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 2fml_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFASKAEEKN YYERQASLAE FLTWYHQQEL PEYEKPSLTV DXVLLCYNKE DATA SEQUENCE ADQLKVLLIQ RKGHPFRNSW ALPGGFVNRN ESTEDSVLRE TKEETGVVIS DATA SEQUENCE QENIEQLHSF SRPDRDPRGW VVTVSYLAFI GEEPLIAGDD AKEVHWFNLE DATA SEQUENCE RHGQHITLSH EDVEITLDLK TAASLGKDTL AFDHSEIIIK AFNRVVDKXE DATA SEQUENCE HEPQVLQVLG KDFTITEARK VFAKFLGVDY RSIDHSNFKK AXTQYFEELG DATA SEQUENCE EXXXXXXXPS KIYQLK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.392 176.000 -1.013 0.000 1.003 3 Q CA 0.000 55.123 55.803 -1.133 0.000 1.022 3 Q CB 0.000 28.461 28.738 -0.462 0.000 1.108 4 F N -0.193 119.741 119.950 -0.028 0.000 2.569 4 F HA 0.782 5.318 4.527 0.014 0.000 0.312 4 F C 0.712 176.524 175.800 0.021 0.000 1.109 4 F CA 0.233 58.230 58.000 -0.005 0.000 0.919 4 F CB 1.877 40.890 39.000 0.022 0.000 1.211 4 F HN 0.817 nan 8.300 nan 0.000 0.446 5 A N 1.315 124.230 122.820 0.159 0.000 3.276 5 A HA 0.125 4.453 4.320 0.014 0.000 0.229 5 A C 0.082 177.745 177.584 0.131 0.000 1.298 5 A CA 0.222 52.341 52.037 0.137 0.000 1.157 5 A CB -1.819 17.289 19.000 0.180 0.000 0.961 5 A HN 1.775 nan 8.150 nan 0.000 0.467 6 S N -0.634 115.163 115.700 0.162 0.000 2.607 6 S HA 0.688 5.166 4.470 0.014 0.000 0.273 6 S C 0.444 175.118 174.600 0.124 0.000 1.148 6 S CA 0.112 58.383 58.200 0.118 0.000 0.833 6 S CB 1.689 64.939 63.200 0.084 0.000 1.130 6 S HN 0.658 nan 8.310 nan 0.000 0.470 7 K N 0.872 121.335 120.400 0.104 0.000 2.044 7 K HA -0.127 4.201 4.320 0.014 0.000 0.210 7 K C 2.373 179.019 176.600 0.076 0.000 1.049 7 K CA 1.714 58.063 56.287 0.103 0.000 0.927 7 K CB -1.041 31.516 32.500 0.096 0.000 0.713 7 K HN 0.759 nan 8.250 nan 0.000 0.443 8 A N 1.676 124.534 122.820 0.063 0.000 1.892 8 A HA -0.263 4.065 4.320 0.014 0.000 0.218 8 A C 2.189 179.779 177.584 0.009 0.000 1.188 8 A CA 2.074 54.138 52.037 0.045 0.000 0.631 8 A CB -0.598 18.428 19.000 0.044 0.000 0.822 8 A HN 0.506 nan 8.150 nan 0.000 0.447 9 E N -0.467 119.741 120.200 0.013 0.000 2.077 9 E HA -0.261 4.098 4.350 0.014 0.000 0.193 9 E C 2.048 178.511 176.600 -0.228 0.000 0.989 9 E CA 1.389 57.786 56.400 -0.005 0.000 0.800 9 E CB -0.185 29.582 29.700 0.112 0.000 0.746 9 E HN 0.761 nan 8.360 nan 0.000 0.452 10 E N 0.711 120.654 120.200 -0.429 0.000 2.058 10 E HA -0.281 4.077 4.350 0.014 0.000 0.194 10 E C 2.134 178.393 176.600 -0.568 0.000 0.997 10 E CA 1.632 57.404 56.400 -1.048 0.000 0.801 10 E CB -0.078 29.337 29.700 -0.474 0.000 0.746 10 E HN 0.117 nan 8.360 nan 0.000 0.450 11 K N 0.366 120.637 120.400 -0.216 0.000 2.097 11 K HA -0.145 4.183 4.320 0.014 0.000 0.205 11 K C 1.835 178.347 176.600 -0.147 0.000 1.050 11 K CA 1.585 57.788 56.287 -0.140 0.000 0.938 11 K CB -0.141 32.473 32.500 0.189 0.000 0.718 11 K HN 0.202 nan 8.250 nan 0.000 0.442 12 N N 0.016 118.652 118.700 -0.108 0.000 2.416 12 N HA -0.193 4.555 4.740 0.014 0.000 0.177 12 N C 1.776 177.188 175.510 -0.164 0.000 1.036 12 N CA 0.776 53.768 53.050 -0.098 0.000 0.901 12 N CB -0.754 37.703 38.487 -0.049 0.000 0.976 12 N HN 0.329 nan 8.380 nan 0.000 0.444 13 Y N 0.997 121.116 120.300 -0.300 0.000 2.128 13 Y HA -0.267 4.291 4.550 0.014 0.000 0.284 13 Y C 1.697 177.348 175.900 -0.415 0.000 1.154 13 Y CA 1.756 59.647 58.100 -0.348 0.000 1.149 13 Y CB -0.493 37.716 38.460 -0.417 0.000 0.976 13 Y HN -0.058 nan 8.280 nan 0.000 0.505 14 Y N 0.559 120.562 120.300 -0.497 0.000 2.220 14 Y HA -0.166 4.392 4.550 0.014 0.000 0.291 14 Y C 2.435 178.255 175.900 -0.132 0.000 1.129 14 Y CA 1.730 59.577 58.100 -0.421 0.000 1.161 14 Y CB -0.304 37.646 38.460 -0.850 0.000 0.997 14 Y HN 0.201 nan 8.280 nan 0.000 0.522 15 E N -0.079 120.106 120.200 -0.025 0.000 2.077 15 E HA -0.188 4.170 4.350 0.014 0.000 0.193 15 E C 1.930 178.381 176.600 -0.249 0.000 0.989 15 E CA 1.313 57.601 56.400 -0.187 0.000 0.800 15 E CB -0.116 29.518 29.700 -0.109 0.000 0.746 15 E HN 0.479 nan 8.360 nan 0.000 0.452 16 R N -0.750 119.608 120.500 -0.237 0.000 2.316 16 R HA 0.122 4.470 4.340 0.014 0.000 0.201 16 R C 1.676 177.829 176.300 -0.246 0.000 0.888 16 R CA 0.252 56.226 56.100 -0.210 0.000 1.041 16 R CB 0.408 30.617 30.300 -0.152 0.000 1.115 16 R HN -0.027 nan 8.270 nan 0.000 0.559 17 Q N 0.227 119.782 119.800 -0.409 0.000 2.511 17 Q HA 0.325 4.673 4.340 0.014 0.000 0.236 17 Q C 0.251 175.979 176.000 -0.454 0.000 0.893 17 Q CA 0.511 56.049 55.803 -0.441 0.000 0.947 17 Q CB 0.554 28.935 28.738 -0.594 0.000 1.110 17 Q HN 0.213 nan 8.270 nan 0.000 0.591 18 A N 0.914 123.343 122.820 -0.652 0.000 2.429 18 A HA 0.399 4.727 4.320 0.014 0.000 0.242 18 A C 0.424 177.948 177.584 -0.100 0.000 1.088 18 A CA 0.173 52.002 52.037 -0.347 0.000 0.784 18 A CB -0.063 18.806 19.000 -0.219 0.000 1.038 18 A HN 0.359 nan 8.150 nan 0.000 0.501 19 S N 0.191 115.900 115.700 0.015 0.000 2.624 19 S HA 0.274 4.752 4.470 0.014 0.000 0.263 19 S C 1.045 175.719 174.600 0.124 0.000 1.287 19 S CA 0.093 58.322 58.200 0.049 0.000 0.990 19 S CB 0.489 63.730 63.200 0.068 0.000 0.950 19 S HN 1.156 nan 8.310 nan 0.000 0.561 20 L N 2.077 123.367 121.223 0.111 0.000 2.017 20 L HA 0.079 4.427 4.340 0.014 0.000 0.208 20 L C 2.358 179.366 176.870 0.231 0.000 1.073 20 L CA 2.423 57.368 54.840 0.176 0.000 0.745 20 L CB -1.756 40.363 42.059 0.101 0.000 0.894 20 L HN 1.107 nan 8.230 nan 0.000 0.432 21 A N 0.107 123.028 122.820 0.170 0.000 3.958 21 A HA -0.506 3.822 4.320 0.014 0.000 0.329 21 A C 1.985 179.693 177.584 0.207 0.000 1.874 21 A CA 3.379 55.513 52.037 0.162 0.000 0.886 21 A CB -1.925 17.150 19.000 0.126 0.000 1.111 21 A HN 0.721 nan 8.150 nan 0.000 0.396 22 E N -1.030 119.316 120.200 0.242 0.000 2.152 22 E HA -0.097 4.261 4.350 0.014 0.000 0.192 22 E C 1.989 178.826 176.600 0.395 0.000 0.983 22 E CA 1.273 57.864 56.400 0.319 0.000 0.818 22 E CB -0.423 29.495 29.700 0.364 0.000 0.758 22 E HN 0.828 nan 8.360 nan 0.000 0.467 23 F N 1.950 122.068 119.950 0.279 0.000 2.063 23 F HA -0.251 4.284 4.527 0.013 0.000 0.298 23 F C 2.057 178.052 175.800 0.325 0.000 1.109 23 F CA 1.762 59.938 58.000 0.294 0.000 1.212 23 F CB -0.030 39.063 39.000 0.154 0.000 0.973 23 F HN -0.039 nan 8.300 nan 0.000 0.480 24 L N -1.125 120.120 121.223 0.036 0.000 2.298 24 L HA -0.080 4.268 4.340 0.014 0.000 0.209 24 L C 2.292 179.193 176.870 0.052 0.000 1.084 24 L CA 1.090 55.893 54.840 -0.062 0.000 0.816 24 L CB -0.549 41.628 42.059 0.195 0.000 0.967 24 L HN 0.144 nan 8.230 nan 0.000 0.460 25 T N -1.051 113.573 114.554 0.116 0.000 2.746 25 T HA -0.257 4.101 4.350 0.014 0.000 0.267 25 T C 1.290 176.011 174.700 0.034 0.000 1.039 25 T CA 1.682 63.849 62.100 0.111 0.000 1.142 25 T CB -0.327 68.620 68.868 0.131 0.000 0.866 25 T HN 0.517 nan 8.240 nan 0.000 0.444 26 W N 0.721 121.881 121.300 -0.234 0.000 2.379 26 W HA -0.160 4.508 4.660 0.013 0.000 0.307 26 W C 2.092 178.357 176.519 -0.423 0.000 1.200 26 W CA 0.815 57.888 57.345 -0.452 0.000 1.297 26 W CB -0.654 28.200 29.460 -1.011 0.000 1.140 26 W HN 0.290 nan 8.180 nan 0.000 0.507 27 Y N 0.592 120.549 120.300 -0.571 0.000 2.128 27 Y HA -0.327 4.231 4.550 0.014 0.000 0.284 27 Y C 2.397 177.862 175.900 -0.725 0.000 1.154 27 Y CA 2.740 60.318 58.100 -0.870 0.000 1.149 27 Y CB -0.989 36.822 38.460 -1.080 0.000 0.976 27 Y HN 0.068 nan 8.280 nan 0.000 0.505 28 H N -1.047 117.880 119.070 -0.238 0.000 2.545 28 H HA -0.065 4.499 4.556 0.014 0.000 0.282 28 H C 1.551 176.705 175.328 -0.289 0.000 1.020 28 H CA 0.941 56.872 56.048 -0.195 0.000 1.243 28 H CB 0.209 29.940 29.762 -0.051 0.000 1.377 28 H HN 0.334 nan 8.280 nan 0.000 0.581 29 Q N 0.184 119.796 119.800 -0.314 0.000 2.356 29 Q HA 0.058 4.406 4.340 0.014 0.000 0.205 29 Q C 0.133 175.872 176.000 -0.435 0.000 0.901 29 Q CA 0.244 55.861 55.803 -0.310 0.000 0.938 29 Q CB 0.686 29.270 28.738 -0.255 0.000 1.081 29 Q HN 0.511 nan 8.270 nan 0.000 0.517 30 Q N 0.967 120.371 119.800 -0.660 0.000 2.299 30 Q HA 0.138 4.486 4.340 0.014 0.000 0.246 30 Q C -0.188 175.541 176.000 -0.450 0.000 0.935 30 Q CA 0.091 55.493 55.803 -0.668 0.000 0.887 30 Q CB 0.665 28.797 28.738 -1.010 0.000 1.223 30 Q HN 0.149 nan 8.270 nan 0.000 0.439 31 E N 2.530 122.536 120.200 -0.325 0.000 2.081 31 E HA 0.110 4.468 4.350 0.014 0.000 0.270 31 E C -0.337 176.136 176.600 -0.212 0.000 1.180 31 E CA -0.031 56.239 56.400 -0.216 0.000 0.926 31 E CB 0.088 29.700 29.700 -0.146 0.000 1.035 31 E HN 0.303 nan 8.360 nan 0.000 0.418 32 L N 5.500 126.599 121.223 -0.208 0.000 2.349 32 L HA 0.289 4.637 4.340 0.014 0.000 0.275 32 L C -1.405 175.429 176.870 -0.060 0.000 1.115 32 L CA -1.917 52.831 54.840 -0.154 0.000 0.820 32 L CB -0.003 41.960 42.059 -0.160 0.000 1.135 32 L HN 0.319 nan 8.230 nan 0.000 