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 3g4c_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMKIDILDK GFVELVDVMG NDLSAVRAAR VSXXXXXXXX ERDRHLIEYL DATA SEQUENCE MKHGHETPFE HIVFTFHVKA PIFVARQWFR HRIASYNELC GRYSKLSYEF DATA SEQUENCE YIPSPERLEG YKTTIPPERV TEKISEIVDK AYRTYLELIE SGVPREVARI DATA SEQUENCE VLPLNLYTRF FWTVNARSLM NFLNLRADSH AQWEIQQYAL AIARIFKEKC DATA SEQUENCE PWTFEAFLKY AYKGDIL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.369 175.328 0.069 0.000 0.993 -1 H CA 0.000 56.052 56.048 0.007 0.000 1.023 -1 H CB 0.000 nan 29.762 nan 0.000 1.292 0 H N 0.139 119.192 119.070 -0.028 0.000 3.128 0 H HA 0.676 5.232 4.556 -0.000 0.000 0.336 0 H C -1.275 174.046 175.328 -0.013 0.000 1.026 0 H CA -0.123 55.911 56.048 -0.023 0.000 1.376 0 H CB 0.912 30.659 29.762 -0.026 0.000 1.882 0 H HN 0.803 nan 8.280 nan 0.000 0.479 1 M N 3.498 122.989 119.600 -0.182 0.000 2.484 1 M HA 0.376 4.856 4.480 -0.000 0.000 0.289 1 M C -1.352 174.890 176.300 -0.098 0.000 1.206 1 M CA -0.793 54.472 55.300 -0.059 0.000 0.892 1 M CB 3.199 35.786 32.600 -0.022 0.000 1.712 1 M HN 0.392 nan 8.290 nan 0.000 0.462 2 K N 2.884 123.267 120.400 -0.028 0.000 2.535 2 K HA 0.710 5.029 4.320 -0.000 0.000 0.250 2 K C -2.087 174.504 176.600 -0.015 0.000 0.948 2 K CA -0.395 55.869 56.287 -0.038 0.000 0.796 2 K CB 1.870 34.322 32.500 -0.081 0.000 1.216 2 K HN 0.740 nan 8.250 nan 0.000 0.432 3 I N 3.301 123.877 120.570 0.010 0.000 2.436 3 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 3 I C -0.438 175.688 176.117 0.016 0.000 1.010 3 I CA -0.906 60.394 61.300 0.000 0.000 1.098 3 I CB 1.854 39.846 38.000 -0.014 0.000 1.266 3 I HN 0.499 nan 8.210 nan 0.000 0.434 4 D N 7.163 127.564 120.400 0.002 0.000 2.304 4 D HA 0.415 5.055 4.640 -0.000 0.000 0.250 4 D C -0.383 175.879 176.300 -0.063 0.000 1.107 4 D CA 0.103 54.113 54.000 0.017 0.000 0.885 4 D CB 2.135 42.949 40.800 0.022 0.000 1.192 4 D HN 0.179 nan 8.370 nan 0.000 0.436 5 I N 3.010 123.507 120.570 -0.121 0.000 2.582 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 5 I C 0.891 176.937 176.117 -0.119 0.000 1.066 5 I CA -0.542 60.581 61.300 -0.295 0.000 1.053 5 I CB 1.542 39.013 38.000 -0.881 0.000 1.241 5 I HN 0.522 nan 8.210 nan 0.000 0.421 6 L N 3.117 124.322 121.223 -0.029 0.000 7.692 6 L HA -0.330 4.010 4.340 -0.000 0.000 0.063 6 L C 1.243 178.273 176.870 0.266 0.000 1.303 6 L CA 1.195 56.155 54.840 0.201 0.000 1.475 6 L CB -0.892 41.274 42.059 0.177 0.000 2.877 6 L HN 0.787 nan 8.230 nan 0.000 1.176 7 D N -0.339 120.307 120.400 0.409 0.000 2.162 7 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 7 D C 1.144 177.550 176.300 0.178 0.000 0.967 7 D CA 1.945 56.126 54.000 0.300 0.000 0.840 7 D CB -0.028 40.975 40.800 0.339 0.000 0.972 7 D HN 0.675 nan 8.370 nan 0.000 0.482 8 K N -0.296 120.175 120.400 0.118 0.000 2.562 8 K HA 0.365 4.685 4.320 -0.000 0.000 0.201 8 K C 0.613 176.970 176.600 -0.404 0.000 1.131 8 K CA -0.174 55.995 56.287 -0.196 0.000 1.059 8 K CB 2.092 34.359 32.500 -0.388 0.000 0.913 8 K HN 0.093 nan 8.250 nan 0.000 0.563 9 G N 1.119 109.840 108.800 -0.132 0.000 2.488 9 G HA2 0.650 4.610 3.960 -0.000 0.000 0.318 9 G HA3 0.650 4.610 3.960 -0.000 0.000 0.318 9 G C -0.637 174.281 174.900 0.030 0.000 1.188 9 G CA -0.471 44.599 45.100 -0.051 0.000 0.944 9 G HN 0.147 nan 8.290 nan 0.000 0.495 10 F N -2.382 117.556 119.950 -0.021 0.000 2.741 10 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 10 F C -1.405 174.367 175.800 -0.046 0.000 1.149 10 F CA -1.575 56.373 58.000 -0.086 0.000 0.930 10 F CB 1.357 40.287 39.000 -0.118 0.000 1.312 10 F HN 0.441 nan 8.300 nan 0.000 0.450 11 V N 1.399 121.468 119.914 0.260 0.000 2.487 11 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 11 V C -0.988 175.235 176.094 0.214 0.000 1.028 11 V CA -0.513 61.907 62.300 0.199 0.000 0.860 11 V CB 1.541 33.446 31.823 0.136 0.000 0.991 11 V HN 0.896 nan 8.190 nan 0.000 0.427 12 E N 4.035 124.358 120.200 0.204 0.000 2.234 12 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 12 E C -1.589 175.024 176.600 0.021 0.000 0.877 12 E CA -0.919 55.505 56.400 0.041 0.000 0.758 12 E CB 2.166 31.857 29.700 -0.014 0.000 1.170 12 E HN 0.570 nan 8.360 nan 0.000 0.415 13 L N 5.766 126.907 121.223 -0.136 0.000 2.281 13 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 13 L C -0.146 176.480 176.870 -0.407 0.000 1.074 13 L CA 0.219 54.920 54.840 -0.232 0.000 0.817 13 L CB 1.354 43.315 42.059 -0.164 0.000 1.168 13 L HN 0.663 nan 8.230 nan 0.000 0.434 14 V N 3.057 122.775 119.914 -0.327 0.000 2.575 14 V HA 0.246 4.366 4.120 -0.000 0.000 0.242 14 V C 0.393 176.412 176.094 -0.125 0.000 1.045 14 V CA 0.823 63.002 62.300 -0.202 0.000 1.065 14 V CB -0.326 31.346 31.823 -0.251 0.000 0.717 14 V HN 0.864 nan 8.190 nan 0.000 0.467 15 D N -1.903 118.377 120.400 -0.201 0.000 2.648 15 D HA 0.507 5.147 4.640 -0.000 0.000 0.244 15 D C -1.704 174.444 176.300 -0.254 0.000 1.244 15 D CA -0.033 53.867 54.000 -0.167 0.000 0.772 15 D CB 2.810 43.539 40.800 -0.119 0.000 1.379 15 D HN -0.105 nan 8.370 nan 0.000 0.428 16 V N 1.531 121.292 119.914 -0.255 0.000 2.888 16 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 16 V C -0.361 175.547 176.094 -0.310 0.000 1.114 16 V CA -0.793 61.262 62.300 -0.407 0.000 0.940 16 V CB 2.088 33.643 31.823 -0.447 0.000 1.021 16 V HN 0.613 nan 8.190 nan 0.000 0.426 17 M N 3.196 122.587 119.600 -0.348 0.000 2.227 17 M HA 0.695 5.175 4.480 -0.000 0.000 0.335 17 M C 0.386 176.548 176.300 -0.231 0.000 1.053 17 M CA 0.754 55.916 55.300 -0.229 0.000 0.973 17 M CB 1.204 33.704 32.600 -0.167 0.000 1.623 17 M HN 1.273 nan 8.290 nan 0.000 0.434 18 G N 3.645 112.348 108.800 -0.162 0.000 2.725 18 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 18 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 18 G C -1.464 173.358 174.900 -0.129 0.000 1.357 18 G CA -0.139 44.890 45.100 -0.117 0.000 0.866 18 G HN 1.224 nan 8.290 nan 0.000 0.548 19 N N -2.243 116.413 118.700 -0.074 0.000 3.364 19 N HA 0.432 5.172 4.740 -0.000 0.000 0.294 19 N C 0.376 175.884 175.510 -0.004 0.000 1.562 19 N CA 0.175 53.185 53.050 -0.066 0.000 0.862 19 N CB 0.058 38.475 38.487 -0.117 0.000 1.691 19 N HN 0.342 nan 8.380 nan 0.000 0.572 20 D N -0.085 120.295 120.400 -0.034 0.000 2.190 20 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 20 D C 1.479 177.834 176.300 0.091 0.000 0.992 20 D CA 1.184 55.227 54.000 0.070 0.000 0.854 20 D CB -0.030 40.742 40.800 -0.046 0.000 0.936 20 D HN 0.422 nan 8.370 nan 0.000 0.462 21 L N 0.685 121.901 121.223 -0.012 0.000 2.376 21 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 21 L C 2.394 179.272 176.870 0.012 0.000 1.133 21 L CA 0.345 55.198 54.840 0.021 0.000 0.816 21 L CB -0.196 41.850 42.059 -0.022 0.000 0.933 21 L HN -0.093 nan 8.230 nan 0.000 0.449 22 S N 0.185 115.889 115.700 0.006 0.000 2.399 22 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 22 S C 2.203 176.799 174.600 -0.007 0.000 1.022 22 S CA 1.178 59.375 58.200 -0.004 0.000 0.983 22 S CB -0.076 63.129 63.200 0.008 0.000 0.803 22 S HN 0.528 nan 8.310 nan 0.000 0.480 23 A N 1.078 123.912 122.820 0.023 0.000 1.872 23 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 23 A C 2.315 179.839 177.584 -0.099 0.000 1.187 23 A CA 1.161 53.145 52.037 -0.090 0.000 0.614 23 A CB -0.916 17.974 19.000 -0.183 0.000 0.826 23 A HN 0.307 nan 8.150 nan 0.000 0.442 24 V N 0.315 120.230 