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 2poz_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKITGVNIYL LKSGRLHPVL VEISTDEGIT GAGEAGIAYG VGGTAAAGXI DATA SEQUENCE KDLSERFLIG KDPSRIEELW STXYDHSFWA KNGGAIIFAG ISAIEQALWD DATA SEQUENCE IKGKCLGVPV YELFGGKIRD RVRAYANGWY GAADTPDEFA RAVERPLKEG DATA SEQUENCE YGALKFYPLA QXXXXXLQHV TRRSXSAEAI ELAYRRVKAV RDAAGPEIEL DATA SEQUENCE XVDLSGGLTT DETIRFCRKI GELDICFVEE PCDPFDNGAL KVISEQIPLP DATA SEQUENCE IAVGERVYTR FGFRKIFELQ ACGIIQPDIG TAGGLXETKK ICAXAEAYNX DATA SEQUENCE RVAPHVCGSS LIETATLQLE ANITNFXIHE HYPAFKADDG YVEVLENPPS DATA SEQUENCE ISSGYFEXPN GPGLGAVLIK RNIEPYLWAS CT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.877 176.870 0.011 0.000 1.165 3 L CA 0.000 54.845 54.840 0.009 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 K N 1.119 121.528 120.400 0.015 0.000 2.468 4 K HA 0.623 4.943 4.320 0.000 0.000 0.252 4 K C -0.900 175.713 176.600 0.022 0.000 0.932 4 K CA -0.689 55.609 56.287 0.018 0.000 0.794 4 K CB 2.645 35.156 32.500 0.017 0.000 1.241 4 K HN 0.451 nan 8.250 nan 0.000 0.428 5 I N 3.131 123.718 120.570 0.028 0.000 2.517 5 I HA -0.036 4.134 4.170 0.000 0.000 0.285 5 I C 1.492 177.628 176.117 0.031 0.000 1.106 5 I CA 0.337 61.657 61.300 0.034 0.000 1.402 5 I CB 1.025 39.051 38.000 0.043 0.000 1.399 5 I HN 0.814 nan 8.210 nan 0.000 0.535 6 T N 1.276 115.848 114.554 0.031 0.000 3.014 6 T HA 0.354 4.705 4.350 0.000 0.000 0.250 6 T C 0.629 175.346 174.700 0.027 0.000 1.060 6 T CA 0.078 62.194 62.100 0.026 0.000 1.040 6 T CB 0.575 69.457 68.868 0.024 0.000 0.971 6 T HN 0.744 nan 8.240 nan 0.000 0.497 7 G N -0.041 108.780 108.800 0.036 0.000 2.579 7 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 7 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 7 G C -2.191 172.739 174.900 0.051 0.000 1.484 7 G CA -0.595 44.527 45.100 0.037 0.000 0.813 7 G HN 0.265 nan 8.290 nan 0.000 0.515 8 V N 0.646 120.589 119.914 0.049 0.000 2.686 8 V HA 0.515 4.635 4.120 0.000 0.000 0.306 8 V C -0.412 175.711 176.094 0.048 0.000 1.065 8 V CA -0.984 61.355 62.300 0.066 0.000 0.894 8 V CB 1.943 33.809 31.823 0.072 0.000 1.004 8 V HN 0.748 nan 8.190 nan 0.000 0.424 9 N N 3.510 122.249 118.700 0.065 0.000 2.342 9 N HA 0.727 5.467 4.740 0.000 0.000 0.293 9 N C -1.397 174.080 175.510 -0.055 0.000 1.026 9 N CA -0.641 52.384 53.050 -0.042 0.000 0.857 9 N CB 2.308 40.775 38.487 -0.033 0.000 1.256 9 N HN 0.486 nan 8.380 nan 0.000 0.484 10 I N 2.612 123.094 120.570 -0.148 0.000 2.404 10 I HA 0.294 4.464 4.170 0.000 0.000 0.293 10 I C -1.077 174.939 176.117 -0.168 0.000 0.992 10 I CA -0.416 60.881 61.300 -0.005 0.000 1.149 10 I CB 0.716 38.819 38.000 0.171 0.000 1.315 10 I HN 0.428 nan 8.210 nan 0.000 0.446 11 Y N 6.314 126.704 120.300 0.150 0.000 2.326 11 Y HA 0.541 5.091 4.550 0.000 0.000 0.331 11 Y C -0.519 175.434 175.900 0.087 0.000 0.962 11 Y CA -0.896 57.302 58.100 0.163 0.000 1.167 11 Y CB 1.626 40.168 38.460 0.137 0.000 1.148 11 Y HN 0.336 nan 8.280 nan 0.000 0.463 12 L N 5.521 126.872 121.223 0.214 0.000 2.287 12 L HA 0.508 4.848 4.340 0.000 0.000 0.280 12 L C -1.346 175.576 176.870 0.088 0.000 1.055 12 L CA -0.479 54.378 54.840 0.028 0.000 0.863 12 L CB -0.247 41.692 42.059 -0.199 0.000 1.245 12 L HN 0.522 nan 8.230 nan 0.000 0.432 13 L N 3.971 125.156 121.223 -0.063 0.000 2.454 13 L HA 0.473 4.813 4.340 0.000 0.000 0.256 13 L C 0.241 176.889 176.870 -0.370 0.000 1.136 13 L CA 0.019 54.589 54.840 -0.450 0.000 0.804 13 L CB 0.620 42.378 42.059 -0.502 0.000 1.181 13 L HN 0.531 nan 8.230 nan 0.000 0.469 14 K N 0.705 120.716 120.400 -0.649 0.000 2.572 14 K HA 0.461 4.781 4.320 0.000 0.000 0.244 14 K C -1.215 175.198 176.600 -0.312 0.000 0.965 14 K CA -0.075 56.058 56.287 -0.256 0.000 0.943 14 K CB 1.105 33.589 32.500 -0.027 0.000 1.154 14 K HN 0.463 nan 8.250 nan 0.000 0.447 15 S N 3.456 119.023 115.700 -0.221 0.000 2.653 15 S HA 0.516 4.987 4.470 0.000 0.000 0.272 15 S C 0.338 174.873 174.600 -0.109 0.000 1.221 15 S CA 0.429 58.508 58.200 -0.202 0.000 1.149 15 S CB 0.489 63.528 63.200 -0.270 0.000 1.029 15 S HN 1.059 nan 8.310 nan 0.000 0.481 16 G N 5.422 114.189 108.800 -0.055 0.000 2.583 16 G HA2 -0.365 3.596 3.960 0.000 0.000 0.292 16 G HA3 -0.365 3.596 3.960 0.000 0.000 0.292 16 G C 0.677 175.502 174.900 -0.126 0.000 1.203 16 G CA 0.561 45.623 45.100 -0.062 0.000 0.987 16 G HN 0.948 nan 8.290 nan 0.000 0.554 17 R N 0.462 120.823 120.500 -0.231 0.000 2.313 17 R HA 0.365 4.705 4.340 0.000 0.000 0.199 17 R C 0.983 177.142 176.300 -0.235 0.000 0.958 17 R CA 0.419 56.377 56.100 -0.237 0.000 1.047 17 R CB -0.268 29.832 30.300 -0.333 0.000 0.955 17 R HN 0.450 nan 8.270 nan 0.000 0.481 18 L N 1.118 122.195 121.223 -0.244 0.000 2.331 18 L HA 0.370 4.710 4.340 0.000 0.000 0.268 18 L C -0.529 176.240 176.870 -0.168 0.000 1.015 18 L CA -1.500 53.192 54.840 -0.246 0.000 0.807 18 L CB 1.574 43.518 42.059 -0.192 0.000 1.293 18 L HN 0.256 nan 8.230 nan 0.000 0.451 19 H N -1.941 117.087 119.070 -0.070 0.000 2.439 19 H HA 0.452 5.008 4.556 0.000 0.000 0.228 19 H C -2.863 172.407 175.328 -0.096 0.000 1.423 19 H CA -2.669 53.317 56.048 -0.103 0.000 1.386 19 H CB -0.264 29.444 29.762 -0.091 0.000 1.641 19 H HN 0.179 nan 8.280 nan 0.000 0.508 20 P HA 0.010 nan 4.420 nan 0.000 0.267 20 P C -0.317 176.993 177.300 0.016 0.000 1.200 20 P CA -0.260 62.837 63.100 -0.005 0.000 0.772 20 P CB 1.213 32.892 31.700 -0.035 0.000 0.855 21 V N 4.439 124.370 119.914 0.029 0.000 2.378 21 V HA 0.365 4.486 4.120 0.000 0.000 0.288 21 V C 0.113 176.247 176.094 0.066 0.000 1.016 21 V CA -0.381 61.932 62.300 0.021 0.000 0.840 21 V CB 0.871 32.676 31.823 -0.029 0.000 0.994 21 V HN 0.331 nan 8.190 nan 0.000 0.431 22 L N 4.947 126.247 121.223 0.129 0.000 2.333 22 L HA 0.841 5.181 4.340 0.000 0.000 0.269 22 L C -0.556 176.469 176.870 0.259 0.000 1.010 22 L CA -1.050 53.889 54.840 0.166 0.000 0.818 22 L CB 2.169 44.303 42.059 0.125 0.000 1.306 22 L HN 0.426 nan 8.230 nan 0.000 0.430 23 V N 1.092 121.137 119.914 0.218 0.000 2.789 23 V HA 0.495 4.615 4.120 0.000 0.000 0.311 23 V C -1.248 174.979 176.094 0.222 0.000 1.073 23 V CA -0.173 62.264 62.300 0.229 0.000 0.921 23 V CB 2.271 34.188 31.823 0.157 0.000 1.009 23 V HN 0.913 nan 8.190 nan 0.000 0.426 24 E N 5.643 125.995 120.200 0.253 0.000 2.244 24 E HA 0.494 4.844 4.350 0.000 0.000 0.260 24 E C -1.491 175.200 176.600 0.153 0.000 0.884 24 E CA -0.607 55.915 56.400 0.202 0.000 0.777 24 E CB 1.662 31.523 29.700 0.267 0.000 1.197 24 E HN 0.721 nan 8.360 nan 0.000 0.416 25 I N 2.980 123.618 120.570 0.115 0.000 2.336 25 I HA 0.250 4.420 4.170 0.000 0.000 0.292 25 I C -0.088 176.074 176.117 0.075 0.000 0.991 25 I CA -0.472 60.883 61.300 0.091 0.000 1.227 25 I CB 1.830 39.879 38.000 0.081 0.000 1.366 25 I HN 0.373 nan 8.210 nan 0.000 0.466 26 S N 3.542 119.282 115.700 0.066 0.000 2.549 26 S HA 0.640 5.110 4.470 0.000 0.000 0.297 26 S C -0.032 174.593 174.600 0.042 0.000 1.115 26 S CA -0.703 57.529 58.200 0.054 0.000 1.059 26 S CB 1.863 65.096 63.200 0.054 0.000 1.046 26 S HN 0.747 nan 8.310 nan 0.000 0.506 27 T N -1.577 112.998 114.554 0.035 0.000 2.924 27 T HA 0.405 4.755 4.350 0.000 0.000 0.291 27 T C 0.468 175.182 174.700 0.024 0.000 1.045 27 T CA -0.876 61.241 62.100 0.027 0.000 1.015 27 T CB 1.168 70.050 68.868 0.023 0.000 1.103 27 T HN 0.463 nan 8.240 nan 0.000 0.496 28 D N 0.441 120.853 120.400 0.020 0.000 2.182 28 D HA -0.155 4.485 4.640 0.000 0.000 0.201 28 D C 1.118 177.427 176.300 0.016 0.000 0.986 28 D CA 1.135 55.145 54.000 0.017 0.000 0.847 28 D CB -0.348 40.461 40.800 0.015 0.000 0.942 28 D HN 0.818 nan 8.370 nan 0.000 0.467 29 E N -0.610 119.599 120.200 0.016 0.000 2.445 29 E HA 0.280 4.631 4.350 0.000 0.000 0.189 29 E C 1.053 177.662 176.600 0.016 0.000 1.069 29 E CA 0.223 56.631 56.400 0.014 0.000 0.871 29 E CB 0.061 29.768 29.700 0.012 0.000 0.991 29 E HN 0.469 nan 8.360 nan 0.000 0.481 30 G N 1.473 110.285 108.800 0.019 0.000 2.179 30 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 30 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 30 G C 0.302 175.216 174.900 0.023 0.000 0.977 30 G CA -0.088 45.025 45.100 0.021 0.000 0.641 30 G HN 0.275 nan 8.290 nan 0.000 0.533 31 I N 2.652 123.236 120.570 0.022 0.000 2.396 31 I HA 0.392 4.562 4.170 0.000 0.000 0.289 31 I C 1.095 177.230 176.117 0.030 0.000 1.056 31 I CA 0.300 61.614 61.300 0.023 0.000 1.365 31 I CB 1.063 39.074 38.000 0.018 0.000 1.407 31 I HN 0.279 nan 8.210 nan 0.000 0.509 32 T N 2.282 116.856 114.554 0.034 0.000 2.925 32 T HA 0.766 5.116 4.350 0.000 0.000 0.285 32 T C -0.082 174.647 174.700 0.047 0.000 1.021 32 T CA -0.831 61.296 62.100 0.045 0.000 1.042 32 T CB 2.007 70.904 68.868 0.050 0.000 1.037 32 T HN 0.706 nan 8.240 nan 0.000 0.481 33 G N -0.202 108.634 108.800 0.060 0.000 2.542 33 G HA2 0.716 4.676 3.960 0.000 0.000 0.311 33 G HA3 0.716 4.676 3.960 0.000 0.000 0.311 33 G C -1.094 173.856 174.900 0.082 0.000 1.298 33 G CA -0.923 44.218 45.100 0.068 0.000 0.973 33 G HN 1.090 nan 8.290 nan 0.000 0.487 34 A N 0.275 123.144 122.820 0.081 0.000 2.355 34 A HA 1.022 5.342 4.320 0.000 0.000 0.324 34 A C 0.159 177.803 177.584 0.102 0.000 1.117 34 A CA -0.175 51.913 52.037 0.085 0.000 0.785 34 A CB 2.001 21.034 19.000 0.056 0.000 1.254 34 A HN 1.814 nan 8.150 nan 0.000 0.453 35 G N -0.228 108.639 108.800 0.112 0.000 2.704 35 G HA2 0.574 4.534 3.960 0.000 0.000 0.293 35 G HA3 0.574 4.534 3.960 0.000 0.000 0.293 35 G C -1.624 173.344 174.900 0.115 0.000 1.421 35 G CA -0.380 44.794 45.100 0.124 0.000 0.870 35 G HN 0.821 nan 8.290 nan 0.000 0.492 36 E N -0.014 120.254 120.200 0.114 0.000 2.246 36 E HA 0.612 4.962 4.350 0.000 0.000 0.266 36 E C -0.189 176.475 176.600 0.106 0.000 0.880 36 E CA -0.881 55.579 56.400 0.100 0.000 0.762 36 E CB 1.883 31.633 29.700 0.084 0.000 1.180 36 E HN 0.775 nan 8.360 nan 0.000 0.416 37 A N 2.756 125.628 122.820 0.086 0.000 2.363 37 A HA 0.464 4.784 4.320 0.000 0.000 0.270 37 A C 0.879 178.506 177.584 0.072 0.000 1.121 37 A CA 0.177 52.261 52.037 0.079 0.000 0.800 37 A CB 0.693 19.716 19.000 0.039 0.000 1.052 37 A HN 0.754 nan 8.150 nan 0.000 0.493 38 G N 1.530 110.387 108.800 0.096 0.000 3.340 38 G HA2 0.330 4.290 3.960 0.000 0.000 0.240 38 G HA3 0.330 4.290 3.960 0.000 0.000 0.240 38 G C 0.196 175.084 174.900 -0.019 0.000 1.327 38 G CA 0.022 45.182 45.100 0.100 0.000 1.170 38 G HN 0.554 nan 8.290 nan 0.000 0.520 39 I N 1.379 121.914 120.570 -0.059 0.000 2.802 39 I HA 0.267 4.438 4.170 0.000 0.000 0.307 39 I C 1.260 177.323 176.117 -0.091 0.000 1.232 39 I CA -0.854 60.359 61.300 -0.146 0.000 1.060 39 I CB 0.154 38.110 38.000 -0.072 0.000 1.866 39 I HN 0.149 nan 8.210 nan 0.000 0.568 40 A N 2.891 125.581 122.820 -0.217 0.000 2.238 40 A HA 0.192 4.512 4.320 0.000 0.000 0.210 40 A C 0.582 177.798 177.584 -0.613 0.000 1.179 40 A CA 0.590 52.482 52.037 -0.241 0.000 0.827 40 A CB -0.028 18.961 19.000 -0.019 0.000 0.856 40 A HN 0.523 nan 8.150 nan 0.000 0.488 41 Y N -4.579 115.501 120.300 -0.367 0.000 2.715 41 Y HA 0.664 5.214 4.550 0.000 0.000 0.331 41 Y C 0.602 176.499 175.900 -0.004 0.000 1.197 41 Y CA -1.359 56.561 58.100 -0.300 0.000 1.079 41 Y CB 0.189 38.583 38.460 -0.110 0.000 1.298 41 Y HN 0.886 nan 8.280 nan 0.000 0.477 42 G N -0.248 108.692 108.800 0.232 0.000 2.693 42 G HA2 -0.055 3.905 3.960 0.000 0.000 0.226 42 G HA3 -0.055 3.905 3.960 0.000 0.000 0.226 42 G C -1.701 173.308 174.900 0.182 0.000 1.354 42 G CA -0.503 44.707 45.100 0.183 0.000 0.873 42 G HN 1.156 nan 8.290 nan 0.000 0.562 43 V N 0.946 120.913 119.914 0.088 0.000 2.347 43 V HA 0.713 4.833 4.120 0.000 0.000 0.280 43 V C 1.164 177.240 176.094 -0.031 0.000 1.021 43 V CA 1.151 63.469 62.300 0.030 0.000 0.847 43 V CB 0.503 32.336 31.823 0.016 0.000 0.990 43 V HN 2.571 nan 8.190 nan 0.000 0.444 44 G N 3.300 112.038 108.800 -0.103 0.000 3.290 44 G HA2 -0.064 3.896 3.960 0.000 0.000 0.220 44 G HA3 -0.064 3.896 3.960 0.000 0.000 0.220 44 G C 0.902 175.679 174.900 -0.206 0.000 0.940 44 G CA 0.213 45.233 45.100 -0.135 0.000 0.884 44 G HN 0.986 nan 8.290 nan 0.000 0.649 45 G N 0.885 109.466 108.800 -0.365 0.000 2.469 45 