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 3h23_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD XXSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGEXXXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.405 176.600 -0.325 0.000 0.988 2 K CA 0.000 56.138 56.287 -0.248 0.000 0.838 2 K CB 0.000 32.305 32.500 -0.325 0.000 1.064 3 W N 4.392 125.627 121.300 -0.107 0.000 2.304 3 W HA 0.200 4.860 4.660 -0.000 0.000 0.313 3 W C 0.271 176.718 176.519 -0.120 0.000 1.323 3 W CA 0.258 57.500 57.345 -0.171 0.000 1.223 3 W CB 0.978 30.221 29.460 -0.362 0.000 1.237 3 W HN 0.358 nan 8.180 nan 0.000 0.535 4 D N 2.670 123.203 120.400 0.221 0.000 2.336 4 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 4 D C -0.459 176.025 176.300 0.308 0.000 1.120 4 D CA -0.072 54.056 54.000 0.212 0.000 0.839 4 D CB -0.698 40.212 40.800 0.182 0.000 0.932 4 D HN 0.422 nan 8.370 nan 0.000 0.509 5 Y N -2.602 117.794 120.300 0.161 0.000 2.641 5 Y HA 0.552 5.102 4.550 -0.000 0.000 0.333 5 Y C -1.475 174.479 175.900 0.089 0.000 1.174 5 Y CA -1.484 56.682 58.100 0.109 0.000 1.057 5 Y CB 0.665 39.187 38.460 0.103 0.000 1.322 5 Y HN -0.342 nan 8.280 nan 0.000 0.457 6 D N 2.008 122.475 120.400 0.112 0.000 2.268 6 D HA 0.256 4.896 4.640 -0.000 0.000 0.249 6 D C -0.786 175.599 176.300 0.142 0.000 1.008 6 D CA -0.466 53.543 54.000 0.015 0.000 0.939 6 D CB 2.311 43.139 40.800 0.045 0.000 1.170 6 D HN 0.649 nan 8.370 nan 0.000 0.468 7 L N 2.151 123.415 121.223 0.068 0.000 2.325 7 L HA 0.132 4.472 4.340 -0.000 0.000 0.284 7 L C -0.038 176.906 176.870 0.124 0.000 1.089 7 L CA -0.146 54.782 54.840 0.147 0.000 0.836 7 L CB -0.048 42.096 42.059 0.141 0.000 1.184 7 L HN 0.092 nan 8.230 nan 0.000 0.444 8 R N 4.108 124.687 120.500 0.132 0.000 2.242 8 R HA 0.166 4.506 4.340 -0.000 0.000 0.334 8 R C -0.458 175.906 176.300 0.106 0.000 1.071 8 R CA -0.171 55.991 56.100 0.103 0.000 0.922 8 R CB 0.373 30.727 30.300 0.089 0.000 1.023 8 R HN 0.579 nan 8.270 nan 0.000 0.458 9 C N 3.131 122.499 119.300 0.113 0.000 2.878 9 C HA 0.359 4.819 4.460 -0.000 0.000 0.313 9 C C 1.449 176.540 174.990 0.168 0.000 1.397 9 C CA -0.194 58.914 59.018 0.149 0.000 1.636 9 C CB -0.718 27.098 27.740 0.126 0.000 2.075 9 C HN 1.077 nan 8.230 nan 0.000 0.518 10 G N 3.018 111.900 108.800 0.137 0.000 2.601 10 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.306 10 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.306 10 G C 0.943 175.833 174.900 -0.017 0.000 1.172 10 G CA 0.876 46.042 45.100 0.110 0.000 0.966 10 G HN 0.615 nan 8.290 nan 0.000 0.542 11 E N -0.115 120.002 120.200 -0.138 0.000 2.268 11 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 11 E C 0.643 176.890 176.600 -0.589 0.000 0.995 11 E CA 1.137 57.285 56.400 -0.421 0.000 0.836 11 E CB -0.084 29.258 29.700 -0.597 0.000 0.763 11 E HN 0.613 nan 8.360 nan 0.000 0.491 12 Y N 0.476 120.730 120.300 -0.077 0.000 2.528 12 Y HA 0.471 5.021 4.550 -0.000 0.000 0.335 12 Y C 0.108 175.981 175.900 -0.044 0.000 1.093 12 Y CA -1.105 56.943 58.100 -0.086 0.000 1.134 12 Y CB 2.095 40.456 38.460 -0.165 0.000 1.253 12 Y HN -0.308 nan 8.280 nan 0.000 0.478 13 T N 3.284 117.920 114.554 0.137 0.000 2.861 13 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 13 T C -0.958 173.776 174.700 0.055 0.000 1.003 13 T CA -0.752 61.397 62.100 0.080 0.000 0.977 13 T CB 0.793 69.691 68.868 0.050 0.000 0.996 13 T HN 0.373 nan 8.240 nan 0.000 0.448 14 L N 3.373 124.617 121.223 0.036 0.000 2.316 14 L HA 0.465 4.805 4.340 -0.000 0.000 0.280 14 L C 0.351 177.177 176.870 -0.073 0.000 1.006 14 L CA -0.943 53.885 54.840 -0.019 0.000 0.836 14 L CB 1.099 43.170 42.059 0.022 0.000 1.221 14 L HN 0.546 nan 8.230 nan 0.000 0.418 15 N N 3.603 122.241 118.700 -0.105 0.000 2.442 15 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 15 N C 0.644 176.036 175.510 -0.196 0.000 1.138 15 N CA -0.055 52.922 53.050 -0.121 0.000 0.956 15 N CB 1.408 39.841 38.487 -0.089 0.000 1.067 15 N HN 0.647 nan 8.380 nan 0.000 0.474 16 L N 2.889 123.975 121.223 -0.228 0.000 2.492 16 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 16 L C 1.317 178.138 176.870 -0.083 0.000 1.132 16 L CA 0.340 54.996 54.840 -0.307 0.000 0.850 16 L CB -0.101 41.602 42.059 -0.593 0.000 0.966 16 L HN 0.495 nan 8.230 nan 0.000 0.454 17 N N 0.149 118.831 118.700 -0.031 0.000 2.356 17 N HA -0.078 4.662 4.740 -0.000 0.000 0.178 17 N C 1.574 177.066 175.510 -0.029 0.000 1.075 17 N CA 0.635 53.695 53.050 0.017 0.000 0.889 17 N CB 0.406 38.908 38.487 0.024 0.000 0.999 17 N HN 0.569 nan 8.380 nan 0.000 0.464 18 E N 1.098 121.258 120.200 -0.067 0.000 2.190 18 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 18 E C 0.341 176.896 176.600 -0.074 0.000 0.978 18 E CA 0.547 56.908 56.400 -0.065 0.000 0.839 18 E CB 0.198 29.855 29.700 -0.072 0.000 0.787 18 E HN 0.165 nan 8.360 nan 0.000 0.473 19 K N 0.198 120.530 120.400 -0.114 0.000 2.575 19 K HA 0.295 4.615 4.320 -0.000 0.000 0.279 19 K C -1.231 175.283 176.600 -0.144 0.000 0.969 19 K CA -0.780 55.442 56.287 -0.109 0.000 0.868 19 K CB 1.566 33.998 32.500 -0.114 0.000 1.457 19 K HN -0.216 nan 8.250 nan 0.000 0.426 20 T N 2.398 116.900 114.554 -0.087 0.000 2.888 20 T HA 0.192 4.542 4.350 -0.000 0.000 0.301 20 T C 0.181 174.831 174.700 -0.083 0.000 1.001 20 T CA -0.245 61.799 62.100 -0.093 0.000 1.147 20 T CB 0.045 68.901 68.868 -0.018 0.000 0.931 20 T HN 0.298 nan 8.240 nan 0.000 0.541 21 L N 4.215 125.342 121.223 -0.160 0.000 2.292 21 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 21 L C 0.011 177.024 176.870 0.238 0.000 1.065 21 L CA -0.904 53.930 54.840 -0.009 0.000 0.806 21 L CB 0.765 42.701 42.059 -0.205 0.000 1.175 21 L HN 0.419 nan 8.230 nan 0.000 0.431 22 I N 4.421 125.249 120.570 0.430 0.000 2.304 22 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 22 I C 0.109 176.286 176.117 0.100 0.000 1.018 22 I CA -0.236 61.157 61.300 0.155 0.000 1.260 22 I CB 1.252 39.238 38.000 -0.023 0.000 1.390 22 I HN 0.712 nan 8.210 nan 0.000 0.475 23 M N 6.058 125.713 119.600 0.092 0.000 2.077 23 M HA 0.476 4.956 4.480 -0.000 0.000 0.348 23 M C 0.307 176.586 176.300 -0.035 0.000 1.252 23 M CA -0.282 55.035 55.300 0.028 0.000 1.096 23 M CB 0.641 33.258 32.600 0.029 0.000 1.568 23 M HN 0.691 nan 8.290 nan 0.000 0.456 24 G N 5.922 114.676 108.800 -0.075 0.000 2.403 24 G HA2 0.461 4.421 3.960 -0.000 0.000 0.259 24 G HA3 0.461 4.421 3.960 -0.000 0.000 0.259 24 G C -0.432 174.400 174.900 -0.114 0.000 1.244 24 G CA -0.712 44.324 45.100 -0.107 0.000 0.849 24 G HN 0.840 nan 8.290 nan 0.000 0.532 25 I N 2.299 122.794 120.570 -0.125 0.000 2.312 25 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 25 I C 0.034 176.151 176.117 -0.001 0.000 1.031 25 I CA -0.687 60.543 61.300 -0.117 0.000 1.293 25 I CB 1.347 39.156 38.000 -0.319 0.000 1.403 25 I HN 0.196 nan 8.210 nan 0.000 0.484 26 L N 7.789 129.017 121.223 0.009 0.000 2.462 26 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 26 L C 0.331 177.315 176.870 0.191 0.000 1.166 26 L CA 0.332 55.236 54.840 0.107 0.000 0.880 26 L CB -0.108 41.975 42.059 0.040 0.000 1.142 26 L HN 0.459 nan 8.230 nan 0.000 0.473 27 N N 3.758 122.650 118.700 0.321 0.000 2.423 27 N HA 0.015 4.755 4.740 -0.000 0.000 0.275 27 N C -0.174 175.377 175.510 0.068 0.000 1.283 27 N CA 0.065 53.181 53.050 0.112 0.000 0.932 27 N CB 0.656 39.093 38.487 -0.084 0.000 1.185 27 N HN 0.381 nan 8.380 nan 0.000 0.483 28 V N 2.300 122.245 119.914 0.051 0.000 2.966 28 V HA 0.041 4.161 4.120 -0.000 0.000 0.378 28 V C 0.398 176.501 176.094 0.016 0.000 1.279 28 V CA -0.227 62.091 62.300 0.031 0.000 1.439 28 V CB -0.938 30.905 31.823 0.033 0.000 1.451 28 V HN 0.492 nan 8.190 nan 0.000 0.570 29 T N 4.420 118.976 114.554 0.003 0.000 3.121 29 T HA 0.124 4.474 4.350 -0.000 0.000 0.256 29 T C -1.716 172.981 174.700 -0.004 0.000 0.942 29 T CA -0.467 61.630 62.100 -0.005 0.000 1.158 29 T CB -0.270 68.586 68.868 -0.020 0.000 0.963 29 T HN 0.406 nan 8.240 nan 0.000 0.660 30 P HA 0.449 nan 4.420 nan 0.000 0.276 30 P C 0.374 177.677 177.300 0.005 0.000 1.230 30 P CA 0.406 63.508 63.100 0.003 0.000 0.776 30 P CB 0.021 31.726 31.700 0.007 0.000 0.888 35 D N 0.907 121.314 120.400 0.010 0.000 2.330 35 D HA 0.541 5.181 4.640 -0.000 0.000 0.249 35 D C 0.474 176.776 176.300 0.005 0.000 1.306 35 D CA 0.393 54.397 54.000 0.006 0.000 0.956 35 D CB 0.475 41.279 40.800 0.005 0.000 1.261 35 D HN 1.661 nan 8.370 nan 0.000 0.544 36 G N 0.564 109.366 108.800 0.003 0.000 2.422 36 G HA2 0.228 4.188 3.960 -0.000 0.000 0.607 36 G HA3 0.228 4.188 3.960 -0.000 0.000 0.607 36 G C 0.230 175.133 174.900 0.006 0.000 1.270 36 G CA -0.442 44.658 45.100 0.002 0.000 0.992 36 G HN 0.752 nan 8.290 nan 0.000 0.499 37 G N 0.753 109.556 108.800 0.006 0.000 2.909 37 G HA2 0.545 4.505 3.960 -0.000 0.000 0.269 37 G HA3 0.545 4.505 3.960 -0.000 0.000 0.269 37 G C 0.906 175.822 174.900 0.026 0.000 0.726 37 G CA 1.396 46.501 45.100 0.008 0.000 2.082 37 G HN 1.847 nan 8.290 nan 0.000 0.588 38 S N 0.590 116.308 115.700 0.031 0.000 2.614 38 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 38 S C 1.098 175.745 174.600 0.077 0.000 1.303 38 S CA -0.694 57.546 58.200 0.067 0.000 1.000 38 S CB 0.968 64.205 63.200 0.063 0.000 0.935 38 S HN 0.467 nan 8.310 nan 0.000 0.551 