0.445 33 P HA 0.132 nan 4.420 nan 0.000 0.272 33 P C -0.962 176.386 177.300 0.080 0.000 1.223 33 P CA -0.387 62.748 63.100 0.059 0.000 0.784 33 P CB 1.196 32.961 31.700 0.109 0.000 0.923 34 E N 1.455 121.686 120.200 0.051 0.000 2.204 34 E HA 0.451 4.809 4.350 0.014 0.000 0.276 34 E C -1.165 175.477 176.600 0.069 0.000 0.974 34 E CA -0.600 55.771 56.400 -0.048 0.000 0.815 34 E CB 0.558 30.224 29.700 -0.057 0.000 1.119 34 E HN 0.433 nan 8.360 nan 0.000 0.393 35 Y N -0.283 120.050 120.300 0.055 0.000 2.615 35 Y HA 0.534 5.092 4.550 0.013 0.000 0.341 35 Y C -0.174 175.793 175.900 0.111 0.000 1.089 35 Y CA -1.355 56.793 58.100 0.080 0.000 1.049 35 Y CB 0.661 39.174 38.460 0.087 0.000 1.296 35 Y HN 0.310 nan 8.280 nan 0.000 0.470 36 E N 1.914 122.297 120.200 0.305 0.000 2.413 36 E HA 0.209 4.567 4.350 0.014 0.000 0.263 36 E C -1.106 175.768 176.600 0.458 0.000 1.015 36 E CA 0.039 56.638 56.400 0.332 0.000 0.916 36 E CB 0.781 30.713 29.700 0.387 0.000 0.947 36 E HN 0.528 nan 8.360 nan 0.000 0.440 37 K N 2.862 123.420 120.400 0.264 0.000 2.477 37 K HA 0.429 4.757 4.320 0.014 0.000 0.255 37 K C -2.494 173.940 176.600 -0.276 0.000 0.952 37 K CA -1.776 54.491 56.287 -0.034 0.000 0.826 37 K CB 1.960 34.422 32.500 -0.063 0.000 1.331 37 K HN 0.327 nan 8.250 nan 0.000 0.437 38 P HA 0.183 nan 4.420 nan 0.000 0.278 38 P C -0.795 176.335 177.300 -0.283 0.000 1.258 38 P CA -0.568 62.062 63.100 -0.783 0.000 0.811 38 P CB 0.994 31.832 31.700 -1.438 0.000 1.063 39 S N 0.521 116.174 115.700 -0.079 0.000 2.564 39 S HA 0.270 4.748 4.470 0.014 0.000 0.278 39 S C 0.107 174.688 174.600 -0.031 0.000 1.333 39 S CA -0.267 57.982 58.200 0.081 0.000 1.048 39 S CB -0.073 63.367 63.200 0.400 0.000 0.900 39 S HN 0.390 nan 8.310 nan 0.000 0.505 40 L N 3.862 125.086 121.223 0.003 0.000 2.305 40 L HA 0.608 4.957 4.340 0.014 0.000 0.284 40 L C 0.173 176.961 176.870 -0.136 0.000 1.013 40 L CA 0.147 54.940 54.840 -0.077 0.000 0.819 40 L CB 1.248 43.277 42.059 -0.051 0.000 1.227 40 L HN 0.855 nan 8.230 nan 0.000 0.417 41 T N 1.900 116.320 114.554 -0.224 0.000 2.888 41 T HA 0.875 5.233 4.350 0.014 0.000 0.288 41 T C -0.474 174.137 174.700 -0.150 0.000 1.063 41 T CA -0.425 61.488 62.100 -0.312 0.000 1.010 41 T CB 1.639 70.179 68.868 -0.547 0.000 1.214 41 T HN 0.654 nan 8.240 nan 0.000 0.533 42 V N -1.692 118.144 119.914 -0.131 0.000 2.876 42 V HA 0.836 4.964 4.120 0.014 0.000 0.312 42 V C -1.385 174.666 176.094 -0.070 0.000 1.085 42 V CA -0.821 61.465 62.300 -0.024 0.000 0.945 42 V CB 1.931 33.755 31.823 0.003 0.000 1.017 42 V HN 1.062 nan 8.190 nan 0.000 0.428 46 L N 5.549 126.811 121.223 0.066 0.000 2.272 46 L HA 0.668 5.017 4.340 0.014 0.000 0.289 46 L C -0.628 176.464 176.870 0.370 0.000 1.032 46 L CA -0.361 54.580 54.840 0.168 0.000 0.810 46 L CB 1.484 43.615 42.059 0.120 0.000 1.205 46 L HN 0.433 nan 8.230 nan 0.000 0.422 47 L N 3.858 125.309 121.223 0.380 0.000 2.365 47 L HA 0.646 4.994 4.340 0.014 0.000 0.273 47 L C -0.181 176.912 176.870 0.372 0.000 1.000 47 L CA -0.606 54.497 54.840 0.437 0.000 0.819 47 L CB 2.025 44.366 42.059 0.469 0.000 1.284 47 L HN 0.781 nan 8.230 nan 0.000 0.418 48 C N 0.919 120.331 119.300 0.187 0.000 3.235 48 C HA 0.741 5.209 4.460 0.014 0.000 0.351 48 C C -1.020 174.013 174.990 0.073 0.000 1.520 48 C CA -1.045 57.962 59.018 -0.019 0.000 1.474 48 C CB 1.833 29.247 27.740 -0.544 0.000 2.019 48 C HN 0.785 nan 8.230 nan 0.000 0.446 49 Y N 1.673 121.896 120.300 -0.128 0.000 2.361 49 Y HA 0.450 5.007 4.550 0.012 0.000 0.328 49 Y C -0.556 175.264 175.900 -0.132 0.000 1.044 49 Y CA -0.444 57.592 58.100 -0.106 0.000 1.085 49 Y CB 0.948 39.375 38.460 -0.055 0.000 1.194 49 Y HN 0.930 nan 8.280 nan 0.000 0.438 50 N N 5.708 124.070 118.700 -0.563 0.000 2.401 50 N HA 0.088 4.837 4.740 0.014 0.000 0.255 50 N C 0.295 175.330 175.510 -0.792 0.000 1.110 50 N CA 0.213 52.945 53.050 -0.530 0.000 0.949 50 N CB 1.157 39.431 38.487 -0.355 0.000 1.110 50 N HN 0.881 nan 8.380 nan 0.000 0.490 51 K N 2.816 122.928 120.400 -0.481 0.000 2.057 51 K HA -0.132 4.196 4.320 0.014 0.000 0.206 51 K C 1.239 177.709 176.600 -0.216 0.000 1.050 51 K CA 1.457 57.565 56.287 -0.298 0.000 0.935 51 K CB 0.237 32.723 32.500 -0.025 0.000 0.715 51 K HN 0.515 nan 8.250 nan 0.000 0.439 52 E N 0.727 120.822 120.200 -0.176 0.000 2.072 52 E HA -0.132 4.226 4.350 0.014 0.000 0.191 52 E C 1.853 178.374 176.600 -0.132 0.000 0.985 52 E CA 1.392 57.721 56.400 -0.119 0.000 0.801 52 E CB -0.226 29.420 29.700 -0.090 0.000 0.750 52 E HN 0.344 nan 8.360 nan 0.000 0.452 53 A N 0.640 123.351 122.820 -0.182 0.000 2.123 53 A HA -0.050 4.279 4.320 0.014 0.000 0.214 53 A C 0.455 177.935 177.584 -0.174 0.000 1.152 53 A CA 0.738 52.678 52.037 -0.161 0.000 0.728 53 A CB -0.106 18.794 19.000 -0.166 0.000 0.814 53 A HN 0.158 nan 8.150 nan 0.000 0.464 54 D N -0.919 119.317 120.400 -0.273 0.000 2.699 54 D HA -0.141 4.507 4.640 0.014 0.000 0.239 54 D C -0.193 175.983 176.300 -0.206 0.000 1.136 54 D CA 0.970 54.833 54.000 -0.229 0.000 0.668 54 D CB -1.452 39.331 40.800 -0.030 0.000 1.060 54 D HN 0.668 nan 8.370 nan 0.000 0.429 55 Q N 0.102 119.651 119.800 -0.418 0.000 2.327 55 Q HA 0.535 4.884 4.340 0.014 0.000 0.270 55 Q C -0.051 175.858 176.000 -0.151 0.000 1.022 55 Q CA -0.696 54.986 55.803 -0.200 0.000 0.773 55 Q CB 1.390 30.029 28.738 -0.164 0.000 1.251 55 Q HN 0.268 nan 8.270 nan 0.000 0.457 56 L N 3.197 124.442 121.223 0.036 0.000 2.416 56 L HA 0.323 4.672 4.340 0.014 0.000 0.272 56 L C 0.007 176.917 176.870 0.068 0.000 1.161 56 L CA 0.313 55.202 54.840 0.080 0.000 0.845 56 L CB 0.304 42.344 42.059 -0.032 0.000 1.119 56 L HN 0.432 nan 8.230 nan 0.000 0.464 57 K N 2.568 123.035 120.400 0.111 0.000 2.443 57 K HA 0.722 5.051 4.320 0.014 0.000 0.251 57 K C -1.471 175.378 176.600 0.415 0.000 0.972 57 K CA -0.818 55.607 56.287 0.229 0.000 0.833 57 K CB 3.088 35.696 32.500 0.180 0.000 1.317 57 K HN 0.266 nan 8.250 nan 0.000 0.441 58 V N 2.716 122.931 119.914 0.502 0.000 2.709 58 V HA 0.393 4.522 4.120 0.014 0.000 0.308 58 V C -1.148 175.154 176.094 0.347 0.000 1.062 58 V CA -1.014 61.553 62.300 0.446 0.000 0.901 58 V CB 1.877 33.855 31.823 0.258 0.000 1.003 58 V HN 0.710 nan 8.190 nan 0.000 0.425 59 L N 6.990 128.246 121.223 0.055 0.000 2.331 59 L HA 0.586 4.934 4.340 0.014 0.000 0.278 59 L C -1.127 175.659 176.870 -0.140 0.000 1.106 59 L CA -0.134 54.524 54.840 -0.303 0.000 0.824 59 L CB 0.688 42.287 42.059 -0.767 0.000 1.142 59 L HN 0.645 nan 8.230 nan 0.000 0.443 60 L N 5.863 127.035 121.223 -0.084 0.000 2.354 60 L HA 0.599 4.948 4.340 0.014 0.000 0.264 60 L C -0.549 176.404 176.870 0.138 0.000 1.008 60 L CA -0.893 53.905 54.840 -0.069 0.000 0.819 60 L CB 2.229 44.022 42.059 -0.443 0.000 1.339 60 L HN 0.610 nan 8.230 nan 0.000 0.420 61 I N -1.104 119.573 120.570 0.179 0.000 2.740 61 I HA 0.516 4.694 4.170 0.014 0.000 0.303 61 I C -0.678 175.493 176.117 0.090 0.000 1.044 61 I CA -0.722 60.667 61.300 0.149 0.000 1.064 61 I CB 1.935 39.942 38.000 0.011 0.000 1.249 61 I HN 0.609 nan 8.210 nan 0.000 0.433 62 Q N 4.416 124.026 119.800 -0.317 0.000 2.322 62 Q HA 0.399 4.747 4.340 0.014 0.000 0.256 62 Q C -0.796 174.980 176.000 -0.372 0.000 0.960 62 Q CA -0.671 54.651 55.803 -0.802 0.000 0.934 62 Q CB 0.947 28.845 28.738 -1.400 0.000 1.200 62 Q HN 0.643 nan 8.270 nan 0.000 0.435 63 R N 2.788 123.132 120.500 -0.260 0.000 2.537 63 R HA -0.010 4.339 4.340 0.014 0.000 0.280 63 R C 0.883 177.098 176.300 -0.143 0.000 1.058 63 R CA 0.266 56.295 56.100 -0.119 0.000 1.057 63 R CB 0.528 30.811 30.300 -0.028 0.000 0.973 63 R HN 0.663 nan 8.270 nan 0.000 0.438 64 K N 0.933 121.273 120.400 -0.100 0.000 2.352 64 K HA 0.130 4.458 4.320 0.014 0.000 0.194 64 K C 0.570 177.102 176.600 -0.114 0.000 1.038 64 K CA 0.383 56.603 56.287 -0.112 0.000 1.023 64 K CB 0.771 33.217 32.500 -0.090 0.000 0.840 64 K HN 0.554 nan 8.250 nan 0.000 0.519 65 G N -0.010 108.746 108.800 -0.073 0.000 2.537 65 G HA2 0.330 4.298 3.960 0.014 0.000 0.308 65 G HA3 0.330 4.298 3.960 0.014 0.000 0.308 65 G C -1.603 173.286 174.900 -0.019 0.000 1.237 65 G CA -0.815 44.242 45.100 -0.072 0.000 0.968 65 G HN 0.264 nan 8.290 nan 0.000 0.481 66 H N 0.601 119.672 119.070 0.001 0.000 2.757 66 H HA 0.231 4.795 4.556 0.014 0.000 0.370 66 H C -1.405 173.964 175.328 0.069 0.000 1.172 66 H CA -0.748 55.292 56.048 -0.014 0.000 1.426 66 H CB 0.929 30.662 29.762 -0.048 0.000 1.438 66 H HN 0.287 nan 8.280 nan 0.000 0.612 67 P HA -0.002 nan 4.420 nan 0.000 0.274 67 P C -0.590 176.709 177.300 -0.001 0.000 1.237 67 P CA -0.296 62.799 63.100 -0.009 0.000 0.793 67 P CB 0.374 32.027 31.700 -0.078 0.000 0.977 68 F N -2.706 117.192 119.950 -0.087 0.000 