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 2bf7_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLXXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.598 174.700 -0.170 0.000 1.109 5 T CA 0.000 62.014 62.100 -0.143 0.000 1.349 5 T CB 0.000 68.805 68.868 -0.104 0.000 0.612 6 V N 3.101 122.883 119.914 -0.221 0.000 5.979 6 V HA -0.122 3.998 4.120 -0.000 0.000 0.296 6 V C -1.835 174.072 176.094 -0.313 0.000 0.582 6 V CA -0.204 61.934 62.300 -0.269 0.000 0.932 6 V CB -1.578 30.114 31.823 -0.217 0.000 1.005 6 V HN 0.759 nan 8.190 nan 0.000 0.511 7 P HA 0.595 nan 4.420 nan 0.000 0.276 7 P C -0.458 176.689 177.300 -0.256 0.000 1.252 7 P CA -0.196 62.685 63.100 -0.365 0.000 0.802 7 P CB 1.620 32.977 31.700 -0.573 0.000 1.035 8 V N 0.267 120.143 119.914 -0.063 0.000 2.680 8 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 8 V C 0.017 176.227 176.094 0.194 0.000 1.052 8 V CA -0.716 61.571 62.300 -0.022 0.000 0.908 8 V CB 1.540 33.325 31.823 -0.063 0.000 1.001 8 V HN 0.835 nan 8.190 nan 0.000 0.431 9 A N 4.312 127.220 122.820 0.147 0.000 2.356 9 A HA 0.857 5.177 4.320 -0.000 0.000 0.310 9 A C -1.315 176.339 177.584 0.117 0.000 1.075 9 A CA -0.526 51.562 52.037 0.085 0.000 0.746 9 A CB 1.434 20.346 19.000 -0.147 0.000 1.221 9 A HN 0.869 nan 8.150 nan 0.000 0.443 10 L N 3.526 124.835 121.223 0.143 0.000 2.287 10 L HA 0.722 5.062 4.340 -0.000 0.000 0.287 10 L C -1.162 175.768 176.870 0.099 0.000 1.022 10 L CA -0.220 54.714 54.840 0.157 0.000 0.814 10 L CB 1.479 43.654 42.059 0.194 0.000 1.217 10 L HN 0.375 nan 8.230 nan 0.000 0.420 11 V N 4.018 123.998 119.914 0.110 0.000 2.407 11 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 11 V C 0.358 176.540 176.094 0.147 0.000 1.018 11 V CA -0.353 62.001 62.300 0.090 0.000 0.842 11 V CB 1.639 33.505 31.823 0.072 0.000 0.996 11 V HN 0.896 nan 8.190 nan 0.000 0.426 12 T N 0.842 115.466 114.554 0.117 0.000 2.904 12 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 12 T C 1.056 175.928 174.700 0.287 0.000 1.018 12 T CA 0.333 62.551 62.100 0.197 0.000 1.075 12 T CB 1.340 70.176 68.868 -0.053 0.000 0.986 12 T HN 1.920 nan 8.240 nan 0.000 0.523 13 G N 0.937 110.038 108.800 0.502 0.000 2.366 13 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.299 13 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.299 13 G C 0.784 175.791 174.900 0.179 0.000 1.020 13 G CA 0.092 45.359 45.100 0.279 0.000 1.026 13 G HN 1.516 nan 8.290 nan 0.000 0.512 14 A N -0.807 122.118 122.820 0.176 0.000 2.208 14 A HA 0.603 4.923 4.320 -0.000 0.000 0.209 14 A C 2.562 180.194 177.584 0.081 0.000 1.161 14 A CA 1.472 53.581 52.037 0.120 0.000 0.782 14 A CB -0.258 18.820 19.000 0.129 0.000 0.816 14 A HN 1.782 nan 8.150 nan 0.000 0.477 15 A N 0.556 123.422 122.820 0.077 0.000 1.902 15 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 15 A C 1.322 178.917 177.584 0.018 0.000 1.181 15 A CA 1.627 53.681 52.037 0.028 0.000 0.623 15 A CB -0.160 18.845 19.000 0.009 0.000 0.818 15 A HN 0.645 nan 8.150 nan 0.000 0.443 16 K N -3.432 116.989 120.400 0.035 0.000 2.466 16 K HA 0.629 4.949 4.320 -0.000 0.000 0.277 16 K C -0.016 176.605 176.600 0.035 0.000 1.039 16 K CA -0.705 55.598 56.287 0.027 0.000 0.904 16 K CB 1.508 34.020 32.500 0.020 0.000 1.506 16 K HN 0.166 nan 8.250 nan 0.000 0.441 17 R N -0.853 119.664 120.500 0.028 0.000 3.923 17 R HA -0.284 4.056 4.340 -0.000 0.000 0.400 17 R C 1.681 177.999 176.300 0.029 0.000 0.241 17 R CA 1.611 57.729 56.100 0.029 0.000 1.284 17 R CB -1.953 28.367 30.300 0.033 0.000 1.006 17 R HN 0.608 nan 8.270 nan 0.000 0.559 18 L N 0.161 121.402 121.223 