39 Y N 1.768 122.071 120.300 0.006 0.000 2.242 39 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 39 Y C 2.068 177.973 175.900 0.008 0.000 1.137 39 Y CA 1.982 60.086 58.100 0.007 0.000 1.181 39 Y CB -0.348 38.116 38.460 0.006 0.000 0.989 39 Y HN 0.668 nan 8.280 nan 0.000 0.527 40 N N 0.468 119.196 118.700 0.048 0.000 2.216 40 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 40 N C 1.503 176.939 175.510 -0.123 0.000 1.017 40 N CA 1.697 54.727 53.050 -0.034 0.000 0.861 40 N CB -0.152 38.384 38.487 0.080 0.000 0.986 40 N HN 0.691 nan 8.380 nan 0.000 0.428 41 E N 0.125 120.275 120.200 -0.083 0.000 2.112 41 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 41 E C 1.828 178.362 176.600 -0.110 0.000 0.979 41 E CA 0.660 57.015 56.400 -0.075 0.000 0.814 41 E CB -0.127 29.552 29.700 -0.034 0.000 0.762 41 E HN -0.003 nan 8.360 nan 0.000 0.460 42 V N 1.806 121.631 119.914 -0.148 0.000 2.719 42 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 42 V C 1.888 177.849 176.094 -0.222 0.000 1.065 42 V CA 1.916 64.128 62.300 -0.145 0.000 1.086 42 V CB -0.415 31.346 31.823 -0.104 0.000 0.700 42 V HN 0.223 nan 8.190 nan 0.000 0.467 43 D N 0.551 120.697 120.400 -0.423 0.000 2.149 43 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 43 D C 2.166 178.326 176.300 -0.232 0.000 0.972 43 D CA 1.317 55.028 54.000 -0.482 0.000 0.835 43 D CB -0.059 40.124 40.800 -1.029 0.000 0.966 43 D HN 0.334 nan 8.370 nan 0.000 0.476 44 A N 0.662 123.373 122.820 -0.181 0.000 1.865 44 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 44 A C 2.394 179.966 177.584 -0.019 0.000 1.191 44 A CA 2.387 54.376 52.037 -0.080 0.000 0.623 44 A CB -1.242 17.717 19.000 -0.068 0.000 0.826 44 A HN 0.325 nan 8.150 nan 0.000 0.444 45 A N -0.761 122.045 122.820 -0.024 0.000 1.902 45 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 45 A C 2.267 179.862 177.584 0.018 0.000 1.181 45 A CA 1.840 53.891 52.037 0.024 0.000 0.623 45 A CB -0.970 18.027 19.000 -0.005 0.000 0.818 45 A HN 0.393 nan 8.150 nan 0.000 0.443 46 V N -0.020 119.879 119.914 -0.026 0.000 2.261 46 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 46 V C 2.620 178.710 176.094 -0.005 0.000 1.047 46 V CA 2.301 64.586 62.300 -0.026 0.000 1.015 46 V CB -0.794 31.002 31.823 -0.045 0.000 0.642 46 V HN 0.531 nan 8.190 nan 0.000 0.446 47 R N -1.013 119.488 120.500 0.001 0.000 2.159 47 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 47 R C 2.319 178.666 176.300 0.078 0.000 1.131 47 R CA 1.614 57.730 56.100 0.026 0.000 0.982 47 R CB -0.417 29.894 30.300 0.019 0.000 0.868 47 R HN 0.630 nan 8.270 nan 0.000 0.453 48 H N 0.371 119.424 119.070 -0.029 0.000 2.403 48 H HA 0.119 4.675 4.556 -0.000 0.000 0.298 48 H C 1.760 177.074 175.328 -0.022 0.000 1.059 48 H CA 1.442 57.477 56.048 -0.020 0.000 1.363 48 H CB -0.045 29.707 29.762 -0.016 0.000 1.410 48 H HN 0.174 nan 8.280 nan 0.000 0.528 49 A N 0.785 123.536 122.820 -0.116 0.000 1.969 49 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 49 A C 2.292 179.805 177.584 -0.119 0.000 1.169 49 A CA 1.405 53.339 52.037 -0.172 0.000 0.635 49 A CB -0.300 18.639 19.000 -0.101 0.000 0.810 49 A HN 0.433 nan 8.150 nan 0.000 0.445 50 K N -0.538 119.826 120.400 -0.060 0.000 2.057 50 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 50 K C 2.082 178.660 176.600 -0.037 0.000 1.050 50 K CA 1.458 57.722 56.287 -0.038 0.000 0.935 50 K CB -0.140 32.353 32.500 -0.011 0.000 0.715 50 K HN 0.664 nan 8.250 nan 0.000 0.439 51 E N 0.764 120.953 120.200 -0.018 0.000 2.049 51 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 51 E C 1.998 178.568 176.600 -0.050 0.000 1.007 51 E CA 1.622 58.021 56.400 -0.002 0.000 0.809 51 E CB 0.037 29.786 29.700 0.081 0.000 0.749 51 E HN 0.236 nan 8.360 nan 0.000 0.450 52 M N -0.050 119.473 119.600 -0.128 0.000 2.175 52 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 52 M C 2.545 178.765 176.300 -0.134 0.000 1.063 52 M CA 1.051 56.258 55.300 -0.155 0.000 1.119 52 M CB -0.271 32.171 32.600 -0.264 0.000 1.377 52 M HN 0.074 nan 8.290 nan 0.000 0.415 53 R N 1.150 121.576 120.500 -0.124 0.000 2.080 53 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 53 R C 1.194 177.445 176.300 -0.081 0.000 1.137 53 R CA 2.166 58.202 56.100 -0.107 0.000 0.943 53 R CB -0.646 29.604 30.300 -0.083 0.000 0.846 53 R HN 0.308 nan 8.270 nan 0.000 0.431 54 D N 0.622 120.988 120.400 -0.056 0.000 2.221 54 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 54 D C 1.320 177.596 176.300 -0.041 0.000 0.982 54 D CA 1.161 55.138 54.000 -0.037 0.000 0.857 54 D CB -0.070 40.717 40.800 -0.020 0.000 0.934 54 D HN 0.528 nan 8.370 nan 0.000 0.475 55 E N -1.021 119.147 120.200 -0.054 0.000 2.472 55 E HA 0.260 4.610 4.350 -0.000 0.000 0.196 55 E C 0.935 177.491 176.600 -0.073 0.000 1.033 55 E CA 0.294 56.665 56.400 -0.048 0.000 0.886 55 E CB 0.761 30.440 29.700 -0.035 0.000 0.944 55 E HN 0.246 nan 8.360 nan 0.000 0.492 56 G N 1.000 109.729 108.800 -0.119 0.000 2.148 56 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.120 56 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.120 56 G C 0.099 174.762 174.900 -0.395 0.000 1.034 56 G CA -0.243 44.742 45.100 -0.193 0.000 0.710 56 G HN 0.339 nan 8.290 nan 0.000 0.495 57 A N 0.146 122.769 122.820 -0.328 0.000 2.388 57 A HA 0.683 5.003 4.320 -0.000 0.000 0.257 57 A C 0.951 178.254 177.584 -0.468 0.000 1.095 57 A CA 0.092 51.907 52.037 -0.369 0.000 0.791 57 A CB 0.258 19.132 19.000 -0.210 0.000 1.029 57 A HN 0.433 nan 8.150 nan 0.000 0.489 58 H N 1.104 120.142 119.070 -0.054 0.000 2.750 58 H HA 0.348 4.904 4.556 -0.000 0.000 0.263 58 H C -0.456 174.814 175.328 -0.097 0.000 0.964 58 H CA 0.581 56.587 56.048 -0.070 0.000 1.205 58 H CB 0.419 30.158 29.762 -0.039 0.000 1.454 58 H HN 0.532 nan 8.280 nan 0.000 0.503 59 I N 1.727 122.293 120.570 -0.007 0.000 2.692 59 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 59 I C -0.910 175.166 176.117 -0.068 0.000 1.200 59 I CA -0.677 60.602 61.300 -0.036 0.000 1.036 59 I CB 3.232 41.245 38.000 0.022 0.000 1.258 59 I HN -0.192 nan 8.210 nan 0.000 0.421 60 I N 3.430 123.952 120.570 -0.080 0.000 2.339 60 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 60 I C -0.571 175.511 176.117 -0.058 0.000 0.994 60 I CA -0.215 61.034 61.300 -0.084 0.000 1.191 60 I CB 1.340 39.284 38.000 -0.094 0.000 1.343 60 I HN 0.556 nan 8.210 nan 0.000 0.458 61 D N 7.179 127.544 120.400 -0.060 0.000 2.249 61 D HA 0.509 5.149 4.640 -0.000 0.000 0.246 61 D C -0.604 175.676 176.300 -0.033 0.000 1.114 61 D CA -0.119 53.853 54.000 -0.047 0.000 0.854 61 D CB 0.977 41.745 40.800 -0.053 0.000 1.132 61 D HN 0.313 nan 8.370 nan 0.000 0.461 62 I N 3.200 123.755 120.570 -0.025 0.000 2.410 62 I HA 0.534 4.704 4.170 -0.000 0.000 0.286 62 I C 0.430 176.541 176.117 -0.011 0.000 1.009 62 I CA -0.848 60.443 61.300 -0.014 0.000 1.111 62 I CB 2.044 40.032 38.000 -0.019 0.000 1.262 62 I HN 0.375 nan 8.210 nan 0.000 0.443 63 G N 2.747 111.550 108.800 0.004 0.000 2.542 63 G HA2 0.504 4.464 3.960 -0.000 0.000 0.311 63 G HA3 0.504 4.464 3.960 -0.000 0.000 0.311 63 G C 0.401 175.309 174.900 0.013 0.000 1.298 63 G CA -0.555 44.551 45.100 0.010 0.000 0.973 63 G HN 0.733 nan 8.290 nan 0.000 0.487 64 G N -0.977 107.825 108.800 0.003 0.000 3.042 64 G HA2 0.543 4.503 3.960 -0.000 0.000 0.212 64 G HA3 0.543 4.503 3.960 -0.000 0.000 0.212 64 G C 0.697 175.606 174.900 0.015 0.000 1.166 64 G CA 1.792 46.893 45.100 0.001 0.000 0.767 64 G HN 1.795 nan 8.290 nan 0.000 0.546 75 S N 3.303 118.996 115.700 -0.011 0.000 2.681 75 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 75 S C 1.219 175.796 174.600 -0.038 0.000 1.209 75 S CA 0.023 58.210 58.200 -0.021 0.000 0.988 75 S CB 1.666 64.856 63.200 -0.015 0.000 1.006 75 S HN 0.716 nan 8.310 nan 0.000 0.558 76 V N 1.286 121.173 119.914 -0.046 0.000 2.317 76 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 76 V C 2.709 178.777 176.094 -0.042 0.000 1.065 76 V CA 2.529 64.796 62.300 -0.055 0.000 1.049 76 V CB -1.416 30.377 31.823 -0.050 0.000 0.651 76 V HN 0.881 nan 8.190 nan 0.000 0.450 77 E N 0.342 120.524 120.200 -0.030 0.000 2.031 77 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 77 E C 2.208 178.795 176.600 -0.022 0.000 0.994 77 E CA 1.736 58.122 56.400 -0.023 0.000 0.800 77 E CB -0.249 29.441 29.700 -0.017 0.000 0.752 77 E HN 0.775 nan 8.360 nan 0.000 0.447 78 E N 0.049 120.237 120.200 -0.020 0.000 2.285 78 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 78 E C 1.846 178.434 176.600 -0.020 0.000 0.997 78 E CA 0.669 57.060 56.400 -0.015 0.000 0.845 78 E CB 0.038 29.732 29.700 -0.010 0.000 0.782 78 E HN 0.276 nan 8.360 nan 0.000 0.491 79 E N 0.924 121.105 120.200 -0.031 0.000 2.112 79 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 79 E C 1.949 178.525 176.600 -0.040 0.000 0.979 79 E CA 0.491 56.868 56.400 -0.039 0.000 0.814 79 E CB 0.116 29.779 29.700 -0.063 0.000 0.762 79 E HN 0.221 nan 8.360 nan 0.000 0.460 80 I N 0.922 121.468 120.570 -0.041 0.000 2.163 80 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 80 I C 2.570 178.670 176.117 -0.029 0.000 1.081 80 I CA 1.132 62.408 61.300 -0.039 0.000 1.353 80 I CB -0.182 37.795 38.000 -0.038 0.000 1.054 80 I HN 0.017 nan 8.210 nan 0.000 0.407 81 K N 0.666 121.053 120.400 -0.022 0.000 2.127 81 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 81 K C 2.281 178.873 176.600 -0.013 0.000 1.047 81 K CA 1.696 57.975 56.287 -0.015 0.000 0.927 81 K CB -0.072 32.421 32.500 -0.011 0.000 0.716 81 K HN 0.125 nan 8.250 nan 0.000 0.450 82 R N -0.816 119.675 120.500 -0.015 0.000 2.140 82 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 82 R C 1.882 178.172 176.300 -0.016 0.000 1.059 82 R CA 0.670 56.763 56.100 -0.012 0.000 1.000 82 R CB 0.248 30.542 30.300 -0.010 0.000 0.910 82 R HN 0.094 nan 8.270 nan 0.000 0.455 83 V N -0.473 119.427 119.914 -0.023 0.000 2.949 83 V HA -0.013 4.107 4.120 -0.000 0.000 0.245 83 V C 1.821 177.897 176.094 -0.032 0.000 1.086 83 V CA 0.641 62.924 62.300 -0.027 0.000 1.097 83 V CB 0.747 32.550 31.823 -0.034 0.000 0.762 83 V HN 0.139 nan 8.190 nan 0.000 0.470 84 V N 1.307 121.201 119.914 -0.033 0.000 2.343 84 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 84 V C -0.044 176.034 176.094 -0.026 0.000 1.051 84 V CA 2.692 64.971 62.300 -0.035 0.000 1.036 84 V CB -1.534 30.268 31.823 -0.035 0.000 0.654 84 V HN 0.497 nan 8.190 nan 0.000 0.451 85 P HA -0.177 nan 4.420 nan 0.000 0.216 85 P C 1.933 179.222 177.300 -0.017 0.000 1.150 85 P CA 1.715 64.807 63.100 -0.014 0.000 0.843 85 P CB -0.116 31.578 31.700 -0.009 0.000 0.787 86 M N -1.928 117.659 119.600 -0.021 0.000 2.156 86 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 86 M C 2.214 178.502 176.300 -0.021 0.000 1.067 86 M CA 1.658 56.945 55.300 -0.022 0.000 1.131 86 M CB -1.069 31.519 32.600 -0.020 0.000 1.368 86 M HN -0.066 nan 8.290 nan 0.000 0.416 87 I N 0.590 121.145 120.570 -0.026 0.000 2.163 87 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 87 I C 2.605 178.710 176.117 -0.019 0.000 1.085 87 I CA 1.599 62.882 61.300 -0.029 0.000 1.347 87 I CB -0.527 37.444 38.000 -0.048 0.000 1.044 87 I HN 0.392 nan 8.210 nan 0.000 0.408 88 Q N 0.573 120.362 119.800 -0.019 0.000 2.050 88 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 88 Q C 2.467 178.468 176.000 0.002 0.000 0.980 88 Q CA 1.873 57.670 55.803 -0.009 0.000 0.840 88 Q CB -0.335 28.398 28.738 -0.008 0.000 0.898 88 Q HN 0.599 nan 8.270 nan 0.000 0.424 89 A N 0.326 123.144 122.820 -0.003 0.000 1.855 89 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 89 A C 2.367 179.953 177.584 0.002 0.000 1.191 89 A CA 1.418 53.455 52.037 -0.001 0.000 0.613 89 A CB -0.850 18.141 19.000 -0.014 0.000 0.829 89 A HN 0.205 nan 8.150 nan 0.000 0.442 90 V N 1.150 121.062 119.914 -0.004 0.000 2.255 90 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 90 V C 3.036 179.142 176.094 0.021 0.000 1.051 90 V CA 2.545 64.844 62.300 -0.001 0.000 1.018 90 V CB -1.060 30.756 31.823 -0.013 0.000 0.641 90 V HN 0.821 nan 8.190 nan 0.000 0.445 91 S N 0.946 116.667 115.700 0.035 0.000 2.419 91 S HA -0.268 4.202 4.470 -0.000 0.000 0.233 91 S C 1.910 176.563 174.600 0.088 0.000 1.016 91 S CA 1.735 59.984 58.200 0.082 0.000 0.974 91 S CB -0.418 62.830 63.200 0.080 0.000 0.786 91 S HN 0.617 nan 8.310 nan 0.000 0.492 92 K N 1.691 122.124 120.400 0.054 0.000 2.296 92 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 92 K C 1.663 178.293 176.600 0.050 0.000 1.048 92 K CA 1.352 57.670 56.287 0.052 0.000 0.966 92 K CB -0.109 32.412 32.500 0.035 0.000 0.754 92 K HN 0.610 nan 8.250 nan 0.000 0.466 93 E N -0.632 119.592 120.200 0.040 0.000 2.485 93 E HA 0.132 4.482 4.350 -0.000 0.000 0.213 93 E C -0.639 175.976 176.600 0.025 0.000 0.923 93 E CA -0.080 56.339 56.400 0.031 0.000 1.054 93 E CB 1.304 31.015 29.700 0.019 0.000 1.077 93 E HN -0.068 nan 8.360 nan 0.000 0.509 94 V N 2.703 122.630 119.914 0.023 0.000 2.444 94 V HA 0.163 4.283 4.120 -0.000 0.000 0.294 94 V C -0.051 176.052 176.094 0.014 0.000 1.022 94 V CA -0.740 61.561 62.300 0.002 0.000 0.850 94 V CB 1.793 33.598 31.823 -0.030 0.000 0.992 94 V HN -0.003 nan 8.190 nan 0.000 0.426 95 K N 6.432 126.845 120.400 0.023 0.000 2.502 95 K HA 0.471 4.791 4.320 -0.000 0.000 0.244 95 K C -0.866 175.642 176.600 -0.153 0.000 1.249 95 K CA 0.141 56.476 56.287 0.080 0.000 1.193 95 K CB -0.004 32.594 32.500 0.162 0.000 1.674 95 K HN 0.480 nan 8.250 nan 0.000 0.302 96 L N 1.189 122.177 121.223 -0.392 0.000 2.376 96 L HA 0.461 4.801 4.340 -0.000 0.000 0.258 96 L C -2.499 173.868 176.870 -0.839 0.000 1.013 96 L CA -2.457 52.000 54.840 -0.637 0.000 0.822 96 L CB 2.559 44.444 42.059 -0.290 0.000 1.388 96 L HN 0.072 nan 8.230 nan 0.000 0.413 97 P HA 0.289 nan 4.420 nan 0.000 0.271 97 P C -1.032 176.224 177.300 -0.073 0.000 1.218 97 P CA 0.042 62.839 63.100 -0.505 0.000 0.780 97 P CB 0.691 32.170 31.700 -0.368 0.000 0.901 98 I N 1.282 121.986 120.570 0.223 0.000 2.389 98 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 98 I C 0.492 176.658 176.117 0.081 0.000 0.999 98 I CA -0.479 60.884 61.300 0.105 0.000 1.129 98 I CB 1.598 39.654 38.000 0.094 0.000 1.288 98 I HN 0.300 nan 8.210 nan 0.000 0.444 99 S N 6.738 122.443 115.700 0.009 0.000 2.541 99 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 99 S C -0.613 173.968 174.600 -0.032 0.000 1.196 99 S CA -0.664 57.525 58.200 -0.019 0.000 1.062 99 S CB 1.684 64.852 63.200 -0.053 0.000 1.009 99 S HN 0.481 nan 8.310 nan 0.000 0.502 100 I N 2.460 123.004 120.570 -0.042 0.000 2.321 100 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 100 I C -0.704 175.389 176.117 -0.041 0.000 0.998 100 I CA -0.482 60.791 61.300 -0.046 0.000 1.227 100 I CB 1.180 39.143 38.000 -0.062 0.000 1.368 100 I HN 0.816 nan 8.210 nan 0.000 0.466 101 D N 5.857 126.239 120.400 -0.030 0.000 2.365 101 D HA 0.434 5.074 4.640 -0.000 0.000 0.237 101 D C -0.753 175.542 176.300 -0.009 0.000 1.190 101 D CA 0.293 54.285 54.000 -0.013 0.000 0.867 101 D CB 0.481 41.282 40.800 0.001 0.000 1.050 101 D HN 0.617 nan 8.370 nan 0.000 0.491 102 T N 2.885 117.438 114.554 -0.001 0.000 2.977 102 T HA 0.225 4.575 4.350 -0.000 0.000 0.345 102 T C -0.592 174.135 174.700 0.045 0.000 1.562 102 T CA -0.659 61.411 62.100 -0.050 0.000 1.090 102 T CB 0.213 69.017 68.868 -0.108 0.000 1.383 102 T HN 0.296 nan 8.240 nan 0.000 0.484 103 Y N 1.119 121.451 120.300 0.054 0.000 2.531 103 Y HA 0.583 5.133 4.550 -0.000 0.000 0.249 103 Y C 0.324 176.247 175.900 0.037 0.000 1.168 103 Y CA -0.784 57.362 58.100 0.076 0.000 1.226 103 Y CB 0.092 38.672 38.460 0.201 0.000 1.177 103 Y HN 0.217 nan 8.280 nan 0.000 0.527 104 K N 1.077 121.367 120.400 -0.184 0.000 2.213 104 K HA 0.627 4.947 4.320 -0.000 0.000 0.270 104 K C 0.665 177.226 176.600 -0.065 0.000 1.002 104 K CA 0.042 56.249 56.287 -0.133 0.000 0.868 104 K CB 2.020 34.375 32.500 -0.241 0.000 1.093 104 K HN 0.193 nan 8.250 nan 0.000 0.454 105 A N 2.596 125.403 122.820 -0.022 0.000 1.908 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 105 A C 2.113 179.686 177.584 -0.019 0.000 1.181 105 A CA 1.882 53.915 52.037 -0.007 0.000 0.627 105 A CB -0.321 18.681 19.000 0.004 0.000 0.818 105 A HN 0.836 nan 8.150 nan 0.000 0.445 106 E N -0.112 120.068 120.200 -0.033 0.000 2.072 106 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 106 E C 1.865 178.435 176.600 -0.050 0.000 0.985 106 E CA 1.388 57.768 56.400 -0.034 0.000 0.801 106 E CB -0.421 29.258 29.700 -0.034 0.000 0.750 106 E HN 0.277 nan 8.360 nan 0.000 0.452 107 V N 1.148 121.020 119.914 -0.071 0.000 2.287 107 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 107 V C 2.438 178.483 176.094 -0.082 0.000 1.053 107 V CA 1.955 64.206 62.300 -0.082 0.000 1.027 107 V CB -1.257 30.500 31.823 -0.110 0.000 0.646 107 V HN 0.428 nan 8.190 nan 0.000 0.447 108 A N 0.101 122.876 122.820 -0.074 0.000 1.892 108 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 108 A C 2.350 179.864 177.584 -0.117 0.000 1.188 108 A CA 2.571 54.561 52.037 -0.078 0.000 0.631 108 A CB -0.601 18.373 19.000 -0.042 0.000 0.822 108 A HN 0.572 nan 8.150 nan 0.000 0.447 109 K N -0.744 119.608 120.400 -0.080 0.000 2.032 109 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 109 K C 2.272 178.773 176.600 -0.166 0.000 1.048 109 K CA 1.783 58.008 56.287 -0.103 0.000 0.927 109 K CB -0.202 32.319 32.500 0.035 0.000 0.712 109 K HN 0.550 nan 8.250 nan 0.000 0.441 110 Q N -0.087 119.652 119.800 -0.101 0.000 2.084 110 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 110 Q C 2.225 178.152 176.000 -0.123 0.000 0.978 110 Q CA 1.485 57.233 55.803 -0.093 0.000 0.844 110 Q CB -0.348 28.352 28.738 -0.062 0.000 0.898 110 Q HN 0.450 nan 8.270 nan 0.000 0.426 111 A N 1.164 123.906 122.820 -0.129 0.000 1.933 111 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 111 A C 2.180 179.656 177.584 -0.181 0.000 1.175 111 A CA 1.088 53.047 52.037 -0.130 0.000 0.628 111 A CB -0.656 18.277 19.000 -0.112 0.000 0.814 111 A HN 0.287 nan 8.150 nan 0.000 0.444 112 I N -0.313 120.099 120.570 -0.264 0.000 2.202 112 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 112 I C 2.437 178.360 176.117 -0.323 0.000 1.091 112 I CA 1.233 62.312 61.300 -0.369 0.000 1.368 112 I CB -0.354 37.266 38.000 -0.633 0.000 1.058 112 I HN 0.346 nan 8.210 nan 0.000 0.410 113 E N 1.052 121.080 120.200 -0.287 0.000 2.085 113 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 113 E C 2.255 178.795 176.600 -0.101 0.000 0.994 113 E CA 1.604 57.920 56.400 -0.141 0.000 0.801 113 E CB -0.339 29.312 29.700 -0.080 