119.914 0.001 0.000 2.252 24 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 24 V C 2.658 178.743 176.094 -0.016 0.000 1.056 24 V CA 2.471 64.789 62.300 0.029 0.000 1.022 24 V CB -0.879 31.009 31.823 0.108 0.000 0.641 24 V HN 0.536 nan 8.190 nan 0.000 0.445 25 R N -0.240 120.242 120.500 -0.029 0.000 2.113 25 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 25 R C 2.385 178.618 176.300 -0.112 0.000 1.142 25 R CA 1.751 57.814 56.100 -0.062 0.000 0.953 25 R CB -0.641 29.617 30.300 -0.069 0.000 0.860 25 R HN 0.583 nan 8.270 nan 0.000 0.438 26 A N 0.896 123.616 122.820 -0.166 0.000 1.873 26 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 26 A C 2.376 179.876 177.584 -0.141 0.000 1.186 26 A CA 1.479 53.365 52.037 -0.252 0.000 0.616 26 A CB -0.693 18.065 19.000 -0.404 0.000 0.823 26 A HN 0.406 nan 8.150 nan 0.000 0.442 27 A N -0.027 122.732 122.820 -0.102 0.000 1.917 27 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 27 A C 2.215 179.765 177.584 -0.057 0.000 1.182 27 A CA 1.744 53.741 52.037 -0.067 0.000 0.633 27 A CB -0.444 18.529 19.000 -0.045 0.000 0.819 27 A HN 0.552 nan 8.150 nan 0.000 0.448 28 R N -1.478 118.990 120.500 -0.053 0.000 2.297 28 R HA 0.231 4.571 4.340 -0.000 0.000 0.197 28 R C 0.072 176.340 176.300 -0.052 0.000 0.943 28 R CA 0.478 56.550 56.100 -0.046 0.000 1.038 28 R CB 0.091 30.372 30.300 -0.033 0.000 0.957 28 R HN 0.255 nan 8.270 nan 0.000 0.484 29 V N 1.675 121.546 119.914 -0.071 0.000 5.616 29 V HA -0.276 3.844 4.120 -0.000 0.000 0.301 29 V C 0.165 176.224 176.094 -0.059 0.000 0.564 29 V CA 0.896 63.151 62.300 -0.074 0.000 0.653 29 V CB -2.206 29.582 31.823 -0.057 0.000 0.372 29 V HN 0.276 nan 8.190 nan 0.000 1.029 40 R N 0.797 121.287 120.500 -0.017 0.000 2.120 40 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 40 R C 0.863 177.198 176.300 0.058 0.000 1.123 40 R CA 1.973 58.067 56.100 -0.010 0.000 0.975 40 R CB 0.250 30.537 30.300 -0.022 0.000 0.866 40 R HN 0.325 nan 8.270 nan 0.000 0.446 41 D N -0.585 119.860 120.400 0.075 0.000 2.103 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 41 D C 1.792 178.166 176.300 0.123 0.000 0.978 41 D CA 0.952 55.048 54.000 0.160 0.000 0.829 41 D CB -0.203 40.781 40.800 0.305 0.000 0.981 41 D HN 0.160 nan 8.370 nan 0.000 0.464 42 R N 0.005 120.388 120.500 -0.195 0.000 2.091 42 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 42 R C 2.384 178.633 176.300 -0.085 0.000 1.136 42 R CA 1.240 57.069 56.100 -0.452 0.000 0.959 42 R CB -0.251 29.411 30.300 -1.063 0.000 0.856 42 R HN 0.287 nan 8.270 nan 0.000 0.437 43 H N 0.554 119.564 119.070 -0.101 0.000 2.387 43 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 43 H C 1.972 177.345 175.328 0.075 0.000 1.099 43 H CA 1.867 57.909 56.048 -0.012 0.000 1.315 43 H CB -0.050 29.697 29.762 -0.025 0.000 1.380 43 H HN 0.293 nan 8.280 nan 0.000 0.513 44 L N 0.419 121.760 121.223 0.196 0.000 2.017 44 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 44 L C 2.588 179.614 176.870 0.259 0.000 1.073 44 L CA 1.159 56.117 54.840 0.197 0.000 0.745 44 L CB -0.370 41.780 42.059 0.151 0.000 0.894 44 L HN 0.267 nan 8.230 nan 0.000 0.432 45 I N -0.087 120.644 120.570 0.270 0.000 2.226 45 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 45 I C 2.404 178.732 176.117 0.352 0.000 1.100 45 I CA 1.433 62.973 61.300 0.401 0.000 1.374 45 I CB -0.208 38.071 38.000 0.464 0.000 1.057 45 I HN 0.342 nan 8.210 nan 0.000 0.413 46 E N -0.173 120.140 120.200 0.187 0.000 2.110 46 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 46 E C 2.057 178.611 176.600 -0.077 0.000 0.988 46 E CA 1.390 57.836 56.400 0.076 0.000 0.804 46 E CB -0.218 29.479 29.700 -0.005 0.000 0.745 46 E HN 0.522 nan 8.360 nan 0.000 0.458 47 Y N 1.527 121.742 120.300 -0.142 0.000 2.145 47 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 47 Y C 1.947 177.913 175.900 0.109 0.000 1.145 47 Y CA 1.411 59.460 58.100 -0.086 0.000 1.148 47 Y CB -0.183 38.294 38.460 0.028 0.000 0.981 47 Y HN -0.065 nan 8.280 nan 0.000 0.507 48 L N -0.808 120.625 121.223 0.351 0.000 2.017 48 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 48 L C 2.542 179.592 176.870 0.300 0.000 1.073 48 L CA 1.705 56.781 54.840 0.393 0.000 0.745 48 L CB -0.587 41.744 42.059 0.453 0.000 0.894 48 L HN 0.342 nan 8.230 nan 0.000 0.432 49 M N 0.173 119.950 119.600 0.295 0.000 2.065 49 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 49 M C 2.197 178.484 176.300 -0.020 0.000 1.069 49 M CA 1.886 57.290 55.300 0.172 0.000 1.110 49 M CB -0.318 32.400 32.600 0.196 0.000 1.328 49 M HN -0.056 nan 8.290 nan 0.000 0.405 50 K N -1.424 118.802 120.400 -0.290 0.000 2.113 50 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 50 K C 1.322 177.607 176.600 -0.525 0.000 1.047 50 K CA 1.895 57.835 56.287 -0.578 0.000 0.928 50 K CB -0.330 31.536 32.500 -1.057 0.000 0.716 50 K HN 0.608 nan 8.250 nan 0.000 0.446 51 H N -2.027 116.864 119.070 -0.298 0.000 2.652 51 H HA 0.187 4.743 4.556 0.000 0.000 0.274 51 H C 0.641 175.738 175.328 -0.385 0.000 1.021 51 H CA 0.101 55.913 56.048 -0.393 0.000 1.187 51 H CB 1.224 30.618 29.762 -0.613 0.000 1.505 51 H HN 0.342 nan 8.280 nan 0.000 0.530 52 G N 1.504 110.240 108.800 -0.107 0.000 2.221 52 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 52 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 52 G C -0.474 174.415 174.900 -0.019 0.000 1.041 52 G CA -0.192 44.893 45.100 -0.026 0.000 0.807 52 G HN 0.511 nan 8.290 nan 0.000 0.502 53 H N 0.593 119.756 119.070 0.155 0.000 2.923 53 H HA 0.254 4.810 4.556 -0.000 0.000 0.251 53 H C 1.323 176.797 175.328 0.243 0.000 1.741 53 H CA 0.241 56.386 56.048 0.161 0.000 1.387 53 H CB 0.267 30.115 29.762 0.144 0.000 1.740 53 H HN 0.677 nan 8.280 nan 0.000 0.544 54 E N 0.430 120.837 120.200 0.345 0.000 2.400 54 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 54 E C 1.757 178.558 176.600 0.335 0.000 1.012 54 E CA 0.695 57.358 56.400 0.438 0.000 0.875 54 E CB 0.415 30.294 29.700 0.299 0.000 0.859 54 E HN 0.540 nan 8.360 nan 0.000 0.498 55 T N -0.094 114.580 114.554 0.200 0.000 2.759 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 55 T C -0.931 173.820 174.700 0.086 0.000 1.042 55 T CA 0.754 62.926 62.100 0.119 0.000 1.140 55 T CB -1.496 67.434 68.868 0.105 0.000 0.864 55 T HN 0.010 nan 8.240 nan 0.000 0.455 56 P HA -0.034 nan 4.420 nan 0.000 0.217 56 P C 0.880 178.119 177.300 -0.102 0.000 1.148 56 P CA 0.896 63.955 63.100 -0.069 0.000 0.828 56 P CB -0.373 31.102 31.700 -0.375 0.000 0.783 57 F N -0.257 119.803 119.950 0.184 0.000 2.604 57 F HA -0.015 4.512 4.527 0.000 0.000 0.298 57 F C 1.936 177.778 175.800 0.069 0.000 1.131 57 F CA 0.712 58.804 58.000 0.153 0.000 1.457 57 F CB -1.140 37.957 39.000 0.162 0.000 1.095 57 F HN 0.015 nan 8.300 nan 0.000 0.574 58 E N -0.693 119.562 120.200 0.092 0.000 2.338 58 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 58 E C 1.204 177.679 176.600 -0.209 0.000 1.007 58 E CA 0.679 57.022 56.400 -0.094 0.000 0.849 58 E CB -0.246 29.326 29.700 -0.213 0.000 0.774 58 E HN 0.575 nan 8.360 nan 0.000 0.506 59 H N -0.417 118.667 119.070 0.024 0.000 2.533 59 H HA 0.175 4.731 4.556 -0.000 0.000 0.271 59 H C 0.375 175.687 175.328 -0.027 0.000 1.000 59 H CA 0.354 56.394 56.048 -0.013 0.000 1.149 59 H CB 0.302 30.047 29.762 -0.027 0.000 1.375 59 H HN 0.092 nan 8.280 nan 0.000 0.582 60 I N 1.633 122.250 120.570 0.079 0.000 2.354 60 