0.029 0.000 2.017 18 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 18 L C 2.605 179.494 176.870 0.032 0.000 1.073 18 L CA 1.941 56.797 54.840 0.027 0.000 0.745 18 L CB -1.038 41.034 42.059 0.022 0.000 0.894 18 L HN 0.865 nan 8.230 nan 0.000 0.432 19 G N 0.176 109.002 108.800 0.044 0.000 2.476 19 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 19 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 19 G C 1.758 176.686 174.900 0.047 0.000 1.164 19 G CA 1.066 46.198 45.100 0.054 0.000 0.768 19 G HN 0.304 nan 8.290 nan 0.000 0.560 20 R N 0.067 120.591 120.500 0.040 0.000 2.083 20 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 20 R C 2.705 179.019 176.300 0.023 0.000 1.137 20 R CA 1.862 57.979 56.100 0.029 0.000 0.951 20 R CB -0.586 29.725 30.300 0.019 0.000 0.851 20 R HN 0.335 nan 8.270 nan 0.000 0.434 21 S N 0.014 115.728 115.700 0.023 0.000 2.382 21 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 21 S C 1.877 176.490 174.600 0.022 0.000 1.027 21 S CA 1.265 59.478 58.200 0.022 0.000 0.991 21 S CB -0.169 63.044 63.200 0.022 0.000 0.823 21 S HN 0.363 nan 8.310 nan 0.000 0.469 22 I N 1.375 121.957 120.570 0.020 0.000 2.179 22 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 22 I C 2.722 178.841 176.117 0.005 0.000 1.088 22 I CA 1.129 62.433 61.300 0.008 0.000 1.357 22 I CB -0.484 37.518 38.000 0.003 0.000 1.051 22 I HN 0.333 nan 8.210 nan 0.000 0.409 23 A N 0.380 123.213 122.820 0.021 0.000 1.908 23 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 23 A C 2.210 179.828 177.584 0.056 0.000 1.181 23 A CA 1.879 53.938 52.037 0.036 0.000 0.627 23 A CB -0.630 18.398 19.000 0.047 0.000 0.818 23 A HN 0.448 nan 8.150 nan 0.000 0.445 24 E N -0.822 119.402 120.200 0.040 0.000 2.051 24 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 24 E C 2.198 178.850 176.600 0.088 0.000 0.991 24 E CA 0.836 57.266 56.400 0.051 0.000 0.799 24 E CB -0.425 29.289 29.700 0.023 0.000 0.748 24 E HN 0.601 nan 8.360 nan 0.000 0.449 25 G N 1.090 109.924 108.800 0.057 0.000 2.440 25 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 25 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 25 G C 1.566 176.503 174.900 0.062 0.000 1.154 25 G CA 0.613 45.747 45.100 0.055 0.000 0.767 25 G HN 0.078 nan 8.290 nan 0.000 0.552 26 L N -0.741 120.496 121.223 0.025 0.000 2.056 26 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 26 L C 2.662 179.625 176.870 0.155 0.000 1.078 26 L CA 1.132 55.958 54.840 -0.023 0.000 0.749 26 L CB -0.543 41.360 42.059 -0.259 0.000 0.901 26 L HN 0.279 nan 8.230 nan 0.000 0.433 27 H N 0.556 119.660 119.070 0.057 0.000 2.352 27 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 27 H C 2.075 177.442 175.328 0.064 0.000 1.097 27 H CA 1.653 57.741 56.048 0.067 0.000 1.311 27 H CB 0.344 30.130 29.762 0.039 0.000 1.377 27 H HN 0.333 nan 8.280 nan 0.000 0.504 28 A N 0.909 123.834 122.820 0.175 0.000 2.070 28 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 28 A C 2.082 179.698 177.584 0.052 0.000 1.159 28 A CA 1.305 53.406 52.037 0.107 0.000 0.656 28 A CB -0.106 18.956 19.000 0.103 0.000 0.800 28 A HN 0.380 nan 8.150 nan 0.000 0.453 29 E N -1.479 118.772 120.200 0.085 0.000 2.478 29 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 29 E C 1.273 177.872 176.600 -0.001 0.000 1.045 29 E CA 0.745 57.197 56.400 0.086 0.000 0.868 29 E CB 0.108 29.925 29.700 0.194 0.000 0.885 29 E HN 0.774 nan 8.360 nan 0.000 0.505 30 G N 0.355 109.114 108.800 -0.067 0.000 2.192 30 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.193 30 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.193 