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 45 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 45 G C 1.626 176.287 174.900 -0.397 0.000 1.150 45 G CA 2.447 47.289 45.100 -0.430 0.000 0.763 45 G HN 0.543 nan 8.290 nan 0.000 0.561 46 T N 1.279 115.597 114.554 -0.394 0.000 2.951 46 T HA 0.191 4.541 4.350 0.000 0.000 0.268 46 T C 2.752 177.234 174.700 -0.364 0.000 1.073 46 T CA 1.145 62.990 62.100 -0.426 0.000 1.134 46 T CB -0.170 68.563 68.868 -0.224 0.000 0.884 46 T HN 0.384 nan 8.240 nan 0.000 0.479 47 A N 1.566 124.242 122.820 -0.240 0.000 1.898 47 A HA 0.256 4.576 4.320 0.000 0.000 0.216 47 A C 2.644 180.113 177.584 -0.192 0.000 1.181 47 A CA 1.579 53.511 52.037 -0.175 0.000 0.620 47 A CB -1.049 17.866 19.000 -0.141 0.000 0.819 47 A HN 0.487 nan 8.150 nan 0.000 0.442 48 A N -0.010 122.684 122.820 -0.209 0.000 1.877 48 A HA 0.157 4.477 4.320 0.000 0.000 0.216 48 A C 2.512 179.968 177.584 -0.214 0.000 1.186 48 A CA 2.111 54.045 52.037 -0.171 0.000 0.620 48 A CB -1.048 17.872 19.000 -0.134 0.000 0.822 48 A HN 1.041 nan 8.150 nan 0.000 0.443 49 A N -0.129 122.450 122.820 -0.401 0.000 1.902 49 A HA 0.278 4.598 4.320 0.000 0.000 0.217 49 A C 1.784 179.128 177.584 -0.400 0.000 1.181 49 A CA 1.405 53.104 52.037 -0.564 0.000 0.623 49 A CB -1.464 16.762 19.000 -1.290 0.000 0.818 49 A HN 0.844 nan 8.150 nan 0.000 0.443 53 K N 1.878 122.358 120.400 0.134 0.000 2.026 53 K HA -0.185 4.135 4.320 0.000 0.000 0.208 53 K C 1.352 178.009 176.600 0.095 0.000 1.048 53 K CA 2.404 58.780 56.287 0.149 0.000 0.929 53 K CB 0.084 32.736 32.500 0.253 0.000 0.713 53 K HN 0.193 nan 8.250 nan 0.000 0.439 54 D N 0.926 121.379 120.400 0.090 0.000 2.117 54 D HA -0.155 4.485 4.640 0.000 0.000 0.197 54 D C 2.055 178.391 176.300 0.061 0.000 0.987 54 D CA 1.048 55.082 54.000 0.057 0.000 0.829 54 D CB -0.180 40.657 40.800 0.063 0.000 0.961 54 D HN 0.234 nan 8.370 nan 0.000 0.460 55 L N 0.603 121.902 121.223 0.126 0.000 2.046 55 L HA -0.151 4.189 4.340 0.000 0.000 0.208 55 L C 2.555 179.557 176.870 0.219 0.000 1.077 55 L CA 0.887 55.879 54.840 0.253 0.000 0.747 55 L CB -0.348 41.840 42.059 0.215 0.000 0.896 55 L HN -0.063 nan 8.230 nan 0.000 0.432 56 S N -0.263 115.517 115.700 0.135 0.000 2.356 56 S HA -0.206 4.264 4.470 0.000 0.000 0.223 56 S C 1.823 176.456 174.600 0.055 0.000 1.032 56 S CA 1.463 59.727 58.200 0.107 0.000 1.005 56 S CB -0.252 63.001 63.200 0.089 0.000 0.867 56 S HN 0.464 nan 8.310 nan 0.000 0.449 57 E N 0.364 120.573 120.200 0.015 0.000 2.204 57 E HA -0.138 4.212 4.350 0.000 0.000 0.194 57 E C 2.214 178.753 176.600 -0.101 0.000 0.989 57 E CA 0.814 57.195 56.400 -0.031 0.000 0.824 57 E CB -0.033 29.647 29.700 -0.034 0.000 0.756 57 E HN 0.168 nan 8.360 nan 0.000 0.477 58 R N -0.079 120.302 120.500 -0.199 0.000 2.128 58 R HA 0.017 4.357 4.340 0.000 0.000 0.211 58 R C 1.021 176.998 176.300 -0.538 0.000 1.067 58 R CA 1.121 56.937 56.100 -0.474 0.000 1.010 58 R CB 0.088 29.899 30.300 -0.815 0.000 0.922 58 R HN 0.084 nan 8.270 nan 0.000 0.457 59 F N -1.299 118.668 119.950 0.027 0.000 2.746 59 F HA 0.336 4.863 4.527 0.000 0.000 0.313 59 F C 1.304 177.125 175.800 0.034 0.000 1.095 59 F CA -0.153 57.867 58.000 0.034 0.000 1.224 59 F CB 0.424 39.448 39.000 0.041 0.000 1.060 59 F HN -0.130 nan 8.300 nan 0.000 0.584 60 L N -0.672 120.662 121.223 0.186 0.000 2.362 60 L HA 0.243 4.583 4.340 0.000 0.000 0.204 60 L C 0.271 177.190 176.870 0.080 0.000 1.060 60 L CA -0.043 54.874 54.840 0.129 0.000 0.827 60 L CB -0.085 42.045 42.059 0.119 0.000 1.027 60 L HN -0.160 nan 8.230 nan 0.000 0.474 61 I N 1.508 122.111 120.570 0.056 0.000 2.741 61 I HA 0.088 4.258 4.170 0.000 0.000 0.288 61 I C 1.403 177.540 176.117 0.033 0.000 1.192 61 I CA 1.271 62.593 61.300 0.037 0.000 1.426 61 I CB 0.029 38.041 38.000 0.020 0.000 1.367 61 I HN 0.367 nan 8.210 nan 0.000 0.563 62 G N 4.137 112.955 108.800 0.031 0.000 2.176 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 62 G C 0.520 175.439 174.900 0.032 0.000 0.979 62 G CA -0.184 44.932 45.100 0.027 0.000 0.641 62 G HN 0.533 nan 8.290 nan 0.000 0.530 63 K N 0.461 120.887 120.400 0.042 0.000 2.087 63 K HA 0.395 4.715 4.320 0.000 0.000 0.255 63 K C -0.629 175.991 176.600 0.034 0.000 0.988 63 K CA -0.702 55.612 56.287 0.045 0.000 0.915 63 K CB 0.839 33.379 32.500 0.065 0.000 1.043 63 K HN 0.090 nan 8.250 nan 0.000 0.457 64 D N 3.038 123.455 120.400 0.028 0.000 2.338 64 D HA 0.040 4.680 4.640 0.000 0.000 0.255 64 D C -1.495 174.809 176.300 0.006 0.000 1.237 64 D CA -2.073 51.937 54.000 0.015 0.000 0.883 64 D CB 1.016 41.824 40.800 0.013 0.000 1.087 64 D HN 0.200 nan 8.370 nan 0.000 0.485 65 P HA -0.121 nan 4.420 nan 0.000 0.230 65 P C 1.043 178.302 177.300 -0.069 0.000 1.158 65 P CA 0.503 63.589 63.100 -0.023 0.000 0.769 65 P CB 0.177 31.868 31.700 -0.013 0.000 0.807 66 S N 0.061 115.726 115.700 -0.059 0.000 2.453 66 S HA -0.043 4.427 4.470 0.000 0.000 0.231 66 S C 1.382 175.919 174.600 -0.105 0.000 1.005 66 S CA 0.090 58.237 58.200 -0.089 0.000 0.949 66 S CB -0.810 62.361 63.200 -0.048 0.000 0.774 66 S HN 0.148 nan 8.310 nan 0.000 0.510 67 R N 1.157 121.621 120.500 -0.061 0.000 4.138 67 R HA 0.418 4.759 4.340 0.000 0.000 0.206 67 R C 0.600 176.872 176.300 -0.046 0.000 1.667 67 R CA -0.163 55.913 56.100 -0.039 0.000 1.481 67 R CB -0.357 29.946 30.300 0.004 0.000 1.388 67 R HN 0.454 nan 8.270 nan 0.000 0.776 68 I N 0.551 121.040 120.570 -0.135 0.000 2.179 68 I HA -0.268 3.902 4.170 0.000 0.000 0.242 68 I C 1.904 178.041 176.117 0.034 0.000 1.088 68 I CA 1.163 62.380 61.300 -0.138 0.000 1.357 68 I CB -0.057 37.656 38.000 -0.479 0.000 1.051 68 I HN 0.386 nan 8.210 nan 0.000 0.409 69 E N 0.792 121.012 120.200 0.032 0.000 2.077 69 E HA -0.280 4.070 4.350 0.000 0.000 0.193 69 E C 1.985 178.676 176.600 0.153 0.000 0.989 69 E CA 1.341 57.801 56.400 0.099 0.000 0.800 69 E CB -0.272 29.461 29.700 0.055 0.000 0.746 69 E HN 0.572 nan 8.360 nan 0.000 0.452 70 E N 0.235 120.497 120.200 0.103 0.000 2.072 70 E HA -0.164 4.187 4.350 0.000 0.000 0.191 70 E C 2.036 178.710 176.600 0.122 0.000 0.985 70 E CA 0.422 56.887 56.400 0.109 0.000 0.801 70 E CB 0.092 29.838 29.700 0.077 0.000 0.750 70 E HN 0.017 nan 8.360 nan 0.000 0.452 71 L N 0.065 121.354 121.223 0.110 0.000 2.017 71 L HA -0.139 4.201 4.340 0.000 0.000 0.208 71 L C 2.004 178.930 176.870 0.092 0.000 1.073 71 L CA 1.719 56.612 54.840 0.088 0.000 0.745 71 L CB -1.271 40.836 42.059 0.080 0.000 0.894 71 L HN 0.395 nan 8.230 nan 0.000 0.432 72 W N -0.410 120.898 121.300 0.014 0.000 2.355 72 W HA -0.259 4.401 4.660 0.000 0.000 0.309 72 W C 3.065 179.618 176.519 0.057 0.000 1.206 72 W CA 2.240 59.617 57.345 0.053 0.000 1.284 72 W CB -0.279 29.238 29.460 0.095 0.000 1.145 72 W HN 0.150 nan 8.180 nan 0.000 0.502 73 S N -0.448 115.509 115.700 0.428 0.000 2.383 73 S HA -0.122 4.348 4.470 0.000 0.000 0.229 73 S C 1.133 175.787 174.600 0.090 0.000 1.030 73 S CA 1.603 59.989 58.200 0.312 0.000 1.002 73 S CB -0.880 62.459 63.200 0.231 0.000 0.829 73 S HN 0.139 nan 8.310 nan 0.000 0.467 77 D N 0.294 120.605 120.400 -0.149 0.000 2.144 77 D HA -0.087 4.553 4.640 0.000 0.000 0.199 77 D C 1.091 177.059 176.300 -0.552 0.000 0.984 77 D CA 2.045 55.810 54.000 -0.391 0.000 0.834 77 D CB -0.124 40.298 40.800 -0.630 0.000 0.955 77 D HN 0.557 nan 8.370 nan 0.000 0.465 78 H N -1.152 117.895 119.070 -0.038 0.000 2.592 78 H HA 0.256 4.812 4.556 0.000 0.000 0.279 78 H C 1.472 176.931 175.328 0.219 0.000 1.089 78 H CA 0.286 56.397 56.048 0.106 0.000 1.150 78 H CB 0.398 30.311 29.762 0.252 0.000 1.575 78 H HN 0.081 nan 8.280 nan 0.000 0.547 79 S N -0.632 115.141 115.700 0.122 0.000 2.501 79 S HA -0.038 4.432 4.470 0.000 0.000 0.220 79 S C 1.326 175.948 174.600 0.038 0.000 0.997 79 S CA 0.229 58.539 58.200 0.183 0.000 0.919 79 S CB -0.001 63.221 63.200 0.036 0.000 0.778 79 S HN 0.401 nan 8.310 nan 0.000 0.523 80 F N 0.235 119.998 119.950 -0.311 0.000 2.546 80 F HA -0.345 4.183 4.527 0.000 0.000 0.676 80 F C 0.613 176.006 175.800 -0.679 0.000 0.489 80 F CA 1.658 59.316 58.000 -0.570 0.000 0.816 80 F CB -1.675 36.826 39.000 -0.831 0.000 1.671 80 F HN 0.352 nan 8.300 nan 0.000 0.264 81 W N 0.807 122.096 121.300 -0.019 0.000 2.937 81 W HA 0.399 5.059 4.660 0.000 0.000 0.245 81 W C 2.175 178.508 176.519 -0.311 0.000 1.306 81 W CA 0.824 58.099 57.345 -0.116 0.000 1.470 81 W CB -0.657 28.784 29.460 -0.031 0.000 1.132 81 W HN 0.336 nan 8.180 nan 0.000 0.675 82 A N 0.606 123.211 122.820 -0.359 0.000 2.014 82 A HA -0.039 4.281 4.320 0.000 0.000 0.218 82 A C 1.149 178.471 177.584 -0.436 0.000 1.163 82 A CA 0.496 52.176 52.037 -0.594 0.000 0.652 82 A CB -0.354 18.162 19.000 -0.807 0.000 0.808 82 A HN 0.110 nan 8.150 nan 0.000 0.449 83 K N 0.900 120.966 120.400 -0.556 0.000 2.382 83 K HA 0.089 4.409 4.320 0.000 0.000 0.286 83 K C 0.105 176.668 176.600 -0.062 0.000 1.062 83 K CA 0.369 56.457 56.287 -0.330 0.000 1.000 83 K CB 0.031 32.280 32.500 -0.417 0.000 0.954 83 K HN 0.377 nan 8.250 nan 0.000 0.470 84 N N 0.988 119.777 118.700 0.148 0.000 2.776 84 N HA -0.144 4.596 4.740 0.000 0.000 0.249 84 N C -0.092 175.558 175.510 0.233 0.000 1.111 84 N CA 0.936 54.102 53.050 0.193 0.000 0.711 84 N CB -0.975 37.577 38.487 0.108 0.000 1.065 84 N HN 0.786 nan 8.380 nan 0.000 0.556 85 G N -1.515 107.482 108.800 0.328 0.000 2.667 85 G HA2 0.545 4.505 3.960 0.000 0.000 0.250 85 G HA3 0.545 4.505 3.960 0.000 0.000 0.250 85 G C 0.749 175.848 174.900 0.331 0.000 1.212 85 G CA -0.021 45.224 45.100 0.241 0.000 0.874 85 G HN 0.469 nan 8.290 nan 0.000 0.561 86 G N -1.445 107.394 108.800 0.066 0.000 2.971 86 G HA2 0.556 4.516 3.960 0.000 0.000 0.235 86 G HA3 0.556 4.516 3.960 0.000 0.000 0.235 86 G C 1.248 175.865 174.900 -0.472 0.000 1.351 86 G CA 0.526 45.542 45.100 -0.140 0.000 1.039 86 G HN 1.021 nan 8.290 nan 0.000 0.563 87 A N -0.715 121.607 122.820 -0.830 0.000 1.940 87 A HA -0.038 4.283 4.320 0.000 0.000 0.219 87 A C 2.287 179.694 177.584 -0.295 0.000 1.176 87 A CA 1.607 53.199 52.037 -0.741 0.000 0.631 87 A CB -0.464 18.294 19.000 -0.404 0.000 0.814 87 A HN 0.410 nan 8.150 nan 0.000 0.446 88 I N -0.730 119.703 120.570 -0.228 0.000 2.193 88 I HA -0.165 4.005 4.170 0.000 0.000 0.240 88 I C 2.426 178.445 176.117 -0.164 0.000 1.084 88 I CA 1.261 62.463 61.300 -0.163 0.000 1.365 88 I CB -1.309 36.600 38.000 -0.153 0.000 1.064 88 I HN 0.390 nan 8.210 nan 0.000 0.410 89 I N 1.058 121.490 120.570 -0.231 0.000 2.163 89 I HA -0.290 3.880 4.170 0.000 0.000 0.243 89 I C 2.291 178.179 176.117 -0.382 0.000 1.085 89 I CA 1.841 62.944 61.300 -0.328 0.000 1.347 89 I CB -0.547 37.170 38.000 -0.473 0.000 1.044 89 I HN 0.024 nan 8.210 nan 0.000 0.408 90 F N 0.175 120.073 119.950 -0.087 0.000 2.558 90 F HA 0.057 4.584 4.527 0.000 0.000 0.298 90 F C 2.360 178.179 175.800 0.032 0.000 1.119 90 F CA 0.658 58.651 58.000 -0.011 0.000 1.451 90 F CB -0.526 38.502 39.000 0.048 0.000 1.091 90 F HN 0.126 nan 8.300 nan 0.000 0.563 91 A N 0.153 123.035 122.820 0.104 0.000 1.970 91 A HA 0.071 4.391 4.320 0.000 0.000 0.216 91 A C 2.485 180.118 177.584 0.082 0.000 1.170 91 A CA 1.373 53.471 52.037 0.103 0.000 0.645 91 A CB -1.321 17.698 19.000 0.031 0.000 0.816 91 A HN 0.364 nan 8.150 nan 0.000 0.447 92 G N 0.238 109.052 108.800 0.024 0.000 2.404 92 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 92 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 92 G C 1.513 176.448 174.900 0.058 0.000 1.174 92 G CA 1.103 46.217 45.100 0.023 0.000 0.780 92 G HN 0.438 nan 8.290 nan 0.000 0.537 93 I N 1.061 121.653 120.570 0.036 0.000 2.286 93 I HA -0.170 4.000 4.170 0.000 0.000 0.248 93 I C 3.013 179.253 176.117 0.207 0.000 1.115 93 I CA 1.017 62.346 61.300 0.049 0.000 1.392 93 I CB -0.150 37.806 38.000 -0.074 0.000 1.065 93 I HN 0.105 nan 8.210 nan 0.000 0.418 94 S N 0.830 116.691 115.700 0.268 0.000 2.356 94 S HA -0.181 4.289 4.470 0.000 0.000 0.223 94 S C 2.288 177.038 174.600 0.251 0.000 1.032 94 S CA 1.393 59.781 58.200 0.313 0.000 1.005 94 S CB -0.406 62.970 63.200 0.294 0.000 0.867 94 S HN 0.549 nan 8.310 nan 0.000 0.449 95 A N 1.412 124.345 122.820 0.188 0.000 1.908 95 A HA -0.069 4.251 4.320 0.000 0.000 0.218 95 A