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 3eg4_1_A DATA FIRST_RESID 6 DATA SEQUENCE LASLEKTIEK AFDERDGINT ATRGEVREAV EQSLILLDRG EVRVAEKQAD DATA SEQUENCE GNWHVNQWLK KAVLLSFRLN PMEVIKGGPG QSSWWDKVPS KFDGWTANEF DATA SEQUENCE EKAGFRAVPN CIVRHSAYIA PNAILMPSFV NLGAYVDKGA MIDTWATVGS DATA SEQUENCE CAQIGKNVHL SGGVGIGGVL EPMQAGPTII EDNCFIGARS EVVEGCIVRE DATA SEQUENCE GSVLGMGVFI GKSTKIVDRA TGEVFYGEVP PYSVVVAGTM PGKNVPGENW DATA SEQUENCE GPSLYCAVIV KRADEKTRSK TSINELLRD 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.742 176.870 -0.214 0.000 1.165 6 L CA 0.000 54.807 54.840 -0.056 0.000 0.813 6 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 7 A N 2.676 125.388 122.820 -0.179 0.000 1.930 7 A HA -0.090 4.200 4.320 -0.049 0.000 0.217 7 A C 2.060 179.505 177.584 -0.231 0.000 1.175 7 A CA 2.070 53.970 52.037 -0.228 0.000 0.627 7 A CB -0.325 18.590 19.000 -0.142 0.000 0.815 7 A HN 0.978 nan 8.150 nan 0.000 0.443 8 S N -0.413 115.195 115.700 -0.153 0.000 2.368 8 S HA -0.108 4.333 4.470 -0.049 0.000 0.225 8 S C 1.963 176.482 174.600 -0.135 0.000 1.030 8 S CA 1.428 59.558 58.200 -0.117 0.000 0.999 8 S CB -0.499 62.662 63.200 -0.065 0.000 0.844 8 S HN 0.484 nan 8.310 nan 0.000 0.459 9 L N 1.136 122.268 121.223 -0.151 0.000 2.017 9 L HA -0.116 4.194 4.340 -0.049 0.000 0.208 9 L C 2.798 179.515 176.870 -0.254 0.000 1.073 9 L CA 2.043 56.819 54.840 -0.106 0.000 0.745 9 L CB -0.610 41.456 42.059 0.011 0.000 0.894 9 L HN 0.496 nan 8.230 nan 0.000 0.432 10 E N 0.140 119.917 120.200 -0.705 0.000 2.085 10 E HA -0.251 4.069 4.350 -0.049 0.000 0.194 10 E C 2.161 178.544 176.600 -0.361 0.000 0.994 10 E CA 1.183 56.998 56.400 -0.974 0.000 0.801 10 E CB 0.197 29.080 29.700 -1.362 0.000 0.743 10 E HN 0.237 nan 8.360 nan 0.000 0.453 11 K N -0.023 120.221 120.400 -0.259 0.000 2.057 11 K HA -0.096 4.195 4.320 -0.049 0.000 0.207 11 K C 2.272 178.840 176.600 -0.053 0.000 1.049 11 K CA 1.690 57.901 56.287 -0.127 0.000 0.931 11 K CB -0.727 31.710 32.500 -0.104 0.000 0.714 11 K HN 0.211 nan 8.250 nan 0.000 0.440 12 T N 2.391 116.921 114.554 -0.040 0.000 2.708 12 T HA -0.069 4.251 4.350 -0.049 0.000 0.266 12 T C 1.950 176.685 174.700 0.057 0.000 1.037 12 T CA 0.876 62.983 62.100 0.012 0.000 1.146 12 T CB -0.059 68.820 68.868 0.018 0.000 0.865 12 T HN 0.007 nan 8.240 nan 0.000 0.435 13 I N 1.579 122.202 120.570 0.089 0.000 2.226 13 I HA -0.100 4.041 4.170 -0.049 0.000 0.245 13 I C 2.427 178.647 176.117 0.172 0.000 1.100 13 I CA 1.384 62.784 61.300 0.166 0.000 1.374 13 I CB -1.195 36.989 38.000 0.306 0.000 1.057 13 I HN 0.397 nan 8.210 nan 0.000 0.413 14 E N 0.670 120.942 120.200 0.120 0.000 2.077 14 E HA -0.260 4.061 4.350 -0.049 0.000 0.193 14 E C 2.220 178.907 176.600 0.144 0.000 0.989 14 E CA 1.314 57.790 56.400 0.127 0.000 0.800 14 E CB -0.079 29.658 29.700 0.061 0.000 0.746 14 E HN 0.392 nan 8.360 nan 0.000 0.452 15 K N 0.686 121.140 120.400 0.090 0.000 2.025 15 K HA -0.117 4.174 4.320 -0.049 0.000 0.207 15 K C 2.165 178.815 176.600 0.083 0.000 1.049 15 K CA 1.105 57.435 56.287 0.072 0.000 0.933 15 K CB -0.107 32.417 32.500 0.039 0.000 0.714 15 K HN 0.073 nan 8.250 nan 0.000 0.438 16 A N 0.778 123.655 122.820 0.096 0.000 1.908 16 A HA -0.195 4.095 4.320 -0.049 0.000 0.218 16 A C 2.025 179.673 177.584 0.107 0.000 1.181 16 A CA 1.532 53.622 52.037 0.089 0.000 0.627 16 A CB -0.902 18.157 19.000 0.097 0.000 0.818 16 A HN 0.534 nan 8.150 nan 0.000 0.445 17 F N 1.099 121.065 119.950 0.026 0.000 2.171 17 F HA -0.159 4.341 4.527 -0.045 0.000 0.300 17 F C 1.473 177.283 175.800 0.017 0.000 1.090 17 F CA 1.983 59.995 58.000 0.020 0.000 1.293 17 F CB -0.095 38.921 39.000 0.027 0.000 1.013 17 F HN 0.232 nan 8.300 nan 0.000 0.486 18 D N 0.106 120.551 120.400 0.075 0.000 2.312 18 D HA -0.103 4.507 4.640 -0.049 0.000 0.211 18 D C 1.316 177.571 176.300 -0.075 0.000 0.964 18 D CA 1.040 55.032 54.000 -0.014 0.000 0.877 18 D CB -0.245 40.594 40.800 0.065 0.000 0.924 18 D HN 0.529 nan 8.370 nan 0.000 0.515 19 E N 0.229 120.394 120.200 -0.059 0.000 2.499 19 E HA 0.054 4.374 4.350 -0.049 0.000 0.199 19 E C 1.585 178.136 176.600 -0.082 0.000 1.016 19 E CA -0.229 56.138 56.400 -0.054 0.000 0.933 19 E CB 0.335 30.025 29.700 -0.016 0.000 1.050 19 E HN 0.316 nan 8.360 nan 0.000 0.462 20 R N 0.836 121.239 120.500 -0.163 0.000 2.200 20 R HA -0.143 4.167 4.340 -0.049 0.000 0.234 20 R C 1.287 177.523 176.300 -0.106 0.000 1.127 20 R CA 1.221 57.224 56.100 -0.160 0.000 0.989 20 R CB -0.209 29.892 30.300 -0.331 0.000 0.869 20 R HN 0.005 nan 8.270 nan 0.000 0.459 21 D N 1.044 121.382 120.400 -0.103 0.000 2.218 21 D HA -0.073 4.537 4.640 -0.049 0.000 0.204 21 D C 1.277 177.555 176.300 -0.036 0.000 0.976 21 D CA 1.454 55.416 54.000 -0.063 0.000 0.853 21 D CB -0.042 40.724 40.800 -0.058 0.000 0.939 21 D HN 0.561 nan 8.370 nan 0.000 0.481 22 G N -0.143 108.638 108.800 -0.032 0.000 3.448 22 G HA2 0.183 4.113 3.960 -0.049 0.000 0.261 22 G HA3 0.183 4.113 3.960 -0.049 0.000 0.261 22 G C 0.435 175.330 174.900 -0.008 0.000 1.173 22 G CA -0.249 44.842 45.100 -0.015 0.000 0.835 22 G HN 0.039 nan 8.290 nan 0.000 0.534 23 I N 2.005 122.569 120.570 -0.009 0.000 2.354 23 I HA 0.410 4.551 4.170 -0.049 0.000 0.292 23 I C -0.481 175.642 176.117 0.010 0.000 0.989 23 I CA -0.904 60.399 61.300 0.004 0.000 1.188 23 I CB 0.868 38.874 38.000 0.009 0.000 1.342 23 I HN 0.331 nan 8.210 nan 0.000 0.457 24 N N 1.871 120.580 118.700 0.016 0.000 3.344 24 N HA 0.201 4.911 4.740 -0.049 0.000 0.296 24 N C 0.477 175.999 175.510 0.020 0.000 1.571 24 N CA -0.297 52.764 53.050 0.018 0.000 0.844 24 N CB 0.177 38.672 38.487 0.013 0.000 1.718 24 N HN 0.373 nan 8.380 nan 0.000 0.589 25 T N -4.108 110.456 114.554 0.017 0.000 2.977 25 T HA 0.025 4.346 4.350 -0.049 0.000 0.271 25 T C 1.373 176.082 174.700 0.015 0.000 1.105 25 T CA 1.116 63.225 62.100 0.015 0.000 1.116 25 T CB -0.580 68.293 68.868 0.008 0.000 0.878 25 T HN 0.708 nan 8.240 nan 0.000 0.509 26 A N 0.958 123.787 122.820 0.015 0.000 2.220 26 A HA 0.333 4.623 4.320 -0.049 0.000 0.211 26 A C 1.286 178.879 177.584 0.015 0.000 1.176 26 A CA -0.119 51.926 52.037 0.014 0.000 0.834 26 A CB -0.433 18.575 19.000 0.013 0.000 0.868 26 A HN 0.463 nan 8.150 nan 0.000 0.488 27 T N 1.470 116.034 114.554 0.016 0.000 2.934 27 T HA 0.256 4.576 4.350 -0.049 0.000 0.306 27 T C 0.715 175.427 174.700 0.019 0.000 1.042 27 T CA 0.623 62.733 62.100 0.018 0.000 1.145 27 T CB 0.546 69.426 68.868 0.020 0.000 0.982 27 T HN 0.510 nan 8.240 nan 0.000 0.544 28 R N 1.093 121.604 120.500 0.018 0.000 3.117 28 R HA 0.684 4.995 4.340 -0.049 0.000 0.137 28 R C 1.241 177.554 176.300 0.020 0.000 0.996 28 R CA -0.510 55.601 56.100 0.019 0.000 0.604 28 R CB -0.307 30.003 30.300 0.017 0.000 1.038 28 R HN 0.833 nan 8.270 nan 0.000 0.389 29 G N 1.110 109.921 108.800 0.019 0.000 2.581 29 G HA2 -0.375 3.555 3.960 -0.049 0.000 0.291 29 G HA3 -0.375 3.555 3.960 -0.049 0.000 0.291 29 G C 0.592 175.506 174.900 0.022 0.000 1.277 29 G CA 0.819 45.930 45.100 0.019 0.000 0.959 29 G HN 0.650 nan 8.290 nan 0.000 0.554 30 E N -0.671 119.542 120.200 0.022 0.000 2.106 30 E HA -0.020 4.301 4.350 -0.049 0.000 0.192 30 E C 2.818 179.438 176.600 0.033 0.000 0.984 30 E CA 1.209 57.624 56.400 0.025 0.000 0.806 30 E CB -0.147 29.564 29.700 0.020 0.000 0.750 30 E HN 0.342 nan 8.360 nan 0.000 0.458 31 V N 1.207 121.141 119.914 0.034 0.000 2.261 31 V HA -0.286 3.804 4.120 -0.049 0.000 0.246 31 V C 2.447 178.569 176.094 0.046 0.000 1.047 31 V CA 2.076 64.402 62.300 0.043 0.000 1.015 31 V CB -0.534 31.312 31.823 0.040 0.000 0.642 31 V HN 0.210 nan 8.190 nan 0.000 0.446 32 R N 0.025 120.548 120.500 0.038 0.000 2.091 32 R HA -0.252 4.058 4.340 -0.049 0.000 0.238 32 R C 2.332 178.658 176.300 0.044 0.000 1.136 32 R CA 2.162 58.285 56.100 0.039 0.000 0.959 32 R CB -0.238 30.081 30.300 0.031 0.000 0.856 32 R HN 0.530 nan 8.270 nan 0.000 0.437 33 E N 0.136 120.361 120.200 0.041 0.000 2.077 33 E HA -0.113 4.207 4.350 -0.049 0.000 0.193 33 E C 1.703 178.338 176.600 0.058 0.000 0.989 33 E CA 1.677 58.104 56.400 0.045 0.000 0.800 33 E CB -0.210 29.512 29.700 0.037 0.000 0.746 33 E HN 0.456 nan 8.360 nan 0.000 0.452 34 A N -0.087 122.771 122.820 0.063 0.000 1.902 34 A HA -0.138 4.153 4.320 -0.049 0.000 0.217 34 A C 2.496 180.143 177.584 0.106 0.000 1.181 34 A CA 1.630 53.719 52.037 0.087 0.000 0.623 34 A CB -0.799 18.252 19.000 0.084 0.000 0.818 34 A HN 0.191 nan 8.150 nan 0.000 0.443 35 V N 0.250 120.216 119.914 0.088 0.000 2.295 35 V HA -0.281 3.809 4.120 -0.049 0.000 0.246 35 V C 2.445 178.584 176.094 0.074 0.000 1.049 35 V CA 2.335 64.681 62.300 0.077 0.000 1.024 35 V CB -0.864 30.994 31.823 0.058 0.000 0.648 35 V HN 0.632 nan 8.190 nan 0.000 0.447 36 E N -0.144 120.102 120.200 0.075 0.000 2.077 36 E HA -0.259 4.061 4.350 -0.049 0.000 0.193 36 E C 2.550 179.214 176.600 0.108 0.000 0.989 36 E CA 1.491 57.944 56.400 0.090 0.000 0.800 36 E CB -0.288 29.451 29.700 0.065 0.000 0.746 36 E HN 0.755 nan 8.360 nan 0.000 0.452 37 Q N 0.963 120.818 119.800 0.093 0.000 2.096 37 Q HA -0.192 4.119 4.340 -0.049 0.000 0.204 37 Q C 2.179 178.237 176.000 0.096 0.000 0.982 37 Q CA 2.003 57.862 55.803 0.094 0.000 0.850 37 Q CB -0.994 27.798 28.738 0.090 0.000 0.901 37 Q HN 0.162 nan 8.270 nan 0.000 0.422 38 S N 0.346 116.107 115.700 0.102 0.000 2.368 38 S HA -0.082 4.359 4.470 -0.049 0.000 0.225 38 S C 1.999 176.584 174.600 -0.026 0.000 1.030 38 S CA 1.403 59.642 58.200 0.065 0.000 0.999 38 S CB -0.213 63.034 63.200 0.078 0.000 0.844 38 S HN 0.506 nan 8.310 nan 0.000 0.459 39 L N 1.100 122.321 121.223 -0.003 0.000 2.156 39 L HA 0.099 4.409 4.340 -0.049 0.000 0.208 39 L C 1.971 178.777 176.870 -0.107 0.000 1.095 39 L CA 1.109 55.911 54.840 -0.063 0.000 0.770 39 L CB -0.588 41.490 42.059 0.031 0.000 0.914 39 L HN 0.301 nan 8.230 nan 0.000 0.439 40 I N -1.184 119.424 120.570 0.063 0.000 2.179 40 I HA -0.325 3.815 4.170 -0.049 0.000 0.242 40 I C 2.265 178.394 176.117 0.020 0.000 1.088 40 I CA 1.265 62.620 61.300 0.091 0.000 1.357 40 I CB -0.267 37.825 38.000 0.153 0.000 1.051 40 I HN 0.186 nan 8.210 nan 0.000 0.409 41 L N 0.104 121.335 121.223 0.014 0.000 2.042 41 L HA -0.242 4.069 4.340 -0.049 0.000 0.210 41 L C 2.546 179.386 176.870 -0.050 0.000 1.076 41 L CA 1.315 56.154 54.840 -0.003 0.000 0.749 41 L CB -0.535 41.542 42.059 0.030 0.000 0.893 41 L HN 0.277 nan 8.230 nan 0.000 0.432 42 L N -0.338 120.833 121.223 -0.088 0.000 2.012 42 L HA -0.279 4.032 4.340 -0.049 0.000 0.210 42 L C 2.192 179.010 176.870 -0.087 0.000 1.073 42 L CA 1.634 56.413 54.840 -0.103 0.000 0.748 42 L CB -0.486 41.480 42.059 -0.155 0.000 0.891 42 L HN 0.291 nan 8.230 nan 0.000 0.431 43 D N -0.224 120.095 120.400 -0.135 0.000 2.182 43 D HA -0.181 4.430 4.640 -0.049 0.000 0.201 43 D C 2.076 178.444 176.300 0.112 0.000 0.986 43 D CA 1.105 55.051 54.000 -0.090 0.000 0.847 43 D CB 0.178 40.880 40.800 -0.164 0.000 0.942 43 D HN 0.116 nan 8.370 nan 0.000 0.467 44 R N -1.273 119.262 120.500 0.058 0.000 2.317 44 R HA 0.241 4.551 4.340 -0.049 0.000 0.208 44 R C 1.396 177.484 176.300 -0.353 0.000 0.914 44 R CA 0.521 56.652 56.100 0.052 0.000 1.060 44 R CB 0.518 30.833 30.300 0.024 0.000 1.015 44 R HN 0.181 nan 8.270 nan 0.000 0.498 45 G N 1.497 109.985 108.800 -0.520 0.000 2.166 45 G HA2 -0.343 3.587 3.960 -0.049 0.000 0.260 45 G HA3 -0.343 3.587 3.960 -0.049 0.000 0.260 45 G C 0.564 175.267 174.900 -0.329 0.000 0.986 45 G CA 0.708 45.265 45.100 -0.905 0.000 0.683 45 G HN 0.470 nan 8.290 nan 0.000 0.527 46 E N -0.853 119.236 120.200 -0.185 0.000 2.358 46 E HA 0.261 4.581 4.350 -0.049 0.000 0.195 46 E C 1.286 177.880 176.600 -0.009 0.000 1.010 46 E CA 0.996 57.354 56.400 -0.070 0.000 0.856 46 E CB 0.235 29.914 29.700 -0.036 0.000 0.795 46 E HN 0.971 nan 8.360 nan 0.000 0.504 47 V N -1.497 118.413 119.914 -0.006 0.000 3.130 47 V HA 0.653 4.744 4.120 -0.049 0.000 0.310 47 V C -1.043 175.055 176.094 0.007 0.000 1.158 47 V CA -1.412 60.893 62.300 0.008 0.000 1.029 47 V CB 2.212 34.032 31.823 -0.005 0.000 1.057 47 V HN 0.104 nan 8.190 nan 0.000 0.436 48 R N 0.673 121.158 120.500 -0.025 0.000 2.707 48 R HA 0.705 5.015 4.340 -0.049 0.000 0.272 48 R C -0.348 175.906 176.300 -0.078 0.000 1.011 48 R CA -0.527 55.563 56.100 -0.017 0.000 0.893 48 R CB 1.787 32.026 30.300 -0.101 0.000 1.233 48 R HN 0.390 nan 8.270 nan 0.000 0.464 49 V N 0.386 120.253 119.914 -0.079 0.000 2.407 49 V HA -0.071 4.019 4.120 -0.049 0.000 0.248 49 V C 0.937 176.993 176.094 -0.062 0.000 1.055 49 V CA 2.236 64.464 62.300 -0.120 0.000 1.049 49 V CB -0.579 31.175 31.823 -0.115 0.000 0.662 49 V HN 0.829 nan 8.190 nan 0.000 0.455 50 A N 0.161 122.992 122.820 0.017 0.000 2.449 50 A HA 0.742 5.032 4.320 -0.049 0.000 0.302 50 A C -0.639 177.110 177.584 0.275 0.000 1.048 50 A CA -0.673 51.450 52.037 0.142 0.000 0.708 50 A CB 1.371 20.469 19.000 0.164 0.000 1.274 50 A HN 0.448 nan 8.150 nan 0.000 0.410 51 E N 1.245 121.586 120.200 0.235 0.000 2.340 51 E HA 0.504 4.825 4.350 -0.049 0.000 0.273 51 E C -1.052 175.320 176.600 -0.379 0.000 0.891 51 E CA -1.022 55.360 56.400 -0.030 0.000 0.757 51 E CB 2.031 31.686 29.700 -0.076 0.000 1.231 51 E HN 0.483 nan 8.360 nan 0.000 0.439 52 K N 2.193 121.960 120.400 -1.056 0.000 2.297 52 K HA 0.118 4.409 4.320 -0.049 0.000 0.286 52 K C -0.461 175.809 176.600 -0.551 0.000 1.053 52 K CA -0.078 55.472 56.287 -1.228 0.000 0.940 52 K CB 0.960 32.449 32.500 -1.686 0.000 1.019 52 K HN 0.473 nan 8.250 nan 0.000 0.475 53 Q N 1.375 120.952 119.800 -0.371 0.000 2.212 53 Q HA 0.384 4.694 4.340 -0.049 0.000 0.238 53 Q C -0.598 175.289 176.000 -0.189 0.000 0.955 53 Q CA -0.867 54.805 55.803 -0.219 0.000 0.906 53 Q CB 1.610 30.260 28.738 -0.147 0.000 1.215 53 Q HN 0.720 nan 8.270 nan 0.000 0.478 54 A N 1.686 124.425 122.820 -0.135 0.000 2.401 54 A HA 0.208 4.499 4.320 -0.049 0.000 0.259 54 A C 0.520 178.055 177.584 -0.081 0.000 1.103 54 A CA 0.755 52.733 52.037 -0.098 0.000 0.789 54 A CB 0.059 19.014 19.000 -0.076 0.000 1.035 54 A HN 1.018 nan 8.150 nan 0.000 0.491 55 D N 1.109 121.471 120.400 -0.063 0.000 1.946 55 D HA -0.198 4.412 4.640 -0.049 0.000 0.180 55 D C 0.827 177.099 176.300 -0.048 0.000 0.971 55 D CA 1.387 55.358 54.000 -0.048 0.000 1.012 55 D CB -1.594 39.178 40.800 -0.047 0.000 1.219 55 D HN 2.329 nan 8.370 nan 0.000 0.592 56 G N 1.124 109.875 108.800 -0.082 0.000 2.198 56 G HA2 -0.287 3.643 3.960 -0.049 0.000 0.260 56 G HA3 -0.287 3.643 3.960 -0.049 0.000 0.260 56 G C -0.083 174.776 174.900 -0.069 0.000 1.025 56 G CA 0.987 46.035 45.100 -0.086 0.000 0.769 56 G HN 0.693 nan 8.290 nan 0.000 0.507 57 N N -1.476 117.171 118.700 -0.089 0.000 2.380 57 N HA 0.708 5.419 4.740 -0.049 0.000 0.290 57 N C -0.868 174.611 175.510 -0.052 0.000 1.236 57 N CA -0.666 52.391 53.050 0.012 0.000 0.780 57 N CB 0.767 39.296 38.487 0.071 0.000 1.438 57 N HN 0.231 nan 8.380 nan 0.000 0.491 58 W N 0.187 121.499 121.300 0.020 0.000 2.361 58 W HA 0.284 4.928 4.660 -0.027 0.000 0.309 58 W C 0.081 176.631 176.519 0.051 0.000 1.122 58 W CA -0.200 57.156 57.345 0.019 0.000 1.208 58 W CB 0.412 29.865 29.460 -0.011 0.000 1.246 58 W HN 0.460 nan 8.180 nan 0.000 0.490 59 H N 2.034 121.183 119.070 0.131 0.000 2.459 59 H HA 0.546 5.087 4.556 -0.025 0.000 0.332 59 H C -0.762 174.615 175.328 0.081 0.000 1.094 59 H CA -0.661 55.433 56.048 0.076 0.000 1.224 59 H CB 1.096 30.870 29.762 0.020 0.000 1.449 59 H HN 0.188 nan 8.280 nan 0.000 0.484 60 V N 5.152 124.815 119.914 -0.418 0.000 2.555 60 V HA 0.024 4.115 4.120 -0.049 0.000 0.286 60 V C 0.087 175.974 176.094 -0.345 0.000 1.044 60 V CA -0.153 61.966 62.300 -0.303 0.000 1.026 60 V CB 0.582 32.267 31.823 -0.231 0.000 0.981 60 V HN 0.896 nan 8.190 nan 0.000 0.480 61 N N 4.378 123.011 118.700 -0.112 0.000 2.719 61 N HA 0.168 4.878 4.740 -0.049 0.000 0.243 61 N C 1.032 176.457 175.510 -0.140 0.000 1.104 61 N CA -0.303 52.735 53.050 -0.020 0.000 0.981 61 N CB 0.665 39.142 38.487 -0.017 0.000 1.290 61 N HN 0.649 nan 8.380 nan 0.000 0.513 62 Q N 0.996 120.755 119.800 -0.067 0.000 2.112 62 Q HA -0.205 4.105 4.340 -0.049 0.000 0.206 62 Q C 1.722 177.647 176.000 -0.125 0.000 0.987 62 Q CA 1.422 57.157 55.803 -0.112 0.000 0.858 62 Q CB -0.154 28.540 28.738 -0.073 0.000 0.905 62 Q HN 0.820 nan 8.270 nan 0.000 0.420 63 W N 1.119 122.337 121.300 -0.138 0.000 2.350 63 W HA -0.171 4.448 4.660 -0.069 0.000 0.289 63 W C 1.189 177.623 176.519 -0.142 0.000 1.215 63 W CA 0.668 57.926 57.345 -0.144 0.000 1.236 63 W CB -0.837 28.577 29.460 -0.077 0.000 1.130 63 W HN 0.110 nan 8.180 nan 0.000 0.541 64 L N 1.330 122.026 121.223 -0.877 0.000 2.072 64 L HA -0.143 4.167 4.340 -0.049 0.000 0.205 64 L C 2.857 179.466 176.870 -0.436 0.000 1.079 64 L CA 1.537 55.888 54.840 -0.815 0.000 0.752 64 L CB -0.801 40.750 42.059 -0.846 0.000 0.906 64 L HN -0.144 nan 8.230 nan 0.000 0.436 65 K N 0.478 120.666 120.400 -0.353 0.000 2.103 65 K HA -0.198 4.092 4.320 -0.049 0.000 0.207 65 K C 2.087 178.493 176.600 -0.323 0.000 1.048 65 K CA 1.332 57.447 56.287 -0.287 0.000 0.930 65 K CB -0.104 32.249 32.500 -0.243 0.000 0.716 65 K HN 0.328 nan 8.250 nan 0.000 0.444 66 K N 0.561 120.723 120.400 -0.396 0.000 2.057 66 K HA -0.066 4.224 4.320 -0.049 0.000 0.206 66 K C 2.263 178.768 176.600 -0.159 0.000 1.050 66 K CA 1.049 57.041 56.287 -0.491 0.000 0.935 66 K CB -0.142 31.945 32.500 -0.688 0.000 0.715 66 K HN 0.102 nan 8.250 nan 0.000 0.439 67 A N 1.198 123.934 122.820 -0.140 0.000 1.883 67 A HA -0.164 4.126 4.320 -0.049 0.000 0.217 67 A C 2.398 179.888 177.584 -0.157 0.000 1.186 67 A CA 1.700 53.686 52.037 -0.085 0.000 0.624 67 A CB -0.869 18.063 19.000 -0.113 0.000 0.822 67 A HN 0.070 nan 8.150 nan 0.000 0.444 68 V N 0.001 119.765 119.914 -0.250 0.000 2.287 68 V HA -0.280 3.810 4.120 -0.049 0.000 0.248 68 V C 2.567 178.251 176.094 -0.683 0.000 1.053 68 V CA 2.074 64.154 62.300 -0.367 0.000 1.027 68 V CB -0.804 30.828 31.823 -0.318 0.000 0.646 68 V HN 0.571 nan 8.190 nan 0.000 0.447 69 L N -0.919 119.997 121.223 -0.512 0.000 2.131 69 L HA -0.174 4.136 4.340 -0.049 0.000 0.210 69 L C 2.330 179.061 176.870 -0.231 0.000 1.092 69 L CA 1.319 55.881 54.840 -0.464 0.000 0.759 69 L CB -0.411 41.655 42.059 0.013 0.000 0.903 69 L HN 0.312 nan 8.230 nan 0.000 0.435 70 L N -0.809 120.367 121.223 -0.078 0.000 2.156 70 L HA -0.146 4.165 4.340 -0.049 0.000 0.208 70 L C 2.816 179.680 176.870 -0.010 0.000 1.095 70 L CA 1.220 56.071 54.840 0.019 0.000 0.770 70 L CB -0.422 41.684 42.059 0.078 0.000 0.914 70 L HN 0.379 nan 8.230 nan 0.000 0.439 71 S N -0.227 115.419 115.700 -0.091 0.000 2.423 71 S HA -0.155 4.286 4.470 -0.049 0.000 0.231 71 S C 1.875 176.563 174.600 0.146 0.000 1.014 71 S CA 0.714 58.913 58.200 -0.003 0.000 0.965 71 S CB -0.522 62.660 63.200 -0.030 0.000 0.785 71 S HN 0.253 nan 8.310 nan 0.000 0.495 72 F N 2.184 122.147 119.950 0.023 0.000 2.216 72 F HA 0.180 4.678 4.527 -0.047 0.000 0.300 72 F C 2.638 178.437 175.800 -0.002 0.000 1.085 72 F CA 0.427 58.430 58.000 0.005 0.000 1.326 72 F CB -0.825 38.182 39.000 0.012 0.000 1.027 72 F HN 0.242 nan 8.300 nan 0.000 0.497 73 R N -0.345 120.264 120.500 0.182 0.000 2.100 73 R HA 0.054 4.364 4.340 -0.049 0.000 0.220 73 R C 2.195 178.533 176.300 0.064 0.000 1.091 73 R CA 0.540 56.698 56.100 0.098 0.000 0.986 73 R CB -0.397 29.942 30.300 0.065 0.000 0.888 73 R HN 0.262 nan 8.270 nan 0.000 0.444 74 L N 0.655 121.917 121.223 0.064 0.000 2.156 74 L HA -0.057 4.253 4.340 -0.049 0.000 0.208 74 L C 0.217 177.110 176.870 0.039 0.000 1.095 74 L CA 0.715 