 122.803 121.223 0.201 0.000 2.359 56 L HA 0.380 4.722 4.340 0.003 0.000 0.256 56 L C -0.290 176.660 176.870 0.134 0.000 1.026 56 L CA -0.754 54.185 54.840 0.165 0.000 0.828 56 L CB 1.596 43.737 42.059 0.138 0.000 1.406 56 L HN 0.293 nan 8.230 nan 0.000 0.413 57 D N 3.607 124.046 120.400 0.064 0.000 2.426 57 D HA 0.053 4.694 4.640 0.003 0.000 0.261 57 D C -1.633 174.711 176.300 0.073 0.000 1.245 57 D CA -1.118 52.901 54.000 0.031 0.000 0.917 57 D CB 1.098 41.894 40.800 -0.007 0.000 1.123 57 D HN 0.281 nan 8.370 nan 0.000 0.508 58 P HA -0.114 nan 4.420 nan 0.000 0.228 58 P C 0.656 177.987 177.300 0.052 0.000 1.151 58 P CA 0.611 63.790 63.100 0.132 0.000 0.770 58 P CB 0.547 32.256 31.700 0.014 0.000 0.786 59 E N 0.228 120.429 120.200 0.001 0.000 2.158 59 E HA -0.047 4.305 4.350 0.003 0.000 0.191 59 E C 1.179 177.731 176.600 -0.080 0.000 0.982 59 E CA 0.867 57.250 56.400 -0.029 0.000 0.823 59 E CB -0.022 29.661 29.700 -0.028 0.000 0.766 59 E HN 0.257 nan 8.360 nan 0.000 0.468 60 R N 0.496 120.930 120.500 -0.111 0.000 2.700 60 R HA 0.281 4.623 4.340 0.003 0.000 0.399 60 R C -0.396 175.730 176.300 -0.290 0.000 1.115 60 R CA -0.052 55.914 56.100 -0.222 0.000 1.058 60 R CB 0.484 30.667 30.300 -0.195 0.000 1.389 60 R HN -0.109 nan 8.270 nan 0.000 0.582 61 T N 0.549 114.968 114.554 -0.225 0.000 2.928 61 T HA 0.409 4.761 4.350 0.003 0.000 0.296 61 T C -0.388 174.129 174.700 -0.305 0.000 1.000 61 T CA -0.657 61.270 62.100 -0.289 0.000 0.989 61 T CB 2.476 71.222 68.868 -0.203 0.000 1.005 61 T HN 0.046 nan 8.240 nan 0.000 0.442 62 V N 0.744 120.442 119.914 -0.359 0.000 2.815 62 V HA 0.940 5.061 4.120 0.003 0.000 0.314 62 V C -0.676 175.240 176.094 -0.297 0.000 1.064 62 V CA -0.893 61.255 62.300 -0.253 0.000 0.952 62 V CB 1.886 33.636 31.823 -0.122 0.000 1.020 62 V HN 0.607 nan 8.190 nan 0.000 0.439 63 V N 3.961 123.735 119.914 -0.232 0.000 2.384 63 V HA 0.532 4.653 4.120 0.003 0.000 0.287 63 V C 0.286 176.349 176.094 -0.052 0.000 1.020 63 V CA -0.574 61.609 62.300 -0.196 0.000 0.850 63 V CB 1.277 32.978 31.823 -0.204 0.000 0.987 63 V HN 1.035 nan 8.190 nan 0.000 0.436 64 R N 5.655 126.158 120.500 0.005 0.000 2.216 64 R HA 0.527 4.869 4.340 0.003 0.000 0.332 64 R C 0.026 176.351 176.300 0.042 0.000 1.056 64 R CA -0.323 55.821 56.100 0.073 0.000 0.901 64 R CB 0.454 30.867 30.300 0.188 0.000 1.039 64 R HN 0.845 nan 8.270 nan 0.000 0.456 65 I N 0.419 121.011 120.570 0.036 0.000 3.640 65 I HA 0.401 4.572 4.170 0.003 0.000 0.288 65 I C -0.140 175.993 176.117 0.027 0.000 1.248 65 I CA -1.165 60.152 61.300 0.028 0.000 0.911 65 I CB 0.815 38.832 38.000 0.027 0.000 1.533 65 I HN 0.458 nan 8.210 nan 0.000 0.686 66 N N 0.688 119.401 118.700 0.021 0.000 2.458 66 N HA 0.395 5.137 4.740 0.003 0.000 0.271 66 N C -0.380 175.141 175.510 0.017 0.000 1.210 66 N CA -0.349 52.710 53.050 0.015 0.000 0.978 66 N CB 1.499 39.992 38.487 0.011 0.000 1.206 66 N HN 0.807 nan 8.380 nan 0.000 0.536 67 A N 0.021 122.850 122.820 0.014 0.000 2.520 67 A HA 0.343 4.665 4.320 0.003 0.000 0.235 67 A C 0.924 178.517 177.584 0.015 0.000 1.065 67 A CA 0.078 52.124 52.037 0.015 0.000 0.764 67 A CB -0.461 18.546 19.000 0.012 0.000 1.002 67 A HN 0.617 nan 8.150 nan 0.000 0.502 68 G N -0.428 108.381 108.800 0.016 0.000 2.484 68 G HA2 0.504 4.465 3.960 0.003 0.000 0.235 68 G HA3 0.504 4.465 3.960 0.003 0.000 0.235 68 G C 1.264 176.171 174.900 0.011 0.000 1.282 68 G CA 0.384 45.492 45.100 0.014 0.000 0.857 68 G HN 2.364 nan 8.290 nan 0.000 0.571 69 G N 0.399 109.205 108.800 0.010 0.000 2.179 69 G HA2 -0.167 3.795 3.960 0.003 0.000 0.260 69 G HA3 -0.167 3.795 3.960 0.003 0.000 0.260 69 G C 0.701 175.606 174.900 0.008 0.000 0.977 69 G CA 1.418 46.523 45.100 0.009 0.000 0.641 69 G HN 1.808 nan 8.290 nan 0.000 0.533 70 T N -2.805 111.754 114.554 0.009 0.000 2.912 70 T HA 0.803 5.155 4.350 0.003 0.000 0.280 70 T C 1.537 176.243 174.700 0.009 0.000 0.989 70 T CA 0.344 62.449 62.100 0.008 0.000 0.995 70 T CB 1.876 70.749 68.868 0.008 0.000 1.077 70 T HN 1.247 nan 8.240 nan 0.000 0.531 71 A N 0.326 123.151 122.820 0.008 0.000 1.930 71 A HA 0.021 4.342 4.320 0.003 0.000 0.215 71 A C 2.012 179.603 177.584 0.011 0.000 1.176 71 A CA 1.042 53.084 52.037 0.009 0.000 0.632 71 A CB -0.848 18.157 19.000 0.008 0.000 0.819 71 A HN 0.916 nan 8.150 nan 0.000 0.445 72 D N -0.673 119.733 120.400 0.010 0.000 2.144 72 D HA -0.180 4.462 4.640 0.003 0.000 0.199 72 D C 2.044 178.354 176.300 0.015 0.000 0.984 72 D CA 1.500 55.508 54.000 0.012 0.000 0.834 72 D CB -0.187 40.619 40.800 0.010 0.000 0.955 72 D HN 0.693 nan 8.370 nan 0.000 0.465 73 Q N 0.530 120.339 119.800 0.015 0.000 2.079 73 Q HA -0.130 4.212 4.340 0.003 0.000 0.200 73 Q C 2.091 178.103 176.000 0.019 0.000 0.974 73 Q CA 1.376 57.189 55.803 0.018 0.000 0.840 73 Q CB 0.003 28.751 28.738 0.017 0.000 0.898 73 Q HN 0.150 nan 8.270 nan 0.000 0.430 74 A N 1.300 124.130 122.820 0.016 0.000 1.883 74 A HA -0.200 4.122 4.320 0.003 0.000 0.217 74 A C 2.056 179.651 177.584 0.019 0.000 1.186 74 A CA 1.448 53.495 52.037 0.016 0.000 0.624 74 A CB -0.483 18.525 19.000 0.013 0.000 0.822 74 A HN 0.283 nan 8.150 nan 0.000 0.444 75 R N 0.045 120.556 120.500 0.018 0.000 2.148 75 R HA -0.069 4.273 4.340 0.003 0.000 0.227 75 R C 1.232 177.548 176.300 0.027 0.000 1.103 75 R CA 1.275 57.387 56.100 0.021 0.000 0.983 75 R CB -0.711 29.600 30.300 0.019 0.000 0.874 75 R HN 0.561 nan 8.270 nan 0.000 0.451 76 D N 0.824 121.240 120.400 0.027 0.000 2.123 76 D HA -0.069 4.573 4.640 0.003 0.000 0.200 76 D C 2.120 178.444 176.300 0.039 0.000 0.976 76 D CA 0.779 