3.071 68 F HA -0.191 4.344 4.527 0.014 0.000 0.295 68 F C 1.084 176.818 175.800 -0.110 0.000 0.919 68 F CA 0.416 58.303 58.000 -0.189 0.000 1.050 68 F CB -1.930 36.752 39.000 -0.530 0.000 1.040 68 F HN 0.377 nan 8.300 nan 0.000 0.692 69 R N 1.712 122.256 120.500 0.073 0.000 2.523 69 R HA -0.030 4.318 4.340 0.014 0.000 0.281 69 R C 1.188 177.425 176.300 -0.105 0.000 0.969 69 R CA 1.233 57.257 56.100 -0.127 0.000 1.093 69 R CB 0.155 30.180 30.300 -0.458 0.000 0.917 69 R HN 0.507 nan 8.270 nan 0.000 0.408 70 N N 0.645 119.250 118.700 -0.158 0.000 2.965 70 N HA -0.178 4.570 4.740 0.014 0.000 0.232 70 N C -0.972 174.388 175.510 -0.250 0.000 0.913 70 N CA 1.577 54.503 53.050 -0.207 0.000 0.981 70 N CB -1.034 37.373 38.487 -0.133 0.000 1.077 70 N HN 0.474 nan 8.380 nan 0.000 0.589 71 S N -0.165 115.440 115.700 -0.158 0.000 2.601 71 S HA 0.395 4.873 4.470 0.014 0.000 0.271 71 S C 0.335 174.780 174.600 -0.259 0.000 1.305 71 S CA -0.509 57.620 58.200 -0.119 0.000 1.022 71 S CB 0.659 63.855 63.200 -0.005 0.000 0.940 71 S HN 0.228 nan 8.310 nan 0.000 0.525 72 W N 1.169 122.453 121.300 -0.026 0.000 2.251 72 W HA 0.592 5.259 4.660 0.012 0.000 0.329 72 W C 0.280 176.741 176.519 -0.096 0.000 1.234 72 W CA -0.203 57.101 57.345 -0.069 0.000 1.228 72 W CB 0.494 29.872 29.460 -0.137 0.000 1.135 72 W HN 0.724 nan 8.180 nan 0.000 0.576 73 A N 1.876 124.803 122.820 0.178 0.000 2.612 73 A HA 0.668 4.996 4.320 0.014 0.000 0.293 73 A C -1.324 176.393 177.584 0.221 0.000 1.075 73 A CA -1.035 51.137 52.037 0.225 0.000 0.680 73 A CB 0.666 19.773 19.000 0.179 0.000 1.279 73 A HN 0.590 nan 8.150 nan 0.000 0.411 74 L N 1.865 123.257 121.223 0.283 0.000 2.467 74 L HA 0.318 4.666 4.340 0.014 0.000 0.270 74 L C -1.793 175.085 176.870 0.013 0.000 1.205 74 L CA -1.394 53.425 54.840 -0.035 0.000 0.828 74 L CB 0.203 42.066 42.059 -0.326 0.000 1.101 74 L HN 0.488 nan 8.230 nan 0.000 0.479 75 P HA 0.286 nan 4.420 nan 0.000 0.271 75 P C -0.225 177.043 177.300 -0.053 0.000 1.216 75 P CA 0.043 63.124 63.100 -0.033 0.000 0.776 75 P CB 1.354 33.016 31.700 -0.064 0.000 0.881 76 G N -0.008 108.768 108.800 -0.039 0.000 2.340 76 G HA2 0.612 4.580 3.960 0.014 0.000 0.299 76 G HA3 0.612 4.580 3.960 0.014 0.000 0.299 76 G C -1.133 173.721 174.900 -0.076 0.000 1.291 76 G CA -0.012 45.042 45.100 -0.076 0.000 0.841 76 G HN 0.773 nan 8.290 nan 0.000 0.500 77 G N -1.896 106.823 108.800 -0.136 0.000 2.321 77 G HA2 0.551 4.519 3.960 0.014 0.000 0.296 77 G HA3 0.551 4.519 3.960 0.014 0.000 0.296 77 G C -1.630 173.138 174.900 -0.220 0.000 1.287 77 G CA -0.836 44.187 45.100 -0.128 0.000 0.846 77 G HN 0.726 nan 8.290 nan 0.000 0.508 78 F N 0.647 120.581 119.950 -0.027 0.000 2.456 78 F HA 0.444 4.978 4.527 0.013 0.000 0.358 78 F C 1.210 176.992 175.800 -0.029 0.000 1.095 78 F CA -0.040 57.943 58.000 -0.029 0.000 1.216 78 F CB 1.709 40.695 39.000 -0.022 0.000 1.125 78 F HN 0.310 nan 8.300 nan 0.000 0.549 79 V N 4.662 124.633 119.914 0.094 0.000 2.583 79 V HA 0.281 4.409 4.120 0.014 0.000 0.287 79 V C -0.070 176.070 176.094 0.078 0.000 1.051 79 V CA -0.727 61.608 62.300 0.059 0.000 1.010 79 V CB 0.517 32.350 31.823 0.015 0.000 0.988 79 V HN 0.814 nan 8.190 nan 0.000 0.478 80 N N 5.050 123.778 118.700 0.047 0.000 2.524 80 N HA 0.291 5.039 4.740 0.014 0.000 0.283 80 N C 1.011 176.531 175.510 0.016 0.000 1.142 80 N CA -0.723 52.345 53.050 0.030 0.000 0.984 80 N CB 0.714 39.211 38.487 0.016 0.000 1.155 80 N HN 0.690 nan 8.380 nan 0.000 0.467 81 R N 2.004 122.509 120.500 0.009 0.000 2.153 81 R HA -0.207 4.141 4.340 0.014 0.000 0.252 81 R C 0.585 176.885 176.300 0.001 0.000 1.158 81 R CA 1.699 57.800 56.100 0.003 0.000 0.975 81 R CB -0.491 29.807 30.300 -0.003 0.000 0.871 81 R HN 0.730 nan 8.270 nan 0.000 0.450 82 N N 0.426 119.125 118.700 -0.001 0.000 2.322 82 N HA 0.005 4.753 4.740 0.014 0.000 0.216 82 N C -0.727 174.782 175.510 -0.003 0.000 1.144 82 N CA 0.102 53.150 53.050 -0.003 0.000 0.830 82 N CB 0.240 38.722 38.487 -0.007 0.000 1.034 82 N HN 0.200 nan 8.380 nan 0.000 0.484 83 E N -0.231 119.968 120.200 -0.001 0.000 2.293 83 E HA 0.274 4.632 4.350 0.014 0.000 0.270 83 E C -0.772 175.828 176.600 -0.001 0.000 0.879 83 E CA -0.772 55.625 56.400 -0.004 0.000 0.756 83 E CB 1.948 31.645 29.700 -0.006 0.000 1.208 83 E HN 0.334 nan 8.360 nan 0.000 0.428 84 S N 0.299 115.997 115.700 -0.003 0.000 2.624 84 S HA 0.072 4.550 4.470 0.014 0.000 0.263 84 S C 1.399 176.000 174.600 0.001 0.000 1.287 84 S CA 0.060 58.264 58.200 0.007 0.000 0.990 84 S CB 1.175 64.382 63.200 0.011 0.000 0.950 84 S HN 0.701 nan 8.310 nan 0.000 0.561 85 T N -1.029 113.545 114.554 0.033 0.000 2.788 85 T HA -0.139 4.219 4.350 0.014 0.000 0.268 85 T C 1.308 175.967 174.700 -0.069 0.000 1.044 85 T CA 1.522 63.652 62.100 0.050 0.000 1.139 85 T CB -0.857 68.117 68.868 0.176 0.000 0.867 85 T HN 0.668 nan 8.240 nan 0.000 0.454 86 E N 1.698 121.864 120.200 -0.056 0.000 2.065 86 E HA -0.149 4.210 4.350 0.014 0.000 0.201 86 E C 2.203 178.675 176.600 -0.213 0.000 1.016 86 E CA 1.794 58.057 56.400 -0.228 0.000 0.818 86 E CB -0.455 29.215 29.700 -0.050 0.000 0.749 86 E HN 0.515 nan 8.360 nan 0.000 0.453 87 D N -0.517 119.819 120.400 -0.108 0.000 2.104 87 D HA -0.160 4.488 4.640 0.014 0.000 0.194 87 D C 2.034 178.276 176.300 -0.096 0.000 0.994 87 D CA 1.376 55.326 54.000 -0.083 0.000 0.830 87 D CB -0.543 40.230 40.800 -0.045 0.000 0.959 87 D HN 0.057 nan 8.370 nan 0.000 0.452 88 S N -0.382 115.262 115.700 -0.094 0.000 2.368 88 S HA -0.108 4.370 4.470 0.014 0.000 0.224 88 S C 2.037 176.567 174.600 -0.117 0.000 1.029 88 S CA 0.833 58.987 58.200 -0.076 0.000 0.988 88 S CB -0.300 62.873 63.200 -0.045 0.000 0.838 88 S HN 0.108 nan 8.310 nan 0.000 0.462 89 V N 1.835 121.623 119.914 -0.209 0.000 2.515 89 V HA -0.033 4.095 4.120 0.014 0.000 0.250 89 V C 2.080 178.056 176.094 -0.197 0.000 1.058 89 V CA 1.657 63.809 62.300 -0.246 0.000 1.064 89 V CB -0.431 31.113 31.823 -0.465 0.000 0.675 89 V HN 0.550 nan 8.190 nan 0.000 0.461 90 L N -0.498 120.608 121.223 -0.195 0.000 2.056 90 L HA -0.133 4.215 4.340 0.014 0.000 0.207 90 L C 2.744 179.566 176.870 -0.079 0.000 1.078 90 L CA 1.914 56.678 54.840 -0.125 0.000 0.749 90 L CB -0.764 41.228 42.059 -0.110 0.000 0.901 90 L HN 0.244 nan 8.230 nan 0.000 0.433 91 R N 0.268 120.725 120.500 -0.071 0.000 2.073 91 R HA -0.147 4.201 4.340 0.014 0.000 0.234 91 R C 2.250 178.527 176.300 -0.039 0.000 1.134 91 R CA 1.295 57.369 56.100 -0.044 0.000 0.952 91 R CB 0.013 30.291 30.300 -0.036 0.000 0.850 91 R HN 0.308 nan 8.270 nan 0.000 0.433 92 E N -0.321 119.851 120.200 -0.047 0.000 2.110 92 E HA -0.126 4.233 4.350 0.014 0.000 0.193 92 E C 1.900 178.474 176.600 -0.044 0.000 0.988 92 E CA 1.582 57.959 56.400 -0.038 0.000 0.804 92 E CB -0.178 29.497 29.700 -0.043 0.000 0.745 92 E HN 0.385 nan 8.360 nan 0.000 0.458 93 T N 1.280 115.799 114.554 -0.058 0.000 2.737 93 T HA -0.116 4.243 4.350 0.014 0.000 0.265 93 T C 1.917 176.591 174.700 -0.044 0.000 1.038 93 T CA 1.249 63.314 62.100 -0.057 0.000 1.144 93 T CB -0.012 68.818 68.868 -0.064 0.000 0.866 93 T HN 0.117 nan 8.240 nan 0.000 0.434 94 K N 1.024 121.403 120.400 -0.035 0.000 2.026 94 K HA -0.145 4.184 4.320 0.014 0.000 0.208 94 K C 2.262 178.849 176.600 -0.020 0.000 1.048 94 K CA 1.419 57.693 56.287 -0.022 0.000 0.929 94 K CB -0.026 32.465 32.500 -0.016 0.000 0.713 94 K HN 0.432 nan 8.250 nan 0.000 0.439 95 E N 0.248 120.436 120.200 -0.020 0.000 2.077 95 E HA -0.187 4.171 4.350 0.014 0.000 0.193 95 E C 1.831 178.420 176.600 -0.018 0.000 0.989 95 E CA 1.147 57.539 56.400 -0.014 0.000 0.800 95 E CB 0.021 29.716 29.700 -0.008 0.000 0.746 95 E HN 0.468 nan 8.360 nan 0.000 0.452 96 E N -0.153 120.032 120.200 -0.025 0.000 2.318 96 E HA -0.050 4.309 4.350 0.014 0.000 0.193 96 E C 1.763 178.334 176.600 -0.050 0.000 0.998 96 E CA 1.418 57.798 56.400 -0.032 0.000 0.859 96 E CB 0.343 30.025 29.700 -0.030 0.000 0.812 96 E HN 0.305 nan 8.360 nan 0.000 0.492 97 T N -4.594 109.927 114.554 -0.054 0.000 2.969 97 T HA 0.315 4.673 4.350 0.014 0.000 0.258 97 T C 1.523 176.194 174.700 -0.047 0.000 0.962 97 T CA 0.481 62.535 62.100 -0.076 0.000 0.903 97 T CB 1.005 69.804 68.868 -0.115 0.000 1.177 97 T HN 0.197 nan 8.240 nan 0.000 0.511 98 G N 1.337 110.122 108.800 -0.025 0.000 2.179 98 G HA2 -0.239 3.729 3.960 0.014 0.000 0.260 98 G HA3 -0.239 3.729 3.960 0.014 0.000 0.260 98 G C 0.050 174.957 174.900 0.012 0.000 0.977 98 G CA 0.077 45.175 45.100 -0.003 0.000 0.641 98 G HN 0.852 nan 8.290 nan 0.000 0.533 99 V N 1.316 121.234 119.914 0.008 0.000 2.461 99 V HA 0.506 4.634 4.120 0.014 0.000 0.275 99 V C 0.789 176.899 176.094 0.026 0.000 1.047 99 V CA -0.610 61.712 62.300 