55.583 54.840 0.046 0.000 0.770 74 L CB -0.156 41.930 42.059 0.045 0.000 0.914 74 L HN 0.163 nan 8.230 nan 0.000 0.439 75 N N 0.527 119.258 118.700 0.053 0.000 2.400 75 N HA 0.322 5.032 4.740 -0.049 0.000 0.288 75 N C -2.476 173.029 175.510 -0.009 0.000 1.024 75 N CA -1.269 51.797 53.050 0.026 0.000 0.894 75 N CB 1.490 40.003 38.487 0.043 0.000 1.173 75 N HN -0.093 nan 8.380 nan 0.000 0.487 76 P HA 0.226 nan 4.420 nan 0.000 0.281 76 P C -0.035 177.154 177.300 -0.185 0.000 1.249 76 P CA -0.516 62.531 63.100 -0.088 0.000 0.810 76 P CB 0.871 32.532 31.700 -0.066 0.000 1.008 77 M N 2.013 121.433 119.600 -0.300 0.000 2.251 77 M HA 0.048 4.498 4.480 -0.049 0.000 0.343 77 M C 0.943 176.866 176.300 -0.628 0.000 1.245 77 M CA 1.283 56.214 55.300 -0.615 0.000 1.061 77 M CB -0.935 31.125 32.600 -0.901 0.000 1.723 77 M HN 0.533 nan 8.290 nan 0.000 0.449 78 E N 1.041 120.886 120.200 -0.592 0.000 2.430 78 E HA 0.594 4.914 4.350 -0.049 0.000 0.279 78 E C -1.574 175.038 176.600 0.020 0.000 1.003 78 E CA -1.114 55.141 56.400 -0.241 0.000 0.801 78 E CB 1.260 30.916 29.700 -0.073 0.000 1.313 78 E HN 0.276 nan 8.360 nan 0.000 0.459 79 V N 1.917 122.002 119.914 0.285 0.000 2.508 79 V HA 0.225 4.315 4.120 -0.049 0.000 0.281 79 V C -0.012 176.213 176.094 0.219 0.000 1.041 79 V CA 0.032 62.544 62.300 0.354 0.000 1.016 79 V CB 0.168 32.155 31.823 0.273 0.000 0.984 79 V HN 0.496 nan 8.190 nan 0.000 0.478 80 I N 5.791 126.514 120.570 0.256 0.000 2.382 80 I HA 0.373 4.513 4.170 -0.049 0.000 0.285 80 I C 0.381 176.663 176.117 0.275 0.000 1.007 80 I CA -0.564 60.889 61.300 0.255 0.000 1.142 80 I CB 1.257 39.436 38.000 0.298 0.000 1.289 80 I HN 0.565 nan 8.210 nan 0.000 0.453 81 K N 3.577 124.091 120.400 0.189 0.000 2.149 81 K HA 0.505 4.796 4.320 -0.049 0.000 0.245 81 K C 0.995 177.699 176.600 0.173 0.000 1.024 81 K CA 0.287 56.643 56.287 0.115 0.000 0.899 81 K CB 0.429 32.981 32.500 0.086 0.000 1.038 81 K HN 0.911 nan 8.250 nan 0.000 0.496 82 G N -0.290 108.538 108.800 0.047 0.000 2.154 82 G HA2 -0.155 3.776 3.960 -0.049 0.000 0.186 82 G HA3 -0.155 3.776 3.960 -0.049 0.000 0.186 82 G C 0.340 175.215 174.900 -0.042 0.000 1.000 82 G CA -0.354 44.815 45.100 0.115 0.000 0.664 82 G HN 0.843 nan 8.290 nan 0.000 0.513 83 G N -0.105 108.361 108.800 -0.555 0.000 2.588 83 G HA2 0.644 4.575 3.960 -0.049 0.000 0.281 83 G HA3 0.644 4.575 3.960 -0.049 0.000 0.281 83 G C -2.100 172.631 174.900 -0.282 0.000 1.236 83 G CA -0.948 43.670 45.100 -0.804 0.000 0.969 83 G HN 0.171 nan 8.290 nan 0.000 0.504 84 P HA 0.240 nan 4.420 nan 0.000 0.268 84 P C 0.643 177.885 177.300 -0.098 0.000 1.205 84 P CA 1.144 64.195 63.100 -0.082 0.000 0.771 84 P CB 0.830 32.505 31.700 -0.042 0.000 0.858 85 G N 3.182 111.947 108.800 -0.058 0.000 2.371 85 G HA2 -0.304 3.627 3.960 -0.049 0.000 0.299 85 G HA3 -0.304 3.627 3.960 -0.049 0.000 0.299 85 G C 0.526 175.386 174.900 -0.067 0.000 1.014 85 G CA 0.587 45.655 45.100 -0.053 0.000 1.097 85 G HN 0.853 nan 8.290 nan 0.000 0.512 86 Q N -2.127 117.634 119.800 -0.066 0.000 2.461 86 Q HA -0.306 4.004 4.340 -0.049 0.000 0.264 86 Q C 0.459 176.397 176.000 -0.104 0.000 1.085 86 Q CA 1.957 57.720 55.803 -0.067 0.000 1.006 86 Q CB -2.365 26.350 28.738 -0.038 0.000 1.437 86 Q HN 2.085 nan 8.270 nan 0.000 0.514 87 S N -0.907 114.693 115.700 -0.167 0.000 2.686 87 S HA 0.801 5.242 4.470 -0.049 0.000 0.270 87 S C 0.046 174.443 174.600 -0.337 0.000 1.194 87 S CA 0.024 58.090 58.200 -0.223 0.000 0.990 87 S CB 2.188 65.236 63.200 -0.253 0.000 1.029 87 S HN 0.399 nan 8.310 nan 0.000 0.560 88 S N -0.655 114.831 115.700 -0.357 0.000 2.661 88 S HA 0.606 5.047 4.470 -0.049 0.000 0.285 88 S C -1.175 173.195 174.600 -0.383 0.000 1.138 88 S CA -0.760 57.252 58.200 -0.314 0.000 0.855 88 S CB 0.707 63.871 63.200 -0.060 0.000 1.136 88 S HN 0.744 nan 8.310 nan 0.000 0.484 89 W N 0.818 122.184 121.300 0.110 0.000 2.630 89 W HA 0.530 5.161 4.660 -0.048 0.000 0.365 89 W C -0.709 175.967 176.519 0.261 0.000 1.270 89 W CA -0.763 56.666 57.345 0.141 0.000 1.291 89 W CB 0.860 30.379 29.460 0.097 0.000 1.440 89 W HN 0.588 nan 8.180 nan 0.000 0.652 90 W N 3.352 124.807 121.300 0.258 0.000 2.740 90 W HA 0.284 4.915 4.660 -0.048 0.000 0.316 90 W C -1.792 174.779 176.519 0.088 0.000 1.020 90 W CA -0.317 57.104 57.345 0.126 0.000 1.278 90 W CB 1.182 30.689 29.460 0.078 0.000 1.224 90 W HN 0.335 nan 8.180 nan 0.000 0.393 91 D N 2.836 123.132 120.400 -0.174 0.000 2.692 91 D HA 0.233 4.843 4.640 -0.049 0.000 0.290 91 D C -0.130 176.022 176.300 -0.247 0.000 1.281 91 D CA -0.331 53.543 54.000 -0.211 0.000 0.804 91 D CB 1.579 42.338 40.800 -0.068 0.000 1.331 91 D HN 0.358 nan 8.370 nan 0.000 0.432 92 K N -0.296 119.984 120.400 -0.200 0.000 2.469 92 K HA 0.443 4.734 4.320 -0.049 0.000 0.204 92 K C -0.720 175.843 176.600 -0.061 0.000 1.047 92 K CA -0.320 55.875 56.287 -0.152 0.000 1.072 92 K CB 0.878 33.276 32.500 -0.169 0.000 0.863 92 K HN 0.017 nan 8.250 nan 0.000 0.530 93 V N 3.719 123.605 119.914 -0.047 0.000 2.409 93 V HA 0.373 4.463 4.120 -0.049 0.000 0.291 93 V C -2.200 173.888 176.094 -0.010 0.000 1.020 93 V CA -1.793 60.510 62.300 0.006 0.000 0.848 93 V CB 1.320 33.158 31.823 0.025 0.000 0.990 93 V HN 0.246 nan 8.190 nan 0.000 0.430 94 P HA 0.217 nan 4.420 nan 0.000 0.276 94 P C -0.073 177.191 177.300 -0.060 0.000 1.244 94 P CA -0.222 62.858 63.100 -0.033 0.000 0.801 94 P CB 1.102 32.763 31.700 -0.064 0.000 1.006 95 S N 0.718 116.368 115.700 -0.083 0.000 2.552 95 S HA -0.045 4.395 4.470 -0.049 0.000 0.289 95 S C 1.495 175.919 174.600 -0.293 0.000 1.304 95 S CA -0.255 57.835 58.200 -0.183 0.000 1.063 95 S CB -0.119 63.023 63.200 -0.096 0.000 0.848 95 S HN 0.545 nan 8.310 nan 0.000 0.499 96 K N 3.138 123.217 120.400 -0.534 0.000 2.127 96 K HA -0.170 4.121 4.320 -0.049 0.000 0.208 96 K C 0.599 176.618 176.600 -0.968 0.000 1.047 96 K CA 1.867 57.744 56.287 -0.683 0.000 0.927 96 K CB -0.256 31.642 32.500 -1.004 0.000 0.716 96 K HN 0.761 nan 8.250 nan 0.000 0.450 97 F N 1.044 120.591 119.950 -0.672 0.000 2.732 97 F HA 0.147 4.644 4.527 -0.049 0.000 0.303 97 F C 0.193 175.794 175.800 -0.331 0.000 1.110 97 F CA -0.858 56.621 58.000 -0.869 0.000 1.355 97 F CB -0.549 38.296 39.000 -0.259 0.000 1.081 97 F HN -0.065 nan 8.300 nan 0.000 0.565 98 D N 0.638 120.992 120.400 -0.077 0.000 2.502 98 D HA 0.281 4.891 4.640 -0.049 0.000 0.249 98 D C 1.436 177.856 176.300 0.201 0.000 1.188 98 D CA 1.424 55.465 54.000 0.068 0.000 0.890 98 D CB 0.309 41.114 40.800 0.009 0.000 1.140 98 D HN 0.464 nan 8.370 nan 0.000 0.505 99 G N 2.889 111.823 108.800 0.223 0.000 2.168 99 G HA2 -0.302 3.628 3.960 -0.049 0.000 0.263 99 G HA3 -0.302 3.628 3.960 -0.049 0.000 0.263 99 G C 0.039 175.138 174.900 0.330 0.000 0.977 99 G CA 0.066 45.309 45.100 0.238 0.000 0.659 99 G HN 0.451 nan 8.290 nan 0.000 0.533 100 W N 1.725 123.058 121.300 0.055 0.000 2.216 100 W HA 0.542 5.171 4.660 -0.052 0.000 0.326 100 W C 1.275 177.839 176.519 0.075 0.000 1.319 100 W CA 0.442 57.764 57.345 -0.038 0.000 1.213 100 W CB 0.581 29.870 29.460 -0.284 0.000 1.171 100 W HN 0.447 nan 8.180 nan 0.000 0.557 101 T N -0.854 113.801 114.554 0.169 0.000 2.844 101 T HA 0.655 4.975 4.350 -0.049 0.000 0.274 101 T C 1.146 175.974 174.700 0.213 0.000 0.991 101 T CA -0.178 62.029 62.100 0.179 0.000 0.983 101 T CB 1.125 70.033 68.868 0.067 0.000 1.310 101 T HN 0.387 nan 8.240 nan 0.000 0.596 102 A N 0.989 123.909 122.820 0.167 0.000 1.948 102 A HA -0.143 4.147 4.320 -0.049 0.000 0.220 102 A C 2.202 179.811 177.584 0.042 0.000 1.177 102 A CA 1.838 53.958 52.037 0.138 0.000 0.636 102 A CB -1.382 17.654 19.000 0.061 0.000 0.815 102 A HN 0.803 nan 8.150 nan 0.000 0.449 103 N N 0.067 118.747 118.700 -0.033 0.000 2.061 103 N HA -0.171 4.539 4.740 -0.049 0.000 0.193 103 N C 1.581 176.959 175.510 -0.221 0.000 1.030 103 N CA 1.877 54.864 53.050 -0.105 0.000 0.856 103 N CB -0.434 37.986 38.487 -0.112 0.000 1.023 103 N HN 0.589 nan 8.380 nan 0.000 0.424 104 E N -0.080 119.885 120.200 -0.392 0.000 2.072 104 E HA 0.003 4.324 4.350 -0.049 0.000 0.190 104 E C 1.830 177.985 176.600 -0.742 0.000 0.982 104 E CA 0.627 56.514 56.400 -0.854 0.000 0.803 104 E CB -0.405 28.261 29.700 -1.723 0.000 0.755 104 E HN 0.325 nan 8.360 nan 0.000 0.453 105 F N 1.167 120.959 119.950 -0.264 0.000 2.186 105 F HA -0.094 4.403 4.527 -0.049 0.000 0.299 105 F C 2.334 177.999 175.800 -0.225 0.000 1.090 105 F CA 1.357 59.242 58.000 -0.191 0.000 1.307 105 F CB -0.345 38.583 39.000 -0.120 0.000 1.019 105 F HN 0.091 nan 8.300 nan 0.000 0.489 106 E N 0.860 121.064 120.200 0.008 0.000 2.038 106 E HA -0.297 4.023 4.350 -0.049 0.000 0.195 106 E C 2.307 178.872 176.600 -0.057 0.000 1.000 106 E CA 1.627 58.010 56.400 -0.029 0.000 0.803 106 E CB -0.166 29.515 29.700 -0.032 0.000 0.750 106 E HN 0.350 nan 8.360 nan 0.000 0.448 107 K N -0.164 120.173 120.400 -0.104 0.000 2.057 107 K HA -0.129 4.162 4.320 -0.049 0.000 0.207 107 K C 1.994 178.571 176.600 -0.038 0.000 1.049 107 K CA 1.233 57.469 56.287 -0.086 0.000 0.931 107 K CB -0.168 32.250 32.500 -0.138 0.000 0.714 107 K HN 0.197 nan 8.250 nan 0.000 0.440 108 A N 0.021 122.802 122.820 -0.065 0.000 1.929 108 A HA 0.102 4.393 4.320 -0.049 0.000 0.216 108 A C 1.660 179.303 177.584 0.099 0.000 1.176 108 A CA 1.375 53.462 52.037 0.083 0.000 0.628 108 A CB -0.685 18.420 19.000 0.176 0.000 0.816 108 A HN 0.577 nan 8.150 nan 0.000 0.444 109 G N -1.733 107.048 108.800 -0.031 0.000 2.136 109 G HA2 -0.245 3.686 3.960 -0.049 0.000 0.242 109 G HA3 -0.245 3.686 3.960 -0.049 0.000 0.242 109 G C 0.088 175.036 174.900 0.081 0.000 0.989 109 G CA 0.446 45.557 45.100 0.018 0.000 0.682 109 G HN 1.284 nan 8.290 nan 0.000 0.522 110 F N -0.960 119.055 119.950 0.108 0.000 2.509 110 F HA 0.907 5.405 4.527 -0.050 0.000 0.334 110 F C 0.274 176.115 175.800 0.068 0.000 1.060 110 F CA -2.295 55.745 58.000 0.067 0.000 0.997 110 F CB 1.079 40.110 39.000 0.052 0.000 1.271 110 F HN 0.132 nan 8.300 nan 0.000 0.488 111 R N 1.174 121.856 120.500 0.303 0.000 2.393 111 R HA 0.772 5.083 4.340 -0.049 0.000 0.310 111 R C -1.622 174.797 176.300 0.197 0.000 0.968 111 R CA -0.813 55.358 56.100 0.119 0.000 0.867 111 R CB 1.356 31.678 30.300 0.038 0.000 1.124 111 R HN 1.025 nan 8.270 nan 0.000 0.450 112 A N 4.900 127.745 122.820 0.042 0.000 2.483 112 A HA 0.352 4.642 4.320 -0.049 0.000 0.308 112 A C -0.903 176.613 177.584 -0.114 0.000 1.291 112 A CA -0.631 51.416 52.037 0.016 0.000 0.774 112 A CB 1.034 20.011 19.000 -0.039 0.000 1.134 112 A HN 0.485 nan 8.150 nan 0.000 0.471 113 V N 3.963 123.840 119.914 -0.061 0.000 2.530 113 V HA 0.231 4.321 4.120 -0.049 0.000 0.282 113 V C -2.092 173.964 176.094 -0.064 0.000 1.048 113 V CA -1.332 60.920 62.300 -0.079 0.000 0.997 113 V CB 1.053 32.830 31.823 -0.077 0.000 0.987 113 V HN 0.694 nan 8.190 nan 0.000 0.477 114 P HA 0.117 nan 4.420 nan 0.000 0.267 114 P C -0.517 176.779 177.300 -0.007 0.000 1.205 114 P CA -0.031 63.057 63.100 -0.020 0.000 0.765 114 P CB 0.228 31.918 31.700 -0.018 0.000 0.828 115 N N 1.535 120.257 118.700 0.037 0.000 2.806 115 N HA 0.137 4.847 4.740 -0.049 0.000 0.315 115 N C -0.247 175.332 175.510 0.115 0.000 1.738 115 N CA -0.725 52.378 53.050 0.088 0.000 0.993 115 N CB -1.107 37.463 38.487 0.138 0.000 1.324 115 N HN 0.319 nan 8.380 nan 0.000 0.493 116 C N -0.200 119.153 119.300 0.088 0.000 2.703 116 C HA 0.513 4.944 4.460 -0.049 0.000 0.411 116 C C 0.392 175.504 174.990 0.205 0.000 1.290 116 C CA -1.032 58.064 59.018 0.130 0.000 2.054 116 C CB -0.248 27.554 27.740 0.103 0.000 2.732 116 C HN 0.477 nan 8.230 nan 0.000 0.650 117 I N 2.862 123.548 120.570 0.193 0.000 2.447 117 I HA 0.484 4.625 4.170 -0.049 0.000 0.287 117 I C -0.454 175.649 176.117 -0.022 0.000 1.023 117 I CA -0.265 61.131 61.300 0.159 0.000 1.083 117 I CB 1.525 39.675 38.000 0.251 0.000 1.245 117 I HN 0.668 nan 8.210 nan 0.000 0.434 118 V N 6.841 126.624 119.914 -0.217 0.000 2.577 118 V HA 0.459 4.549 4.120 -0.049 0.000 0.303 118 V C 0.184 175.971 176.094 -0.513 0.000 1.042 118 V CA -0.859 61.149 62.300 -0.486 0.000 0.872 118 V CB 2.370 33.818 31.823 -0.626 0.000 0.998 118 V HN 0.648 nan 8.190 nan 0.000 0.423 119 R N 1.351 121.594 120.500 -0.427 0.000 2.441 119 R HA 0.357 4.668 4.340 -0.049 0.000 0.284 119 R C 0.041 176.190 176.300 -0.251 0.000 1.070 119 R CA -0.716 55.223 56.100 -0.268 0.000 1.047 119 R CB 0.614 30.810 30.300 -0.173 0.000 1.016 119 R HN 0.836 nan 8.270 nan 0.000 0.477 120 H N 1.247 120.166 119.070 -0.252 0.000 3.064 120 H HA -0.091 4.436 4.556 -0.048 0.000 0.329 120 H C 0.457 175.707 175.328 -0.129 0.000 1.020 120 H CA 1.764 57.696 56.048 -0.193 0.000 1.402 120 H CB 0.466 30.156 29.762 -0.120 0.000 1.379 120 H HN 0.757 nan 8.280 nan 0.000 0.594 121 S N 0.850 116.162 115.700 -0.647 0.000 2.417 121 S HA -0.184 4.257 4.470 -0.049 0.000 0.260 121 S C 0.272 174.720 174.600 -0.254 0.000 1.333 121 S CA 0.143 58.078 58.200 -0.442 0.000 1.219 121 S CB -2.130 60.896 63.200 -0.290 0.000 1.510 121 S HN 1.199 nan 8.310 nan 0.000 0.656 122 A N 1.401 124.067 122.820 -0.257 0.000 2.328 122 A HA 0.654 4.945 4.320 -0.049 0.000 0.284 122 A C -0.437 177.039 177.584 -0.181 0.000 1.160 122 A CA -0.153 51.754 52.037 -0.217 0.000 0.818 122 A CB 0.203 19.025 19.000 -0.296 0.000 1.087 122 A HN 1.262 nan 8.150 nan 0.000 0.504 123 Y N 4.399 124.530 120.300 -0.282 0.000 2.327 123 Y HA 0.524 5.049 4.550 -0.042 0.000 0.336 123 Y C -0.645 175.023 175.900 -0.386 0.000 1.035 123 Y CA -1.387 56.515 58.100 -0.331 0.000 1.165 123 Y CB 0.648 38.806 38.460 -0.504 0.000 1.181 123 Y HN 0.463 nan 8.280 nan 0.000 0.494 124 I N 6.787 126.809 120.570 -0.912 0.000 2.382 124 I HA 0.441 4.582 4.170 -0.049 0.000 0.286 124 I C 0.289 175.760 176.117 -1.076 0.000 1.002 124 I CA -0.915 59.764 61.300 -1.033 0.000 1.135 124 I CB 0.592 37.835 38.000 -1.261 0.000 1.288 124 I HN 0.794 nan 8.210 nan 0.000 0.448 125 A N 8.849 131.035 122.820 -1.058 0.000 2.313 125 A HA 0.658 4.949 4.320 -0.049 0.000 0.261 125 A C -2.342 175.204 177.584 -0.063 0.000 1.090 125 A CA -1.119 50.585 52.037 -0.555 0.000 0.807 125 A CB -0.365 18.486 19.000 -0.250 0.000 1.055 125 A HN 0.462 nan 8.150 nan 0.000 0.492 126 P HA 0.094 nan 4.420 nan 0.000 0.266 126 P C -0.048 177.307 177.300 0.092 0.000 1.195 126 P CA 0.486 63.662 63.100 0.127 0.000 0.768 126 P CB 0.244 32.012 31.700 0.113 0.000 0.838 127 N N -1.702 117.062 118.700 0.106 0.000 2.965 127 N HA -0.174 4.536 4.740 -0.049 0.000 0.232 127 N C 0.080 175.621 175.510 0.051 0.000 0.913 127 N CA 1.336 54.428 53.050 0.069 0.000 0.981 127 N CB -1.924 36.592 38.487 0.049 0.000 1.077 127 N HN 0.583 nan 8.380 nan 0.000 0.589 128 A N 0.597 123.450 122.820 0.055 0.000 2.425 128 A HA 0.546 4.837 4.320 -0.049 0.000 0.242 128 A C 0.533 178.143 177.584 0.045 0.000 1.077 128 A CA 0.278 52.317 52.037 0.004 0.000 0.781 128 A CB 0.298 19.245 19.000 -0.088 0.000 1.020 128 A HN 0.266 nan 8.150 nan 0.000 0.494 129 I N 1.805 122.372 120.570 -0.006 0.000 2.439 129 I HA 0.235 4.375 4.170 -0.049 0.000 0.285 129 I C -0.846 175.256 176.117 -0.025 0.000 1.021 129 I CA -0.058 61.243 61.300 0.001 0.000 1.091 129 I CB 1.522 39.504 38.000 -0.030 0.000 1.242 129 I HN 0.437 nan 8.210 nan 0.000 0.439 130 L N 6.619 127.845 121.223 0.004 0.000 2.272 130 L HA 0.426 4.736 4.340 -0.049 0.000 0.284 130 L C 0.186 177.035 176.870 -0.035 0.000 1.045 130 L CA -0.493 54.336 54.840 -0.018 0.000 0.842 130 L CB 0.594 42.662 42.059 0.015 0.000 1.224 130 L HN 0.515 nan 8.230 nan 0.000 0.430 131 M N 3.320 122.875 119.600 -0.075 0.000 2.103 131 M HA 0.280 4.730 4.480 -0.049 0.000 0.291 131 M C -2.099 174.106 176.300 -0.158 0.000 1.216 131 M CA -2.574 52.648 55.300 -0.130 0.000 1.132 131 M CB -0.619 31.884 32.600 -0.162 0.000 1.396 131 M HN 0.108 nan 8.290 nan 0.000 0.479 132 P HA 0.059 nan 4.420 nan 0.000 0.261 132 P C -0.794 176.355 177.300 -0.251 0.000 1.203 132 P CA 0.396 63.318 63.100 -0.297 0.000 0.767 132 P CB 0.269 31.587 31.700 -0.637 0.000 0.785 133 S N 2.862 118.581 115.700 0.033 0.000 2.643 133 S HA 0.655 5.096 4.470 -0.049 0.000 0.266 133 S C -1.863 172.871 174.600 0.223 0.000 1.130 133 S CA -0.863 57.417 58.200 0.133 0.000 0.817 133 S CB 0.820 64.039 63.200 0.031 0.000 1.107 133 S HN 0.178 nan 8.310 nan 0.000 0.471 134 F N 1.240 121.211 119.950 0.034 0.000 2.536 134 F HA 0.738 5.237 4.527 -0.047 0.000 0.322 134 F C -1.480 174.296 175.800 -0.040 0.000 1.144 134 F CA -0.609 57.389 58.000 -0.004 0.000 0.924 134 F CB 1.781 40.783 39.000 0.003 0.000 1.181 134 F HN 0.601 nan 8.300 nan 0.000 0.438 135 V N 6.166 125.670 119.914 -0.684 0.000 2.409 135 V HA 0.384 4.474 4.120 -0.049 0.000 0.291 135 V C -0.263 175.266 176.094 -0.942 0.000 1.020 135 V CA -0.774 61.148 62.300 -0.629 0.000 0.848 135 V CB 1.312 32.897 31.823 -0.397 0.000 0.990 135 V HN 0.775 nan 8.190 nan 0.000 0.430 136 N N 2.764 121.015 118.700 -0.748 0.000 2.447 136 N HA 0.507 5.217 4.740 -0.049 0.000 0.271 136 N C -0.233 175.102 175.510 -0.291 0.000 1.226 136 N CA -0.652 52.059 53.050 -0.564 0.000 0.980 136 N CB 1.020 39.380 38.487 -0.211 0.000 1.206 136 N HN 0.560 nan 8.380 nan 0.000 0.558 137 L N 0.911 122.039 121.223 -0.157 0.000 2.653 137 L HA -0.033 4.278 4.340 -0.049 0.000 0.288 137 L C 1.671 178.477 176.870 -0.106 0.000 1.243 137 L CA 1.117 55.897 54.840 -0.099 0.000 0.906 137 L CB -0.348 41.721 42.059 0.017 0.000 1.154 137 L HN 0.904 nan 8.230 nan 0.000 0.498 138 G N 1.770 110.495 108.800 -0.125 0.000 2.189 138 G HA2 -0.280 3.651 3.960 -0.049 0.000 0.267 138 G HA3 -0.280 3.651 3.960 -0.049 0.000 0.267 138 G C 0.473 175.335 174.900 -0.064 0.000 0.975 138 G CA 0.147 45.184 45.100 -0.104 0.000 0.644 138 G HN 1.057 nan 8.290 nan 0.000 0.537 139 A N -0.693 122.075 122.820 -0.086 0.000 2.386 139 A HA 0.630 4.920 4.320 -0.049 0.000 0.246 139 A C -0.294 177.313 177.584 0.040 0.000 1.089 139 A CA 0.399 52.405 52.037 -0.051 0.000 0.790 139 A CB 0.577 19.502 19.000 -0.125 0.000 1.042 139 A HN 1.423 nan 8.150 nan 0.000 0.497 140 Y N 0.975 121.250 120.300 -0.043 0.000 2.333 140 Y HA 0.477 5.001 4.550 -0.043 0.000 0.324 140 Y C -1.032 174.873 175.900 0.008 0.000 1.033 140 Y CA -0.551 57.584 58.100 0.058 0.000 1.224 140 Y CB 1.620 40.140 38.460 0.101 0.000 1.120 140 Y HN 0.396 nan 8.280 nan 0.000 0.457 141 V N 5.985 125.831 119.914 -0.114 0.000 2.311 141 V HA 0.211 4.302 4.120 -0.049 0.000 0.275 141 V C -0.119 175.850 176.094 -0.210 0.000 1.022 141 V CA -0.607 61.609 62.300 -0.138 0.000 0.830 141 V CB 0.948 32.619 31.823 -0.252 0.000 1.012 141 V HN 0.707 nan 8.190 nan 0.000 0.452 142 D N 3.065 123.501 120.400 0.060 0.000 2.411 142 D HA 0.191 4.802 4.640 -0.049 0.000 0.251 142 D C 0.330 176.658 176.300 0.047 0.000 1.201 142 D CA -0.543 53.547 54.000 0.149 0.000 0.996 142 D CB 1.001 42.022 40.800 0.368 0.000 1.101 142 D HN 0.463 nan 8.370 nan 0.000 0.504 143 K N -0.334 120.123 120.400 0.096 0.000 2.530 143 K HA 0.159 4.449 4.320 -0.049 0.000 0.280 143 K C 0.825 177.452 176.600 0.045 0.000 1.004 143 K CA 1.129 57.454 56.287 0.064 0.000 1.071 143 K CB -0.121 32.440 32.500 0.101 0.000 0.876 143 K HN 0.574 nan 8.250 nan 0.000 0.487 144 G N 1.908 110.722 108.800 0.024 0.000 2.162 144 G HA2 -0.312 3.619 3.960 -0.049 0.000 0.260 144 G HA3 -0.312 3.619 3.960 -0.049 0.000 0.260 144 G C 0.144 175.042 174.900 -0.004 0.000 0.976 144 G CA 0.159 45.269 45.100 0.017 0.000 0.655 144 G HN 0.926 nan 8.290 nan 0.000 0.533 145 A N -0.079 122.731 122.820 -0.016 0.000 2.462 145 A HA 0.705 4.995 4.320 -0.049 0.000 0.243 145 A C 0.554 178.101 177.584 -0.062 