0.000 0.743 113 E HN 0.523 nan 8.360 nan 0.000 0.453 114 A N -0.025 122.731 122.820 -0.108 0.000 2.119 114 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 114 A C 1.837 179.366 177.584 -0.092 0.000 1.153 114 A CA 1.610 53.599 52.037 -0.080 0.000 0.692 114 A CB -0.018 18.941 19.000 -0.069 0.000 0.799 114 A HN 0.378 nan 8.150 nan 0.000 0.458 115 G N -2.984 105.726 108.800 -0.149 0.000 2.370 115 G HA2 0.281 4.241 3.960 -0.000 0.000 0.174 115 G HA3 0.281 4.241 3.960 -0.000 0.000 0.174 115 G C 0.299 174.981 174.900 -0.364 0.000 1.002 115 G CA 0.002 44.983 45.100 -0.198 0.000 0.730 115 G HN 1.296 nan 8.290 nan 0.000 0.497 116 A N 0.064 122.714 122.820 -0.284 0.000 2.462 116 A HA 0.602 4.922 4.320 -0.000 0.000 0.243 116 A C 0.806 178.168 177.584 -0.369 0.000 1.076 116 A CA 0.950 52.829 52.037 -0.264 0.000 0.773 116 A CB 0.118 19.034 19.000 -0.140 0.000 1.010 116 A HN 0.551 nan 8.150 nan 0.000 0.493 117 H N 0.912 119.984 119.070 0.002 0.000 2.654 117 H HA 0.415 4.971 4.556 -0.000 0.000 0.264 117 H C -0.326 175.004 175.328 0.003 0.000 0.954 117 H CA 0.412 56.476 56.048 0.027 0.000 1.199 117 H CB 0.197 30.013 29.762 0.090 0.000 1.446 117 H HN 0.516 nan 8.280 nan 0.000 0.516 118 I N 0.701 121.313 120.570 0.070 0.000 2.686 118 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 118 I C -0.986 175.113 176.117 -0.030 0.000 1.114 118 I CA -0.842 60.465 61.300 0.010 0.000 1.038 118 I CB 3.106 41.094 38.000 -0.019 0.000 1.238 118 I HN -0.085 nan 8.210 nan 0.000 0.420 119 I N 4.290 124.837 120.570 -0.040 0.000 2.359 119 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 119 I C -0.229 175.851 176.117 -0.063 0.000 0.987 119 I CA -0.300 60.973 61.300 -0.046 0.000 1.225 119 I CB 1.243 39.225 38.000 -0.029 0.000 1.366 119 I HN 0.463 nan 8.210 nan 0.000 0.466 120 N N 5.134 123.798 118.700 -0.060 0.000 2.816 120 N HA 0.128 4.868 4.740 -0.000 0.000 0.236 120 N C -1.202 174.278 175.510 -0.051 0.000 1.076 120 N CA -0.425 52.580 53.050 -0.075 0.000 0.902 120 N CB 0.463 38.905 38.487 -0.075 0.000 1.149 120 N HN 0.389 nan 8.380 nan 0.000 0.506 121 D N 2.934 123.303 120.400 -0.052 0.000 2.359 121 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 121 D C 1.654 177.901 176.300 -0.090 0.000 1.118 121 D CA -0.544 53.451 54.000 -0.009 0.000 0.844 121 D CB 0.702 41.513 40.800 0.019 0.000 1.059 121 D HN 0.630 nan 8.370 nan 0.000 0.493 122 I N 0.259 120.757 120.570 -0.121 0.000 2.756 122 I HA 0.055 4.225 4.170 -0.000 0.000 0.262 122 I C 0.718 176.477 176.117 -0.596 0.000 1.225 122 I CA 0.449 61.494 61.300 -0.425 0.000 1.472 122 I CB -0.081 37.586 38.000 -0.555 0.000 1.094 122 I HN 0.231 nan 8.210 nan 0.000 0.454 123 W N 2.075 123.258 121.300 -0.195 0.000 3.239 123 W HA 0.479 5.139 4.660 -0.000 0.000 0.348 123 W C 1.630 178.060 176.519 -0.148 0.000 1.183 123 W CA 0.298 57.517 57.345 -0.210 0.000 1.819 123 W CB 0.333 29.641 29.460 -0.254 0.000 1.091 123 W HN 0.274 nan 8.180 nan 0.000 0.629 124 G N 1.467 110.269 108.800 0.004 0.000 2.356 124 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.296 124 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.296 124 G C 0.977 175.886 174.900 0.014 0.000 1.022 124 G CA 0.255 45.343 45.100 -0.020 0.000 0.961 124 G HN 1.182 nan 8.290 nan 0.000 0.510 125 A N -2.154 120.696 122.820 0.050 0.000 2.899 125 A HA -0.250 4.070 4.320 -0.000 0.000 0.257 125 A C 1.635 179.240 177.584 0.036 0.000 1.335 125 A CA 2.538 54.598 52.037 0.038 0.000 0.924 125 A CB -1.764 17.233 19.000 -0.004 0.000 1.105 125 A HN 0.982 nan 8.150 nan 0.000 0.765 126 K N -1.208 119.234 120.400 0.070 0.000 2.308 126 K HA 0.430 4.750 4.320 -0.000 0.000 0.197 126 K C 2.293 178.866 176.600 -0.044 0.000 1.049 126 K CA 0.800 57.105 56.287 0.030 0.000 0.991 126 K CB -0.009 32.537 32.500 0.077 0.000 0.836 126 K HN 0.696 nan 8.250 nan 0.000 0.500 127 A N 1.436 124.227 122.820 -0.049 0.000 1.874 127 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 127 A C 0.489 178.043 177.584 -0.051 0.000 1.189 127 A CA 1.025 52.940 52.037 -0.204 0.000 0.615 127 A CB 0.135 18.936 19.000 -0.331 0.000 0.830 127 A HN 0.141 nan 8.150 nan 0.000 0.443 128 E N -0.789 119.434 120.200 0.038 0.000 2.518 128 E HA 0.223 4.573 4.350 -0.000 0.000 0.240 128 E C -2.330 174.284 176.600 0.023 0.000 0.996 128 E CA -1.831 54.586 56.400 0.028 0.000 0.768 128 E CB 1.618 31.347 29.700 0.050 0.000 1.329 128 E HN 0.121 nan 8.360 nan 0.000 0.408 129 P HA -0.222 nan 4.420 nan 0.000 0.220 129 P C 0.700 178.002 177.300 0.002 0.000 1.144 129 P CA 1.146 64.245 63.100 -0.002 0.000 0.800 129 P CB 0.278 31.969 31.700 -0.014 0.000 0.772 130 K N -0.565 119.838 120.400 0.003 0.000 2.147 130 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 130 K C 1.947 178.557 176.600 0.017 0.000 1.049 130 K CA 0.902 57.192 56.287 0.005 0.000 0.936 130 K CB -1.346 31.154 32.500 -0.001 0.000 0.722 130 K HN 0.200 nan 8.250 nan 0.000 0.446 131 I N 0.459 121.043 120.570 0.024 0.000 2.423 131 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 131 I C 1.870 178.007 176.117 0.033 0.000 1.151 131 I CA 0.993 62.312 61.300 0.032 0.000 1.421 131 I CB -0.092 37.931 38.000 0.038 0.000 1.079 131 I HN 0.230 nan 8.210 nan 0.000 0.431 132 A N 0.163 122.995 122.820 0.021 0.000 1.930 132 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 132 A C 2.117 179.718 177.584 0.030 0.000 1.175 132 A CA 1.605 53.651 52.037 0.015 0.000 0.627 132 A CB -0.495 18.503 19.000 -0.004 0.000 0.815 132 A HN 0.531 nan 8.150 nan 0.000 0.443 133 E N -0.370 119.848 120.200 0.030 0.000 2.106 133 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 133 E C 1.972 178.619 176.600 0.079 0.000 0.984 133 E CA 1.097 57.519 56.400 0.037 0.000 0.806 133 E CB -0.229 29.478 29.700 0.011 0.000 0.750 133 E HN 0.404 nan 8.360 nan 0.000 0.458 134 V N 1.637 121.613 119.914 0.103 0.000 2.287 134 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 134 V C 2.367 178.626 176.094 0.274 0.000 1.053 134 V CA 1.962 64.392 62.300 0.215 0.000 1.027 134 V CB -0.828 31.095 31.823 0.166 0.000 0.646 134 V HN 0.321 nan 8.190 nan 0.000 0.447 135 A N 0.177 123.088 122.820 0.151 0.000 1.851 135 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 135 A C 2.494 180.145 177.584 0.112 0.000 1.195 135 A CA 2.619 54.727 52.037 0.118 0.000 0.622 135 A CB -1.184 17.846 19.000 0.051 0.000 0.831 135 A HN 0.626 nan 8.150 nan 0.000 0.444 136 A N -1.192 121.675 122.820 0.078 0.000 1.903 136 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 136 A C 2.204 179.816 177.584 0.047 0.000 1.191 136 A CA 2.213 54.282 52.037 0.052 0.000 0.638 136 A CB -1.126 17.898 19.000 0.039 0.000 0.823 136 A HN 0.824 nan 8.150 nan 0.000 0.451 137 H N -2.193 116.850 119.070 -0.045 0.000 2.326 137 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 137 H C 1.811 176.984 175.328 -0.259 0.000 1.081 137 H CA 2.026 57.965 56.048 -0.181 0.000 1.334 137 H CB -0.122 29.465 29.762 -0.291 0.000 1.385 137 H HN 0.586 nan 8.280 nan 0.000 0.504 138 Y N 0.541 120.807 120.300 -0.057 0.000 2.561 138 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 138 Y C 0.679 176.533 175.900 -0.077 0.000 1.141 138 Y CA 0.868 58.906 58.100 -0.103 0.000 1.303 138 Y CB 0.061 38.519 38.460 -0.003 0.000 1.015 138 Y HN 0.260 nan 8.280 nan 0.000 0.547 139 D N -0.200 120.235 120.400 0.058 0.000 2.775 139 D HA -0.144 4.496 4.640 -0.000 0.000 0.235 139 D C -0.730 175.610 176.300 0.067 0.000 1.120 139 D CA 0.710 54.731 54.000 0.035 0.000 0.708 139 D CB -1.125 39.672 40.800 -0.005 0.000 1.084 139 D HN 0.149 nan 8.370 nan 0.000 0.434 140 V N -3.003 116.964 119.914 0.088 0.000 2.713 140 V HA 0.896 5.016 4.120 -0.000 0.000 0.307 140 V C -2.265 173.857 176.094 0.048 0.000 1.052 140 V CA -1.908 60.438 62.300 0.078 0.000 0.967 140 V CB 1.803 33.671 31.823 0.074 0.000 1.019 140 V HN -0.076 nan 8.190 nan 0.000 0.459 141 P HA 0.437 nan 4.420 nan 0.000 0.271 141 P C -0.698 176.586 177.300 -0.027 0.000 1.216 141 P CA 0.140 63.244 63.100 0.007 0.000 0.776 141 P CB 0.626 32.330 31.700 0.006 0.000 0.881 142 I N 3.111 123.651 120.570 -0.050 0.000 2.498 142 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 142 I C -1.009 175.045 176.117 -0.106 0.000 1.032 142 I CA -1.126 60.135 61.300 -0.065 0.000 1.073 142 I CB 1.090 39.065 38.000 -0.043 0.000 1.251 142 I HN 0.145 nan 8.210 nan 0.000 0.426 143 I N 7.963 128.458 120.570 -0.124 0.000 2.325 143 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 143 I C -0.605 175.441 176.117 -0.118 0.000 1.019 143 I CA -0.303 60.908 61.300 -0.148 0.000 1.302 143 I CB 0.968 38.857 38.000 -0.185 0.000 1.401 143 I HN 0.387 nan 8.210 nan 0.000 0.485 144 L N 7.381 128.536 121.223 -0.115 0.000 2.272 144 L HA 0.466 4.805 4.340 -0.000 0.000 0.284 144 L C -0.001 176.809 176.870 -0.100 0.000 1.045 144 L CA -0.114 54.666 54.840 -0.101 0.000 0.842 144 L CB 0.664 42.661 42.059 -0.102 0.000 1.224 144 L HN 0.636 nan 8.230 nan 0.000 0.430 145 M N 3.047 122.561 119.600 -0.144 0.000 2.249 145 M HA 0.219 4.699 4.480 -0.000 0.000 0.351 145 M C 0.189 176.388 176.300 -0.167 0.000 1.180 145 M CA -0.465 54.728 55.300 -0.178 0.000 1.127 145 M CB 0.999 33.405 32.600 -0.323 0.000 1.546 145 M HN 0.528 nan 8.290 nan 0.000 0.461 146 H N 4.372 123.343 119.070 -0.164 0.000 2.886 146 H HA 0.187 4.743 4.556 -0.000 