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 2bfa_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXXDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.928 176.094 -0.277 0.000 1.182 6 V CA 0.000 62.160 62.300 -0.234 0.000 1.235 6 V CB 0.000 31.683 31.823 -0.233 0.000 1.184 7 P HA 0.486 nan 4.420 nan 0.000 0.274 7 P C -0.866 176.320 177.300 -0.191 0.000 1.237 7 P CA -0.159 62.767 63.100 -0.291 0.000 0.793 7 P CB 1.599 33.025 31.700 -0.457 0.000 0.977 8 V N 0.985 120.872 119.914 -0.046 0.000 2.513 8 V HA 0.645 4.765 4.120 0.001 0.000 0.299 8 V C 0.179 176.374 176.094 0.168 0.000 1.035 8 V CA -0.706 61.575 62.300 -0.031 0.000 0.889 8 V CB 1.433 33.228 31.823 -0.046 0.000 0.988 8 V HN 0.829 nan 8.190 nan 0.000 0.440 9 A N 4.580 127.472 122.820 0.120 0.000 2.343 9 A HA 0.835 5.156 4.320 0.001 0.000 0.316 9 A C -1.169 176.487 177.584 0.120 0.000 1.104 9 A CA -0.535 51.545 52.037 0.071 0.000 0.768 9 A CB 1.307 20.211 19.000 -0.160 0.000 1.213 9 A HN 0.830 nan 8.150 nan 0.000 0.456 10 L N 3.744 125.061 121.223 0.156 0.000 2.265 10 L HA 0.673 5.013 4.340 0.001 0.000 0.289 10 L C -1.056 175.882 176.870 0.114 0.000 1.033 10 L CA -0.141 54.803 54.840 0.174 0.000 0.814 10 L CB 1.347 43.539 42.059 0.220 0.000 1.203 10 L HN 0.362 nan 8.230 nan 0.000 0.423 11 V N 4.144 124.133 119.914 0.125 0.000 2.350 11 V HA 0.441 4.561 4.120 0.001 0.000 0.285 11 V C 0.349 176.539 176.094 0.159 0.000 1.014 11 V CA -0.397 61.964 62.300 0.102 0.000 0.831 11 V CB 1.491 33.364 31.823 0.084 0.000 1.000 11 V HN 0.883 nan 8.190 nan 0.000 0.433 12 T N 0.923 115.546 114.554 0.116 0.000 2.910 12 T HA 0.520 4.870 4.350 0.001 0.000 0.293 12 T C 1.015 175.886 174.700 0.285 0.000 1.015 12 T CA 0.349 62.547 62.100 0.162 0.000 1.094 12 T CB 1.323 70.127 68.868 -0.105 0.000 0.968 12 T HN 1.891 nan 8.240 nan 0.000 0.521 13 G N 1.341 110.469 108.800 0.547 0.000 2.371 13 G HA2 -0.020 3.941 3.960 0.001 0.000 0.299 13 G HA3 -0.020 3.941 3.960 0.001 0.000 0.299 13 G C 0.706 175.725 174.900 0.199 0.000 1.014 13 G CA 0.007 45.296 45.100 0.314 0.000 1.097 13 G HN 1.534 nan 8.290 nan 0.000 0.512 14 A N -0.757 122.181 122.820 0.195 0.000 2.275 14 A HA 0.674 4.995 4.320 0.001 0.000 0.212 14 A C 2.475 180.112 177.584 0.089 0.000 1.201 14 A CA 1.354 53.469 52.037 0.130 0.000 0.843 14 A CB -0.180 18.901 19.000 0.136 0.000 0.873 14 A HN 1.793 nan 8.150 nan 0.000 0.492 15 A N 0.720 123.593 122.820 0.088 0.000 1.877 15 A HA 0.007 4.328 4.320 0.001 0.000 0.216 15 A C 1.306 178.905 177.584 0.025 0.000 1.186 15 A CA 1.651 53.710 52.037 0.036 0.000 0.620 15 A CB -0.147 18.869 19.000 0.026 0.000 0.822 15 A HN 0.632 nan 8.150 nan 0.000 0.443 16 K N -3.726 116.700 120.400 0.044 0.000 2.318 16 K HA 0.675 4.995 4.320 0.001 0.000 0.265 16 K C 0.131 176.756 176.600 0.041 0.000 1.055 16 K CA -1.013 55.294 56.287 0.034 0.000 0.896 16 K CB 1.207 33.725 32.500 0.030 0.000 1.479 16 K HN 0.116 nan 8.250 nan 0.000 0.449 17 R N -0.582 119.939 120.500 0.034 0.000 3.772 17 R HA -0.288 4.053 4.340 0.001 0.000 0.480 17 R C 1.585 177.905 176.300 0.034 0.000 0.241 17 R CA 1.749 57.870 56.100 0.035 0.000 1.508 17 R CB -1.859 28.464 30.300 0.039 0.000 0.956 17 R HN 0.599 nan 8.270 nan 0.000 0.583 18 L N 0.184 121.427 121.223 0.034 0.000 2.083 18 L HA -0.115 4.225 4.340 0.001 0.000 0.209 18 L C 2.577 179.469 176.870 0.036 0.000 1.083 18 L CA 1.795 56.653 54.840 0.031 0.000 0.752 18 L CB -0.919 41.154 42.059 0.025 0.000 0.899 18 L HN 0.848 nan 8.230 nan 0.000 0.433 19 G N 0.169 108.998 108.800 0.048 0.000 2.446 19 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 19 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 19 G C 1.753 176.684 174.900 0.051 0.000 1.168 19 G CA 0.871 46.006 45.100 0.059 0.000 0.771 19 G HN 0.298 nan 8.290 nan 0.000 0.551 20 R N 0.140 120.666 120.500 0.044 0.000 2.081 20 R HA -0.048 4.292 4.340 0.001 0.000 0.235 20 R C 2.655 178.970 176.300 0.026 0.000 1.131 20 R CA 1.831 57.950 56.100 0.032 0.000 0.960 20 R CB -0.550 29.763 30.300 0.022 0.000 0.856 20 R HN 0.323 nan 8.270 nan 0.000 0.436 21 S N 0.051 115.767 115.700 0.027 0.000 2.382 21 S HA -0.067 4.404 4.470 0.001 0.000 0.228 21 S C 1.880 176.496 174.600 0.026 0.000 1.027 21 S CA 1.232 59.447 58.200 0.025 0.000 0.991 21 S CB -0.160 63.055 63.200 0.025 0.000 0.823 21 S HN 0.382 nan 8.310 nan 0.000 0.469 22 I N 1.314 121.899 120.570 0.024 0.000 2.252 22 I HA -0.137 4.034 4.170 0.001 0.000 0.245 22 I C 2.727 178.850 176.117 0.010 0.000 1.102 22 I CA 1.063 62.371 61.300 0.013 0.000 1.385 22 I CB -0.476 37.529 38.000 0.008 0.000 1.064 22 I HN 0.347 nan 8.210 nan 0.000 0.414 23 A N 0.493 123.329 122.820 0.026 0.000 1.877 23 A HA -0.237 4.084 4.320 0.001 0.000 0.216 23 A C 2.202 179.823 177.584 0.062 0.000 1.186 23 A CA 1.766 53.827 52.037 0.040 0.000 0.620 23 A CB -0.628 18.403 19.000 0.051 0.000 0.822 23 A HN 0.423 nan 8.150 nan 0.000 0.443 24 E N -0.698 119.530 120.200 0.045 0.000 2.077 24 E HA -0.124 4.226 4.350 0.001 0.000 0.193 24 E C 2.155 178.811 176.600 0.094 0.000 0.989 24 E CA 0.825 57.258 56.400 0.055 0.000 0.800 24 E CB -0.405 29.310 29.700 0.025 0.000 0.746 24 E HN 0.613 nan 8.360 nan 0.000 0.452 25 G N 1.220 110.058 108.800 0.063 0.000 2.446 25 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 25 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 25 G C 1.569 176.513 174.900 0.074 0.000 1.168 25 G CA 0.662 45.798 45.100 0.061 0.000 0.771 25 G HN 0.090 nan 8.290 nan 0.000 0.551 26 L N -0.598 120.646 121.223 0.034 0.000 2.056 26 L HA -0.080 4.261 4.340 0.001 0.000 0.207 26 L C 2.681 179.656 176.870 0.175 0.000 1.078 26 L CA 1.214 56.051 54.840 -0.004 0.000 0.749 26 L CB -0.540 41.367 42.059 -0.254 0.000 0.901 26 L HN 0.305 nan 8.230 nan 0.000 0.433 27 H N 0.542 119.652 119.070 0.067 0.000 2.352 27 H HA -0.160 4.396 4.556 0.000 0.000 0.299 27 H C 2.073 177.444 175.328 0.071 0.000 1.097 27 H CA 1.616 57.708 56.048 0.074 0.000 1.311 27 H CB 0.335 30.123 29.762 0.044 0.000 1.377 27 H HN 0.331 nan 8.280 nan 0.000 0.504 28 A N 0.924 123.856 122.820 0.188 0.000 2.070 28 A HA -0.107 4.214 4.320 0.001 0.000 0.220 28 A C 2.044 179.663 177.584 0.059 0.000 1.159 28 A CA 1.289 53.397 52.037 0.118 0.000 0.656 28 A CB -0.103 18.964 19.000 0.111 0.000 0.800 28 A HN 0.383 nan 8.150 nan 0.000 0.453 29 E N -1.442 118.815 120.200 0.094 0.000 2.489 29 E HA 0.199 4.550 4.350 0.001 0.000 0.193 29 E C 1.243 177.836 176.600 -0.010 0.000 1.057 29 E CA 0.705 57.160 56.400 0.092 0.000 0.866 29 E CB 0.097 29.925 29.700 0.213 0.000 0.916 29 E HN 0.769 nan 8.360 nan 0.000 0.500 30 G N 0.556 109.309 108.800 -0.078 0.000 2.184 30 G HA2 -0.252 3.709 3.960 0.001 0.000 0.206 30 G HA3 -0.252 3.709 3.960 0.001 0.000 0.206 30 G C -0.094 174.642 174.900 -0.274 0.000 0.995 30 G CA -0.379 44.594 45.100 -0.211 0.000 0.651 30 G HN 0.207 nan 8.290 nan 0.000 0.511 31 Y N 1.601 121.770 120.300 -0.219 0.000 2.411 31 Y HA 0.504 5.054 4.550 0.001 0.000 0.333 31 Y C 1.086 176.804 175.900 -0.304 0.000 1.186 31 Y CA 0.445 58.410 58.100 -0.225 0.000 1.381 31 Y CB 1.001 39.381 38.460 -0.132 0.000 1.273 31 Y HN 0.441 nan 8.280 nan 0.000 0.546 32 A N 3.129 125.777 122.820 -0.286 0.000 2.354 32 A HA 0.600 4.921 4.320 0.001 0.000 0.269 32 A C -0.876 176.491 177.584 -0.363 0.000 1.109 32 A CA -0.527 51.189 52.037 -0.535 0.000 0.800 32 A CB 0.243 18.411 19.000 -1.387 0.000 1.045 32 A HN 0.531 nan 8.150 nan 0.000 0.489 33 V N 1.913 121.770 119.914 -0.094 0.000 2.487 33 V HA 0.287 4.407 4.120 0.001 0.000 0.298 33 V C -0.166 176.108 176.094 0.301 0.000 1.028 33 V CA -0.721 61.643 62.300 0.106 0.000 0.860 33 V CB 1.340 33.254 31.823 0.153 0.000 0.991 33 V HN 1.018 nan 8.190 nan 0.000 0.427 34 C N 7.524 127.025 119.300 0.334 0.000 2.256 34 C HA 0.550 5.011 4.460 0.001 0.000 0.333 34 C C 0.194 175.332 174.990 0.248 0.000 1.183 34 C CA -0.640 58.591 59.018 0.355 0.000 1.692 34 C CB -1.506 26.455 27.740 0.367 0.000 2.274 34 C HN 0.794 nan 8.230 nan 0.000 0.509 35 L N 8.017 129.373 121.223 0.221 0.000 2.283 35 L HA 0.338 4.678 4.340 0.001 0.000 0.287 35 L C 0.865 177.893 176.870 0.263 0.000 1.073 35 L CA 0.025 54.987 54.840 0.203 0.000 0.822 35 L CB -0.060 42.085 42.059 0.143 0.000 1.186 35 L HN 0.715 nan 8.230 nan 0.000 0.436 36 H N 4.880 124.061 119.070 0.185 0.000 2.481 36 H HA 0.396 4.952 4.556 0.001 0.000 0.339 36 H C -1.393 174.095 175.328 0.266 0.000 1.131 36 H CA -0.322 55.836 56.048 0.184 0.000 1.301 36 H CB 1.538 31.369 29.762 0.114 0.000 1.476 36 H HN 0.569 nan 8.280 nan 0.000 0.529 37 Y N 1.790 121.581 120.300 -0.848 0.000 2.609 37 Y HA 0.249 4.799 4.550 0.000 0.000 0.336 37 Y C -0.055 175.569 175.900 -0.460 0.000 1.129 37 Y CA -0.922 56.865 58.100 -0.522 0.000 1.040 37 Y CB 0.943 39.299 38.460 -0.174 0.000 1.310 37 Y HN 0.724 nan 8.280 nan 0.000 0.460 38 H N 0.855 119.800 119.070 -0.209 0.000 2.311 38 H HA 0.398 4.954 4.556 0.001 0.000 0.289 38 H C 0.875 176.229 175.328 0.043 0.000 1.022 38 H CA 0.295 56.263 56.048 -0.133 0.000 1.416 38 H CB 0.720 30.500 29.762 0.030 0.000 1.480 38 H