C 2.095 179.782 177.584 0.170 0.000 1.181 95 A CA 1.272 53.407 52.037 0.162 0.000 0.627 95 A CB -0.746 18.329 19.000 0.124 0.000 0.818 95 A HN 0.479 nan 8.150 nan 0.000 0.445 96 I N -0.742 119.927 120.570 0.164 0.000 2.179 96 I HA -0.236 3.934 4.170 0.000 0.000 0.242 96 I C 2.677 178.909 176.117 0.191 0.000 1.088 96 I CA 1.663 63.057 61.300 0.156 0.000 1.357 96 I CB -0.356 37.723 38.000 0.131 0.000 1.051 96 I HN 0.467 nan 8.210 nan 0.000 0.409 97 E N 1.036 121.394 120.200 0.263 0.000 2.085 97 E HA -0.291 4.059 4.350 0.000 0.000 0.194 97 E C 2.120 178.948 176.600 0.380 0.000 0.994 97 E CA 1.717 58.326 56.400 0.349 0.000 0.801 97 E CB -0.071 29.943 29.700 0.524 0.000 0.743 97 E HN 0.557 nan 8.360 nan 0.000 0.453 98 Q N -0.143 119.861 119.800 0.340 0.000 2.096 98 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 98 Q C 2.195 178.348 176.000 0.255 0.000 0.982 98 Q CA 1.832 57.822 55.803 0.312 0.000 0.850 98 Q CB -0.239 28.630 28.738 0.218 0.000 0.901 98 Q HN 0.339 nan 8.270 nan 0.000 0.422 99 A N 0.566 123.500 122.820 0.190 0.000 1.933 99 A HA -0.144 4.176 4.320 0.000 0.000 0.218 99 A C 2.031 179.682 177.584 0.111 0.000 1.175 99 A CA 1.037 53.157 52.037 0.139 0.000 0.628 99 A CB -0.570 18.504 19.000 0.123 0.000 0.814 99 A HN 0.292 nan 8.150 nan 0.000 0.444 100 L N -2.796 118.481 121.223 0.091 0.000 2.056 100 L HA -0.188 4.152 4.340 0.000 0.000 0.207 100 L C 2.547 179.373 176.870 -0.074 0.000 1.078 100 L CA 1.187 56.012 54.840 -0.025 0.000 0.749 100 L CB -0.469 41.531 42.059 -0.098 0.000 0.901 100 L HN 0.601 nan 8.230 nan 0.000 0.433 101 W N 0.413 121.761 121.300 0.079 0.000 2.402 101 W HA -0.193 4.467 4.660 0.000 0.000 0.286 101 W C 2.365 178.881 176.519 -0.005 0.000 1.221 101 W CA 1.018 58.390 57.345 0.044 0.000 1.257 101 W CB -0.172 29.314 29.460 0.044 0.000 1.120 101 W HN 0.204 nan 8.180 nan 0.000 0.551 102 D N 0.399 120.925 120.400 0.210 0.000 2.117 102 D HA -0.186 4.454 4.640 0.000 0.000 0.197 102 D C 1.889 178.232 176.300 0.071 0.000 0.987 102 D CA 1.528 55.595 54.000 0.112 0.000 0.829 102 D CB -0.318 40.538 40.800 0.093 0.000 0.961 102 D HN 0.094 nan 8.370 nan 0.000 0.460 103 I N 0.084 120.687 120.570 0.056 0.000 2.226 103 I HA -0.230 3.940 4.170 0.000 0.000 0.245 103 I C 2.510 178.636 176.117 0.016 0.000 1.100 103 I CA 1.018 62.334 61.300 0.026 0.000 1.374 103 I CB -0.225 37.782 38.000 0.011 0.000 1.057 103 I HN 0.030 nan 8.210 nan 0.000 0.413 104 K N 0.973 121.377 120.400 0.008 0.000 2.057 104 K HA -0.156 4.164 4.320 0.000 0.000 0.207 104 K C 2.115 178.745 176.600 0.051 0.000 1.049 104 K CA 1.616 57.909 56.287 0.010 0.000 0.931 104 K CB -0.367 32.112 32.500 -0.036 0.000 0.714 104 K HN 0.379 nan 8.250 nan 0.000 0.440 105 G N 1.054 109.900 108.800 0.076 0.000 2.422 105 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 105 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 105 G C 1.290 176.190 174.900 -0.001 0.000 1.146 105 G CA 0.686 45.801 45.100 0.026 0.000 0.769 105 G HN 0.280 nan 8.290 nan 0.000 0.547 106 K N -0.525 119.879 120.400 0.008 0.000 2.097 106 K HA -0.033 4.287 4.320 0.000 0.000 0.205 106 K C 2.569 179.171 176.600 0.004 0.000 1.050 106 K CA 0.936 57.224 56.287 0.002 0.000 0.938 106 K CB -0.288 32.218 32.500 0.009 0.000 0.718 106 K HN 0.303 nan 8.250 nan 0.000 0.442 107 C N 0.750 120.055 119.300 0.008 0.000 2.440 107 C HA -0.028 4.432 4.460 0.000 0.000 0.278 107 C C 2.269 177.264 174.990 0.007 0.000 1.295 107 C CA 0.574 59.596 59.018 0.007 0.000 1.738 107 C CB -0.590 27.154 27.740 0.006 0.000 1.987 107 C HN 0.410 nan 8.230 nan 0.000 0.492 108 L N 0.191 121.420 121.223 0.010 0.000 2.509 108 L HA 0.190 4.530 4.340 0.000 0.000 0.222 108 L C 1.834 178.702 176.870 -0.002 0.000 1.123 108 L CA 0.988 55.833 54.840 0.010 0.000 0.856 108 L CB -0.684 41.388 42.059 0.022 0.000 0.985 108 L HN 0.522 nan 8.230 nan 0.000 0.456 109 G N 1.319 110.113 108.800 -0.010 0.000 2.160 109 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 109 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 109 G C 0.053 174.929 174.900 -0.040 0.000 1.022 109 G CA 0.321 45.409 45.100 -0.020 0.000 0.741 109 G HN 0.315 nan 8.290 nan 0.000 0.508 110 V N -4.610 115.267 119.914 -0.062 0.000 3.159 110 V HA 0.935 5.055 4.120 0.000 0.000 0.308 110 V C -2.637 173.335 176.094 -0.202 0.000 1.190 110 V CA -2.876 59.354 62.300 -0.117 0.000 1.037 110 V CB 2.128 33.891 31.823 -0.099 0.000 1.060 110 V HN 0.017 nan 8.190 nan 0.000 0.437 111 P HA 0.266 nan 4.420 nan 0.000 0.272 111 P C 1.032 178.000 177.300 -0.552 0.000 1.230 111 P CA -0.031 62.725 63.100 -0.574 0.000 0.788 111 P CB 0.868 31.849 31.700 -1.199 0.000 0.949 112 V N 1.519 121.151 119.914 -0.469 0.000 2.392 112 V HA -0.276 3.844 4.120 0.000 0.000 0.249 112 V C 1.975 177.674 176.094 -0.657 0.000 1.059 112 V CA 2.085 64.080 62.300 -0.508 0.000 1.051 112 V CB -1.764 29.717 31.823 -0.569 0.000 0.658 112 V HN 0.626 nan 8.190 nan 0.000 0.455 113 Y N 0.403 120.458 120.300 -0.409 0.000 2.403 113 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 113 Y C 2.173 177.996 175.900 -0.128 0.000 1.143 113 Y CA 0.943 58.867 58.100 -0.294 0.000 1.257 113 Y CB -0.838 37.515 38.460 -0.179 0.000 0.984 113 Y HN 0.197 nan 8.280 nan 0.000 0.550 114 E N 1.098 121.212 120.200 -0.143 0.000 2.107 114 E HA -0.055 4.295 4.350 0.000 0.000 0.191 114 E C 2.176 178.799 176.600 0.039 0.000 0.982 114 E CA 0.981 57.382 56.400 0.001 0.000 0.809 114 E CB -0.311 29.334 29.700 -0.092 0.000 0.756 114 E HN 0.605 nan 8.360 nan 0.000 0.459 115 L N -0.322 120.903 121.223 0.004 0.000 2.141 115 L HA -0.085 4.255 4.340 0.000 0.000 0.209 115 L C 1.958 178.990 176.870 0.271 0.000 1.094 115 L CA 0.602 55.525 54.840 0.138 0.000 0.763 115 L CB -0.342 41.838 42.059 0.203 0.000 0.908 115 L HN 0.021 nan 8.230 nan 0.000 0.437 116 F N 0.408 120.310 119.950 -0.080 0.000 2.802 116 F HA 0.178 4.705 4.527 0.000 0.000 0.300 116 F C 1.704 177.476 175.800 -0.047 0.000 1.168 116 F CA 0.506 58.437 58.000 -0.114 0.000 1.433 116 F CB -0.511 38.388 39.000 -0.169 0.000 1.115 116 F HN 0.204 nan 8.300 nan 0.000 0.582 117 G N -0.866 108.037 108.800 0.172 0.000 2.151 117 G HA2 0.237 4.197 3.960 0.000 0.000 0.140 117 G HA3 0.237 4.197 3.960 0.000 0.000 0.140 117 G C 0.536 175.493 174.900 0.095 0.000 1.020 117 G CA -0.074 45.086 45.100 0.100 0.000 0.688 117 G HN 0.925 nan 8.290 nan 0.000 0.500 118 G N -0.282 108.600 108.800 0.136 0.000 2.781 118 G HA2 0.298 4.258 3.960 0.000 0.000 0.683 118 G HA3 0.298 4.258 3.960 0.000 0.000 0.683 118 G C 0.016 174.977 174.900 0.101 0.000 1.390 118 G CA 0.388 45.575 45.100 0.145 0.000 0.850 118 G HN 1.603 nan 8.290 nan 0.000 0.557 119 K N -0.776 119.640 120.400 0.026 0.000 2.090 119 K HA 0.777 5.097 4.320 0.000 0.000 0.250 119 K C 0.899 177.433 176.600 -0.109 0.000 1.004 119 K CA -0.615 55.567 56.287 -0.175 0.000 0.919 119 K CB 1.966 34.184 32.500 -0.470 0.000 1.045 119 K HN 0.604 nan 8.250 nan 0.000 0.471 120 I N -0.413 120.077 120.570 -0.133 0.000 4.403 120 I HA 0.060 4.230 4.170 0.000 0.000 0.331 120 I C -0.389 175.674 176.117 -0.089 0.000 1.327 120 I CA -0.495 60.758 61.300 -0.079 0.000 1.175 120 I CB 0.391 38.362 38.000 -0.047 0.000 1.165 120 I HN 0.757 nan 8.210 nan 0.000 0.413 121 R N -0.920 119.491 120.500 -0.148 0.000 2.707 121 R HA 0.348 4.688 4.340 0.000 0.000 0.272 121 R C -0.950 175.240 176.300 -0.182 0.000 1.011 121 R CA -0.740 55.280 56.100 -0.132 0.000 0.893 121 R CB 0.934 31.169 30.300 -0.107 0.000 1.233 121 R HN -0.203 nan 8.270 nan 0.000 0.464 122 D N 0.668 120.987 120.400 -0.135 0.000 2.367 122 D HA 0.061 4.702 4.640 0.000 0.000 0.207 122 D C 0.049 176.281 176.300 -0.112 0.000 1.034 122 D CA 0.588 54.507 54.000 -0.134 0.000 0.861 122 D CB 0.575 41.316 40.800 -0.098 0.000 0.943 122 D HN 0.502 nan 8.370 nan 0.000 0.515 123 R N -0.415 120.033 120.500 -0.087 0.000 2.692 123 R HA 0.553 4.893 4.340 0.000 0.000 0.269 123 R C -1.188 175.146 176.300 0.056 0.000 1.030 123 R CA -0.932 55.156 56.100 -0.019 0.000 0.882 123 R CB 1.543 31.832 30.300 -0.017 0.000 1.250 123 R HN -0.159 nan 8.270 nan 0.000 0.465 124 V N -1.563 118.441 119.914 0.149 0.000 2.789 124 V HA 0.645 4.765 4.120 0.000 0.000 0.311 124 V C -0.215 176.088 176.094 0.348 0.000 1.073 124 V CA -1.230 61.212 62.300 0.236 0.000 0.921 124 V CB 1.878 33.695 31.823 -0.010 0.000 1.009 124 V HN 0.892 nan 8.190 nan 0.000 0.426 125 R N 2.181 122.870 120.500 0.315 0.000 2.539 125 R HA 0.778 5.118 4.340 0.000 0.000 0.275 125 R C -0.118 176.266 176.300 0.141 0.000 1.077 125 R CA 0.476 56.495 56.100 -0.136 0.000 1.097 125 R CB 1.243 31.457 30.300 -0.144 0.000 1.018 125 R HN 1.248 nan 8.270 nan 0.000 0.483 126 A N 2.798 125.655 122.820 0.060 0.000 2.469 126 A HA 0.498 4.818 4.320 0.000 0.000 0.299 126 A C -1.684 176.063 177.584 0.272 0.000 1.098 126 A CA -0.780 51.420 52.037 0.271 0.000 0.737 126 A CB 1.031 20.333 19.000 0.503 0.000 1.312 126 A HN 0.730 nan 8.150 nan 0.000 0.414 127 Y N -0.600 119.820 120.300 0.201 0.000 2.457 127 Y HA 0.811 5.362 4.550 0.000 0.000 0.333 127 Y C 0.098 175.965 175.900 -0.055 0.000 1.119 127 Y CA -1.290 56.858 58.100 0.080 0.000 1.143 127 Y CB 1.120 39.592 38.460 0.020 0.000 1.230 127 Y HN 0.855 nan 8.280 nan 0.000 0.469 128 A N 3.093 125.875 122.820 -0.063 0.000 2.301 128 A HA 0.542 4.862 4.320 0.000 0.000 0.312 128 A C -0.729 176.951 177.584 0.160 0.000 1.182 128 A CA -0.610 51.205 52.037 -0.369 0.000 0.826 128 A CB 0.353 18.779 19.000 -0.956 0.000 1.134 128 A HN 0.824 nan 8.150 nan 0.000 0.501 129 N N 0.006 118.653 118.700 -0.088 0.000 2.312 129 N HA 0.552 5.292 4.740 0.000 0.000 0.296 129 N C 0.675 176.052 175.510 -0.221 0.000 1.193 129 N CA 0.585 53.590 53.050 -0.074 0.000 0.773 129 N CB 1.814 39.925 38.487 -0.628 0.000 1.435 129 N HN 1.391 nan 8.380 nan 0.000 0.484 130 G N 1.019 109.627 108.800 -0.320 0.000 2.168 130 G HA2 -0.231 3.729 3.960 0.000 0.000 0.263 130 G HA3 -0.231 3.729 3.960 0.000 0.000 0.263 130 G C 0.977 175.397 174.900 -0.800 0.000 0.977 130 G CA 0.792 45.510 45.100 -0.636 0.000 0.659 130 G HN 0.731 nan 8.290 nan 0.000 0.533 131 W N 0.395 121.373 121.300 -0.536 0.000 2.595 131 W HA 0.067 4.728 4.660 0.000 0.000 0.257 131 W C 1.738 178.088 176.519 -0.282 0.000 1.267 131 W CA 1.068 58.231 57.345 -0.302 0.000 1.300 131 W CB -1.144 28.218 29.460 -0.163 0.000 1.120 131 W HN 0.606 nan 8.180 nan 0.000 0.618 132 Y N 0.985 120.805 120.300 -0.800 0.000 2.509 132 Y HA 0.356 4.906 4.550 0.000 0.000 0.293 132 Y C 2.071 177.725 175.900 -0.409 0.000 1.133 132 Y CA -0.002 57.642 58.100 -0.759 0.000 1.283 132 Y CB -1.423 36.410 38.460 -1.043 0.000 1.001 132 Y HN 0.068 nan 8.280 nan 0.000 0.555 133 G N 1.490 110.022 108.800 -0.446 0.000 2.672 133 G HA2 -0.420 3.540 3.960 0.000 0.000 0.332 133 G HA3 -0.420 3.540 3.960 0.000 0.000 0.332 133 G C 1.164 176.023 174.900 -0.068 0.000 1.213 133 G CA 1.427 46.411 45.100 -0.193 0.000 0.980 133 G HN 1.159 nan 8.290 nan 0.000 0.548 134 A N 0.571 123.334 122.820 -0.096 0.000 2.465 134 A HA 0.799 5.120 4.320 0.000 0.000 0.255 134 A C 1.276 178.769 177.584 -0.151 0.000 1.274 134 A CA 1.356 53.342 52.037 -0.084 0.000 0.920 134 A CB -0.420 18.544 19.000 -0.061 0.000 1.033 134 A HN 2.362 nan 8.150 nan 0.000 0.516 135 A N 0.056 122.693 122.820 -0.304 0.000 2.561 135 A HA 0.289 4.609 4.320 0.000 0.000 0.234 135 A C 0.839 178.202 177.584 -0.369 0.000 1.055 135 A CA 1.063 52.812 52.037 -0.481 0.000 0.756 135 A CB 0.144 18.531 19.000 -1.021 0.000 0.986 135 A HN 0.447 nan 8.150 nan 0.000 0.505 136 D N -0.390 119.951 120.400 -0.098 0.000 2.871 136 D HA 0.040 4.680 4.640 0.000 0.000 0.291 136 D C 0.963 177.414 176.300 0.252 0.000 1.150 136 D CA 1.211 55.284 54.000 0.122 0.000 0.999 136 D CB 0.002 40.836 40.800 0.058 0.000 1.452 136 D HN 0.690 nan 8.370 nan 0.000 0.465 137 T N -0.932 113.723 114.554 0.168 0.000 2.882 137 T HA 0.355 4.705 4.350 0.000 0.000 0.287 137 T C -1.828 173.029 174.700 0.263 0.000 1.014 137 T CA -1.272 60.932 62.100 0.174 0.000 1.049 137 T CB 1.578 70.506 68.868 0.100 0.000 1.001 137 T HN -0.204 nan 8.240 nan 0.000 0.525 138 P HA -0.097 nan 4.420 nan 0.000 0.217 138 P C 1.071 178.474 177.300 0.172 0.000 1.148 138 P CA 