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 60 I C -0.362 175.687 176.117 -0.113 0.000 0.989 60 I CA -0.625 60.666 61.300 -0.016 0.000 1.188 60 I CB 2.125 40.194 38.000 0.115 0.000 1.342 60 I HN -0.265 nan 8.210 nan 0.000 0.457 61 V N 6.493 126.224 119.914 -0.305 0.000 2.709 61 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 61 V C -0.805 174.961 176.094 -0.548 0.000 1.062 61 V CA -0.659 61.470 62.300 -0.285 0.000 0.901 61 V CB 2.017 33.726 31.823 -0.190 0.000 1.003 61 V HN 0.380 nan 8.190 nan 0.000 0.425 62 F N 0.809 120.567 119.950 -0.320 0.000 2.546 62 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 62 F C 0.463 175.936 175.800 -0.546 0.000 1.076 62 F CA -0.620 57.077 58.000 -0.505 0.000 0.928 62 F CB 2.416 40.980 39.000 -0.726 0.000 1.189 62 F HN 0.310 nan 8.300 nan 0.000 0.465 63 T N 3.037 117.341 114.554 -0.417 0.000 2.812 63 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 63 T C -1.048 173.333 174.700 -0.532 0.000 0.990 63 T CA -0.440 61.449 62.100 -0.353 0.000 0.960 63 T CB 0.417 69.170 68.868 -0.192 0.000 0.948 63 T HN 0.183 nan 8.240 nan 0.000 0.438 64 F N 1.476 121.345 119.950 -0.136 0.000 2.507 64 F HA 0.460 4.987 4.527 -0.000 0.000 0.327 64 F C 0.599 176.203 175.800 -0.328 0.000 1.068 64 F CA -1.029 56.888 58.000 -0.139 0.000 0.965 64 F CB 1.473 40.509 39.000 0.061 0.000 1.192 64 F HN 0.541 nan 8.300 nan 0.000 0.476 65 H N 1.640 120.567 119.070 -0.239 0.000 2.589 65 H HA 0.713 5.269 4.556 -0.000 0.000 0.335 65 H C -1.929 173.309 175.328 -0.150 0.000 1.019 65 H CA -0.682 55.151 56.048 -0.357 0.000 1.213 65 H CB 1.494 31.034 29.762 -0.371 0.000 1.472 65 H HN 0.454 nan 8.280 nan 0.000 0.508 66 V N 5.709 125.266 119.914 -0.594 0.000 2.656 66 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 66 V C -0.346 175.157 176.094 -0.985 0.000 1.051 66 V CA -0.895 60.881 62.300 -0.875 0.000 0.893 66 V CB 1.896 32.841 31.823 -1.463 0.000 0.999 66 V HN 0.680 nan 8.190 nan 0.000 0.426 67 K N 3.138 122.914 120.400 -1.041 0.000 2.425 67 K HA 0.828 5.148 4.320 -0.000 0.000 0.259 67 K C -0.774 175.706 176.600 -0.200 0.000 0.978 67 K CA -0.236 55.590 56.287 -0.769 0.000 0.883 67 K CB 1.472 33.169 32.500 -1.338 0.000 1.110 67 K HN 0.947 nan 8.250 nan 0.000 0.436 68 A N 4.838 127.631 122.820 -0.044 0.000 2.587 68 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 68 A C -2.902 174.536 177.584 -0.243 0.000 1.087 68 A CA -1.669 50.299 52.037 -0.115 0.000 0.692 68 A CB 1.391 20.014 19.000 -0.627 0.000 1.291 68 A HN 0.506 nan 8.150 nan 0.000 0.407 69 P HA 0.254 nan 4.420 nan 0.000 0.270 69 P C 0.832 177.865 177.300 -0.445 0.000 1.223 69 P CA -0.205 62.526 63.100 -0.615 0.000 0.785 69 P CB 0.451 31.771 31.700 -0.633 0.000 0.923 70 I N 0.654 121.075 120.570 -0.247 0.000 2.208 70 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 70 I C 2.129 178.138 176.117 -0.180 0.000 1.097 70 I CA 1.762 62.942 61.300 -0.200 0.000 1.363 70 I CB -0.608 37.326 38.000 -0.110 0.000 1.051 70 I HN 0.371 nan 8.210 nan 0.000 0.413 71 F N 0.146 120.027 119.950 -0.116 0.000 2.269 71 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 71 F C 2.062 177.820 175.800 -0.071 0.000 1.082 71 F CA 0.824 58.777 58.000 -0.079 0.000 1.360 71 F CB -1.418 37.563 39.000 -0.032 0.000 1.041 71 F HN -0.219 nan 8.300 nan 0.000 0.512 72 V N 1.212 120.618 119.914 -0.847 0.000 2.346 72 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 72 V C 2.958 178.933 176.094 -0.199 0.000 1.037 72 V CA 1.619 63.605 62.300 -0.524 0.000 1.029 72 V CB -1.344 30.067 31.823 -0.686 0.000 0.663 72 V HN 0.518 nan 8.190 nan 0.000 0.454 73 A N -0.036 122.616 122.820 -0.281 0.000 1.933 73 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 73 A C 2.379 179.759 177.584 -0.340 0.000 1.175 73 A CA 2.093 53.932 52.037 -0.329 0.000 0.628 73 A CB -0.586 18.067 19.000 -0.580 0.000 0.814 73 A HN 0.463 nan 8.150 nan 0.000 0.444 74 R N -0.523 119.801 120.500 -0.293 0.000 2.091 74 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 74 R C 2.418 178.691 176.300 -0.045 0.000 1.136 74 R CA 1.916 57.894 56.100 -0.203 0.000 0.959 74 R CB -0.247 29.974 30.300 -0.131 0.000 0.856 74 R HN 0.732 nan 8.270 nan 0.000 0.437 75 Q N -0.944 118.865 119.800 0.015 0.000 2.046 75 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 75 Q C 1.834 177.960 176.000 0.211 0.000 0.975 75 Q CA 1.263 57.112 55.803 0.076 0.000 0.836 75 Q CB -0.289 28.477 28.738 0.048 0.000 0.896 75 Q HN 0.463 nan 8.270 nan 0.000 0.428 76 W N 0.650 121.973 121.300 0.039 0.000 2.333 76 W HA -0.191 4.469 4.660 -0.000 0.000 0.316 76 W C 1.417 178.043 176.519 0.178 0.000 1.215 76 W CA 1.220 58.644 57.345 0.132 0.000 1.278 76 W CB -0.428 29.009 29.460 -0.038 0.000 1.154 76 W HN 0.137 nan 8.180 nan 0.000 0.486 77 F N 1.195 121.115 119.950 -0.050 0.000 2.722 77 F HA -0.067 4.460 4.527 0.000 0.000 0.298 77 F C 2.132 177.843 175.800 -0.148 0.000 1.175 77 F CA 0.774 58.515 58.000 -0.431 0.000 1.462 77 F CB -0.762 37.826 39.000 -0.687 0.000 1.111 77 F HN -0.253 nan 8.300 nan 0.000 0.592 78 R N -0.452 120.147 120.500 0.164 0.000 2.285 78 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 78 R C 0.137 176.437 176.300 -0.000 0.000 1.068 78 R CA 0.428 56.552 56.100 0.041 0.000 1.004 78 R CB -1.117 29.159 30.300 -0.039 0.000 0.873 78 R HN 0.329 nan 8.270 nan 0.000 0.467 79 H N 1.021 120.231 119.070 0.234 0.000 3.067 79 H HA 0.159 4.715 4.556 -0.000 0.000 0.265 79 H C 0.869 176.422 175.328 0.375 0.000 1.234 79 H CA 0.012 56.258 56.048 0.331 0.000 1.452 79 H CB 0.623 30.679 29.762 0.490 0.000 1.527 79 H HN -0.019 nan 8.280 nan 0.000 0.486 80 R N 1.913 122.588 120.500 0.292 0.000 2.200 80 R HA 0.073 4.413 4.340 -0.000 0.000 0.208 80 R C 0.622 177.071 176.300 0.247 0.000 1.033 80 R CA 0.475 56.724 56.100 0.250 0.000 1.000 80 R CB 0.500 30.884 30.300 0.139 0.000 0.906 80 R HN 0.410 nan 8.270 nan 0.000 0.462 81 I N 1.744 122.456 120.570 0.236 0.000 2.204 81 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 81 I C -0.015 176.190 176.117 0.147 0.000 1.153 81 I CA 0.080 61.475 61.300 0.160 0.000 1.546 81 I CB -0.906 37.170 38.000 0.126 0.000 1.490 81 I HN 0.082 nan 8.210 nan 0.000 0.697 82 A N 3.012 125.909 122.820 0.129 0.000 2.490 82 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 82 A C -0.875 176.651 177.584 -0.096 0.000 1.047 82 A CA -0.524 51.497 52.037 -0.027 0.000 0.632 82 A CB 0.900 19.942 19.000 0.070 0.000 1.323 82 A HN 0.242 nan 8.150 nan 0.000 0.448 83 S N -0.491 115.043 115.700 -0.276 0.000 2.503 83 S HA 0.821 5.291 4.470 -0.000 0.000 0.301 83 S C -1.565 172.825 174.600 -0.350 0.000 1.087 83 S CA -0.201 57.898 58.200 -0.167 0.000 1.042 83 S CB 0.892 64.057 63.200 -0.059 0.000 1.043 83 S HN 0.499 nan 8.310 nan 0.000 0.489 84 Y N 0.822 121.164 120.300 0.071 0.000 2.492 84 Y HA 0.528 5.078 4.550 -0.000 0.000 0.346 84 Y C 0.133 176.107 175.900 0.124 0.000 0.997 84 Y CA -0.900 57.215 58.100 0.026 0.000 1.025 84 Y CB 1.759 39.976 38.460 -0.405 0.000 1.263 84 Y HN 0.523 nan 8.280 nan 0.000 0.454 85 N N 2.230 121.156 118.700 0.376 0.000 2.397 85 N HA 0.236 4.976 4.740 -0.000 0.000 0.291 85 N C -1.698 174.035 175.510 0.371 0.000 1.065 85 N CA -0.611 52.614 53.050 0.292 0.000 0.884 85 N CB 2.836 41.416 38.487 0.155 0.000 1.551 85 N HN 0.823 nan 8.380 nan 0.000 0.487 86 E N 1.792 122.177 120.200 0.307 0.000 2.288 86 E HA 0.278 4.628 4.350 -0.000 0.000 0.268 86 E C -0.735 175.973 176.600 