0.037 0.000 0.955 99 V CB 1.769 33.623 31.823 0.052 0.000 0.988 99 V HN 0.268 nan 8.190 nan 0.000 0.471 100 V N 6.875 126.812 119.914 0.038 0.000 2.348 100 V HA 0.425 4.553 4.120 0.014 0.000 0.270 100 V C 0.126 176.243 176.094 0.038 0.000 1.037 100 V CA -0.215 62.102 62.300 0.028 0.000 0.872 100 V CB 0.656 32.496 31.823 0.027 0.000 1.002 100 V HN 0.712 nan 8.190 nan 0.000 0.464 101 I N 2.599 123.183 120.570 0.023 0.000 2.648 101 I HA 0.800 4.978 4.170 0.014 0.000 0.304 101 I C 0.348 176.471 176.117 0.009 0.000 1.009 101 I CA -0.508 60.808 61.300 0.026 0.000 1.114 101 I CB 2.152 40.164 38.000 0.019 0.000 1.293 101 I HN 0.567 nan 8.210 nan 0.000 0.449 102 S N 2.421 118.131 115.700 0.018 0.000 2.687 102 S HA 0.230 4.708 4.470 0.014 0.000 0.283 102 S C 0.643 175.245 174.600 0.003 0.000 1.170 102 S CA -0.499 57.708 58.200 0.010 0.000 1.008 102 S CB 2.173 65.387 63.200 0.022 0.000 1.026 102 S HN 0.810 nan 8.310 nan 0.000 0.541 103 Q N 0.549 120.347 119.800 -0.004 0.000 2.135 103 Q HA -0.162 4.187 4.340 0.014 0.000 0.204 103 Q C 1.589 177.601 176.000 0.020 0.000 0.981 103 Q CA 1.925 57.724 55.803 -0.006 0.000 0.856 103 Q CB -0.151 28.584 28.738 -0.005 0.000 0.902 103 Q HN 0.835 nan 8.270 nan 0.000 0.425 104 E N -0.049 120.168 120.200 0.030 0.000 2.333 104 E HA -0.142 4.217 4.350 0.014 0.000 0.198 104 E C 0.756 177.389 176.600 0.055 0.000 1.007 104 E CA 0.717 57.143 56.400 0.043 0.000 0.845 104 E CB -0.194 29.532 29.700 0.044 0.000 0.766 104 E HN 0.501 nan 8.360 nan 0.000 0.507 105 N N 0.973 119.704 118.700 0.051 0.000 2.230 105 N HA 0.138 4.886 4.740 0.014 0.000 0.202 105 N C 0.668 176.202 175.510 0.040 0.000 1.119 105 N CA 0.026 53.115 53.050 0.065 0.000 0.851 105 N CB 0.940 39.472 38.487 0.075 0.000 0.990 105 N HN 0.306 nan 8.380 nan 0.000 0.497 106 I N -1.085 119.505 120.570 0.034 0.000 2.648 106 I HA 0.486 4.665 4.170 0.014 0.000 0.304 106 I C -0.341 175.827 176.117 0.085 0.000 1.009 106 I CA -0.905 60.418 61.300 0.038 0.000 1.114 106 I CB 1.897 39.913 38.000 0.026 0.000 1.293 106 I HN -0.116 nan 8.210 nan 0.000 0.449 107 E N 4.066 124.313 120.200 0.078 0.000 2.266 107 E HA 0.322 4.681 4.350 0.014 0.000 0.268 107 E C -1.286 175.330 176.600 0.026 0.000 0.879 107 E CA -0.946 55.492 56.400 0.063 0.000 0.762 107 E CB 2.004 31.699 29.700 -0.007 0.000 1.199 107 E HN 0.745 nan 8.360 nan 0.000 0.422 108 Q N 2.121 121.838 119.800 -0.138 0.000 2.311 108 Q HA 0.047 4.395 4.340 0.014 0.000 0.272 108 Q C -0.009 175.797 176.000 -0.324 0.000 1.012 108 Q CA -0.141 55.307 55.803 -0.591 0.000 0.891 108 Q CB 0.958 29.365 28.738 -0.552 0.000 1.201 108 Q HN 0.727 nan 8.270 nan 0.000 0.391 109 L N 4.133 125.169 121.223 -0.311 0.000 2.356 109 L HA 0.302 4.650 4.340 0.014 0.000 0.193 109 L C -0.373 176.483 176.870 -0.024 0.000 1.087 109 L CA 1.374 56.154 54.840 -0.100 0.000 0.817 109 L CB 0.203 42.255 42.059 -0.011 0.000 1.035 109 L HN 0.820 nan 8.230 nan 0.000 0.482 110 H N -1.568 117.390 119.070 -0.185 0.000 3.081 110 H HA 0.510 5.074 4.556 0.013 0.000 0.322 110 H C -1.532 173.611 175.328 -0.309 0.000 1.266 110 H CA -0.474 55.404 56.048 -0.284 0.000 1.279 110 H CB 1.001 30.541 29.762 -0.370 0.000 1.954 110 H HN 0.065 nan 8.280 nan 0.000 0.530 111 S N 3.384 118.575 115.700 -0.849 0.000 2.462 111 S HA 0.477 4.955 4.470 0.014 0.000 0.294 111 S C -1.089 173.141 174.600 -0.616 0.000 1.144 111 S CA -0.588 57.319 58.200 -0.488 0.000 1.088 111 S CB 0.323 63.320 63.200 -0.338 0.000 1.009 111 S HN 0.336 nan 8.310 nan 0.000 0.484 112 F N 2.058 121.997 119.950 -0.019 0.000 2.427 112 F HA 0.422 4.957 4.527 0.013 0.000 0.346 112 F C 1.239 177.073 175.800 0.056 0.000 1.120 112 F CA -0.548 57.500 58.000 0.081 0.000 1.033 112 F CB 1.748 40.813 39.000 0.108 0.000 1.126 112 F HN 0.685 nan 8.300 nan 0.000 0.462 113 S N 1.215 117.048 115.700 0.222 0.000 2.993 113 S HA 0.165 4.643 4.470 0.014 0.000 0.257 113 S C 0.221 174.957 174.600 0.226 0.000 0.997 113 S CA -0.784 57.537 58.200 0.202 0.000 1.191 113 S CB -0.126 63.160 63.200 0.144 0.000 1.143 113 S HN 0.627 nan 8.310 nan 0.000 0.655 114 R N 2.436 123.067 120.500 0.219 0.000 2.537 114 R HA 0.154 4.502 4.340 0.014 0.000 0.281 114 R C -1.978 174.427 176.300 0.175 0.000 0.988 114 R CA -0.643 55.563 56.100 0.177 0.000 1.077 114 R CB 0.084 30.491 30.300 0.178 0.000 0.932 114 R HN 0.024 nan 8.270 nan 0.000 0.409 115 P HA -0.107 nan 4.420 nan 0.000 0.225 115 P C -0.485 176.876 177.300 0.102 0.000 1.148 115 P CA 1.186 64.329 63.100 0.071 0.000 0.779 115 P CB 0.164 31.835 31.700 -0.048 0.000 0.780 116 D N -1.925 118.544 120.400 0.114 0.000 2.571 116 D HA 0.010 4.658 4.640 0.014 0.000 0.239 116 D C 1.303 177.702 176.300 0.165 0.000 1.267 116 D CA -0.281 53.794 54.000 0.125 0.000 0.823 116 D CB -0.670 40.182 40.800 0.087 0.000 1.056 116 D HN 0.152 nan 8.370 nan 0.000 0.494 117 R N -0.390 120.224 120.500 0.189 0.000 2.193 117 R HA -0.032 4.316 4.340 0.014 0.000 0.229 117 R C -0.089 176.393 176.300 0.304 0.000 1.110 117 R CA 0.672 56.899 56.100 0.212 0.000 0.988 117 R CB -0.181 30.233 30.300 0.191 0.000 0.871 117 R HN 0.010 nan 8.270 nan 0.000 0.458 118 D N 0.710 121.291 120.400 0.301 0.000 2.502 118 D HA 0.185 4.833 4.640 0.014 0.000 0.249 118 D C -1.817 174.670 176.300 0.312 0.000 1.092 118 D CA -2.613 51.634 54.000 0.412 0.000 0.839 118 D CB 2.206 43.172 40.800 0.277 0.000 1.264 118 D HN -0.133 nan 8.370 nan 0.000 0.511 119 P HA -0.040 nan 4.420 nan 0.000 0.231 119 P C 0.969 178.340 177.300 0.118 0.000 1.158 119 P CA 0.408 63.580 63.100 0.121 0.000 0.763 119 P CB 0.506 32.188 31.700 -0.031 0.000 0.805 120 R N -0.577 120.036 120.500 0.189 0.000 2.189 120 R HA 0.184 4.532 4.340 0.014 0.000 0.218 120 R C 1.502 177.900 176.300 0.163 0.000 1.074 120 R CA 1.006 57.208 56.100 0.170 0.000 0.991 120 R CB -0.153 30.285 30.300 0.230 0.000 0.883 120 R HN 0.306 nan 8.270 nan 0.000 0.457 121 G N -0.531 108.384 108.800 0.191 0.000 2.286 121 G HA2 -0.178 3.790 3.960 0.014 0.000 0.118 121 G HA3 -0.178 3.790 3.960 0.014 0.000 0.118 121 G C -1.920 173.153 174.900 0.288 0.000 1.267 121 G CA -0.551 44.668 45.100 0.199 0.000 1.171 121 G HN 0.165 nan 8.290 nan 0.000 0.465 122 W N 2.394 123.745 121.300 0.086 0.000 2.585 122 W HA 0.605 5.274 4.660 0.014 0.000 0.337 122 W C -0.208 176.366 176.519 0.093 0.000 1.226 122 W CA -0.895 56.501 57.345 0.084 0.000 1.463 122 W CB 0.113 29.618 29.460 0.074 0.000 1.458 122 W HN 0.400 nan 8.180 nan 0.000 0.458 123 V N 7.315 127.393 119.914 0.274 0.000 2.525 123 V HA 0.406 4.534 4.120 0.014 0.000 0.299 123 V C -0.464 175.653 176.094 0.038 0.000 1.034 123 V CA -1.115 61.230 62.300 0.076 0.000 0.863 123 V CB 1.562 33.423 31.823 0.065 0.000 0.999 123 V HN 0.062 nan 8.190 nan 0.000 0.423 124 V N 3.155 123.025 119.914 -0.074 0.000 2.555 124 V HA 0.626 4.755 4.120 0.014 0.000 0.302 124 V C 0.101 176.159 176.094 -0.061 0.000 1.038 124 V CA -0.305 61.974 62.300 -0.035 0.000 0.887 124 V CB 2.157 33.929 31.823 -0.085 0.000 0.991 124 V HN 0.896 nan 8.190 nan 0.000 0.434 125 T N 3.595 118.151 114.554 0.003 0.000 2.829 125 T HA 0.610 4.968 4.350 0.014 0.000 0.280 125 T C -0.896 173.830 174.700 0.045 0.000 0.999 125 T CA -0.308 61.787 62.100 -0.007 0.000 0.983 125 T CB 1.427 70.276 68.868 -0.032 0.000 0.968 125 T HN 0.374 nan 8.240 nan 0.000 0.446 126 V N 5.390 125.317 119.914 0.022 0.000 2.328 126 V HA 0.444 4.572 4.120 0.014 0.000 0.278 126 V C 0.542 176.672 176.094 0.060 0.000 1.021 126 V CA -0.784 61.516 62.300 -0.000 0.000 0.838 126 V CB 0.984 32.808 31.823 0.002 0.000 0.999 126 V HN 1.031 nan 8.190 nan 0.000 0.447 127 S N 5.077 120.807 115.700 0.050 0.000 2.610 127 S HA 0.742 5.220 4.470 0.014 0.000 0.273 127 S C -0.967 173.569 174.600 -0.107 0.000 1.274 127 S CA -0.461 57.789 58.200 0.083 0.000 1.023 127 S CB 1.014 64.319 63.200 0.174 0.000 0.962 127 S HN 0.468 nan 8.310 nan 0.000 0.523 128 Y N -0.007 120.281 120.300 -0.020 0.000 2.570 128 Y HA 0.718 5.277 4.550 0.015 0.000 0.345 128 Y C -0.535 175.322 175.900 -0.071 0.000 1.014 128 Y CA -1.267 56.806 58.100 -0.044 0.000 1.063 128 Y CB 1.861 40.287 38.460 -0.056 0.000 1.272 128 Y HN 0.709 nan 8.280 nan 0.000 0.477 129 L N 1.982 123.233 121.223 0.046 0.000 2.386 129 L HA 0.957 5.305 4.340 0.014 0.000 0.271 129 L C -1.280 175.445 176.870 -0.242 0.000 0.993 129 L CA -0.641 54.126 54.840 -0.123 0.000 0.819 129 L CB 1.464 43.407 42.059 -0.194 0.000 1.294 129 L HN 0.677 nan 8.230 nan 0.000 0.414 130 A N 3.585 126.216 122.820 -0.314 0.000 2.549 130 A HA 0.820 5.148 4.320 0.014 0.000 0.297 130 A C -1.864 175.498 177.584 -0.369 0.000 1.061 130 A CA -0.401 51.420 52.037 -0.360 0.000 0.690 130 A CB 1.046 19.994 19.000 -0.087 0.000 1.287 130 A HN 0.456 nan 