1.111 64.313 63.100 0.170 0.000 0.828 138 P CB 0.021 31.767 31.700 0.076 0.000 0.783 139 D N -0.286 120.189 120.400 0.125 0.000 2.117 139 D HA -0.166 4.474 4.640 0.000 0.000 0.198 139 D C 1.754 178.111 176.300 0.094 0.000 0.982 139 D CA 1.236 55.291 54.000 0.090 0.000 0.828 139 D CB -0.338 40.498 40.800 0.061 0.000 0.967 139 D HN 0.164 nan 8.370 nan 0.000 0.464 140 E N -1.069 119.183 120.200 0.086 0.000 2.110 140 E HA -0.147 4.203 4.350 0.000 0.000 0.193 140 E C 2.013 178.620 176.600 0.013 0.000 0.988 140 E CA 0.617 57.028 56.400 0.018 0.000 0.804 140 E CB -0.221 29.451 29.700 -0.048 0.000 0.745 140 E HN 0.354 nan 8.360 nan 0.000 0.458 141 F N 1.067 121.048 119.950 0.050 0.000 2.102 141 F HA -0.166 4.361 4.527 0.000 0.000 0.298 141 F C 2.467 178.331 175.800 0.107 0.000 1.105 141 F CA 1.217 59.260 58.000 0.071 0.000 1.239 141 F CB -0.455 38.545 39.000 -0.000 0.000 0.991 141 F HN -0.005 nan 8.300 nan 0.000 0.474 142 A N -0.044 122.916 122.820 0.232 0.000 1.902 142 A HA -0.190 4.131 4.320 0.000 0.000 0.217 142 A C 2.327 179.966 177.584 0.091 0.000 1.181 142 A CA 1.494 53.603 52.037 0.120 0.000 0.623 142 A CB -0.590 18.453 19.000 0.071 0.000 0.818 142 A HN 0.263 nan 8.150 nan 0.000 0.443 143 R N -0.766 119.786 120.500 0.087 0.000 2.148 143 R HA -0.026 4.314 4.340 0.000 0.000 0.227 143 R C 2.248 178.596 176.300 0.080 0.000 1.103 143 R CA 1.041 57.177 56.100 0.060 0.000 0.983 143 R CB -0.388 29.937 30.300 0.041 0.000 0.874 143 R HN 0.521 nan 8.270 nan 0.000 0.451 144 A N 0.988 123.894 122.820 0.144 0.000 2.119 144 A HA -0.065 4.255 4.320 0.000 0.000 0.217 144 A C 2.199 179.938 177.584 0.259 0.000 1.153 144 A CA 1.036 53.211 52.037 0.230 0.000 0.692 144 A CB -0.338 18.829 19.000 0.279 0.000 0.799 144 A HN 0.239 nan 8.150 nan 0.000 0.458 145 V N -2.034 117.936 119.914 0.093 0.000 2.809 145 V HA -0.210 3.910 4.120 0.000 0.000 0.256 145 V C 1.724 177.721 176.094 -0.162 0.000 1.080 145 V CA 1.967 64.121 62.300 -0.243 0.000 1.102 145 V CB -0.959 30.694 31.823 -0.284 0.000 0.705 145 V HN 0.621 nan 8.190 nan 0.000 0.475 146 E N 1.202 121.370 120.200 -0.052 0.000 2.033 146 E HA -0.294 4.056 4.350 0.000 0.000 0.199 146 E C 2.341 178.926 176.600 -0.024 0.000 1.011 146 E CA 1.943 58.322 56.400 -0.035 0.000 0.815 146 E CB -0.368 29.328 29.700 -0.006 0.000 0.755 146 E HN 0.655 nan 8.360 nan 0.000 0.451 147 R N 0.947 121.452 120.500 0.009 0.000 2.097 147 R HA -0.144 4.196 4.340 0.000 0.000 0.236 147 R C -0.495 175.830 176.300 0.042 0.000 1.135 147 R CA 2.382 58.502 56.100 0.033 0.000 0.934 147 R CB -1.087 29.252 30.300 0.063 0.000 0.846 147 R HN 0.157 nan 8.270 nan 0.000 0.431 148 P HA -0.185 nan 4.420 nan 0.000 0.215 148 P C 1.386 178.747 177.300 0.103 0.000 1.153 148 P CA 1.535 64.684 63.100 0.080 0.000 0.853 148 P CB -0.171 31.411 31.700 -0.197 0.000 0.788 149 L N -0.698 120.500 121.223 -0.042 0.000 2.141 149 L HA -0.107 4.233 4.340 0.000 0.000 0.209 149 L C 2.700 179.554 176.870 -0.027 0.000 1.094 149 L CA 1.530 56.343 54.840 -0.045 0.000 0.763 149 L CB -0.757 41.246 42.059 -0.093 0.000 0.908 149 L HN -0.008 nan 8.230 nan 0.000 0.437 150 K N 0.238 120.628 120.400 -0.017 0.000 2.103 150 K HA -0.134 4.186 4.320 0.000 0.000 0.204 150 K C 1.669 178.252 176.600 -0.028 0.000 1.052 150 K CA 0.992 57.267 56.287 -0.020 0.000 0.945 150 K CB 0.018 32.512 32.500 -0.009 0.000 0.722 150 K HN 0.309 nan 8.250 nan 0.000 0.443 151 E N -0.504 119.693 120.200 -0.006 0.000 2.516 151 E HA -0.044 4.306 4.350 0.000 0.000 0.199 151 E C 0.747 177.223 176.600 -0.208 0.000 1.069 151 E CA 0.365 56.732 56.400 -0.055 0.000 0.876 151 E CB 0.245 29.973 29.700 0.047 0.000 0.843 151 E HN 0.531 nan 8.360 nan 0.000 0.530 152 G N 0.348 109.047 108.800 -0.169 0.000 2.195 152 G HA2 -0.271 3.689 3.960 0.000 0.000 0.224 152 G HA3 -0.271 3.689 3.960 0.000 0.000 0.224 152 G C -0.188 174.547 174.900 -0.276 0.000 0.990 152 G CA -0.366 44.595 45.100 -0.232 0.000 0.639 152 G HN 0.218 nan 8.290 nan 0.000 0.514 153 Y N 0.888 121.124 120.300 -0.108 0.000 2.526 153 Y HA 0.411 4.962 4.550 0.000 0.000 0.330 153 Y C 1.689 177.519 175.900 -0.117 0.000 1.156 153 Y CA 1.149 59.178 58.100 -0.118 0.000 1.419 153 Y CB 1.388 39.784 38.460 -0.105 0.000 1.250 153 Y HN 0.129 nan 8.280 nan 0.000 0.540 154 G N 1.336 110.159 108.800 0.039 0.000 3.277 154 G HA2 0.501 4.462 3.960 0.000 0.000 0.243 154 G HA3 0.501 4.462 3.960 0.000 0.000 0.243 154 G C -0.156 174.742 174.900 -0.003 0.000 1.107 154 G CA 0.434 45.530 45.100 -0.007 0.000 0.771 154 G HN 0.762 nan 8.290 nan 0.000 0.544 155 A N 0.039 122.880 122.820 0.036 0.000 2.574 155 A HA 0.817 5.137 4.320 0.000 0.000 0.297 155 A C -1.534 176.052 177.584 0.003 0.000 1.062 155 A CA -0.495 51.547 52.037 0.008 0.000 0.686 155 A CB 1.355 20.387 19.000 0.053 0.000 1.285 155 A HN 0.213 nan 8.150 nan 0.000 0.403 156 L N 0.909 122.102 121.223 -0.050 0.000 2.445 156 L HA 0.655 4.995 4.340 0.000 0.000 0.262 156 L C -0.358 176.631 176.870 0.198 0.000 0.974 156 L CA -0.604 54.252 54.840 0.026 0.000 0.822 156 L CB 2.514 44.411 42.059 -0.271 0.000 1.339 156 L HN 0.805 nan 8.230 nan 0.000 0.409 157 K N 2.413 123.068 120.400 0.424 0.000 2.318 157 K HA 0.829 5.149 4.320 0.000 0.000 0.249 157 K C -1.551 175.410 176.600 0.601 0.000 0.942 157 K CA -0.466 55.953 56.287 0.220 0.000 0.808 157 K CB 2.041 34.445 32.500 -0.159 0.000 1.189 157 K HN 0.511 nan 8.250 nan 0.000 0.428 158 F N -0.408 119.515 119.950 -0.045 0.000 2.779 158 F HA 0.447 4.974 4.527 0.000 0.000 0.316 158 F C -1.832 173.707 175.800 -0.435 0.000 1.164 158 F CA -1.310 56.583 58.000 -0.179 0.000 0.924 158 F CB 0.876 39.839 39.000 -0.061 0.000 1.348 158 F HN 0.255 nan 8.300 nan 0.000 0.467 159 Y N 1.618 121.754 120.300 -0.272 0.000 2.712 159 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 159 Y C -1.965 173.826 175.900 -0.182 0.000 0.995 159 Y CA -2.671 55.300 58.100 -0.216 0.000 1.283 159 Y CB 0.527 38.939 38.460 -0.080 0.000 1.092 159 Y HN 0.368 nan 8.280 nan 0.000 0.519 160 P HA -0.155 nan 4.420 nan 0.000 0.219 160 P C 0.806 178.047 177.300 -0.098 0.000 1.146 160 P CA 1.422 64.453 63.100 -0.116 0.000 0.808 160 P CB 0.590 32.256 31.700 -0.056 0.000 0.779 161 L N -1.908 119.260 121.223 -0.092 0.000 2.567 161 L HA 0.268 4.608 4.340 0.000 0.000 0.225 161 L C 1.471 178.328 176.870 -0.023 0.000 1.119 161 L CA -0.274 54.504 54.840 -0.104 0.000 0.871 161 L CB -0.441 41.532 42.059 -0.143 0.000 1.036 161 L HN -0.134 nan 8.230 nan 0.000 0.459 162 A N -0.092 122.740 122.820 0.019 0.000 2.286 162 A HA 0.591 4.911 4.320 0.000 0.000 0.286 162 A C -0.111 177.453 177.584 -0.033 0.000 1.097 162 A CA -0.320 51.689 52.037 -0.046 0.000 0.821 162 A CB 0.847 19.757 19.000 -0.150 0.000 1.076 162 A HN 0.086 nan 8.150 nan 0.000 0.490 170 Q N 1.684 121.290 119.800 -0.324 0.000 2.325 170 Q HA 0.473 4.813 4.340 0.000 0.000 0.262 170 Q C -0.980 174.815 176.000 -0.341 0.000 0.968 170 Q CA -0.510 55.143 55.803 -0.250 0.000 0.877 170 Q CB 1.313 29.986 28.738 -0.108 0.000 1.253 170 Q HN 0.583 nan 8.270 nan 0.000 0.448 171 H N 0.448 119.506 119.070 -0.020 0.000 2.423 171 H HA 0.313 4.869 4.556 0.000 0.000 0.309 171 H C -0.205 175.118 175.328 -0.008 0.000 1.584 171 H CA -0.630 55.411 56.048 -0.011 0.000 1.504 171 H CB 0.498 30.263 29.762 0.005 0.000 1.740 171 H HN 0.341 nan 8.280 nan 0.000 0.744 172 V N 1.073 121.072 119.914 0.142 0.000 2.673 172 V HA -0.004 4.116 4.120 0.000 0.000 0.303 172 V C 0.324 176.448 176.094 0.050 0.000 1.046 172 V CA 0.389 62.724 62.300 0.058 0.000 1.126 172 V CB 0.711 32.552 31.823 0.030 0.000 0.934 172 V HN 0.664 nan 8.190 nan 0.000 0.487 173 T N 6.341 120.911 114.554 0.026 0.000 2.767 173 T HA 0.373 4.723 4.350 0.000 0.000 0.288 173 T C 0.620 175.330 174.700 0.017 0.000 0.963 173 T CA -0.448 61.666 62.100 0.024 0.000 1.019 173 T CB 0.328 69.205 68.868 0.015 0.000 0.923 173 T HN 0.713 nan 8.240 nan 0.000 0.468 174 R N 2.568 123.080 120.500 0.021 0.000 3.405 174 R HA -0.218 4.122 4.340 0.000 0.000 0.258 174 R C 0.313 176.620 176.300 0.011 0.000 1.030 174 R CA 0.327 56.436 56.100 0.016 0.000 0.691 174 R CB -1.507 28.799 30.300 0.011 0.000 1.093 174 R HN 0.734 nan 8.270 nan 0.000 0.448 175 R N -1.704 118.803 120.500 0.012 0.000 3.722 175 R HA -0.227 4.113 4.340 0.000 0.000 0.284 175 R C -0.350 175.947 176.300 -0.005 0.000 1.165 175 R CA 1.296 57.399 56.100 0.004 0.000 0.779 175 R CB -1.303 29.002 30.300 0.007 0.000 1.179 175 R HN 0.362 nan 8.270 nan 0.000 0.491 179 A N 0.629 123.453 122.820 0.005 0.000 2.019 179 A HA 0.032 4.352 4.320 0.000 0.000 0.219 179 A C 1.661 179.258 177.584 0.021 0.000 1.164 179 A CA 2.004 54.048 52.037 0.012 0.000 0.644 179 A CB -1.071 17.936 19.000 0.012 0.000 0.805 179 A HN 0.876 nan 8.150 nan 0.000 0.449 180 E N 0.274 120.486 120.200 0.020 0.000 2.072 180 E HA 0.050 4.400 4.350 0.000 0.000 0.190 180 E C 2.167 178.786 176.600 0.032 0.000 0.982 180 E CA 1.214 57.632 56.400 0.029 0.000 0.803 180 E CB -0.478 29.237 29.700 0.025 0.000 0.755 180 E HN 0.551 nan 8.360 nan 0.000 0.453 181 A N 0.829 123.658 122.820 0.016 0.000 1.930 181 A HA -0.106 4.214 4.320 0.000 0.000 0.217 181 A C 2.217 179.798 177.584 -0.005 0.000 1.175 181 A CA 0.996 53.036 52.037 0.005 0.000 0.627 181 A CB -0.591 18.401 19.000 -0.012 0.000 0.815 181 A HN 0.184 nan 8.150 nan 0.000 0.443 182 I N -0.633 119.933 120.570 -0.007 0.000 2.315 182 I HA -0.201 3.970 4.170 0.000 0.000 0.248 182 I C 2.506 178.691 176.117 0.113 0.000 1.117 182 I CA 1.698 62.993 61.300 -0.009 0.000 1.404 182 I CB -0.256 37.743 38.000 -0.001 0.000 1.071 182 I HN 0.427 nan 8.210 nan 0.000 0.419 183 E N 1.756 122.022 120.200 0.110 0.000 2.072 183 E HA -0.198 4.153 4.350 0.000 0.000 0.191 183 E C 2.219 178.937 176.600 0.196 0.000 0.985 183 E CA 1.211 57.709 56.400 0.164 0.000 0.801 183 E CB -0.330 29.433 29.700 0.105 0.000 0.750 183 E HN 0.403 nan 8.360 nan 0.000 0.452 184 L N -0.137 121.158 121.223 0.119 0.000 2.042 184 L HA -0.193 4.147 4.340 0.000 0.000 0.210 184 L C 2.318 179.244 176.870 0.094 0.000 1.076 184 L CA 1.541 56.438 54.840 0.096 0.000 0.749 184 L CB -0.585 41.513 42.059 0.065 0.000 0.893 184 L HN 0.339 nan 8.230 nan 0.000 0.432 185 A N -0.594 122.283 122.820 0.094 0.000 1.892 185 A HA -0.350 3.970 4.320 0.000 0.000 0.218 185 A C 2.132 179.897 177.584 0.302 0.000 1.188 185 A CA 2.114 54.210 52.037 0.098 0.000 0.631 185 A CB -1.208 17.729 19.000 -0.105 0.000 0.822 185 A HN 0.641 nan 8.150 nan 0.000 0.447 186 Y N 0.438 120.937 120.300 0.333 0.000 2.181 186 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 186 Y C 2.405 178.362 175.900 0.095 0.000 1.146 186 Y CA 1.993 60.230 58.100 0.229 0.000 1.164 186 Y CB -0.130 38.424 38.460 0.156 0.000 0.982 186 Y HN 0.168 nan 8.280 nan 0.000 0.515 187 R N 0.552 121.055 120.500 0.004 0.000 2.115 187 R HA -0.079 4.261 4.340 0.000 0.000 0.230 187 R C 2.258 178.482 176.300 -0.126 0.000 1.111 187 R CA 1.392 57.433 56.100 -0.098 0.000 0.976 187 R CB -0.538 29.793 30.300 0.051 0.000 0.870 187 R HN 0.460 nan 8.270 nan 0.000 0.445 188 R N -0.001 120.434 120.500 -0.109 0.000 2.066 188 R HA -0.040 4.300 4.340 0.000 0.000 0.232 188 R C 2.341 178.544 176.300 -0.162 0.000 1.131 188 R CA 1.293 57.256 56.100 -0.229 0.000 0.955 188 R CB -0.458 29.532 30.300 -0.518 0.000 0.851 188 R HN -0.027 nan 8.270 nan 0.000 0.432 189 V N 1.661 121.554 119.914 -0.034 0.000 2.295 189 V HA -0.288 3.832 4.120 0.000 0.000 0.246 189 V C 2.403 178.441 176.094 -0.094 0.000 1.049 189 V CA 1.872 64.224 62.300 0.088 0.000 1.024 189 V CB -0.523 31.311 31.823 0.017 0.000 0.648 189 V HN 0.326 nan 8.190 nan 0.000 0.447 190 K N 0.373 120.596 120.400 -0.295 0.000 2.057 190 K HA -0.180 4.140 4.320 0.000 0.000 0.207 190 K C 2.203 178.714 176.600 -0.148 0.000 1.049 190 K CA 1.586 57.700 56.287 -0.288 0.000 0.931 190 K CB -0.345 31.872 32.500 -0.471 0.000 0.714 190 K HN 0.424 nan 8.250 nan 0.000 0.440 191 A N 0.590 123.337 122.820 -0.122 0.000 1.933 191 A HA -0.099 4.221 4.320 0.000 0.000 0.218 191 A C 2.195 179.752 177.584 -0.045 0.000 1.175 191 A CA 1.548 53.553 52.037 -0.053 0.000 0.628 191 A CB -0.483 18.513 19.000 -0.006 0.000 0.814 191 A HN 0.188 nan 8.150 nan 0.000 0.444 192 V N -0.016 