0.179 0.000 0.885 86 E CA -0.798 55.787 56.400 0.309 0.000 0.767 86 E CB 1.904 31.756 29.700 0.254 0.000 1.220 86 E HN 0.319 nan 8.360 nan 0.000 0.427 87 L N 3.758 125.081 121.223 0.167 0.000 2.615 87 L HA -0.009 4.331 4.340 -0.000 0.000 0.284 87 L C -0.735 176.176 176.870 0.068 0.000 1.237 87 L CA 0.360 55.267 54.840 0.112 0.000 0.905 87 L CB 0.197 42.320 42.059 0.105 0.000 1.149 87 L HN 0.640 nan 8.230 nan 0.000 0.499 88 C N 6.005 125.351 119.300 0.076 0.000 2.225 88 C HA 0.532 4.992 4.460 -0.000 0.000 0.328 88 C C 1.772 176.755 174.990 -0.011 0.000 1.187 88 C CA -0.102 58.933 59.018 0.028 0.000 1.665 88 C CB -0.757 27.048 27.740 0.109 0.000 2.253 88 C HN 1.047 nan 8.230 nan 0.000 0.497 89 G N 4.369 113.136 108.800 -0.055 0.000 2.509 89 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 89 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 89 G C 1.722 176.576 174.900 -0.077 0.000 1.124 89 G CA 0.266 45.339 45.100 -0.046 0.000 0.776 89 G HN 0.842 nan 8.290 nan 0.000 0.547 90 R N -1.134 119.223 120.500 -0.238 0.000 2.115 90 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 90 R C 1.515 177.624 176.300 -0.318 0.000 1.111 90 R CA 1.176 57.044 56.100 -0.387 0.000 0.976 90 R CB -0.144 29.706 30.300 -0.750 0.000 0.870 90 R HN 0.539 nan 8.270 nan 0.000 0.445 91 Y N -0.991 119.339 120.300 0.050 0.000 2.467 91 Y HA 0.203 4.753 4.550 -0.000 0.000 0.259 91 Y C 0.949 176.884 175.900 0.058 0.000 1.084 91 Y CA -0.613 57.515 58.100 0.046 0.000 1.275 91 Y CB 0.259 38.740 38.460 0.035 0.000 1.208 91 Y HN -0.131 nan 8.280 nan 0.000 0.511 92 S N 0.279 116.095 115.700 0.193 0.000 2.578 92 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 92 S C -0.381 174.322 174.600 0.172 0.000 1.195 92 S CA -0.828 57.469 58.200 0.161 0.000 1.050 92 S CB 2.008 65.291 63.200 0.139 0.000 1.012 92 S HN 0.002 nan 8.310 nan 0.000 0.511 93 K N 3.268 123.773 120.400 0.176 0.000 2.349 93 K HA 0.340 4.660 4.320 -0.000 0.000 0.289 93 K C -0.469 176.292 176.600 0.269 0.000 1.064 93 K CA -0.358 56.071 56.287 0.237 0.000 0.947 93 K CB -0.989 31.614 32.500 0.172 0.000 1.007 93 K HN 0.654 nan 8.250 nan 0.000 0.478 94 L N 3.781 125.213 121.223 0.348 0.000 2.326 94 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 94 L C 0.871 177.925 176.870 0.307 0.000 1.092 94 L CA -0.339 54.623 54.840 0.204 0.000 0.810 94 L CB 1.640 43.701 42.059 0.003 0.000 1.153 94 L HN 0.629 nan 8.230 nan 0.000 0.439 95 S N 0.708 116.506 115.700 0.162 0.000 2.585 95 S HA 0.066 4.535 4.470 -0.000 0.000 0.273 95 S C -0.306 174.254 174.600 -0.066 0.000 1.339 95 S CA -0.294 57.985 58.200 0.131 0.000 1.028 95 S CB 0.296 63.534 63.200 0.064 0.000 0.906 95 S HN 0.352 nan 8.310 nan 0.000 0.528 96 Y N 2.916 123.016 120.300 -0.333 0.000 2.517 96 Y HA 0.154 4.704 4.550 -0.000 0.000 0.341 96 Y C 0.072 175.814 175.900 -0.262 0.000 1.247 96 Y CA -0.212 57.529 58.100 -0.599 0.000 1.774 96 Y CB -0.859 37.267 38.460 -0.557 0.000 1.641 96 Y HN 0.538 nan 8.280 nan 0.000 0.457 97 E N 4.894 124.899 120.200 -0.326 0.000 2.274 97 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 97 E C -1.607 174.791 176.600 -0.337 0.000 0.891 97 E CA -0.603 55.748 56.400 -0.082 0.000 0.784 97 E CB 1.628 31.320 29.700 -0.014 0.000 1.225 97 E HN 0.296 nan 8.360 nan 0.000 0.412 98 F N 1.086 121.229 119.950 0.322 0.000 2.588 98 F HA 0.239 4.766 4.527 -0.000 0.000 0.310 98 F C -0.577 175.432 175.800 0.349 0.000 1.082 98 F CA -1.189 56.944 58.000 0.221 0.000 0.929 98 F CB 1.180 40.205 39.000 0.040 0.000 1.254 98 F HN 0.424 nan 8.300 nan 0.000 0.455 99 Y N 4.714 125.129 120.300 0.191 0.000 2.531 99 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 99 Y C -0.792 175.253 175.900 0.243 0.000 1.024 99 Y CA -1.082 57.153 58.100 0.225 0.000 1.306 99 Y CB 0.031 38.526 38.460 0.059 0.000 1.149 99 Y HN 0.275 nan 8.280 nan 0.000 0.527 100 I N 9.799 130.332 120.570 -0.062 0.000 2.307 100 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 100 I C -2.283 173.542 176.117 -0.488 0.000 1.021 100 I CA -3.080 58.069 61.300 -0.253 0.000 1.224 100 I CB 0.618 38.601 38.000 -0.028 0.000 1.376 100 I HN 0.520 nan 8.210 nan 0.000 0.470 101 P HA 0.044 nan 4.420 nan 0.000 0.266 101 P C 0.150 177.374 177.300 -0.127 0.000 1.195 101 P CA 0.082 62.928 63.100 -0.425 0.000 0.768 101 P CB 0.390 31.923 31.700 -0.279 0.000 0.838 102 S N 3.449 119.147 115.700 -0.002 0.000 2.600 102 S HA 0.225 4.695 4.470 -0.000 0.000 0.265 102 S C -1.661 172.923 174.600 -0.028 0.000 1.325 102 S CA -0.916 57.289 58.200 0.009 0.000 1.002 102 S CB -0.085 63.147 63.200 0.054 0.000 0.921 102 S HN 0.257 nan 8.310 nan 0.000 0.554 103 P HA -0.080 nan 4.420 nan 0.000 0.218 103 P C 0.900 178.178 177.300 -0.036 0.000 1.148 103 P CA 1.141 64.225 63.100 -0.027 0.000 0.822 103 P CB -0.041 31.650 31.700 -0.015 0.000 0.784 104 E N -0.979 119.197 120.200 -0.041 0.000 2.265 104 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 104 E C 1.992 178.511 176.600 -0.135 0.000 0.996 104 E CA 0.657 57.017 56.400 -0.066 0.000 0.832 104 E CB -0.579 29.091 29.700 -0.049 0.000 0.756 104 E HN 0.014 nan 8.360 nan 0.000 0.491 105 R N 0.294 120.699 120.500 -0.159 0.000 2.159 105 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 105 R C 0.679 176.917 176.300 -0.103 0.000 1.131 105 R CA 0.911 56.866 56.100 -0.242 0.000 0.982 105 R CB -0.197 30.009 30.300 -0.156 0.000 0.868 105 R HN 0.093 nan 8.270 nan 0.000 0.453 106 L N 1.135 122.346 121.223 -0.021 0.000 2.688 106 L HA 0.155 4.495 4.340 -0.000 0.000 0.234 106 L C 0.044 176.992 176.870 0.130 0.000 1.192 106 L CA 0.101 55.010 54.840 0.115 0.000 0.984 106 L CB -0.885 41.203 42.059 0.049 0.000 1.232 106 L HN 0.034 nan 8.230 nan 0.000 0.465 107 E N -0.223 119.978 120.200 0.001 0.000 2.415 107 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 107 E C 1.346 177.832 176.600 -0.191 0.000 0.995 107 E CA 0.696 57.052 56.400 -0.073 0.000 0.915 107 E CB 0.640 30.281 29.700 -0.099 0.000 0.951 107 E HN 0.705 nan 8.360 nan 0.000 0.449 108 G N 3.368 112.029 108.800 -0.232 0.000 2.349 108 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.213 108 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.213 108 G C -0.195 174.442 174.900 -0.437 0.000 1.044 108 G CA 0.050 44.900 45.100 -0.417 0.000 0.633 108 G HN 0.650 nan 8.290 nan 0.000 0.506 109 Y N 2.642 122.916 120.300 -0.043 0.000 2.383 109 Y HA 0.561 5.111 4.550 -0.000 0.000 0.344 109 Y C 0.882 176.762 175.900 -0.034 0.000 0.986 109 Y CA -0.559 57.519 58.100 -0.037 0.000 1.175 109 Y CB 0.948 39.383 38.460 -0.042 0.000 1.152 109 Y HN 0.030 nan 8.280 nan 0.000 0.511 110 K N 3.266 123.721 120.400 0.092 0.000 2.363 110 K HA 0.153 4.473 4.320 -0.000 0.000 0.289 110 K C 0.107 176.742 176.600 0.058 0.000 1.063 110 K CA -0.129 56.188 56.287 0.049 0.000 0.967 110 K CB 0.027 32.541 32.500 0.024 0.000 0.987 110 K HN 0.673 nan 8.250 nan 0.000 0.473 111 T N -0.728 113.850 114.554 0.040 0.000 2.895 111 T HA 0.148 4.498 4.350 -0.000 0.000 0.283 111 T C 1.202 175.906 174.700 0.006 0.000 1.014 111 T CA -0.879 61.234 62.100 0.021 0.000 1.037 111 T CB 1.776 70.652 68.868 0.012 0.000 1.006 111 T HN 0.306 nan 8.240 nan 0.000 0.468 112 T N 1.566 116.118 114.554 -0.002 0.000 2.821 112 T HA 0.090 4.440 4.350 -0.000 0.000 0.267 112 T C 0.975 175.670 174.700 -0.009 0.000 1.046 112 T CA 1.121 63.217 62.100 -0.006 0.000 1.139 112 T CB -0.615 68.247 68.868 -0.010 0.000 0.871 112 T HN 