30 G C -0.081 174.661 174.900 -0.264 0.000 0.999 30 G CA -0.407 44.574 45.100 -0.199 0.000 0.659 30 G HN 0.190 nan 8.290 nan 0.000 0.503 31 Y N 1.494 121.659 120.300 -0.225 0.000 2.397 31 Y HA 0.499 5.049 4.550 0.000 0.000 0.335 31 Y C 1.036 176.752 175.900 -0.306 0.000 1.213 31 Y CA 0.599 58.562 58.100 -0.228 0.000 1.391 31 Y CB 1.025 39.405 38.460 -0.134 0.000 1.293 31 Y HN 0.431 nan 8.280 nan 0.000 0.557 32 A N 2.826 125.486 122.820 -0.266 0.000 2.309 32 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 32 A C -1.083 176.276 177.584 -0.374 0.000 1.165 32 A CA -0.567 51.142 52.037 -0.547 0.000 0.821 32 A CB 0.299 18.491 19.000 -1.347 0.000 1.102 32 A HN 0.511 nan 8.150 nan 0.000 0.500 33 V N 1.804 121.654 119.914 -0.106 0.000 2.487 33 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 33 V C -0.178 176.108 176.094 0.320 0.000 1.028 33 V CA -0.765 61.602 62.300 0.112 0.000 0.860 33 V CB 1.321 33.232 31.823 0.147 0.000 0.991 33 V HN 1.013 nan 8.190 nan 0.000 0.427 34 C N 7.394 126.900 119.300 0.343 0.000 2.246 34 C HA 0.610 5.070 4.460 -0.000 0.000 0.329 34 C C 0.105 175.235 174.990 0.232 0.000 1.221 34 C CA -0.578 58.643 59.018 0.339 0.000 1.697 34 C CB -1.354 26.587 27.740 0.335 0.000 2.312 34 C HN 0.806 nan 8.230 nan 0.000 0.509 35 L N 8.150 129.499 121.223 0.210 0.000 2.259 35 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 35 L C 0.870 177.885 176.870 0.242 0.000 1.051 35 L CA -0.122 54.836 54.840 0.196 0.000 0.824 35 L CB -0.063 42.087 42.059 0.150 0.000 1.206 35 L HN 0.727 nan 8.230 nan 0.000 0.429 36 H N 4.630 123.793 119.070 0.154 0.000 2.551 36 H HA 0.346 4.902 4.556 -0.000 0.000 0.358 36 H C -1.359 174.101 175.328 0.220 0.000 1.151 36 H CA -0.195 55.930 56.048 0.127 0.000 1.374 36 H CB 1.383 31.185 29.762 0.066 0.000 1.473 36 H HN 0.577 nan 8.280 nan 0.000 0.574 37 Y N 1.283 121.042 120.300 -0.901 0.000 2.638 37 Y HA 0.254 4.804 4.550 0.000 0.000 0.335 37 Y C -0.007 175.589 175.900 -0.506 0.000 1.155 37 Y CA -0.910 56.842 58.100 -0.580 0.000 1.046 37 Y CB 1.003 39.346 38.460 -0.196 0.000 1.303 37 Y HN 0.727 nan 8.280 nan 0.000 0.460 38 H N 0.708 119.691 119.070 -0.147 0.000 2.311 38 H HA 0.425 4.981 4.556 -0.000 0.000 0.289 38 H C 0.807 176.212 175.328 0.127 0.000 1.022 38 H CA 0.131 56.147 56.048 -0.053 0.000 1.416 38 H CB 0.719 30.519 29.762 0.063 0.000 1.480 38 H HN 0.742 nan 8.280 nan 0.000 0.609 39 R N 0.193 120.703 120.500 0.017 0.000 2.307 39 R HA 0.212 4.552 4.340 -0.000 0.000 0.200 39 R C 0.438 176.763 176.300 0.042 0.000 0.893 39 R CA 0.115 56.182 56.100 -0.056 0.000 1.042 39 R CB 0.827 31.020 30.300 -0.177 0.000 1.059 39 R HN 0.007 nan 8.270 nan 0.000 0.530 40 S N 1.760 117.508 115.700 0.080 0.000 3.697 40 S HA 0.218 4.688 4.470 -0.000 0.000 0.207 40 S C 1.116 175.549 174.600 -0.280 0.000 1.459 40 S CA -0.188 57.985 58.200 -0.045 0.000 1.122 40 S CB 0.763 63.955 63.200 -0.014 0.000 1.311 40 S HN 0.319 nan 8.310 nan 0.000 0.487 41 A N 2.313 124.933 122.820 -0.335 0.000 1.865 41 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 41 A C 2.360 179.682 177.584 -0.436 0.000 1.191 41 A CA 1.743 53.387 52.037 -0.656 0.000 0.623 41 A CB -1.060 17.800 19.000 -0.233 0.000 0.826 41 A HN 0.686 nan 8.150 nan 0.000 0.444 42 A N -0.357 122.326 122.820 -0.229 0.000 1.883 42 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 42 A C 1.903 179.396 177.584 -0.152 0.000 1.186 42 A CA 2.093 54.038 52.037 -0.154 0.000 0.624 42 A CB -0.608 18.335 19.000 -0.095 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 E N -0.069 120.043 120.200 -0.146 0.000 2.077 43 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 