HN 0.780 nan 8.280 nan 0.000 0.609 39 R N 0.164 120.656 120.500 -0.014 0.000 2.254 39 R HA 0.188 4.528 4.340 0.001 0.000 0.193 39 R C 0.490 176.834 176.300 0.073 0.000 0.929 39 R CA 0.309 56.363 56.100 -0.076 0.000 1.038 39 R CB 0.763 30.981 30.300 -0.136 0.000 1.009 39 R HN 0.015 nan 8.270 nan 0.000 0.512 40 S N 1.203 116.985 115.700 0.137 0.000 3.983 40 S HA 0.210 4.680 4.470 0.001 0.000 0.194 40 S C 0.923 175.422 174.600 -0.168 0.000 1.464 40 S CA -0.109 58.105 58.200 0.022 0.000 1.021 40 S CB 0.925 64.140 63.200 0.024 0.000 1.424 40 S HN 0.355 nan 8.310 nan 0.000 0.473 41 A N 2.466 125.170 122.820 -0.194 0.000 1.877 41 A HA -0.007 4.313 4.320 0.001 0.000 0.216 41 A C 2.354 179.713 177.584 -0.375 0.000 1.186 41 A CA 1.646 53.363 52.037 -0.534 0.000 0.620 41 A CB -1.043 17.869 19.000 -0.147 0.000 0.822 41 A HN 0.703 nan 8.150 nan 0.000 0.443 42 A N -0.231 122.477 122.820 -0.186 0.000 1.883 42 A HA -0.203 4.118 4.320 0.001 0.000 0.217 42 A C 1.900 179.404 177.584 -0.134 0.000 1.186 42 A CA 2.126 54.085 52.037 -0.130 0.000 0.624 42 A CB -0.616 18.338 19.000 -0.077 0.000 0.822 42 A HN 0.535 nan 8.150 nan 0.000 0.444 43 E N -0.099 120.026 120.200 -0.126 0.000 2.077 43 E HA -0.014 4.337 4.350 0.001 0.000 0.193 43 E C 2.262 178.789 176.600 -0.121 0.000 0.989 43 E CA 1.332 57.674 56.400 -0.096 0.000 0.800 43 E CB -0.433 29.231 29.700 -0.060 0.000 0.746 43 E HN 0.592 nan 8.360 nan 0.000 0.452 44 A N 1.290 123.984 122.820 -0.210 0.000 1.877 44 A HA -0.211 4.110 4.320 0.001 0.000 0.216 44 A C 1.859 179.335 177.584 -0.179 0.000 1.186 44 A CA 1.663 53.567 52.037 -0.222 0.000 0.620 44 A CB -0.531 18.195 19.000 -0.457 0.000 0.822 44 A HN 0.152 nan 8.150 nan 0.000 0.443 45 N N 0.447 119.016 118.700 -0.219 0.000 2.188 45 N HA -0.079 4.661 4.740 0.001 0.000 0.184 45 N C 1.829 177.289 175.510 -0.083 0.000 1.018 45 N CA 1.448 54.418 53.050 -0.133 0.000 0.858 45 N CB -0.549 37.859 38.487 -0.131 0.000 0.989 45 N HN 0.480 nan 8.380 nan 0.000 0.426 46 A N 0.902 123.671 122.820 -0.084 0.000 1.930 46 A HA -0.066 4.254 4.320 0.001 0.000 0.217 46 A C 2.209 179.762 177.584 -0.051 0.000 1.175 46 A CA 0.838 52.841 52.037 -0.058 0.000 0.627 46 A CB -0.542 18.426 19.000 -0.054 0.000 0.815 46 A HN 0.223 nan 8.150 nan 0.000 0.443 47 L N -0.397 120.792 121.223 -0.056 0.000 2.072 47 L HA -0.047 4.294 4.340 0.001 0.000 0.205 47 L C 2.556 179.396 176.870 -0.051 0.000 1.079 47 L CA 2.483 57.293 54.840 -0.051 0.000 0.752 47 L CB -0.830 41.205 42.059 -0.040 0.000 0.906 47 L HN 0.326 nan 8.230 nan 0.000 0.436 48 S N -0.641 115.038 115.700 -0.034 0.000 2.359 48 S HA -0.216 4.254 4.470 0.001 0.000 0.224 48 S C 2.179 176.773 174.600 -0.010 0.000 1.035 48 S CA 1.399 59.595 58.200 -0.007 0.000 1.018 48 S CB -0.523 62.678 63.200 0.002 0.000 0.876 48 S HN 0.667 nan 8.310 nan 0.000 0.448 49 A N 0.467 123.276 122.820 -0.019 0.000 1.883 49 A HA -0.095 4.226 4.320 0.001 0.000 0.217 49 A C 2.412 179.985 177.584 -0.017 0.000 1.186 49 A CA 2.411 54.441 52.037 -0.012 0.000 0.624 49 A CB -1.681 17.308 19.000 -0.018 0.000 0.822 49 A HN 0.588 nan 8.150 nan 0.000 0.444 50 T N 0.568 115.099 114.554 -0.038 0.000 2.652 50 T HA -0.120 4.230 4.350 0.001 0.000 0.267 50 T C 1.828 176.481 174.700 -0.078 0.000 1.039 50 T CA 1.609 63.679 62.100 -0.049 0.000 1.153 50 T CB -0.441 68.391 68.868 -0.060 0.000 0.863 50 T HN 0.378 nan 8.240 nan 0.000 0.428 51 L N 1.032 122.168 121.223 -0.146 0.000 2.046 51 L HA -0.103 4.237 4.340 0.001 0.000 0.208 51 L C 2.622 179.474 176.870 -0.030 0.000 1.077 51 L CA 1.006 55.665 54.840 -0.301 0.000 0.747 51 L CB -0.629 41.151 42.059 -0.466 0.000 0.896 51 L HN 0.232 nan 8.230 nan 0.000 0.432 52 N N 0.311 119.032 118.700 0.036 0.000 2.188 52 N HA -0.119 4.621 4.740 0.001 0.000 0.184 52 N C 1.882 177.441 175.510 0.083 0.000 1.018 52 N CA 1.466 54.576 53.050 0.100 0.000 0.858 52 N CB -0.107 38.434 38.487 0.089 0.000 0.989 52 N HN 0.305 nan 8.380 nan 0.000 0.426 53 A N 1.073 123.921 122.820 0.047 0.000 1.930 53 A HA -0.092 4.228 4.320 0.001 0.000 0.217 53 A C 2.264 179.880 177.584 0.055 0.000 1.175 53 A CA 1.050 53.111 52.037 0.041 0.000 0.627 53 A CB -0.404 18.608 19.000 0.021 0.000 0.815 53 A HN 0.195 nan 8.150 nan 0.000 0.443 54 R N -1.345 119.193 120.500 0.063 0.000 2.115 54 R HA 0.042 4.383 4.340 0.001 0.000 0.230 54 R C 0.440 176.819 176.300 0.132 0.000 1.111 54 R CA 1.042 57.198 56.100 0.094 0.000 0.976 54 R CB 0.033 30.398 30.300 0.108 0.000 0.870 54 R HN 0.381 nan 8.270 nan 0.000 0.445 55 R N -0.038 120.559 120.500 0.161 0.000 2.745 55 R HA 0.251 4.591 4.340 0.001 0.000 0.290 55 R C -2.811 173.580 176.300 0.152 0.000 1.260 55 R CA -1.795 54.390 56.100 0.143 0.000 1.045 55 R CB 1.710 32.094 30.300 0.140 0.000 1.257 55 R HN -0.083 nan 8.270 nan 0.000 0.400 56 P HA -0.025 nan 4.420 nan 0.000 0.265 56 P C -0.545 176.863 177.300 0.180 0.000 1.187 56 P CA 0.444 63.621 63.100 0.127 0.000 0.766 56 P CB 0.453 32.210 31.700 0.095 0.000 0.820 57 N N 1.248 120.084 118.700 0.227 0.000 2.727 57 N HA -0.193 4.547 4.740 0.001 0.000 0.249 57 N C -0.017 175.790 175.510 0.496 0.000 1.048 57 N CA 1.177 54.448 53.050 0.368 0.000 0.714 57 N CB -1.459 37.239 38.487 0.351 0.000 0.959 57 N HN 0.345 nan 8.380 nan 0.000 0.544 58 S N -2.081 113.854 115.700 0.392 0.000 2.650 58 S HA 0.704 5.175 4.470 0.001 0.000 0.240 58 S C 0.220 175.052 174.600 0.387 0.000 1.007 58 S CA 0.211 58.596 58.200 0.308 0.000 0.984 58 S CB 0.819 64.180 63.200 0.269 0.000 0.910 58 S HN 0.852 nan 8.310 nan 0.000 0.509 59 A N 1.293 124.416 122.820 0.505 0.000 2.577 59 A HA 0.742 5.062 4.320 0.001 0.000 0.297 59 A C -1.001 176.754 177.584 0.285 0.000 1.060 59 A CA -0.930 51.354 52.037 0.410 0.000 0.697 59 A CB 0.802 19.924 19.000 0.203 0.000 1.281 59 A HN 0.985 nan 8.150 nan 0.000 0.402 60 I N -1.274 119.428 120.570 0.221 0.000 3.095 60 I HA 0.936 5.106 4.170 0.001 0.000 0.310 60 I C -0.388 175.769 176.117 0.068 0.000 1.196 60 I CA -0.712 60.581 61.300 -0.011 0.000 0.985 60 I CB 2.496 40.285 38.000 -0.351 0.000 1.250 60 I HN 0.742 nan 8.210 nan 0.000 0.446 61 T N 0.815 115.399 114.554 0.051 0.000 2.863 61 T HA 0.827 5.178 4.350 0.001 0.000 0.285 61 T C -0.740 174.066 174.700 0.177 0.000 1.009 61 T CA -0.687 61.505 62.100 0.154 0.000 0.989 61 T CB 1.783 70.738 68.868 0.145 0.000 1.004 61 T HN 0.583 nan 8.240 nan 0.000 0.455 62 V N 2.661 122.703 119.914 0.213 0.000 2.686 62 V HA 0.534 4.654 4.120 0.001 0.000 0.306 62 V C -0.539 175.466 176.094 -0.148 0.000 1.065 62 V CA -0.907 61.448 62.300 0.092 0.000 0.894 62 V CB 1.812 33.703 31.823 0.114 0.000 1.004 62 V HN 0.973 nan 8.190 nan 0.000 0.424 63 Q N 2.527 122.120 119.800 -0.345 0.000 2.245 63 Q HA 0.833 5.173 4.340 0.001 0.000 0.256 63 Q C -0.740 175.110 176.000 -0.249 0.000 0.942 63 Q CA -0.339 55.006 55.803 -0.764 0.000 0.896 63 Q CB 1.979 30.292 28.738 -0.707 0.000 1.272 63 Q HN 1.077 nan 8.270 nan 0.000 0.442 64 A N 3.364 126.095 122.820 -0.148 0.000 2.560 64 A HA 0.245 4.565 4.320 0.001 0.000 0.300 64 A C -1.571 176.093 177.584 0.134 0.000 1.062 64 A CA -0.765 51.330 52.037 0.096 0.000 0.767 64 A CB 1.109 20.219 19.000 0.182 0.000 1.288 64 A HN 0.666 nan 8.150 nan 0.000 0.396 65 D N 2.252 122.654 120.400 0.003 0.000 2.317 65 D HA 0.368 5.008 4.640 0.001 0.000 0.252 65 D C 0.477 176.709 176.300 -0.114 0.000 1.174 65 D CA -0.021 53.793 54.000 -0.311 0.000 0.866 65 D CB 0.708 41.407 40.800 -0.167 0.000 1.127 65 D HN 0.418 nan 8.370 nan 0.000 0.467 66 L N 2.551 123.706 121.223 -0.113 0.000 2.653 66 L HA 0.108 4.448 4.340 0.001 0.000 0.231 66 L C 1.164 178.053 176.870 0.033 0.000 1.153 66 L CA -0.234 54.605 54.840 -0.001 0.000 0.933 66 L CB -0.072 41.987 42.059 0.001 0.000 1.175 66 L HN 0.254 nan 8.230 nan 0.000 0.473 67 S N 0.551 116.253 115.700 0.002 0.000 2.576 67 S HA 0.016 4.487 4.470 0.001 0.000 0.276 67 S C 0.690 175.349 174.600 0.098 0.000 1.339 67 S CA -0.445 57.792 58.200 0.063 0.000 1.039 67 S CB 0.576 63.811 63.200 0.058 0.000 0.902 67 S HN 0.296 nan 8.310 nan 0.000 0.516 68 N N 2.878 121.654 118.700 0.126 0.000 3.193 68 N HA 0.177 4.918 4.740 0.001 0.000 0.312 68 N C -0.626 174.954 175.510 0.116 0.000 1.261 68 N CA -0.137 53.000 53.050 0.144 0.000 1.208 68 N CB -0.814 37.758 38.487 0.142 0.000 1.471 68 N HN 0.500 nan 8.380 nan 0.000 0.548 69 V N -1.785 118.189 119.914 0.100 0.000 3.078 69 V HA 0.897 5.017 4.120 0.001 0.000 0.311 69 V C -0.045 176.090 176.094 0.068 0.000 1.138 69 V CA -1.532 60.816 62.300 0.079 0.000 1.007 69 V CB 1.183 33.049 31.823 0.072 0.000 1.045 69 V HN 0.211 nan 8.190 nan 0.000 0.432 70 A N 2.092 124.946 122.820 0.055 0.000 2.354 70 A HA 0.814 5.135 4.320 0.001 0.000 0.269 70 A C 0.517 178.125 177.584 0.039 0.000 1.109 70 A CA 0.326 52.388 52.037 0.042 0.000 0.800 70 A CB 0.382 19.403 19.000 0.035 0.000 1.045 70 A HN 1.763 nan 8.150 nan 0.000 0.489 71 T N -0.871 113.702 114.554 0.032 0.000 2.942 71 T HA 0.747 5.098 4.350 0.001 0.000 0.289 71 T C 0.141 174.855 174.700 0.023 0.000 1.044 71 T CA -0.134 61.986 62.100 0.032 0.000 1.023 71 T CB 1.411 70.301 68.868 