0.753 nan 8.240 nan 0.000 0.454 113 I N -0.318 120.245 120.570 -0.012 0.000 2.493 113 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 113 I C -2.834 173.275 176.117 -0.012 0.000 0.998 113 I CA -3.214 58.078 61.300 -0.013 0.000 1.137 113 I CB 1.800 39.789 38.000 -0.018 0.000 1.310 113 I HN -0.239 nan 8.210 nan 0.000 0.445 114 P HA 0.162 nan 4.420 nan 0.000 0.265 114 P C -2.231 175.061 177.300 -0.013 0.000 1.193 114 P CA -1.119 61.975 63.100 -0.010 0.000 0.765 114 P CB -0.029 31.666 31.700 -0.008 0.000 0.823 115 P HA -0.230 nan 4.420 nan 0.000 0.217 115 P C 1.147 178.434 177.300 -0.023 0.000 1.148 115 P CA 1.671 64.760 63.100 -0.018 0.000 0.834 115 P CB -0.026 31.665 31.700 -0.014 0.000 0.783 116 E N -0.735 119.455 120.200 -0.017 0.000 2.085 116 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 116 E C 2.103 178.691 176.600 -0.019 0.000 0.994 116 E CA 1.041 57.432 56.400 -0.015 0.000 0.801 116 E CB -0.579 29.115 29.700 -0.009 0.000 0.743 116 E HN 0.225 nan 8.360 nan 0.000 0.453 117 R N 0.526 121.014 120.500 -0.019 0.000 2.092 117 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 117 R C 2.378 178.659 176.300 -0.032 0.000 1.119 117 R CA 0.989 57.076 56.100 -0.022 0.000 0.970 117 R CB -0.748 29.541 30.300 -0.019 0.000 0.864 117 R HN 0.146 nan 8.270 nan 0.000 0.440 118 V N 0.867 120.759 119.914 -0.037 0.000 2.255 118 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 118 V C 2.349 178.407 176.094 -0.060 0.000 1.051 118 V CA 2.325 64.595 62.300 -0.051 0.000 1.018 118 V CB -0.775 31.015 31.823 -0.056 0.000 0.641 118 V HN 0.354 nan 8.190 nan 0.000 0.445 119 T N -0.309 114.212 114.554 -0.056 0.000 2.699 119 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 119 T C 2.002 176.674 174.700 -0.047 0.000 1.036 119 T CA 1.916 63.980 62.100 -0.060 0.000 1.147 119 T CB -0.208 68.634 68.868 -0.044 0.000 0.862 119 T HN 0.636 nan 8.240 nan 0.000 0.446 120 E N 0.531 120.711 120.200 -0.034 0.000 2.072 120 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 120 E C 2.299 178.879 176.600 -0.032 0.000 0.982 120 E CA 0.820 57.205 56.400 -0.024 0.000 0.803 120 E CB -0.255 29.435 29.700 -0.016 0.000 0.755 120 E HN 0.526 nan 8.360 nan 0.000 0.453 121 K N 0.324 120.700 120.400 -0.040 0.000 2.063 121 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 121 K C 2.053 178.615 176.600 -0.062 0.000 1.048 121 K CA 1.268 57.526 56.287 -0.047 0.000 0.928 121 K CB -0.360 32.111 32.500 -0.048 0.000 0.713 121 K HN 0.259 nan 8.250 nan 0.000 0.442 122 I N 0.015 120.541 120.570 -0.074 0.000 2.179 122 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 122 I C 1.952 178.011 176.117 -0.097 0.000 1.088 122 I CA 1.127 62.370 61.300 -0.095 0.000 1.357 122 I CB -0.273 37.658 38.000 -0.114 0.000 1.051 122 I HN 0.075 nan 8.210 nan 0.000 0.409 123 S N 0.203 115.863 115.700 -0.067 0.000 2.383 123 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 123 S C 2.095 176.663 174.600 -0.054 0.000 1.030 123 S CA 1.522 59.695 58.200 -0.045 0.000 1.002 123 S CB -0.207 62.994 63.200 0.003 0.000 0.829 123 S HN 0.419 nan 8.310 nan 0.000 0.467 124 E N 0.606 120.778 120.200 -0.047 0.000 2.072 124 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 124 E C 1.968 178.529 176.600 -0.064 0.000 0.982 124 E CA 0.716 57.095 56.400 -0.035 0.000 0.803 124 E CB -0.469 29.216 29.700 -0.024 0.000 0.755 124 E HN 0.559 nan 8.360 nan 0.000 0.453 125 I N 0.386 120.903 120.570 -0.088 0.000 2.252 125 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 125 I C 2.301 178.318 176.117 -0.166 0.000 1.102 125 I CA 0.907 62.147 61.300 -0.101 0.000 1.385 125 I CB -0.354 37.592 38.000 -0.091 0.000 1.064 125 I HN 0.060 nan 8.210 nan 0.000 0.414 126 V N 0.779 120.538 119.914 -0.259 0.000 2.282 126 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 126 V C 2.294 178.058 176.094 -0.551 0.000 1.057 126 V CA 2.447 64.423 62.300 -0.541 0.000 1.032 126 V CB -0.950 30.470 31.823 -0.672 0.000 0.645 126 V HN 0.540 nan 8.190 nan 0.000 0.447 127 D N -0.080 120.153 120.400 -0.279 0.000 2.097 127 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 127 D C 2.110 178.415 176.300 0.007 0.000 0.989 127 D CA 1.692 55.660 54.000 -0.054 0.000 0.827 127 D CB -0.161 40.709 40.800 0.117 0.000 0.966 127 D HN 0.336 nan 8.370 nan 0.000 0.456 128 K N 0.430 120.815 120.400 -0.025 0.000 2.032 128 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 128 K C 1.878 178.476 176.600 -0.004 0.000 1.048 128 K CA 1.720 58.006 56.287 -0.001 0.000 0.927 128 K CB -0.743 31.746 32.500 -0.017 0.000 0.712 128 K HN 0.138 nan 8.250 nan 0.000 0.441 129 A N -0.380 122.408 122.820 -0.054 0.000 1.902 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 129 A C 2.251 179.861 177.584 0.044 0.000 1.181 129 A CA 1.659 53.680 52.037 -0.027 0.000 0.623 129 A CB -1.069 17.887 19.000 -0.073 0.000 0.818 129 A HN 0.553 nan 8.150 nan 0.000 0.443 130 Y N 0.486 120.726 120.300 -0.099 0.000 2.200 130 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 130 Y C 2.556 178.562 175.900 0.177 0.000 1.137 130 Y CA 1.909 60.037 58.100 0.046 0.000 1.163 130 Y CB -0.196 38.177 38.460 -0.145 0.000 0.988 130 Y HN 0.241 nan 8.280 nan 0.000 0.518 131 R N -1.104 119.489 120.500 0.155 0.000 2.096 131 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 131 R C 2.093 178.402 176.300 0.015 0.000 1.127 131 R CA 1.799 57.957 56.100 0.097 0.000 0.968 131 R CB -0.701 29.674 30.300 0.126 0.000 0.861 131 R HN 0.294 nan 8.270 nan 0.000 0.440 132 T N 0.668 115.236 114.554 0.024 0.000 2.708 132 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 132 T C 1.484 176.183 174.700 -0.001 0.000 1.037 132 T CA 1.487 63.593 62.100 0.010 0.000 1.146 132 T CB -0.481 68.400 68.868 0.021 0.000 0.865 132 T HN 0.327 nan 8.240 nan 0.000 0.435 133 Y N 2.063 122.286 120.300 -0.128 0.000 2.081 133 Y HA -0.195 4.355 4.550 -0.000 0.000 0.280 133 Y C 2.002 177.787 175.900 -0.192 0.000 1.163 133 Y CA 1.280 59.282 58.100 -0.163 0.000 1.135 133 Y CB -0.701 37.628 38.460 -0.218 0.000 0.970 133 Y HN 0.132 nan 8.280 nan 0.000 0.498 134 L N 0.174 121.166 121.223 -0.385 0.000 2.046 134 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 134 L C 2.627 179.351 176.870 -0.244 0.000 1.077 134 L CA 1.979 56.581 54.840 -0.397 0.000 0.747 134 L CB -0.702 41.228 42.059 -0.214 0.000 0.896 134 L HN 0.372 nan 8.230 nan 0.000 0.432 135 E N 0.707 120.820 120.200 -0.145 0.000 2.077 135 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 135 E C 2.356 178.892 176.600 -0.107 0.000 0.989 135 E CA 1.152 57.498 56.400 -0.091 0.000 0.800 135 E CB -0.053 29.618 29.700 -0.048 0.000 0.746 135 E HN 0.438 nan 8.360 nan 0.000 0.452 136 L N 0.633 121.780 121.223 -0.127 0.000 2.046 136 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 136 L C 2.529 179.310 176.870 -0.148 0.000 1.077 136 L CA 0.480 55.253 54.840 -0.112 0.000 0.747 136 L CB -0.396 41.611 42.059 -0.086 0.000 0.896 136 L HN 0.304 nan 8.230 nan 0.000 0.432 137 I N 0.236 120.652 120.570 -0.255 0.000 2.226 137 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 137 I C 2.441 178.471 176.117 -0.146 0.000 1.100 137 I CA 1.598 62.750 61.300 -0.247 0.000 1.374 137 I CB -1.006 36.742 38.000 -0.419 0.000 1.057 137 I HN 0.358 nan 8.210 nan 0.000 0.413 138 E N 0.395 120.516 120.200 -0.131 0.000 2.153 138 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 138 E C 2.104 178.671 176.600 -0.056 0.000 0.988 138 E