0.000 0.329 146 H C -1.357 173.841 175.328 -0.218 0.000 1.044 146 H CA 0.717 56.688 56.048 -0.128 0.000 1.456 146 H CB 0.580 30.311 29.762 -0.052 0.000 1.464 146 H HN 0.647 nan 8.280 nan 0.000 0.573 147 N N 2.781 120.910 118.700 -0.952 0.000 2.859 147 N HA 0.273 5.013 4.740 -0.000 0.000 0.250 147 N C -1.538 173.627 175.510 -0.576 0.000 1.341 147 N CA -0.626 51.961 53.050 -0.772 0.000 0.881 147 N CB 1.929 39.770 38.487 -1.077 0.000 1.516 147 N HN 0.882 nan 8.380 nan 0.000 0.503 148 R N -0.945 119.383 120.500 -0.287 0.000 2.741 148 R HA 0.414 4.754 4.340 -0.000 0.000 0.274 148 R C -1.057 175.339 176.300 0.161 0.000 1.029 148 R CA -0.703 55.409 56.100 0.021 0.000 0.880 148 R CB 0.122 30.401 30.300 -0.035 0.000 1.264 148 R HN 0.334 nan 8.270 nan 0.000 0.465 149 D N -0.170 120.329 120.400 0.164 0.000 2.388 149 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 149 D C -0.822 175.507 176.300 0.048 0.000 1.133 149 D CA -0.196 53.893 54.000 0.148 0.000 0.831 149 D CB -0.513 40.347 40.800 0.101 0.000 0.962 149 D HN 0.609 nan 8.370 nan 0.000 0.502 150 N N -1.645 117.052 118.700 -0.006 0.000 2.710 150 N HA 0.282 5.022 4.740 -0.000 0.000 0.257 150 N C -0.581 174.847 175.510 -0.136 0.000 1.327 150 N CA -0.833 52.182 53.050 -0.059 0.000 0.861 150 N CB 0.994 39.430 38.487 -0.084 0.000 1.532 150 N HN -0.146 nan 8.380 nan 0.000 0.499 151 M N -0.055 119.478 119.600 -0.112 0.000 2.771 151 M HA 0.288 4.768 4.480 -0.000 0.000 0.341 151 M C -0.632 175.566 176.300 -0.171 0.000 1.226 151 M CA -0.333 54.919 55.300 -0.080 0.000 0.955 151 M CB -0.559 32.103 32.600 0.104 0.000 1.318 151 M HN 0.431 nan 8.290 nan 0.000 0.514 152 N N 1.246 119.728 118.700 -0.365 0.000 2.767 152 N HA 0.263 5.003 4.740 -0.000 0.000 0.238 152 N C -1.593 173.735 175.510 -0.304 0.000 1.083 152 N CA 0.007 52.920 53.050 -0.229 0.000 0.964 152 N CB 0.283 38.688 38.487 -0.136 0.000 1.252 152 N HN 0.161 nan 8.380 nan 0.000 0.512 153 Y N -0.180 120.136 120.300 0.028 0.000 2.361 153 Y HA 0.334 4.884 4.550 -0.000 0.000 0.332 153 Y C 1.642 177.553 175.900 0.019 0.000 1.101 153 Y CA -0.884 57.232 58.100 0.026 0.000 1.137 153 Y CB 1.600 40.072 38.460 0.020 0.000 1.207 153 Y HN 0.272 nan 8.280 nan 0.000 0.463 154 R N 1.469 122.072 120.500 0.172 0.000 2.127 154 R HA -0.018 4.322 4.340 -0.000 0.000 0.217 154 R C -0.376 175.982 176.300 0.095 0.000 1.074 154 R CA 1.072 57.234 56.100 0.104 0.000 0.991 154 R CB 0.279 30.623 30.300 0.074 0.000 0.895 154 R HN 0.750 nan 8.270 nan 0.000 0.450 155 N N 0.261 119.027 118.700 0.111 0.000 3.049 155 N HA -0.045 4.695 4.740 -0.000 0.000 0.241 155 N C 0.149 175.675 175.510 0.028 0.000 1.323 155 N CA -0.165 52.916 53.050 0.051 0.000 0.824 155 N CB 0.816 39.325 38.487 0.036 0.000 1.557 155 N HN 0.096 nan 8.380 nan 0.000 0.612 156 L N 3.734 124.920 121.223 -0.062 0.000 2.011 156 L HA -0.172 4.168 4.340 -0.000 0.000 0.225 156 L C 1.815 178.559 176.870 -0.211 0.000 1.084 156 L CA 2.102 56.770 54.840 -0.287 0.000 0.791 156 L CB -0.294 41.520 42.059 -0.407 0.000 0.898 156 L HN 0.641 nan 8.230 nan 0.000 0.440 157 M N -1.185 118.329 119.600 -0.143 0.000 2.132 157 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 157 M C 2.400 178.665 176.300 -0.059 0.000 1.065 157 M CA 1.727 56.957 55.300 -0.116 0.000 1.122 157 M CB -1.428 31.120 32.600 -0.087 0.000 1.365 157 M HN 0.521 nan 8.290 nan 0.000 0.411 158 A N 0.429 123.237 122.820 -0.019 0.000 1.902 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 158 A C 1.825 179.437 177.584 0.047 0.000 1.181 158 A CA 1.906 53.952 52.037 0.016 0.000 0.623 158 A CB -0.679 18.336 19.000 0.024 0.000 0.818 158 A HN 0.401 nan 8.150 nan 0.000 0.443 159 D N -0.325 120.121 120.400 0.077 0.000 2.117 159 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 159 D C 2.039 178.422 176.300 0.140 0.000 0.987 159 D CA 1.417 55.511 54.000 0.156 0.000 0.829 159 D CB -0.386 40.605 40.800 0.319 0.000 0.961 159 D HN 0.507 nan 8.370 nan 0.000 0.460 160 M N 0.006 119.590 119.600 -0.026 0.000 2.080 160 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 160 M C 2.313 178.599 176.300 -0.023 0.000 1.068 160 M CA 1.170 56.318 55.300 -0.253 0.000 1.109 160 M CB -0.249 32.040 32.600 -0.518 0.000 1.342 160 M HN -0.035 nan 8.290 nan 0.000 0.405 161 I N 0.229 120.805 120.570 0.009 0.000 2.179 161 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 161 I C 2.736 178.940 176.117 0.145 0.000 1.088 161 I CA 1.435 62.781 61.300 0.076 0.000 1.357 161 I CB -0.548 37.482 38.000 0.051 0.000 1.051 161 I HN 0.274 nan 8.210 nan 0.000 0.409 162 A N 0.477 123.379 122.820 0.137 0.000 1.892 162 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 162 A C 1.985 179.692 177.584 0.205 0.000 1.188 162 A CA 2.423 54.567 52.037 0.178 0.000 0.631 162 A CB -0.792 18.291 19.000 0.140 0.000 0.822 162 A HN 0.400 nan 8.150 nan 0.000 0.447 163 D N -0.232 120.295 120.400 0.212 0.000 2.144 163 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 163 D C 1.905 178.320 176.300 0.191 0.000 0.984 163 D CA 0.967 55.099 54.000 0.219 0.000 0.834 163 D CB -0.332 40.677 40.800 0.347 0.000 0.955 163 D HN 0.465 nan 8.370 nan 0.000 0.465 164 L N -0.316 121.038 121.223 0.218 0.000 2.141 164 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 164 L C 2.361 179.309 176.870 0.129 0.000 1.094 164 L CA 0.665 55.597 54.840 0.155 0.000 0.763 164 L CB -0.282 41.868 42.059 0.151 0.000 0.908 164 L HN 0.035 nan 8.230 nan 0.000 0.437 165 Y N 1.087 121.435 120.300 0.081 0.000 2.242 165 Y HA -0.264 4.286 4.550 -0.000 0.000 0.291 165 Y C 2.228 178.160 175.900 0.053 0.000 1.137 165 Y CA 1.446 59.589 58.100 0.073 0.000 1.181 165 Y CB -0.225 38.283 38.460 0.081 0.000 0.989 165 Y HN 0.230 nan 8.280 nan 0.000 0.527 166 D N -0.680 119.643 120.400 -0.128 0.000 2.158 166 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 166 D C 2.320 178.516 176.300 -0.173 0.000 0.995 166 D CA 1.722 55.626 54.000 -0.160 0.000 0.846 166 D CB -0.304 40.483 40.800 -0.021 0.000 0.941 166 D HN 0.320 nan 8.370 nan 0.000 0.456 167 S N 0.035 115.666 115.700 -0.114 0.000 2.355 167 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 167 S C 2.200 176.706 174.600 -0.156 0.000 1.031 167 S CA 0.378 58.517 58.200 -0.101 0.000 0.993 167 S CB -0.090 63.074 63.200 -0.061 0.000 0.859 167 S HN 0.239 nan 8.310 nan 0.000 0.453 168 I N 1.338 121.785 120.570 -0.205 0.000 2.163 168 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 168 I C 2.487 178.456 176.117 -0.246 0.000 1.085 168 I CA 1.217 62.382 61.300 -0.224 0.000 1.347 168 I CB -0.275 37.646 38.000 -0.131 0.000 1.044 168 I HN 0.165 nan 8.210 nan 0.000 0.408 169 K N 1.560 121.696 120.400 -0.441 0.000 2.032 169 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 169 K C 1.859 178.363 176.600 -0.160 0.000 1.048 169 K CA 1.749 57.842 56.287 -0.323 0.000 0.927 169 K CB -0.440 31.804 32.500 -0.427 0.000 0.712 169 K HN 0.265 nan 8.250 nan 0.000 0.441 170 I N 0.165 120.647 120.570 -0.146 0.000 2.163 170 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 170 I C 2.278 178.357 176.117 -0.063 0.000 1.085 170 I CA 1.339 62.589 61.300 -0.084 0.000 1.347 170 I CB -0.431 37.529 38.000 -0.067 0.000 1.044 170 I HN 0.265 nan 8.210 nan 0.000 0.408 171 A N 0.741 123.515 122.820 -0.076 0.000 1.877 171 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 171 A C 2.328 179.888 177.584 -0.040 0.000 1.186 171 A CA 1.705 53.706 52.037 -0.059 0.000 0.620 171 A CB -0.448 18.499 19.000 -0.087 0.000 0.822 171 A HN 0.312 nan 8.150 nan 0.000 0.443 172 K N -0.565 119.810 120.400 -0.041 0.000 2.097 172 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 172 K C 1.473 178.071 176.600 -0.002 0.000 1.050 172 K CA 1.256 57.539 56.287 -0.007 0.000 0.938 172 K CB -0.182 32.332 32.500 0.023 0.000 0.718 172 K HN 0.367 nan 8.250 nan 0.000 0.442 173 D N 0.859 121.251 120.400 -0.015 0.000 2.144 173 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 173 D C 1.634 177.930 176.300 -0.007 0.000 0.984 173 D CA 1.212 55.207 54.000 -0.009 0.000 0.834 173 D CB -0.131 40.658 40.800 -0.019 0.000 0.955 173 D HN 0.197 nan 8.370 nan 0.000 0.465 174 A N -0.427 122.387 122.820 -0.010 0.000 2.209 174 A HA 0.317 4.637 4.320 -0.000 0.000 0.212 174 A C 1.754 179.341 177.584 0.004 0.000 1.158 174 A CA 1.372 53.408 52.037 -0.003 0.000 0.742 174 A CB -0.274 18.725 19.000 -0.001 0.000 0.790 174 A HN 0.302 nan 8.150 nan 0.000 0.472 175 G N -1.734 107.068 108.800 0.004 0.000 2.131 175 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.223 175 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.223 175 G C 0.085 174.989 174.900 0.008 0.000 0.990 175 G CA -0.055 45.049 45.100 0.007 0.000 0.671 175 G HN 0.771 nan 8.290 nan 0.000 0.521 176 V N 1.661 121.578 119.914 0.004 0.000 2.529 176 V HA 0.237 4.357 4.120 -0.000 0.000 0.292 176 V C 1.382 177.480 176.094 0.006 0.000 1.028 176 V CA 0.096 62.397 62.300 0.001 0.000 1.074 176 V CB 0.616 32.431 31.823 -0.014 0.000 0.958 176 V HN 0.428 nan 8.190 nan 0.000 0.481 177 R N 3.275 123.778 120.500 0.006 0.000 2.490 177 R HA 0.157 4.497 4.340 -0.000 0.000 0.278 177 R C 0.790 177.105 176.300 0.026 0.000 1.069 177 R CA -0.735 55.370 56.100 0.008 0.000 1.080 177 R CB 0.561 30.853 30.300 -0.014 0.000 1.030 177 R HN 0.668 nan 8.270 nan 0.000 0.491 178 D N 2.316 