0.036 0.000 1.123 71 T HN 1.527 nan 8.240 nan 0.000 0.512 72 A N 2.517 125.351 122.820 0.024 0.000 2.407 72 A HA 0.612 4.932 4.320 0.001 0.000 0.248 72 A C -1.473 176.118 177.584 0.012 0.000 1.082 72 A CA -1.185 50.862 52.037 0.017 0.000 0.785 72 A CB -0.946 18.064 19.000 0.018 0.000 1.020 72 A HN 0.852 nan 8.150 nan 0.000 0.489 82 P HA 0.417 nan 4.420 nan 0.000 0.271 82 P C -0.430 176.871 177.300 0.002 0.000 1.216 82 P CA -0.231 62.873 63.100 0.007 0.000 0.776 82 P CB 0.862 32.570 31.700 0.013 0.000 0.881 83 V N 2.730 122.644 119.914 0.001 0.000 2.432 83 V HA 0.268 4.388 4.120 0.001 0.000 0.275 83 V C 0.936 177.028 176.094 -0.004 0.000 1.043 83 V CA -0.379 61.915 62.300 -0.011 0.000 0.925 83 V CB 0.814 32.628 31.823 -0.015 0.000 0.985 83 V HN 0.745 nan 8.190 nan 0.000 0.466 84 T N 2.281 116.826 114.554 -0.015 0.000 2.847 84 T HA 0.341 4.691 4.350 0.001 0.000 0.279 84 T C 1.003 175.698 174.700 -0.009 0.000 0.984 84 T CA -0.482 61.618 62.100 -0.000 0.000 0.988 84 T CB 1.145 70.014 68.868 0.001 0.000 1.040 84 T HN 0.367 nan 8.240 nan 0.000 0.528 85 L N 0.621 121.865 121.223 0.036 0.000 2.083 85 L HA 0.077 4.417 4.340 0.001 0.000 0.209 85 L C 2.039 178.915 176.870 0.010 0.000 1.083 85 L CA 1.680 56.571 54.840 0.084 0.000 0.752 85 L CB -1.387 40.810 42.059 0.230 0.000 0.899 85 L HN 0.770 nan 8.230 nan 0.000 0.433 86 F N 0.397 120.068 119.950 -0.464 0.000 2.075 86 F HA -0.202 4.325 4.527 0.001 0.000 0.297 86 F C 2.325 177.943 175.800 -0.304 0.000 1.113 86 F CA 2.168 59.705 58.000 -0.772 0.000 1.218 86 F CB -1.194 37.115 39.000 -1.152 0.000 0.984 86 F HN 0.115 nan 8.300 nan 0.000 0.472 87 T N 0.765 115.049 114.554 -0.451 0.000 2.665 87 T HA -0.259 4.092 4.350 0.001 0.000 0.268 87 T C 2.124 176.667 174.700 -0.261 0.000 1.035 87 T CA 2.039 63.882 62.100 -0.429 0.000 1.151 87 T CB -0.360 68.370 68.868 -0.231 0.000 0.862 87 T HN 0.201 nan 8.240 nan 0.000 0.438 88 R N -0.211 120.208 120.500 -0.136 0.000 2.105 88 R HA -0.054 4.286 4.340 0.001 0.000 0.239 88 R C 2.726 179.004 176.300 -0.037 0.000 1.135 88 R CA 1.374 57.440 56.100 -0.057 0.000 0.967 88 R CB -0.590 29.706 30.300 -0.006 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.442 89 C N -0.782 118.502 119.300 -0.027 0.000 2.466 89 C HA 0.050 4.511 4.460 0.001 0.000 0.278 89 C C 2.798 177.782 174.990 -0.011 0.000 1.288 89 C CA 0.580 59.623 59.018 0.041 0.000 1.722 89 C CB -0.763 27.098 27.740 0.201 0.000 2.017 89 C HN 0.611 nan 8.230 nan 0.000 0.488 90 A N 0.629 123.345 122.820 -0.173 0.000 1.933 90 A HA -0.198 4.123 4.320 0.001 0.000 0.218 90 A C 1.991 179.516 177.584 -0.100 0.000 1.175 90 A CA 1.599 53.516 52.037 -0.200 0.000 0.628 90 A CB -0.524 18.181 19.000 -0.492 0.000 0.814 90 A HN 0.720 nan 8.150 nan 0.000 0.444 91 E N -0.525 119.617 120.200 -0.097 0.000 2.152 91 E HA -0.101 4.250 4.350 0.001 0.000 0.192 91 E C 1.811 178.425 176.600 0.023 0.000 0.983 91 E CA 0.447 56.824 56.400 -0.039 0.000 0.818 91 E CB -0.142 29.531 29.700 -0.045 0.000 0.758 91 E HN 0.396 nan 8.360 nan 0.000 0.467 92 L N 0.738 121.984 121.223 0.039 0.000 1.994 92 L HA -0.155 4.185 4.340 0.001 0.000 0.208 92 L C 2.366 179.315 176.870 0.132 0.000 1.071 92 L CA 1.447 56.340 54.840 0.087 0.000 0.745 92 L CB -0.806 41.297 42.059 0.073 0.000 0.892 92 L HN 0.068 nan 8.230 nan 0.000 0.431 93 V N -0.123 119.874 119.914 0.139 0.000 2.358 93 V HA -0.216 3.905 4.120 0.001 0.000 0.246 93 V C 2.813 179.058 176.094 0.252 0.000 1.047 93 V CA 1.343 63.773 62.300 0.217 0.000 1.035 93 V CB -0.958 30.989 31.823 0.206 0.000 0.658 93 V HN 0.493 nan 8.190 nan 0.000 0.452 94 A N 0.289 123.194 122.820 0.140 0.000 1.908 94 A HA -0.182 4.139 4.320 0.001 0.000 0.218 94 A C 2.465 180.152 177.584 0.171 0.000 1.181 94 A CA 2.163 54.277 52.037 0.128 0.000 0.627 94 A CB -0.891 18.125 19.000 0.026 0.000 0.818 94 A HN 0.595 nan 8.150 nan 0.000 0.445 95 A N -1.024 121.873 122.820 0.127 0.000 1.997 95 A HA -0.247 4.074 4.320 0.001 0.000 0.221 95 A C 2.304 179.968 177.584 0.133 0.000 1.172 95 A CA 1.910 54.007 52.037 0.099 0.000 0.645 95 A CB -1.329 17.715 19.000 0.074 0.000 0.813 95 A HN 0.629 nan 8.150 nan 0.000 0.454 96 C N -2.596 116.836 119.300 0.220 0.000 2.453 96 C HA -0.052 4.408 4.460 0.001 0.000 0.277 96 C C 2.483 177.599 174.990 0.210 0.000 1.262 96 C CA 0.938 60.119 59.018 0.271 0.000 1.718 96 C CB -1.572 26.331 27.740 0.272 0.000 2.031 96 C HN 0.720 nan 8.230 nan 0.000 0.480 97 Y N 1.006 121.392 120.300 0.143 0.000 2.242 97 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 97 Y C 2.815 178.756 175.900 0.068 0.000 1.137 97 Y CA 1.873 60.036 58.100 0.104 0.000 1.181 97 Y CB -1.071 37.421 38.460 0.052 0.000 0.989 97 Y HN 0.260 nan 8.280 nan 0.000 0.527 98 T N -1.675 112.991 114.554 0.187 0.000 2.788 98 T HA -0.234 4.116 4.350 0.001 0.000 0.268 98 T C 1.504 176.210 174.700 0.010 0.000 1.044 98 T CA 2.037 64.186 62.100 0.082 0.000 1.139 98 T CB -0.331 68.573 68.868 0.060 0.000 0.867 98 T HN 0.461 nan 8.240 nan 0.000 0.454 99 H N -1.510 117.485 119.070 -0.125 0.000 2.451 99 H HA 0.106 4.663 4.556 0.001 0.000 0.294 99 H C 1.218 176.338 175.328 -0.347 0.000 1.028 99 H CA 0.954 56.789 56.048 -0.355 0.000 1.349 99 H CB 0.275 29.621 29.762 -0.693 0.000 1.444 99 H HN 0.301 nan 8.280 nan 0.000 0.538 100 W N -0.549 120.790 121.300 0.065 0.000 2.714 100 W HA 0.387 5.047 4.660 0.000 0.000 0.353 100 W C 0.921 177.405 176.519 -0.058 0.000 0.999 100 W CA 0.680 58.023 57.345 -0.003 0.000 1.629 100 W CB 0.247 29.734 29.460 0.045 0.000 1.106 100 W HN 0.438 nan 8.180 nan 0.000 0.545 101 G N 2.643 111.518 108.800 0.126 0.000 2.160 101 G HA2 -0.304 3.656 3.960 0.001 0.000 0.251 101 G HA3 -0.304 3.656 3.960 0.001 0.000 0.251 101 G C 0.223 175.061 174.900 -0.102 0.000 1.008 101 G CA 0.784 45.922 45.100 0.064 0.000 0.724 101 G HN 0.379 nan 8.290 nan 0.000 0.514 102 R N -2.794 117.475 120.500 -0.384 0.000 2.741 102 R HA 0.662 5.002 4.340 0.001 0.000 0.276 102 R C -1.462 174.403 176.300 -0.725 0.000 1.028 102 R CA -0.509 55.167 56.100 -0.707 0.000 0.865 102 R CB 0.746 30.913 30.300 -0.220 0.000 1.268 102 R HN 0.781 nan 8.270 nan 0.000 0.475 103 C N 1.756 120.730 119.300 -0.544 0.000 3.102 103 C HA 0.350 4.810 4.460 0.001 0.000 0.363 103 C C -0.405 174.665 174.990 0.134 0.000 1.048 103 C CA -0.362 58.594 59.018 -0.104 0.000 1.330 103 C CB 0.237 27.986 27.740 0.015 0.000 1.771 103 C HN 1.024 nan 8.230 nan 0.000 0.526 104 D N 1.840 122.383 120.400 0.238 0.000 2.277 104 D HA 0.173 4.814 4.640 0.001 0.000 0.209 104 D C 0.245 176.892 176.300 0.578 0.000 0.970 104 D CA 0.853 55.052 54.000 0.332 0.000 0.874 104 D CB 0.466 41.324 40.800 0.098 0.000 0.982 104 D HN 0.372 nan 8.370 nan 0.000 0.504 105 V N 1.210 121.392 119.914 0.446 0.000 2.656 105 V HA 0.432 4.552 4.120 0.001 0.000 0.307 105 V C -1.359 174.839 176.094 0.174 0.000 1.051 105 V CA -1.003 61.438 62.300 0.234 0.000 0.893 105 V CB 2.443 34.259 31.823 -0.012 0.000 0.999 105 V HN -0.017 nan 8.190 nan 0.000 0.426 106 L N 6.329 127.507 121.223 -0.074 0.000 2.356 106 L HA 0.781 5.121 4.340 0.001 0.000 0.277 106 L C -0.932 175.867 176.870 -0.118 0.000 0.996 106 L CA -0.104 54.678 54.840 -0.095 0.000 0.822 106 L CB 1.958 43.850 42.059 -0.278 0.000 1.256 106 L HN 0.400 nan 8.230 nan 0.000 0.413 107 V N 5.136 125.020 119.914 -0.051 0.000 2.326 107 V HA 0.427 4.548 4.120 0.001 0.000 0.281 107 V C -0.158 175.921 176.094 -0.024 0.000 1.015 107 V CA -0.662 61.610 62.300 -0.046 0.000 0.823 107 V CB 1.079 32.883 31.823 -0.033 0.000 1.009 107 V HN 0.729 nan 8.190 nan 0.000 0.436 108 N N 3.956 122.634 118.700 -0.037 0.000 2.605 108 N HA 0.076 4.817 4.740 0.001 0.000 0.258 108 N C 0.785 176.294 175.510 -0.001 0.000 1.156 108 N CA 0.173 53.209 53.050 -0.022 0.000 1.008 108 N CB 0.625 39.093 38.487 -0.033 0.000 1.354 108 N HN 0.764 nan 8.380 nan 0.000 0.509 109 N N 1.020 119.733 118.700 0.022 0.000 2.463 109 N HA 0.062 4.803 4.740 0.001 0.000 0.183 109 N C 0.243 175.795 175.510 0.070 0.000 1.064 109 N CA -0.198 52.878 53.050 0.043 0.000 0.879 109 N CB 0.314 38.832 38.487 0.051 0.000 1.148 109 N HN 0.365 nan 8.380 nan 0.000 0.451 110 A N 0.306 123.178 122.820 0.088 0.000 2.565 110 A HA 0.403 4.723 4.320 0.001 0.000 0.237 110 A C 0.046 177.696 177.584 0.111 0.000 1.053 110 A CA 0.486 52.600 52.037 0.129 0.000 0.755 110 A CB -0.111 18.977 19.000 0.148 0.000 0.980 110 A HN 0.317 nan 8.150 nan 0.000 0.506 111 S N 1.483 117.266 115.700 0.140 0.000 2.586 111 S HA 0.495 4.965 4.470 0.001 0.000 0.296 111 S C -0.561 174.153 174.600 0.191 0.000 1.120 111 S CA -0.218 58.073 58.200 0.151 0.000 0.927 111 S CB 0.560 63.851 63.200 0.152 0.000 1.114 111 S HN 1.189 nan 8.310 nan 0.000 0.453 112 S N 3.517 119.329 115.700 0.186 0.000 2.584 112 S HA 0.757 5.227 4.470 0.001 0.000 0.273 112 S C -0.838 173.872 174.600 0.183 0.000 1.311 112 S CA -0.496 57.818 58.200 0.190 0.000 1.034 112 S CB 0.729 64.014 63.200 0.140 0.000 0.939 112 S HN 0.821 nan 8.310 nan 0.000 0.513 113 F N 3.457 123.371 119.950 -0.060 0.000 3.051 113 F HA 0.524 5.051 4.527 0.001 0.000 0.363 113 