CA 1.279 57.633 56.400 -0.076 0.000 0.811 138 E CB -0.066 29.598 29.700 -0.061 0.000 0.746 138 E HN 0.351 nan 8.360 nan 0.000 0.466 139 S N -0.774 114.889 115.700 -0.060 0.000 2.522 139 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 139 S C 1.367 175.946 174.600 -0.036 0.000 0.986 139 S CA 0.632 58.807 58.200 -0.042 0.000 0.929 139 S CB 0.528 63.704 63.200 -0.040 0.000 0.769 139 S HN 0.530 nan 8.310 nan 0.000 0.529 140 G N 0.795 109.568 108.800 -0.044 0.000 2.144 140 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 140 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 140 G C 0.038 174.920 174.900 -0.030 0.000 0.988 140 G CA -0.182 44.899 45.100 -0.032 0.000 0.659 140 G HN 0.369 nan 8.290 nan 0.000 0.522 141 V N 3.066 122.954 119.914 -0.043 0.000 2.521 141 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 141 V C -0.940 175.135 176.094 -0.032 0.000 1.034 141 V CA -1.028 61.252 62.300 -0.035 0.000 1.045 141 V CB 0.979 32.777 31.823 -0.041 0.000 0.974 141 V HN 0.279 nan 8.190 nan 0.000 0.480 142 P HA 0.092 nan 4.420 nan 0.000 0.266 142 P C 0.552 177.855 177.300 0.006 0.000 1.195 142 P CA 0.021 63.124 63.100 0.004 0.000 0.768 142 P CB 0.675 32.383 31.700 0.014 0.000 0.838 143 R N 2.010 122.521 120.500 0.020 0.000 2.127 143 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 143 R C 2.182 178.526 176.300 0.074 0.000 1.134 143 R CA 1.948 58.082 56.100 0.056 0.000 0.975 143 R CB -0.276 30.077 30.300 0.088 0.000 0.865 143 R HN 0.669 nan 8.270 nan 0.000 0.447 144 E N 0.083 120.294 120.200 0.018 0.000 2.268 144 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 144 E C 1.464 178.067 176.600 0.006 0.000 0.995 144 E CA 1.127 57.518 56.400 -0.016 0.000 0.836 144 E CB 0.065 29.731 29.700 -0.058 0.000 0.763 144 E HN 0.121 nan 8.360 nan 0.000 0.491 145 V N 1.297 121.223 119.914 0.020 0.000 2.492 145 V HA 0.001 4.121 4.120 -0.000 0.000 0.241 145 V C 2.537 178.662 176.094 0.051 0.000 1.041 145 V CA 1.225 63.538 62.300 0.022 0.000 1.057 145 V CB -0.284 31.546 31.823 0.010 0.000 0.711 145 V HN 0.439 nan 8.190 nan 0.000 0.468 146 A N 1.999 124.860 122.820 0.069 0.000 1.917 146 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 146 A C 2.159 179.915 177.584 0.286 0.000 1.182 146 A CA 2.417 54.525 52.037 0.118 0.000 0.633 146 A CB -0.489 18.508 19.000 -0.005 0.000 0.819 146 A HN 0.677 nan 8.150 nan 0.000 0.448 147 R N 1.277 121.951 120.500 0.289 0.000 2.285 147 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 147 R C 1.542 177.859 176.300 0.029 0.000 1.068 147 R CA 1.383 57.565 56.100 0.136 0.000 1.004 147 R CB -1.489 28.834 30.300 0.038 0.000 0.873 147 R HN 0.732 nan 8.270 nan 0.000 0.467 148 I N -1.027 119.570 120.570 0.045 0.000 3.001 148 I HA -0.055 4.115 4.170 -0.000 0.000 0.268 148 I C 1.266 177.392 176.117 0.014 0.000 1.267 148 I CA 0.911 62.218 61.300 0.013 0.000 1.472 148 I CB -0.090 37.914 38.000 0.007 0.000 1.089 148 I HN 0.078 nan 8.210 nan 0.000 0.468 149 V N -0.630 119.305 119.914 0.035 0.000 3.306 149 V HA 0.213 4.333 4.120 -0.000 0.000 0.264 149 V C 1.149 177.255 176.094 0.020 0.000 1.149 149 V CA 0.033 62.349 62.300 0.028 0.000 1.143 149 V CB -1.012 30.839 31.823 0.046 0.000 0.767 149 V HN 0.282 nan 8.190 nan 0.000 0.476 150 L N 2.634 123.863 121.223 0.010 0.000 2.397 150 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 150 L C -1.739 175.163 176.870 0.053 0.000 1.148 150 L CA -1.547 53.314 54.840 0.035 0.000 0.825 150 L CB 0.573 42.611 42.059 -0.034 0.000 1.117 150 L HN 0.176 nan 8.230 nan 0.000 0.456 151 P HA 0.157 nan 4.420 nan 0.000 0.276 151 P C 0.631 177.996 177.300 0.108 0.000 1.252 151 P CA -0.578 62.564 63.100 0.070 0.000 0.802 151 P CB 0.959 32.678 31.700 0.031 0.000 1.035 152 L N 0.419 121.690 121.223 0.079 0.000 2.450 152 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 152 L C 1.732 178.767 176.870 0.275 0.000 1.149 152 L CA 1.099 56.017 54.840 0.130 0.000 0.816 152 L CB -0.922 41.199 42.059 0.103 0.000 0.932 152 L HN 0.483 nan 8.230 nan 0.000 0.449 153 N N 0.199 119.060 118.700 0.268 0.000 2.336 153 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 153 N C 0.512 176.136 175.510 0.190 0.000 1.113 153 N CA -0.224 53.037 53.050 0.351 0.000 0.858 153 N CB -0.204 38.488 38.487 0.343 0.000 0.970 153 N HN 0.167 nan 8.380 nan 0.000 0.471 154 L N 1.516 122.826 121.223 0.145 0.000 2.540 154 L HA 0.115 4.455 4.340 -0.000 0.000 0.276 154 L C -0.548 176.174 176.870 -0.247 0.000 1.212 154 L CA -0.237 54.478 54.840 -0.207 0.000 0.893 154 L CB -0.128 41.824 42.059 -0.179 0.000 1.138 154 L HN 0.053 nan 8.230 nan 0.000 0.491 155 Y N 3.908 124.067 120.300 -0.234 0.000 2.442 155 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 155 Y C 0.967 176.770 175.900 -0.161 0.000 1.129 155 Y CA 0.572 58.574 58.100 -0.162 0.000 1.365 155 Y CB 0.922 39.297 38.460 -0.141 0.000 1.233 155 Y HN 0.711 nan 8.280 nan 0.000 0.529 156 T N 4.138 118.705 114.554 0.023 0.000 2.940 156 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 156 T C -0.640 174.092 174.700 0.054 0.000 1.045 156 T CA -0.846 61.265 62.100 0.017 0.000 1.018 156 T CB 0.850 69.691 68.868 -0.044 0.000 1.151 156 T HN 0.645 nan 8.240 nan 0.000 0.529 157 R N 0.926 121.491 120.500 0.108 0.000 2.740 157 R HA 0.740 5.080 4.340 -0.000 0.000 0.282 157 R C -1.361 175.148 176.300 0.347 0.000 0.969 157 R CA -0.696 55.477 56.100 0.122 0.000 0.918 157 R CB 1.646 32.061 30.300 0.192 0.000 1.175 157 R HN 0.644 nan 8.270 nan 0.000 0.464 158 F N -0.785 119.297 119.950 0.221 0.000 2.678 158 F HA 0.543 5.070 4.527 -0.000 0.000 0.308 158 F C -1.729 174.372 175.800 0.501 0.000 1.118 158 F CA -1.374 56.825 58.000 0.330 0.000 0.959 158 F CB 0.813 40.002 39.000 0.315 0.000 1.305 158 F HN 0.152 nan 8.300 nan 0.000 0.443 159 F N 2.272 122.421 119.950 0.332 0.000 2.404 159 F HA 0.475 5.002 4.527 -0.000 0.000 0.339 159 F C -0.901 175.119 175.800 0.367 0.000 1.105 159 F CA -0.834 57.315 58.000 0.247 0.000 1.087 159 F CB 1.506 40.591 39.000 0.142 0.000 1.143 159 F HN 0.660 nan 8.300 nan 0.000 0.491 160 W N 3.864 125.243 121.300 0.132 0.000 2.619 160 W HA 0.530 5.190 4.660 0.000 0.000 0.327 160 W C -1.261 175.260 176.519 0.003 0.000 1.027 160 W CA -1.106 56.239 57.345 0.000 0.000 1.233 160 W CB 1.776 31.278 29.460 0.070 0.000 1.370 160 W HN 0.300 nan 8.180 nan 0.000 0.453 161 T N 5.154 119.573 114.554 -0.225 0.000 2.792 161 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 161 T C -1.398 172.969 174.700 -0.556 0.000 0.990 161 T CA -0.494 61.415 62.100 -0.318 0.000 0.960 161 T CB 1.494 70.274 68.868 -0.146 0.000 0.939 161 T HN 0.294 nan 8.240 nan 0.000 0.439 162 V N 4.313 123.889 119.914 -0.564 0.000 2.969 162 V HA 0.581 4.701 4.120 -0.000 0.000 0.304 162 V C -1.436 174.500 176.094 -0.262 0.000 1.192 162 V CA -1.052 60.900 62.300 -0.580 0.000 0.962 162 V CB 2.350 33.430 31.823 -1.239 0.000 1.045 162 V HN 1.026 nan 8.190 nan 0.000 0.428 163 N N 5.108 123.705 118.700 -0.173 0.000 2.458 163 N HA 0.627 5.367 4.740 -0.000 0.000 0.271 163 N C 0.904 176.379 175.510 -0.057 0.000 1.210 163 N CA 0.015 53.025 53.050 -0.066 0.000 0.978 163 N CB 1.609 40.056 38.487 -0.066 0.000 1.206 163 N HN 0.752 nan 8.380 nan 0.000 0.536 164 A N 0.202 123.047 122.820 0.041 0.000 1.940 164 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 164 A C 2.194 179.703 177.584 -0.126 0.000 1.176 164 A CA 1.514 53.521 52.037 -0.051 0.000 0.631 164 