8.150 nan 0.000 0.402 131 F N 1.524 121.536 119.950 0.102 0.000 2.426 131 F HA 0.718 5.252 4.527 0.012 0.000 0.348 131 F C 0.320 176.185 175.800 0.108 0.000 1.124 131 F CA -0.657 57.406 58.000 0.106 0.000 1.008 131 F CB 1.364 40.401 39.000 0.062 0.000 1.139 131 F HN 0.653 nan 8.300 nan 0.000 0.452 132 I N -0.923 119.821 120.570 0.290 0.000 3.352 132 I HA 0.982 5.161 4.170 0.014 0.000 0.316 132 I C 0.074 176.271 176.117 0.132 0.000 1.214 132 I CA -1.337 60.088 61.300 0.208 0.000 0.934 132 I CB 1.564 39.701 38.000 0.227 0.000 1.310 132 I HN 0.565 nan 8.210 nan 0.000 0.475 133 G N 0.254 109.112 108.800 0.098 0.000 2.572 133 G HA2 0.264 4.232 3.960 0.014 0.000 0.261 133 G HA3 0.264 4.232 3.960 0.014 0.000 0.261 133 G C -0.489 174.359 174.900 -0.087 0.000 1.197 133 G CA -0.461 44.646 45.100 0.012 0.000 0.870 133 G HN 0.825 nan 8.290 nan 0.000 0.548 134 E N 0.891 120.930 120.200 -0.268 0.000 1.999 134 E HA 0.033 4.391 4.350 0.014 0.000 0.296 134 E C 0.196 176.764 176.600 -0.053 0.000 1.187 134 E CA -0.127 55.941 56.400 -0.552 0.000 1.229 134 E CB -0.185 29.152 29.700 -0.606 0.000 1.131 134 E HN 0.402 nan 8.360 nan 0.000 0.478 135 E N 3.056 123.421 120.200 0.275 0.000 2.408 135 E HA 0.120 4.478 4.350 0.014 0.000 0.259 135 E C -2.021 174.795 176.600 0.361 0.000 1.110 135 E CA -1.773 54.802 56.400 0.292 0.000 0.929 135 E CB 0.026 29.896 29.700 0.283 0.000 0.971 135 E HN 0.374 nan 8.360 nan 0.000 0.438 136 P HA 0.063 nan 4.420 nan 0.000 0.267 136 P C -0.490 176.902 177.300 0.154 0.000 1.200 136 P CA 0.434 63.642 63.100 0.180 0.000 0.772 136 P CB 0.544 32.312 31.700 0.113 0.000 0.855 137 L N 3.583 124.874 121.223 0.113 0.000 2.365 137 L HA 0.596 4.944 4.340 0.014 0.000 0.273 137 L C 0.375 177.252 176.870 0.012 0.000 1.000 137 L CA -1.001 53.858 54.840 0.031 0.000 0.819 137 L CB 1.791 43.825 42.059 -0.041 0.000 1.284 137 L HN 0.307 nan 8.230 nan 0.000 0.418 138 I N 0.368 120.933 120.570 -0.009 0.000 2.478 138 I HA 0.645 4.823 4.170 0.014 0.000 0.287 138 I C 0.131 176.228 176.117 -0.034 0.000 1.042 138 I CA -0.808 60.483 61.300 -0.014 0.000 1.067 138 I CB 1.823 39.825 38.000 0.003 0.000 1.233 138 I HN 0.630 nan 8.210 nan 0.000 0.431 139 A N 4.383 127.177 122.820 -0.045 0.000 2.531 139 A HA 0.535 4.863 4.320 0.014 0.000 0.236 139 A C 0.784 178.348 177.584 -0.035 0.000 1.062 139 A CA 0.634 52.639 52.037 -0.052 0.000 0.760 139 A CB -0.050 18.914 19.000 -0.059 0.000 0.995 139 A HN 1.080 nan 8.150 nan 0.000 0.501 140 G N 0.187 108.967 108.800 -0.034 0.000 2.543 140 G HA2 0.352 4.320 3.960 0.014 0.000 0.290 140 G HA3 0.352 4.320 3.960 0.014 0.000 0.290 140 G C 0.484 175.371 174.900 -0.022 0.000 1.310 140 G CA 0.454 45.541 45.100 -0.022 0.000 1.025 140 G HN 0.723 nan 8.290 nan 0.000 0.502 141 D N -0.919 119.472 120.400 -0.015 0.000 2.144 141 D HA -0.100 4.548 4.640 0.014 0.000 0.199 141 D C 1.467 177.756 176.300 -0.019 0.000 0.984 141 D CA 1.091 55.082 54.000 -0.015 0.000 0.834 141 D CB 0.101 40.895 40.800 -0.009 0.000 0.955 141 D HN 0.253 nan 8.370 nan 0.000 0.465 142 D N -0.304 120.090 120.400 -0.011 0.000 2.349 142 D HA 0.130 4.778 4.640 0.014 0.000 0.224 142 D C -0.130 176.153 176.300 -0.028 0.000 1.029 142 D CA 0.237 54.232 54.000 -0.008 0.000 0.879 142 D CB 0.203 41.016 40.800 0.022 0.000 0.906 142 D HN 0.172 nan 8.370 nan 0.000 0.528 143 A N 0.474 123.268 122.820 -0.044 0.000 2.304 143 A HA 0.293 4.621 4.320 0.014 0.000 0.314 143 A C 1.002 178.533 177.584 -0.088 0.000 1.187 143 A CA -0.630 51.364 52.037 -0.070 0.000 0.810 143 A CB 1.525 20.488 19.000 -0.063 0.000 1.183 143 A HN -0.177 nan 8.150 nan 0.000 0.487 144 K N 0.707 121.031 120.400 -0.127 0.000 2.167 144 K HA 0.040 4.368 4.320 0.014 0.000 0.203 144 K C 0.006 176.542 176.600 -0.107 0.000 1.052 144 K CA 1.150 57.365 56.287 -0.119 0.000 0.956 144 K CB 0.188 32.590 32.500 -0.163 0.000 0.735 144 K HN 0.839 nan 8.250 nan 0.000 0.451 145 E N -0.540 119.571 120.200 -0.149 0.000 2.412 145 E HA 0.271 4.629 4.350 0.014 0.000 0.279 145 E C -1.853 174.647 176.600 -0.166 0.000 0.984 145 E CA -0.624 55.687 56.400 -0.147 0.000 0.788 145 E CB 2.698 32.423 29.700 0.040 0.000 1.277 145 E HN -0.213 nan 8.360 nan 0.000 0.455 146 V N 1.979 121.667 119.914 -0.377 0.000 2.668 146 V HA 0.480 4.608 4.120 0.014 0.000 0.304 146 V C -1.960 173.853 176.094 -0.468 0.000 1.071 146 V CA -0.295 61.848 62.300 -0.262 0.000 0.894 146 V CB 1.608 33.325 31.823 -0.178 0.000 1.008 146 V HN 0.755 nan 8.190 nan 0.000 0.425 147 H N 3.135 122.207 119.070 0.004 0.000 3.012 147 H HA 0.401 4.965 4.556 0.013 0.000 0.367 147 H C -1.629 173.667 175.328 -0.054 0.000 1.211 147 H CA -0.510 55.465 56.048 -0.122 0.000 1.139 147 H CB 1.567 31.026 29.762 -0.504 0.000 1.838 147 H HN 0.692 nan 8.280 nan 0.000 0.550 148 W N 2.508 123.921 121.300 0.188 0.000 2.437 148 W HA 0.240 4.906 4.660 0.010 0.000 0.312 148 W C -0.699 175.926 176.519 0.176 0.000 1.242 148 W CA -0.338 57.115 57.345 0.181 0.000 1.340 148 W CB 0.195 29.723 29.460 0.112 0.000 1.327 148 W HN 0.310 nan 8.180 nan 0.000 0.476 149 F N 2.805 122.882 119.950 0.211 0.000 2.412 149 F HA 0.096 4.631 4.527 0.013 0.000 0.348 149 F C 0.973 176.858 175.800 0.142 0.000 1.102 149 F CA -0.745 57.324 58.000 0.114 0.000 1.196 149 F CB 0.416 39.422 39.000 0.011 0.000 1.144 149 F HN 0.248 nan 8.300 nan 0.000 0.541 150 N N 2.425 121.230 118.700 0.176 0.000 2.411 150 N HA 0.204 4.953 4.740 0.014 0.000 0.261 150 N C -1.169 174.424 175.510 0.139 0.000 1.248 150 N CA -0.096 53.023 53.050 0.115 0.000 0.885 150 N CB 0.314 38.820 38.487 0.031 0.000 1.062 150 N HN 0.432 nan 8.380 nan 0.000 0.471 151 L N 2.682 123.970 121.223 0.109 0.000 2.319 151 L HA 0.523 4.871 4.340 0.014 0.000 0.281 151 L C -0.828 176.042 176.870 0.001 0.000 1.005 151 L CA -0.447 54.441 54.840 0.079 0.000 0.828 151 L CB 1.445 43.581 42.059 0.128 0.000 1.227 151 L HN 0.543 nan 8.230 nan 0.000 0.415 152 E N 3.933 124.106 120.200 -0.045 0.000 2.256 152 E HA 0.435 4.794 4.350 0.014 0.000 0.268 152 E C -1.180 175.256 176.600 -0.273 0.000 0.877 152 E CA -0.781 55.529 56.400 -0.150 0.000 0.757 152 E CB 1.437 31.063 29.700 -0.122 0.000 1.183 152 E HN 0.661 nan 8.360 nan 0.000 0.418 153 R N 3.196 123.512 120.500 -0.306 0.000 2.265 153 R HA 0.273 4.621 4.340 0.014 0.000 0.314 153 R C -1.106 174.937 176.300 -0.430 0.000 1.053 153 R CA -0.292 55.634 56.100 -0.291 0.000 0.931 153 R CB 0.421 30.672 30.300 -0.081 0.000 1.024 153 R HN 0.629 nan 8.270 nan 0.000 0.457 154 H N 3.258 122.324 119.070 -0.007 0.000 2.791 154 H HA 0.277 4.841 4.556 0.014 0.000 0.272 154 H C 0.812 176.130 175.328 -0.016 0.000 1.188 154 H CA 0.374 56.431 56.048 0.014 0.000 1.436 154 H CB 1.726 31.513 29.762 0.042 0.000 1.467 154 H HN 1.063 nan 8.280 nan 0.000 0.500 155 G N 1.952 110.780 108.800 0.047 0.000 2.557 155 G HA2 -0.347 3.621 3.960 0.014 0.000 0.292 155 G HA3 -0.347 3.621 3.960 0.014 0.000 0.292 155 G C 0.729 175.581 174.900 -0.079 0.000 1.162 155 G CA 0.063 45.152 45.100 -0.018 0.000 0.964 155 G HN 0.490 nan 8.290 nan 0.000 0.541 156 Q N 2.010 121.671 119.800 -0.231 0.000 2.220 156 Q HA 0.277 4.625 4.340 0.014 0.000 0.205 156 Q C 0.408 176.240 176.000 -0.280 0.000 0.865 156 Q CA 0.543 56.200 55.803 -0.242 0.000 0.960 156 Q CB 0.322 28.919 28.738 -0.236 0.000 1.097 156 Q HN 0.803 nan 8.270 nan 0.000 0.493 157 H N -0.051 119.010 119.070 -0.015 0.000 2.731 157 H HA 0.648 5.212 4.556 0.013 0.000 0.368 157 H C -0.131 175.132 175.328 -0.108 0.000 1.168 157 H CA -1.063 54.960 56.048 -0.041 0.000 1.181 157 H CB 2.106 31.875 29.762 0.011 0.000 1.743 157 H HN 0.034 nan 8.280 nan 0.000 0.547 158 I N -1.046 119.517 120.570 -0.012 0.000 2.608 158 I HA 0.611 4.789 4.170 0.014 0.000 0.295 158 I C -0.994 175.107 176.117 -0.026 0.000 1.049 158 I CA -0.702 60.511 61.300 -0.145 0.000 1.063 158 I CB 2.497 40.230 38.000 -0.445 0.000 1.248 158 I HN 0.380 nan 8.210 nan 0.000 0.424 159 T N 6.504 121.069 114.554 0.018 0.000 2.807 159 T HA 0.583 4.941 4.350 0.014 0.000 0.279 159 T C -0.313 174.423 174.700 0.060 0.000 0.993 159 T CA -0.527 61.606 62.100 0.056 0.000 0.970 159 T CB 1.490 70.429 68.868 0.118 0.000 0.950 159 T HN 0.416 nan 8.240 nan 0.000 0.441 160 L N 3.449 124.723 121.223 0.085 0.000 2.287 160 L HA 0.697 5.046 4.340 0.014 0.000 0.287 160 L C 0.248 177.288 176.870 0.283 0.000 1.022 160 L CA -0.793 54.157 54.840 0.183 0.000 0.814 160 L CB 1.071 43.198 42.059 0.113 0.000 1.217 160 L HN 0.686 nan 8.230 nan 0.000 0.420 161 S N 1.173 117.019 115.700 0.244 0.000 2.536 161 S HA 0.609 5.087 4.470 0.014 0.000 0.287 161 S C -1.080 173.323 174.600 -0.327 0.000 1.101 161 S CA -0.768 57.452 58.200 0.033 0.000 0.950 161 S CB 2.332 65.518 63.200 -0.024 0.000 1.056 