119.849 119.914 -0.082 0.000 2.379 192 V HA -0.187 3.933 4.120 0.000 0.000 0.245 192 V C 2.658 178.698 176.094 -0.090 0.000 1.044 192 V CA 2.200 64.433 62.300 -0.113 0.000 1.036 192 V CB -0.746 30.886 31.823 -0.317 0.000 0.664 192 V HN 0.653 nan 8.190 nan 0.000 0.453 193 R N 1.018 121.480 120.500 -0.065 0.000 2.081 193 R HA -0.144 4.196 4.340 0.000 0.000 0.235 193 R C 1.807 178.074 176.300 -0.055 0.000 1.131 193 R CA 1.910 57.977 56.100 -0.054 0.000 0.960 193 R CB -0.941 29.329 30.300 -0.050 0.000 0.856 193 R HN 0.491 nan 8.270 nan 0.000 0.436 194 D N 0.088 120.456 120.400 -0.053 0.000 2.097 194 D HA -0.095 4.545 4.640 0.000 0.000 0.195 194 D C 1.601 177.878 176.300 -0.038 0.000 0.989 194 D CA 1.872 55.848 54.000 -0.040 0.000 0.827 194 D CB -0.356 40.424 40.800 -0.033 0.000 0.966 194 D HN 0.395 nan 8.370 nan 0.000 0.456 195 A N 0.438 123.233 122.820 -0.041 0.000 2.066 195 A HA 0.168 4.488 4.320 0.000 0.000 0.218 195 A C 2.121 179.666 177.584 -0.065 0.000 1.157 195 A CA 1.544 53.557 52.037 -0.041 0.000 0.670 195 A CB -0.143 18.841 19.000 -0.027 0.000 0.804 195 A HN 0.224 nan 8.150 nan 0.000 0.453 196 A N -1.447 121.322 122.820 -0.084 0.000 2.044 196 A HA 0.496 4.817 4.320 0.000 0.000 0.213 196 A C 1.399 178.938 177.584 -0.074 0.000 1.169 196 A CA 1.198 53.174 52.037 -0.102 0.000 0.724 196 A CB -0.598 18.320 19.000 -0.138 0.000 0.840 196 A HN 2.047 nan 8.150 nan 0.000 0.463 197 G N -0.840 107.926 108.800 -0.057 0.000 2.663 197 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 197 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 197 G C -1.738 173.136 174.900 -0.043 0.000 1.288 197 G CA -0.202 44.871 45.100 -0.045 0.000 0.836 197 G HN 0.148 nan 8.290 nan 0.000 0.584 198 P HA 0.060 nan 4.420 nan 0.000 0.241 198 P C 0.886 178.168 177.300 -0.031 0.000 1.191 198 P CA 1.188 64.269 63.100 -0.031 0.000 0.771 198 P CB 0.241 31.927 31.700 -0.024 0.000 0.929 199 E N -0.517 119.663 120.200 -0.033 0.000 2.276 199 E HA 0.064 4.414 4.350 0.000 0.000 0.193 199 E C 0.722 177.300 176.600 -0.037 0.000 0.983 199 E CA -0.080 56.302 56.400 -0.030 0.000 0.861 199 E CB 0.074 29.758 29.700 -0.026 0.000 0.817 199 E HN 0.178 nan 8.360 nan 0.000 0.485 200 I N 2.874 123.414 120.570 -0.049 0.000 2.556 200 I HA 0.008 4.178 4.170 0.000 0.000 0.284 200 I C 0.474 176.554 176.117 -0.063 0.000 1.114 200 I CA 0.297 61.560 61.300 -0.061 0.000 1.418 200 I CB 0.185 38.132 38.000 -0.089 0.000 1.394 200 I HN -0.001 nan 8.210 nan 0.000 0.552 201 E N 6.250 126.411 120.200 -0.064 0.000 2.289 201 E HA 0.436 4.786 4.350 0.000 0.000 0.278 201 E C -0.514 176.019 176.600 -0.112 0.000 1.032 201 E CA -0.317 56.032 56.400 -0.085 0.000 0.854 201 E CB 1.289 30.940 29.700 -0.082 0.000 1.046 201 E HN 0.403 nan 8.360 nan 0.000 0.409 205 D N 4.342 124.434 120.400 -0.514 0.000 2.329 205 D HA 0.479 5.119 4.640 0.000 0.000 0.232 205 D C 0.612 176.800 176.300 -0.186 0.000 1.088 205 D CA -0.276 53.506 54.000 -0.364 0.000 0.835 205 D CB 1.915 42.302 40.800 -0.689 0.000 1.078 205 D HN 0.506 nan 8.370 nan 0.000 0.495 206 L N 2.309 123.497 121.223 -0.059 0.000 2.567 206 L HA 0.045 4.385 4.340 0.000 0.000 0.225 206 L C 1.269 178.153 176.870 0.024 0.000 1.119 206 L CA -0.126 54.712 54.840 -0.004 0.000 0.871 206 L CB -0.152 41.903 42.059 -0.007 0.000 1.036 206 L HN 0.454 nan 8.230 nan 0.000 0.459 207 S N 0.623 116.323 115.700 -0.000 0.000 3.549 207 S HA -0.240 4.230 4.470 0.000 0.000 0.366 207 S C 1.136 175.679 174.600 -0.096 0.000 1.012 207 S CA 1.009 59.145 58.200 -0.107 0.000 1.141 207 S CB -1.141 61.807 63.200 -0.419 0.000 0.910 207 S HN 0.917 nan 8.310 nan 0.000 0.471 208 G N -1.236 107.538 108.800 -0.043 0.000 2.391 208 G HA2 0.219 4.180 3.960 0.000 0.000 0.204 208 G HA3 0.219 4.180 3.960 0.000 0.000 0.204 208 G C 1.093 175.988 174.900 -0.007 0.000 1.012 208 G CA 0.642 45.728 45.100 -0.023 0.000 0.651 208 G HN 2.268 nan 8.290 nan 0.000 0.494 209 G N -0.084 108.710 108.800 -0.010 0.000 2.575 209 G HA2 -0.036 3.924 3.960 0.000 0.000 0.267 209 G HA3 -0.036 3.924 3.960 0.000 0.000 0.267 209 G C 0.417 175.305 174.900 -0.020 0.000 1.264 209 G CA 0.587 45.675 45.100 -0.020 0.000 0.935 209 G HN 1.363 nan 8.290 nan 0.000 0.568 210 L N -0.248 120.961 121.223 -0.022 0.000 2.849 210 L HA 0.650 4.990 4.340 0.000 0.000 0.230 210 L C 1.653 178.523 176.870 -0.001 0.000 1.589 210 L CA -0.349 54.480 54.840 -0.017 0.000 1.664 210 L CB 0.212 42.253 42.059 -0.031 0.000 2.392 210 L HN 0.954 nan 8.230 nan 0.000 0.586 211 T N -3.552 111.003 114.554 0.001 0.000 2.828 211 T HA 0.089 4.439 4.350 0.000 0.000 0.290 211 T C 1.003 175.710 174.700 0.012 0.000 1.019 211 T CA -0.286 61.818 62.100 0.006 0.000 1.031 211 T CB 0.986 69.857 68.868 0.005 0.000 1.001 211 T HN 0.521 nan 8.240 nan 0.000 0.531 212 T N 1.675 116.236 114.554 0.012 0.000 2.635 212 T HA -0.196 4.154 4.350 0.000 0.000 0.267 212 T C 1.827 176.539 174.700 0.020 0.000 1.040 212 T CA 1.939 64.049 62.100 0.016 0.000 1.156 212 T CB -0.676 68.199 68.868 0.012 0.000 0.863 212 T HN 0.923 nan 8.240 nan 0.000 0.430 213 D N 1.468 121.878 120.400 0.016 0.000 2.123 213 D HA -0.160 4.481 4.640 0.000 0.000 0.196 213 D C 1.886 178.203 176.300 0.028 0.000 0.992 213 D CA 1.074 55.085 54.000 0.018 0.000 0.833 213 D CB -0.436 40.371 40.800 0.012 0.000 0.954 213 D HN 0.265 nan 8.370 nan 0.000 0.455 214 E N 0.126 120.343 120.200 0.028 0.000 2.152 214 E HA -0.048 4.302 4.350 0.000 0.000 0.192 214 E C 2.212 178.856 176.600 0.074 0.000 0.983 214 E CA 0.861 57.285 56.400 0.039 0.000 0.818 214 E CB -0.438 29.272 29.700 0.017 0.000 0.758 214 E HN 0.403 nan 8.360 nan 0.000 0.467 215 T N 1.615 116.207 114.554 0.063 0.000 2.777 215 T HA -0.030 4.320 4.350 0.000 0.000 0.266 215 T C 2.125 176.898 174.700 0.120 0.000 1.040 215 T CA 0.696 62.854 62.100 0.098 0.000 1.141 215 T CB -0.136 68.768 68.868 0.060 0.000 0.868 215 T HN 0.102 nan 8.240 nan 0.000 0.444 216 I N 0.865 121.478 120.570 0.071 0.000 2.226 216 I HA -0.192 3.978 4.170 0.000 0.000 0.245 216 I C 2.813 178.961 176.117 0.051 0.000 1.100 216 I CA 1.293 62.623 61.300 0.050 0.000 1.374 216 I CB -0.374 37.643 38.000 0.029 0.000 1.057 216 I HN 0.150 nan 8.210 nan 0.000 0.413 217 R N 0.802 121.340 120.500 0.063 0.000 2.083 217 R HA -0.248 4.092 4.340 0.000 0.000 0.237 217 R C 2.464 178.811 176.300 0.077 0.000 1.137 217 R CA 1.956 58.087 56.100 0.053 0.000 0.951 217 R CB -0.479 29.853 30.300 0.054 0.000 0.851 217 R HN 0.237 nan 8.270 nan 0.000 0.434 218 F N 0.927 120.870 119.950 -0.012 0.000 2.102 218 F HA -0.219 4.309 4.527 0.000 0.000 0.298 218 F C 2.214 178.020 175.800 0.010 0.000 1.105 218 F CA 1.462 59.462 58.000 0.000 0.000 1.239 218 F CB -0.635 38.368 39.000 0.005 0.000 0.991 218 F HN 0.105 nan 8.300 nan 0.000 0.474 219 C N 0.683 119.976 119.300 -0.011 0.000 2.413 219 C HA -0.151 4.309 4.460 0.000 0.000 0.277 219 C C 2.826 177.734 174.990 -0.136 0.000 1.265 219 C CA 1.143 60.096 59.018 -0.109 0.000 1.752 219 C CB -1.322 26.423 27.740 0.008 0.000 1.998 219 C HN 0.443 nan 8.230 nan 0.000 0.489 220 R N 0.705 121.155 120.500 -0.083 0.000 2.075 220 R HA -0.130 4.210 4.340 0.000 0.000 0.232 220 R C 2.305 178.542 176.300 -0.105 0.000 1.126 220 R CA 1.247 57.303 56.100 -0.073 0.000 0.963 220 R CB -0.285 29.988 30.300 -0.045 0.000 0.858 220 R HN 0.529 nan 8.270 nan 0.000 0.435 221 K N 1.289 121.598 120.400 -0.152 0.000 2.147 221 K HA -0.112 4.208 4.320 0.000 0.000 0.205 221 K C 1.792 178.337 176.600 -0.093 0.000 1.049 221 K CA 1.312 57.492 56.287 -0.179 0.000 0.936 221 K CB 0.020 32.361 32.500 -0.264 0.000 0.722 221 K HN 0.309 nan 8.250 nan 0.000 0.446 222 I N -3.715 116.739 120.570 -0.193 0.000 3.883 222 I HA 0.224 4.395 4.170 0.000 0.000 0.326 222 I C 1.655 177.715 176.117 -0.095 0.000 1.283 222 I CA 0.223 61.446 61.300 -0.127 0.000 1.161 222 I CB 0.027 37.830 38.000 -0.330 0.000 1.012 222 I HN -0.036 nan 8.210 nan 0.000 0.421 223 G N 2.028 110.776 108.800 -0.087 0.000 2.475 223 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 223 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 223 G C 1.250 176.128 174.900 -0.036 0.000 1.125 223 G CA 0.926 45.990 45.100 -0.059 0.000 0.755 223 G HN 0.468 nan 8.290 nan 0.000 0.565 224 E N 0.149 120.338 120.200 -0.018 0.000 2.418 224 E HA 0.095 4.445 4.350 0.000 0.000 0.197 224 E C 2.093 178.687 176.600 -0.010 0.000 1.026 224 E CA 0.111 56.508 56.400 -0.005 0.000 0.862 224 E CB -0.153 29.555 29.700 0.015 0.000 0.799 224 E HN 0.446 nan 8.360 nan 0.000 0.518 225 L N 0.563 121.772 121.223 -0.022 0.000 2.612 225 L HA 0.087 4.427 4.340 0.000 0.000 0.230 225 L C -0.069 176.776 176.870 -0.041 0.000 1.140 225 L CA -0.176 54.641 54.840 -0.038 0.000 0.896 225 L CB -0.436 41.584 42.059 -0.064 0.000 1.065 225 L HN 0.066 nan 8.230 nan 0.000 0.447 226 D N 1.578 121.954 120.400 -0.039 0.000 3.133 226 D HA -0.186 4.454 4.640 0.000 0.000 0.239 226 D C -0.413 175.853 176.300 -0.056 0.000 1.136 226 D CA 0.297 54.273 54.000 -0.041 0.000 0.898 226 D CB -0.326 40.453 40.800 -0.034 0.000 0.959 226 D HN -0.051 nan 8.370 nan 0.000 0.415 227 I N 2.198 122.728 120.570 -0.067 0.000 2.395 227 I HA 0.099 4.270 4.170 0.000 0.000 0.289 227 I C 2.167 178.226 176.117 -0.097 0.000 1.023 227 I CA -0.626 60.614 61.300 -0.099 0.000 1.350 227 I CB 0.625 38.557 38.000 -0.113 0.000 1.409 227 I HN 0.496 nan 8.210 nan 0.000 0.507 228 C N 7.368 126.570 119.300 -0.164 0.000 2.462 228 C HA -0.036 4.425 4.460 0.000 0.000 0.278 228 C C 0.624 175.609 174.990 -0.009 0.000 1.253 228 C CA 0.697 59.634 59.018 -0.134 0.000 1.713 228 C CB -0.653 26.923 27.740 -0.274 0.000 2.049 228 C HN 0.727 nan 8.230 nan 0.000 0.477 229 F N -2.245 117.642 119.950 -0.104 0.000 2.744 229 F HA 0.574 5.101 4.527 0.000 0.000 0.311 229 F C -1.250 174.475 175.800 -0.125 0.000 1.144 229 F CA -1.591 56.349 58.000 -0.100 0.000 0.938 229 F CB 0.687 39.633 39.000 -0.091 0.000 1.292 229 F HN -0.155 nan 8.300 nan 0.000 0.444 230 V N 1.977 122.048 119.914 0.262 0.000 2.398 230 V HA 0.509 4.630 4.120 0.000 0.000 0.286 230 V C -0.661 175.548 176.094 0.190 0.000 1.026 230 V CA -0.171 62.208 62.300 0.132 0.000 0.868 230 V CB 1.385 33.239 31.823 0.052 0.000 0.982 230 V HN 0.971 nan 8.190 nan 0.000 0.443 231 E N 4.552 124.840 120.200 0.146 0.000 2.216 231 E HA 0.332 4.682 4.350 0.000 0.000 0.279 231 E C -0.222 176.381 176.600 0.006 0.000 0.997 231 E CA -0.349 56.098 56.400 0.079 0.000 0.817 231 E CB 0.751 30.520 29.700 0.115 0.000 1.096 231 E HN 0.833 nan 8.360 nan 0.000 0.393 232 E N 3.257 123.444 120.200 -0.021 0.000 2.246 232 E HA -0.171 4.179 4.350 0.000 0.000 0.173 232 E C -1.874 174.717 176.600 -0.017 0.000 1.532 232 E CA 0.079 56.459 56.400 -0.034 0.000 0.672 232 E CB -0.354 29.318 29.700 -0.047 0.000 1.078 232 E HN 0.539 nan 8.360 nan 0.000 0.338 233 P HA -0.110 nan 4.420 nan 0.000 0.226 233 P C 0.710 178.015 177.300 0.009 0.000 1.153 233 P CA 1.115 64.223 63.100 0.014 0.000 0.777 233 P CB -0.038 31.676 31.700 0.024 0.000 0.794 234 C N -2.922 116.376 119.300 -0.003 0.000 3.236 234 C HA 0.530 4.990 4.460 0.000 0.000 0.312 234 C C -0.133 174.856 174.990 -0.001 0.000 1.374 234 C CA -1.403 57.617 59.018 0.002 0.000 1.455 234 C CB 0.956 28.700 27.740 0.007 0.000 1.834 234 C HN 0.001 nan 8.230 nan 0.000 0.460 235 D N 1.846 122.256 120.400 0.018 0.000 2.531 235 D HA 0.107 4.747 4.640 0.000 0.000 0.239 235 D C -1.342 174.975 176.300 0.028 0.000 1.144 235 D CA -0.480 53.542 54.000 0.037 0.000 0.869 235 D CB 1.151 42.002 40.800 0.085 0.000 1.160 235 D HN 0.397 nan 8.370 nan 0.000 0.484 236 P HA -0.082 nan 4.420 nan 0.000 0.223 236 P C 1.214 178.489 177.300 -0.042 0.000 1.144 236 P CA 0.764 63.811 63.100 -0.087 0.000 0.783 236 P CB -0.002 31.598 31.700 -0.167 0.000 0.771 237 F N -0.720 119.203 119.950 -0.044 0.000 2.325 237 F HA -0.055 4.472 4.527 0.000 0.000 0.299 237 F C 1.004 176.784 175.800 -0.035 0.000 1.090 237 F CA 0.228 58.210 58.000 -0.030 0.000 1.392 237 F CB 0.273 39.267 39.000 -0.010 0.000 1.053 237 F HN -0.189 nan 8.300 nan 0.000 0.521 238 D N 0.250 120.752 120.400 0.170 0.000 2.485 238 D HA 0.055 4.695 4.640 0.000 0.000 0.221 238 D C 0.308 176.627 176.300 0.031 0.000 1.112 238 D CA 0.002 54.049 