F C -1.704 174.114 175.800 0.030 0.000 1.257 113 F CA -0.663 57.240 58.000 -0.162 0.000 1.126 113 F CB 0.609 39.489 39.000 -0.200 0.000 1.476 113 F HN 0.709 nan 8.300 nan 0.000 0.576 114 Y N 3.133 123.245 120.300 -0.313 0.000 2.677 114 Y HA 0.778 5.328 4.550 0.001 0.000 0.334 114 Y C -3.250 172.203 175.900 -0.745 0.000 1.196 114 Y CA -3.388 54.453 58.100 -0.432 0.000 1.059 114 Y CB 0.367 38.708 38.460 -0.199 0.000 1.315 114 Y HN 0.216 nan 8.280 nan 0.000 0.455 115 P HA 0.202 nan 4.420 nan 0.000 0.268 115 P C -0.359 176.744 177.300 -0.328 0.000 1.205 115 P CA 0.026 62.583 63.100 -0.905 0.000 0.771 115 P CB 0.638 31.973 31.700 -0.609 0.000 0.858 116 T N -0.013 114.371 114.554 -0.284 0.000 3.305 116 T HA 0.424 4.774 4.350 0.001 0.000 0.348 116 T C -2.747 171.900 174.700 -0.088 0.000 1.394 116 T CA -2.282 59.754 62.100 -0.106 0.000 1.549 116 T CB -0.172 68.664 68.868 -0.053 0.000 0.962 116 T HN 0.072 nan 8.240 nan 0.000 0.609 117 P HA 0.271 nan 4.420 nan 0.000 0.269 117 P C 0.711 177.998 177.300 -0.022 0.000 1.209 117 P CA -0.577 62.492 63.100 -0.052 0.000 0.776 117 P CB 0.925 32.595 31.700 -0.050 0.000 0.876 118 L N 0.723 121.941 121.223 -0.007 0.000 2.307 118 L HA 0.121 4.462 4.340 0.001 0.000 0.211 118 L C 0.751 177.622 176.870 0.002 0.000 1.099 118 L CA 0.620 55.461 54.840 0.002 0.000 0.816 118 L CB -0.149 41.915 42.059 0.009 0.000 0.952 118 L HN 0.285 nan 8.230 nan 0.000 0.455 119 L N -0.635 120.588 121.223 -0.000 0.000 2.334 119 L HA 0.415 4.755 4.340 0.001 0.000 0.273 119 L C 0.158 177.027 176.870 -0.003 0.000 1.013 119 L CA -0.567 54.273 54.840 0.001 0.000 0.816 119 L CB 1.958 44.019 42.059 0.004 0.000 1.278 119 L HN -0.020 nan 8.230 nan 0.000 0.431 133 R N 1.138 121.643 120.500 0.009 0.000 2.091 133 R HA -0.119 4.221 4.340 0.001 0.000 0.238 133 R C 1.393 177.705 176.300 0.019 0.000 1.136 133 R CA 1.500 57.608 56.100 0.014 0.000 0.959 133 R CB 0.110 30.417 30.300 0.013 0.000 0.856 133 R HN 0.257 nan 8.270 nan 0.000 0.437 134 E N -0.025 120.184 120.200 0.015 0.000 2.028 134 E HA -0.137 4.213 4.350 0.001 0.000 0.190 134 E C 1.958 178.572 176.600 0.022 0.000 0.984 134 E CA 1.127 57.539 56.400 0.019 0.000 0.800 134 E CB -0.300 29.408 29.700 0.013 0.000 0.758 134 E HN 0.380 nan 8.360 nan 0.000 0.448 135 A N 1.122 123.948 122.820 0.010 0.000 1.986 135 A HA -0.197 4.124 4.320 0.001 0.000 0.220 135 A C 2.189 179.793 177.584 0.032 0.000 1.171 135 A CA 1.834 53.873 52.037 0.004 0.000 0.640 135 A CB -0.450 18.540 19.000 -0.018 0.000 0.811 135 A HN 0.206 nan 8.150 nan 0.000 0.451 136 M N -1.527 118.095 119.600 0.037 0.000 2.216 136 M HA -0.016 4.464 4.480 0.001 0.000 0.264 136 M C 2.012 178.355 176.300 0.071 0.000 1.080 136 M CA 1.356 56.688 55.300 0.054 0.000 1.153 136 M CB 0.002 32.626 32.600 0.040 0.000 1.356 136 M HN 0.485 nan 8.290 nan 0.000 0.432 137 E N -0.895 119.340 120.200 0.059 0.000 2.110 137 E HA -0.160 4.191 4.350 0.001 0.000 0.193 137 E C 1.631 178.282 176.600 0.084 0.000 0.988 137 E CA 1.729 58.169 56.400 0.065 0.000 0.804 137 E CB 0.073 29.803 29.700 0.049 0.000 0.745 137 E HN 0.515 nan 8.360 nan 0.000 0.458 138 T N 0.451 115.054 114.554 0.081 0.000 2.857 138 T HA -0.072 4.279 4.350 0.001 0.000 0.266 138 T C 1.917 176.706 174.700 0.148 0.000 1.048 138 T CA 0.980 63.138 62.100 0.097 0.000 1.139 138 T CB -0.098 68.812 68.868 0.070 0.000 0.874 138 T HN 0.204 nan 8.240 nan 0.000 0.455 139 A N 1.558 124.479 122.820 0.167 0.000 1.898 139 A HA -0.104 4.216 4.320 0.001 0.000 0.216 139 A C 2.548 180.249 177.584 0.194 0.000 1.181 139 A CA 1.972 54.169 52.037 0.268 0.000 0.620 139 A CB -1.280 17.890 19.000 0.283 0.000 0.819 139 A HN 0.451 nan 8.150 nan 0.000 0.442 140 T N 0.468 115.122 114.554 0.167 0.000 2.652 140 T HA -0.076 4.275 4.350 0.001 0.000 0.267 140 T C 2.244 177.086 174.700 0.236 0.000 1.039 140 T CA 1.857 64.083 62.100 0.210 0.000 1.153 140 T CB -0.540 68.438 68.868 0.183 0.000 0.863 140 T HN 0.599 nan 8.240 nan 0.000 0.428 141 A N 1.290 124.215 122.820 0.175 0.000 1.933 141 A HA -0.141 4.180 4.320 0.001 0.000 0.218 141 A C 2.111 179.793 177.584 0.164 0.000 1.175 141 A CA 2.084 54.217 52.037 0.159 0.000 0.628 141 A CB -0.749 18.324 19.000 0.121 0.000 0.814 141 A HN 0.522 nan 8.150 nan 0.000 0.444 142 D N -0.261 120.239 120.400 0.167 0.000 2.085 142 D HA -0.072 4.569 4.640 0.001 0.000 0.199 142 D C 1.886 178.261 176.300 0.125 0.000 0.981 142 D CA 1.213 55.313 54.000 0.167 0.000 0.834 142 D CB -0.224 40.726 40.800 0.250 0.000 0.992 142 D HN 0.362 nan 8.370 nan 0.000 0.457 143 L N -0.714 120.551 121.223 0.070 0.000 2.046 143 L HA -0.110 4.230 4.340 0.001 0.000 0.208 143 L C 2.235 179.061 176.870 -0.073 0.000 1.077 143 L CA 0.715 55.513 54.840 -0.070 0.000 0.747 143 L CB -0.375 41.559 42.059 -0.209 0.000 0.896 143 L HN 0.078 nan 8.230 nan 0.000 0.432 144 F N 0.057 120.016 119.950 0.014 0.000 2.293 144 F HA 0.012 4.539 4.527 0.001 0.000 0.297 144 F C 2.316 178.115 175.800 -0.002 0.000 1.089 144 F CA 0.932 58.927 58.000 -0.008 0.000 1.377 144 F CB -0.842 38.149 39.000 -0.015 0.000 1.051 144 F HN -0.042 nan 8.300 nan 0.000 0.511 145 G N -0.499 108.424 108.800 0.206 0.000 2.434 145 G HA2 -0.248 3.712 3.960 0.001 0.000 0.214 145 G HA3 -0.248 3.712 3.960 0.001 0.000 0.214 145 G C 1.834 176.798 174.900 0.107 0.000 1.202 145 G CA 1.135 46.324 45.100 0.147 0.000 0.788 145 G HN 0.408 nan 8.290 nan 0.000 0.539 146 S N 0.811 116.565 115.700 0.090 0.000 2.383 146 S HA -0.088 4.383 4.470 0.001 0.000 0.227 146 S C 2.016 176.650 174.600 0.056 0.000 1.026 146 S CA 1.368 59.611 58.200 0.071 0.000 0.981 146 S CB -0.343 62.910 63.200 0.089 0.000 0.818 146 S HN 0.343 nan 8.310 nan 0.000 0.472 147 N N 1.428 120.153 118.700 0.043 0.000 2.376 147 N HA 0.272 5.012 4.740 0.001 0.000 0.177 147 N C 1.447 176.959 175.510 0.005 0.000 1.024 147 N CA 1.173 54.224 53.050 0.002 0.000 0.893 147 N CB 0.096 38.537 38.487 -0.077 0.000 0.980 147 N HN 0.633 nan 8.380 nan 0.000 0.439 148 A N 0.155 123.008 122.820 0.055 0.000 1.878 148 A HA 0.304 4.624 4.320 0.001 0.000 0.201 148 A C 1.906 179.501 177.584 0.017 0.000 1.831 148 A CA -0.206 51.865 52.037 0.057 0.000 1.050 148 A CB -0.225 18.868 19.000 0.154 0.000 1.063 148 A HN -0.008 nan 8.150 nan 0.000 0.588 149 I N 0.899 121.477 120.570 0.014 0.000 2.202 149 I HA -0.211 3.960 4.170 0.001 0.000 0.242 149 I C 2.919 178.985 176.117 -0.085 0.000 1.091 149 I CA 1.268 62.499 61.300 -0.116 0.000 1.368 149 I CB -0.346 37.599 38.000 -0.090 0.000 1.058 149 I HN 0.365 nan 8.210 nan 0.000 0.410 150 A N 1.380 124.245 122.820 0.074 0.000 1.883 150 A HA -0.116 4.204 4.320 0.001 0.000 0.217 150 A C 0.103 177.743 177.584 0.093 0.000 1.186 150 A CA 1.731 53.858 52.037 0.151 0.000 0.624 150 A CB -1.955 17.107 19.000 0.102 0.000 0.822 150 A HN 0.252 nan 8.150 nan 0.000 0.444 151 P HA -0.221 nan 4.420 nan 0.000 0.216 151 P C 1.499 178.803 177.300 0.007 0.000 1.153 151 P CA 1.553 64.660 63.100 0.013 0.000 0.858 151 P CB -0.229 31.473 31.700 0.004 0.000 0.789 152 Y N -0.506 119.707 120.300 -0.144 0.000 2.097 152 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 152 Y C 2.076 177.907 175.900 -0.114 0.000 1.152 152 Y CA 1.625 59.600 58.100 -0.210 0.000 1.136 152 Y CB -1.197 37.028 38.460 -0.392 0.000 0.975 152 Y HN -0.194 nan 8.280 nan 0.000 0.498 153 F N 0.005 119.891 119.950 -0.105 0.000 2.134 153 F HA -0.203 4.324 4.527 0.001 0.000 0.299 153 F C 2.340 178.132 175.800 -0.014 0.000 1.097 153 F CA 1.249 59.194 58.000 -0.092 0.000 1.264 153 F CB -1.244 37.888 39.000 0.221 0.000 1.001 153 F HN 0.096 nan 8.300 nan 0.000 0.479 154 L N -0.522 120.812 121.223 0.184 0.000 2.017 154 L HA -0.246 4.094 4.340 0.001 0.000 0.208 154 L C 2.469 179.387 176.870 0.082 0.000 1.073 154 L CA 1.231 56.148 54.840 0.128 0.000 0.745 154 L CB -0.630 41.474 42.059 0.075 0.000 0.894 154 L HN 0.095 nan 8.230 nan 0.000 0.432 155 I N -0.340 120.210 120.570 -0.032 0.000 2.179 155 I HA -0.337 3.833 4.170 0.001 0.000 0.242 155 I C 2.690 178.763 176.117 -0.073 0.000 1.088 155 I CA 1.371 62.626 61.300 -0.074 0.000 1.357 155 I CB -0.342 37.577 38.000 -0.135 0.000 1.051 155 I HN 0.280 nan 8.210 nan 0.000 0.409 156 K N 1.196 121.455 120.400 -0.235 0.000 2.009 156 K HA -0.236 4.084 4.320 0.001 0.000 0.210 156 K C 2.220 178.674 176.600 -0.245 0.000 1.049 156 K CA 1.835 57.905 56.287 -0.361 0.000 0.929 156 K CB -0.166 32.050 32.500 -0.473 0.000 0.714 156 K HN 0.298 nan 8.250 nan 0.000 0.440 157 A N 0.601 123.444 122.820 0.038 0.000 1.908 157 A HA -0.190 4.131 4.320 0.001 0.000 0.218 157 A C 2.025 179.681 177.584 0.120 0.000 1.181 157 A CA 1.517 53.632 52.037 0.130 0.000 0.627 157 A CB -0.849 18.247 19.000 0.160 0.000 0.818 157 A HN 0.526 nan 8.150 nan 0.000 0.445 158 F N 0.925 120.878 119.950 0.005 0.000 2.134 158 F HA -0.091 4.436 4.527 0.001 0.000 0.299 158 F C 2.491 178.277 175.800 -0.023 0.000 1.097 158 F CA 1.350 59.372 58.000 0.037 0.000 1.264 158 F CB -0.364 38.659 39.000 0.038 0.000 1.001 158 F HN 0.242 nan 8.300 nan 0.000 0.479 159 A N -0.790 122.152 122.820 0.202 0.000 1.929 159 A HA -0.173 4.147 4.320 0.001 0.000 0.216 159 A C 2.024 179.623 177.584 0.025 0.000 1.176 159 A CA 1.617 53.696 52.037 0.071 0.000 0.628 159 A CB -1.121 17.885 19.000 0.010 0.000 0.816 159 A HN 0.529 nan 8.150 nan 0.000 0.444 160 H N 0.198 119.255 119.070 -0.022 0.000 2.319 160 H HA -0.048 4.509 4.556 0.001 0.000 0.299 160 H C 2.233 177.484 175.328 -0.128 0.000 1.092 160 H CA 1.654 57.671 56.048 -0.052 0.000 1.302 160 H CB -0.132 29.622 29.762 -0.014 0.000 1.373 160 H HN 0.343 nan 8.280 nan 0.000 0.497 161 R N 0.145 120.596 120.500 -0.081 0.000 2.115 161 R HA -0.038 4.303 4.340 0.001 0.000 0.230 161 R C 2.426 178.602 176.300 -0.206 0.000 1.111 161 R CA 0.633 56.556 56.100 -0.295 0.000 0.976 161 R CB -0.823 29.054 30.300 -0.704 0.000 0.870 161 R HN 0.214 nan 8.270 nan 0.000 0.445 162 V N 1.360 121.145 119.914 -0.216 0.000 2.307 162 V HA -0.173 3.948 4.120 0.001 0.000 0.245 162 V C 2.587 178.615 176.094 -0.109 0.000 1.045 162 V CA 1.794 63.948 62.300 -0.243 0.000 1.024 162 V CB -0.849 30.638 31.823 -0.561 0.000 0.651 162 V HN 0.292 nan 8.190 nan 0.000 0.449 163 A N 0.635 123.413 122.820 -0.070 0.000 1.908 163 A HA -0.126 4.195 4.320 0.001 0.000 0.218 163 A C 2.319 179.893 177.584 -0.017 0.000 1.181 163 A CA 1.962 53.988 52.037 -0.019 0.000 0.627 163 A CB -1.140 17.875 19.000 0.023 0.000 0.818 163 A HN 0.561 nan 8.150 nan 0.000 0.445 164 G N -1.412 107.365 108.800 -0.038 0.000 2.598 164 G HA2 0.184 4.144 3.960 0.001 0.000 0.215 164 G HA3 0.184 4.144 3.960 0.001 0.000 0.215 164 G C 0.590 175.480 174.900 -0.016 0.000 1.131 164 G CA 0.944 46.018 45.100 -0.044 0.000 0.785 164 G HN 0.403 nan 8.290 nan 0.000 0.539 165 T N 2.738 117.297 114.554 0.010 0.000 2.780 165 T HA 0.404 4.754 4.350 0.001 0.000 0.294 165 T C -2.483 172.273 174.700 0.092 0.000 0.949 165 T CA -0.979 61.163 62.100 0.071 0.000 1.074 165 T CB 1.868 70.814 68.868 0.131 0.000 0.910 165 T HN -0.101 nan 8.240 nan 0.000 0.501 166 P HA 0.133 nan 4.420 nan 0.000 0.264 166 P C 0.625 177.994 177.300 0.115 0.000 1.193 166 P CA -0.119 63.054 63.100 0.120 0.000 0.763 166 P CB 0.390 32.200 31.700 0.183 0.000 0.810 167 A N 5.462 128.326 122.820 0.073 0.000 1.985 167 A HA -0.307 4.013 4.320 0.001 0.000 0.223 167 A C 1.921 179.528 177.584 0.037 0.000 1.189 167 A CA 2.442 54.516 52.037 0.062 0.000 0.658 167 A CB -1.152 17.873 19.000 0.041 0.000 0.820 167 A HN 0.700 nan 8.150 nan 0.000 0.464 168 K N -2.038 118.353 120.400 -0.015 0.000 2.283 168 K HA -0.154 4.167 4.320 0.001 0.000 0.202 168 K C 1.163 177.618 176.600 -0.242 0.000 1.048 168 K CA 1.670 57.875 56.287 -0.137 0.000 0.948 168 K CB -0.293 32.081 32.500 -0.210 0.000 0.742 168 K HN 0.644 nan 8.250 nan 0.000 0.458 169 H N 0.348 119.449 119.070 0.051 0.000 2.652 169 H HA 0.249 4.805 4.556 0.001 0.000 0.274 169 H C -0.057 175.320 175.328 0.081 0.000 1.021 169 H CA -0.324 55.757 56.048 0.055 0.000 1.187 169 H CB 0.447 30.244 29.762 0.058 0.000 1.505 169 H HN 0.105 nan 8.280 nan 0.000 0.530 170 R N 0.626 121.236 120.500 0.183 0.000 2.641 170 R HA 0.252 4.592 4.340 0.001 0.000 0.269 170 R C 0.858 177.227 176.300 0.115 0.000 1.074 170 R CA -0.135 56.108 56.100 0.239 0.000 1.133 170 R CB 0.700 31.173 30.300 0.288 0.000 1.029 170 R HN 0.140 nan 8.270 nan 0.000 0.488 171 G N -0.417 108.374 108.800 -0.015 0.000 2.636 171 G HA2 0.054 4.014 3.960 0.001 0.000 0.246 171 G HA3 0.054 4.014 3.960 0.001 0.000 0.246 171 G C 0.758 175.481 174.900 -0.295 0.000 1.216 171 G CA -0.361 44.530 45.100 -0.349 0.000 0.854 171 G HN 0.695 nan 8.290 nan 0.000 0.572 172 T N -2.504 111.914 114.554 -0.227 0.000 3.069 172 T HA 0.163 4.513 4.350 0.001 0.000 0.252 172 T C 0.698 175.337 174.700 -0.102 0.000 1.053 172 T CA -0.090 61.944 62.100 -0.110 0.000 0.964 172 T CB 0.124 68.951 68.868 -0.070 0.000 1.005 172 T HN 0.384 nan 8.240 nan 0.000 0.532 173 N N 0.589 119.168 118.700 -0.201 0.000 2.700 173 N HA 0.217 4.958 4.740 0.001 0.000 0.242 173 N C -1.887 173.595 175.510 -0.046 0.000 1.541 173 N CA -0.619 52.382 53.050 -0.082 0.000 0.764 173 N CB -0.000 38.457 38.487 -0.051 0.000 1.319 173 N HN 0.236 nan 8.380 nan 0.000 0.518 174 Y N 0.437 120.817 120.300 0.134 0.000 2.377 174 Y HA 0.411 4.961 4.550 0.001 0.000 0.330 174 Y C 0.930 176.916 175.900 0.143 0.000 1.108 174 Y CA 0.052 58.288 58.100 0.227 0.000 1.308 174 Y CB 1.222 39.862 38.460 0.301 0.000 1.216 174 Y HN 0.186 nan 8.280 nan 0.000 0.518 175 S N 4.586 120.440 115.700 0.256 0.000 2.614 175 S HA 0.653 5.124 4.470 0.001 0.000 0.275 175 S C -1.226 173.319 174.600 -0.092 0.000 1.161 175 S CA -0.623 57.610 58.200 0.056 0.000 0.969 175 S CB 0.295 63.510 63.200 0.025 0.000 1.059 175 S HN 0.549 nan 8.310 nan 0.000 0.482 176 I N 5.220 125.687 120.570 -0.171 0.000 2.378 176 I HA 0.503 4.673 4.170 0.001 0.000 0.291 176 I C -0.696 175.335 176.117 -0.144 0.000 0.992 176 I CA -0.803 60.345 61.300 -0.254 0.000 1.154 176 I CB 1.570 39.353 38.000 -0.361 0.000 1.315 176 I HN 0.478 nan 8.210 nan 0.000 0.448 177 I N 5.682 126.179 120.570 -0.122 0.000 2.389 177 I HA 0.310 4.480 4.170 0.001 0.000 0.288 177 I C -0.478 175.600 176.117 -0.066 0.000 0.999 177 I CA -0.615 60.639 61.300 -0.077 0.000 1.129 177 I CB 1.430 39.394 38.000 -0.059 0.000 1.288 177 I HN 0.502 nan 8.210 nan 0.000 0.444 178 N N 7.111 125.779 118.700 -0.053 0.000 2.437 178 N HA 0.316 5.056 4.740 0.001 0.000 0.259 178 N C -0.278 175.215 175.510 -0.028 0.000 0.983 178 N CA -0.612 52.413 53.050 -0.042 0.000 0.937 178 N CB 1.553 40.014 38.487 -0.044 0.000 1.122 178 N HN 0.345 nan 8.380 nan 0.000 0.499 179 M N 2.986 122.575 119.600 -0.018 0.000 2.341 179 M HA 0.096 4.576 4.480 0.001 0.000 0.336 179 M C 0.699 176.991 176.300 -0.014 0.000 1.489 179 M CA -0.255 55.040 55.300 -0.008 0.000 1.278 179 M CB -0.632 31.971 32.600 0.005 0.000 1.657 179 M HN 0.282 nan 8.290 nan 0.000 0.455 180 V N 0.178 120.080 119.914 -0.020 0.000 4.251 180 V HA 0.705 4.825 4.120 0.001 0.000 0.277 180 V C -0.222 175.859 176.094 -0.021 0.000 1.292 180 V CA -0.648 61.631 62.300 -0.035 0.000 0.841 180 V CB 1.385 33.183 31.823 -0.042 0.000 1.273 180 V HN 0.651 nan 8.190 nan 0.000 0.441 181 D N -1.380 119.004 120.400 -0.028 0.000 2.855 181 D HA 0.623 5.263 4.640 0.001 0.000 0.241 181 D C 0.431 176.724 176.300 -0.012 0.000 1.277 181 D CA 0.075 54.074 54.000 -0.001 0.000 0.918 181 D CB 1.942 42.766 40.800 0.041 0.000 1.462 181 D HN 0.831 nan 8.370 nan 0.000 0.559 182 A N 3.847 126.663 122.820 -0.007 0.000 2.121 182 A HA -0.074 4.247 4.320 0.001 0.000 0.218 182 A C 1.507 179.066 177.584 -0.041 0.000 1.154 182 A CA 0.969 52.996 52.037 -0.017 0.000 0.679 182 A CB -0.146 18.853 19.000 -0.002 0.000 0.795 182 A HN 0.575 nan 8.150 nan 0.000 0.458 183 M N -0.137 119.440 119.600 -0.039 0.000 2.333 183 M HA 0.037 4.517 4.480 0.001 0.000 0.257 183 M C 1.719 177.989 176.300 -0.050 0.000 1.078 183 M CA 1.235 56.484 55.300 -0.084 0.000 1.005 183 M CB -1.139 31.390 32.600 -0.118 0.000 1.444 183 M HN 0.555 nan 8.290 nan 0.000 0.496 184 T N -2.001 112.543 114.554 -0.018 0.000 2.929 184 T HA -0.090 4.261 4.350 0.001 0.000 0.271 184 T C 1.413 176.098 174.700 -0.025 0.000 1.085 184 T CA 1.387 63.483 62.100 -0.006 0.000 1.125 184 T CB -0.619 68.227 68.868 -0.037 0.000 0.874 184 T HN 0.479 nan 8.240 nan 0.000 0.494 185 N N 1.133 119.808 118.700 -0.042 0.000 2.459 185 N HA 0.002 4.742 4.740 0.001 0.000 0.181 185 N C 0.384 175.865 175.510 -0.049 0.000 1.046 185 N CA 0.411 53.435 53.050 -0.043 0.000 0.904 185 N CB 0.030 38.489 38.487 -0.046 0.000 0.964 185 N HN 0.562 nan 8.380 nan 0.000 0.444 186 Q N 0.738 120.499 119.800 -0.065 0.000 2.849 186 Q HA 0.284 4.624 4.340 0.001 0.000 0.289 186 Q C -2.572 173.396 176.000 -0.054 0.000 1.012 186 Q CA -1.755 54.003 55.803 -0.076 0.000 0.899 186 Q CB 1.362 30.019 28.738 -0.135 0.000 1.235 186 Q HN 0.063 nan 8.270 nan 0.000 0.457 187 P HA -0.143 nan 4.420 nan 0.000 0.264 187 P C -0.796 176.520 177.300 0.028 0.000 1.179 187 P CA -0.210 62.906 63.100 0.026 0.000 0.763 187 P CB 0.511 32.236 31.700 0.040 0.000 0.806 188 L N 4.669 125.924 121.223 0.054 0.000 2.315 188 L HA 0.201 4.542 4.340 0.001 0.000 0.283 188 L C -0.295 176.662 176.870 0.144 0.000 1.089 188 L CA -0.626 54.231 54.840 0.029 0.000 0.833 188 L CB -0.284 41.700 42.059 -0.125 0.000 1.170 188 L HN 0.196 nan 8.230 nan 0.000 0.442 189 L N 6.800 128.096 121.223 0.121 0.000 2.667 189 L HA 0.261 4.601 4.340 0.001 0.000 0.278 189 L C 1.255 178.258 176.870 0.222 0.000 1.217 189 L CA 1.760 56.683 54.840 0.137 0.000 0.935 189 L CB 0.033 42.146 42.059 0.090 0.000 1.193 189 L HN 0.928 nan 8.230 nan 0.000 0.493 190 G N 3.235 112.125 108.800 0.149 0.000 2.175 190 G HA2 -0.325 3.635 3.960 0.001 0.000 0.244 190 G HA3 -0.325 3.635 3.960 0.001 0.000 0.244 190 G C 0.136 174.986 174.900 -0.083 0.000 0.982 190 G CA 0.267 45.389 45.100 0.036 0.000 0.641 190 G HN 0.588 nan 8.290 nan 0.000 0.527 191 Y N 1.516 121.805 120.300 -0.019 0.000 2.781 191 Y HA 0.398 4.948 4.550 0.001 0.000 0.326 191 Y C 2.161 178.088 175.900 0.044 0.000 1.019 191 Y CA 0.337 58.425 58.100 -0.020 0.000 1.372 191 