54.799 54.000 0.034 0.000 0.831 76 D CB -0.149 40.669 40.800 0.030 0.000 0.974 76 D HN 0.153 nan 8.370 nan 0.000 0.469 77 L N 0.899 122.142 121.223 0.034 0.000 2.093 77 L HA -0.122 4.220 4.340 0.003 0.000 0.208 77 L C 2.288 179.180 176.870 0.035 0.000 1.085 77 L CA 1.081 55.942 54.840 0.035 0.000 0.755 77 L CB -0.453 41.623 42.059 0.028 0.000 0.904 77 L HN 0.018 nan 8.230 nan 0.000 0.435 78 E N 0.536 120.754 120.200 0.030 0.000 2.077 78 E HA -0.199 4.153 4.350 0.003 0.000 0.193 78 E C 2.279 178.899 176.600 0.033 0.000 0.989 78 E CA 1.226 57.643 56.400 0.027 0.000 0.800 78 E CB -0.153 29.560 29.700 0.022 0.000 0.746 78 E HN 0.504 nan 8.360 nan 0.000 0.452 79 A N 1.009 123.854 122.820 0.040 0.000 2.016 79 A HA -0.069 4.252 4.320 0.003 0.000 0.217 79 A C 2.089 179.714 177.584 0.068 0.000 1.162 79 A CA 0.514 52.581 52.037 0.051 0.000 0.662 79 A CB -0.245 18.788 19.000 0.055 0.000 0.812 79 A HN 0.178 nan 8.150 nan 0.000 0.450 80 L N -0.483 120.783 121.223 0.073 0.000 2.291 80 L HA 0.072 4.414 4.340 0.003 0.000 0.214 80 L C 2.532 179.445 176.870 0.072 0.000 1.120 80 L CA 1.527 56.428 54.840 0.100 0.000 0.799 80 L CB -0.494 41.622 42.059 0.095 0.000 0.925 80 L HN 0.328 nan 8.230 nan 0.000 0.446 81 A N -0.553 122.294 122.820 0.046 0.000 1.972 81 A HA -0.053 4.268 4.320 0.003 0.000 0.219 81 A C 2.006 179.597 177.584 0.012 0.000 1.169 81 A CA 1.288 53.340 52.037 0.026 0.000 0.635 81 A CB -1.233 17.780 19.000 0.021 0.000 0.810 81 A HN 0.474 nan 8.150 nan 0.000 0.446 82 G N -0.309 108.500 108.800 0.017 0.000 3.379 82 G HA2 0.384 4.345 3.960 0.003 0.000 0.253 82 G HA3 0.384 4.345 3.960 0.003 0.000 0.253 82 G C 0.450 175.337 174.900 -0.022 0.000 1.262 82 G CA 0.777 45.877 45.100 0.001 0.000 0.959 82 G HN 0.744 nan 8.290 nan 0.000 0.524 83 T N -4.805 109.723 114.554 -0.044 0.000 2.838 83 T HA 0.621 4.973 4.350 0.003 0.000 0.292 83 T C 0.500 175.066 174.700 -0.224 0.000 1.113 83 T CA 0.000 62.003 62.100 -0.162 0.000 1.008 83 T CB 1.889 70.672 68.868 -0.143 0.000 1.259 83 T HN 0.233 nan 8.240 nan 0.000 0.520 84 A N 0.038 122.600 122.820 -0.429 0.000 2.415 84 A HA 0.452 4.774 4.320 0.003 0.000 0.248 84 A C -0.426 176.995 177.584 -0.271 0.000 1.299 84 A CA -0.452 51.402 52.037 -0.305 0.000 0.899 84 A CB -0.860 17.978 19.000 -0.269 0.000 0.997 84 A HN 0.673 nan 8.150 nan 0.000 0.506 85 Y N -0.067 120.224 120.300 -0.014 0.000 2.319 85 Y HA 0.335 4.886 4.550 0.002 0.000 0.328 85 Y C 1.792 177.684 175.900 -0.012 0.000 1.133 85 Y CA 0.282 58.370 58.100 -0.021 0.000 1.265 85 Y CB 0.963 39.407 38.460 -0.026 0.000 1.218 85 Y HN 0.270 nan 8.280 nan 0.000 0.508 86 T N -3.484 111.162 114.554 0.154 0.000 2.955 86 T HA 0.161 4.513 4.350 0.003 0.000 0.251 86 T C 0.375 175.118 174.700 0.072 0.000 1.002 86 T CA 0.035 62.186 62.100 0.085 0.000 0.970 86 T CB -0.009 68.892 68.868 0.055 0.000 1.091 86 T HN 0.455 nan 8.240 nan 0.000 0.495 87 T N 3.317 117.913 114.554 0.070 0.000 2.771 87 T HA 0.695 5.047 4.350 0.003 0.000 0.281 87 T C -0.002 174.715 174.700 0.029 0.000 0.982 87 T CA -0.603 61.526 62.100 0.048 0.000 0.978 87 T CB 1.754 70.648 68.868 0.044 0.000 0.930 87 T HN 0.422 nan 8.240 nan 0.000 0.447 91 P HA 0.266 nan 4.420 nan 0.000 0.276 91 P C -0.631 176.690 177.300 0.036 0.000 1.252 91 P CA -0.089 63.038 63.100 0.045 0.000 0.802 91 P CB 0.823 32.541 31.700 0.029 0.000 1.035 92 K N -1.437 118.985 120.400 0.035 0.000 3.071 92 K HA -0.175 4.147 4.320 0.003 0.000 0.262 92 K C 0.185 176.805 176.600 0.034 0.000 0.977 92 K CA 0.921 57.228 56.287 0.033 0.000 0.721 92 K CB -2.403 30.111 32.500 0.023 0.000 1.293 92 K HN 0.645 nan 8.250 nan 0.000 0.475 93 A N 0.987 123.832 122.820 0.042 0.000 2.484 93 A HA 0.162 4.484 4.320 0.003 0.000 0.268 93 A C 0.763 178.367 177.584 0.033 0.000 1.114 93 A CA 0.111 52.169 52.037 0.036 0.000 0.780 93 A CB 0.072 19.097 19.000 0.041 0.000 1.061 93 A HN 0.428 nan 8.150 nan 0.000 0.505 94 E N 1.003 121.217 120.200 0.024 0.000 2.601 94 E HA 0.155 4.507 4.350 0.003 0.000 0.219 94 E C -0.201 176.407 176.600 0.013 0.000 0.964 94 E CA 0.550 56.962 56.400 0.021 0.000 1.050 94 E CB 0.489 30.201 29.700 0.020 0.000 1.068 94 E HN 0.812 nan 8.360 nan 0.000 0.496 95 S N -1.520 114.184 115.700 0.007 0.000 2.595 95 S HA 0.519 4.991 4.470 0.003 0.000 0.270 95 S C 0.553 175.146 174.600 -0.012 0.000 1.145 95 S CA -0.348 57.850 58.200 -0.003 0.000 0.825 95 S CB 1.156 64.355 63.200 -0.002 0.000 1.107 95 S HN -0.037 nan 8.310 nan 0.000 0.461 96 A N 1.513 124.319 122.820 -0.024 0.000 1.902 96 A HA 0.268 4.590 4.320 0.003 0.000 0.217 96 A C 2.355 179.925 177.584 -0.023 0.000 1.181 96 A CA 2.215 54.230 52.037 -0.036 0.000 0.623 96 A CB -1.648 17.321 19.000 -0.052 0.000 0.818 96 A HN 1.795 nan 8.150 nan 0.000 0.443 97 A N -0.746 122.065 122.820 -0.016 0.000 1.978 97 A HA -0.237 4.085 4.320 0.003 0.000 0.220 97 A C 2.087 179.669 177.584 -0.004 0.000 1.170 97 A CA 1.682 53.714 52.037 -0.009 0.000 0.636 97 A CB -0.542 18.455 19.000 -0.006 0.000 0.810 97 A HN 0.684 nan 8.150 nan 0.000 0.448 98 Q N -0.647 119.152 119.800 -0.001 0.000 2.230 98 Q HA -0.064 4.278 4.340 0.003 0.000 0.202 98 Q C 2.050 178.053 176.000 0.006 0.000 0.963 98 Q CA 1.376 57.182 55.803 0.005 0.000 0.866 98 Q CB -0.178 28.566 28.738 0.009 0.000 0.931 98 Q HN 0.571 nan 8.270 nan 0.000 0.452 99 V N 0.711 120.625 119.914 0.001 0.000 2.346 99 V HA -0.201 3.921 4.120 0.003 0.000 0.244 99 V C 2.115 178.209 176.094 -0.000 0.000 1.037 99 V CA 1.218 63.518 62.300 0.001 0.000 1.029 99 V CB -0.379 31.439 31.823 -0.009 0.000 0.663 99 V HN 0.300 nan 8.190 nan 0.000 0.454 100 I N 1.375 