43 E C 2.247 178.769 176.600 -0.129 0.000 0.989 43 E CA 1.341 57.675 56.400 -0.110 0.000 0.800 43 E CB -0.422 29.232 29.700 -0.076 0.000 0.746 43 E HN 0.592 nan 8.360 nan 0.000 0.452 44 A N 1.231 123.921 122.820 -0.218 0.000 1.877 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 44 A C 1.865 179.352 177.584 -0.161 0.000 1.186 44 A CA 1.585 53.496 52.037 -0.209 0.000 0.620 44 A CB -0.500 18.253 19.000 -0.412 0.000 0.822 44 A HN 0.150 nan 8.150 nan 0.000 0.443 45 N N 0.411 118.987 118.700 -0.208 0.000 2.244 45 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 45 N C 1.826 177.290 175.510 -0.077 0.000 1.016 45 N CA 1.396 54.373 53.050 -0.121 0.000 0.866 45 N CB -0.483 37.930 38.487 -0.124 0.000 0.980 45 N HN 0.485 nan 8.380 nan 0.000 0.430 46 A N 1.000 123.771 122.820 -0.082 0.000 1.898 46 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 46 A C 2.222 179.776 177.584 -0.049 0.000 1.181 46 A CA 0.786 52.788 52.037 -0.057 0.000 0.620 46 A CB -0.586 18.381 19.000 -0.055 0.000 0.819 46 A HN 0.225 nan 8.150 nan 0.000 0.442 47 L N -0.227 120.964 121.223 -0.054 0.000 2.046 47 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 47 L C 2.531 179.373 176.870 -0.047 0.000 1.077 47 L CA 2.599 57.410 54.840 -0.048 0.000 0.747 47 L CB -0.809 41.227 42.059 -0.038 0.000 0.896 47 L HN 0.322 nan 8.230 nan 0.000 0.432 48 S N -0.742 114.940 115.700 -0.030 0.000 2.368 48 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 48 S C 2.155 176.751 174.600 -0.007 0.000 1.030 48 S CA 1.245 59.442 58.200 -0.004 0.000 0.999 48 S CB -0.487 62.721 63.200 0.012 0.000 0.844 48 S HN 0.673 nan 8.310 nan 0.000 0.459 49 A N 0.390 123.200 122.820 -0.016 0.000 1.902 49 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 49 A C 2.365 179.940 177.584 -0.016 0.000 1.181 49 A CA 2.216 54.248 52.037 -0.009 0.000 0.623 49 A CB -1.489 17.502 19.000 -0.014 0.000 0.818 49 A HN 0.584 nan 8.150 nan 0.000 0.443 50 T N 0.560 115.092 114.554 -0.036 0.000 2.708 50 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 50 T C 1.808 176.463 174.700 -0.075 0.000 1.037 50 T CA 1.523 63.595 62.100 -0.047 0.000 1.146 50 T CB -0.378 68.456 68.868 -0.056 0.000 0.865 50 T HN 0.385 nan 8.240 nan 0.000 0.435 51 L N 1.016 122.155 121.223 -0.140 0.000 2.093 51 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 51 L C 2.563 179.413 176.870 -0.033 0.000 1.085 51 L CA 0.888 55.552 54.840 -0.294 0.000 0.755 51 L CB -0.591 41.169 42.059 -0.498 0.000 0.904 51 L HN 0.202 nan 8.230 nan 0.000 0.435 52 N N 0.381 119.101 118.700 0.034 0.000 2.244 52 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 52 N C 1.853 177.411 175.510 0.080 0.000 1.016 52 N CA 1.367 54.476 53.050 0.099 0.000 0.866 52 N CB -0.022 38.519 38.487 0.091 0.000 0.980 52 N HN 0.296 nan 8.380 nan 0.000 0.430 53 A N 1.121 123.968 122.820 0.045 0.000 1.968 53 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 53 A C 2.212 179.828 177.584 0.052 0.000 1.169 53 A CA 0.809 52.870 52.037 0.040 0.000 0.638 53 A CB -0.199 18.813 19.000 0.021 0.000 0.812 53 A HN 0.185 nan 8.150 nan 0.000 0.446 54 R N -1.674 118.865 120.500 0.063 0.000 2.153 54 R HA 0.119 4.459 4.340 -0.000 0.000 0.218 54 R C 0.500 176.877 176.300 0.127 0.000 1.072 54 R CA 0.803 56.959 56.100 0.094 0.000 0.990 54 R CB 0.077 30.448 30.300 0.118 0.000 0.889 54 R HN 0.341 nan 8.270 nan 0.000 0.452 55 R N 0.193 120.785 120.500 0.154 0.000 2.658 55 R HA 0.210 4.550 4.340 -0.000 0.000 0.287 55 R C -2.922 173.466 176.300 0.146 0.000 1.209 55 R CA -1.676 54.504 56.100 0.133 0.000 1.046 55 R CB 1.734 32.108 30.300 0.123 0.000 