161 S HN 0.739 nan 8.310 nan 0.000 0.481 162 H N 0.970 119.564 119.070 -0.794 0.000 2.947 162 H HA 0.301 4.865 4.556 0.014 0.000 0.354 162 H C 0.039 175.016 175.328 -0.585 0.000 1.085 162 H CA 0.031 55.495 56.048 -0.973 0.000 1.253 162 H CB 1.315 29.936 29.762 -1.903 0.000 1.757 162 H HN 1.011 nan 8.280 nan 0.000 0.523 163 E N 2.032 121.705 120.200 -0.878 0.000 3.425 163 E HA -0.321 4.038 4.350 0.014 0.000 0.407 163 E C -0.020 176.413 176.600 -0.279 0.000 1.572 163 E CA 1.978 58.059 56.400 -0.531 0.000 1.556 163 E CB -0.662 28.740 29.700 -0.497 0.000 1.586 163 E HN 0.732 nan 8.360 nan 0.000 0.451 164 D N 0.460 120.761 120.400 -0.164 0.000 2.328 164 D HA 0.105 4.753 4.640 0.014 0.000 0.221 164 D C -0.477 175.805 176.300 -0.030 0.000 1.072 164 D CA 0.171 54.127 54.000 -0.074 0.000 0.850 164 D CB 0.361 41.146 40.800 -0.025 0.000 0.922 164 D HN -0.087 nan 8.370 nan 0.000 0.516 165 V N 1.448 121.326 119.914 -0.060 0.000 2.498 165 V HA 0.193 4.321 4.120 0.014 0.000 0.279 165 V C 0.323 176.425 176.094 0.015 0.000 1.048 165 V CA -0.124 62.179 62.300 0.004 0.000 0.967 165 V CB 1.826 33.613 31.823 -0.060 0.000 0.988 165 V HN 0.014 nan 8.190 nan 0.000 0.473 166 E N 5.056 125.289 120.200 0.055 0.000 2.317 166 E HA 0.494 4.852 4.350 0.014 0.000 0.270 166 E C -1.825 174.804 176.600 0.049 0.000 0.899 166 E CA -0.518 55.910 56.400 0.045 0.000 0.814 166 E CB 1.673 31.380 29.700 0.013 0.000 1.296 166 E HN 0.671 nan 8.360 nan 0.000 0.404 167 I N 3.199 123.800 120.570 0.051 0.000 2.447 167 I HA 0.310 4.488 4.170 0.014 0.000 0.287 167 I C -0.581 175.540 176.117 0.006 0.000 1.023 167 I CA -0.500 60.813 61.300 0.021 0.000 1.083 167 I CB 2.314 40.314 38.000 -0.000 0.000 1.245 167 I HN 0.320 nan 8.210 nan 0.000 0.434 168 T N 7.223 121.765 114.554 -0.020 0.000 2.840 168 T HA 0.645 5.004 4.350 0.014 0.000 0.287 168 T C -0.472 174.190 174.700 -0.064 0.000 0.991 168 T CA -0.464 61.609 62.100 -0.046 0.000 0.964 168 T CB 1.148 69.965 68.868 -0.085 0.000 0.954 168 T HN 0.256 nan 8.240 nan 0.000 0.438 169 L N 2.450 123.649 121.223 -0.040 0.000 2.365 169 L HA 0.523 4.871 4.340 0.014 0.000 0.273 169 L C -0.042 176.869 176.870 0.068 0.000 1.000 169 L CA -1.114 53.719 54.840 -0.012 0.000 0.819 169 L CB 1.836 43.887 42.059 -0.014 0.000 1.284 169 L HN 0.532 nan 8.230 nan 0.000 0.418 170 D N 2.696 123.163 120.400 0.111 0.000 2.325 170 D HA 0.140 4.788 4.640 0.014 0.000 0.251 170 D C 0.954 177.322 176.300 0.114 0.000 1.196 170 D CA -0.091 54.053 54.000 0.240 0.000 0.866 170 D CB 1.520 42.431 40.800 0.186 0.000 1.101 170 D HN 0.494 nan 8.370 nan 0.000 0.476 171 L N 3.620 124.891 121.223 0.080 0.000 2.265 171 L HA -0.167 4.181 4.340 0.014 0.000 0.215 171 L C 2.130 179.037 176.870 0.062 0.000 1.117 171 L CA 0.864 55.736 54.840 0.053 0.000 0.782 171 L CB -0.087 41.997 42.059 0.043 0.000 0.914 171 L HN 0.260 nan 8.230 nan 0.000 0.441 172 K N -1.127 119.305 120.400 0.054 0.000 2.308 172 K HA 0.093 4.421 4.320 0.014 0.000 0.197 172 K C 1.800 178.429 176.600 0.049 0.000 1.049 172 K CA 1.308 57.624 56.287 0.047 0.000 0.991 172 K CB 0.064 32.585 32.500 0.034 0.000 0.836 172 K HN 0.339 nan 8.250 nan 0.000 0.500 173 T N -3.206 111.382 114.554 0.057 0.000 3.043 173 T HA 0.458 4.816 4.350 0.014 0.000 0.272 173 T C 1.066 175.796 174.700 0.051 0.000 0.990 173 T CA 0.531 62.662 62.100 0.052 0.000 0.897 173 T CB 0.491 69.390 68.868 0.051 0.000 1.111 173 T HN 0.105 nan 8.240 nan 0.000 0.529 174 A N 0.956 123.808 122.820 0.053 0.000 3.132 174 A HA 0.012 4.340 4.320 0.014 0.000 0.266 174 A C 1.110 178.713 177.584 0.031 0.000 1.216 174 A CA 0.891 52.953 52.037 0.041 0.000 0.985 174 A CB -2.521 16.503 19.000 0.040 0.000 1.102 174 A HN 1.925 nan 8.150 nan 0.000 0.833 175 A N -0.097 122.745 122.820 0.036 0.000 2.587 175 A HA 0.454 4.783 4.320 0.014 0.000 0.233 175 A C 0.700 178.284 177.584 0.000 0.000 1.049 175 A CA 1.225 53.275 52.037 0.022 0.000 0.754 175 A CB 0.047 19.065 19.000 0.029 0.000 0.977 175 A HN 1.807 nan 8.150 nan 0.000 0.509 176 S N 1.305 116.998 115.700 -0.012 0.000 2.474 176 S HA 0.544 5.022 4.470 0.014 0.000 0.321 176 S C 0.516 175.091 174.600 -0.042 0.000 1.080 176 S CA -0.752 57.432 58.200 -0.026 0.000 1.106 176 S CB -0.041 63.151 63.200 -0.014 0.000 0.984 176 S HN 0.575 nan 8.310 nan 0.000 0.464 177 L N 3.840 125.017 121.223 -0.078 0.000 2.731 177 L HA 0.447 4.795 4.340 0.014 0.000 0.240 177 L C 1.302 178.129 176.870 -0.072 0.000 1.120 177 L CA -0.449 54.333 54.840 -0.097 0.000 0.913 177 L CB -0.512 41.430 42.059 -0.195 0.000 1.213 177 L HN 0.635 nan 8.230 nan 0.000 0.515 178 G N -0.118 108.652 108.800 -0.049 0.000 2.522 178 G HA2 0.230 4.198 3.960 0.014 0.000 0.304 178 G HA3 0.230 4.198 3.960 0.014 0.000 0.304 178 G C 0.508 175.407 174.900 -0.002 0.000 1.210 178 G CA -0.364 44.720 45.100 -0.027 0.000 0.960 178 G HN -0.113 nan 8.290 nan 0.000 0.497 179 K N -0.677 119.729 120.400 0.010 0.000 2.015 179 K HA -0.108 4.220 4.320 0.014 0.000 0.216 179 K C 0.256 176.887 176.600 0.052 0.000 1.052 179 K CA 1.533 57.838 56.287 0.029 0.000 0.937 179 K CB -0.074 32.446 32.500 0.034 0.000 0.719 179 K HN 0.498 nan 8.250 nan 0.000 0.446 180 D N 0.037 120.478 120.400 0.069 0.000 2.193 180 D HA 0.151 4.799 4.640 0.014 0.000 0.249 180 D C -0.638 175.706 176.300 0.074 0.000 1.034 180 D CA 0.086 54.150 54.000 0.106 0.000 0.902 180 D CB 1.951 42.853 40.800 0.170 0.000 1.182 180 D HN -0.038 nan 8.370 nan 0.000 0.436 181 T N 1.581 116.181 114.554 0.078 0.000 2.792 181 T HA 0.329 4.687 4.350 0.014 0.000 0.280 181 T C 0.505 175.211 174.700 0.011 0.000 0.990 181 T CA -0.626 61.494 62.100 0.032 0.000 0.960 181 T CB 1.036 69.920 68.868 0.027 0.000 0.939 181 T HN 0.111 nan 8.240 nan 0.000 0.439 182 L N 2.639 123.842 121.223 -0.033 0.000 2.456 182 L HA 0.394 4.742 4.340 0.014 0.000 0.272 182 L C 1.246 177.942 176.870 -0.291 0.000 1.189 182 L CA -0.583 54.207 54.840 -0.084 0.000 0.846 182 L CB 0.202 42.234 42.059 -0.045 0.000 1.111 182 L HN 0.764 nan 8.230 nan 0.000 0.475 183 A N 3.251 125.797 122.820 -0.456 0.000 2.547 183 A HA 0.253 4.581 4.320 0.014 0.000 0.233 183 A C 0.398 177.254 177.584 -1.213 0.000 1.067 183 A CA -0.056 51.286 52.037 -1.158 0.000 0.763 183 A CB -0.313 18.138 19.000 -0.916 0.000 1.007 183 A HN 0.643 nan 8.150 nan 0.000 0.506 184 F N -0.854 118.032 119.950 -1.774 0.000 2.183 184 F HA -0.320 4.215 4.527 0.013 0.000 0.318 184 F C 1.326 176.854 175.800 -0.454 0.000 0.302 184 F CA 2.166 59.649 58.000 -0.863 0.000 0.912 184 F CB -0.893 37.704 39.000 -0.672 0.000 4.134 184 F HN 0.748 nan 8.300 nan 0.000 0.138 185 D N -0.807 119.592 120.400 -0.002 0.000 2.525 185 D HA 0.144 4.792 4.640 0.014 0.000 0.229 185 D C 0.901 177.185 176.300 -0.027 0.000 1.202 185 D CA 0.228 54.212 54.000 -0.026 0.000 0.828 185 D CB -1.240 39.553 40.800 -0.012 0.000 1.008 185 D HN 0.780 nan 8.370 nan 0.000 0.493 186 H N 0.298 119.272 119.070 -0.161 0.000 2.489 186 H HA -0.117 4.447 4.556 0.014 0.000 0.293 186 H C 2.126 177.363 175.328 -0.152 0.000 1.066 186 H CA 1.128 57.071 56.048 -0.174 0.000 1.305 186 H CB 0.468 30.166 29.762 -0.107 0.000 1.386 186 H HN 0.267 nan 8.280 nan 0.000 0.551 187 S N 1.050 116.750 115.700 -0.001 0.000 2.382 187 S HA -0.185 4.293 4.470 0.014 0.000 0.228 187 S C 1.820 176.401 174.600 -0.032 0.000 1.027 187 S CA 1.290 59.478 58.200 -0.020 0.000 0.991 187 S CB -0.100 63.087 63.200 -0.021 0.000 0.823 187 S HN 0.477 nan 8.310 nan 0.000 0.469 188 E N 1.063 121.224 120.200 -0.065 0.000 2.110 188 E HA -0.021 4.337 4.350 0.014 0.000 0.193 188 E C 2.054 178.587 176.600 -0.112 0.000 0.988 188 E CA 1.484 57.849 56.400 -0.058 0.000 0.804 188 E CB -0.345 29.330 29.700 -0.042 0.000 0.745 188 E HN 0.649 nan 8.360 nan 0.000 0.458 189 I N 0.660 121.037 120.570 -0.321 0.000 2.252 189 I HA -0.234 3.944 4.170 0.014 0.000 0.245 189 I C 2.314 178.402 176.117 -0.048 0.000 1.102 189 I CA 0.977 62.093 61.300 -0.307 0.000 1.385 189 I CB -0.298 37.408 38.000 -0.490 0.000 1.064 189 I HN 0.098 nan 8.210 nan 0.000 0.414 190 I N 0.764 121.314 120.570 -0.034 0.000 2.252 190 I HA -0.270 3.909 4.170 0.014 0.000 0.245 190 I C 2.522 178.715 176.117 0.126 0.000 1.102 190 I CA 1.176 62.505 61.300 0.049 0.000 1.385 190 I CB -0.214 37.804 38.000 0.030 0.000 1.064 190 I HN 0.148 nan 8.210 nan 0.000 0.414 191 I N 0.920 121.546 120.570 0.092 0.000 2.163 191 I HA -0.301 3.877 4.170 0.014 0.000 0.243 191 I C 2.545 178.761 176.117 0.164 0.000 1.085 191 I CA 1.614 62.992 61.300 0.130 0.000 1.347 191 I CB -1.114 36.932 38.000 0.077 0.000 1.044 191 I HN 0.216 nan 8.210 nan 0.000 0.408 192 K N 1.469 121.947 120.400 0.131 0.000 2.032 192 K HA -0.144 4.185 4.320 0.014 0.000 0.209 192 K C 2.145 178.816 