121.941 120.570 -0.007 0.000 2.208 100 I HA -0.293 3.878 4.170 0.003 0.000 0.245 100 I C 2.562 178.679 176.117 0.001 0.000 1.097 100 I CA 2.107 63.404 61.300 -0.006 0.000 1.363 100 I CB -0.501 37.492 38.000 -0.011 0.000 1.051 100 I HN 0.549 nan 8.210 nan 0.000 0.413 101 E N 1.282 121.483 120.200 0.003 0.000 2.515 101 E HA -0.136 4.215 4.350 0.003 0.000 0.201 101 E C 1.709 178.315 176.600 0.010 0.000 1.071 101 E CA 0.705 57.108 56.400 0.006 0.000 0.880 101 E CB -0.194 29.510 29.700 0.006 0.000 0.828 101 E HN 0.570 nan 8.360 nan 0.000 0.540 102 L N 0.620 121.850 121.223 0.011 0.000 2.640 102 L HA 0.308 4.650 4.340 0.003 0.000 0.230 102 L C 1.122 178.002 176.870 0.017 0.000 1.123 102 L CA -0.378 54.472 54.840 0.017 0.000 0.900 102 L CB 0.045 42.116 42.059 0.020 0.000 1.146 102 L HN 0.108 nan 8.230 nan 0.000 0.484 103 A N 1.657 124.485 122.820 0.012 0.000 2.507 103 A HA 0.191 4.513 4.320 0.003 0.000 0.235 103 A C -1.341 176.251 177.584 0.014 0.000 1.070 103 A CA -0.528 51.516 52.037 0.012 0.000 0.768 103 A CB -0.369 18.635 19.000 0.008 0.000 1.011 103 A HN 0.090 nan 8.150 nan 0.000 0.502 104 P HA 0.089 nan 4.420 nan 0.000 0.254 104 P C -0.185 177.128 177.300 0.021 0.000 1.494 104 P CA -0.206 62.904 63.100 0.016 0.000 0.961 104 P CB -0.083 31.625 31.700 0.014 0.000 1.493 105 R N -0.216 120.299 120.500 0.025 0.000 2.543 105 R HA 0.340 4.681 4.340 0.003 0.000 0.268 105 R C -0.755 175.564 176.300 0.033 0.000 1.067 105 R CA -0.351 55.769 56.100 0.032 0.000 1.142 105 R CB 0.075 30.399 30.300 0.040 0.000 1.110 105 R HN -0.168 nan 8.270 nan 0.000 0.549 106 D N 0.738 121.161 120.400 0.039 0.000 2.302 106 D HA 0.283 4.925 4.640 0.003 0.000 0.248 106 D C -0.478 175.850 176.300 0.046 0.000 1.094 106 D CA -0.273 53.753 54.000 0.042 0.000 0.897 106 D CB 1.604 42.434 40.800 0.049 0.000 1.200 106 D HN 0.219 nan 8.370 nan 0.000 0.429 107 V N 3.216 123.156 119.914 0.044 0.000 2.540 107 V HA 0.381 4.503 4.120 0.003 0.000 0.302 107 V C 0.250 176.377 176.094 0.055 0.000 1.035 107 V CA -0.793 61.535 62.300 0.046 0.000 0.873 107 V CB 1.877 33.720 31.823 0.034 0.000 0.992 107 V HN 0.369 nan 8.190 nan 0.000 0.428 108 I N 4.022 124.632 120.570 0.068 0.000 2.312 108 I HA 0.569 4.741 4.170 0.003 0.000 0.290 108 I C 0.604 176.760 176.117 0.065 0.000 1.008 108 I CA -0.380 60.963 61.300 0.073 0.000 1.226 108 I CB 1.553 39.612 38.000 0.099 0.000 1.371 108 I HN 0.715 nan 8.210 nan 0.000 0.468 109 A N 7.272 130.126 122.820 0.057 0.000 2.362 109 A HA 0.506 4.828 4.320 0.003 0.000 0.276 109 A C -0.639 176.990 177.584 0.076 0.000 1.153 109 A CA -0.351 51.721 52.037 0.058 0.000 0.813 109 A CB 0.583 19.609 19.000 0.044 0.000 1.081 109 A HN 0.610 nan 8.150 nan 0.000 0.507 110 L N 4.718 125.988 121.223 0.079 0.000 2.283 110 L HA 0.486 4.828 4.340 0.003 0.000 0.281 110 L C -0.640 176.288 176.870 0.096 0.000 1.033 110 L CA -0.186 54.710 54.840 0.095 0.000 0.848 110 L CB 1.012 43.127 42.059 0.093 0.000 1.226 110 L HN 0.355 nan 8.230 nan 0.000 0.429 111 V N 6.167 126.158 119.914 0.128 0.000 2.455 111 V HA 0.307 4.429 4.120 0.003 0.000 0.273 111 V C 0.612 176.797 176.094 0.152 0.000 1.045 111 V CA 0.037 62.414 62.300 0.128 0.000 0.976 111 V CB 0.658 32.565 31.823 0.140 0.000 0.993 111 V HN 0.892 nan 8.190 nan 0.000 0.475 112 E N 2.768 123.032 120.200 0.108 0.000 3.625 112 E HA 0.260 4.612 4.350 0.003 0.000 0.166 112 E C -0.325 176.319 176.600 0.074 0.000 0.978 112 E CA -0.448 56.011 56.400 0.100 0.000 1.429 112 E CB 0.941 30.675 29.700 0.058 0.000 1.100 112 E HN 0.663 nan 8.360 nan 0.000 0.428 113 T N -4.119 110.480 114.554 0.074 0.000 2.853 113 T HA 0.616 4.968 4.350 0.003 0.000 0.311 113 T C 0.931 175.663 174.700 0.054 0.000 1.307 113 T CA -0.291 61.841 62.100 0.054 0.000 1.019 113 T CB 1.461 70.353 68.868 0.040 0.000 1.264 113 T HN 0.029 nan 8.240 nan 0.000 0.497 114 A N 1.123 123.967 122.820 0.041 0.000 1.877 114 A HA -0.034 4.288 4.320 0.003 0.000 0.216 114 A C 2.302 179.906 177.584 0.033 0.000 1.186 114 A CA 2.126 54.184 52.037 0.034 0.000 0.620 114 A CB -0.909 18.103 19.000 0.021 0.000 0.822 114 A HN 0.868 nan 8.150 nan 0.000 0.443 115 R N 0.124 120.641 120.500 0.028 0.000 2.091 115 R HA -0.079 4.262 4.340 0.003 0.000 0.238 115 R C 2.131 178.450 176.300 0.030 0.000 1.136 115 R CA 2.144 58.258 56.100 0.025 0.000 0.959 115 R CB -1.404 28.908 30.300 0.020 0.000 0.856 115 R HN 0.385 nan 8.270 nan 0.000 0.437 116 G N -0.468 108.355 108.800 0.038 0.000 2.418 116 G HA2 -0.231 3.731 3.960 0.003 0.000 0.217 116 G HA3 -0.231 3.731 3.960 0.003 0.000 0.217 116 G C 1.580 176.510 174.900 0.050 0.000 1.158 116 G CA 0.898 46.024 45.100 0.044 0.000 0.771 116 G HN 0.510 nan 8.290 nan 0.000 0.545 117 A N 0.100 122.955 122.820 0.058 0.000 1.902 117 A HA 0.072 4.394 4.320 0.003 0.000 0.217 117 A C 2.584 180.200 177.584 0.053 0.000 1.181 117 A CA 1.794 53.868 52.037 0.061 0.000 0.623 117 A CB -0.624 18.420 19.000 0.074 0.000 0.818 117 A HN 0.262 nan 8.150 nan 0.000 0.443 118 V N -1.342 118.599 119.914 0.046 0.000 2.407 118 V HA -0.250 3.871 4.120 0.003 0.000 0.248 118 V C 1.883 177.997 176.094 0.033 0.000 1.055 118 V CA 1.794 64.118 62.300 0.039 0.000 1.049 118 V CB -0.621 31.220 31.823 0.029 0.000 0.662 118 V HN 0.661 nan 8.190 nan 0.000 0.455 119 C N 0.248 119.564 119.300 0.028 0.000 2.589 119 C HA 0.514 4.976 4.460 0.003 0.000 0.307 119 C C 2.531 177.532 174.990 0.018 0.000 1.328 119 C CA -0.406 58.623 59.018 0.019 0.000 1.742 119 C CB -1.344 26.402 27.740 0.010 0.000 2.037 119 C HN 0.590 nan 8.230 nan 0.000 0.592 120 A N 1.302 124.140 122.820 0.031 0.000 1.927 