1.247 55 R HN -0.162 nan 8.270 nan 0.000 0.405 56 P HA 0.030 nan 4.420 nan 0.000 0.266 56 P C -0.574 176.833 177.300 0.179 0.000 1.195 56 P CA 0.254 63.429 63.100 0.126 0.000 0.768 56 P CB 0.516 32.271 31.700 0.092 0.000 0.838 57 N N 1.315 120.151 118.700 0.227 0.000 2.727 57 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 57 N C 0.053 175.872 175.510 0.515 0.000 1.048 57 N CA 1.185 54.456 53.050 0.368 0.000 0.714 57 N CB -1.504 37.188 38.487 0.341 0.000 0.959 57 N HN 0.341 nan 8.380 nan 0.000 0.544 58 S N -2.201 113.736 115.700 0.396 0.000 2.578 58 S HA 0.688 5.158 4.470 -0.000 0.000 0.231 58 S C 0.276 175.108 174.600 0.386 0.000 0.994 58 S CA 0.226 58.610 58.200 0.307 0.000 0.956 58 S CB 0.799 64.152 63.200 0.255 0.000 0.870 58 S HN 0.842 nan 8.310 nan 0.000 0.494 59 A N 1.321 124.439 122.820 0.497 0.000 2.566 59 A HA 0.757 5.077 4.320 -0.000 0.000 0.297 59 A C -0.880 176.872 177.584 0.280 0.000 1.059 59 A CA -0.971 51.311 52.037 0.409 0.000 0.691 59 A CB 0.924 20.044 19.000 0.200 0.000 1.282 59 A HN 0.902 nan 8.150 nan 0.000 0.401 60 I N -1.084 119.618 120.570 0.219 0.000 3.174 60 I HA 0.955 5.125 4.170 -0.000 0.000 0.313 60 I C -0.271 175.884 176.117 0.063 0.000 1.155 60 I CA -0.750 60.534 61.300 -0.027 0.000 0.977 60 I CB 2.537 40.299 38.000 -0.397 0.000 1.248 60 I HN 0.699 nan 8.210 nan 0.000 0.453 61 T N 0.677 115.262 114.554 0.051 0.000 2.887 61 T HA 0.845 5.195 4.350 -0.000 0.000 0.288 61 T C -0.783 174.001 174.700 0.140 0.000 1.021 61 T CA -0.670 61.526 62.100 0.160 0.000 1.000 61 T CB 1.820 70.821 68.868 0.221 0.000 1.034 61 T HN 0.611 nan 8.240 nan 0.000 0.467 62 V N 2.183 122.178 119.914 0.134 0.000 2.888 62 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 62 V C -0.797 175.136 176.094 -0.267 0.000 1.114 62 V CA -0.920 61.382 62.300 0.003 0.000 0.940 62 V CB 1.973 33.821 31.823 0.041 0.000 1.021 62 V HN 0.994 nan 8.190 nan 0.000 0.426 63 Q N 2.185 121.742 119.800 -0.405 0.000 2.282 63 Q HA 0.847 5.187 4.340 -0.000 0.000 0.260 63 Q C -0.873 174.999 176.000 -0.214 0.000 0.964 63 Q CA -0.405 54.975 55.803 -0.705 0.000 0.880 63 Q CB 2.051 30.394 28.738 -0.658 0.000 1.286 63 Q HN 1.096 nan 8.270 nan 0.000 0.445 64 A N 3.222 125.986 122.820 -0.094 0.000 2.565 64 A HA 0.307 4.627 4.320 -0.000 0.000 0.298 64 A C -1.641 175.997 177.584 0.090 0.000 1.062 64 A CA -0.752 51.330 52.037 0.076 0.000 0.723 64 A CB 1.333 20.400 19.000 0.113 0.000 1.282 64 A HN 0.673 nan 8.150 nan 0.000 0.400 65 D N 1.969 122.342 120.400 -0.044 0.000 2.295 65 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 65 D C 0.428 176.639 176.300 -0.149 0.000 1.154 65 D CA -0.093 53.692 54.000 -0.359 0.000 0.857 65 D CB 0.767 41.464 40.800 -0.171 0.000 1.117 65 D HN 0.389 nan 8.370 nan 0.000 0.468 66 L N 2.479 123.612 121.223 -0.150 0.000 2.628 66 L HA 0.119 4.459 4.340 -0.000 0.000 0.229 66 L C 1.160 178.041 176.870 0.018 0.000 1.137 66 L CA -0.237 54.584 54.840 -0.031 0.000 0.909 66 L CB -0.077 41.963 42.059 -0.032 0.000 1.137 66 L HN 0.275 nan 8.230 nan 0.000 0.470 67 S N 0.590 116.288 115.700 -0.003 0.000 2.572 67 S HA -0.012 4.457 4.470 -0.000 0.000 0.279 67 S C 0.694 175.352 174.600 0.096 0.000 1.341 67 S CA -0.419 57.819 58.200 0.063 0.000 1.043 67 S CB 0.553 63.793 63.200 0.067 0.000 0.887 67 S HN 0.313 nan 8.310 nan 0.000 0.516 68 N N 2.803 121.579 118.700 0.126 0.000 3.193 68 N HA 0.175 4.915 4.740 -0.000 0.000 0.312 68 N C -0.598 174.983 175.510 0.118 0.000 1.261 68 N CA -0.138 52.999 53.050 0.145 0.000 1.208 68 N CB -0.796 37.779 38.487 0.145 0.000 1.471 68 N HN 0.502 nan 8.380 nan 0.000 0.548 69 V N -1.872 