Y CB 0.104 38.548 38.460 -0.027 0.000 1.260 191 Y HN 0.156 nan 8.280 nan 0.000 0.546 192 T N 0.346 114.956 114.554 0.094 0.000 2.635 192 T HA -0.180 4.170 4.350 0.001 0.000 0.267 192 T C 2.054 176.760 174.700 0.011 0.000 1.040 192 T CA 1.630 63.766 62.100 0.059 0.000 1.156 192 T CB -0.012 68.876 68.868 0.035 0.000 0.863 192 T HN 0.270 nan 8.240 nan 0.000 0.430 193 I N 0.447 120.998 120.570 -0.032 0.000 2.163 193 I HA -0.145 4.026 4.170 0.001 0.000 0.243 193 I C 2.221 178.162 176.117 -0.294 0.000 1.085 193 I CA 1.495 62.697 61.300 -0.163 0.000 1.347 193 I CB -1.343 36.576 38.000 -0.134 0.000 1.044 193 I HN 0.334 nan 8.210 nan 0.000 0.408 194 Y N 2.176 122.344 120.300 -0.221 0.000 2.128 194 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 194 Y C 2.730 178.566 175.900 -0.107 0.000 1.154 194 Y CA 2.478 60.486 58.100 -0.155 0.000 1.149 194 Y CB -0.705 37.782 38.460 0.045 0.000 0.976 194 Y HN 0.078 nan 8.280 nan 0.000 0.505 195 T N 1.295 115.812 114.554 -0.062 0.000 2.720 195 T HA -0.245 4.105 4.350 0.001 0.000 0.268 195 T C 1.895 176.467 174.700 -0.214 0.000 1.037 195 T CA 2.111 64.126 62.100 -0.141 0.000 1.144 195 T CB -0.338 68.565 68.868 0.059 0.000 0.864 195 T HN 0.396 nan 8.240 nan 0.000 0.444 196 M N 0.805 120.298 119.600 -0.179 0.000 2.086 196 M HA -0.059 4.421 4.480 0.001 0.000 0.261 196 M C 2.819 179.015 176.300 -0.174 0.000 1.067 196 M CA 1.631 56.866 55.300 -0.108 0.000 1.116 196 M CB -0.459 32.149 32.600 0.013 0.000 1.348 196 M HN 0.305 nan 8.290 nan 0.000 0.407 197 A N 0.022 122.517 122.820 -0.541 0.000 1.940 197 A HA -0.192 4.129 4.320 0.001 0.000 0.219 197 A C 2.088 179.522 177.584 -0.250 0.000 1.176 197 A CA 1.786 53.538 52.037 -0.474 0.000 0.631 197 A CB -0.463 18.112 19.000 -0.709 0.000 0.814 197 A HN 0.236 nan 8.150 nan 0.000 0.446 198 K N -0.254 119.916 120.400 -0.383 0.000 2.057 198 K HA -0.016 4.304 4.320 0.001 0.000 0.206 198 K C 2.018 178.519 176.600 -0.165 0.000 1.050 198 K CA 1.277 57.377 56.287 -0.312 0.000 0.935 198 K CB -1.037 31.188 32.500 -0.459 0.000 0.715 198 K HN 0.396 nan 8.250 nan 0.000 0.439 199 G N 0.143 108.863 108.800 -0.134 0.000 2.440 199 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 199 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 199 G C 1.617 176.493 174.900 -0.040 0.000 1.154 199 G CA 1.191 46.250 45.100 -0.069 0.000 0.767 199 G HN 0.397 nan 8.290 nan 0.000 0.552 200 A N 0.288 123.102 122.820 -0.009 0.000 1.902 200 A HA 0.075 4.395 4.320 0.001 0.000 0.217 200 A C 2.342 179.912 177.584 -0.023 0.000 1.181 200 A CA 1.623 53.665 52.037 0.008 0.000 0.623 200 A CB -0.439 18.621 19.000 0.100 0.000 0.818 200 A HN 0.403 nan 8.150 nan 0.000 0.443 201 L N 0.173 121.374 121.223 -0.035 0.000 2.083 201 L HA -0.155 4.186 4.340 0.001 0.000 0.209 201 L C 2.144 178.988 176.870 -0.042 0.000 1.083 201 L CA 2.248 57.063 54.840 -0.041 0.000 0.752 201 L CB -0.658 41.365 42.059 -0.059 0.000 0.899 201 L HN 0.528 nan 8.230 nan 0.000 0.433 202 E N -1.017 119.154 120.200 -0.049 0.000 2.077 202 E HA -0.161 4.189 4.350 0.001 0.000 0.193 202 E C 2.078 178.656 176.600 -0.036 0.000 0.989 202 E CA 0.950 57.325 56.400 -0.043 0.000 0.800 202 E CB -0.466 29.207 29.700 -0.045 0.000 0.746 202 E HN 0.654 nan 8.360 nan 0.000 0.452 203 G N 1.381 110.159 108.800 -0.037 0.000 2.418 203 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 203 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 203 G C 1.541 176.420 174.900 -0.034 0.000 1.158 203 G CA 0.582 45.659 45.100 -0.037 0.000 0.771 203 G HN 0.164 nan 8.290 nan 0.000 0.545 204 L N 1.139 122.344 121.223 -0.031 0.000 2.042 204 L HA -0.031 4.309 4.340 0.001 0.000 0.210 204 L C 2.822 179.683 176.870 -0.015 0.000 1.076 204 L CA 2.630 57.463 54.840 -0.011 0.000 0.749 204 L CB -1.115 40.946 42.059 0.004 0.000 0.893 204 L HN 0.182 nan 8.230 nan 0.000 0.432 205 T N -0.298 114.240 114.554 -0.027 0.000 2.684 205 T HA -0.207 4.144 4.350 0.001 0.000 0.267 205 T C 2.025 176.706 174.700 -0.030 0.000 1.036 205 T CA 1.889 63.969 62.100 -0.032 0.000 1.148 205 T CB -0.197 68.650 68.868 -0.034 0.000 0.863 205 T HN 0.371 nan 8.240 nan 0.000 0.436 206 R N 0.481 120.965 120.500 -0.028 0.000 2.075 206 R HA -0.008 4.332 4.340 0.001 0.000 0.232 206 R C 2.973 179.259 176.300 -0.023 0.000 1.126 206 R CA 1.378 57.462 56.100 -0.027 0.000 0.963 206 R CB -0.471 29.813 30.300 -0.026 0.000 0.858 206 R HN 0.247 nan 8.270 nan 0.000 0.435 207 S N 0.293 115.981 115.700 -0.019 0.000 2.355 207 S HA -0.109 4.361 4.470 0.001 0.000 0.222 207 S C 2.033 176.630 174.600 -0.006 0.000 1.031 207 S CA 1.217 59.410 58.200 -0.012 0.000 0.993 207 S CB -0.112 63.082 63.200 -0.010 0.000 0.859 207 S HN 0.434 nan 8.310 nan 0.000 0.453 208 A N 1.334 124.151 122.820 -0.006 0.000 1.902 208 A HA 0.193 4.514 4.320 0.001 0.000 0.217 208 A C 2.433 180.005 177.584 -0.021 0.000 1.181 208 A CA 1.842 53.872 52.037 -0.012 0.000 0.623 208 A CB -1.333 17.652 19.000 -0.025 0.000 0.818 208 A HN 0.720 nan 8.150 nan 0.000 0.443 209 A N -0.488 122.316 122.820 -0.028 0.000 1.883 209 A HA -0.068 4.252 4.320 0.001 0.000 0.217 209 A C 2.161 179.729 177.584 -0.027 0.000 1.186 209 A CA 1.788 53.805 52.037 -0.032 0.000 0.624 209 A CB -0.646 18.330 19.000 -0.039 0.000 0.822 209 A HN 0.626 nan 8.150 nan 0.000 0.444 210 L N -0.263 120.946 121.223 -0.023 0.000 1.994 210 L HA -0.129 4.212 4.340 0.001 0.000 0.208 210 L C 2.355 179.219 176.870 -0.010 0.000 1.071 210 L CA 2.636 57.465 54.840 -0.019 0.000 0.745 210 L CB -0.533 41.516 42.059 -0.017 0.000 0.892 210 L HN 0.585 nan 8.230 nan 0.000 0.431 211 E N -0.809 119.387 120.200 -0.005 0.000 2.150 211 E HA -0.164 4.186 4.350 0.001 0.000 0.193 211 E C 1.953 178.556 176.600 0.004 0.000 0.985 211 E CA 0.979 57.380 56.400 0.002 0.000 0.814 211 E CB -0.065 29.639 29.700 0.007 0.000 0.752 211 E HN 0.552 nan 8.360 nan 0.000 0.466 212 L N -0.081 121.142 121.223 -0.000 0.000 2.592 212 L HA 0.200 4.540 4.340 0.001 0.000 0.227 212 L C 2.203 179.079 176.870 0.011 0.000 1.127 212 L CA 0.132 54.977 54.840 0.007 0.000 0.884 212 L CB -0.017 42.047 42.059 0.008 0.000 1.065 212 L HN 0.140 nan 8.230 nan 0.000 0.457 213 A N 1.494 124.315 122.820 0.001 0.000 1.908 213 A HA -0.118 4.202 4.320 0.001 0.000 0.218 213 A C -0.037 177.556 177.584 0.014 0.000 1.181 213 A CA 1.546 53.583 52.037 -0.001 0.000 0.627 213 A CB -1.590 17.399 19.000 -0.018 0.000 0.818 213 A HN 0.281 nan 8.150 nan 0.000 0.445 214 P HA -0.085 nan 4.420 nan 0.000 0.219 214 P C 0.956 178.275 177.300 0.032 0.000 1.146 214 P CA 0.802 63.916 63.100 0.023 0.000 0.808 214 P CB -0.052 31.659 31.700 0.019 0.000 0.779 215 L N -1.038 120.203 121.223 0.032 0.000 2.611 215 L HA 0.122 4.462 4.340 0.001 0.000 0.229 215 L C 0.391 177.307 176.870 0.077 0.000 1.137 215 L CA 0.169 55.030 54.840 0.035 0.000 0.901 215 L CB -0.614 41.443 42.059 -0.004 0.000 1.098 215 L HN 0.014 nan 8.230 nan 0.000 0.456 216 Q N -0.027 119.821 119.800 0.081 0.000 2.481 216 Q HA -0.212 4.128 4.340 0.001 0.000 0.272 216 Q C -0.107 175.993 176.000 0.167 0.000 1.157 216 Q CA 0.745 56.617 55.803 0.114 0.000 0.935 216 Q CB -2.000 26.822 28.738 0.140 0.000 1.338 216 Q HN 0.511 nan 8.270 nan 0.000 0.494 217 I N 1.630 122.275 120.570 0.125 0.000 2.306 217 I HA 0.224 4.394 4.170 0.001 0.000 0.288 217 I C 0.683 176.843 176.117 0.071 0.000 1.036 217 I CA -0.324 61.069 61.300 0.156 0.000 1.221 217 I CB 0.720 38.799 38.000 0.131 0.000 1.385 217 I HN 0.003 nan 8.210 nan 0.000 0.472 218 R N 4.956 125.495 120.500 0.064 0.000 2.490 218 R HA 0.558 4.898 4.340 0.001 0.000 0.280 218 R C -0.908 175.372 176.300 -0.032 0.000 1.077 218 R CA -0.503 55.599 56.100 0.002 0.000 1.065 218 R CB 1.350 31.648 30.300 -0.004 0.000 1.003 218 R HN 0.339 nan 8.270 nan 0.000 0.470 219 V N 3.466 123.352 119.914 -0.047 0.000 2.482 219 V HA 0.340 4.461 4.120 0.001 0.000 0.295 219 V C -0.493 175.570 176.094 -0.052 0.000 1.026 219 V CA -0.923 61.339 62.300 -0.065 0.000 0.856 219 V CB 1.447 33.230 31.823 -0.067 0.000 1.001 219 V HN 0.793 nan 8.190 nan 0.000 0.424 220 N N 2.145 120.815 118.700 -0.051 0.000 2.509 220 N HA 0.720 5.460 4.740 0.001 0.000 0.280 220 N C -0.287 175.203 175.510 -0.033 0.000 1.306 220 N CA -0.401 52.628 53.050 -0.035 0.000 0.782 220 N CB 2.957 41.430 38.487 -0.023 0.000 1.493 220 N HN 0.788 nan 8.380 nan 0.000 0.498 221 G N -0.449 108.339 108.800 -0.021 0.000 2.448 221 G HA2 0.594 4.554 3.960 0.001 0.000 0.324 221 G HA3 0.594 4.554 3.960 0.001 0.000 0.324 221 G C -1.138 173.758 174.900 -0.005 0.000 1.203 221 G CA -0.341 44.748 45.100 -0.019 0.000 0.954 221 G HN 0.255 nan 8.290 nan 0.000 0.480 222 V N 0.608 120.520 119.914 -0.004 0.000 2.483 222 V HA 0.725 4.846 4.120 0.001 0.000 0.297 222 V C 0.384 176.479 176.094 0.002 0.000 1.027 222 V CA -0.500 61.805 62.300 0.007 0.000 0.855 222 V CB 1.824 33.655 31.823 0.013 0.000 0.995 222 V HN 1.032 nan 8.190 nan 0.000 0.424 223 G N 5.939 114.741 108.800 0.003 0.000 2.671 223 G HA2 0.666 4.627 3.960 0.001 0.000 0.318 223 G HA3 0.666 4.627 3.960 0.001 0.000 0.318 223 G C -2.978 171.926 