120 A HA -0.146 4.176 4.320 0.003 0.000 0.220 120 A C 2.355 179.963 177.584 0.039 0.000 1.185 120 A CA 2.385 54.443 52.037 0.036 0.000 0.639 120 A CB -0.608 18.415 19.000 0.038 0.000 0.820 120 A HN 0.628 nan 8.150 nan 0.000 0.451 121 A N -0.688 122.167 122.820 0.058 0.000 1.897 121 A HA -0.026 4.296 4.320 0.003 0.000 0.215 121 A C 1.861 179.398 177.584 -0.078 0.000 1.181 121 A CA 1.768 53.870 52.037 0.107 0.000 0.620 121 A CB -0.436 18.676 19.000 0.187 0.000 0.821 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 E N 0.316 120.481 120.200 -0.059 0.000 2.085 122 E HA -0.140 4.212 4.350 0.003 0.000 0.194 122 E C 1.742 178.256 176.600 -0.144 0.000 0.994 122 E CA 1.230 57.565 56.400 -0.107 0.000 0.801 122 E CB -0.423 29.247 29.700 -0.049 0.000 0.743 122 E HN 0.703 nan 8.360 nan 0.000 0.453 123 I N 0.459 120.976 120.570 -0.089 0.000 2.202 123 I HA -0.251 3.920 4.170 0.003 0.000 0.242 123 I C 2.232 178.279 176.117 -0.116 0.000 1.091 123 I CA 1.135 62.391 61.300 -0.074 0.000 1.368 123 I CB -0.293 37.695 38.000 -0.020 0.000 1.058 123 I HN 0.091 nan 8.210 nan 0.000 0.410 124 A N 0.539 123.284 122.820 -0.124 0.000 2.019 124 A HA -0.119 4.203 4.320 0.003 0.000 0.219 124 A C 2.461 179.797 177.584 -0.412 0.000 1.164 124 A CA 1.693 53.653 52.037 -0.128 0.000 0.644 124 A CB -0.689 18.354 19.000 0.072 0.000 0.805 124 A HN 0.446 nan 8.150 nan 0.000 0.449 125 A N -0.011 122.355 122.820 -0.758 0.000 1.968 125 A HA 0.442 4.764 4.320 0.003 0.000 0.217 125 A C 1.586 178.931 177.584 -0.400 0.000 1.169 125 A CA 0.867 52.319 52.037 -0.976 0.000 0.638 125 A CB -1.053 17.375 19.000 -0.953 0.000 0.812 125 A HN 1.218 nan 8.150 nan 0.000 0.446 126 A N 0.385 123.057 122.820 -0.248 0.000 2.587 126 A HA 0.109 4.431 4.320 0.003 0.000 0.233 126 A C 0.979 178.510 177.584 -0.089 0.000 1.049 126 A CA 0.762 52.721 52.037 -0.131 0.000 0.754 126 A CB -0.212 18.737 19.000 -0.086 0.000 0.977 126 A HN 0.547 nan 8.150 nan 0.000 0.509 127 D N 1.882 122.249 120.400 -0.055 0.000 2.116 127 D HA -0.120 4.522 4.640 0.003 0.000 0.193 127 D C -0.751 175.543 176.300 -0.011 0.000 0.998 127 D CA 2.213 56.197 54.000 -0.026 0.000 0.836 127 D CB -0.651 40.141 40.800 -0.014 0.000 0.951 127 D HN 0.459 nan 8.370 nan 0.000 0.449 128 P HA -0.022 nan 4.420 nan 0.000 0.220 128 P C -0.176 177.131 177.300 0.012 0.000 1.148 128 P CA 0.809 63.912 63.100 0.005 0.000 0.803 128 P CB -0.062 31.641 31.700 0.005 0.000 0.782 129 T N 0.161 114.715 114.554 0.000 0.000 2.867 129 T HA 0.136 4.488 4.350 0.003 0.000 0.297 129 T C 1.216 175.934 174.700 0.029 0.000 0.989 129 T CA 0.200 62.306 62.100 0.010 0.000 1.159 129 T CB 0.654 69.514 68.868 -0.013 0.000 0.928 129 T HN -0.059 nan 8.240 nan 0.000 0.538 130 V N 0.424 120.366 119.914 0.046 0.000 3.398 130 V HA 0.684 4.805 4.120 0.003 0.000 0.298 130 V C 0.618 176.751 176.094 0.064 0.000 1.496 130 V CA 0.446 62.782 62.300 0.059 0.000 1.044 130 V CB 0.029 31.893 31.823 0.069 0.000 0.880 130 V HN 0.962 nan 8.190 nan 0.000 0.443 135 G N 0.417 109.118 108.800 -0.165 0.000 2.739 135 G HA2 0.608 4.570 3.960 0.003 0.000 0.291 135 G HA3 0.608 4.570 3.960 0.003 0.000 0.291 135 G C 0.012 174.779 174.900 -0.222 0.000 1.478 135 G CA -0.039 44.824 45.100 -0.396 0.000 1.062 135 G HN 1.047 nan 8.290 nan 0.000 0.532 136 A N 2.121 124.700 122.820 -0.402 0.000 1.897 136 A HA 0.093 4.415 4.320 0.003 0.000 0.215 136 A C 2.070 179.674 177.584 0.034 0.000 1.181 136 A CA 1.877 53.891 52.037 -0.039 0.000 0.620 136 A CB -0.235 18.760 19.000 -0.008 0.000 0.821 136 A HN 0.562 nan 8.150 nan 0.000 0.443 137 E N 0.790 120.983 120.200 -0.012 0.000 2.049 137 E HA -0.180 4.172 4.350 0.003 0.000 0.198 137 E C 1.568 178.171 176.600 0.005 0.000 1.007 137 E CA 1.628 58.029 56.400 0.002 0.000 0.809 137 E CB -0.307 29.374 29.700 -0.030 0.000 0.749 137 E HN 0.536 nan 8.360 nan 0.000 0.450 138 D N -0.445 119.951 120.400 -0.007 0.000 2.224 138 D HA -0.091 4.551 4.640 0.003 0.000 0.205 138 D C 1.945 178.262 176.300 0.028 0.000 0.965 138 D CA 0.300 54.302 54.000 0.004 0.000 0.852 138 D CB -0.083 40.715 40.800 -0.003 0.000 0.947 138 D HN 0.062 nan 8.370 nan 0.000 0.494 139 L N 0.983 122.236 121.223 0.049 0.000 1.970 139 L HA -0.174 4.168 4.340 0.003 0.000 0.212 139 L C 2.060 178.966 176.870 0.062 0.000 1.071 139 L CA 1.487 56.372 54.840 0.074 0.000 0.751 139 L CB -0.559 41.578 42.059 0.129 0.000 0.889 139 L HN -0.069 nan 8.230 nan 0.000 0.432 140 I N 0.129 120.738 120.570 0.066 0.000 2.226 140 I HA -0.266 3.906 4.170 0.003 0.000 0.245 140 I C 2.697 178.837 176.117 0.037 0.000 1.100 140 I CA 1.480 62.814 61.300 0.056 0.000 1.374 140 I CB -1.947 36.093 38.000 0.066 0.000 1.057 140 I HN 0.418 nan 8.210 nan 0.000 0.413 141 A N 0.116 122.954 122.820 0.029 0.000 1.851 141 A HA -0.273 4.049 4.320 0.003 0.000 0.216 141 A C 2.498 180.092 177.584 0.017 0.000 1.195 141 A CA 2.683 54.731 52.037 0.018 0.000 0.622 141 A CB -1.322 17.683 19.000 0.010 0.000 0.831 141 A HN 0.396 nan 8.150 nan 0.000 0.444 142 T N -0.874 113.692 114.554 0.020 0.000 2.977 142 T HA -0.013 4.339 4.350 0.003 0.000 0.271 142 T C 1.573 176.284 174.700 0.019 0.000 1.105 142 T CA 1.282 63.393 62.100 0.018 0.000 1.116 142 T CB -0.482 68.399 68.868 0.021 0.000 0.878 142 T HN 0.334 nan 8.240 nan 0.000 0.509 143 L N -0.245 120.992 121.223 0.023 0.000 2.395 143 L HA 0.240 4.582 4.340 0.003 0.000 0.218 143 L C 1.963 178.842 176.870 0.015 0.000 1.130 143 L CA 0.749 55.600 54.840 0.019 0.000 0.826 143 L CB -0.165 41.908 42.059 0.024 0.000 0.941 143 L HN 0.548 nan 8.230 nan 0.000 0.451 144 G N -0.729 108.080 108.800 0.015 0.000 