122.755 120.400 0.066 0.000 2.170 178 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 178 D C 1.053 177.401 176.300 0.081 0.000 1.004 178 D CA 1.849 55.955 54.000 0.176 0.000 0.860 178 D CB 0.175 41.062 40.800 0.146 0.000 0.931 178 D HN 0.548 nan 8.370 nan 0.000 0.448 179 E N -0.072 120.039 120.200 -0.149 0.000 2.472 179 E HA -0.022 4.328 4.350 -0.000 0.000 0.200 179 E C 0.885 177.473 176.600 -0.020 0.000 1.046 179 E CA 0.329 56.511 56.400 -0.365 0.000 0.871 179 E CB -0.215 29.176 29.700 -0.514 0.000 0.806 179 E HN 0.381 nan 8.360 nan 0.000 0.533 180 N N -0.449 118.259 118.700 0.013 0.000 2.203 180 N HA 0.207 4.947 4.740 -0.000 0.000 0.207 180 N C -0.572 174.936 175.510 -0.002 0.000 1.130 180 N CA -0.156 52.910 53.050 0.027 0.000 0.861 180 N CB 0.762 39.257 38.487 0.013 0.000 1.005 180 N HN 0.032 nan 8.380 nan 0.000 0.507 181 I N 1.854 122.424 120.570 0.001 0.000 2.336 181 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 181 I C -0.565 175.521 176.117 -0.053 0.000 0.991 181 I CA -0.449 60.774 61.300 -0.128 0.000 1.227 181 I CB 1.282 39.013 38.000 -0.448 0.000 1.366 181 I HN -0.144 nan 8.210 nan 0.000 0.466 182 I N 6.991 127.501 120.570 -0.101 0.000 2.465 182 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 182 I C -0.379 175.690 176.117 -0.080 0.000 1.014 182 I CA -0.575 60.682 61.300 -0.071 0.000 1.093 182 I CB 1.711 39.592 38.000 -0.200 0.000 1.267 182 I HN 0.339 nan 8.210 nan 0.000 0.431 183 L N 4.417 125.642 121.223 0.003 0.000 2.358 183 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 183 L C -0.634 176.246 176.870 0.017 0.000 1.032 183 L CA -0.603 54.242 54.840 0.010 0.000 0.805 183 L CB 1.225 43.331 42.059 0.078 0.000 1.253 183 L HN 0.526 nan 8.230 nan 0.000 0.452 184 D N 0.281 120.685 120.400 0.007 0.000 2.966 184 D HA 0.220 4.860 4.640 -0.000 0.000 0.222 184 D C -2.366 173.946 176.300 0.020 0.000 1.292 184 D CA -1.417 52.585 54.000 0.002 0.000 0.907 184 D CB 2.927 43.695 40.800 -0.053 0.000 1.621 184 D HN 0.117 nan 8.370 nan 0.000 0.557 185 P HA 0.154 nan 4.420 nan 0.000 0.245 185 P C 0.745 178.079 177.300 0.056 0.000 1.212 185 P CA 0.494 63.605 63.100 0.018 0.000 0.774 185 P CB 0.070 31.760 31.700 -0.018 0.000 0.999 186 G N 1.229 110.053 108.800 0.041 0.000 2.350 186 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.298 186 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.298 186 G C 0.071 175.090 174.900 0.199 0.000 1.037 186 G CA -0.540 44.602 45.100 0.069 0.000 1.074 186 G HN 0.222 nan 8.290 nan 0.000 0.511 187 I N 0.192 120.828 120.570 0.111 0.000 2.668 187 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 187 I C 1.727 177.850 176.117 0.009 0.000 1.168 187 I CA 1.831 63.109 61.300 -0.037 0.000 1.424 187 I CB 0.159 38.082 38.000 -0.129 0.000 1.377 187 I HN 1.341 nan 8.210 nan 0.000 0.560 188 G N 5.928 114.645 108.800 -0.138 0.000 2.175 188 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 188 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 188 G C -0.062 174.629 174.900 -0.347 0.000 0.982 188 G CA -0.480 44.487 45.100 -0.222 0.000 0.641 188 G HN 0.425 nan 8.290 nan 0.000 0.527 189 F N 0.379 120.282 119.950 -0.079 0.000 2.499 189 F HA 0.632 5.159 4.527 0.000 0.000 0.333 189 F C 0.881 176.654 175.800 -0.045 0.000 1.138 189 F CA -0.118 57.822 58.000 -0.100 0.000 0.945 189 F CB 2.087 40.976 39.000 -0.186 0.000 1.181 189 F HN 0.990 nan 8.300 nan 0.000 0.435 190 A N 2.994 125.884 122.820 0.116 0.000 2.560 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.299 190 A C -0.236 177.480 177.584 0.220 0.000 1.484 190 A CA 1.014 53.134 52.037 0.138 0.000 0.749 190 A CB -1.875 17.203 19.000 0.130 0.000 1.072 190 A HN 0.715 nan 8.150 nan 0.000 0.426 191 K N -0.440 120.027 120.400 0.112 0.000 2.543 191 K HA 0.490 4.810 4.320 -0.000 0.000 0.255 191 K C 0.244 176.842 176.600 -0.003 0.000 0.934 191 K CA -0.032 56.297 56.287 0.070 0.000 0.810 191 K CB 1.841 34.325 32.500 -0.027 0.000 1.315 191 K HN 0.637 nan 8.250 nan 0.000 0.433 192 T N -0.947 113.606 114.554 -0.002 0.000 2.788 192 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 192 T C -1.879 172.773 174.700 -0.081 0.000 1.007 192 T CA -1.428 60.648 62.100 -0.039 0.000 1.005 192 T CB 0.811 69.665 68.868 -0.024 0.000 1.012 192 T HN 0.164 nan 8.240 nan 0.000 0.530 193 P HA -0.102 nan 4.420 nan 0.000 0.216 193 P C 1.145 178.431 177.300 -0.025 0.000 1.150 193 P CA 1.193 64.231 63.100 -0.102 0.000 0.843 193 P CB 0.037 31.470 31.700 -0.446 0.000 0.787 194 E N -0.872 119.301 120.200 -0.044 0.000 2.112 194 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 194 E C 2.115 178.698 176.600 -0.030 0.000 0.979 194 E CA 0.948 57.351 56.400 0.005 0.000 0.814 194 E CB -0.711 28.995 29.700 0.011 0.000 0.762 194 E HN 0.356 nan 8.360 nan 0.000 0.460 195 Q N 0.285 120.043 119.800 -0.070 0.000 2.167 195 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 195 Q C 1.645 177.540 176.000 -0.174 0.000 0.970 195 Q CA 0.843 56.569 55.803 -0.129 0.000 0.855 195 Q CB -0.002 28.645 28.738 -0.152 0.000 0.911 195 Q HN 0.225 nan 8.270 nan 0.000 0.438 196 N N 0.474 119.054 118.700 -0.201 0.000 2.166 196 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 196 N C 1.730 177.073 175.510 -0.278 0.000 1.019 196 N CA 0.998 53.821 53.050 -0.379 0.000 0.856 196 N CB -0.085 37.972 38.487 -0.717 0.000 0.993 196 N HN 0.244 nan 8.380 nan 0.000 0.426 197 L N 1.015 122.209 121.223 -0.049 0.000 2.056 197 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 197 L C 2.442 179.323 176.870 0.018 0.000 1.078 197 L CA 1.022 55.917 54.840 0.091 0.000 0.749 197 L CB -0.337 41.817 42.059 0.157 0.000 0.901 197 L HN 0.223 nan 8.230 nan 0.000 0.433 198 E N 0.486 120.668 120.200 -0.030 0.000 2.072 198 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 198 E C 2.211 178.767 176.600 -0.074 0.000 0.985 198 E CA 1.123 57.494 56.400 -0.048 0.000 0.801 198 E CB 0.034 29.693 29.700 -0.068 0.000 0.750 198 E HN 0.432 nan 8.360 nan 0.000 0.452 199 A N 1.275 124.023 122.820 -0.119 0.000 1.877 199 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 199 A C 2.224 179.764 177.584 -0.073 0.000 1.186 199 A CA 1.672 53.632 52.037 -0.128 0.000 0.620 199 A CB -0.471 18.420 19.000 -0.182 0.000 0.822 199 A HN 0.294 nan 8.150 nan 0.000 0.443 200 M N -0.880 118.687 119.600 -0.054 0.000 2.106 200 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 200 M C 2.196 178.511 176.300 0.025 0.000 1.068 200 M CA 1.910 57.219 55.300 0.014 0.000 1.100 200 M CB -1.100 31.553 32.600 0.090 0.000 1.351 200 M HN 0.565 nan 8.290 nan 0.000 0.404 201 R N 0.156 120.666 120.500 0.017 0.000 2.235 201 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 201 R C 0.740 177.042 176.300 0.004 0.000 1.059 201 R CA 0.909 57.020 56.100 0.018 0.000 0.997 201 R CB 0.137 30.445 30.300 0.015 0.000 0.884 201 R HN 0.396 nan 8.270 nan 0.000 0.462 202 N N -0.043 118.652 118.700 -0.010 0.000 2.238 202 N HA 0.039 4.779 4.740 -0.000 0.000 0.235 202 N C 0.716 176.219 175.510 -0.012 0.000 1.209 202 N CA -0.066 52.975 53.050 -0.015 0.000 0.879 202 N CB 0.733 39.202 38.487 -0.031 0.000 1.136 202 N HN 0.208 nan 8.380 nan 0.000 0.517 203 L N 1.504 122.727 121.223 -0.001 0.000 2.191 203 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 203 L C 2.560 179.445 176.870 0.024 0.000 1.103 203 L CA 1.266 56.112 54.840 0.010 0.000 0.769 203 L CB -0.075 42.000 42.059 0.026 0.000 0.908 203 L HN 0.244 nan 8.230 nan 0.000 0.438 204 E N 0.040 120.254 120.200 0.023 0.000 2.331 204 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 204 E C 1.585 178.200 176.600 0.025 0.000 1.008 204 E CA 1.198 57.614 56.400 0.027 0.000 0.843 204 E CB -0.311 29.399 29.700 0.016 0.000 0.761 204 E HN 0.615 nan 8.360 nan 0.000 0.507 205 Q N 0.223 120.033 119.800 0.016 0.000 2.297 205 Q HA 0.092 4.432 4.340 -0.000 0.000 0.204 205 Q C 2.343 178.362 176.000 0.032 0.000 0.962 205 Q CA 0.589 56.401 55.803 0.014 0.000 0.879 205 Q CB -0.003 28.735 28.738 0.000 0.000 0.947 205 Q HN 0.350 nan 8.270 nan 0.000 0.462 206 L N 0.716 121.966 121.223 0.045 0.000 2.362 206 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 206 L C 1.432 178.369 176.870 0.110 0.000 1.134 206 L CA 0.334 55.221 54.840 0.077 0.000 0.807 206 L CB -0.421 41.687 42.059 0.082 0.000 0.927 206 L HN 0.263 nan 8.230 nan 0.000 0.447 207 N N 0.395 119.149 118.700 0.091 0.000 2.289 207 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 207 N C 1.967 177.517 175.510 0.065 0.000 1.016 207 N CA 1.547 54.655 53.050 0.096 0.000 0.872 207 N CB -0.502 38.020 38.487 0.058 0.000 0.973 207 N HN 0.374 nan 8.380 nan 0.000 0.433 208 V N -1.460 118.480 119.914 0.044 0.000 2.828 208 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 208 V C 1.892 178.008 176.094 0.037 0.000 1.101 208 V CA 1.225 63.538 62.300 0.022 0.000 1.123 208 V CB -0.690 31.139 31.823 0.011 0.000 0.704 208 V HN 0.012 nan 8.190 nan 0.000 0.493 209 L N 1.615 122.896 121.223 0.097 0.000 2.291 209 L HA 0.374 4.714 4.340 -0.000 0.000 0.214 209 L C 2.136 179.023 176.870 0.028 0.000 1.120 209 L CA 1.471 56.399 54.840 0.148 0.000 0.799 209 L CB -1.231 41.011 42.059 0.304 0.000 0.925 209 L HN 0.727 nan 8.230 nan 0.000 0.446 210 G N -2.349 106.468 108.800 0.027 0.000 2.132 210 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.234 