174.900 0.006 0.000 1.250 223 G CA -1.454 43.646 45.100 -0.001 0.000 1.028 223 G HN 0.483 nan 8.290 nan 0.000 0.501 224 P HA 0.240 nan 4.420 nan 0.000 0.272 224 P C 0.895 178.205 177.300 0.015 0.000 1.240 224 P CA -0.017 63.088 63.100 0.010 0.000 0.791 224 P CB 1.726 33.426 31.700 -0.001 0.000 0.978 225 G N 0.280 109.101 108.800 0.035 0.000 2.687 225 G HA2 0.268 4.228 3.960 0.001 0.000 0.222 225 G HA3 0.268 4.228 3.960 0.001 0.000 0.222 225 G C -0.504 174.431 174.900 0.057 0.000 1.445 225 G CA -0.077 45.074 45.100 0.084 0.000 0.836 225 G HN 0.358 nan 8.290 nan 0.000 0.598 226 L N 2.027 123.264 121.223 0.023 0.000 2.342 226 L HA 0.559 4.900 4.340 0.001 0.000 0.276 226 L C -0.971 175.884 176.870 -0.025 0.000 0.997 226 L CA -0.323 54.499 54.840 -0.031 0.000 0.838 226 L CB 2.107 44.099 42.059 -0.110 0.000 1.224 226 L HN 0.092 nan 8.230 nan 0.000 0.416 227 S N 1.125 116.816 115.700 -0.015 0.000 2.521 227 S HA 0.332 4.802 4.470 0.001 0.000 0.295 227 S C 0.250 174.868 174.600 0.030 0.000 1.098 227 S CA -0.670 57.534 58.200 0.007 0.000 0.999 227 S CB 2.289 65.492 63.200 0.005 0.000 1.034 227 S HN 0.619 nan 8.310 nan 0.000 0.483 228 V N 0.502 120.449 119.914 0.055 0.000 5.562 228 V HA -0.197 3.923 4.120 0.001 0.000 0.232 228 V C -0.033 176.137 176.094 0.126 0.000 0.694 228 V CA 0.131 62.485 62.300 0.091 0.000 0.574 228 V CB -2.170 29.691 31.823 0.064 0.000 0.230 228 V HN 0.707 nan 8.190 nan 0.000 0.568 229 L N 2.689 124.017 121.223 0.174 0.000 2.584 229 L HA 0.344 4.685 4.340 0.001 0.000 0.272 229 L C 0.712 177.791 176.870 0.350 0.000 1.195 229 L CA 0.633 55.617 54.840 0.240 0.000 0.920 229 L CB 0.867 43.054 42.059 0.213 0.000 1.173 229 L HN 0.448 nan 8.230 nan 0.000 0.489 230 V N 5.438 125.485 119.914 0.223 0.000 2.599 230 V HA 0.019 4.139 4.120 0.001 0.000 0.300 230 V C 0.686 176.860 176.094 0.132 0.000 1.034 230 V CA 0.184 62.569 62.300 0.143 0.000 1.115 230 V CB 0.500 32.392 31.823 0.116 0.000 0.934 230 V HN 0.912 nan 8.190 nan 0.000 0.485 231 D N 2.819 123.154 120.400 -0.108 0.000 2.587 231 D HA -0.019 4.621 4.640 0.001 0.000 0.233 231 D C 0.440 176.618 176.300 -0.203 0.000 1.213 231 D CA -0.370 53.395 54.000 -0.391 0.000 0.827 231 D CB -0.044 40.181 40.800 -0.958 0.000 1.006 231 D HN 0.703 nan 8.370 nan 0.000 0.490 232 D N 1.300 121.664 120.400 -0.061 0.000 2.885 232 D HA 0.050 4.691 4.640 0.001 0.000 0.234 232 D C 0.601 176.893 176.300 -0.013 0.000 1.129 232 D CA -0.209 53.771 54.000 -0.033 0.000 0.991 232 D CB -0.464 40.340 40.800 0.006 0.000 1.137 232 D HN 0.467 nan 8.370 nan 0.000 0.459 233 M N -2.975 116.603 119.600 -0.037 0.000 2.949 233 M HA 0.507 4.987 4.480 0.001 0.000 0.270 233 M C -3.207 173.078 176.300 -0.024 0.000 1.221 233 M CA -1.785 53.507 55.300 -0.014 0.000 0.818 233 M CB 1.085 33.687 32.600 0.004 0.000 1.635 233 M HN -0.407 nan 8.290 nan 0.000 0.492 234 P HA 0.271 nan 4.420 nan 0.000 0.267 234 P C -2.245 175.076 177.300 0.035 0.000 1.205 234 P CA -0.620 62.481 63.100 0.002 0.000 0.765 234 P CB -0.061 31.644 31.700 0.009 0.000 0.828 235 P HA -0.288 nan 4.420 nan 0.000 0.216 235 P C 1.249 178.651 177.300 0.170 0.000 1.154 235 P CA 2.129 65.288 63.100 0.100 0.000 0.865 235 P CB -0.246 31.483 31.700 0.048 0.000 0.789 236 A N -0.920 121.956 122.820 0.092 0.000 1.933 236 A HA -0.156 4.165 4.320 0.001 0.000 0.218 236 A C 2.345 179.965 177.584 0.059 0.000 1.175 236 A CA 1.802 53.883 52.037 0.074 0.000 0.628 236 A CB -1.643 17.384 19.000 0.045 0.000 0.814 236 A HN 0.052 nan 8.150 nan 0.000 0.444 237 V N -2.191 117.746 119.914 0.038 0.000 2.295 237 V HA -0.253 3.867 4.120 0.001 0.000 0.246 237 V C 2.189 178.213 176.094 -0.117 0.000 1.049 237 V CA 1.869 64.144 62.300 -0.042 0.000 1.024 237 V CB -0.957 30.820 31.823 -0.076 0.000 0.648 237 V HN 0.878 nan 8.190 nan 0.000 0.447 238 W N 1.113 122.288 121.300 -0.208 0.000 2.363 238 W HA -0.163 4.497 4.660 0.001 0.000 0.296 238 W C 2.328 178.808 176.519 -0.065 0.000 1.212 238 W CA 1.909 59.150 57.345 -0.173 0.000 1.260 238 W CB 0.008 29.409 29.460 -0.099 0.000 1.131 238 W HN 0.264 nan 8.180 nan 0.000 0.530 239 E N -0.785 119.436 120.200 0.034 0.000 2.107 239 E HA -0.061 4.289 4.350 0.001 0.000 0.191 239 E C 2.502 179.025 176.600 -0.130 0.000 0.982 239 E CA 1.404 57.729 56.400 -0.126 0.000 0.809 239 E CB -0.749 28.973 29.700 0.036 0.000 0.756 239 E HN 0.329 nan 8.360 nan 0.000 0.459 240 G N -0.128 108.652 108.800 -0.033 0.000 2.440 240 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 240 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 240 G C 1.166 176.090 174.900 0.039 0.000 1.154 240 G CA 1.051 46.160 45.100 0.015 0.000 0.767 240 G HN 0.349 nan 8.290 nan 0.000 0.552 241 H N 0.277 119.261 119.070 -0.143 0.000 2.319 241 H HA -0.052 4.504 4.556 0.001 0.000 0.299 241 H C 3.062 178.205 175.328 -0.309 0.000 1.092 241 H CA 1.175 57.114 56.048 -0.180 0.000 1.302 241 H CB 0.182 29.851 29.762 -0.155 0.000 1.373 241 H HN 0.264 nan 8.280 nan 0.000 0.497 242 R N 0.493 120.821 120.500 -0.287 0.000 2.092 242 R HA -0.094 4.247 4.340 0.001 0.000 0.231 242 R C 2.735 178.865 176.300 -0.284 0.000 1.119 242 R CA 1.223 57.096 56.100 -0.378 0.000 0.970 242 R CB -0.117 29.860 30.300 -0.539 0.000 0.864 242 R HN 0.286 nan 8.270 nan 0.000 0.440 243 S N 0.898 116.474 115.700 -0.207 0.000 2.440 243 S HA -0.111 4.359 4.470 0.001 0.000 0.238 243 S C 1.529 176.047 174.600 -0.137 0.000 1.010 243 S CA 0.878 58.995 58.200 -0.139 0.000 0.972 243 S CB -0.051 63.098 63.200 -0.084 0.000 0.774 243 S HN 0.099 nan 8.310 nan 0.000 0.501 244 K N 1.242 121.530 120.400 -0.186 0.000 2.211 244 K HA 0.185 4.506 4.320 0.001 0.000 0.203 244 K C 0.480 176.941 176.600 -0.232 0.000 1.050 244 K CA 0.238 56.427 56.287 -0.164 0.000 0.945 244 K CB -0.851 31.565 32.500 -0.141 0.000 0.732 244 K HN 0.381 nan 8.250 nan 0.000 0.451 245 V N 4.143 123.824 119.914 -0.389 0.000 2.446 245 V HA 0.003 4.123 4.120 0.001 0.000 0.276 245 V C -1.488 174.519 176.094 -0.145 0.000 1.030 245 V CA -0.820 61.291 62.300 -0.315 0.000 1.033 245 V CB 0.734 32.361 31.823 -0.326 0.000 0.993 245 V HN 0.033 nan 8.190 nan 0.000 0.477 246 P HA -0.122 nan 4.420 nan 0.000 0.216 246 P C 0.419 177.636 177.300 -0.138 0.000 1.153 246 P CA 0.747 63.801 63.100 -0.076 0.000 0.858 246 P CB 0.196 31.868 31.700 -0.047 0.000 0.789 247 L N -0.508 120.585 121.223 -0.218 0.000 2.283 247 L HA 0.194 4.534 4.340 0.001 0.000 0.287 247 L C -0.094 176.506 176.870 -0.449 0.000 1.073 247 L CA -0.247 54.319 54.840 -0.457 0.000 0.822 247 L CB -0.869 40.818 42.059 -0.620 0.000 1.186 247 L HN 0.099 nan 8.230 nan 0.000 0.436 248 Y N 1.913 122.184 120.300 -0.048 0.000 4.539 248 Y HA -0.356 4.194 4.550 0.001 0.000 0.310 248 Y C 1.116 176.971 175.900 -0.075 0.000 1.063 248 Y CA 0.648 58.716 58.100 -0.053 0.000 1.767 248 Y CB -2.179 36.250 38.460 -0.051 0.000 0.963 248 Y HN 0.714 nan 8.280 nan 0.000 0.425 249 Q N -0.347 119.459 119.800 0.010 0.000 2.463 249 Q HA -0.207 4.133 4.340 0.001 0.000 0.299 249 Q C 0.160 176.104 176.000 -0.093 0.000 1.353 249 Q CA 1.673 57.439 55.803 -0.063 0.000 0.828 249 Q CB -1.133 27.576 28.738 -0.049 0.000 1.157 249 Q HN 0.831 nan 8.270 nan 0.000 0.436 250 R N -1.268 119.183 120.500 -0.083 0.000 2.692 250 R HA 0.583 4.924 4.340 0.001 0.000 0.269 250 R C -1.338 174.890 176.300 -0.120 0.000 1.030 250 R CA -0.904 55.116 56.100 -0.133 0.000 0.882 250 R CB 1.035 31.296 30.300 -0.066 0.000 1.250 250 R HN 0.005 nan 8.270 nan 0.000 0.465 251 D N 1.272 121.574 120.400 -0.163 0.000 2.363 251 D HA 0.073 4.713 4.640 0.001 0.000 0.240 251 D C -0.137 176.153 176.300 -0.017 0.000 1.236 251 D CA -0.281 53.660 54.000 -0.099 0.000 0.927 251 D CB 0.923 41.674 40.800 -0.082 0.000 1.150 251 D HN 0.613 nan 8.370 nan 0.000 0.458 252 S N -0.652 115.052 115.700 0.007 0.000 2.652 252 S HA 0.423 4.894 4.470 0.001 0.000 0.270 252 S C 0.257 174.877 174.600 0.032 0.000 1.243 252 S CA -0.665 57.554 58.200 0.033 0.000 0.999 252 S CB 0.878 64.101 63.200 0.039 0.000 0.973 252 S HN 0.684 nan 8.310 nan 0.000 0.544 253 S N 0.904 116.622 115.700 0.029 0.000 2.652 253 S HA 0.620 5.090 4.470 0.001 0.000 0.270 253 S C 1.353 175.970 174.600 0.028 0.000 1.243 253 S CA -0.431 57.786 58.200 0.028 0.000 0.999 253 S CB 0.677 63.887 63.200 0.016 0.000 0.973 253 S HN 1.326 nan 8.310 nan 0.000 0.544 254 A N 1.651 124.488 122.820 0.028 0.000 1.902 254 A HA 0.129 4.450 4.320 0.001 0.000 0.217 254 A C 2.395 179.994 177.584 0.026 0.000 1.181 254 A CA 1.849 53.902 52.037 0.026 0.000 0.623 254 A CB -1.719 17.297 19.000 0.026 0.000 0.818 254 A HN 1.387 nan 8.150 nan 0.000 0.443 255 A N -0.232 122.602 122.820 0.024 0.000 1.933 255 A HA -0.186 4.134 4.320 0.001 0.000 0.218 255 A C 1.843 179.444 177.584 0.027 0.000 1.175 255 A CA 1.656 53.707 52.037 0.025 0.000 0.628 255 A CB -0.564 18.448 19.000 0.020 0.000 0.814 255 A HN 0.642 nan 8.150 nan 0.000 0.444 256 E N -0.629 119.587 120.200 0.026 0.000 2.267 256 E HA -0.100 4.251 4.350 0.001 0.000 0.197 256 E C 1.704 178.324 176.600 0.035 0.000 0.998 256 E CA 1.107 57.527 56.400 0.032 0.000 0.830 