176.600 0.118 0.000 1.048 192 K CA 1.847 58.207 56.287 0.121 0.000 0.927 192 K CB -0.373 32.236 32.500 0.182 0.000 0.712 192 K HN 0.273 nan 8.250 nan 0.000 0.441 193 A N -0.345 122.559 122.820 0.139 0.000 1.902 193 A HA -0.120 4.208 4.320 0.014 0.000 0.217 193 A C 2.199 179.877 177.584 0.157 0.000 1.181 193 A CA 1.516 53.627 52.037 0.123 0.000 0.623 193 A CB -0.857 18.216 19.000 0.122 0.000 0.818 193 A HN 0.463 nan 8.150 nan 0.000 0.443 194 F N 1.154 121.172 119.950 0.115 0.000 2.113 194 F HA -0.155 4.380 4.527 0.013 0.000 0.297 194 F C 2.074 177.935 175.800 0.102 0.000 1.103 194 F CA 1.934 60.041 58.000 0.178 0.000 1.248 194 F CB -0.120 38.987 39.000 0.178 0.000 0.999 194 F HN 0.193 nan 8.300 nan 0.000 0.475 195 N N 0.360 119.203 118.700 0.239 0.000 2.244 195 N HA -0.173 4.576 4.740 0.014 0.000 0.183 195 N C 1.891 177.385 175.510 -0.027 0.000 1.016 195 N CA 0.970 54.088 53.050 0.112 0.000 0.866 195 N CB -0.432 38.132 38.487 0.127 0.000 0.980 195 N HN 0.212 nan 8.380 nan 0.000 0.430 196 R N 1.064 121.546 120.500 -0.029 0.000 2.081 196 R HA 0.010 4.358 4.340 0.014 0.000 0.235 196 R C 1.821 178.030 176.300 -0.151 0.000 1.131 196 R CA 0.965 57.026 56.100 -0.064 0.000 0.960 196 R CB -0.652 29.631 30.300 -0.029 0.000 0.856 196 R HN -0.034 nan 8.270 nan 0.000 0.436 197 V N -0.145 119.618 119.914 -0.252 0.000 2.261 197 V HA -0.239 3.889 4.120 0.014 0.000 0.246 197 V C 2.367 178.105 176.094 -0.594 0.000 1.047 197 V CA 1.887 63.888 62.300 -0.499 0.000 1.015 197 V CB -0.597 30.693 31.823 -0.889 0.000 0.642 197 V HN 0.201 nan 8.190 nan 0.000 0.446 198 V N 0.608 120.196 119.914 -0.544 0.000 2.278 198 V HA -0.348 3.780 4.120 0.014 0.000 0.251 198 V C 2.232 178.185 176.094 -0.235 0.000 1.062 198 V CA 2.461 64.549 62.300 -0.355 0.000 1.038 198 V CB -0.853 30.872 31.823 -0.164 0.000 0.646 198 V HN 0.575 nan 8.190 nan 0.000 0.447 199 D N -0.747 119.556 120.400 -0.162 0.000 2.264 199 D HA -0.012 4.636 4.640 0.014 0.000 0.208 199 D C 1.222 177.469 176.300 -0.090 0.000 0.966 199 D CA 0.990 54.936 54.000 -0.090 0.000 0.864 199 D CB 0.089 40.858 40.800 -0.052 0.000 0.933 199 D HN 0.458 nan 8.370 nan 0.000 0.499 203 H N -0.117 118.830 119.070 -0.205 0.000 3.360 203 H HA 0.339 4.903 4.556 0.014 0.000 0.262 203 H C -0.077 174.853 175.328 -0.664 0.000 1.149 203 H CA 0.090 55.944 56.048 -0.322 0.000 1.181 203 H CB 1.291 30.987 29.762 -0.111 0.000 1.564 203 H HN -0.104 nan 8.280 nan 0.000 0.565 204 E N 1.856 121.775 120.200 -0.467 0.000 2.768 204 E HA 0.169 4.528 4.350 0.014 0.000 0.290 204 E C -2.724 173.671 176.600 -0.342 0.000 1.100 204 E CA -1.776 54.354 56.400 -0.450 0.000 0.768 204 E CB 1.202 30.769 29.700 -0.222 0.000 1.501 204 E HN 0.042 nan 8.360 nan 0.000 0.384 205 P HA 0.122 nan 4.420 nan 0.000 0.226 205 P C 0.603 177.813 177.300 -0.151 0.000 1.758 205 P CA -0.042 62.962 63.100 -0.159 0.000 0.896 205 P CB 0.184 31.905 31.700 0.036 0.000 1.784 206 Q N -0.039 119.661 119.800 -0.166 0.000 2.152 206 Q HA -0.148 4.200 4.340 0.014 0.000 0.206 206 Q C 1.880 177.615 176.000 -0.442 0.000 0.985 206 Q CA 1.296 57.030 55.803 -0.114 0.000 0.863 206 Q CB -0.532 28.258 28.738 0.087 0.000 0.904 206 Q HN 0.157 nan 8.270 nan 0.000 0.422 207 V N 1.136 120.528 119.914 -0.871 0.000 2.527 207 V HA -0.256 3.872 4.120 0.014 0.000 0.255 207 V C 1.839 177.455 176.094 -0.796 0.000 1.081 207 V CA 1.497 62.881 62.300 -1.525 0.000 1.092 207 V CB -0.337 30.767 31.823 -1.199 0.000 0.673 207 V HN 0.385 nan 8.190 nan 0.000 0.470 208 L N -0.536 120.407 121.223 -0.466 0.000 2.549 208 L HA -0.201 4.147 4.340 0.014 0.000 0.230 208 L C 2.471 179.147 176.870 -0.324 0.000 1.162 208 L CA 1.089 55.663 54.840 -0.443 0.000 0.834 208 L CB -0.714 40.982 42.059 -0.606 0.000 0.947 208 L HN 0.461 nan 8.230 nan 0.000 0.452 209 Q N 0.015 119.694 119.800 -0.201 0.000 2.135 209 Q HA -0.198 4.150 4.340 0.014 0.000 0.204 209 Q C 2.366 178.389 176.000 0.038 0.000 0.981 209 Q CA 1.962 57.766 55.803 0.001 0.000 0.856 209 Q CB -0.241 28.573 28.738 0.126 0.000 0.902 209 Q HN 0.650 nan 8.270 nan 0.000 0.425 210 V N -1.733 118.176 119.914 -0.008 0.000 2.982 210 V HA -0.189 3.939 4.120 0.014 0.000 0.265 210 V C 1.642 177.779 176.094 0.070 0.000 1.122 210 V CA 1.438 63.782 62.300 0.072 0.000 1.143 210 V CB -0.594 31.290 31.823 0.102 0.000 0.726 210 V HN 0.297 nan 8.190 nan 0.000 0.507 211 L N 0.963 122.188 121.223 0.003 0.000 2.509 211 L HA 0.430 4.778 4.340 0.014 0.000 0.222 211 L C 1.672 178.621 176.870 0.131 0.000 1.123 211 L CA 0.715 55.587 54.840 0.054 0.000 0.856 211 L CB -0.390 41.627 42.059 -0.070 0.000 0.985 211 L HN 0.662 nan 8.230 nan 0.000 0.456 212 G N 0.835 109.713 108.800 0.130 0.000 2.303 212 G HA2 -0.284 3.684 3.960 0.014 0.000 0.260 212 G HA3 -0.284 3.684 3.960 0.014 0.000 0.260 212 G C 0.474 175.461 174.900 0.145 0.000 1.106 212 G CA 0.325 45.502 45.100 0.127 0.000 0.900 212 G HN 0.280 nan 8.290 nan 0.000 0.495 213 K N -2.059 118.458 120.400 0.195 0.000 3.578 213 K HA -0.189 4.139 4.320 0.014 0.000 0.270 213 K C 0.462 177.120 176.600 0.097 0.000 1.003 213 K CA 2.941 59.321 56.287 0.156 0.000 1.128 213 K CB -1.427 31.129 32.500 0.094 0.000 1.341 213 K HN 1.395 nan 8.250 nan 0.000 0.499 214 D N -0.885 119.579 120.400 0.107 0.000 2.596 214 D HA 0.658 5.307 4.640 0.014 0.000 0.234 214 D C -0.600 175.764 176.300 0.106 0.000 1.181 214 D CA -0.820 53.139 54.000 -0.068 0.000 0.856 214 D CB 1.253 41.975 40.800 -0.131 0.000 1.498 214 D HN 0.016 nan 8.370 nan 0.000 0.446 215 F N -2.106 117.835 119.950 -0.016 0.000 2.690 215 F HA 0.559 5.093 4.527 0.012 0.000 0.311 215 F C -0.261 175.556 175.800 0.027 0.000 1.111 215 F CA -1.114 56.874 58.000 -0.021 0.000 1.003 215 F CB 0.783 39.739 39.000 -0.074 0.000 1.283 215 F HN 0.411 nan 8.300 nan 0.000 0.442 216 T N -0.020 114.668 114.554 0.223 0.000 2.828 216 T HA 0.299 4.657 4.350 0.014 0.000 0.290 216 T C 1.202 176.036 174.700 0.224 0.000 1.019 216 T CA -0.706 61.530 62.100 0.226 0.000 1.031 216 T CB 0.847 69.813 68.868 0.163 0.000 1.001 216 T HN 0.576 nan 8.240 nan 0.000 0.531 217 I N 1.188 121.886 120.570 0.213 0.000 2.264 217 I HA -0.151 4.027 4.170 0.014 0.000 0.248 217 I C 2.684 178.774 176.117 -0.044 0.000 1.111 217 I CA 1.407 62.735 61.300 0.047 0.000 1.382 217 I CB -2.255 35.644 38.000 -0.168 0.000 1.060 217 I HN 0.773 nan 8.210 nan 0.000 0.418 218 T N 0.753 115.391 114.554 0.139 0.000 2.684 218 T HA -0.190 4.168 4.350 0.014 0.000 0.267 218 T C 1.804 176.451 174.700 -0.089 0.000 1.036 218 T CA 1.513 63.647 62.100 0.057 0.000 1.148 218 T CB -0.220 68.701 68.868 0.089 0.000 0.863 218 T HN 0.437 nan 8.240 nan 0.000 0.436 219 E N 1.124 121.300 120.200 -0.040 0.000 2.051 219 E HA -0.073 4.285 4.350 0.014 0.000 0.192 219 E C 2.583 179.080 176.600 -0.172 0.000 0.991 219 E CA 1.049 57.406 56.400 -0.072 0.000 0.799 219 E CB -0.264 29.451 29.700 0.024 0.000 0.748 219 E HN 0.484 nan 8.360 nan 0.000 0.449 220 A N 1.427 124.145 122.820 -0.170 0.000 1.877 220 A HA -0.210 4.118 4.320 0.014 0.000 0.216 220 A C 2.073 179.450 177.584 -0.346 0.000 1.186 220 A CA 1.501 53.404 52.037 -0.224 0.000 0.620 220 A CB -0.444 18.508 19.000 -0.081 0.000 0.822 220 A HN 0.068 nan 8.150 nan 0.000 0.443 221 R N -0.117 119.996 120.500 -0.645 0.000 2.103 221 R HA -0.145 4.204 4.340 0.014 0.000 0.242 221 R C 2.191 178.392 176.300 -0.165 0.000 1.142 221 R CA 1.829 57.547 56.100 -0.637 0.000 0.960 221 R CB -0.274 29.697 30.300 -0.548 0.000 0.858 221 R HN 0.504 nan 8.270 nan 0.000 0.439 222 K N 0.045 120.356 120.400 -0.149 0.000 2.097 222 K HA -0.083 4.245 4.320 0.014 0.000 0.205 222 K C 2.070 178.616 176.600 -0.090 0.000 1.050 222 K CA 1.210 57.442 56.287 -0.091 0.000 0.938 222 K CB -0.017 32.380 32.500 -0.172 0.000 0.718 222 K HN 0.041 nan 8.250 nan 0.000 0.442 223 V N 0.884 120.668 119.914 -0.216 0.000 2.270 223 V HA -0.216 3.913 4.120 0.014 0.000 0.245 223 V C 2.001 178.160 176.094 0.109 0.000 1.043 223 V CA 1.617 63.773 62.300 -0.241 0.000 1.014 223 V CB -0.531 31.086 31.823 -0.345 0.000 0.645 223 V HN 0.113 nan 8.190 nan 0.000 0.447 224 F N 1.011 120.931 119.950 -0.050 0.000 2.120 224 F HA -0.257 4.277 4.527 0.013 0.000 0.300 224 F C 2.399 178.242 175.800 0.072 0.000 1.095 224 F CA 1.630 59.657 58.000 0.046 0.000 1.249 224 F CB -0.949 38.078 39.000 0.046 0.000 0.995 224 F HN 0.111 nan 8.300 nan 0.000 0.480 225 A N -0.681 122.264 122.820 0.209 0.000 1.929 225 A HA -0.131 4.197 4.320 0.014 0.000 0.216 225 A C 2.241 179.885 177.584 0.101 0.000 1.176 225 A CA 1.138 53.266 52.037 0.151 0.000 0.628 225 A CB -0.365 18.729 19.000 0.156 0.000 0.816 225 A HN 0.078 nan 8.150 nan 0.000 0.444 226 K N -0.353 120.077 120.400 0.049 0.000 2.103 226 K HA -0.078 4.250 