210 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.234 210 G C -0.010 174.891 174.900 0.002 0.000 0.989 210 G CA 0.104 45.171 45.100 -0.055 0.000 0.676 210 G HN 0.312 nan 8.290 nan 0.000 0.522 211 Y N -0.440 120.105 120.300 0.408 0.000 2.549 211 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 211 Y C -1.988 174.115 175.900 0.338 0.000 1.053 211 Y CA -2.674 55.643 58.100 0.361 0.000 1.105 211 Y CB 1.442 40.016 38.460 0.191 0.000 1.258 211 Y HN -0.041 nan 8.280 nan 0.000 0.478 212 P HA 0.116 nan 4.420 nan 0.000 0.269 212 P C -1.153 176.283 177.300 0.226 0.000 1.215 212 P CA -0.099 63.018 63.100 0.028 0.000 0.780 212 P CB 0.707 32.315 31.700 -0.153 0.000 0.898 213 V N 3.632 123.703 119.914 0.262 0.000 2.540 213 V HA 0.372 4.492 4.120 -0.000 0.000 0.302 213 V C -0.023 176.238 176.094 0.277 0.000 1.035 213 V CA -0.709 61.724 62.300 0.222 0.000 0.873 213 V CB 1.662 33.600 31.823 0.191 0.000 0.992 213 V HN 0.414 nan 8.190 nan 0.000 0.428 214 L N 5.280 126.615 121.223 0.188 0.000 2.309 214 L HA 0.730 5.070 4.340 -0.000 0.000 0.282 214 L C -0.995 175.943 176.870 0.113 0.000 1.036 214 L CA -0.572 54.375 54.840 0.179 0.000 0.806 214 L CB 1.532 43.581 42.059 -0.016 0.000 1.220 214 L HN 0.639 nan 8.230 nan 0.000 0.429 215 L N 4.588 125.886 121.223 0.125 0.000 2.305 215 L HA 0.737 5.077 4.340 -0.000 0.000 0.284 215 L C -0.152 176.775 176.870 0.096 0.000 1.013 215 L CA 0.068 54.968 54.840 0.100 0.000 0.819 215 L CB 1.522 43.644 42.059 0.105 0.000 1.227 215 L HN 0.628 nan 8.230 nan 0.000 0.417 216 G N 1.670 110.525 108.800 0.092 0.000 2.588 216 G HA2 0.463 4.423 3.960 -0.000 0.000 0.312 216 G HA3 0.463 4.423 3.960 -0.000 0.000 0.312 216 G C 0.240 175.233 174.900 0.155 0.000 1.257 216 G CA 0.277 45.441 45.100 0.107 0.000 0.994 216 G HN 0.735 nan 8.290 nan 0.000 0.498 217 T N -1.658 113.005 114.554 0.183 0.000 3.041 217 T HA 0.254 4.604 4.350 -0.000 0.000 0.276 217 T C 1.222 176.075 174.700 0.255 0.000 0.948 217 T CA 0.180 62.452 62.100 0.287 0.000 0.885 217 T CB 0.276 69.353 68.868 0.349 0.000 1.175 217 T HN 0.521 nan 8.240 nan 0.000 0.529 218 S N 2.220 118.041 115.700 0.201 0.000 2.596 218 S HA 0.094 4.564 4.470 -0.000 0.000 0.298 218 S C 0.905 175.652 174.600 0.245 0.000 1.255 218 S CA 0.051 58.384 58.200 0.222 0.000 1.083 218 S CB -0.498 62.850 63.200 0.247 0.000 0.837 218 S HN 0.567 nan 8.310 nan 0.000 0.499 219 R N 1.197 121.772 120.500 0.124 0.000 3.863 219 R HA -0.162 4.178 4.340 -0.000 0.000 0.313 219 R C -0.199 176.127 176.300 0.043 0.000 1.202 219 R CA 1.148 57.264 56.100 0.028 0.000 0.852 219 R CB -1.690 28.559 30.300 -0.085 0.000 1.292 219 R HN 0.634 nan 8.270 nan 0.000 0.519 220 K N 0.178 120.641 120.400 0.105 0.000 2.258 220 K HA 0.103 4.423 4.320 -0.000 0.000 0.264 220 K C 1.265 177.935 176.600 0.116 0.000 1.007 220 K CA 0.267 56.650 56.287 0.159 0.000 0.941 220 K CB 1.127 33.829 32.500 0.337 0.000 0.966 220 K HN -0.027 nan 8.250 nan 0.000 0.480 221 S N 2.027 117.802 115.700 0.126 0.000 2.407 221 S HA -0.214 4.256 4.470 -0.000 0.000 0.235 221 S C 1.644 176.344 174.600 0.167 0.000 1.036 221 S CA 1.922 60.186 58.200 0.106 0.000 1.013 221 S CB -0.355 62.888 63.200 0.071 0.000 0.820 221 S HN 0.595 nan 8.310 nan 0.000 0.476 222 F N -0.043 119.918 119.950 0.018 0.000 2.407 222 F HA 0.195 4.722 4.527 -0.000 0.000 0.299 222 F C 1.704 177.560 175.800 0.092 0.000 1.097 222 F CA 0.453 58.486 58.000 0.055 0.000 1.422 222 F CB -0.387 38.626 39.000 0.021 0.000 1.067 222 F HN 0.169 nan 8.300 nan 0.000 0.539 223 I N 1.579 121.766 120.570 -0.638 0.000 2.202 223 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 223 I C 2.910 178.910 176.117 -0.195 0.000 1.091 223 I CA 1.372 62.366 61.300 -0.510 0.000 1.368 223 I CB -1.165 36.556 38.000 -0.464 0.000 1.058 223 I HN 0.357 nan 8.210 nan 0.000 0.410 224 G N -0.055 108.686 108.800 -0.099 0.000 2.442 224 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 224 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 224 G C 1.658 176.565 174.900 0.012 0.000 1.141 224 G CA 0.972 46.053 45.100 -0.032 0.000 0.763 224 G HN 0.477 nan 8.290 nan 0.000 0.554 225 H N 0.089 119.138 119.070 -0.034 0.000 2.395 225 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 225 H C 2.459 177.777 175.328 -0.017 0.000 1.070 225 H CA 1.350 57.395 56.048 -0.006 0.000 1.356 225 H CB 0.130 29.914 29.762 0.036 0.000 1.401 225 H HN 0.197 nan 8.280 nan 0.000 0.524 226 V N 1.271 121.108 119.914 -0.127 0.000 2.323 226 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 226 V C 2.804 178.803 176.094 -0.157 0.000 1.041 226 V CA 1.465 63.665 62.300 -0.168 0.000 1.025 226 V CB -0.356 31.419 31.823 -0.080 0.000 0.656 226 V HN 0.326 nan 8.190 nan 0.000 0.451 227 L N -0.757 120.393 121.223 -0.123 0.000 2.375 227 L HA 0.172 4.512 4.340 -0.000 0.000 0.215 227 L C 0.841 177.661 176.870 -0.085 0.000 1.108 227 L CA 0.552 55.334 54.840 -0.097 0.000 0.830 227 L CB -0.241 41.765 42.059 -0.088 0.000 0.959 227 L HN 0.387 nan 8.230 nan 0.000 0.457 228 D N 0.933 121.281 120.400 -0.087 0.000 2.760 228 D HA -0.179 4.461 4.640 -0.000 0.000 0.244 228 D C -0.787 175.485 176.300 -0.046 0.000 1.123 228 D CA 0.605 54.567 54.000 -0.063 0.000 0.719 228 D CB -0.980 39.780 40.800 -0.066 0.000 1.045 228 D HN 0.104 nan 8.370 nan 0.000 0.426 229 L N 0.517 121.713 121.223 -0.044 0.000 2.408 229 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 229 L C -1.758 175.091 176.870 -0.035 0.000 0.986 229 L CA -1.858 52.958 54.840 -0.040 0.000 0.820 229 L CB 2.180 44.210 42.059 -0.048 0.000 1.303 229 L HN -0.080 nan 8.230 nan 0.000 0.411 230 P HA -0.037 nan 4.420 nan 0.000 0.271 230 P C 0.780 178.057 177.300 -0.038 0.000 1.244 230 P CA -0.197 62.885 63.100 -0.029 0.000 0.793 230 P CB 1.151 32.835 31.700 -0.026 0.000 0.984 231 V N 0.616 120.505 119.914 -0.041 0.000 2.594 231 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 231 V C 2.034 178.085 176.094 -0.071 0.000 1.069 231 V CA 2.349 64.615 62.300 -0.056 0.000 1.082 231 V CB -1.172 30.615 31.823 -0.061 0.000 0.680 231 V HN 0.685 nan 8.190 nan 0.000 0.469 232 E N -0.723 119.441 120.200 -0.060 0.000 2.489 232 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 232 E C 0.847 177.419 176.600 -0.047 0.000 1.057 232 E CA 0.373 56.737 56.400 -0.060 0.000 0.866 232 E CB -0.043 29.626 29.700 -0.051 0.000 0.916 232 E HN 0.620 nan 8.360 nan 0.000 0.500 233 E N 1.149 121.322 120.200 -0.045 0.000 2.609 233 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 233 E C 0.317 176.891 176.600 -0.045 0.000 1.013 233 E CA -0.129 56.247 56.400 -0.040 0.000 1.093 233 E CB 0.423 30.101 29.700 -0.036 0.000 1.129 233 E HN 0.251 nan 8.360 nan 0.000 0.450 234 R N 0.236 120.707 120.500 -0.049 0.000 2.507 234 R HA 0.280 4.620 4.340 -0.000 0.000 0.298 234 R C 1.843 178.120 176.300 -0.039 0.000 0.999 234 R CA -0.101 55.966 56.100 -0.055 0.000 1.082 234 R CB 0.384 30.646 30.300 -0.064 0.000 1.246 234 R HN 0.109 nan 8.270 nan 0.000 0.553 235 L N 0.915 122.122 121.223 -0.026 0.000 2.027 235 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 235 L C 1.372 178.235 176.870 -0.010 0.000 1.074 235 L CA 1.749 56.584 54.840 -0.008 0.000 0.745 235 L CB 0.184 42.241 42.059 -0.004 0.000 0.898 235 L HN 0.091 nan 8.230 nan 0.000 0.433 236 E N 0.092 120.279 120.200 -0.020 0.000 2.051 236 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 236 E C 2.024 178.604 176.600 -0.034 0.000 0.991 236 E CA 1.285 57.672 56.400 -0.022 0.000 0.799 236 E CB -0.731 28.954 29.700 -0.025 0.000 0.748 236 E HN 0.593 nan 8.360 nan 0.000 0.449 237 G N 0.060 108.826 108.800 -0.057 0.000 2.442 237 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 237 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 237 G C 1.638 176.489 174.900 -0.082 0.000 1.141 237 G CA 1.482 46.528 45.100 -0.091 0.000 0.763 237 G HN 0.251 nan 8.290 nan 0.000 0.554 238 T N 1.060 115.584 114.554 -0.050 0.000 2.684 238 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 238 T C 2.522 177.233 174.700 0.020 0.000 1.036 238 T CA 1.521 63.620 62.100 -0.001 0.000 1.148 238 T CB -0.726 68.163 68.868 0.035 0.000 0.863 238 T HN 0.359 nan 8.240 nan 0.000 0.436 239 G N 1.148 109.957 108.800 0.013 0.000 2.442 239 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 239 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 239 G C 1.816 176.728 174.900 0.020 0.000 1.141 239 G CA 1.000 46.112 45.100 0.020 0.000 0.763 239 G HN 0.601 nan 8.290 nan 0.000 0.554 240 A N 0.719 123.544 122.820 0.008 0.000 1.933 240 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 240 A C 2.659 180.264 177.584 0.034 0.000 1.175 240 A CA 2.738 54.782 52.037 0.012 0.000 0.628 240 A CB -0.992 18.004 19.000 -0.005 0.000 0.814 240 A HN 0.561 nan 8.150 nan 0.000 0.444 241 T N -3.237 111.344 114.554 0.045 0.000 2.942 241 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 241 T C 1.683 176.440 174.700 0.096 0.000 1.062 241 T CA 1.233 63.393 62.100 0.099 0.000 1.139 241 T CB -0.539 68.428 68.868 0.166 0.000 0.883 241 T HN 0.036 nan 8.240 nan 0.000 0.468 242 V N 1.072 121.032 119.914 0.077 0.000 2.307 242 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 242 V C 3.131 179.259 176.094 0.057 0.000 1.045 242 V CA 1.594 63.936 62.300 0.070 0.000 1.024 242 V