A CB -0.815 18.342 19.000 0.262 0.000 0.814 164 A HN 0.804 nan 8.150 nan 0.000 0.446 165 R N -0.526 119.992 120.500 0.030 0.000 2.070 165 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 165 R C 2.493 178.790 176.300 -0.005 0.000 1.137 165 R CA 1.854 57.981 56.100 0.046 0.000 0.945 165 R CB -0.448 29.927 30.300 0.126 0.000 0.845 165 R HN 0.472 nan 8.270 nan 0.000 0.430 166 S N 0.404 116.099 115.700 -0.008 0.000 2.382 166 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 166 S C 1.956 176.565 174.600 0.015 0.000 1.027 166 S CA 1.152 59.375 58.200 0.038 0.000 0.991 166 S CB -0.254 62.970 63.200 0.039 0.000 0.823 166 S HN 0.441 nan 8.310 nan 0.000 0.469 167 L N 0.564 121.685 121.223 -0.170 0.000 2.046 167 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 167 L C 2.519 179.263 176.870 -0.210 0.000 1.077 167 L CA 1.677 56.348 54.840 -0.282 0.000 0.747 167 L CB -0.275 41.391 42.059 -0.656 0.000 0.896 167 L HN 0.409 nan 8.230 nan 0.000 0.432 168 M N -0.747 118.650 119.600 -0.339 0.000 2.213 168 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 168 M C 1.944 178.287 176.300 0.071 0.000 1.062 168 M CA 1.846 56.899 55.300 -0.413 0.000 1.105 168 M CB -0.515 31.677 32.600 -0.680 0.000 1.385 168 M HN 0.352 nan 8.290 nan 0.000 0.417 169 N N 0.667 119.439 118.700 0.120 0.000 2.120 169 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 169 N C 1.516 177.182 175.510 0.259 0.000 1.024 169 N CA 1.388 54.564 53.050 0.209 0.000 0.852 169 N CB -0.248 38.363 38.487 0.206 0.000 1.003 169 N HN 0.288 nan 8.380 nan 0.000 0.424 170 F N 0.802 120.801 119.950 0.082 0.000 2.095 170 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 170 F C 1.822 177.605 175.800 -0.029 0.000 1.104 170 F CA 1.289 59.249 58.000 -0.067 0.000 1.232 170 F CB -0.222 38.658 39.000 -0.199 0.000 0.987 170 F HN 0.067 nan 8.300 nan 0.000 0.475 171 L N 0.085 121.440 121.223 0.220 0.000 2.056 171 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 171 L C 2.259 179.320 176.870 0.317 0.000 1.078 171 L CA 1.090 56.076 54.840 0.243 0.000 0.749 171 L CB -0.948 41.360 42.059 0.415 0.000 0.901 171 L HN 0.160 nan 8.230 nan 0.000 0.433 172 N N 0.395 119.322 118.700 0.378 0.000 2.091 172 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 172 N C 1.855 177.386 175.510 0.036 0.000 1.021 172 N CA 1.512 54.680 53.050 0.195 0.000 0.862 172 N CB -0.304 38.288 38.487 0.175 0.000 1.018 172 N HN 0.318 nan 8.380 nan 0.000 0.429 173 L N -0.194 121.031 121.223 0.004 0.000 2.202 173 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 173 L C 2.001 178.785 176.870 -0.142 0.000 1.083 173 L CA 0.614 55.422 54.840 -0.053 0.000 0.790 173 L CB 0.012 42.071 42.059 0.000 0.000 0.942 173 L HN 0.011 nan 8.230 nan 0.000 0.452 174 R N 0.345 120.649 120.500 -0.326 0.000 2.195 174 R HA 0.278 4.617 4.340 -0.000 0.000 0.197 174 R C 1.094 177.243 176.300 -0.252 0.000 0.990 174 R CA 0.619 56.456 56.100 -0.438 0.000 1.048 174 R CB -0.363 29.320 30.300 -1.029 0.000 0.997 174 R HN 0.089 nan 8.270 nan 0.000 0.502 175 A N 2.318 125.061 122.820 -0.130 0.000 3.048 175 A HA 0.207 4.527 4.320 -0.000 0.000 0.264 175 A C -0.910 176.740 177.584 0.109 0.000 1.796 175 A CA 0.101 52.161 52.037 0.039 0.000 1.445 175 A CB -0.803 18.296 19.000 0.166 0.000 1.074 175 A HN 0.195 nan 8.150 nan 0.000 0.621 176 D N -0.873 119.543 120.400 0.027 0.000 2.769 176 D HA 0.256 4.895 4.640 -0.000 0.000 0.219 176 D C 1.123 177.433 176.300 0.016 0.000 1.245 176 D CA 0.230 54.253 54.000 0.038 0.000 0.801 176 D CB 1.155 41.979 40.800 0.040 0.000 1.598 176 D HN 0.121 nan 8.370 nan 0.000 0.485 177 S N 1.841 117.525 115.700 -0.026 0.000 2.419 177 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 177 S C 1.295 175.820 174.600 -0.125 0.000 1.019 177 S CA 1.270 59.419 58.200 -0.084 0.000 0.982 177 S CB -0.510 62.591 63.200 -0.165 0.000 0.789 177 S HN 0.656 nan 8.310 nan 0.000 0.490 178 H N 1.824 120.904 119.070 0.016 0.000 2.524 178 H HA 0.513 5.069 4.556 -0.000 0.000 0.282 178 H C 1.256 176.595 175.328 0.018 0.000 1.016 178 H CA 0.571 56.628 56.048 0.015 0.000 1.270 178 H CB -0.277 29.482 29.762 -0.006 0.000 1.394 178 H HN 0.635 nan 8.280 nan 0.000 0.568 179 A N 0.795 123.673 122.820 0.096 0.000 2.332 179 A HA 0.147 4.467 4.320 -0.000 0.000 0.258 179 A C 0.242 177.871 177.584 0.076 0.000 1.087 179 A CA -0.568 51.497 52.037 0.048 0.000 0.802 179 A CB 0.282 19.264 19.000 -0.030 0.000 1.042 179 A HN 0.437 nan 8.150 nan 0.000 0.489 180 Q N 0.318 120.174 119.800 0.092 0.000 2.361 180 Q HA -0.005 4.335 4.340 -0.000 0.000 0.276 180 Q C 0.618 176.739 176.000 0.201 0.000 1.022 180 Q CA 0.151 56.056 55.803 0.170 0.000 0.898 180 Q CB 0.308 29.169 28.738 0.205 0.000 1.246 180 Q HN 0.800 nan 8.270 nan 0.000 0.410 181 W N 3.932 125.291 121.300 0.099 0.000 2.318 181 W HA -0.270 4.390 4.660 0.000 0.000 0.313 181 W C 1.251 177.829 176.519 0.098 0.000 1.221 181 W CA 2.099 59.501 57.345 0.094 0.000 1.266 181 W CB 0.166 29.697 29.460 0.118 0.000 1.150 181 W HN 0.855 nan 8.180 nan 0.000 0.496 182 E N 0.058 120.430 120.200 0.287 0.000 2.058 182 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 182 E C 2.186 178.780 176.600 -0.009 0.000 0.997 182 E CA 2.027 58.468 56.400 0.069 0.000 0.801 182 E CB -0.725 29.092 29.700 0.196 0.000 0.746 182 E HN 0.422 nan 8.360 nan 0.000 0.450 183 I N 0.440 121.007 120.570 -0.006 0.000 2.617 183 I HA -0.264 3.906 4.170 -0.000 0.000 0.256 183 I C 1.837 177.881 176.117 -0.121 0.000 1.167 183 I CA 0.832 62.107 61.300 -0.042 0.000 1.469 183 I CB 0.030 37.945 38.000 -0.142 0.000 1.098 183 I HN 0.158 nan 8.210 nan 0.000 0.436 184 Q N 0.153 119.851 119.800 -0.170 0.000 2.112 184 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 184 Q C 2.110 177.951 176.000 -0.265 0.000 0.987 184 Q CA 1.547 57.222 55.803 -0.213 0.000 0.858 184 Q CB -0.137 28.470 28.738 -0.218 0.000 0.905 184 Q HN 0.529 nan 8.270 nan 0.000 0.420 185 Q N -0.482 119.065 119.800 -0.422 0.000 2.124 185 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 185 Q C 1.807 177.624 176.000 -0.305 0.000 0.977 185 Q CA 1.466 56.982 55.803 -0.478 0.000 0.850 185 Q CB -0.393 27.889 28.738 -0.760 0.000 0.901 185 Q HN 0.544 nan 8.270 nan 0.000 0.429 186 Y N 0.655 120.841 120.300 -0.189 0.000 2.163 186 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 186 Y C 2.430 178.284 175.900 -0.077 0.000 1.136 186 Y CA 1.138 59.204 58.100 -0.057 0.000 1.147 186 Y CB -0.528 37.992 38.460 0.100 0.000 0.987 186 Y HN 0.129 nan 8.280 nan 0.000 0.509 187 A N -0.047 122.775 122.820 0.003 0.000 2.024 187 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 187 A C 2.162 179.759 177.584 0.021 0.000 1.164 187 A CA 1.445 53.490 52.037 0.013 0.000 0.643 187 A CB -1.028 17.870 19.000 -0.170 0.000 0.806 187 A HN 0.508 nan 8.150 nan 0.000 0.451 188 L N -1.187 120.013 121.223 -0.038 0.000 2.109 188 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 188 L C 3.051 179.905 176.870 -0.027 0.000 1.086 188 L CA 0.912 55.734 54.840 -0.030 0.000 0.760 188 L CB -0.519 41.497 42.059 -0.072 0.000 0.910 188 L HN 0.434 nan 8.230 nan 0.000 0.437 189 A N 0.267 123.060 122.820 -0.046 0.000 1.898 189 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 189 A C 2.171 179.745 177.584 -0.016 0.000 1.181 189 A CA 1.108 53.124 52.037 -0.035 0.000 0.620 189 A CB -0.388 18.581 19.000 -0.051 0.000 0.819 189 A HN 0.229 nan 8.150 nan 0.000 0.442 190 I N 0.152 120.708 