256 E CB -0.092 29.632 29.700 0.040 0.000 0.751 256 E HN 0.496 nan 8.360 nan 0.000 0.491 257 V N 0.178 120.111 119.914 0.032 0.000 2.490 257 V HA -0.166 3.954 4.120 0.001 0.000 0.238 257 V C 2.360 178.475 176.094 0.034 0.000 1.056 257 V CA 1.382 63.700 62.300 0.031 0.000 1.075 257 V CB -0.171 31.667 31.823 0.025 0.000 0.746 257 V HN 0.319 nan 8.190 nan 0.000 0.479 258 S N 0.356 116.075 115.700 0.031 0.000 2.387 258 S HA -0.301 4.169 4.470 0.001 0.000 0.230 258 S C 1.620 176.245 174.600 0.043 0.000 1.035 258 S CA 1.930 60.149 58.200 0.031 0.000 1.014 258 S CB -0.680 62.537 63.200 0.027 0.000 0.836 258 S HN 0.553 nan 8.310 nan 0.000 0.466 259 D N 1.413 121.842 120.400 0.049 0.000 2.149 259 D HA -0.056 4.585 4.640 0.001 0.000 0.198 259 D C 2.048 178.408 176.300 0.100 0.000 0.990 259 D CA 1.178 55.217 54.000 0.066 0.000 0.839 259 D CB -0.482 40.348 40.800 0.050 0.000 0.948 259 D HN 0.407 nan 8.370 nan 0.000 0.460 260 V N 0.360 120.326 119.914 0.087 0.000 2.427 260 V HA -0.173 3.948 4.120 0.001 0.000 0.248 260 V C 2.627 178.804 176.094 0.138 0.000 1.051 260 V CA 0.826 63.201 62.300 0.125 0.000 1.048 260 V CB -0.391 31.481 31.823 0.082 0.000 0.666 260 V HN 0.057 nan 8.190 nan 0.000 0.456 261 V N -0.134 119.825 119.914 0.075 0.000 2.295 261 V HA -0.238 3.882 4.120 0.001 0.000 0.246 261 V C 2.295 178.402 176.094 0.022 0.000 1.049 261 V CA 1.978 64.299 62.300 0.035 0.000 1.024 261 V CB -0.536 31.291 31.823 0.006 0.000 0.648 261 V HN 0.398 nan 8.190 nan 0.000 0.447 262 I N -0.609 119.986 120.570 0.041 0.000 2.226 262 I HA -0.223 3.947 4.170 0.001 0.000 0.245 262 I C 2.154 178.316 176.117 0.074 0.000 1.100 262 I CA 1.600 62.921 61.300 0.036 0.000 1.374 262 I CB -0.656 37.380 38.000 0.060 0.000 1.057 262 I HN 0.343 nan 8.210 nan 0.000 0.413 263 F N 0.902 120.862 119.950 0.016 0.000 2.102 263 F HA -0.196 4.332 4.527 0.001 0.000 0.298 263 F C 2.174 177.990 175.800 0.026 0.000 1.105 263 F CA 1.664 59.679 58.000 0.025 0.000 1.239 263 F CB -0.509 38.505 39.000 0.022 0.000 0.991 263 F HN -0.068 nan 8.300 nan 0.000 0.474 264 L N -0.656 120.482 121.223 -0.142 0.000 2.261 264 L HA -0.270 4.070 4.340 0.001 0.000 0.216 264 L C 2.219 178.965 176.870 -0.207 0.000 1.114 264 L CA 0.813 55.523 54.840 -0.218 0.000 0.777 264 L CB -0.826 41.219 42.059 -0.023 0.000 0.910 264 L HN 0.321 nan 8.230 nan 0.000 0.440 265 C N -1.039 118.173 119.300 -0.147 0.000 2.673 265 C HA 0.059 4.519 4.460 0.001 0.000 0.264 265 C C 1.849 176.808 174.990 -0.052 0.000 1.304 265 C CA -0.215 58.753 59.018 -0.083 0.000 1.727 265 C CB -0.757 26.929 27.740 -0.091 0.000 1.932 265 C HN 0.560 nan 8.230 nan 0.000 0.563 266 S N 1.195 116.811 115.700 -0.140 0.000 2.603 266 S HA 0.161 4.632 4.470 0.001 0.000 0.268 266 S C 1.190 175.709 174.600 -0.135 0.000 1.317 266 S CA 0.393 58.531 58.200 -0.102 0.000 1.012 266 S CB 0.923 64.060 63.200 -0.105 0.000 0.926 266 S HN 0.562 nan 8.310 nan 0.000 0.539 267 S N 1.313 116.973 115.700 -0.067 0.000 2.469 267 S HA -0.090 4.380 4.470 0.001 0.000 0.238 267 S C 1.359 175.925 174.600 -0.056 0.000 0.998 267 S CA 0.765 58.935 58.200 -0.050 0.000 0.957 267 S CB -0.550 62.633 63.200 -0.028 0.000 0.764 267 S HN 0.790 nan 8.310 nan 0.000 0.514 268 K N 1.018 121.370 120.400 -0.080 0.000 2.439 268 K HA 0.216 4.537 4.320 0.001 0.000 0.197 268 K C 1.332 177.875 176.600 -0.095 0.000 1.041 268 K CA 0.727 56.996 56.287 -0.029 0.000 0.970 268 K CB -0.142 32.411 32.500 0.089 0.000 0.773 268 K HN 0.522 nan 8.250 nan 0.000 0.479 269 A N 1.309 123.967 122.820 -0.271 0.000 2.545 269 A HA 0.031 4.351 4.320 0.001 0.000 0.277 269 A C 1.313 178.851 177.584 -0.078 0.000 1.301 269 A CA -0.314 51.567 52.037 -0.259 0.000 0.935 269 A CB -0.162 18.479 19.000 -0.599 0.000 1.093 269 A HN 0.229 nan 8.150 nan 0.000 0.519 270 K N -1.317 119.076 120.400 -0.013 0.000 2.515 270 K HA -0.114 4.206 4.320 0.001 0.000 0.196 270 K C 0.820 177.486 176.600 0.109 0.000 1.038 270 K CA 1.164 57.474 56.287 0.038 0.000 0.967 270 K CB -0.275 32.253 32.500 0.047 0.000 0.780 270 K HN 0.425 nan 8.250 nan 0.000 0.483 271 Y N 1.381 121.677 120.300 -0.007 0.000 2.458 271 Y HA 0.354 4.905 4.550 0.001 0.000 0.256 271 Y C 0.156 176.063 175.900 0.011 0.000 1.159 271 Y CA -0.904 57.201 58.100 0.008 0.000 1.261 271 Y CB 0.527 38.998 38.460 0.017 0.000 1.119 271 Y HN -0.101 nan 8.280 nan 0.000 0.524 272 I N 0.756 121.342 120.570 0.027 0.000 2.342 272 I HA 0.293 4.464 4.170 0.001 0.000 0.291 272 I C 0.070 176.152 176.117 -0.060 0.000 1.010 272 I CA -0.049 61.245 61.300 -0.011 0.000 1.308 272 I CB 1.340 39.362 38.000 0.035 0.000 1.400 272 I HN -0.087 nan 8.210 nan 0.000 0.488 273 T N 3.376 117.882 114.554 -0.080 0.000 3.047 273 T HA 0.492 4.843 4.350 0.001 0.000 0.340 273 T C 0.206 174.869 174.700 -0.062 0.000 1.421 273 T CA 0.254 62.312 62.100 -0.071 0.000 1.090 273 T CB 1.334 70.150 68.868 -0.088 0.000 1.292 273 T HN 0.982 nan 8.240 nan 0.000 0.480 274 G N 2.307 111.079 108.800 -0.046 0.000 2.143 274 G HA2 -0.192 3.769 3.960 0.001 0.000 0.248 274 G HA3 -0.192 3.769 3.960 0.001 0.000 0.248 274 G C 0.210 175.093 174.900 -0.028 0.000 0.991 274 G CA 1.134 46.211 45.100 -0.038 0.000 0.689 274 G HN 1.538 nan 8.290 nan 0.000 0.522 275 T N -3.190 111.351 114.554 -0.021 0.000 2.910 275 T HA 0.703 5.054 4.350 0.001 0.000 0.287 275 T C -0.064 174.633 174.700 -0.005 0.000 1.050 275 T CA -0.338 61.757 62.100 -0.009 0.000 1.011 275 T CB 2.642 71.512 68.868 0.003 0.000 1.195 275 T HN 0.631 nan 8.240 nan 0.000 0.540 276 C N 1.266 120.565 119.300 -0.001 0.000 2.456 276 C HA 0.779 5.240 4.460 0.001 0.000 0.325 276 C C -0.297 174.701 174.990 0.013 0.000 1.217 276 C CA -0.540 58.479 59.018 0.001 0.000 1.687 276 C CB 1.179 28.914 27.740 -0.008 0.000 2.270 276 C HN 0.792 nan 8.230 nan 0.000 0.499 277 V N 3.924 123.849 119.914 0.019 0.000 2.350 277 V HA 0.311 4.432 4.120 0.001 0.000 0.285 277 V C -0.019 176.086 176.094 0.018 0.000 1.014 277 V CA -0.591 61.725 62.300 0.027 0.000 0.831 277 V CB 1.045 32.899 31.823 0.051 0.000 1.000 277 V HN 0.776 nan 8.190 nan 0.000 0.433 278 K N 3.196 123.602 120.400 0.011 0.000 2.322 278 K HA 0.444 4.765 4.320 0.001 0.000 0.283 278 K C -0.516 176.091 176.600 0.012 0.000 1.042 278 K CA -0.248 56.043 56.287 0.007 0.000 0.958 278 K CB 1.518 34.018 32.500 0.000 0.000 0.984 278 K HN 0.478 nan 8.250 nan 0.000 0.473 279 V N 4.370 124.294 119.914 0.017 0.000 2.271 279 V HA 0.036 4.157 4.120 0.001 0.000 0.259 279 V C -0.189 175.920 176.094 0.025 0.000 1.030 279 V CA -0.402 61.910 62.300 0.021 0.000 0.957 279 V CB 0.203 32.041 31.823 0.025 0.000 1.186 279 V HN 0.846 nan 8.190 nan 0.000 0.471 280 D N 0.942 121.358 120.400 0.025 0.000 2.527 280 D HA 0.153 4.793 4.640 0.001 0.000 0.224 280 D C 1.380 177.700 176.300 0.034 0.000 1.217 280 D CA 0.319 54.348 54.000 0.047 0.000 0.819 280 D CB 0.591 41.436 40.800 0.075 0.000 1.061 280 D HN 0.513 nan 8.370 nan 0.000 0.515 281 G N 0.590 109.384 108.800 -0.010 0.000 2.283 281 G HA2 -0.073 3.887 3.960 0.001 0.000 0.280 281 G HA3 -0.073 3.887 3.960 0.001 0.000 0.280 281 G C 1.251 176.113 174.900 -0.064 0.000 1.029 281 G CA 0.722 45.776 45.100 -0.077 0.000 0.840 281 G HN 1.428 nan 8.290 nan 0.000 0.505 282 G N -1.983 106.808 108.800 -0.015 0.000 2.159 282 G HA2 -0.311 3.649 3.960 0.001 0.000 0.256 282 G HA3 -0.311 3.649 3.960 0.001 0.000 0.256 282 G C 0.955 175.900 174.900 0.076 0.000 0.977 282 G CA 1.112 46.213 45.100 0.001 0.000 0.652 282 G HN 1.320 nan 8.290 nan 0.000 0.531 283 Y N 2.588 122.848 120.300 -0.067 0.000 2.165 283 Y HA -0.151 4.400 4.550 0.001 0.000 0.286 283 Y C 2.818 178.687 175.900 -0.053 0.000 1.155 283 Y CA 2.145 60.208 58.100 -0.062 0.000 1.164 283 Y CB -0.635 37.787 38.460 -0.064 0.000 0.978 283 Y HN 0.654 nan 8.280 nan 0.000 0.513 284 S N -0.754 114.910 115.700 -0.060 0.000 2.595 284 S HA -0.062 4.409 4.470 0.001 0.000 0.235 284 S C 1.558 176.097 174.600 -0.101 0.000 0.974 284 S CA 0.823 58.934 58.200 -0.148 0.000 0.942 284 S CB -0.866 62.278 63.200 -0.094 0.000 0.766 284 S HN 0.477 nan 8.310 nan 0.000 0.536 285 L N 1.813 123.004 121.223 -0.054 0.000 2.592 285 L HA 0.181 4.522 4.340 0.001 0.000 0.227 285 L C 1.302 178.150 176.870 -0.036 0.000 1.127 285 L CA 0.149 54.967 54.840 -0.038 0.000 0.884 285 L CB -0.546 41.501 42.059 -0.020 0.000 1.065 285 L HN 0.421 nan 8.230 nan 0.000 0.457 286 T N -1.198 113.328 114.554 -0.046 0.000 2.874 286 T HA 0.578 4.928 4.350 0.001 0.000 0.281 286 T C 0.083 174.750 174.700 -0.055 0.000 0.994 286 T CA -0.664 61.421 62.100 -0.026 0.000 1.015 286 T CB 1.681 70.576 68.868 0.046 0.000 1.028 286 T HN 0.103 nan 8.240 nan 0.000 0.523 287 R N 0.195 120.678 120.500 -0.029 0.000 2.892 287 R HA 0.783 5.124 4.340 0.001 0.000 0.265 287 R C 0.084 176.374 176.300 -0.017 0.000 1.025 287 R CA -0.966 55.115 56.100 -0.032 0.000 0.982 287 R CB 1.302 31.589 30.300 -0.022 0.000 1.185 287 R HN 0.897 nan 8.270 nan 0.000 0.484 288 A N 0.000 122.809 122.820 -0.018 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 288 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486