4.320 0.014 0.000 0.207 226 K C 1.395 177.936 176.600 -0.097 0.000 1.048 226 K CA 1.249 57.506 56.287 -0.051 0.000 0.930 226 K CB -0.797 31.631 32.500 -0.121 0.000 0.716 226 K HN 0.558 nan 8.250 nan 0.000 0.444 227 F N 0.509 120.457 119.950 -0.004 0.000 2.259 227 F HA 0.011 4.546 4.527 0.012 0.000 0.298 227 F C 2.070 177.893 175.800 0.038 0.000 1.088 227 F CA 0.655 58.597 58.000 -0.096 0.000 1.358 227 F CB -0.338 38.398 39.000 -0.440 0.000 1.040 227 F HN -0.122 nan 8.300 nan 0.000 0.505 228 L N -0.978 120.356 121.223 0.185 0.000 2.240 228 L HA 0.140 4.488 4.340 0.014 0.000 0.211 228 L C 1.775 178.726 176.870 0.134 0.000 1.106 228 L CA 0.901 55.829 54.840 0.147 0.000 0.793 228 L CB -0.791 41.346 42.059 0.131 0.000 0.927 228 L HN 0.328 nan 8.230 nan 0.000 0.446 229 G N 0.695 109.562 108.800 0.112 0.000 2.149 229 G HA2 -0.209 3.759 3.960 0.014 0.000 0.235 229 G HA3 -0.209 3.759 3.960 0.014 0.000 0.235 229 G C 0.071 175.001 174.900 0.050 0.000 1.018 229 G CA 0.199 45.333 45.100 0.057 0.000 0.728 229 G HN 0.289 nan 8.290 nan 0.000 0.508 230 V N -3.283 116.671 119.914 0.066 0.000 3.103 230 V HA 0.861 4.989 4.120 0.014 0.000 0.318 230 V C 0.253 176.386 176.094 0.065 0.000 1.114 230 V CA -1.013 61.322 62.300 0.058 0.000 1.020 230 V CB 2.023 33.883 31.823 0.060 0.000 1.085 230 V HN 0.175 nan 8.190 nan 0.000 0.446 231 D N 0.851 121.273 120.400 0.037 0.000 2.371 231 D HA 0.118 4.766 4.640 0.014 0.000 0.256 231 D C 0.957 177.250 176.300 -0.013 0.000 1.193 231 D CA 0.351 54.358 54.000 0.012 0.000 0.881 231 D CB 0.636 41.401 40.800 -0.058 0.000 1.143 231 D HN 0.762 nan 8.370 nan 0.000 0.473 232 Y N 3.767 124.073 120.300 0.009 0.000 2.271 232 Y HA -0.254 4.305 4.550 0.015 0.000 0.284 232 Y C 1.593 177.484 175.900 -0.015 0.000 1.189 232 Y CA 1.304 59.396 58.100 -0.014 0.000 1.229 232 Y CB -0.337 38.110 38.460 -0.022 0.000 0.973 232 Y HN 0.347 nan 8.280 nan 0.000 0.537 233 R N 0.707 120.777 120.500 -0.717 0.000 2.235 233 R HA -0.049 4.299 4.340 0.014 0.000 0.213 233 R C 2.318 178.501 176.300 -0.194 0.000 1.059 233 R CA 1.052 56.847 56.100 -0.509 0.000 0.997 233 R CB -0.361 29.601 30.300 -0.564 0.000 0.884 233 R HN 0.605 nan 8.270 nan 0.000 0.462 234 S N 0.503 116.124 115.700 -0.131 0.000 2.562 234 S HA 0.085 4.563 4.470 0.014 0.000 0.221 234 S C 0.902 175.500 174.600 -0.003 0.000 0.975 234 S CA -0.064 58.107 58.200 -0.047 0.000 0.918 234 S CB -0.030 63.154 63.200 -0.027 0.000 0.772 234 S HN 0.126 nan 8.310 nan 0.000 0.531 235 I N 3.062 123.631 120.570 -0.001 0.000 2.287 235 I HA 0.260 4.438 4.170 0.014 0.000 0.290 235 I C -0.159 175.978 176.117 0.033 0.000 1.069 235 I CA -0.718 60.598 61.300 0.026 0.000 1.237 235 I CB 0.384 38.381 38.000 -0.005 0.000 1.418 235 I HN 0.079 nan 8.210 nan 0.000 0.481 236 D N 4.880 125.318 120.400 0.064 0.000 2.487 236 D HA -0.135 4.514 4.640 0.014 0.000 0.243 236 D C 1.495 177.877 176.300 0.136 0.000 1.154 236 D CA 0.505 54.560 54.000 0.092 0.000 0.876 236 D CB 0.732 41.581 40.800 0.081 0.000 1.161 236 D HN 0.425 nan 8.370 nan 0.000 0.478 237 H N 2.748 121.848 119.070 0.049 0.000 2.319 237 H HA -0.166 4.397 4.556 0.013 0.000 0.299 237 H C 1.819 177.217 175.328 0.118 0.000 1.092 237 H CA 1.861 57.952 56.048 0.072 0.000 1.302 237 H CB -0.031 29.764 29.762 0.055 0.000 1.373 237 H HN 0.501 nan 8.280 nan 0.000 0.497 238 S N -0.017 115.826 115.700 0.237 0.000 2.383 238 S HA -0.101 4.377 4.470 0.014 0.000 0.227 238 S C 1.895 176.538 174.600 0.073 0.000 1.026 238 S CA 1.063 59.360 58.200 0.161 0.000 0.981 238 S CB -0.092 63.195 63.200 0.145 0.000 0.818 238 S HN 0.476 nan 8.310 nan 0.000 0.472 239 N N -0.186 118.558 118.700 0.074 0.000 2.250 239 N HA -0.011 4.737 4.740 0.014 0.000 0.181 239 N C 1.480 177.000 175.510 0.016 0.000 1.017 239 N CA 1.080 54.154 53.050 0.040 0.000 0.866 239 N CB -0.344 38.174 38.487 0.052 0.000 0.985 239 N HN 0.534 nan 8.380 nan 0.000 0.429 240 F N 2.495 122.372 119.950 -0.122 0.000 2.128 240 F HA -0.043 4.492 4.527 0.013 0.000 0.295 240 F C 2.484 178.153 175.800 -0.218 0.000 1.100 240 F CA 1.178 59.063 58.000 -0.191 0.000 1.260 240 F CB -0.039 38.820 39.000 -0.236 0.000 1.009 240 F HN -0.183 nan 8.300 nan 0.000 0.476 241 K N 0.342 120.722 120.400 -0.033 0.000 2.074 241 K HA -0.236 4.092 4.320 0.014 0.000 0.209 241 K C 2.206 178.710 176.600 -0.161 0.000 1.048 241 K CA 1.497 57.717 56.287 -0.111 0.000 0.926 241 K CB -0.090 32.361 32.500 -0.082 0.000 0.713 241 K HN 0.161 nan 8.250 nan 0.000 0.444 242 K N 0.210 120.533 120.400 -0.129 0.000 2.076 242 K HA 0.025 4.353 4.320 0.014 0.000 0.204 242 K C 1.114 177.583 176.600 -0.219 0.000 1.051 242 K CA 0.644 56.850 56.287 -0.135 0.000 0.949 242 K CB -0.154 32.301 32.500 -0.074 0.000 0.726 242 K HN 0.175 nan 8.250 nan 0.000 0.443 246 Q N 0.484 119.891 119.800 -0.654 0.000 2.290 246 Q HA -0.202 4.146 4.340 0.014 0.000 0.211 246 Q C 0.896 176.462 176.000 -0.723 0.000 0.991 246 Q CA 2.205 57.592 55.803 -0.693 0.000 0.893 246 Q CB -0.619 27.592 28.738 -0.878 0.000 0.913 246 Q HN 0.714 nan 8.270 nan 0.000 0.428 247 Y N -0.872 119.163 120.300 -0.442 0.000 2.466 247 Y HA 0.311 4.869 4.550 0.013 0.000 0.272 247 Y C 0.086 175.972 175.900 -0.024 0.000 1.169 247 Y CA -0.605 57.315 58.100 -0.300 0.000 1.285 247 Y CB 0.322 38.554 38.460 -0.380 0.000 1.078 247 Y HN -0.007 nan 8.280 nan 0.000 0.523 248 F N -0.412 119.596 119.950 0.097 0.000 2.557 248 F HA 0.509 5.045 4.527 0.015 0.000 0.336 248 F C 1.065 176.955 175.800 0.150 0.000 1.058 248 F CA -2.147 55.939 58.000 0.143 0.000 0.988 248 F CB 1.496 40.523 39.000 0.046 0.000 1.275 248 F HN -0.213 nan 8.300 nan 0.000 0.488 249 E N 0.544 120.973 120.200 0.381 0.000 2.831 249 E HA 0.260 4.618 4.350 0.014 0.000 0.254 249 E C 1.625 178.287 176.600 0.103 0.000 1.015 249 E CA 0.949 57.459 56.400 0.183 0.000 1.016 249 E CB -0.452 29.299 29.700 0.084 0.000 2.665 249 E HN 0.562 nan 8.360 nan 0.000 0.583 250 E N 0.495 120.620 120.200 -0.126 0.000 2.226 250 E HA 0.522 4.880 4.350 0.014 0.000 0.238 250 E C 1.444 177.936 176.600 -0.181 0.000 0.859 250 E CA 1.200 57.512 56.400 -0.146 0.000 1.114 250 E CB -1.176 28.402 29.700 -0.203 0.000 1.184 250 E HN 0.322 nan 8.360 nan 0.000 0.517 251 L N -1.894 119.182 121.223 -0.244 0.000 2.931 251 L HA 0.901 5.249 4.340 0.014 0.000 0.225 251 L C 1.312 178.032 176.870 -0.250 0.000 1.998 251 L CA 0.133 54.854 54.840 -0.198 0.000 2.541 251 L CB 0.462 42.444 42.059 -0.130 0.000 2.490 251 L HN 1.029 nan 8.230 nan 0.000 0.610 252 G N -2.778 105.916 108.800 -0.177 0.000 2.949 252 G HA2 0.870 4.838 3.960 0.014 0.000 0.285 252 G HA3 0.870 4.838 3.960 0.014 0.000 0.285 252 G C -0.705 174.125 174.900 -0.117 0.000 1.395 252 G CA 0.985 45.987 45.100 -0.163 0.000 0.901 252 G HN 1.742 nan 8.290 nan 0.000 0.519 262 S N 0.147 115.852 115.700 0.009 0.000 2.652 262 S HA 0.630 5.108 4.470 0.014 0.000 0.270 262 S C 0.322 174.935 174.600 0.021 0.000 1.243 262 S CA -0.632 57.590 58.200 0.036 0.000 0.999 262 S CB 1.944 65.185 63.200 0.068 0.000 0.973 262 S HN 0.139 nan 8.310 nan 0.000 0.544 263 K N 0.680 121.106 120.400 0.043 0.000 2.270 263 K HA 0.448 4.776 4.320 0.014 0.000 0.276 263 K C -0.654 175.865 176.600 -0.135 0.000 1.023 263 K CA -0.027 56.195 56.287 -0.108 0.000 0.955 263 K CB 0.414 32.768 32.500 -0.244 0.000 0.975 263 K HN 0.578 nan 8.250 nan 0.000 0.471 264 I N 3.966 124.348 120.570 -0.314 0.000 2.353 264 I HA 0.247 4.425 4.170 0.014 0.000 0.293 264 I C -0.805 174.939 176.117 -0.622 0.000 0.992 264 I CA -0.616 60.500 61.300 -0.307 0.000 1.268 264 I CB 0.613 38.480 38.000 -0.223 0.000 1.387 264 I HN 0.468 nan 8.210 nan 0.000 0.478 265 Y N 3.959 123.914 120.300 -0.573 0.000 2.536 265 Y HA 0.465 5.023 4.550 0.013 0.000 0.347 265 Y C -0.145 175.005 175.900 -1.249 0.000 1.000 265 Y CA -0.926 56.716 58.100 -0.764 0.000 1.051 265 Y CB 1.655 39.628 38.460 -0.812 0.000 1.259 265 Y HN 0.470 nan 8.280 nan 0.000 0.468 266 Q N 1.416 120.906 119.800 -0.517 0.000 2.359 266 Q HA 0.706 5.055 4.340 0.014 0.000 0.275 266 Q C -1.515 174.549 176.000 0.106 0.000 1.082 266 Q CA -1.076 54.544 55.803 -0.305 0.000 0.849 266 Q CB 2.098 30.796 28.738 -0.066 0.000 1.377 266 Q HN 0.697 nan 8.270 nan 0.000 0.452 267 L N 1.079 122.535 121.223 0.388 0.000 2.439 267 L HA 0.452 4.801 4.340 0.014 0.000 0.269 267 L C 0.517 177.550 176.870 0.273 0.000 1.179 267 L CA 0.325 55.433 54.840 0.446 0.000 0.828 267 L CB 0.232 42.517 42.059 0.377 0.000 1.106 267 L HN 0.914 nan 8.230 nan 0.000 0.467 268 K N 0.000 120.555 120.400 0.258 0.000 2.780 268 K HA 0.000 4.328 4.320 0.014 0.000 0.191 268 K CA 0.000 56.389 56.287 0.170 0.000 0.838 268 K CB 0.000 nan 32.500 nan 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543