54.000 0.078 0.000 0.911 238 D CB 0.028 40.859 40.800 0.052 0.000 1.019 238 D HN 0.047 nan 8.370 nan 0.000 0.516 239 N N 1.579 120.291 118.700 0.019 0.000 2.494 239 N HA -0.030 4.710 4.740 0.000 0.000 0.182 239 N C 1.733 177.240 175.510 -0.004 0.000 1.076 239 N CA 0.341 53.386 53.050 -0.010 0.000 0.908 239 N CB 0.345 38.816 38.487 -0.027 0.000 0.967 239 N HN 0.499 nan 8.380 nan 0.000 0.449 240 G N 0.738 109.541 108.800 0.005 0.000 2.394 240 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 240 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 240 G C 1.635 176.538 174.900 0.005 0.000 1.176 240 G CA 0.879 45.981 45.100 0.005 0.000 0.786 240 G HN 0.367 nan 8.290 nan 0.000 0.533 241 A N 0.468 123.292 122.820 0.006 0.000 1.933 241 A HA 0.043 4.363 4.320 0.000 0.000 0.218 241 A C 2.350 179.937 177.584 0.004 0.000 1.175 241 A CA 1.699 53.740 52.037 0.007 0.000 0.628 241 A CB -0.460 18.546 19.000 0.010 0.000 0.814 241 A HN 0.445 nan 8.150 nan 0.000 0.444 242 L N -0.152 121.070 121.223 -0.001 0.000 2.012 242 L HA -0.160 4.180 4.340 0.000 0.000 0.210 242 L C 2.257 179.125 176.870 -0.002 0.000 1.073 242 L CA 2.804 57.640 54.840 -0.007 0.000 0.748 242 L CB -0.605 41.440 42.059 -0.023 0.000 0.891 242 L HN 0.332 nan 8.230 nan 0.000 0.431 243 K N -0.726 119.674 120.400 -0.000 0.000 2.026 243 K HA -0.105 4.215 4.320 0.000 0.000 0.208 243 K C 1.880 178.485 176.600 0.008 0.000 1.048 243 K CA 2.077 58.368 56.287 0.006 0.000 0.929 243 K CB -0.710 31.794 32.500 0.008 0.000 0.713 243 K HN 0.271 nan 8.250 nan 0.000 0.439 244 V N 1.004 120.923 119.914 0.008 0.000 2.343 244 V HA -0.228 3.893 4.120 0.000 0.000 0.247 244 V C 2.286 178.386 176.094 0.010 0.000 1.051 244 V CA 1.936 64.241 62.300 0.009 0.000 1.036 244 V CB -0.390 31.437 31.823 0.008 0.000 0.654 244 V HN 0.288 nan 8.190 nan 0.000 0.451 245 I N 1.075 121.651 120.570 0.010 0.000 2.179 245 I HA -0.257 3.913 4.170 0.000 0.000 0.242 245 I C 2.736 178.860 176.117 0.012 0.000 1.088 245 I CA 1.901 63.209 61.300 0.013 0.000 1.357 245 I CB -0.577 37.432 38.000 0.014 0.000 1.051 245 I HN 0.501 nan 8.210 nan 0.000 0.409 246 S N 0.549 116.255 115.700 0.010 0.000 2.400 246 S HA -0.227 4.243 4.470 0.000 0.000 0.232 246 S C 1.679 176.285 174.600 0.011 0.000 1.025 246 S CA 1.397 59.603 58.200 0.010 0.000 0.993 246 S CB -0.563 62.644 63.200 0.011 0.000 0.808 246 S HN 0.545 nan 8.310 nan 0.000 0.478 247 E N 0.293 120.499 120.200 0.011 0.000 2.435 247 E HA 0.058 4.408 4.350 0.000 0.000 0.195 247 E C 1.706 178.311 176.600 0.008 0.000 1.029 247 E CA 0.465 56.870 56.400 0.010 0.000 0.865 247 E CB 0.044 29.750 29.700 0.010 0.000 0.833 247 E HN 0.518 nan 8.360 nan 0.000 0.510 248 Q N -0.089 119.716 119.800 0.008 0.000 2.281 248 Q HA 0.201 4.542 4.340 0.000 0.000 0.215 248 Q C 0.885 176.888 176.000 0.004 0.000 0.867 248 Q CA 0.181 55.987 55.803 0.006 0.000 0.940 248 Q CB 0.953 29.696 28.738 0.008 0.000 1.111 248 Q HN 0.366 nan 8.270 nan 0.000 0.513 249 I N -2.271 118.302 120.570 0.005 0.000 2.693 249 I HA 0.477 4.647 4.170 0.000 0.000 0.303 249 I C -1.883 174.233 176.117 -0.002 0.000 1.025 249 I CA -2.368 58.932 61.300 0.000 0.000 1.086 249 I CB 2.150 40.153 38.000 0.004 0.000 1.268 249 I HN -0.291 nan 8.210 nan 0.000 0.440 250 P HA 0.265 nan 4.420 nan 0.000 0.257 250 P C -0.277 177.019 177.300 -0.006 0.000 1.281 250 P CA 0.226 63.321 63.100 -0.008 0.000 0.826 250 P CB 0.338 32.029 31.700 -0.015 0.000 1.237 251 L N 0.806 122.027 121.223 -0.003 0.000 2.334 251 L HA 0.502 4.843 4.340 0.000 0.000 0.275 251 L C -2.427 174.459 176.870 0.027 0.000 1.036 251 L CA -2.633 52.211 54.840 0.007 0.000 0.807 251 L CB 1.142 43.200 42.059 -0.001 0.000 1.231 251 L HN -0.293 nan 8.230 nan 0.000 0.438 252 P HA 0.319 nan 4.420 nan 0.000 0.279 252 P C -0.773 176.566 177.300 0.064 0.000 1.239 252 P CA -0.070 63.061 63.100 0.052 0.000 0.789 252 P CB 0.795 32.539 31.700 0.073 0.000 0.933 253 I N 1.611 122.187 120.570 0.011 0.000 2.498 253 I HA 0.645 4.815 4.170 0.000 0.000 0.301 253 I C 0.149 176.193 176.117 -0.122 0.000 0.984 253 I CA -0.734 60.555 61.300 -0.017 0.000 1.204 253 I CB 1.698 39.690 38.000 -0.014 0.000 1.362 253 I HN 0.295 nan 8.210 nan 0.000 0.471 254 A N 5.647 128.355 122.820 -0.188 0.000 2.393 254 A HA 0.862 5.182 4.320 0.000 0.000 0.306 254 A C -0.760 176.720 177.584 -0.173 0.000 1.050 254 A CA -0.482 51.359 52.037 -0.326 0.000 0.724 254 A CB 1.681 20.159 19.000 -0.870 0.000 1.248 254 A HN 0.630 nan 8.150 nan 0.000 0.424 255 V N -0.969 118.872 119.914 -0.121 0.000 3.202 255 V HA 0.999 5.119 4.120 0.000 0.000 0.306 255 V C 0.398 176.473 176.094 -0.031 0.000 1.283 255 V CA 0.032 62.278 62.300 -0.090 0.000 1.065 255 V CB 1.124 32.880 31.823 -0.113 0.000 1.079 255 V HN 2.464 nan 8.190 nan 0.000 0.448 256 G N -0.109 108.642 108.800 -0.083 0.000 2.705 256 G HA2 -0.192 3.768 3.960 0.000 0.000 0.193 256 G HA3 -0.192 3.768 3.960 0.000 0.000 0.193 256 G C 0.809 175.682 174.900 -0.045 0.000 1.015 256 G CA 0.785 45.897 45.100 0.020 0.000 0.743 256 G HN 1.233 nan 8.290 nan 0.000 0.476 257 E N 0.535 120.686 120.200 -0.081 0.000 2.130 257 E HA -0.086 4.264 4.350 0.000 0.000 0.196 257 E C 1.717 178.212 176.600 -0.174 0.000 0.998 257 E CA 1.004 57.319 56.400 -0.142 0.000 0.806 257 E CB -0.054 29.486 29.700 -0.267 0.000 0.738 257 E HN 0.486 nan 8.360 nan 0.000 0.459 258 R N 0.110 120.433 120.500 -0.295 0.000 2.865 258 R HA 0.267 4.607 4.340 0.000 0.000 0.370 258 R C -1.303 174.432 176.300 -0.941 0.000 1.168 258 R CA -0.318 55.527 56.100 -0.425 0.000 1.058 258 R CB 1.474 31.667 30.300 -0.177 0.000 1.419 258 R HN -0.077 nan 8.270 nan 0.000 0.580 259 V N 0.911 120.100 119.914 -1.208 0.000 2.656 259 V HA 0.462 4.582 4.120 0.000 0.000 0.307 259 V C -1.018 174.274 176.094 -1.338 0.000 1.051 259 V CA -0.960 60.547 62.300 -1.322 0.000 0.893 259 V CB 1.820 32.744 31.823 -1.497 0.000 0.999 259 V HN 0.174 nan 8.190 nan 0.000 0.426 260 Y N 1.727 121.856 120.300 -0.285 0.000 2.425 260 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 260 Y C 0.583 176.360 175.900 -0.205 0.000 0.969 260 Y CA -0.229 57.787 58.100 -0.139 0.000 1.052 260 Y CB 2.002 40.413 38.460 -0.082 0.000 1.215 260 Y HN 0.985 nan 8.280 nan 0.000 0.451 261 T N -1.006 113.532 114.554 -0.027 0.000 0.541 261 T HA -0.250 4.100 4.350 0.000 0.000 0.774 261 T C 0.655 175.286 174.700 -0.116 0.000 0.992 261 T CA 0.566 62.554 62.100 -0.185 0.000 4.077 261 T CB -0.244 68.367 68.868 -0.428 0.000 2.303 261 T HN 0.911 nan 8.240 nan 0.000 0.398 262 R N 0.500 120.768 120.500 -0.386 0.000 2.127 262 R HA 0.041 4.382 4.340 0.000 0.000 0.238 262 R C 2.395 178.611 176.300 -0.139 0.000 1.134 262 R CA 2.377 58.313 56.100 -0.272 0.000 0.975 262 R CB -0.520 29.515 30.300 -0.442 0.000 0.865 262 R HN 0.718 nan 8.270 nan 0.000 0.447 263 F N -0.725 119.243 119.950 0.029 0.000 2.186 263 F HA -0.054 4.473 4.527 0.000 0.000 0.299 263 F C 2.572 178.357 175.800 -0.026 0.000 1.090 263 F CA 0.572 58.586 58.000 0.023 0.000 1.307 263 F CB -0.433 38.608 39.000 0.068 0.000 1.019 263 F HN 0.156 nan 8.300 nan 0.000 0.489 264 G N -0.244 108.590 108.800 0.057 0.000 2.396 264 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 264 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 264 G C 1.369 176.060 174.900 -0.348 0.000 1.166 264 G CA 0.274 45.292 45.100 -0.136 0.000 0.793 264 G HN 0.247 nan 8.290 nan 0.000 0.533 265 F N 0.930 120.672 119.950 -0.347 0.000 2.365 265 F HA 0.090 4.617 4.527 0.000 0.000 0.300 265 F C 2.655 177.934 175.800 -0.870 0.000 1.090 265 F CA 1.045 58.629 58.000 -0.692 0.000 1.408 265 F CB 0.010 38.520 39.000 -0.815 0.000 1.060 265 F HN 0.042 nan 8.300 nan 0.000 0.534 266 R N 1.310 121.666 120.500 -0.239 0.000 2.103 266 R HA -0.205 4.135 4.340 0.000 0.000 0.242 266 R C 1.941 178.147 176.300 -0.156 0.000 1.142 266 R CA 1.770 57.820 56.100 -0.084 0.000 0.960 266 R CB -0.282 30.071 30.300 0.088 0.000 0.858 266 R HN 0.200 nan 8.270 nan 0.000 0.439 267 K N 0.026 120.327 120.400 -0.166 0.000 2.147 267 K HA -0.099 4.221 4.320 0.000 0.000 0.205 267 K C 2.045 178.531 176.600 -0.189 0.000 1.049 267 K CA 1.129 57.335 56.287 -0.134 0.000 0.936 267 K CB -0.010 32.421 32.500 -0.114 0.000 0.722 267 K HN 0.253 nan 8.250 nan 0.000 0.446 268 I N 0.320 120.689 120.570 -0.335 0.000 2.277 268 I HA -0.169 4.001 4.170 0.000 0.000 0.243 268 I C 2.143 178.139 176.117 -0.203 0.000 1.094 268 I CA 1.386 62.505 61.300 -0.302 0.000 1.393 268 I CB -1.147 36.612 38.000 -0.402 0.000 1.078 268 I HN 0.079 nan 8.210 nan 0.000 0.417 269 F N 1.671 121.463 119.950 -0.264 0.000 2.126 269 F HA -0.211 4.316 4.527 0.000 0.000 0.299 269 F C 2.533 178.028 175.800 -0.509 0.000 1.096 269 F CA 0.895 58.522 58.000 -0.622 0.000 1.255 269 F CB -0.416 37.845 39.000 -1.231 0.000 0.997 269 F HN 0.167 nan 8.300 nan 0.000 0.479 270 E N 0.561 120.696 120.200 -0.108 0.000 2.265 270 E HA -0.169 4.181 4.350 0.000 0.000 0.196 270 E C 2.141 178.780 176.600 0.065 0.000 0.996 270 E CA 0.751 57.180 56.400 0.048 0.000 0.832 270 E CB -0.217 29.517 29.700 0.058 0.000 0.756 270 E HN 0.527 nan 8.360 nan 0.000 0.491 271 L N 0.027 121.263 121.223 0.022 0.000 2.156 271 L HA -0.104 4.236 4.340 0.000 0.000 0.208 271 L C 1.002 177.907 176.870 0.059 0.000 1.095 271 L CA 0.502 55.359 54.840 0.028 0.000 0.770 271 L CB -0.264 41.793 42.059 -0.003 0.000 0.914 271 L HN 0.119 nan 8.230 nan 0.000 0.439 272 Q N -1.108 118.744 119.800 0.087 0.000 2.451 272 Q HA -0.276 4.064 4.340 0.000 0.000 0.305 272 Q C 0.747 176.790 176.000 0.072 0.000 1.345 272 Q CA 0.278 56.152 55.803 0.118 0.000 0.854 272 Q CB -0.722 28.101 28.738 0.141 0.000 1.162 272 Q HN 0.602 nan 8.270 nan 0.000 0.440 273 A N -1.653 121.196 122.820 0.049 0.000 2.259 273 A HA 0.231 4.551 4.320 0.000 0.000 0.213 273 A C 0.410 178.006 177.584 0.020 0.000 1.209 273 A CA 0.498 52.551 52.037 0.028 0.000 0.910 273 A CB 0.708 19.715 19.000 0.012 0.000 0.946 273 A HN 0.484 nan 8.150 nan 0.000 0.497 274 C N -1.516 117.800 119.300 0.027 0.000 2.454 274 C HA 0.687 5.148 4.460 0.000 0.000 0.336 274 C C 1.744 176.747 174.990 0.023 0.000 1.189 274 C CA 0.001 59.025 59.018 0.009 0.000 1.877 274 C CB 1.238 28.976 27.740 -0.003 0.000 2.348 274 C HN 0.494 nan 8.230 nan 0.000 0.508 275 G N 0.318 109.111 108.800 -0.011 0.000 2.939 275 G HA2 0.377 4.337 3.960 0.000 0.000 0.216 275 G HA3 0.377 4.337 3.960 0.000 0.000 0.216 275 G C 0.110 174.986 174.900 -0.039 0.000 1.125 275 G CA 0.254 45.349 45.100 -0.008 0.000 0.766 275 G HN 0.682 nan 8.290 nan 0.000 0.541 276 I N 1.377 121.891 120.570 -0.093 0.000 2.619 276 I HA 0.443 4.613 4.170 0.000 0.000 0.292 276 I C -0.779 175.272 176.117 -0.110 0.000 1.100 276 I CA -1.237 59.973 61.300 -0.150 0.000 1.043 276 I CB 2.454 40.237 38.000 -0.361 0.000 1.239 276 I HN 0.036 nan 8.210 nan 0.000 0.420 277 I N 1.970 122.514 120.570 -0.042 0.000 2.693 277 I HA 0.566 4.736 4.170 0.000 0.000 0.303 277 I C -0.737 175.383 176.117 0.004 0.000 1.025 277 I CA -0.537 60.785 61.300 0.036 0.000 1.086 277 I CB 1.853 39.921 38.000 0.113 0.000 1.268 277 I HN 0.599 nan 8.210 nan 0.000 0.440 278 Q N 3.994 123.840 119.800 0.077 0.000 2.656 278 Q HA 0.355 4.695 4.340 0.000 0.000 0.389 278 Q C -2.544 173.568 176.000 0.186 0.000 0.883 278 Q CA -1.746 54.120 55.803 0.105 0.000 1.056 278 Q CB 0.811 29.609 28.738 0.099 0.000 1.391 278 Q HN 0.510 nan 8.270 nan 0.000 0.399 279 P HA -0.057 nan 4.420 nan 0.000 0.269 279 P C -0.622 176.804 177.300 0.209 0.000 1.215 279 P CA 0.178 63.394 63.100 0.193 0.000 0.780 279 P CB 1.101 32.746 31.700 -0.091 0.000 0.898 280 D N 2.180 122.739 120.400 0.264 0.000 2.344 280 D HA 0.130 4.770 4.640 0.000 0.000 0.239 280 D C 1.422 177.865 176.300 0.237 0.000 1.064 280 D CA -0.678 53.499 54.000 0.295 0.000 0.829 280 D CB 0.908 41.961 40.800 0.422 0.000 1.129 280 D HN 0.323 nan 8.370 nan 0.000 0.506 281 I N 1.027 121.709 120.570 0.187 0.000 2.850 281 I HA 0.073 4.243 4.170 0.000 0.000 0.266 281 I C 1.348 177.590 176.117 0.208 0.000 1.257 281 I CA 0.741 62.147 61.300 0.177 0.000 1.465 281 I CB -0.019 38.067 38.000 0.143 0.000 1.091 281 I HN 0.314 nan 8.210 nan 0.000 0.467 282 G N 0.846 109.774 108.800 0.214 0.000 3.042 282 G HA2 