118.102 119.914 0.100 0.000 3.078 69 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 69 V C 0.025 176.159 176.094 0.068 0.000 1.138 69 V CA -1.576 60.772 62.300 0.080 0.000 1.007 69 V CB 1.186 33.053 31.823 0.074 0.000 1.045 69 V HN 0.205 nan 8.190 nan 0.000 0.432 70 A N 2.085 124.939 122.820 0.056 0.000 2.354 70 A HA 0.790 5.110 4.320 -0.000 0.000 0.269 70 A C 0.515 178.123 177.584 0.040 0.000 1.109 70 A CA 0.285 52.348 52.037 0.044 0.000 0.800 70 A CB 0.280 19.302 19.000 0.037 0.000 1.045 70 A HN 1.633 nan 8.150 nan 0.000 0.489 71 T N -0.599 113.975 114.554 0.034 0.000 2.918 71 T HA 0.722 5.072 4.350 -0.000 0.000 0.286 71 T C -0.017 174.699 174.700 0.026 0.000 1.026 71 T CA -0.116 62.005 62.100 0.034 0.000 1.031 71 T CB 1.601 70.490 68.868 0.035 0.000 1.046 71 T HN 1.402 nan 8.240 nan 0.000 0.479 72 A N 3.542 126.378 122.820 0.027 0.000 2.409 72 A HA 0.614 4.934 4.320 -0.000 0.000 0.267 72 A C -1.253 176.342 177.584 0.018 0.000 1.127 72 A CA -1.210 50.840 52.037 0.022 0.000 0.795 72 A CB -0.975 18.038 19.000 0.022 0.000 1.061 72 A HN 0.848 nan 8.150 nan 0.000 0.502 81 A N 3.319 126.144 122.820 0.007 0.000 2.507 81 A HA 0.510 4.830 4.320 -0.000 0.000 0.235 81 A C -2.602 174.988 177.584 0.010 0.000 1.070 81 A CA -0.243 51.799 52.037 0.009 0.000 0.768 81 A CB -0.805 18.200 19.000 0.009 0.000 1.011 81 A HN 0.275 nan 8.150 nan 0.000 0.502 82 P HA 0.286 nan 4.420 nan 0.000 0.271 82 P C -0.830 176.477 177.300 0.013 0.000 1.218 82 P CA -0.251 62.858 63.100 0.015 0.000 0.780 82 P CB 0.587 32.299 31.700 0.019 0.000 0.901 83 V N 2.823 122.744 119.914 0.012 0.000 2.432 83 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 83 V C 1.050 177.150 176.094 0.010 0.000 1.046 83 V CA -0.309 61.993 62.300 0.004 0.000 0.945 83 V CB 0.403 32.224 31.823 -0.004 0.000 0.992 83 V HN 0.715 nan 8.190 nan 0.000 0.471 84 T N 2.546 117.105 114.554 0.007 0.000 2.828 84 T HA 0.264 4.614 4.350 -0.000 0.000 0.290 84 T C 1.053 175.756 174.700 0.005 0.000 1.019 84 T CA -0.418 61.692 62.100 0.016 0.000 1.031 84 T CB 0.998 69.876 68.868 0.017 0.000 1.001 84 T HN 0.372 nan 8.240 nan 0.000 0.531 85 L N 1.070 122.319 121.223 0.044 0.000 2.042 85 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 85 L C 2.092 178.955 176.870 -0.012 0.000 1.076 85 L CA 1.745 56.633 54.840 0.080 0.000 0.749 85 L CB -1.512 40.686 42.059 0.232 0.000 0.893 85 L HN 0.810 nan 8.230 nan 0.000 0.432 86 F N 0.271 119.958 119.950 -0.437 0.000 2.095 86 F HA -0.246 4.281 4.527 0.000 0.000 0.298 86 F C 2.306 177.919 175.800 -0.312 0.000 1.104 86 F CA 2.318 59.870 58.000 -0.747 0.000 1.232 86 F CB -1.011 37.316 39.000 -1.121 0.000 0.987 86 F HN 0.102 nan 8.300 nan 0.000 0.475 87 T N 1.108 115.444 114.554 -0.362 0.000 2.720 87 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 87 T C 2.083 176.619 174.700 -0.273 0.000 1.037 87 T CA 1.689 63.577 62.100 -0.353 0.000 1.144 87 T CB -0.263 68.522 68.868 -0.137 0.000 0.864 87 T HN 0.284 nan 8.240 nan 0.000 0.444 88 R N 0.078 120.479 120.500 -0.166 0.000 2.096 88 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 88 R C 2.752 178.983 176.300 -0.115 0.000 1.127 88 R CA 1.268 57.308 56.100 -0.101 0.000 0.968 88 R CB -0.773 29.502 30.300 -0.042 0.000 0.861 88 R HN 0.399 nan 8.270 nan 0.000 0.440 89 C N 0.104 119.318 119.300 -0.144 0.000 2.453 89 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 89 C C 2.961 177.847 174.990 -0.174 0.000 1.262 89 C CA 0.738 59.692 59.018 -0.106 0.000 1.718 89 C CB -0.897 26.853 27.740 0.016 0.000 2.031 89 C HN 0.578 nan 8.230 nan 0.000 0.480 90 A N 0.445 123.036 122.820 -0.382 0.000 1.933 