2.144 144 G HA2 -0.194 3.768 3.960 0.003 0.000 0.218 144 G HA3 -0.194 3.768 3.960 0.003 0.000 0.218 144 G C 0.460 175.367 174.900 0.013 0.000 0.988 144 G CA -0.144 44.963 45.100 0.012 0.000 0.659 144 G HN 0.512 nan 8.290 nan 0.000 0.522 145 G N -0.677 108.134 108.800 0.018 0.000 2.532 145 G HA2 0.693 4.655 3.960 0.003 0.000 0.291 145 G HA3 0.693 4.655 3.960 0.003 0.000 0.291 145 G C 0.928 175.840 174.900 0.020 0.000 1.349 145 G CA 0.746 45.859 45.100 0.021 0.000 1.038 145 G HN 1.435 nan 8.290 nan 0.000 0.518 146 S N -2.836 112.878 115.700 0.023 0.000 2.820 146 S HA 0.437 4.909 4.470 0.003 0.000 0.265 146 S C 0.144 174.757 174.600 0.022 0.000 1.043 146 S CA 0.440 58.651 58.200 0.018 0.000 1.245 146 S CB 0.364 63.572 63.200 0.012 0.000 1.187 146 S HN 0.961 nan 8.310 nan 0.000 0.673 147 S N 1.276 116.996 115.700 0.034 0.000 2.626 147 S HA 0.503 4.975 4.470 0.003 0.000 0.275 147 S C 0.479 175.122 174.600 0.072 0.000 1.175 147 S CA 0.134 58.358 58.200 0.041 0.000 0.982 147 S CB 1.465 64.683 63.200 0.030 0.000 1.093 147 S HN 0.436 nan 8.310 nan 0.000 0.472 148 S N 4.319 120.079 115.700 0.099 0.000 2.478 148 S HA 0.334 4.806 4.470 0.003 0.000 0.222 148 S C 0.676 175.417 174.600 0.234 0.000 1.008 148 S CA -0.216 58.098 58.200 0.190 0.000 0.928 148 S CB -0.033 63.318 63.200 0.251 0.000 0.781 148 S HN 0.696 nan 8.310 nan 0.000 0.518 149 R N 1.118 121.683 120.500 0.108 0.000 2.778 149 R HA 0.592 4.934 4.340 0.003 0.000 0.277 149 R C -0.198 176.123 176.300 0.035 0.000 0.977 149 R CA -1.002 55.127 56.100 0.048 0.000 0.950 149 R CB 1.515 31.766 30.300 -0.082 0.000 1.165 149 R HN 0.418 nan 8.270 nan 0.000 0.474 150 R N 0.390 120.910 120.500 0.033 0.000 2.606 150 R HA 0.544 4.886 4.340 0.003 0.000 0.249 150 R C 0.834 177.139 176.300 0.008 0.000 1.127 150 R CA -0.238 55.878 56.100 0.026 0.000 1.133 150 R CB 0.255 30.576 30.300 0.035 0.000 1.243 150 R HN 0.589 nan 8.270 nan 0.000 0.558 151 A N 0.915 123.740 122.820 0.008 0.000 1.915 151 A HA -0.282 4.040 4.320 0.003 0.000 0.220 151 A C 1.598 179.181 177.584 -0.002 0.000 1.198 151 A CA 2.182 54.220 52.037 0.002 0.000 0.647 151 A CB -1.177 17.826 19.000 0.005 0.000 0.825 151 A HN 0.967 nan 8.150 nan 0.000 0.456 152 D N -1.474 118.927 120.400 0.003 0.000 2.371 152 D HA 0.195 4.837 4.640 0.003 0.000 0.234 152 D C 1.227 177.523 176.300 -0.006 0.000 1.049 152 D CA 1.325 55.326 54.000 0.001 0.000 0.907 152 D CB -0.682 40.123 40.800 0.008 0.000 0.891 152 D HN 0.945 nan 8.370 nan 0.000 0.531 153 G N 0.074 108.863 108.800 -0.018 0.000 2.320 153 G HA2 -0.280 3.681 3.960 0.003 0.000 0.242 153 G HA3 -0.280 3.681 3.960 0.003 0.000 0.242 153 G C 0.615 175.473 174.900 -0.070 0.000 1.033 153 G CA 0.451 45.524 45.100 -0.044 0.000 0.620 153 G HN 0.917 nan 8.290 nan 0.000 0.517 154 A N 0.082 122.889 122.820 -0.022 0.000 2.498 154 A HA 0.545 4.867 4.320 0.003 0.000 0.239 154 A C 0.350 177.959 177.584 0.042 0.000 1.068 154 A CA -0.064 51.977 52.037 0.008 0.000 0.766 154 A CB 0.057 19.088 19.000 0.052 0.000 1.003 154 A HN 0.755 nan 8.150 nan 0.000 0.497 155 Y N 1.296 121.653 120.300 0.094 0.000 2.683 155 Y HA 0.091 4.643 4.550 0.003 0.000 0.340 155 Y C 1.589 177.541 175.900 0.087 0.000 1.245 155 Y CA 0.831 58.999 58.100 0.114 0.000 1.485 155 Y CB 0.452 39.020 38.460 0.180 0.000 1.328 155 Y HN 0.674 nan 8.280 nan 0.000 0.603 156 R N 1.388 122.063 120.500 0.292 0.000 2.707 156 R HA -0.037 4.305 4.340 0.003 0.000 0.270 156 R C 0.720 177.107 176.300 0.144 0.000 1.083 156 R CA -0.438 55.763 56.100 0.168 0.000 1.182 156 R CB 0.351 30.729 30.300 0.130 0.000 1.084 156 R HN 0.693 nan 8.270 nan 0.000 0.528 157 D N 0.465 120.920 120.400 0.092 0.000 2.123 157 D HA -0.165 4.476 4.640 0.003 0.000 0.196 157 D C 1.666 178.003 176.300 0.063 0.000 0.992 157 D CA 1.032 55.075 54.000 0.071 0.000 0.833 157 D CB -0.077 40.752 40.800 0.047 0.000 0.954 157 D HN 0.232 nan 8.370 nan 0.000 0.455 158 V N 0.530 120.469 119.914 0.042 0.000 2.343 158 V HA -0.236 3.885 4.120 0.003 0.000 0.247 158 V C 2.133 178.251 176.094 0.040 0.000 1.051 158 V CA 2.203 64.513 62.300 0.017 0.000 1.036 158 V CB -0.499 31.324 31.823 0.001 0.000 0.654 158 V HN 0.226 nan 8.190 nan 0.000 0.451 159 A N -0.197 122.653 122.820 0.049 0.000 1.933 159 A HA -0.184 4.138 4.320 0.003 0.000 0.218 159 A C 2.308 179.743 177.584 -0.249 0.000 1.175 159 A CA 1.667 53.699 52.037 -0.008 0.000 0.628 159 A CB -0.544 18.505 19.000 0.081 0.000 0.814 159 A HN 0.567 nan 8.150 nan 0.000 0.444 160 R N -1.436 119.003 120.500 -0.102 0.000 2.092 160 R HA -0.124 4.218 4.340 0.003 0.000 0.231 160 R C 2.240 178.438 176.300 -0.169 0.000 1.119 160 R CA 1.266 57.285 56.100 -0.134 0.000 0.970 160 R CB -0.615 29.694 30.300 0.015 0.000 0.864 160 R HN 0.770 nan 8.270 nan 0.000 0.440 161 H N 0.826 119.796 119.070 -0.166 0.000 2.321 161 H HA -0.073 4.484 4.556 0.003 0.000 0.300 161 H C 1.926 177.130 175.328 -0.207 0.000 1.087 161 H CA 1.703 57.667 56.048 -0.141 0.000 1.319 161 H CB 0.175 29.887 29.762 -0.084 0.000 1.379 161 H HN -0.056 nan 8.280 nan 0.000 0.501 162 V N 1.477 121.317 119.914 -0.123 0.000 2.358 162 V HA -0.215 3.906 4.120 0.003 0.000 0.246 162 V C 2.906 178.681 176.094 -0.532 0.000 1.047 162 V CA 1.946 64.114 62.300 -0.220 0.000 1.035 162 V CB -0.658 31.098 31.823 -0.111 0.000 0.658 162 V HN 0.356 nan 8.190 nan 0.000 0.452 163 R N 0.337 120.242 120.500 -0.992 0.000 2.097 163 R HA -0.199 4.143 4.340 0.003 0.000 0.236 163 R C 2.467 178.481 176.300 -0.477 0.000 1.135 163 R CA 2.293 57.638 56.100 -1.260 0.000 0.934 163 R CB -0.478 29.110 30.300 -1.187 0.000 0.846 163 R HN 