0.000 1.076 145 A CA 0.519 52.539 52.037 -0.028 0.000 0.773 145 A CB 0.196 19.174 19.000 -0.036 0.000 1.010 145 A HN 0.644 nan 8.150 nan 0.000 0.493 146 M N 3.354 122.902 119.600 -0.087 0.000 2.114 146 M HA 0.339 4.789 4.480 -0.049 0.000 0.332 146 M C -0.976 175.287 176.300 -0.062 0.000 1.014 146 M CA -0.120 55.095 55.300 -0.143 0.000 0.956 146 M CB 1.317 33.681 32.600 -0.392 0.000 1.551 146 M HN 0.382 nan 8.290 nan 0.000 0.427 147 I N 3.340 123.876 120.570 -0.056 0.000 2.347 147 I HA 0.271 4.412 4.170 -0.049 0.000 0.283 147 I C -0.174 175.921 176.117 -0.036 0.000 1.058 147 I CA -0.450 60.829 61.300 -0.035 0.000 1.202 147 I CB 0.099 38.063 38.000 -0.059 0.000 1.386 147 I HN 0.569 nan 8.210 nan 0.000 0.475 148 D N 3.597 123.997 120.400 -0.000 0.000 2.398 148 D HA 0.151 4.761 4.640 -0.049 0.000 0.247 148 D C 0.499 176.744 176.300 -0.092 0.000 1.227 148 D CA 0.106 54.094 54.000 -0.020 0.000 0.980 148 D CB 0.732 41.571 40.800 0.065 0.000 1.106 148 D HN 0.312 nan 8.370 nan 0.000 0.493 149 T N 0.566 115.008 114.554 -0.186 0.000 2.902 149 T HA -0.017 4.303 4.350 -0.049 0.000 0.301 149 T C 0.236 174.747 174.700 -0.314 0.000 1.012 149 T CA 0.330 62.154 62.100 -0.459 0.000 1.151 149 T CB -0.326 68.163 68.868 -0.632 0.000 0.946 149 T HN 0.495 nan 8.240 nan 0.000 0.542 150 W N -0.285 121.034 121.300 0.033 0.000 4.551 150 W HA -0.215 4.415 4.660 -0.050 0.000 0.343 150 W C 0.721 177.258 176.519 0.030 0.000 1.269 150 W CA -0.308 57.054 57.345 0.030 0.000 0.799 150 W CB -2.319 27.153 29.460 0.020 0.000 2.352 150 W HN 0.875 nan 8.180 nan 0.000 1.462 151 A N 0.391 123.301 122.820 0.151 0.000 2.296 151 A HA 0.833 5.124 4.320 -0.049 0.000 0.264 151 A C 0.557 178.223 177.584 0.138 0.000 1.097 151 A CA 0.619 52.721 52.037 0.110 0.000 0.811 151 A CB 0.511 19.537 19.000 0.044 0.000 1.072 151 A HN 0.144 nan 8.150 nan 0.000 0.495 152 T N 0.151 114.770 114.554 0.108 0.000 2.971 152 T HA 0.495 4.816 4.350 -0.049 0.000 0.304 152 T C -1.130 173.606 174.700 0.061 0.000 1.038 152 T CA -0.357 61.826 62.100 0.138 0.000 1.007 152 T CB 1.423 70.395 68.868 0.173 0.000 1.055 152 T HN 0.495 nan 8.240 nan 0.000 0.451 153 V N 2.840 122.760 119.914 0.009 0.000 2.304 153 V HA 0.626 4.716 4.120 -0.049 0.000 0.278 153 V C 0.989 177.041 176.094 -0.070 0.000 1.018 153 V CA -0.682 61.587 62.300 -0.052 0.000 0.814 153 V CB 1.139 32.900 31.823 -0.104 0.000 1.021 153 V HN 1.082 nan 8.190 nan 0.000 0.440 154 G N 3.316 112.107 108.800 -0.015 0.000 2.634 154 G HA2 0.354 4.285 3.960 -0.049 0.000 0.255 154 G HA3 0.354 4.285 3.960 -0.049 0.000 0.255 154 G C 0.446 175.324 174.900 -0.036 0.000 1.205 154 G CA -0.037 45.069 45.100 0.009 0.000 0.884 154 G HN 0.900 nan 8.290 nan 0.000 0.549 155 S N -1.772 113.923 115.700 -0.008 0.000 2.546 155 S HA 0.090 4.530 4.470 -0.049 0.000 0.290 155 S C 1.015 175.590 174.600 -0.042 0.000 1.290 155 S CA 0.167 58.352 58.200 -0.025 0.000 1.069 155 S CB -0.124 63.089 63.200 0.022 0.000 0.846 155 S HN 1.483 nan 8.310 nan 0.000 0.495 156 C N 0.742 120.007 119.300 -0.060 0.000 4.473 156 C HA -0.141 4.290 4.460 -0.049 0.000 0.272 156 C C 1.281 176.231 174.990 -0.066 0.000 1.434 156 C CA 0.230 59.209 59.018 -0.064 0.000 1.761 156 C CB -2.869 24.827 27.740 -0.073 0.000 1.564 156 C HN 1.382 nan 8.230 nan 0.000 0.725 157 A N 0.655 123.435 122.820 -0.068 0.000 2.462 157 A HA 0.465 4.755 4.320 -0.049 0.000 0.243 157 A C 0.338 177.877 177.584 -0.075 0.000 1.076 157 A CA 0.628 52.612 52.037 -0.087 0.000 0.773 157 A CB 0.261 19.215 19.000 -0.077 0.000 1.010 157 A HN 0.522 nan 8.150 nan 0.000 0.493 158 Q N 1.859 121.570 119.800 -0.149 0.000 2.348 158 Q HA 0.408 4.719 4.340 -0.049 0.000 0.265 158 Q C -0.996 174.926 176.000 -0.130 0.000 0.998 158 Q CA -0.306 55.411 55.803 -0.143 0.000 0.831 158 Q CB 1.593 30.103 28.738 -0.380 0.000 1.251 158 Q HN 0.570 nan 8.270 nan 0.000 0.456 159 I N 2.044 122.621 120.570 0.011 0.000 2.355 159 I HA 0.331 4.472 4.170 -0.049 0.000 0.288 159 I C 0.983 177.156 176.117 0.092 0.000 0.999 159 I CA -0.516 60.792 61.300 0.014 0.000 1.163 159 I CB 0.855 38.853 38.000 -0.002 0.000 1.316 159 I HN 0.491 nan 8.210 nan 0.000 0.454 160 G N 5.746 114.590 108.800 0.073 0.000 2.684 160 G HA2 0.161 4.091 3.960 -0.049 0.000 0.255 160 G HA3 0.161 4.091 3.960 -0.049 0.000 0.255 160 G C 0.067 175.040 174.900 0.122 0.000 1.219 160 G CA -0.573 44.603 45.100 0.128 0.000 0.901 160 G HN 0.566 nan 8.290 nan 0.000 0.548 161 K N 0.934 121.417 120.400 0.138 0.000 2.401 161 K HA 0.028 4.318 4.320 -0.049 0.000 0.278 161 K C 0.355 177.008 176.600 0.088 0.000 1.018 161 K CA 0.130 56.486 56.287 0.115 0.000 0.981 161 K CB 0.297 32.870 32.500 0.121 0.000 0.933 161 K HN 0.567 nan 8.250 nan 0.000 0.477 162 N N -0.908 117.834 118.700 0.071 0.000 2.778 162 N HA -0.183 4.528 4.740 -0.049 0.000 0.249 162 N C -0.493 175.064 175.510 0.078 0.000 1.069 162 N CA 0.621 53.711 53.050 0.066 0.000 0.831 162 N CB -1.491 37.042 38.487 0.077 0.000 1.142 162 N HN 0.206 nan 8.380 nan 0.000 0.573 163 V N 1.005 120.960 119.914 0.068 0.000 2.655 163 V HA -0.029 4.061 4.120 -0.049 0.000 0.300 163 V C 0.928 177.076 176.094 0.091 0.000 1.044 163 V CA 0.232 62.575 62.300 0.072 0.000 1.095 163 V CB 0.698 32.544 31.823 0.038 0.000 0.952 163 V HN 0.256 nan 8.190 nan 0.000 0.485 164 H N 5.487 124.545 119.070 -0.020 0.000 2.638 164 H HA 0.484 5.010 4.556 -0.050 0.000 0.303 164 H C -0.723 174.471 175.328 -0.223 0.000 1.034 164 H CA -1.029 54.974 56.048 -0.074 0.000 1.225 164 H CB 0.810 30.585 29.762 0.023 0.000 1.394 164 H HN 0.546 nan 8.280 nan 0.000 0.477 165 L N 4.896 126.184 121.223 0.108 0.000 2.261 165 L HA 0.241 4.552 4.340 -0.049 0.000 0.289 165 L C 0.426 177.289 176.870 -0.011 0.000 1.059 165 L CA -0.405 54.409 54.840 -0.044 0.000 0.816 165 L CB 1.160 43.204 42.059 -0.025 0.000 1.191 165 L HN 0.587 nan 8.230 nan 0.000 0.431 166 S N 1.520 117.064 115.700 -0.259 0.000 2.641 166 S HA 0.313 4.754 4.470 -0.049 0.000 0.261 166 S C 0.721 175.286 174.600 -0.058 0.000 1.257 166 S CA -0.382 57.682 58.200 -0.227 0.000 0.983 166 S CB 1.038 63.998 63.200 -0.401 0.000 0.990 166 S HN 0.776 nan 8.310 nan 0.000 0.572 167 G N -0.467 108.327 108.800 -0.010 0.000 2.224 167 G HA2 0.366 4.296 3.960 -0.049 0.000 0.239 167 G HA3 0.366 4.296 3.960 -0.049 0.000 0.239 167 G C 1.064 176.001 174.900 0.063 0.000 1.240 167 G CA 0.068 45.187 45.100 0.032 0.000 0.896 167 G HN 1.491 nan 8.290 nan 0.000 0.496 168 G N 0.392 109.262 108.800 0.117 0.000 2.168 168 G HA2 -0.194 3.736 3.960 -0.049 0.000 0.257 168 G HA3 -0.194 3.736 3.960 -0.049 0.000 0.257 168 G C 0.346 175.303 174.900 0.095 0.000 0.997 168 G CA 0.269 45.456 45.100 0.146 0.000 0.708 168 G HN 1.209 nan 8.290 nan 0.000 0.520 169 V N 0.519 120.467 119.914 0.056 0.000 2.498 169 V HA 0.656 4.746 4.120 -0.049 0.000 0.279 169 V C 1.039 177.160 176.094 0.045 0.000 1.048 169 V CA 0.458 62.776 62.300 0.030 0.000 0.967 169 V CB 1.567 33.369 31.823 -0.034 0.000 0.988 169 V HN 0.771 nan 8.190 nan 0.000 0.473 170 G N 5.546 114.376 108.800 0.050 0.000 2.470 170 G HA2 0.654 4.585 3.960 -0.049 0.000 0.320 170 G HA3 0.654 4.585 3.960 -0.049 0.000 0.320 170 G C -0.973 173.945 174.900 0.030 0.000 1.245 170 G CA -0.457 44.672 45.100 0.048 0.000 0.935 170 G HN 0.439 nan 8.290 nan 0.000 0.476 171 I N 2.579 123.161 120.570 0.019 0.000 2.354 171 I HA 0.317 4.457 4.170 -0.049 0.000 0.286 171 I C 1.059 177.177 176.117 0.002 0.000 1.007 171 I CA -0.900 60.399 61.300 -0.002 0.000 1.167 171 I CB 0.816 38.801 38.000 -0.025 0.000 1.320 171 I HN 0.512 nan 8.210 nan 0.000 0.458 172 G N 4.454 113.254 108.800 -0.000 0.000 2.441 172 G HA2 0.409 4.339 3.960 -0.049 0.000 0.243 172 G HA3 0.409 4.339 3.960 -0.049 0.000 0.243 172 G C 0.406 175.302 174.900 -0.006 0.000 1.281 172 G CA -0.310 44.791 45.100 0.003 0.000 0.854 172 G HN 0.755 nan 8.290 nan 0.000 0.560 173 G N -0.970 107.835 108.800 0.008 0.000 2.467 173 G HA2 0.460 4.391 3.960 -0.049 0.000 0.257 173 G HA3 0.460 4.391 3.960 -0.049 0.000 0.257 173 G C -0.660 174.238 174.900 -0.002 0.000 1.227 173 G CA -0.275 44.828 45.100 0.005 0.000 0.835 173 G HN 0.828 nan 8.290 nan 0.000 0.556 174 V N 3.282 123.188 119.914 -0.013 0.000 2.439 174 V HA 0.169 4.260 4.120 -0.049 0.000 0.277 174 V C 0.358 176.442 176.094 -0.017 0.000 1.008 174 V CA -0.443 61.848 62.300 -0.016 0.000 0.846 174 V CB 0.949 32.753 31.823 -0.032 0.000 1.031 174 V HN 0.691 nan 8.190 nan 0.000 0.441 175 L N 3.569 124.794 121.223 0.004 0.000 2.379 175 L HA 0.534 4.845 4.340 -0.049 0.000 0.190 175 L C 0.906 177.774 176.870 -0.004 0.000 1.111 175 L CA 1.522 56.364 54.840 0.002 0.000 0.820 175 L CB 0.345 42.436 42.059 0.054 0.000 1.046 175 L HN 0.589 nan 8.230 nan 0.000 0.485 176 E N 0.174 120.389 120.200 0.024 0.000 2.191 176 E HA 0.384 4.704 4.350 -0.049 0.000 0.274 176 E C -2.214 174.395 176.600 0.015 0.000 0.948 176 E CA -1.998 54.417 56.400 0.025 0.000 0.802 176 E CB 1.145 30.880 29.700 0.057 0.000 1.137 176 E HN 0.201 nan 8.360 nan 0.000 0.397 177 P HA 0.119 nan 4.420 nan 0.000 0.276 177 P C 0.260 177.549 177.300 -0.019 0.000 1.261 177 P CA -0.491 62.614 63.100 0.008 0.000 0.800 177 P CB 0.606 32.312 31.700 0.009 0.000 1.066 178 M N 1.048 120.633 119.600 -0.026 0.000 2.086 178 M HA -0.183 4.267 4.480 -0.049 0.000 0.261 178 M C 2.401 178.656 176.300 -0.075 0.000 1.067 178 M CA 2.590 57.845 55.300 -0.074 0.000 1.116 178 M CB -1.696 30.852 32.600 -0.087 0.000 1.348 178 M HN 0.511 nan 8.290 nan 0.000 0.407 179 Q N -0.138 119.633 119.800 -0.048 0.000 2.291 179 Q HA 0.398 4.709 4.340 -0.049 0.000 0.205 179 Q C 1.113 177.083 176.000 -0.050 0.000 0.970 179 Q CA 1.084 56.857 55.803 -0.050 0.000 0.876 179 Q CB -1.529 27.195 28.738 -0.024 0.000 0.935 179 Q HN 0.708 nan 8.270 nan 0.000 0.455 180 A N 1.054 123.850 