90 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 90 A C 1.987 179.464 177.584 -0.179 0.000 1.175 90 A CA 1.750 53.572 52.037 -0.358 0.000 0.628 90 A CB -0.594 18.036 19.000 -0.617 0.000 0.814 90 A HN 0.714 nan 8.150 nan 0.000 0.444 91 E N -0.250 119.853 120.200 -0.161 0.000 2.110 91 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 91 E C 1.922 178.510 176.600 -0.021 0.000 0.988 91 E CA 0.904 57.257 56.400 -0.078 0.000 0.804 91 E CB -0.230 29.427 29.700 -0.072 0.000 0.745 91 E HN 0.614 nan 8.360 nan 0.000 0.458 92 L N 0.318 121.531 121.223 -0.017 0.000 2.017 92 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 92 L C 2.447 179.369 176.870 0.086 0.000 1.073 92 L CA 0.990 55.850 54.840 0.033 0.000 0.745 92 L CB -0.463 41.605 42.059 0.014 0.000 0.894 92 L HN 0.108 nan 8.230 nan 0.000 0.432 93 V N 0.031 120.000 119.914 0.091 0.000 2.358 93 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 93 V C 2.730 178.966 176.094 0.237 0.000 1.047 93 V CA 1.621 64.032 62.300 0.185 0.000 1.035 93 V CB -0.742 31.180 31.823 0.165 0.000 0.658 93 V HN 0.466 nan 8.190 nan 0.000 0.452 94 A N 0.039 122.933 122.820 0.123 0.000 1.972 94 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 94 A C 2.401 180.074 177.584 0.148 0.000 1.169 94 A CA 1.911 54.021 52.037 0.122 0.000 0.635 94 A CB -0.645 18.367 19.000 0.020 0.000 0.810 94 A HN 0.568 nan 8.150 nan 0.000 0.446 95 A N -1.038 121.846 122.820 0.107 0.000 1.933 95 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 95 A C 2.264 179.904 177.584 0.093 0.000 1.175 95 A CA 1.666 53.746 52.037 0.072 0.000 0.628 95 A CB -1.172 17.852 19.000 0.039 0.000 0.814 95 A HN 0.602 nan 8.150 nan 0.000 0.444 96 C N -2.371 117.031 119.300 0.170 0.000 2.446 96 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 96 C C 2.470 177.553 174.990 0.154 0.000 1.275 96 C CA 0.825 59.971 59.018 0.214 0.000 1.727 96 C CB -1.589 26.272 27.740 0.202 0.000 2.010 96 C HN 0.712 nan 8.230 nan 0.000 0.486 97 Y N 0.943 121.322 120.300 0.132 0.000 2.263 97 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 97 Y C 2.808 178.753 175.900 0.075 0.000 1.130 97 Y CA 1.803 59.966 58.100 0.104 0.000 1.179 97 Y CB -0.896 37.598 38.460 0.058 0.000 0.998 97 Y HN 0.237 nan 8.280 nan 0.000 0.532 98 T N -1.605 113.063 114.554 0.189 0.000 2.746 98 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 98 T C 1.504 176.222 174.700 0.029 0.000 1.039 98 T CA 2.072 64.227 62.100 0.092 0.000 1.142 98 T CB -0.351 68.554 68.868 0.062 0.000 0.866 98 T HN 0.464 nan 8.240 nan 0.000 0.444 99 H N -1.453 117.542 119.070 -0.125 0.000 2.399 99 H HA 0.085 4.641 4.556 -0.000 0.000 0.300 99 H C 1.359 176.502 175.328 -0.308 0.000 1.048 99 H CA 1.052 56.898 56.048 -0.338 0.000 1.370 99 H CB 0.235 29.587 29.762 -0.685 0.000 1.428 99 H HN 0.293 nan 8.280 nan 0.000 0.534 100 W N -0.547 120.810 121.300 0.095 0.000 2.871 100 W HA 0.388 5.048 4.660 -0.000 0.000 0.340 100 W C 1.028 177.522 176.519 -0.042 0.000 1.058 100 W CA 0.784 58.138 57.345 0.015 0.000 1.633 100 W CB 0.232 29.723 29.460 0.052 0.000 1.067 100 W HN 0.468 nan 8.180 nan 0.000 0.554 101 G N 2.396 111.286 108.800 0.150 0.000 2.143 101 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 101 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 101 G C 0.238 175.113 174.900 -0.042 0.000 0.991 101 G CA 0.681 45.846 45.100 0.108 0.000 0.689 101 G HN 0.366 nan 8.290 nan 0.000 0.522 102 R N -2.596 117.702 120.500 -0.337 0.000 2.728 102 R HA 0.676 5.016 4.340 -0.000 0.000 0.274 102 R C -1.565 174.317 176.300 -0.697 0.000 1.032 102 R CA -0.481 55.235 56.100 -0.640 0.000 0.866 