120.570 -0.023 0.000 2.226 190 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 190 I C 2.944 179.059 176.117 -0.004 0.000 1.100 190 I CA 1.501 62.737 61.300 -0.107 0.000 1.374 190 I CB -1.595 36.329 38.000 -0.127 0.000 1.057 190 I HN 0.369 nan 8.210 nan 0.000 0.413 191 A N 0.558 123.423 122.820 0.075 0.000 1.902 191 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 191 A C 2.553 180.070 177.584 -0.112 0.000 1.181 191 A CA 1.688 53.815 52.037 0.151 0.000 0.623 191 A CB -0.684 18.464 19.000 0.246 0.000 0.818 191 A HN 0.322 nan 8.150 nan 0.000 0.443 192 R N -0.521 119.916 120.500 -0.105 0.000 2.081 192 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 192 R C 1.957 178.171 176.300 -0.143 0.000 1.131 192 R CA 1.650 57.648 56.100 -0.171 0.000 0.960 192 R CB -0.360 29.888 30.300 -0.087 0.000 0.856 192 R HN 0.588 nan 8.270 nan 0.000 0.436 193 I N 0.048 120.601 120.570 -0.029 0.000 2.252 193 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 193 I C 2.155 178.318 176.117 0.076 0.000 1.102 193 I CA 0.789 62.122 61.300 0.055 0.000 1.385 193 I CB -0.364 37.758 38.000 0.204 0.000 1.064 193 I HN 0.147 nan 8.210 nan 0.000 0.414 194 F N 2.295 122.130 119.950 -0.191 0.000 2.065 194 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 194 F C 2.528 178.222 175.800 -0.177 0.000 1.112 194 F CA 1.960 59.829 58.000 -0.219 0.000 1.212 194 F CB -0.639 38.230 39.000 -0.219 0.000 0.975 194 F HN -0.072 nan 8.300 nan 0.000 0.476 195 K N 0.048 120.069 120.400 -0.631 0.000 2.032 195 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 195 K C 2.121 178.523 176.600 -0.330 0.000 1.048 195 K CA 1.774 57.553 56.287 -0.848 0.000 0.927 195 K CB -0.306 31.441 32.500 -1.254 0.000 0.712 195 K HN 0.149 nan 8.250 nan 0.000 0.441 196 E N 0.593 120.675 120.200 -0.196 0.000 2.085 196 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 196 E C 1.805 178.383 176.600 -0.036 0.000 0.994 196 E CA 1.188 57.537 56.400 -0.085 0.000 0.801 196 E CB 0.147 29.824 29.700 -0.038 0.000 0.743 196 E HN 0.256 nan 8.360 nan 0.000 0.453 197 K N -1.050 119.373 120.400 0.039 0.000 2.284 197 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 197 K C 0.789 177.420 176.600 0.052 0.000 1.048 197 K CA 0.252 56.593 56.287 0.090 0.000 0.987 197 K CB 0.508 33.167 32.500 0.264 0.000 0.800 197 K HN 0.041 nan 8.250 nan 0.000 0.486 198 C N 2.539 121.858 119.300 0.032 0.000 3.495 198 C HA 0.243 4.703 4.460 -0.000 0.000 0.201 198 C C -1.608 173.328 174.990 -0.089 0.000 1.408 198 C CA -1.158 57.856 59.018 -0.007 0.000 1.367 198 C CB 0.916 28.752 27.740 0.160 0.000 1.845 198 C HN 0.173 nan 8.230 nan 0.000 0.500 199 P HA -0.119 nan 4.420 nan 0.000 0.216 199 P C 1.292 178.758 177.300 0.278 0.000 1.150 199 P CA 1.659 64.799 63.100 0.067 0.000 0.837 199 P CB 0.164 31.904 31.700 0.068 0.000 0.786 200 W N 0.561 121.897 121.300 0.061 0.000 2.378 200 W HA -0.027 4.633 4.660 -0.000 0.000 0.313 200 W C 2.556 179.133 176.519 0.097 0.000 1.197 200 W CA 1.208 58.608 57.345 0.092 0.000 1.304 200 W CB -2.283 27.247 29.460 0.117 0.000 1.148 200 W HN -0.030 nan 8.180 nan 0.000 0.494 201 T N 0.612 115.369 114.554 0.339 0.000 2.720 201 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 201 T C 1.622 176.346 174.700 0.040 0.000 1.037 201 T CA 1.670 63.881 62.100 0.184 0.000 1.144 201 T CB -0.735 68.253 68.868 0.200 0.000 0.864 201 T HN 0.039 nan 8.240 nan 0.000 0.444 202 F N 2.128 121.931 119.950 -0.245 0.000 2.163 202 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 202 F C 2.564 178.355 175.800 -0.015 0.000 1.094 202 F CA 1.211 59.042 58.000 -0.281 0.000 1.290 202 F CB -0.375 38.309 39.000 -0.527 0.000 1.017 202 F HN 0.001 nan 8.300 nan 0.000 0.483 203 E N 0.392 120.647 120.200 0.091 0.000 2.058 203 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 203 E C 2.534 179.077 176.600 -0.095 0.000 0.997 203 E CA 1.037 57.429 56.400 -0.013 0.000 0.801 203 E CB -1.306 28.447 29.700 0.088 0.000 0.746 203 E HN 0.596 nan 8.360 nan 0.000 0.450 204 A N 0.437 123.278 122.820 0.036 0.000 1.883 204 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 204 A C 2.027 179.651 177.584 0.066 0.000 1.186 204 A CA 1.873 53.982 52.037 0.120 0.000 0.624 204 A CB -0.862 18.282 19.000 0.240 0.000 0.822 204 A HN 0.448 nan 8.150 nan 0.000 0.444 205 F N 0.705 120.570 119.950 -0.140 0.000 2.043 205 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 205 F C 2.003 177.682 175.800 -0.201 0.000 1.121 205 F CA 1.933 59.835 58.000 -0.162 0.000 1.199 205 F CB -0.561 38.318 39.000 -0.201 0.000 0.968 205 F HN 0.156 nan 8.300 nan 0.000 0.478 206 L N -0.088 120.805 121.223 -0.551 0.000 2.046 206 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 206 L C 2.590 179.212 176.870 -0.413 0.000 1.077 206 L CA 1.726 56.202 54.840 -0.606 0.000 0.747 206 L CB -0.715 40.993 42.059 -0.585 0.000 0.896 206 L HN 0.164 nan 8.230 nan 0.000 0.432 207 K N -1.000 119.126 120.400 -0.456 0.000 2.057 207 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 207 K C 1.818 177.992 176.600 -0.709 0.000 1.050 207 K CA 1.557 57.441 56.287 -0.671 0.000 0.935 207 K CB 0.027 31.898 32.500 -1.047 0.000 0.715 207 K HN 0.237 nan 8.250 nan 0.000 0.439 208 Y N -1.872 118.349 120.300 -0.132 0.000 2.607 208 Y HA 0.256 4.806 4.550 0.000 0.000 0.276 208 Y C 1.763 177.591 175.900 -0.119 0.000 1.117 208 Y CA 0.213 58.244 58.100 -0.115 0.000 1.273 208 Y CB 0.314 38.714 38.460 -0.101 0.000 1.282 208 Y HN -0.032 nan 8.280 nan 0.000 0.514 209 A N -1.690 121.116 122.820 -0.022 0.000 2.211 209 A HA 0.102 4.422 4.320 -0.000 0.000 0.208 209 A C -0.119 177.347 177.584 -0.196 0.000 1.250 209 A CA -0.175 51.851 52.037 -0.018 0.000 0.935 209 A CB -0.605 18.501 19.000 0.176 0.000 0.982 209 A HN 0.245 nan 8.150 nan 0.000 0.490 210 Y N 2.546 122.416 120.300 -0.717 0.000 2.605 210 Y HA 0.213 4.763 4.550 -0.000 0.000 0.336 210 Y C 0.919 176.596 175.900 -0.371 0.000 1.111 210 Y CA 0.153 57.724 58.100 -0.881 0.000 1.422 210 Y CB 0.533 38.285 38.460 -1.180 0.000 1.193 210 Y HN 0.134 nan 8.280 nan 0.000 0.526 211 K N 4.353 124.351 120.400 -0.671 0.000 2.379 211 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 211 K C 1.107 177.290 176.600 -0.696 0.000 1.031 211 K CA 0.402 56.371 56.287 -0.530 0.000 1.037 211 K CB 0.375 32.729 32.500 -0.244 0.000 0.824 211 K HN 0.847 nan 8.250 nan 0.000 0.516 212 G N 2.049 110.078 108.800 -1.285 0.000 2.553 212 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.278 212 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.278 212 G C 0.114 174.708 174.900 -0.510 0.000 1.349 212 G CA -0.045 44.610 45.100 -0.741 0.000 1.037 212 G HN 0.251 nan 8.290 nan 0.000 0.508 213 D N -2.442 117.915 120.400 -0.072 0.000 2.525 213 D HA -0.020 4.620 4.640 -0.000 0.000 0.231 213 D C 1.541 177.909 176.300 0.113 0.000 1.216 213 D CA 0.028 54.045 54.000 0.028 0.000 0.813 213 D CB -0.304 40.488 40.800 -0.013 0.000 1.108 213 D HN 0.486 nan 8.370 nan 0.000 0.524 214 I N -2.417 118.262 120.570 0.181 0.000 3.939 214 I HA 0.296 4.466 4.170 -0.000 0.000 0.313 214 I C 0.617 176.797 176.117 0.104 0.000 1.274 214 I CA -0.360 61.011 61.300 0.117 0.000 1.301 214 I CB 0.171 38.217 38.000 0.077 0.000 1.105 214 I HN -0.215 nan 8.210 nan 0.000 0.427 215 L N 0.000 121.294 121.223 0.118 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 215 L CB 0.000 41.784 42.059 -0.458 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502