122.820 -0.040 0.000 2.491 180 A HA 0.547 4.838 4.320 -0.049 0.000 0.261 180 A C 0.975 178.531 177.584 -0.046 0.000 1.101 180 A CA 0.090 52.107 52.037 -0.033 0.000 0.772 180 A CB -0.201 18.785 19.000 -0.023 0.000 1.043 180 A HN 0.779 nan 8.150 nan 0.000 0.501 181 G N 3.534 112.311 108.800 -0.039 0.000 2.441 181 G HA2 0.473 4.403 3.960 -0.049 0.000 0.243 181 G HA3 0.473 4.403 3.960 -0.049 0.000 0.243 181 G C -2.169 172.694 174.900 -0.062 0.000 1.281 181 G CA -0.832 44.241 45.100 -0.045 0.000 0.854 181 G HN 0.621 nan 8.290 nan 0.000 0.560 182 P HA 0.221 nan 4.420 nan 0.000 0.278 182 P C 0.055 177.275 177.300 -0.134 0.000 1.266 182 P CA -0.370 62.670 63.100 -0.099 0.000 0.807 182 P CB 0.703 32.337 31.700 -0.110 0.000 1.094 183 T N 1.249 115.733 114.554 -0.118 0.000 2.888 183 T HA 0.297 4.617 4.350 -0.049 0.000 0.301 183 T C 0.458 175.030 174.700 -0.213 0.000 1.001 183 T CA 0.391 62.413 62.100 -0.129 0.000 1.147 183 T CB -0.466 68.354 68.868 -0.081 0.000 0.931 183 T HN 0.196 nan 8.240 nan 0.000 0.541 184 I N 4.240 124.646 120.570 -0.274 0.000 2.447 184 I HA 0.351 4.492 4.170 -0.049 0.000 0.287 184 I C -0.655 175.290 176.117 -0.287 0.000 1.023 184 I CA -0.860 60.178 61.300 -0.436 0.000 1.083 184 I CB 1.623 39.141 38.000 -0.804 0.000 1.245 184 I HN 0.369 nan 8.210 nan 0.000 0.434 185 I N 6.115 126.548 120.570 -0.228 0.000 2.359 185 I HA 0.358 4.498 4.170 -0.049 0.000 0.284 185 I C 0.495 176.558 176.117 -0.091 0.000 1.018 185 I CA -0.453 60.773 61.300 -0.124 0.000 1.173 185 I CB 0.828 38.782 38.000 -0.078 0.000 1.326 185 I HN 0.628 nan 8.210 nan 0.000 0.462 186 E N 3.466 123.638 120.200 -0.047 0.000 2.376 186 E HA 0.112 4.432 4.350 -0.049 0.000 0.254 186 E C -0.588 176.045 176.600 0.054 0.000 1.213 186 E CA -0.745 55.688 56.400 0.055 0.000 0.945 186 E CB 0.830 30.602 29.700 0.120 0.000 1.057 186 E HN 0.373 nan 8.360 nan 0.000 0.479 187 D N 1.764 122.221 120.400 0.096 0.000 2.525 187 D HA -0.049 4.562 4.640 -0.049 0.000 0.235 187 D C -0.041 176.286 176.300 0.046 0.000 1.137 187 D CA 0.750 54.801 54.000 0.084 0.000 0.868 187 D CB 0.075 40.934 40.800 0.098 0.000 1.180 187 D HN 0.357 nan 8.370 nan 0.000 0.465 188 N N -0.025 118.713 118.700 0.064 0.000 2.818 188 N HA -0.182 4.529 4.740 -0.049 0.000 0.250 188 N C -0.810 174.743 175.510 0.072 0.000 1.108 188 N CA 0.344 53.439 53.050 0.076 0.000 0.745 188 N CB -1.711 36.826 38.487 0.083 0.000 1.104 188 N HN 0.322 nan 8.380 nan 0.000 0.557 189 C N 0.672 120.008 119.300 0.059 0.000 2.466 189 C HA 0.604 5.034 4.460 -0.049 0.000 0.379 189 C C 0.846 175.918 174.990 0.136 0.000 1.251 189 C CA -0.720 58.337 59.018 0.066 0.000 2.263 189 C CB -0.016 27.731 27.740 0.012 0.000 2.511 189 C HN 0.355 nan 8.230 nan 0.000 0.573 190 F N 4.061 124.021 119.950 0.017 0.000 2.458 190 F HA 0.708 5.205 4.527 -0.050 0.000 0.336 190 F C -0.634 175.148 175.800 -0.030 0.000 1.114 190 F CA -0.773 57.233 58.000 0.009 0.000 0.987 190 F CB 0.513 39.514 39.000 0.001 0.000 1.130 190 F HN 0.326 nan 8.300 nan 0.000 0.458 191 I N 6.087 126.177 120.570 -0.801 0.000 2.420 191 I HA 0.289 4.429 4.170 -0.049 0.000 0.282 191 I C 0.656 176.283 176.117 -0.816 0.000 1.019 191 I CA -0.447 60.531 61.300 -0.537 0.000 1.130 191 I CB 0.751 38.588 38.000 -0.272 0.000 1.262 191 I HN 0.753 nan 8.210 nan 0.000 0.454 192 G N 4.353 112.885 108.800 -0.447 0.000 2.594 192 G HA2 0.388 4.318 3.960 -0.049 0.000 0.243 192 G HA3 0.388 4.318 3.960 -0.049 0.000 0.243 192 G C 0.388 175.192 174.900 -0.160 0.000 1.229 192 G CA -0.278 44.694 45.100 -0.213 0.000 0.843 192 G HN 0.803 nan 8.290 nan 0.000 0.578 193 A N 1.188 123.956 122.820 -0.086 0.000 2.561 193 A HA 0.385 4.675 4.320 -0.049 0.000 0.234 193 A C 1.405 178.993 177.584 0.006 0.000 1.055 193 A CA 0.487 52.504 52.037 -0.033 0.000 0.756 193 A CB 0.045 19.052 19.000 0.012 0.000 0.986 193 A HN 1.144 nan 8.150 nan 0.000 0.505 194 R N -0.271 120.256 120.500 0.044 0.000 3.989 194 R HA -0.131 4.179 4.340 -0.049 0.000 0.377 194 R C 0.200 176.597 176.300 0.162 0.000 1.158 194 R CA 1.121 57.286 56.100 0.109 0.000 1.035 194 R CB -2.991 27.384 30.300 0.126 0.000 1.557 194 R HN 0.703 nan 8.270 nan 0.000 0.551 195 S N 0.658 116.399 115.700 0.068 0.000 2.632 195 S HA 0.440 4.880 4.470 -0.049 0.000 0.267 195 S C 0.165 174.860 174.600 0.158 0.000 1.276 195 S CA -0.539 57.705 58.200 0.073 0.000 0.998 195 S CB 2.267 65.447 63.200 -0.034 0.000 0.953 195 S HN 0.248 nan 8.310 nan 0.000 0.547 196 E N 0.520 120.856 120.200 0.227 0.000 2.290 196 E HA 0.542 4.862 4.350 -0.049 0.000 0.274 196 E C -1.957 174.714 176.600 0.118 0.000 0.889 196 E CA -0.507 55.988 56.400 0.158 0.000 0.760 196 E CB 1.378 31.171 29.700 0.155 0.000 1.206 196 E HN 0.284 nan 8.360 nan 0.000 0.419 197 V N 5.150 125.098 119.914 0.057 0.000 2.444 197 V HA 0.636 4.727 4.120 -0.049 0.000 0.294 197 V C -0.192 175.914 176.094 0.019 0.000 1.022 197 V CA -0.662 61.661 62.300 0.038 0.000 0.850 197 V CB 1.137 32.966 31.823 0.010 0.000 0.992 197 V HN 0.606 nan 8.190 nan 0.000 0.426 198 V N 0.904 120.832 119.914 0.024 0.000 3.164 198 V HA 0.738 4.828 4.120 -0.049 0.000 0.313 198 V C 0.079 176.176 176.094 0.005 0.000 1.188 198 V CA -0.937 61.369 62.300 0.009 0.000 1.058 198 V CB 1.733 33.561 31.823 0.008 0.000 1.110 198 V HN 0.876 nan 8.190 nan 0.000 0.453 199 E N 0.601 120.800 120.200 -0.003 0.000 2.476 199 E HA -0.178 4.142 4.350 -0.049 0.000 0.251 199 E C 1.016 177.612 176.600 -0.007 0.000 1.130 199 E CA 0.738 57.137 56.400 -0.002 0.000 0.736 199 E CB -1.746 27.958 29.700 0.007 0.000 1.298 199 E HN 2.187 nan 8.360 nan 0.000 0.400 200 G N -1.327 107.458 108.800 -0.025 0.000 2.148 200 G HA2 -0.412 3.518 3.960 -0.049 0.000 0.254 200 G HA3 -0.412 3.518 3.960 -0.049 0.000 0.254 200 G C 0.534 175.417 174.900 -0.028 0.000 0.981 200 G CA 0.104 45.181 45.100 -0.038 0.000 0.670 200 G HN 0.480 nan 8.290 nan 0.000 0.528 201 C N -0.268 119.025 119.300 -0.012 0.000 2.656 201 C HA 0.658 5.088 4.460 -0.049 0.000 0.391 201 C C 0.934 175.901 174.990 -0.038 0.000 1.300 201 C CA -0.082 58.939 59.018 0.005 0.000 2.302 201 C CB 0.640 28.401 27.740 0.035 0.000 2.655 201 C HN 0.575 nan 8.230 nan 0.000 0.656 202 I N 1.683 122.240 120.570 -0.023 0.000 2.498 202 I HA 0.520 4.661 4.170 -0.049 0.000 0.290 202 I C -1.010 175.095 176.117 -0.020 0.000 1.032 202 I CA -0.170 61.092 61.300 -0.063 0.000 1.073 202 I CB 1.203 39.167 38.000 -0.059 0.000 1.251 202 I HN 0.413 nan 8.210 nan 0.000 0.426 203 V N 7.639 127.527 119.914 -0.043 0.000 2.328 203 V HA 0.514 4.604 4.120 -0.049 0.000 0.278 203 V C 0.250 176.330 176.094 -0.022 0.000 1.021 203 V CA -0.801 61.489 62.300 -0.017 0.000 0.838 203 V CB 1.002 32.810 31.823 -0.024 0.000 0.999 203 V HN 0.654 nan 8.190 nan 0.000 0.447 204 R N 3.029 123.526 120.500 -0.004 0.000 2.615 204 R HA 0.205 4.516 4.340 -0.049 0.000 0.270 204 R C 0.660 176.907 176.300 -0.089 0.000 1.081 204 R CA -0.431 55.664 56.100 -0.007 0.000 1.154 204 R CB 0.696 31.006 30.300 0.016 0.000 1.063 204 R HN 0.966 nan 8.270 nan 0.000 0.519 205 E N 0.003 120.138 120.200 -0.108 0.000 2.568 205 E HA -0.031 4.290 4.350 -0.049 0.000 0.262 205 E C 0.428 176.684 176.600 -0.573 0.000 0.961 205 E CA 0.702 56.975 56.400 -0.212 0.000 0.945 205 E CB 0.081 29.707 29.700 -0.122 0.000 0.924 205 E HN 0.768 nan 8.360 nan 0.000 0.467 206 G N 2.829 111.385 108.800 -0.407 0.000 2.155 206 G HA2 -0.313 3.618 3.960 -0.049 0.000 0.257 206 G HA3 -0.313 3.618 3.960 -0.049 0.000 0.257 206 G C 0.157 174.931 174.900 -0.211 0.000 0.983 206 G CA 0.328 45.173 45.100 -0.425 0.000 0.676 206 G HN 0.593 nan 8.290 nan 0.000 0.528 207 S N -1.155 114.456 115.700 -0.149 0.000 2.603 207 S HA 0.565 5.005 4.470 -0.049 0.000 0.268 207 S C 0.326 174.964 174.600 0.065 0.000 1.317 207 S CA -0.112 58.075 58.200 -0.022 0.000 1.012 207 S CB 2.081 65.270 63.200 -0.019 0.000 0.926 207 S HN 0.722 nan 8.310 nan 0.000 0.539 208 V N 3.634 123.605 119.914 0.095 0.000 2.409 208 V HA 0.345 4.435 4.120 -0.049 0.000 0.290 208 V C -1.022 175.153 176.094 0.135 0.000 1.017 208 V CA -0.651 61.746 62.300 0.162 0.000 0.841 208 V CB 1.151 33.038 31.823 0.105 0.000 1.003 208 V HN 0.553 nan 8.190 nan 0.000 0.426 209 L N 4.317 125.632 121.223 0.152 0.000 2.289 209 L HA 0.734 5.044 4.340 -0.049 0.000 0.285 209 L C 1.087 178.034 176.870 0.129 0.000 1.049 209 L CA 0.688 55.578 54.840 0.084 0.000 0.804 209 L CB 1.353 43.421 42.059 0.015 0.000 1.195 209 L HN 0.691 nan 8.230 nan 0.000 0.428 210 G N 2.922 111.762 108.800 0.067 0.000 2.525 210 G HA2 0.331 4.261 3.960 -0.049 0.000 0.276 210 G HA3 0.331 4.261 3.960 -0.049 0.000 0.276 210 G C 0.091 175.001 174.900 0.017 0.000 1.388 210 G CA -0.773 44.367 45.100 0.068 0.000 1.050 210 G HN 0.492 nan 8.290 nan 0.000 0.520 211 M N -0.008 119.597 119.600 0.009 0.000 2.243 211 M HA 0.343 4.793 4.480 -0.049 0.000 0.341 211 M C 1.365 177.600 176.300 -0.108 0.000 1.130 211 M CA 1.175 56.458 55.300 -0.028 0.000 1.162 211 M CB 0.860 33.464 32.600 0.006 0.000 1.497 211 M HN 0.943 nan 8.290 nan 0.000 0.456 212 G N 1.845 110.538 108.800 -0.178 0.000 2.283 212 G HA2 -0.185 3.745 3.960 -0.049 0.000 0.280 212 G HA3 -0.185 3.745 3.960 -0.049 0.000 0.280 212 G C -0.268 174.078 174.900 -0.923 0.000 1.029 212 G CA -0.206 44.580 45.100 -0.523 0.000 0.840 212 G HN 0.584 nan 8.290 nan 0.000 0.505 213 V N 0.779 120.387 119.914 -0.511 0.000 2.408 213 V HA 0.554 4.644 4.120 -0.049 0.000 0.267 213 V C -0.087 175.871 176.094 -0.227 0.000 1.047 213 V CA -0.307 61.815 62.300 -0.298 0.000 0.937 213 V CB 0.557 32.316 31.823 -0.107 0.000 0.999 213 V HN 0.233 nan 8.190 nan 0.000 0.472 214 F N 5.880 125.933 119.950 0.171 0.000 2.359 214 F HA 0.572 5.069 4.527 -0.050 0.000 0.369 214 F C 0.091 175.936 175.800 0.075 0.000 1.084 214 F CA -1.208 56.811 58.000 0.031 