0.485 nan 8.270 nan 0.000 0.431 164 S N -0.252 115.235 115.700 -0.355 0.000 2.383 164 S HA -0.126 4.345 4.470 0.003 0.000 0.229 164 S C 1.836 176.280 174.600 -0.259 0.000 1.030 164 S CA 1.753 59.799 58.200 -0.256 0.000 1.002 164 S CB -0.276 62.780 63.200 -0.240 0.000 0.829 164 S HN 0.512 nan 8.310 nan 0.000 0.467 165 T N 2.938 117.321 114.554 -0.285 0.000 2.708 165 T HA -0.102 4.250 4.350 0.003 0.000 0.266 165 T C 1.875 176.499 174.700 -0.127 0.000 1.037 165 T CA 1.631 63.609 62.100 -0.203 0.000 1.146 165 T CB -0.493 68.278 68.868 -0.161 0.000 0.865 165 T HN 0.617 nan 8.240 nan 0.000 0.435 166 I N -0.036 120.464 120.570 -0.117 0.000 2.676 166 I HA 0.122 4.294 4.170 0.003 0.000 0.259 166 I C 2.017 178.098 176.117 -0.061 0.000 1.194 166 I CA 0.893 62.176 61.300 -0.028 0.000 1.473 166 I CB -0.914 37.130 38.000 0.074 0.000 1.096 166 I HN 0.145 nan 8.210 nan 0.000 0.443 167 L N 0.055 121.173 121.223 -0.176 0.000 2.027 167 L HA -0.087 4.255 4.340 0.003 0.000 0.206 167 L C 2.491 179.218 176.870 -0.239 0.000 1.074 167 L CA 1.613 56.238 54.840 -0.358 0.000 0.745 167 L CB -0.126 41.591 42.059 -0.571 0.000 0.898 167 L HN 0.321 nan 8.230 nan 0.000 0.433 168 L N -0.586 120.526 121.223 -0.185 0.000 2.056 168 L HA -0.148 4.194 4.340 0.003 0.000 0.207 168 L C 2.833 179.652 176.870 -0.085 0.000 1.078 168 L CA 1.022 55.776 54.840 -0.143 0.000 0.749 168 L CB -0.755 41.224 42.059 -0.134 0.000 0.901 168 L HN 0.267 nan 8.230 nan 0.000 0.433 169 A N 0.282 123.088 122.820 -0.025 0.000 1.858 169 A HA -0.203 4.119 4.320 0.003 0.000 0.216 169 A C 2.547 180.229 177.584 0.163 0.000 1.190 169 A CA 1.924 54.021 52.037 0.100 0.000 0.617 169 A CB -0.836 18.223 19.000 0.098 0.000 0.827 169 A HN 0.387 nan 8.150 nan 0.000 0.443 170 A N -1.055 121.807 122.820 0.069 0.000 1.902 170 A HA -0.109 4.212 4.320 0.003 0.000 0.217 170 A C 2.513 180.119 177.584 0.036 0.000 1.181 170 A CA 2.286 54.365 52.037 0.070 0.000 0.623 170 A CB -0.971 18.040 19.000 0.017 0.000 0.818 170 A HN 0.558 nan 8.150 nan 0.000 0.443 171 S N -0.505 115.165 115.700 -0.050 0.000 2.355 171 S HA 0.012 4.483 4.470 0.003 0.000 0.222 171 S C 2.171 176.697 174.600 -0.125 0.000 1.031 171 S CA 1.366 59.513 58.200 -0.088 0.000 0.993 171 S CB -0.498 62.622 63.200 -0.134 0.000 0.859 171 S HN 0.849 nan 8.310 nan 0.000 0.453 172 A N -0.287 122.412 122.820 -0.203 0.000 2.084 172 A HA 0.032 4.354 4.320 0.003 0.000 0.221 172 A C 1.162 178.341 177.584 -0.676 0.000 1.161 172 A CA 1.220 52.988 52.037 -0.448 0.000 0.653 172 A CB -0.592 18.062 19.000 -0.578 0.000 0.802 172 A HN 0.621 nan 8.150 nan 0.000 0.457 173 F N -1.186 118.746 119.950 -0.029 0.000 2.735 173 F HA 0.417 4.945 4.527 0.003 0.000 0.304 173 F C 1.537 177.329 175.800 -0.014 0.000 1.119 173 F CA -0.045 57.944 58.000 -0.018 0.000 1.280 173 F CB 0.134 39.126 39.000 -0.013 0.000 0.994 173 F HN 0.251 nan 8.300 nan 0.000 0.520 174 G N 1.042 109.878 108.800 0.060 0.000 2.225 174 G HA2 -0.291 3.671 3.960 0.003 0.000 0.267 174 G HA3 -0.291 3.671 3.960 0.003 0.000 0.267 174 G C 0.426 175.364 174.900 0.064 0.000 1.024 174 G CA -0.151 44.977 45.100 0.046 0.000 0.784 174 G HN 0.137 nan 8.290 nan 0.000 0.507 175 R N -1.040 119.507 120.500 0.078 0.000 2.549 175 R HA 0.650 4.992 4.340 0.003 0.000 0.267 175 R C 0.495 176.817 176.300 0.036 0.000 1.045 175 R CA -1.508 54.632 56.100 0.067 0.000 1.115 175 R CB 0.493 30.843 30.300 0.083 0.000 1.121 175 R HN 0.285 nan 8.270 nan 0.000 0.543 176 L N 0.872 122.114 121.223 0.033 0.000 2.426 176 L HA 0.355 4.696 4.340 0.003 0.000 0.271 176 L C -0.433 176.435 176.870 -0.003 0.000 1.169 176 L CA 0.219 55.063 54.840 0.007 0.000 0.836 176 L CB 0.878 42.936 42.059 -0.002 0.000 1.112 176 L HN 0.759 nan 8.230 nan 0.000 0.465 177 A N 6.702 129.524 122.820 0.004 0.000 2.287 177 A HA 0.668 4.990 4.320 0.003 0.000 0.317 177 A C -1.095 176.620 177.584 0.220 0.000 1.220 177 A CA -0.608 51.476 52.037 0.079 0.000 0.835 177 A CB 0.326 19.279 19.000 -0.079 0.000 1.180 177 A HN 0.671 nan 8.150 nan 0.000 0.500 178 L N 2.365 123.704 121.223 0.193 0.000 2.305 178 L HA 0.389 4.731 4.340 0.003 0.000 0.284 178 L C -0.444 176.488 176.870 0.103 0.000 1.013 178 L CA -0.957 53.899 54.840 0.026 0.000 0.819 178 L CB 1.486 43.401 42.059 -0.240 0.000 1.227 178 L HN 0.623 nan 8.230 nan 0.000 0.417 179 D N 2.011 122.286 120.400 -0.208 0.000 2.344 179 D HA 0.400 5.041 4.640 0.003 0.000 0.244 179 D C 0.040 176.175 176.300 -0.276 0.000 1.134 179 D CA -0.017 53.701 54.000 -0.470 0.000 0.930 179 D CB 1.758 42.083 40.800 -0.792 0.000 1.175 179 D HN 0.623 nan 8.370 nan 0.000 0.437 180 A N 1.807 124.365 122.820 -0.436 0.000 2.483 180 A HA 0.244 4.566 4.320 0.003 0.000 0.238 180 A C 0.183 177.626 177.584 -0.234 0.000 1.070 180 A CA -0.466 51.170 52.037 -0.668 0.000 0.770 180 A CB 0.229 18.337 19.000 -1.487 0.000 1.008 180 A HN 0.420 nan 8.150 nan 0.000 0.497 181 V N 2.633 122.456 119.914 -0.153 0.000 2.617 181 V HA -0.056 4.066 4.120 0.003 0.000 0.304 181 V C 0.693 176.813 176.094 0.043 0.000 1.040 181 V CA 0.642 62.946 62.300 0.007 0.000 1.149 181 V CB 0.068 31.932 31.823 0.068 0.000 0.914 181 V HN 0.904 nan 8.190 nan 0.000 0.487 182 H N 4.866 123.937 119.070 0.001 0.000 2.969 182 H HA 0.254 4.812 4.556 0.003 0.000 0.269 182 H C 0.533 175.858 175.328 -0.005 0.000 1.223 182 H CA -0.455 55.591 56.048 -0.004 0.000 1.400 182 H CB 0.650 30.412 29.762 -0.000 0.000 1.500 182 H HN 0.503 nan 8.280 nan 0.000 0.486 183 L N 2.551 123.628 121.223 -0.243 0.000 2.079 183 L HA -0.128 4.214 4.340 0.003 0.000 0.210 183 L C 1.055 177.811 176.870 -0.190 0.000 1.081 