0.046 4.006 3.960 0.000 0.000 0.212 282 G HA3 0.046 4.006 3.960 0.000 0.000 0.212 282 G C 1.263 176.300 174.900 0.229 0.000 1.166 282 G CA 0.846 46.069 45.100 0.205 0.000 0.767 282 G HN 0.559 nan 8.290 nan 0.000 0.546 283 T N -4.658 110.069 114.554 0.289 0.000 3.051 283 T HA 0.387 4.737 4.350 0.000 0.000 0.254 283 T C 2.228 177.212 174.700 0.473 0.000 0.916 283 T CA 1.134 63.444 62.100 0.351 0.000 0.894 283 T CB 0.008 69.127 68.868 0.418 0.000 1.251 283 T HN 0.155 nan 8.240 nan 0.000 0.517 284 A N 1.300 124.356 122.820 0.394 0.000 2.121 284 A HA 0.588 4.908 4.320 0.000 0.000 0.218 284 A C 2.054 179.792 177.584 0.257 0.000 1.154 284 A CA 1.419 53.658 52.037 0.337 0.000 0.679 284 A CB -0.945 18.209 19.000 0.256 0.000 0.795 284 A HN 1.498 nan 8.150 nan 0.000 0.458 285 G N -3.903 105.107 108.800 0.349 0.000 2.672 285 G HA2 0.464 4.425 3.960 0.000 0.000 0.197 285 G HA3 0.464 4.425 3.960 0.000 0.000 0.197 285 G C 0.917 176.143 174.900 0.545 0.000 0.995 285 G CA 0.457 45.869 45.100 0.519 0.000 0.754 285 G HN 2.178 nan 8.290 nan 0.000 0.505 286 G N -0.843 108.164 108.800 0.346 0.000 2.343 286 G HA2 0.332 4.293 3.960 0.000 0.000 0.465 286 G HA3 0.332 4.293 3.960 0.000 0.000 0.465 286 G C -0.174 174.849 174.900 0.205 0.000 1.282 286 G CA -0.368 44.925 45.100 0.320 0.000 0.996 286 G HN 0.897 nan 8.290 nan 0.000 0.521 290 T N 1.212 115.699 114.554 -0.111 0.000 2.821 290 T HA -0.077 4.273 4.350 0.000 0.000 0.267 290 T C 1.654 176.267 174.700 -0.145 0.000 1.046 290 T CA 1.581 63.618 62.100 -0.106 0.000 1.139 290 T CB -0.161 68.698 68.868 -0.015 0.000 0.871 290 T HN 0.142 nan 8.240 nan 0.000 0.454 291 K N 1.275 121.572 120.400 -0.172 0.000 2.063 291 K HA -0.139 4.181 4.320 0.000 0.000 0.208 291 K C 2.166 178.632 176.600 -0.224 0.000 1.048 291 K CA 1.362 57.521 56.287 -0.214 0.000 0.928 291 K CB -0.030 32.220 32.500 -0.417 0.000 0.713 291 K HN 0.212 nan 8.250 nan 0.000 0.442 292 K N 0.427 120.672 120.400 -0.258 0.000 2.057 292 K HA -0.107 4.213 4.320 0.000 0.000 0.207 292 K C 2.137 178.636 176.600 -0.168 0.000 1.049 292 K CA 1.639 57.792 56.287 -0.223 0.000 0.931 292 K CB -0.159 32.183 32.500 -0.263 0.000 0.714 292 K HN 0.199 nan 8.250 nan 0.000 0.440 293 I N 0.795 121.254 120.570 -0.184 0.000 2.226 293 I HA -0.361 3.809 4.170 0.000 0.000 0.245 293 I C 2.357 178.400 176.117 -0.124 0.000 1.100 293 I CA 1.003 62.206 61.300 -0.163 0.000 1.374 293 I CB -0.343 37.432 38.000 -0.375 0.000 1.057 293 I HN 0.271 nan 8.210 nan 0.000 0.413 294 C N 0.773 119.980 119.300 -0.154 0.000 2.425 294 C HA 0.046 4.506 4.460 0.000 0.000 0.277 294 C C 1.982 176.901 174.990 -0.118 0.000 1.280 294 C CA 0.052 59.000 59.018 -0.117 0.000 1.744 294 C CB -1.370 26.321 27.740 -0.080 0.000 1.989 294 C HN 0.499 nan 8.230 nan 0.000 0.491 298 E N 0.756 120.840 120.200 -0.195 0.000 2.204 298 E HA -0.031 4.319 4.350 0.000 0.000 0.194 298 E C 1.903 178.416 176.600 -0.145 0.000 0.989 298 E CA 0.970 57.292 56.400 -0.129 0.000 0.824 298 E CB -0.117 29.521 29.700 -0.102 0.000 0.756 298 E HN 0.654 nan 8.360 nan 0.000 0.477 299 A N 0.176 122.884 122.820 -0.186 0.000 2.209 299 A HA -0.083 4.237 4.320 0.000 0.000 0.212 299 A C 0.816 178.115 177.584 -0.476 0.000 1.158 299 A CA 0.669 52.535 52.037 -0.284 0.000 0.742 299 A CB -0.202 18.625 19.000 -0.288 0.000 0.790 299 A HN 0.231 nan 8.150 nan 0.000 0.472 300 Y N -1.004 119.145 120.300 -0.252 0.000 2.660 300 Y HA 0.272 4.822 4.550 0.000 0.000 0.254 300 Y C 0.574 176.405 175.900 -0.114 0.000 1.176 300 Y CA -0.617 57.376 58.100 -0.179 0.000 1.195 300 Y CB -0.187 38.135 38.460 -0.230 0.000 1.190 300 Y HN 0.399 nan 8.280 nan 0.000 0.535 304 V N 0.056 119.936 119.914 -0.057 0.000 2.540 304 V HA 0.787 4.907 4.120 0.000 0.000 0.302 304 V C -0.495 175.554 176.094 -0.075 0.000 1.035 304 V CA -0.460 61.815 62.300 -0.042 0.000 0.873 304 V CB 1.636 33.468 31.823 0.014 0.000 0.992 304 V HN 0.920 nan 8.190 nan 0.000 0.428 305 A N 5.903 128.701 122.820 -0.037 0.000 2.842 305 A HA 0.757 5.078 4.320 0.000 0.000 0.339 305 A C -2.737 174.916 177.584 0.115 0.000 1.177 305 A CA -1.604 50.447 52.037 0.024 0.000 0.797 305 A CB 0.379 19.415 19.000 0.059 0.000 1.094 305 A HN 0.625 nan 8.150 nan 0.000 0.474 306 P HA -0.085 nan 4.420 nan 0.000 0.261 306 P C -0.191 177.197 177.300 0.147 0.000 1.173 306 P CA 0.623 63.813 63.100 0.151 0.000 0.760 306 P CB 0.162 31.962 31.700 0.167 0.000 0.783 307 H N 3.598 122.737 119.070 0.115 0.000 2.580 307 H HA 0.409 4.965 4.556 0.000 0.000 0.322 307 H C -0.813 174.595 175.328 0.133 0.000 1.082 307 H CA -0.514 55.620 56.048 0.143 0.000 1.383 307 H CB 0.693 30.565 29.762 0.184 0.000 1.450 307 H HN 0.191 nan 8.280 nan 0.000 0.505 308 V N 2.953 122.542 119.914 -0.542 0.000 2.668 308 V HA 0.417 4.537 4.120 0.000 0.000 0.304 308 V C -0.906 175.023 176.094 -0.276 0.000 1.071 308 V CA -0.877 61.227 62.300 -0.326 0.000 0.894 308 V CB 0.821 32.542 31.823 -0.170 0.000 1.008 308 V HN 0.851 nan 8.190 nan 0.000 0.425 309 C N 4.419 123.632 119.300 -0.147 0.000 3.226 309 C HA 0.914 5.374 4.460 0.000 0.000 0.365 309 C C 0.450 175.499 174.990 0.098 0.000 1.027 309 C CA 0.865 59.822 59.018 -0.101 0.000 1.319 309 C CB -0.032 27.604 27.740 -0.173 0.000 1.718 309 C HN 1.905 nan 8.230 nan 0.000 0.554 310 G N 2.969 111.813 108.800 0.073 0.000 2.562 310 G HA2 0.633 4.593 3.960 0.000 0.000 0.190 310 G HA3 0.633 4.593 3.960 0.000 0.000 0.190 310 G C -0.269 174.701 174.900 0.117 0.000 1.196 310 G CA 0.433 45.597 45.100 0.107 0.000 0.986 310 G HN 1.419 nan 8.290 nan 0.000 0.512 311 S N -0.513 115.239 115.700 0.086 0.000 2.652 311 S HA 0.462 4.932 4.470 0.000 0.000 0.267 311 S C 1.482 176.151 174.600 0.115 0.000 1.201 311 S CA 0.895 59.151 58.200 0.093 0.000 0.996 311 S CB 1.234 64.446 63.200 0.019 0.000 1.054 311 S HN 0.748 nan 8.310 nan 0.000 0.561 312 S N 0.219 115.998 115.700 0.132 0.000 2.419 312 S HA -0.078 4.392 4.470 0.000 0.000 0.233 312 S C 1.626 176.274 174.600 0.079 0.000 1.016 312 S CA 1.010 59.288 58.200 0.130 0.000 0.974 312 S CB -0.817 62.472 63.200 0.148 0.000 0.786 312 S HN 0.611 nan 8.310 nan 0.000 0.492 313 L N 1.947 123.206 121.223 0.060 0.000 1.976 313 L HA 0.051 4.391 4.340 0.000 0.000 0.209 313 L C 1.979 178.883 176.870 0.057 0.000 1.071 313 L CA 1.621 56.490 54.840 0.049 0.000 0.746 313 L CB -0.660 41.423 42.059 0.039 0.000 0.890 313 L HN 0.306 nan 8.230 nan 0.000 0.432 314 I N -0.767 119.843 120.570 0.066 0.000 2.361 314 I HA -0.289 3.881 4.170 0.000 0.000 0.251 314 I C 2.440 178.597 176.117 0.066 0.000 1.133 314 I CA 1.559 62.904 61.300 0.074 0.000 1.413 314 I CB -0.027 38.024 38.000 0.085 0.000 1.073 314 I HN 0.571 nan 8.210 nan 0.000 0.424 315 E N -0.205 120.033 120.200 0.062 0.000 2.107 315 E HA -0.193 4.157 4.350 0.000 0.000 0.191 315 E C 1.911 178.520 176.600 0.015 0.000 0.982 315 E CA 1.698 58.133 56.400 0.058 0.000 0.809 315 E CB 0.026 29.767 29.700 0.069 0.000 0.756 315 E HN 0.409 nan 8.360 nan 0.000 0.459 316 T N 0.481 115.038 114.554 0.005 0.000 2.777 316 T HA -0.086 4.264 4.350 0.000 0.000 0.266 316 T C 1.863 176.562 174.700 -0.001 0.000 1.040 316 T CA 1.165 63.255 62.100 -0.017 0.000 1.141 316 T CB -0.270 68.602 68.868 0.007 0.000 0.868 316 T HN 0.330 nan 8.240 nan 0.000 0.444 317 A N 1.327 124.162 122.820 0.025 0.000 1.933 317 A HA -0.103 4.217 4.320 0.000 0.000 0.218 317 A C 2.523 180.125 177.584 0.031 0.000 1.175 317 A CA 1.865 53.920 52.037 0.030 0.000 0.628 317 A CB -1.174 17.861 19.000 0.058 0.000 0.814 317 A HN 0.457 nan 8.150 nan 0.000 0.444 318 T N 0.578 115.162 114.554 0.050 0.000 2.833 318 T HA -0.065 4.285 4.350 0.000 0.000 0.269 318 T C 1.679 176.403 174.700 0.040 0.000 1.054 318 T CA 1.309 63.451 62.100 0.071 0.000 1.135 318 T CB -0.365 68.568 68.868 0.108 0.000 0.869 318 T HN 0.400 nan 8.240 nan 0.000 0.466 319 L N 0.808 122.025 121.223 -0.011 0.000 2.201 319 L HA -0.099 4.241 4.340 0.000 0.000 0.212 319 L C 2.917 179.750 176.870 -0.061 0.000 1.105 319 L CA 0.831 55.617 54.840 -0.090 0.000 0.775 319 L CB -0.520 41.453 42.059 -0.143 0.000 0.913 319 L HN 0.193 nan 8.230 nan 0.000 0.440 320 Q N -0.172 119.626 119.800 -0.003 0.000 2.084 320 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 320 Q C 2.291 178.288 176.000 -0.005 0.000 0.978 320 Q CA 1.530 57.359 55.803 0.043 0.000 0.844 320 Q CB -0.351 28.346 28.738 -0.069 0.000 0.898 320 Q HN 0.435 nan 8.270 nan 0.000 0.426 321 L N 1.114 122.332 121.223 -0.007 0.000 2.044 321 L HA -0.112 4.228 4.340 0.000 0.000 0.205 321 L C 1.902 178.760 176.870 -0.021 0.000 1.075 321 L CA 1.588 56.451 54.840 0.038 0.000 0.747 321 L CB -0.185 41.916 42.059 0.070 0.000 0.903 321 L HN 0.118 nan 8.230 nan 0.000 0.435 322 E N -0.280 119.860 120.200 -0.100 0.000 2.268 322 E HA -0.151 4.199 4.350 0.000 0.000 0.195 322 E C 2.032 178.375 176.600 -0.428 0.000 0.995 322 E CA 0.794 56.996 56.400 -0.330 0.000 0.836 322 E CB -0.220 29.181 29.700 -0.499 0.000 0.763 322 E HN 0.653 nan 8.360 nan 0.000 0.491 323 A N 1.390 124.019 122.820 -0.319 0.000 2.067 323 A HA -0.110 4.210 4.320 0.000 0.000 0.217 323 A C 1.936 179.352 177.584 -0.280 0.000 1.156 323 A CA 0.940 52.740 52.037 -0.395 0.000 0.683 323 A CB -0.169 18.443 19.000 -0.647 0.000 0.808 323 A HN 0.171 nan 8.150 nan 0.000 0.455 324 N N 0.068 118.686 118.700 -0.137 0.000 2.463 324 N HA 0.064 4.804 4.740 0.000 0.000 0.183 324 N C 0.708 176.218 175.510 0.000 0.000 1.064 324 N CA 0.121 53.156 53.050 -0.027 0.000 0.879 324 N CB 0.172 38.721 38.487 0.103 0.000 1.148 324 N HN 0.564 nan 8.380 nan 0.000 0.451 325 I N 0.533 121.108 120.570 0.009 0.000 2.634 325 I HA 0.133 4.303 4.170 0.000 0.000 0.284 325 I C 0.991 177.138 176.117 0.049 0.000 1.124 325 I CA -0.238 61.081 61.300 0.032 0.000 1.417 325 I CB 1.017 39.054 38.000 0.061 0.000 1.396 325 I HN -0.231 nan 8.210 nan 0.000 0.571 326 T N 2.771 117.343 114.554 0.030 0.000 2.857 326 T HA -0.088 4.262 4.350 0.000 0.000 0.266 326 T C 1.092 175.827 174.700 0.058 0.000 1.048 326 T CA 1.415 63.534 62.100 0.032 0.000 1.139 326 T CB -0.479 68.389 68.868 0.001 0.000 0.874 326 T HN 0.842 nan 8.240 nan 0.000 0.455 327 N N 1.160 119.894 118.700 0.056 0.000 2.558 327 N HA 0.147 4.888 4.740 0.000 0.000 0.281 327 N C -0.327 175.236 175.510 0.088 0.000 1.219 327 N CA -0.558 52.521 53.050 0.049 0.000 0.942 327 N CB -0.742 37.745 38.487 -0.001 0.000 1.241 327 N HN 0.284 nan 8.380 nan 0.000 0.511 331 H N 4.371 123.627 119.070 0.310 0.000 2.463 331 H HA 0.474 5.030 4.556 0.000 0.000 0.332 331 H C -0.971 174.258 175.328 -0.164 0.000 1.127 331 H CA -0.205 55.981 56.048 0.231 0.000 1.238 331 H CB 1.438 31.388 29.762 0.314 0.000 1.478 331 H HN 0.541 nan 8.280 nan 0.000 0.499 332 E N 3.535 123.217 120.200 -0.863 0.000 2.197 332 E HA 0.204 4.554 4.350 0.000 0.000 0.281 332 E C -1.387 174.862 176.600 -0.585 0.000 0.995 332 E CA -0.791 54.962 56.400 -1.079 0.000 0.808 332 E CB 0.614 29.857 29.700 -0.762 0.000 1.093 332 E HN 0.701 nan 8.360 nan 0.000 0.394 333 H N 2.973 121.746 119.070 -0.494 0.000 2.806 333 H HA 0.292 4.848 4.556 0.000 0.000 0.367 333 H C -1.851 173.268 175.328 -0.349 0.000 1.136 333 H CA -0.614 55.355 56.048 -0.132 0.000 1.178 333 H CB 0.914 30.904 29.762 0.380 0.000 1.718 333 H HN 0.516 nan 8.280 nan 0.000 0.540 334 Y N 6.028 125.812 120.300 -0.859 0.000 2.944 334 Y HA 0.221 4.771 4.550 0.000 0.000 0.335 334 Y C -1.622 173.840 175.900 -0.730 0.000 1.075 334 Y CA -1.986 55.613 58.100 -0.834 0.000 1.240 334 Y CB 1.082 38.640 38.460 -1.503 0.000 1.167 334 Y HN 0.621 nan 8.280 nan 0.000 0.555 335 P HA -0.231 nan 4.420 nan 0.000 0.219 335 P C 1.214 178.539 177.300 0.042 0.000 1.146 335 P CA 1.597 64.706 63.100 0.015 0.000 0.808 335 P CB 0.447 32.288 31.700 0.234 0.000 0.779 336 A N -0.929 121.923 122.820 0.054 0.000 2.016 336 A HA -0.075 4.245 4.320 0.000 0.000 0.217 336 A C 1.919 179.615 177.584 0.187 0.000 1.162 336 A CA 0.575 52.677 52.037 0.108 0.000 0.662 336 A CB -1.454 17.603 19.000 0.096 0.000 0.812 336 A HN -0.039 nan 8.150 nan 0.000 0.450 337 F N 0.771 120.670 119.950 -0.084 0.000 2.147 337 F HA -0.189 4.338 4.527 0.000 0.000 0.301 337 F C 1.918 177.576 175.800 -0.237 0.000 1.084 337 F CA 1.774 59.714 58.000 -0.099 0.000 1.268 