0.000 1.096 214 F CB 0.768 39.666 39.000 -0.169 0.000 1.335 214 F HN 0.246 nan 8.300 nan 0.000 0.457 215 I N 2.818 123.514 120.570 0.210 0.000 2.328 215 I HA 0.653 4.794 4.170 -0.049 0.000 0.287 215 I C 0.598 176.780 176.117 0.108 0.000 1.012 215 I CA -0.222 61.163 61.300 0.143 0.000 1.195 215 I CB 1.161 39.217 38.000 0.093 0.000 1.350 215 I HN 0.653 nan 8.210 nan 0.000 0.464 216 G N 4.292 113.157 108.800 0.108 0.000 3.140 216 G HA2 0.338 4.268 3.960 -0.049 0.000 0.271 216 G HA3 0.338 4.268 3.960 -0.049 0.000 0.271 216 G C 0.378 175.343 174.900 0.109 0.000 1.370 216 G CA -0.426 44.723 45.100 0.081 0.000 1.014 216 G HN 0.353 nan 8.290 nan 0.000 0.541 217 K N -0.129 120.320 120.400 0.081 0.000 2.280 217 K HA -0.010 4.280 4.320 -0.049 0.000 0.202 217 K C 2.175 178.841 176.600 0.110 0.000 1.047 217 K CA 0.929 57.270 56.287 0.089 0.000 0.942 217 K CB -0.018 32.500 32.500 0.031 0.000 0.739 217 K HN 0.264 nan 8.250 nan 0.000 0.457 218 S N 0.194 115.959 115.700 0.109 0.000 2.535 218 S HA 0.034 4.475 4.470 -0.049 0.000 0.214 218 S C 0.435 175.195 174.600 0.267 0.000 0.980 218 S CA 0.029 58.304 58.200 0.126 0.000 0.907 218 S CB 0.459 63.696 63.200 0.062 0.000 0.790 218 S HN 0.185 nan 8.310 nan 0.000 0.510 219 T N 3.722 118.430 114.554 0.257 0.000 2.794 219 T HA 0.179 4.499 4.350 -0.049 0.000 0.296 219 T C 0.016 174.775 174.700 0.098 0.000 0.949 219 T CA -0.116 62.108 62.100 0.208 0.000 1.101 219 T CB 0.531 69.509 68.868 0.183 0.000 0.905 219 T HN 0.176 nan 8.240 nan 0.000 0.516 220 K N 3.483 123.876 120.400 -0.012 0.000 2.412 220 K HA 0.252 4.543 4.320 -0.049 0.000 0.284 220 K C -0.230 176.150 176.600 -0.366 0.000 1.046 220 K CA 0.074 56.157 56.287 -0.339 0.000 0.999 220 K CB 0.394 32.767 32.500 -0.210 0.000 0.941 220 K HN 0.542 nan 8.250 nan 0.000 0.474 221 I N 3.640 123.837 120.570 -0.623 0.000 2.330 221 I HA 0.173 4.313 4.170 -0.049 0.000 0.289 221 I C -0.410 175.168 176.117 -0.898 0.000 1.001 221 I CA -1.008 59.898 61.300 -0.657 0.000 1.193 221 I CB 1.446 39.015 38.000 -0.718 0.000 1.345 221 I HN 0.193 nan 8.210 nan 0.000 0.461 222 V N 4.927 124.532 119.914 -0.516 0.000 2.459 222 V HA 0.235 4.326 4.120 -0.049 0.000 0.295 222 V C -0.029 175.943 176.094 -0.203 0.000 1.029 222 V CA -0.724 61.356 62.300 -0.367 0.000 0.874 222 V CB 2.022 33.705 31.823 -0.232 0.000 0.985 222 V HN 0.640 nan 8.190 nan 0.000 0.438 223 D N 3.215 123.572 120.400 -0.072 0.000 2.371 223 D HA 0.080 4.691 4.640 -0.049 0.000 0.256 223 D C 1.175 177.475 176.300 -0.001 0.000 1.193 223 D CA -0.066 53.959 54.000 0.043 0.000 0.881 223 D CB 1.090 41.969 40.800 0.131 0.000 1.143 223 D HN 0.589 nan 8.370 nan 0.000 0.473 224 R N 3.553 124.050 120.500 -0.004 0.000 2.105 224 R HA -0.170 4.141 4.340 -0.049 0.000 0.239 224 R C 1.741 178.039 176.300 -0.003 0.000 1.135 224 R CA 1.807 57.898 56.100 -0.014 0.000 0.967 224 R CB -0.080 30.212 30.300 -0.014 0.000 0.861 224 R HN 0.474 nan 8.270 nan 0.000 0.442 225 A N -0.460 122.367 122.820 0.012 0.000 1.930 225 A HA -0.112 4.179 4.320 -0.049 0.000 0.217 225 A C 2.033 179.624 177.584 0.012 0.000 1.175 225 A CA 1.835 53.880 52.037 0.013 0.000 0.627 225 A CB -0.371 18.640 19.000 0.019 0.000 0.815 225 A HN 0.633 nan 8.150 nan 0.000 0.443 226 T N -6.809 107.756 114.554 0.018 0.000 2.954 226 T HA 0.443 4.763 4.350 -0.049 0.000 0.252 226 T C 1.418 176.126 174.700 0.014 0.000 0.983 226 T CA 1.064 63.176 62.100 0.020 0.000 0.941 226 T CB 0.472 69.359 68.868 0.033 0.000 1.141 226 T HN 1.712 nan 8.240 nan 0.000 0.500 227 G N 1.746 110.549 108.800 0.005 0.000 2.176 227 G HA2 -0.276 3.654 3.960 -0.049 0.000 0.253 227 G HA3 -0.276 3.654 3.960 -0.049 0.000 0.253 227 G C -0.116 174.781 174.900 -0.005 0.000 0.979 227 G CA 0.235 45.328 45.100 -0.011 0.000 0.641 227 G HN 0.911 nan 8.290 nan 0.000 0.530 228 E N 0.559 120.780 120.200 0.036 0.000 2.558 228 E HA 0.299 4.619 4.350 -0.049 0.000 0.255 228 E C 0.204 176.827 176.600 0.039 0.000 0.968 228 E CA -0.067 56.383 56.400 0.083 0.000 0.939 228 E CB 0.420 30.219 29.700 0.164 0.000 0.921 228 E HN 0.181 nan 8.360 nan 0.000 0.477 229 V N 7.057 126.970 119.914 -0.001 0.000 2.394 229 V HA 0.443 4.534 4.120 -0.049 0.000 0.282 229 V C -0.320 175.687 176.094 -0.144 0.000 1.031 229 V CA -0.205 61.978 62.300 -0.195 0.000 0.881 229 V CB 0.109 31.837 31.823 -0.159 0.000 0.982 229 V HN 0.597 nan 8.190 nan 0.000 0.451 230 F N 3.701 123.430 119.950 -0.368 0.000 2.754 230 F HA 0.853 5.351 4.527 -0.049 0.000 0.320 230 F C -1.712 173.758 175.800 -0.551 0.000 1.156 230 F CA -1.725 56.075 58.000 -0.334 0.000 0.950 230 F CB 1.571 40.522 39.000 -0.081 0.000 1.388 230 F HN 0.286 nan 8.300 nan 0.000 0.485 231 Y N -0.774 119.723 120.300 0.328 0.000 2.492 231 Y HA 0.577 5.097 4.550 -0.050 0.000 0.346 231 Y C 0.694 176.712 175.900 0.197 0.000 0.997 231 Y CA -0.680 57.520 58.100 0.167 0.000 1.025 231 Y CB 2.295 40.816 38.460 0.102 0.000 1.263 231 Y HN 1.098 nan 8.280 nan 0.000 0.454 232 G N 1.320 110.289 108.800 0.281 0.000 2.225 232 G HA2 -0.272 3.659 3.960 -0.049 0.000 0.254 232 G HA3 -0.272 3.659 3.960 -0.049 0.000 0.254 232 G C -0.066 174.923 174.900 0.149 0.000 0.988 232 G CA 0.343 45.555 45.100 0.187 0.000 0.625 232 G HN 0.664 nan 8.290 nan 0.000 0.527 233 E N -0.419 119.901 120.200 0.199 0.000 2.291 233 E HA 0.529 4.849 4.350 -0.049 0.000 0.276 233 E C -0.861 175.865 176.600 0.210 0.000 0.896 233 E CA -0.742 55.748 56.400 0.150 0.000 0.774 233 E CB 2.116 31.875 29.700 0.098 0.000 1.227 233 E HN 0.222 nan 8.360 nan 0.000 0.413 234 V N 6.144 126.141 119.914 0.139 0.000 2.364 234 V HA 0.381 4.471 4.120 -0.049 0.000 0.272 234 V C -2.048 174.097 176.094 0.084 0.000 1.036 234 V CA -1.751 60.633 62.300 0.139 0.000 0.880 234 V CB 0.964 32.839 31.823 0.087 0.000 0.991 234 V HN 0.672 nan 8.190 nan 0.000 0.460 235 P HA 0.209 nan 4.420 nan 0.000 0.271 235 P C -2.719 174.606 177.300 0.040 0.000 1.233 235 P CA -1.611 61.516 63.100 0.045 0.000 0.789 235 P CB -0.309 31.411 31.700 0.033 0.000 0.951 236 P HA 0.013 nan 4.420 nan 0.000 0.268 236 P C -0.624 176.728 177.300 0.087 0.000 1.205 236 P CA 0.508 63.597 63.100 -0.019 0.000 0.771 236 P CB -0.289 31.465 31.700 0.091 0.000 0.858 237 Y N -1.073 119.258 120.300 0.052 0.000 3.825 237 Y HA -0.229 4.291 4.550 -0.050 0.000 0.221 237 Y C 0.521 176.447 175.900 0.044 0.000 1.195 237 Y CA 0.416 58.544 58.100 0.046 0.000 1.699 237 Y CB -2.709 35.773 38.460 0.037 0.000 1.531 237 Y HN 0.179 nan 8.280 nan 0.000 0.640 238 S N -0.181 115.582 115.700 0.104 0.000 2.584 238 S HA 0.598 5.039 4.470 -0.049 0.000 0.273 238 S C 0.274 174.920 174.600 0.078 0.000 1.311 238 S CA -0.707 57.547 58.200 0.091 0.000 1.034 238 S CB 1.679 64.926 63.200 0.079 0.000 0.939 238 S HN 0.114 nan 8.310 nan 0.000 0.513 239 V N 3.765 123.719 119.914 0.066 0.000 2.378 239 V HA 0.472 4.563 4.120 -0.049 0.000 0.288 239 V C -0.506 175.606 176.094 0.030 0.000 1.016 239 V CA -0.518 61.811 62.300 0.049 0.000 0.840 239 V CB 1.386 33.233 31.823 0.039 0.000 0.994 239 V HN 0.641 nan 8.190 nan 0.000 0.431 240 V N 5.912 125.840 119.914 0.023 0.000 2.588 240 V HA 0.740 4.830 4.120 -0.049 0.000 0.304 240 V C -0.253 175.829 176.094 -0.021 0.000 1.042 240 V CA -0.562 61.736 62.300 -0.004 0.000 0.877 240 V CB 2.108 33.931 31.823 0.000 0.000 0.996 240 V HN 0.762 nan 8.190 nan 0.000 0.425 241 V N 1.512 121.394 119.914 -0.055 0.000 3.141 241 V HA 1.021 5.111 4.120 -0.049 0.000 0.312 241 V C 0.169 176.183 176.094 -0.133 0.000 1.157 241 V CA -1.017 61.240 62.300 -0.072 0.000 1.041 241 V CB 1.859 33.647 31.823 -0.059 0.000 1.071 241 V HN 1.148 nan 8.190 nan 0.000 0.441 242 A N 0.434 123.166 122.820 -0.146 0.000 2.425 242 A HA 0.862 5.153 4.320 -0.049 0.000 0.249 242 A C 0.645 178.072 177.584 -0.261 0.000 1.084 242 A CA 0.680 52.577 52.037 -0.234 0.000 0.781 242 A CB -0.110 18.825 19.000 -0.108 0.000 1.019 242 A HN 2.318 nan 8.150 nan 0.000 0.490 243 G N -0.255 108.281 108.800 -0.440 0.000 2.664 243 G HA2 0.735 4.666 3.960 -0.049 0.000 0.303 243 G HA3 0.735 4.666 3.960 -0.049 0.000 0.303 243 G C -0.536 174.159 174.900 -0.342 0.000 1.243 243 G CA 0.364 45.288 45.100 -0.294 0.000 0.826 243 G HN 1.637 nan 8.290 nan 0.000 0.498 244 T N -2.683 111.755 114.554 -0.193 0.000 2.816 244 T HA 0.727 5.048 4.350 -0.049 0.000 0.299 244 T C -0.902 173.744 174.700 -0.089 0.000 1.230 244 T CA -0.837 61.186 62.100 -0.127 0.000 1.007 244 T CB 2.054 70.898 68.868 -0.041 0.000 1.289 244 T HN 0.514 nan 8.240 nan 0.000 0.508 245 M N 1.375 120.943 119.600 -0.053 0.000 2.465 245 M HA 0.514 4.965 4.480 -0.049 0.000 0.316 245 M C -2.783 173.517 176.300 -0.000 0.000 1.121 245 M CA -2.642 52.639 55.300 -0.032 0.000 0.934 245 M CB 1.428 34.005 32.600 -0.038 0.000 1.692 245 M HN 0.460 nan 8.290 nan 0.000 0.444 246 P HA 0.246 nan 4.420 nan 0.000 0.268 246 P C 0.076 177.389 177.300 0.022 0.000 1.205 246 P CA -0.021 63.095 63.100 0.026 0.000 0.771 246 P CB 0.471 32.188 31.700 0.028 0.000 0.858 247 G N 1.858 110.674 108.800 0.028 0.000 2.642 247 G HA2 0.284 4.215 3.960 -0.049 0.000 0.291 247 G HA3 0.284 4.215 3.960 -0.049 0.000 0.291 247 G C -0.461 174.433 174.900 -0.009 0.000 1.345 247 G CA -0.578 44.529 45.100 0.012 0.000 1.043 247 G HN 0.279 nan 8.290 nan 0.000 0.528 248 K N 0.789 121.173 120.400 -0.027 0.000 2.485 248 K HA 0.024 4.314 4.320 -0.049 0.000 0.277 248 K C 0.155 176.691 176.600 -0.107 0.000 0.990 248 K CA -0.053 56.201 56.287 -0.055 0.000 0.994 248 K CB 0.279 32.746 32.500 -0.056 0.000 0.906 248 K HN 0.399 nan 8.250 nan 0.000 0.488 249 N N 0.874 119.496 118.700 -0.131 0.000 2.444 249 N HA 0.031 4.741 4.740 -0.049 0.000 0.255 249 N C -0.052 175.265 175.510 -0.321 0.000 1.255 249 N CA -0.337 52.567 53.050 -0.243 0.000 0.933 249 N CB 0.537 38.913 38.487 -0.186 0.000 1.143 249 N HN 0.288 