183 L CA 1.524 56.258 54.840 -0.177 0.000 0.752 183 L CB -0.281 41.685 42.059 -0.155 0.000 0.896 183 L HN 0.697 nan 8.230 nan 0.000 0.433 184 D N -0.173 120.017 120.400 -0.349 0.000 2.508 184 D HA 0.022 4.664 4.640 0.003 0.000 0.224 184 D C 1.577 177.851 176.300 -0.043 0.000 1.171 184 D CA 0.055 53.940 54.000 -0.191 0.000 1.006 184 D CB 0.179 40.857 40.800 -0.204 0.000 1.073 184 D HN 0.209 nan 8.370 nan 0.000 0.513 185 I N 2.062 122.620 120.570 -0.020 0.000 2.185 185 I HA -0.328 3.843 4.170 0.003 0.000 0.246 185 I C 2.176 178.277 176.117 -0.026 0.000 1.088 185 I CA 0.979 62.276 61.300 -0.005 0.000 1.347 185 I CB -0.034 37.920 38.000 -0.077 0.000 1.041 185 I HN 0.406 nan 8.210 nan 0.000 0.415 186 L N 0.094 121.293 121.223 -0.039 0.000 2.552 186 L HA -0.078 4.263 4.340 0.003 0.000 0.227 186 L C 0.642 177.515 176.870 0.004 0.000 1.146 186 L CA 0.272 55.090 54.840 -0.038 0.000 0.858 186 L CB -0.517 41.517 42.059 -0.041 0.000 0.969 186 L HN 0.205 nan 8.230 nan 0.000 0.451 187 D N 0.250 120.682 120.400 0.054 0.000 2.558 187 D HA 0.085 4.726 4.640 0.003 0.000 0.221 187 D C 1.265 177.609 176.300 0.072 0.000 1.143 187 D CA -0.130 53.925 54.000 0.091 0.000 1.010 187 D CB 0.734 41.639 40.800 0.174 0.000 1.068 187 D HN 0.044 nan 8.370 nan 0.000 0.511 188 V N 1.013 120.931 119.914 0.008 0.000 2.719 188 V HA -0.060 4.062 4.120 0.003 0.000 0.252 188 V C 1.963 178.019 176.094 -0.063 0.000 1.065 188 V CA 1.263 63.544 62.300 -0.032 0.000 1.086 188 V CB -0.577 31.235 31.823 -0.018 0.000 0.700 188 V HN 0.469 nan 8.190 nan 0.000 0.467 189 E N 1.895 122.071 120.200 -0.040 0.000 2.031 189 E HA -0.122 4.230 4.350 0.003 0.000 0.193 189 E C 2.232 178.784 176.600 -0.080 0.000 0.994 189 E CA 1.713 58.087 56.400 -0.042 0.000 0.800 189 E CB -0.696 28.993 29.700 -0.019 0.000 0.752 189 E HN 0.587 nan 8.360 nan 0.000 0.447 190 G N 1.575 110.322 108.800 -0.088 0.000 2.446 190 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 190 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 190 G C 1.532 176.174 174.900 -0.431 0.000 1.168 190 G CA 0.952 45.964 45.100 -0.146 0.000 0.771 190 G HN 0.335 nan 8.290 nan 0.000 0.551 191 L N 0.475 121.269 121.223 -0.715 0.000 2.046 191 L HA -0.050 4.292 4.340 0.003 0.000 0.208 191 L C 2.747 179.472 176.870 -0.242 0.000 1.077 191 L CA 2.578 57.025 54.840 -0.654 0.000 0.747 191 L CB -0.801 41.008 42.059 -0.417 0.000 0.896 191 L HN 0.422 nan 8.230 nan 0.000 0.432 192 Q N -0.553 119.155 119.800 -0.154 0.000 2.061 192 Q HA -0.244 4.098 4.340 0.003 0.000 0.204 192 Q C 2.017 177.982 176.000 -0.058 0.000 0.984 192 Q CA 2.198 57.960 55.803 -0.068 0.000 0.846 192 Q CB -0.109 28.602 28.738 -0.046 0.000 0.902 192 Q HN 0.697 nan 8.270 nan 0.000 0.421 193 E N 0.174 120.331 120.200 -0.070 0.000 2.077 193 E HA -0.203 4.148 4.350 0.003 0.000 0.193 193 E C 1.984 178.569 176.600 -0.025 0.000 0.989 193 E CA 1.286 57.662 56.400 -0.040 0.000 0.800 193 E CB -0.042 29.639 29.700 -0.032 0.000 0.746 193 E HN 0.479 nan 8.360 nan 0.000 0.452 194 E N 0.824 121.002 120.200 -0.037 0.000 2.072 194 E HA -0.146 4.206 4.350 0.003 0.000 0.191 194 E C 2.158 178.765 176.600 0.011 0.000 0.985 194 E CA 0.844 57.254 56.400 0.016 0.000 0.801 194 E CB -0.116 29.608 29.700 0.040 0.000 0.750 194 E HN 0.208 nan 8.360 nan 0.000 0.452 195 A N 1.656 124.477 122.820 0.002 0.000 1.902 195 A HA -0.193 4.129 4.320 0.003 0.000 0.217 195 A C 2.089 179.631 177.584 -0.069 0.000 1.181 195 A CA 1.253 53.325 52.037 0.057 0.000 0.623 195 A CB -0.388 18.689 19.000 0.128 0.000 0.818 195 A HN 0.067 nan 8.150 nan 0.000 0.443 196 R N -0.611 119.850 120.500 -0.065 0.000 2.080 196 R HA -0.182 4.159 4.340 0.003 0.000 0.236 196 R C 2.099 178.333 176.300 -0.110 0.000 1.137 196 R CA 1.773 57.811 56.100 -0.103 0.000 0.943 196 R CB -0.531 29.737 30.300 -0.053 0.000 0.846 196 R HN 0.710 nan 8.270 nan 0.000 0.431 197 D N 0.298 120.672 120.400 -0.045 0.000 2.104 197 D HA -0.160 4.482 4.640 0.003 0.000 0.194 197 D C 1.812 178.125 176.300 0.021 0.000 0.994 197 D CA 1.651 55.650 54.000 -0.003 0.000 0.830 197 D CB -0.025 40.799 40.800 0.039 0.000 0.959 197 D HN 0.249 nan 8.370 nan 0.000 0.452 198 A N 0.327 123.167 122.820 0.033 0.000 1.940 198 A HA 0.014 4.335 4.320 0.003 0.000 0.219 198 A C 2.371 179.966 177.584 0.019 0.000 1.176 198 A CA 2.201 54.343 52.037 0.174 0.000 0.631 198 A CB -1.066 17.983 19.000 0.081 0.000 0.814 198 A HN 0.372 nan 8.150 nan 0.000 0.446 199 A N -0.168 122.416 122.820 -0.393 0.000 1.873 199 A HA 0.202 4.524 4.320 0.003 0.000 0.215 199 A C 2.509 179.959 177.584 -0.224 0.000 1.186 199 A CA 1.964 53.621 52.037 -0.633 0.000 0.616 199 A CB -1.039 17.433 19.000 -0.879 0.000 0.823 199 A HN 1.072 nan 8.150 nan 0.000 0.442 200 A N -0.626 122.107 122.820 -0.146 0.000 1.972 200 A HA 0.029 4.351 4.320 0.003 0.000 0.219 200 A C 2.034 179.592 177.584 -0.043 0.000 1.169 200 A CA 1.816 53.808 52.037 -0.075 0.000 0.635 200 A CB -0.651 18.316 19.000 -0.054 0.000 0.810 200 A HN 0.469 nan 8.150 nan 0.000 0.446 201 V N -1.744 118.162 119.914 -0.013 0.000 3.235 201 V HA 0.308 4.429 4.120 0.003 0.000 0.259 201 V C 1.846 177.889 176.094 -0.085 0.000 1.133 201 V CA 1.177 63.462 62.300 -0.024 0.000 1.128 201 V CB -0.384 31.459 31.823 0.035 0.000 0.757 201 V HN 0.996 nan 8.190 nan 0.000 0.469 202 G N -0.846 107.922 108.800 -0.055 0.000 2.296 202 G HA2 -0.193 3.769 3.960 0.003 0.000 0.188 202 G HA3 -0.193 3.769 3.960 0.003 0.000 0.188 202 G C -0.028 174.834 174.900 -0.063 0.000 1.000 202 G CA -0.533 44.514 45.100 -0.087 0.000 0.672 202 G HN 0.276 nan 8.290 nan 0.000 0.483 203 F N 