337 F CB -0.592 38.367 39.000 -0.068 0.000 1.009 337 F HN 0.106 nan 8.300 nan 0.000 0.486 338 K N -0.251 119.996 120.400 -0.255 0.000 2.515 338 K HA 0.053 4.373 4.320 0.000 0.000 0.196 338 K C 1.871 178.214 176.600 -0.427 0.000 1.038 338 K CA 0.781 56.542 56.287 -0.876 0.000 0.967 338 K CB -0.572 31.551 32.500 -0.629 0.000 0.780 338 K HN 0.193 nan 8.250 nan 0.000 0.483 339 A N 0.286 123.015 122.820 -0.152 0.000 2.220 339 A HA 0.044 4.364 4.320 0.000 0.000 0.211 339 A C 0.065 177.640 177.584 -0.014 0.000 1.176 339 A CA -0.115 51.890 52.037 -0.054 0.000 0.834 339 A CB 0.055 19.045 19.000 -0.017 0.000 0.868 339 A HN 0.102 nan 8.150 nan 0.000 0.488 340 D N 1.537 121.930 120.400 -0.011 0.000 2.364 340 D HA 0.079 4.719 4.640 0.000 0.000 0.236 340 D C -0.581 175.750 176.300 0.052 0.000 1.221 340 D CA 0.467 54.468 54.000 0.002 0.000 0.891 340 D CB 0.414 41.193 40.800 -0.036 0.000 1.190 340 D HN 0.251 nan 8.370 nan 0.000 0.449 341 D N -0.593 119.826 120.400 0.032 0.000 2.264 341 D HA 0.348 4.989 4.640 0.000 0.000 0.250 341 D C 1.263 177.599 176.300 0.059 0.000 1.113 341 D CA 0.086 54.115 54.000 0.048 0.000 0.871 341 D CB 1.482 42.299 40.800 0.027 0.000 1.167 341 D HN 0.574 nan 8.370 nan 0.000 0.447 342 G N 2.349 111.197 108.800 0.081 0.000 2.157 342 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 342 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 342 G C 0.261 175.200 174.900 0.065 0.000 0.979 342 G CA 0.083 45.226 45.100 0.071 0.000 0.650 342 G HN 0.575 nan 8.290 nan 0.000 0.529 343 Y N 0.962 121.262 120.300 0.000 0.000 2.712 343 Y HA 0.387 4.937 4.550 0.000 0.000 0.333 343 Y C 0.299 176.210 175.900 0.020 0.000 1.225 343 Y CA 0.348 58.446 58.100 -0.003 0.000 1.499 343 Y CB 0.790 39.260 38.460 0.016 0.000 1.288 343 Y HN 0.207 nan 8.280 nan 0.000 0.575 344 V N 6.904 126.319 119.914 -0.832 0.000 2.378 344 V HA 0.200 4.320 4.120 0.000 0.000 0.288 344 V C -0.563 175.040 176.094 -0.818 0.000 1.016 344 V CA -0.976 60.984 62.300 -0.567 0.000 0.840 344 V CB 1.314 32.957 31.823 -0.300 0.000 0.994 344 V HN 0.708 nan 8.190 nan 0.000 0.431 345 E N 3.604 123.562 120.200 -0.403 0.000 2.259 345 E HA 0.263 4.613 4.350 0.000 0.000 0.281 345 E C 0.546 177.103 176.600 -0.073 0.000 1.037 345 E CA -0.158 56.170 56.400 -0.120 0.000 0.854 345 E CB 1.649 31.442 29.700 0.156 0.000 1.051 345 E HN 0.535 nan 8.360 nan 0.000 0.409 346 V N 2.885 122.769 119.914 -0.050 0.000 3.590 346 V HA 0.354 4.474 4.120 0.000 0.000 0.265 346 V C 0.438 176.528 176.094 -0.008 0.000 1.239 346 V CA 0.125 62.399 62.300 -0.044 0.000 1.117 346 V CB -0.460 31.327 31.823 -0.061 0.000 0.818 346 V HN 0.437 nan 8.190 nan 0.000 0.451 347 L N 0.035 121.277 121.223 0.031 0.000 2.362 347 L HA 0.575 4.915 4.340 0.000 0.000 0.271 347 L C 0.980 177.880 176.870 0.050 0.000 1.002 347 L CA -0.573 54.290 54.840 0.038 0.000 0.818 347 L CB 2.150 44.239 42.059 0.050 0.000 1.298 347 L HN -0.070 nan 8.230 nan 0.000 0.420 348 E N 0.845 121.068 120.200 0.039 0.000 2.150 348 E HA -0.097 4.254 4.350 0.000 0.000 0.193 348 E C -0.225 176.405 176.600 0.051 0.000 0.985 348 E CA 1.239 57.664 56.400 0.042 0.000 0.814 348 E CB 0.106 29.825 29.700 0.031 0.000 0.752 348 E HN 0.515 nan 8.360 nan 0.000 0.466 349 N N 1.067 119.798 118.700 0.051 0.000 2.790 349 N HA 0.170 4.910 4.740 0.000 0.000 0.256 349 N C -2.693 172.858 175.510 0.068 0.000 1.409 349 N CA -1.021 52.063 53.050 0.056 0.000 0.799 349 N CB 1.372 39.884 38.487 0.043 0.000 1.170 349 N HN 0.009 nan 8.380 nan 0.000 0.507 350 P HA 0.169 nan 4.420 nan 0.000 0.272 350 P C -2.548 174.824 177.300 0.120 0.000 1.223 350 P CA -0.942 62.226 63.100 0.113 0.000 0.784 350 P CB 0.148 31.944 31.700 0.158 0.000 0.923 351 P HA 0.009 nan 4.420 nan 0.000 0.264 351 P C -0.349 177.127 177.300 0.292 0.000 1.193 351 P CA 0.321 63.506 63.100 0.141 0.000 0.763 351 P CB 0.200 31.853 31.700 -0.079 0.000 0.810 352 S N 2.989 118.845 115.700 0.260 0.000 2.530 352 S HA 0.522 4.992 4.470 0.000 0.000 0.322 352 S C 0.221 174.777 174.600 -0.074 0.000 1.085 352 S CA -0.887 57.395 58.200 0.136 0.000 1.096 352 S CB 0.190 63.428 63.200 0.063 0.000 0.988 352 S HN 0.199 nan 8.310 nan 0.000 0.466 353 I N 1.841 122.200 120.570 -0.352 0.000 2.836 353 I HA 0.502 4.672 4.170 0.000 0.000 0.285 353 I C 0.780 176.644 176.117 -0.421 0.000 1.174 353 I CA -0.023 60.785 61.300 -0.819 0.000 1.405 353 I CB 0.655 38.135 38.000 -0.866 0.000 1.385 353 I HN 0.716 nan 8.210 nan 0.000 0.594 354 S N 2.793 118.249 115.700 -0.406 0.000 2.356 354 S HA 0.428 4.898 4.470 0.000 0.000 0.171 354 S C -0.293 174.188 174.600 -0.199 0.000 1.399 354 S CA -0.299 57.763 58.200 -0.231 0.000 1.225 354 S CB -0.470 62.645 63.200 -0.143 0.000 1.271 354 S HN 0.738 nan 8.310 nan 0.000 0.427 355 S N 2.218 117.754 115.700 -0.275 0.000 3.858 355 S HA -0.119 4.351 4.470 0.000 0.000 0.356 355 S C 1.070 175.474 174.600 -0.326 0.000 1.013 355 S CA 1.016 59.069 58.200 -0.245 0.000 1.083 355 S CB -1.737 61.416 63.200 -0.079 0.000 0.883 355 S HN 2.271 nan 8.310 nan 0.000 0.475 356 G N -0.964 107.448 108.800 -0.646 0.000 2.148 356 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 356 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 356 G C -0.303 174.195 174.900 -0.671 0.000 0.981 356 G CA 0.621 45.307 45.100 -0.691 0.000 0.670 356 G HN 0.786 nan 8.290 nan 0.000 0.528 357 Y N -1.328 118.731 120.300 -0.402 0.000 2.462 357 Y HA 0.721 5.271 4.550 0.000 0.000 0.346 357 Y C -0.223 175.400 175.900 -0.460 0.000 0.976 357 Y CA -1.428 56.501 58.100 -0.285 0.000 1.044 357 Y CB 1.580 39.937 38.460 -0.170 0.000 1.230 357 Y HN 0.027 nan 8.280 nan 0.000 0.455 358 F N 2.271 122.222 119.950 0.002 0.000 2.467 358 F HA 0.401 4.928 4.527 0.000 0.000 0.336 358 F C 0.388 176.135 175.800 -0.088 0.000 1.123 358 F CA -1.055 56.874 58.000 -0.118 0.000 0.964 358 F CB 1.252 40.078 39.000 -0.289 0.000 1.136 358 F HN 0.417 nan 8.300 nan 0.000 0.447 362 N N -0.729 118.016 118.700 0.076 0.000 2.171 362 N HA 0.272 5.012 4.740 0.000 0.000 0.212 362 N C 0.784 176.292 175.510 -0.005 0.000 1.184 362 N CA -0.452 52.636 53.050 0.062 0.000 0.888 362 N CB 0.678 39.199 38.487 0.057 0.000 1.038 362 N HN 0.475 nan 8.380 nan 0.000 0.517 363 G N 1.964 110.756 108.800 -0.013 0.000 2.634 363 G HA2 0.288 4.249 3.960 0.000 0.000 0.255 363 G HA3 0.288 4.249 3.960 0.000 0.000 0.255 363 G C -2.300 172.559 174.900 -0.069 0.000 1.205 363 G CA -0.938 44.144 45.100 -0.029 0.000 0.884 363 G HN 0.024 nan 8.290 nan 0.000 0.549 364 P HA 0.286 nan 4.420 nan 0.000 0.272 364 P C 0.992 178.250 177.300 -0.070 0.000 1.230 364 P CA 1.005 64.059 63.100 -0.076 0.000 0.788 364 P CB 0.922 32.596 31.700 -0.043 0.000 0.949 365 G N 1.219 109.971 108.800 -0.080 0.000 2.561 365 G HA2 -0.315 3.645 3.960 0.000 0.000 0.289 365 G HA3 -0.315 3.645 3.960 0.000 0.000 0.289 365 G C 0.802 175.655 174.900 -0.077 0.000 1.169 365 G CA 0.332 45.404 45.100 -0.046 0.000 0.980 365 G HN 0.485 nan 8.290 nan 0.000 0.550 366 L N 2.324 123.529 121.223 -0.029 0.000 2.554 366 L HA 0.372 4.712 4.340 0.000 0.000 0.226 366 L C 2.252 179.108 176.870 -0.023 0.000 1.137 366 L CA 0.903 55.727 54.840 -0.026 0.000 0.863 366 L CB -0.484 41.584 42.059 0.016 0.000 0.985 366 L HN 1.990 nan 8.230 nan 0.000 0.451 367 G N 0.783 109.566 108.800 -0.028 0.000 2.221 367 G HA2 -0.198 3.762 3.960 0.000 0.000 0.265 367 G HA3 -0.198 3.762 3.960 0.000 0.000 0.265 367 G C 0.106 175.009 174.900 0.005 0.000 1.041 367 G CA 0.255 45.346 45.100 -0.015 0.000 0.807 367 G HN 0.542 nan 8.290 nan 0.000 0.502 368 A N -0.999 121.827 122.820 0.009 0.000 2.386 368 A HA 0.888 5.208 4.320 0.000 0.000 0.311 368 A C -0.457 177.136 177.584 0.016 0.000 1.068 368 A CA -0.382 51.665 52.037 0.017 0.000 0.743 368 A CB 2.415 21.428 19.000 0.022 0.000 1.258 368 A HN 1.277 nan 8.150 nan 0.000 0.429 369 V N 3.362 123.286 119.914 0.016 0.000 2.443 369 V HA 0.324 4.444 4.120 0.000 0.000 0.293 369 V C -0.134 175.964 176.094 0.007 0.000 1.021 369 V CA -0.348 61.959 62.300 0.012 0.000 0.848 369 V CB 1.203 33.034 31.823 0.014 0.000 0.998 369 V HN 0.822 nan 8.190 nan 0.000 0.424 370 L N 4.998 126.218 121.223 -0.005 0.000 2.439 370 L HA 0.410 4.750 4.340 0.000 0.000 0.269 370 L C -0.016 176.840 176.870 -0.023 0.000 1.179 370 L CA -0.112 54.711 54.840 -0.028 0.000 0.828 370 L CB 0.812 42.833 42.059 -0.062 0.000 1.106 370 L HN 0.517 nan 8.230 nan 0.000 0.467 371 I N 3.878 124.431 120.570 -0.028 0.000 2.316 371 I HA 0.072 4.242 4.170 0.000 0.000 0.286 371 I C 0.999 177.097 176.117 -0.032 0.000 1.107 371 I CA -0.551 60.741 61.300 -0.014 0.000 1.219 371 I CB 0.629 38.630 38.000 0.001 0.000 1.455 371 I HN 0.631 nan 8.210 nan 0.000 0.498 372 K N 3.940 124.322 120.400 -0.030 0.000 2.127 372 K HA -0.206 4.114 4.320 0.000 0.000 0.208 372 K C 1.866 178.464 176.600 -0.003 0.000 1.047 372 K CA 1.470 57.737 56.287 -0.033 0.000 0.927 372 K CB -0.257 32.246 32.500 0.005 0.000 0.716 372 K HN 0.513 nan 8.250 nan 0.000 0.450 373 R N 0.774 121.280 120.500 0.010 0.000 2.096 373 R HA -0.120 4.220 4.340 0.000 0.000 0.240 373 R C 1.943 178.259 176.300 0.027 0.000 1.139 373 R CA 1.629 57.742 56.100 0.020 0.000 0.952 373 R CB -0.223 30.089 30.300 0.019 0.000 0.854 373 R HN 0.269 nan 8.270 nan 0.000 0.436 374 N N 0.536 119.251 118.700 0.026 0.000 2.270 374 N HA -0.112 4.628 4.740 0.000 0.000 0.181 374 N C 1.769 177.348 175.510 0.116 0.000 1.016 374 N CA 1.265 54.347 53.050 0.054 0.000 0.870 374 N CB -0.082 38.420 38.487 0.025 0.000 0.979 374 N HN 0.463 nan 8.380 nan 0.000 0.431 375 I N -2.012 118.590 120.570 0.054 0.000 3.645 375 I HA 0.200 4.370 4.170 0.000 0.000 0.300 375 I C 1.973 178.229 176.117 0.230 0.000 1.260 375 I CA 0.422 61.788 61.300 0.109 0.000 1.365 375 I CB -0.017 37.827 38.000 -0.260 0.000 1.077 375 I HN -0.240 nan 8.210 nan 0.000 0.439 376 E N 2.953 123.242 120.200 0.148 0.000 2.086 376 E HA -0.182 4.168 4.350 0.000 0.000 0.200 376 E C -0.465 176.209 176.600 0.124 0.000 1.012 376 E CA 2.343 58.864 56.400 0.201 0.000 0.812 376 E CB -1.492 28.268 29.700 0.099 0.000 0.743 376 E HN 0.371 nan 8.360 nan 0.000 0.453 377 P HA -0.134 nan 4.420 nan 0.000 0.221 377 P C 0.135 177.218 177.300 -0.361 0.000 1.145 377 P CA 1.208 64.140 63.100 -0.280 0.000 0.795 377 P CB -0.089 31.305 31.700 -0.510 0.000 0.775 378 Y N -2.099 118.306 120.300 0.174 0.000 2.571 378 Y HA 0.247 4.797 4.550 0.000 0.000 0.275 378 Y C 0.830 176.877 175.900 0.246 0.000 1.179 378 Y CA -1.155 57.064 58.100 0.198 0.000 1.242 378 Y CB -0.663 37.906 38.460 0.183 0.000 1.126 378 Y HN -0.138 nan 8.280 nan 0.000 0.524 379 L N -0.141 121.243 121.223 0.269 0.000 2.584 379 L HA -0.127 4.214 4.340 0.000 0.000 0.272 379 L C 0.516 177.427 176.870 0.069 0.000 1.195 379 L CA 0.478 55.316 54.840 -0.003 0.000 0.920 379 L CB 0.312 42.337 42.059 -0.057 0.000 1.173 379 L HN 0.497 nan 8.230 nan 0.000 0.489 380 W N 5.262 126.470 121.300 -0.153 0.000 2.735 380 W HA 0.579 5.239 4.660 0.000 0.000 0.264 380 W C 0.240 176.699 176.519 -0.100 0.000 1.233 380 W CA 0.671 57.968 57.345 -0.080 0.000 1.408 380 W CB 0.345 29.780 29.460 -0.041 0.000 1.038 380 W HN 0.719 nan 8.180 nan 0.000 0.603 381 A N -0.183 122.630 122.820 -0.010 0.000 2.601 381 A HA 0.674 4.994 4.320 0.000 0.000 0.291 381 A C -1.272 176.259 177.584 -0.089 0.000 1.075 381 A CA -0.532 51.433 52.037 -0.121 0.000 0.671 381 A CB 0.991 19.950 19.000 -0.068 0.000 1.277 381 A HN -0.143 nan 8.150 nan 0.000 0.417 382 S N -0.483 115.165 115.700 -0.086 0.000 2.571 382 S HA 0.603 5.073 4.470 0.000 0.000 0.284 382 S C -1.035 173.544 174.600 -0.035 0.000 1.128 382 S CA -0.389 57.776 58.200 -0.058 0.000 0.970 382 S CB 1.257 64.420 63.200 -0.061 0.000 1.039 382 S HN 0.992 nan 8.310 nan 0.000 0.485 383 C N 2.987 122.282 119.300 -0.009 0.000 2.322 383 C HA 0.877 5.337 4.460 0.000 0.000 0.324 383 C C 0.706 175.699 174.990 0.004 0.000 1.249 383 C CA -0.784 58.233 59.018 -0.002 0.000 1.453 383 C CB -0.038 27.711 27.740 0.015 0.000 2.145 383 C HN 0.990 nan 8.230 nan 0.000 0.466 384 T N 0.000 114.552 114.554 -0.004 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.101 62.100 0.001 0.000 1.349 384 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658