nan 8.380 nan 0.000 0.453 250 V N -0.916 118.660 119.914 -0.563 0.000 2.881 250 V HA 0.335 4.425 4.120 -0.049 0.000 0.303 250 V C -2.154 173.759 176.094 -0.301 0.000 1.070 250 V CA -1.808 60.208 62.300 -0.473 0.000 1.074 250 V CB 0.035 31.442 31.823 -0.693 0.000 1.012 250 V HN 0.484 nan 8.190 nan 0.000 0.482 251 P HA 0.142 nan 4.420 nan 0.000 0.255 251 P C 1.059 178.302 177.300 -0.095 0.000 1.161 251 P CA 2.030 65.062 63.100 -0.113 0.000 0.768 251 P CB 0.080 31.734 31.700 -0.077 0.000 0.746 252 G N 1.889 110.642 108.800 -0.078 0.000 2.184 252 G HA2 -0.224 3.707 3.960 -0.049 0.000 0.264 252 G HA3 -0.224 3.707 3.960 -0.049 0.000 0.264 252 G C 0.183 175.058 174.900 -0.041 0.000 0.975 252 G CA -0.037 45.034 45.100 -0.047 0.000 0.642 252 G HN 0.501 nan 8.290 nan 0.000 0.536 253 E N 0.030 120.174 120.200 -0.093 0.000 2.232 253 E HA 0.421 4.741 4.350 -0.049 0.000 0.264 253 E C 0.844 177.400 176.600 -0.074 0.000 0.973 253 E CA -0.577 55.783 56.400 -0.065 0.000 0.849 253 E CB 0.612 30.203 29.700 -0.182 0.000 1.198 253 E HN 0.305 nan 8.360 nan 0.000 0.407 254 N N 0.801 119.536 118.700 0.057 0.000 2.276 254 N HA 0.002 4.713 4.740 -0.049 0.000 0.212 254 N C -0.253 175.347 175.510 0.150 0.000 1.127 254 N CA -0.276 52.822 53.050 0.079 0.000 0.834 254 N CB 0.146 38.698 38.487 0.109 0.000 1.014 254 N HN 0.474 nan 8.380 nan 0.000 0.491 255 W N -0.846 120.456 121.300 0.003 0.000 3.083 255 W HA 0.764 5.394 4.660 -0.050 0.000 0.333 255 W C -1.010 175.512 176.519 0.005 0.000 1.217 255 W CA -1.125 56.222 57.345 0.004 0.000 1.170 255 W CB 1.037 30.499 29.460 0.003 0.000 1.437 255 W HN -0.030 nan 8.180 nan 0.000 0.557 256 G N 1.254 110.146 108.800 0.155 0.000 2.649 256 G HA2 0.643 4.573 3.960 -0.049 0.000 0.290 256 G HA3 0.643 4.573 3.960 -0.049 0.000 0.290 256 G C -3.160 171.914 174.900 0.290 0.000 1.426 256 G CA -1.183 43.869 45.100 -0.080 0.000 0.794 256 G HN 0.243 nan 8.290 nan 0.000 0.483 257 P HA 0.424 nan 4.420 nan 0.000 0.272 257 P C -0.334 177.036 177.300 0.117 0.000 1.223 257 P CA -0.113 63.100 63.100 0.189 0.000 0.784 257 P CB 1.200 32.984 31.700 0.139 0.000 0.923 258 S N 0.411 116.174 115.700 0.104 0.000 2.578 258 S HA 0.650 5.090 4.470 -0.049 0.000 0.301 258 S C -0.320 174.324 174.600 0.074 0.000 1.091 258 S CA -0.645 57.598 58.200 0.072 0.000 1.032 258 S CB 0.557 63.791 63.200 0.058 0.000 1.064 258 S HN 0.240 nan 8.310 nan 0.000 0.508 259 L N 1.851 123.112 121.223 0.064 0.000 2.354 259 L HA 0.504 4.814 4.340 -0.049 0.000 0.269 259 L C -0.618 176.314 176.870 0.104 0.000 1.005 259 L CA -1.029 53.868 54.840 0.095 0.000 0.819 259 L CB 0.981 43.091 42.059 0.085 0.000 1.311 259 L HN 0.680 nan 8.230 nan 0.000 0.423 260 Y N 2.485 122.810 120.300 0.042 0.000 2.805 260 Y HA 0.177 4.697 4.550 -0.050 0.000 0.337 260 Y C 0.241 176.155 175.900 0.023 0.000 1.252 260 Y CA -0.015 58.113 58.100 0.046 0.000 1.515 260 Y CB 0.551 39.067 38.460 0.093 0.000 1.305 260 Y HN 0.778 nan 8.280 nan 0.000 0.600 261 C N 3.547 122.498 119.300 -0.581 0.000 3.241 261 C HA 0.913 5.344 4.460 -0.049 0.000 0.312 261 C C -0.335 174.281 174.990 -0.624 0.000 1.350 261 C CA -0.895 57.899 59.018 -0.373 0.000 1.415 261 C CB 0.681 28.286 27.740 -0.226 0.000 1.770 261 C HN 1.173 nan 8.230 nan 0.000 0.466 262 A N 0.929 123.579 122.820 -0.283 0.000 2.327 262 A HA 0.703 4.994 4.320 -0.049 0.000 0.283 262 A C -0.423 177.019 177.584 -0.237 0.000 1.127 262 A CA -0.347 51.549 52.037 -0.235 0.000 0.810 262 A CB 0.291 19.231 19.000 -0.101 0.000 1.066 262 A HN 1.480 nan 8.150 nan 0.000 0.492 263 V N 3.964 123.761 119.914 -0.195 0.000 2.378 263 V HA 0.256 4.346 4.120 -0.049 0.000 0.288 263 V C -0.171 175.869 176.094 -0.090 0.000 1.016 263 V CA -0.198 62.012 62.300 -0.151 0.000 0.840 263 V CB 1.213 32.956 31.823 -0.135 0.000 0.994 263 V HN 0.724 nan 8.190 nan 0.000 0.431 264 I N 5.516 126.048 120.570 -0.063 0.000 2.406 264 I HA 0.076 4.217 4.170 -0.049 0.000 0.293 264 I C 1.216 177.334 176.117 0.002 0.000 1.101 264 I CA 0.109 61.410 61.300 0.001 0.000 1.334 264 I CB 1.169 39.211 38.000 0.070 0.000 1.421 264 I HN 0.646 nan 8.210 nan 0.000 0.513 265 V N 2.305 122.219 119.914 0.000 0.000 3.471 265 V HA 0.257 4.348 4.120 -0.049 0.000 0.258 265 V C 0.658 176.759 176.094 0.012 0.000 1.192 265 V CA 0.477 62.776 62.300 -0.002 0.000 1.116 265 V CB -0.383 31.432 31.823 -0.013 0.000 0.792 265 V HN 0.743 nan 8.190 nan 0.000 0.459 266 K N 0.865 121.281 120.400 0.026 0.000 2.543 266 K HA 0.539 4.829 4.320 -0.049 0.000 0.255 266 K C -1.293 175.340 176.600 0.055 0.000 0.934 266 K CA -0.648 55.660 56.287 0.035 0.000 0.810 266 K CB 2.298 34.816 32.500 0.030 0.000 1.315 266 K HN 0.271 nan 8.250 nan 0.000 0.433 267 R N 2.461 122.994 120.500 0.055 0.000 2.287 267 R HA 0.425 4.735 4.340 -0.049 0.000 0.316 267 R C -0.380 175.961 176.300 0.068 0.000 1.050 267 R CA -0.366 55.778 56.100 0.073 0.000 0.983 267 R CB 1.556 31.894 30.300 0.063 0.000 1.140 267 R HN 0.644 nan 8.270 nan 0.000 0.528 268 A N 2.384 125.262 122.820 0.098 0.000 3.538 268 A HA 0.584 4.874 4.320 -0.049 0.000 0.174 268 A C -0.718 176.885 177.584 0.032 0.000 1.733 268 A CA -0.265 51.812 52.037 0.067 0.000 0.888 268 A CB 0.642 19.691 19.000 0.081 0.000 1.804 268 A HN 0.559 nan 8.150 nan 0.000 0.626 269 D N -2.990 117.352 120.400 -0.096 0.000 2.655 269 D HA 0.361 4.971 4.640 -0.049 0.000 0.229 269 D C 0.427 176.300 176.300 -0.711 0.000 1.229 269 D CA -0.347 53.446 54.000 -0.345 0.000 0.807 269 D CB 1.853 42.544 40.800 -0.182 0.000 1.514 269 D HN 0.571 nan 8.370 nan 0.000 0.444 270 E N 1.264 120.842 120.200 -1.037 0.000 2.077 270 E HA -0.246 4.074 4.350 -0.049 0.000 0.193 270 E C 1.991 178.437 176.600 -0.257 0.000 0.989 270 E CA 1.911 57.871 56.400 -0.733 0.000 0.800 270 E CB 0.139 29.586 29.700 -0.421 0.000 0.746 270 E HN 0.384 nan 8.360 nan 0.000 0.452 271 K N 0.206 120.484 120.400 -0.204 0.000 2.009 271 K HA -0.167 4.123 4.320 -0.049 0.000 0.210 271 K C 2.177 178.734 176.600 -0.073 0.000 1.049 271 K CA 2.155 58.381 56.287 -0.102 0.000 0.929 271 K CB -1.698 30.751 32.500 -0.086 0.000 0.714 271 K HN 0.278 nan 8.250 nan 0.000 0.440 272 T N -0.054 114.449 114.554 -0.086 0.000 2.788 272 T HA -0.118 4.203 4.350 -0.049 0.000 0.268 272 T C 2.200 176.895 174.700 -0.009 0.000 1.044 272 T CA 1.395 63.470 62.100 -0.041 0.000 1.139 272 T CB -0.187 68.661 68.868 -0.033 0.000 0.867 272 T HN 0.524 nan 8.240 nan 0.000 0.454 273 R N 1.574 122.077 120.500 0.005 0.000 2.081 273 R HA 0.042 4.352 4.340 -0.049 0.000 0.235 273 R C 2.494 178.827 176.300 0.055 0.000 1.131 273 R CA 1.561 57.708 56.100 0.079 0.000 0.960 273 R CB -0.898 29.536 30.300 0.224 0.000 0.856 273 R HN 0.224 nan 8.270 nan 0.000 0.436 274 S N -0.230 115.490 115.700 0.033 0.000 2.402 274 S HA -0.086 4.355 4.470 -0.049 0.000 0.229 274 S C 2.054 176.661 174.600 0.012 0.000 1.021 274 S CA 1.680 59.895 58.200 0.026 0.000 0.974 274 S CB -0.116 63.093 63.200 0.015 0.000 0.800 274 S HN 0.639 nan 8.310 nan 0.000 0.484 275 K N 0.732 121.132 120.400 0.001 0.000 2.361 275 K HA 0.223 4.513 4.320 -0.049 0.000 0.196 275 K C 0.754 177.352 176.600 -0.003 0.000 1.039 275 K CA 0.645 56.930 56.287 -0.003 0.000 1.001 275 K CB -0.187 32.307 32.500 -0.010 0.000 0.795 275 K HN 0.335 nan 8.250 nan 0.000 0.495 276 T N 1.373 115.927 114.554 -0.001 0.000 2.812 276 T HA 0.376 4.697 4.350 -0.049 0.000 0.282 276 T C -0.070 174.622 174.700 -0.014 0.000 0.990 276 T CA -0.208 61.888 62.100 -0.007 0.000 0.960 276 T CB 1.477 70.342 68.868 -0.005 0.000 0.948 276 T HN 0.476 nan 8.240 nan 0.000 0.438 277 S N 3.485 119.169 115.700 -0.027 0.000 2.573 277 S HA 0.121 4.561 4.470 -0.049 0.000 0.277 277 S C 1.643 176.194 174.600 -0.081 0.000 1.346 277 S CA -0.722 57.449 58.200 -0.049 0.000 1.034 277 S CB 0.161 63.331 63.200 -0.051 0.000 0.879 277 S HN 0.436 nan 8.310 nan 0.000 0.528 278 I N 2.168 122.652 120.570 -0.144 0.000 2.145 278 I HA -0.190 3.950 4.170 -0.049 0.000 0.244 278 I C 2.223 178.228 176.117 -0.187 0.000 1.075 278 I CA 1.457 62.613 61.300 -0.240 0.000 1.332 278 I CB -1.951 35.709 38.000 -0.567 0.000 1.033 278 I HN 0.691 nan 8.210 nan 0.000 0.410 279 N N 0.572 119.178 118.700 -0.158 0.000 2.216 279 N HA -0.147 4.563 4.740 -0.049 0.000 0.183 279 N C 1.802 177.272 175.510 -0.067 0.000 1.017 279 N CA 0.909 53.895 53.050 -0.107 0.000 0.861 279 N CB -0.153 38.284 38.487 -0.083 0.000 0.986 279 N HN 0.486 nan 8.380 nan 0.000 0.428 280 E N 0.729 120.894 120.200 -0.057 0.000 2.051 280 E HA -0.089 4.231 4.350 -0.049 0.000 0.192 280 E C 2.029 178.610 176.600 -0.032 0.000 0.991 280 E CA 0.679 57.056 56.400 -0.037 0.000 0.799 280 E CB -0.130 29.552 29.700 -0.030 0.000 0.748 280 E HN 0.257 nan 8.360 nan 0.000 0.449 281 L N 0.458 121.658 121.223 -0.037 0.000 2.042 281 L HA -0.222 4.089 4.340 -0.049 0.000 0.210 281 L C 2.345 179.202 176.870 -0.022 0.000 1.076 281 L CA 1.003 55.830 54.840 -0.022 0.000 0.749 281 L CB -0.273 41.776 42.059 -0.016 0.000 0.893 281 L HN 0.191 nan 8.230 nan 0.000 0.432 282 L N -1.201 120.000 121.223 -0.037 0.000 2.341 282 L HA -0.094 4.217 4.340 -0.049 0.000 0.214 282 L C 2.683 179.539 176.870 -0.023 0.000 1.115 282 L CA 0.581 55.405 54.840 -0.028 0.000 0.820 282 L CB -0.299 41.739 42.059 -0.036 0.000 0.944 282 L HN 0.201 nan 8.230 nan 0.000 0.452 283 R N 0.576 121.061 120.500 -0.026 0.000 2.052 283 R HA 0.027 4.338 4.340 -0.049 0.000 0.224 283 R C 0.721 177.012 176.300 -0.016 0.000 1.149 283 R CA 1.324 57.412 56.100 -0.020 0.000 0.962 283 R CB 0.057 30.344 30.300 -0.022 0.000 0.856 283 R HN 0.344 nan 8.270 nan 0.000 0.433 284 D N 0.000 120.391 120.400 -0.015 0.000 6.856 284 D HA 0.000 4.610 4.640 -0.049 0.000 0.175 284 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 284 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683