2.359 122.330 119.950 0.035 0.000 2.602 203 F HA 0.280 4.808 4.527 0.002 0.000 0.367 203 F C 1.482 177.387 175.800 0.176 0.000 1.126 203 F CA 0.993 59.045 58.000 0.087 0.000 1.321 203 F CB 0.687 39.763 39.000 0.128 0.000 1.094 203 F HN 0.041 nan 8.300 nan 0.000 0.594 204 D N 1.169 121.744 120.400 0.292 0.000 2.366 204 D HA 0.118 4.759 4.640 0.003 0.000 0.205 204 D C -0.067 176.245 176.300 0.021 0.000 1.022 204 D CA 0.788 54.899 54.000 0.185 0.000 0.868 204 D CB 0.752 41.586 40.800 0.057 0.000 0.953 204 D HN 0.100 nan 8.370 nan 0.000 0.514 205 V N 0.387 120.278 119.914 -0.039 0.000 3.087 205 V HA 0.385 4.507 4.120 0.003 0.000 0.306 205 V C -0.767 175.204 176.094 -0.205 0.000 1.187 205 V CA -0.848 61.241 62.300 -0.352 0.000 0.999 205 V CB 2.462 33.774 31.823 -0.852 0.000 1.049 205 V HN 0.079 nan 8.190 nan 0.000 0.431 206 T N -0.131 114.277 114.554 -0.244 0.000 2.906 206 T HA 0.599 4.951 4.350 0.003 0.000 0.302 206 T C -0.707 173.923 174.700 -0.118 0.000 1.002 206 T CA -0.538 61.490 62.100 -0.119 0.000 0.988 206 T CB 1.301 70.182 68.868 0.021 0.000 0.972 206 T HN 0.698 nan 8.240 nan 0.000 0.447 207 V N 3.227 123.068 119.914 -0.121 0.000 2.775 207 V HA 0.556 4.677 4.120 0.003 0.000 0.299 207 V C -0.133 175.978 176.094 0.029 0.000 1.062 207 V CA -0.192 62.069 62.300 -0.065 0.000 1.063 207 V CB 0.006 31.751 31.823 -0.130 0.000 0.994 207 V HN 1.211 nan 8.190 nan 0.000 0.483 208 C N 5.852 125.192 119.300 0.066 0.000 2.667 208 C HA 0.534 4.996 4.460 0.003 0.000 0.323 208 C C 1.208 176.316 174.990 0.197 0.000 1.214 208 C CA -0.564 58.529 59.018 0.125 0.000 1.721 208 C CB 1.313 29.118 27.740 0.108 0.000 2.275 208 C HN 0.906 nan 8.230 nan 0.000 0.491 209 I N -1.518 119.182 120.570 0.217 0.000 4.139 209 I HA 0.288 4.459 4.170 0.003 0.000 0.335 209 I C 0.388 176.621 176.117 0.194 0.000 1.327 209 I CA 0.634 62.075 61.300 0.234 0.000 1.112 209 I CB -0.081 38.020 38.000 0.168 0.000 1.058 209 I HN 0.644 nan 8.210 nan 0.000 0.396 210 H N 3.112 122.234 119.070 0.086 0.000 2.771 210 H HA 0.350 4.908 4.556 0.002 0.000 0.361 210 H C -2.282 173.078 175.328 0.053 0.000 1.108 210 H CA -1.680 54.405 56.048 0.062 0.000 1.201 210 H CB 2.920 32.713 29.762 0.052 0.000 1.681 210 H HN -0.205 nan 8.280 nan 0.000 0.534 211 P HA -0.182 nan 4.420 nan 0.000 0.218 211 P C 1.130 178.537 177.300 0.178 0.000 1.146 211 P CA 1.458 64.567 63.100 0.014 0.000 0.813 211 P CB 0.215 31.852 31.700 -0.105 0.000 0.778 212 S N -0.858 115.130 115.700 0.481 0.000 2.481 212 S HA -0.119 4.353 4.470 0.003 0.000 0.231 212 S C 2.020 176.711 174.600 0.152 0.000 0.996 212 S CA 0.538 58.900 58.200 0.271 0.000 0.942 212 S CB -0.932 62.370 63.200 0.169 0.000 0.768 212 S HN 0.249 nan 8.310 nan 0.000 0.520 213 Q N 0.530 120.435 119.800 0.175 0.000 2.245 213 Q HA 0.185 4.527 4.340 0.003 0.000 0.201 213 Q C 1.978 178.026 176.000 0.079 0.000 0.955 213 Q CA 0.912 56.779 55.803 0.107 0.000 0.870 213 Q CB -0.380 28.433 28.738 0.125 0.000 0.945 213 Q HN 0.601 nan 8.270 nan 0.000 0.461 214 I N 1.985 122.601 120.570 0.078 0.000 2.118 214 I HA -0.253 3.919 4.170 0.003 0.000 0.241 214 I C -0.611 175.532 176.117 0.044 0.000 1.070 214 I CA 1.261 62.592 61.300 0.052 0.000 1.327 214 I CB -1.528 36.496 38.000 0.040 0.000 1.034 214 I HN 0.178 nan 8.210 nan 0.000 0.405 215 P HA -0.172 nan 4.420 nan 0.000 0.216 215 P C 1.947 179.274 177.300 0.045 0.000 1.150 215 P CA 1.462 64.587 63.100 0.041 0.000 0.837 215 P CB -0.129 31.594 31.700 0.038 0.000 0.786 216 V N -0.055 119.886 119.914 0.044 0.000 2.427 216 V HA -0.152 3.969 4.120 0.003 0.000 0.248 216 V C 2.511 178.646 176.094 0.069 0.000 1.051 216 V CA 1.545 63.870 62.300 0.042 0.000 1.048 216 V CB -0.863 30.973 31.823 0.022 0.000 0.666 216 V HN -0.107 nan 8.190 nan 0.000 0.456 217 V N 0.465 120.423 119.914 0.074 0.000 2.295 217 V HA -0.226 3.896 4.120 0.003 0.000 0.246 217 V C 2.688 178.867 176.094 0.143 0.000 1.049 217 V CA 2.562 64.930 62.300 0.114 0.000 1.024 217 V CB -0.794 31.056 31.823 0.044 0.000 0.648 217 V HN 0.511 nan 8.190 nan 0.000 0.447 218 R N -0.153 120.389 120.500 0.069 0.000 2.120 218 R HA -0.181 4.161 4.340 0.003 0.000 0.234 218 R C 2.406 178.778 176.300 0.118 0.000 1.123 218 R CA 1.515 57.655 56.100 0.067 0.000 0.975 218 R CB -0.272 30.051 30.300 0.038 0.000 0.866 218 R HN 0.462 nan 8.270 nan 0.000 0.446 219 K N 0.528 120.990 120.400 0.104 0.000 2.116 219 K HA -0.021 4.301 4.320 0.003 0.000 0.203 219 K C 1.985 178.648 176.600 0.105 0.000 1.052 219 K CA 1.066 57.405 56.287 0.088 0.000 0.952 219 K CB 0.008 32.542 32.500 0.057 0.000 0.729 219 K HN 0.123 nan 8.250 nan 0.000 0.446 220 A N 0.228 123.129 122.820 0.137 0.000 1.972 220 A HA -0.143 4.179 4.320 0.003 0.000 0.219 220 A C 1.294 178.922 177.584 0.072 0.000 1.169 220 A CA 1.110 53.203 52.037 0.095 0.000 0.635 220 A CB -0.537 18.524 19.000 0.102 0.000 0.810 220 A HN 0.428 nan 8.150 nan 0.000 0.446 221 Y N -0.649 119.665 120.300 0.025 0.000 2.466 221 Y HA 0.215 4.766 4.550 0.002 0.000 0.272 221 Y C 2.494 178.411 175.900 0.028 0.000 1.169 221 Y CA 0.236 58.354 58.100 0.031 0.000 1.285 221 Y CB -0.750 37.733 38.460 0.039 0.000 1.078 221 Y HN 0.449 nan 8.280 nan 0.000 0.523 222 R N 1.354 121.944 120.500 0.151 0.000 2.410 222 R HA -0.115 4.227 4.340 0.003 0.000 0.207 222 R C 0.399 176.742 176.300 0.072 0.000 1.020 222 R CA 1.455 57.612 56.100 0.094 0.000 0.796 222 R CB -2.742 27.596 30.300 0.062 0.000 0.771 222 R HN 0.351 nan 8.270 nan 0.000 0.435 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.119 63.100 0.031 0.000 0.800 223 P CB 0.000 31.709 31.700 0.014 0.000 0.726