CB -0.877 30.983 31.823 0.062 0.000 0.651 242 V HN 0.655 nan 8.190 nan 0.000 0.449 243 C N -0.653 118.674 119.300 0.046 0.000 2.432 243 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 243 C C 2.630 177.644 174.990 0.040 0.000 1.249 243 C CA 0.941 59.981 59.018 0.037 0.000 1.725 243 C CB -1.017 26.739 27.740 0.028 0.000 2.028 243 C HN 0.585 nan 8.230 nan 0.000 0.477 244 L N 1.833 123.084 121.223 0.046 0.000 2.042 244 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 244 L C 2.432 179.334 176.870 0.053 0.000 1.076 244 L CA 2.372 57.241 54.840 0.048 0.000 0.749 244 L CB -1.268 40.826 42.059 0.058 0.000 0.893 244 L HN 0.348 nan 8.230 nan 0.000 0.432 245 G N -0.601 108.238 108.800 0.065 0.000 2.422 245 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 245 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 245 G C 1.622 176.559 174.900 0.062 0.000 1.146 245 G CA 1.122 46.264 45.100 0.070 0.000 0.769 245 G HN 0.474 nan 8.290 nan 0.000 0.547 246 I N -0.018 120.584 120.570 0.053 0.000 2.233 246 I HA -0.070 4.100 4.170 -0.000 0.000 0.243 246 I C 2.697 178.835 176.117 0.035 0.000 1.093 246 I CA 0.833 62.159 61.300 0.043 0.000 1.380 246 I CB -0.149 37.872 38.000 0.034 0.000 1.067 246 I HN 0.084 nan 8.210 nan 0.000 0.413 247 E N 1.786 122.005 120.200 0.031 0.000 2.130 247 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 247 E C 1.793 178.409 176.600 0.027 0.000 0.998 247 E CA 1.500 57.915 56.400 0.024 0.000 0.806 247 E CB 0.002 29.716 29.700 0.023 0.000 0.738 247 E HN 0.411 nan 8.360 nan 0.000 0.459 248 K N -1.322 119.099 120.400 0.036 0.000 2.487 248 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 248 K C 0.859 177.488 176.600 0.048 0.000 1.027 248 K CA 0.503 56.812 56.287 0.037 0.000 1.054 248 K CB 0.344 32.868 32.500 0.039 0.000 0.824 248 K HN 0.266 nan 8.250 nan 0.000 0.510 249 G N 0.595 109.429 108.800 0.055 0.000 2.148 249 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 249 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 249 G C 0.157 175.126 174.900 0.115 0.000 0.993 249 G CA -0.538 44.608 45.100 0.076 0.000 0.661 249 G HN 0.264 nan 8.290 nan 0.000 0.518 250 C N 0.613 119.973 119.300 0.101 0.000 2.662 250 C HA 0.485 4.945 4.460 -0.000 0.000 0.420 250 C C 1.782 176.820 174.990 0.079 0.000 1.314 250 C CA 0.327 59.417 59.018 0.119 0.000 1.963 250 C CB 1.035 28.843 27.740 0.113 0.000 2.686 250 C HN 0.593 nan 8.230 nan 0.000 0.609 251 E N 0.171 120.404 120.200 0.055 0.000 2.216 251 E HA 0.193 4.543 4.350 -0.000 0.000 0.192 251 E C -0.386 175.967 176.600 -0.413 0.000 0.973 251 E CA 0.832 57.095 56.400 -0.229 0.000 0.851 251 E CB 0.120 29.544 29.700 -0.460 0.000 0.804 251 E HN 0.644 nan 8.360 nan 0.000 0.477 252 F N -0.265 119.686 119.950 0.002 0.000 2.546 252 F HA 0.492 5.019 4.527 -0.000 0.000 0.320 252 F C -0.302 175.511 175.800 0.022 0.000 1.076 252 F CA -1.658 56.345 58.000 0.006 0.000 0.928 252 F CB 1.674 40.667 39.000 -0.011 0.000 1.189 252 F HN -0.317 nan 8.300 nan 0.000 0.465 253 V N 0.129 120.175 119.914 0.220 0.000 2.656 253 V HA 0.671 4.791 4.120 -0.000 0.000 0.307 253 V C -0.848 175.311 176.094 0.108 0.000 1.051 253 V CA -1.033 61.352 62.300 0.143 0.000 0.893 253 V CB 1.838 33.722 31.823 0.102 0.000 0.999 253 V HN 0.888 nan 8.190 nan 0.000 0.426 254 R N 3.397 123.941 120.500 0.073 0.000 2.246 254 R HA 0.782 5.122 4.340 -0.000 0.000 0.332 254 R C -0.969 175.327 176.300 -0.007 0.000 0.974 254 R CA -0.287 55.825 56.100 0.020 0.000 0.837 254 R CB 1.524 31.826 30.300 0.004 0.000 1.145 254 R HN 1.179 nan 8.270 nan 0.000 0.467 255 V N 1.282 121.170 119.914 -0.044 0.000 2.971 255 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 255 V C -0.294 175.748 176.094 -0.087 0.000 1.130 255 V CA -0.740 61.546 62.300 -0.024 0.000 0.964 255 V CB 2.014 33.856 31.823 0.033 0.000 1.029 255 V HN 0.871 nan 8.190 nan 0.000 0.427 256 H N 0.482 119.583 119.070 0.051 0.000 2.465 256 H HA 0.275 4.831 4.556 -0.000 0.000 0.289 256 H C 0.126 175.489 175.328 0.057 0.000 1.022 256 H CA 1.364 57.451 56.048 0.064 0.000 1.340 256 H CB 0.359 30.158 29.762 0.061 0.000 1.437 256 H HN 0.731 nan 8.280 nan 0.000 0.539 257 D N 1.306 121.801 120.400 0.158 0.000 2.499 257 D HA 0.067 4.707 4.640 -0.000 0.000 0.225 257 D C 0.694 177.026 176.300 0.054 0.000 1.124 257 D CA 0.021 54.079 54.000 0.097 0.000 0.938 257 D CB 1.991 42.836 40.800 0.075 0.000 1.014 257 D HN 0.092 nan 8.370 nan 0.000 0.517 258 V N 2.301 122.236 119.914 0.035 0.000 2.323 258 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 258 V C 2.577 178.663 176.094 -0.013 0.000 1.041 258 V CA 1.451 63.746 62.300 -0.008 0.000 1.025 258 V CB -0.262 31.534 31.823 -0.045 0.000 0.656 258 V HN 0.431 nan 8.190 nan 0.000 0.451 259 K N 0.343 120.741 120.400 -0.003 0.000 1.987 259 K HA -0.292 4.028 4.320 -0.000 0.000 0.216 259 K C 2.140 178.742 176.600 0.003 0.000 1.051 259 K CA 2.354 58.638 56.287 -0.004 0.000 0.942 259 K CB -0.203 32.299 32.500 0.004 0.000 0.722 259 K HN 0.426 nan 8.250 nan 0.000 0.444 260 E N 0.180 120.387 120.200 0.012 0.000 2.070 260 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 260 E C 2.013 178.622 176.600 0.016 0.000 1.004 260 E CA 1.914 58.323 56.400 0.014 0.000 0.805 260 E CB -0.092 29.619 29.700 0.019 0.000 0.744 260 E HN 0.354 nan 8.360 nan 0.000 0.451 261 M N 0.021 119.633 119.600 0.020 0.000 2.254 261 M HA 0.012 4.492 4.480 -0.000 0.000 0.265 261 M C 2.206 178.519 176.300 0.020 0.000 1.066 261 M CA 0.997 56.312 55.300 0.025 0.000 1.123 261 M CB -0.768 31.852 32.600 0.033 0.000 1.388 261 M HN -0.020 nan 8.290 nan 0.000 0.425 262 S N 0.777 116.482 115.700 0.007 0.000 2.353 262 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 262 S C 2.015 176.625 174.600 0.016 0.000 1.035 262 S CA 1.327 59.531 58.200 0.007 0.000 1.025 262 S CB -0.239 62.949 63.200 -0.021 0.000 0.902 262 S HN 0.452 nan 8.310 nan 0.000 0.440 263 R N 0.610 121.116 120.500 0.011 0.000 2.081 263 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 263 R C 2.475 178.784 176.300 0.015 0.000 1.131 263 R CA 1.477 57.584 56.100 0.012 0.000 0.960 263 R CB -0.352 29.954 30.300 0.009 0.000 0.856 263 R HN 0.425 nan 8.270 nan 0.000 0.436 264 M N -0.138 119.472 119.600 0.017 0.000 2.132 264 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 264 M C 2.539 178.852 176.300 0.021 0.000 1.065 264 M CA 1.588 56.898 55.300 0.018 0.000 1.122 264 M CB -0.343 32.269 32.600 0.020 0.000 1.365 264 M HN 0.235 nan 8.290 nan 0.000 0.411 265 A N 0.521 123.357 122.820 0.026 0.000 1.933 265 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 265 A C 2.187 179.786 177.584 0.024 0.000 1.175 265 A CA 1.858 53.913 52.037 0.030 0.000 0.628 265 A CB -0.608 18.417 19.000 0.042 0.000 0.814 265 A HN 0.446 nan 8.150 nan 0.000 0.444 266 K N -1.529 118.887 120.400 0.025 0.000 2.097 266 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 266 K C 1.992 178.600 176.600 0.013 0.000 1.050 266 K CA 1.636 57.935 56.287 0.020 0.000 0.938 266 K CB -0.190 32.324 32.500 0.023 0.000 0.718 266 K HN 0.371 nan 8.250 nan 0.000 0.442 267 M N 0.385 119.993 119.600 0.012 0.000 2.099 267 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 267 M C 1.812 178.118 176.300 0.008 0.000 1.067 267 M CA 1.434 56.739 55.300 0.009 0.000 1.124 267 M CB -0.129 32.476 32.600 0.009 0.000 1.353 267 M HN 0.114 nan 8.290 nan 0.000 0.410 268 M N 0.421 120.028 119.600 0.011 0.000 2.082 268 M HA -0.247 4.233 4.480 -0.000 0.000 0.258 268 M C 1.794 178.099 176.300 0.007 0.000 1.071 268 M CA 1.887 57.193 55.300 0.011 0.000 1.103 268 M CB -1.860 30.750 32.600 0.016 0.000 1.307 268 M HN 0.236 nan 8.290 nan 0.000 0.409 269 D N 0.391 120.794 120.400 0.006 0.000 2.133 269 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 269 D C 1.958 178.256 176.300 -0.003 0.000 1.001 269 D CA 1.942 55.942 54.000 -0.001 0.000 0.844 269 D CB -0.369 40.428 40.800 -0.005 0.000 0.944 269 D HN 0.402 nan 8.370 nan 0.000 0.447 270 A N 0.418 123.238 122.820 -0.000 0.000 1.902 270 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 270 A C 2.305 179.888 177.584 -0.002 0.000 1.181 270 A CA 1.562 53.598 52.037 -0.002 0.000 0.623 270 A CB -0.505 18.495 19.000 0.000 0.000 0.818 270 A HN 0.176 nan 8.150 nan 0.000 0.443 271 M N -0.550 119.050 119.600 0.000 0.000 2.123 271 M HA -0.011 4.469 4.480 -0.000 0.000 0.263 271 M C 2.089 178.388 176.300 -0.002 0.000 1.069 271 M CA 1.669 56.969 55.300 -0.000 0.000 1.133 271 M CB -0.474 32.127 32.600 0.002 0.000 1.356 271 M HN 0.640 nan 8.290 nan 0.000 0.415 272 I N -2.456 118.113 120.570 -0.002 0.000 3.291 272 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 272 I C 1.045 177.157 176.117 -0.009 0.000 1.294 272 I CA 0.711 62.008 61.300 -0.004 0.000 1.428 272 I CB -0.619 37.381 38.000 -0.001 0.000 1.070 272 I HN 0.437 nan 8.210 nan 0.000 0.478 273 G N 1.668 110.462 108.800 -0.009 0.000 2.142 273 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 273 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 273 G C 0.242 175.133 174.900 -0.015 0.000 1.015 273 G CA 0.249 45.341 45.100 -0.012 0.000 0.716 273 G HN 0.560 nan 8.290 nan 0.000 0.508 274 K N 0.000 120.392 120.400 -0.013 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 274 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543