102 R CB 0.868 31.053 30.300 -0.191 0.000 1.263 102 R HN 0.703 nan 8.270 nan 0.000 0.475 103 C N 1.846 120.819 119.300 -0.546 0.000 2.892 103 C HA 0.349 4.809 4.460 -0.000 0.000 0.360 103 C C -0.042 175.023 174.990 0.124 0.000 1.054 103 C CA -0.420 58.519 59.018 -0.132 0.000 1.326 103 C CB 0.611 28.311 27.740 -0.066 0.000 1.806 103 C HN 0.958 nan 8.230 nan 0.000 0.490 104 D N 1.904 122.451 120.400 0.245 0.000 2.277 104 D HA 0.102 4.742 4.640 -0.000 0.000 0.209 104 D C 0.330 176.982 176.300 0.587 0.000 0.970 104 D CA 0.973 55.186 54.000 0.355 0.000 0.874 104 D CB 0.825 41.688 40.800 0.104 0.000 0.982 104 D HN 0.366 nan 8.370 nan 0.000 0.504 105 V N 1.740 121.928 119.914 0.457 0.000 2.709 105 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 105 V C -0.975 175.227 176.094 0.179 0.000 1.062 105 V CA -0.894 61.552 62.300 0.243 0.000 0.901 105 V CB 2.760 34.586 31.823 0.005 0.000 1.003 105 V HN -0.024 nan 8.190 nan 0.000 0.425 106 L N 6.214 127.401 121.223 -0.060 0.000 2.356 106 L HA 0.796 5.136 4.340 -0.000 0.000 0.277 106 L C -0.951 175.846 176.870 -0.121 0.000 0.996 106 L CA -0.122 54.658 54.840 -0.099 0.000 0.822 106 L CB 1.997 43.880 42.059 -0.293 0.000 1.256 106 L HN 0.413 nan 8.230 nan 0.000 0.413 107 V N 4.994 124.874 119.914 -0.057 0.000 2.350 107 V HA 0.447 4.567 4.120 -0.000 0.000 0.285 107 V C -0.228 175.848 176.094 -0.029 0.000 1.014 107 V CA -0.697 61.573 62.300 -0.051 0.000 0.831 107 V CB 1.233 33.033 31.823 -0.038 0.000 1.000 107 V HN 0.726 nan 8.190 nan 0.000 0.433 108 N N 3.937 122.613 118.700 -0.040 0.000 2.555 108 N HA 0.105 4.845 4.740 -0.000 0.000 0.244 108 N C 0.714 176.223 175.510 -0.003 0.000 1.114 108 N CA 0.153 53.188 53.050 -0.025 0.000 0.963 108 N CB 0.853 39.319 38.487 -0.036 0.000 1.276 108 N HN 0.800 nan 8.380 nan 0.000 0.510 109 N N 1.293 120.006 118.700 0.022 0.000 2.463 109 N HA 0.065 4.805 4.740 -0.000 0.000 0.183 109 N C 0.256 175.808 175.510 0.071 0.000 1.064 109 N CA -0.200 52.875 53.050 0.042 0.000 0.879 109 N CB 0.301 38.818 38.487 0.049 0.000 1.148 109 N HN 0.378 nan 8.380 nan 0.000 0.451 110 A N 0.316 123.193 122.820 0.094 0.000 2.561 110 A HA 0.385 4.705 4.320 -0.000 0.000 0.234 110 A C 0.046 177.698 177.584 0.114 0.000 1.055 110 A CA 0.549 52.667 52.037 0.136 0.000 0.756 110 A CB -0.114 18.988 19.000 0.170 0.000 0.986 110 A HN 0.314 nan 8.150 nan 0.000 0.505 111 S N 1.072 116.858 115.700 0.143 0.000 2.582 111 S HA 0.509 4.979 4.470 -0.000 0.000 0.287 111 S C -0.478 174.242 174.600 0.200 0.000 1.146 111 S CA -0.057 58.236 58.200 0.156 0.000 0.941 111 S CB 0.516 63.810 63.200 0.156 0.000 1.115 111 S HN 1.730 nan 8.310 nan 0.000 0.458 112 S N 3.388 119.207 115.700 0.199 0.000 2.616 112 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 112 S C -0.744 173.983 174.600 0.211 0.000 1.234 112 S CA -0.630 57.702 58.200 0.219 0.000 1.028 112 S CB 1.080 64.413 63.200 0.221 0.000 0.988 112 S HN 1.089 nan 8.310 nan 0.000 0.522 113 F N 2.877 122.810 119.950 -0.028 0.000 2.915 113 F HA 0.554 5.081 4.527 0.000 0.000 0.350 113 F C -1.810 174.013 175.800 0.038 0.000 1.248 113 F CA -0.701 57.208 58.000 -0.153 0.000 1.084 113 F CB 0.666 39.524 39.000 -0.236 0.000 1.391 113 F HN 0.805 nan 8.300 nan 0.000 0.548 114 Y N 3.177 123.299 120.300 -0.296 0.000 2.656 114 Y HA 0.807 5.357 4.550 -0.000 0.000 0.334 114 Y C -3.236 172.320 175.900 -0.572 0.000 1.179 114 Y CA -3.339 54.550 58.100 -0.351 0.000 1.050 114 Y CB 0.354 38.715 38.460 -0.164 0.000 1.308 114 Y HN 0.231 nan 8.280 nan 0.000 0.456 115 P HA 0.227 nan 4.420 nan 0.000 0.271 115 P C -0.431 176.686 177.300 -0.306 0.000 1.216 115 P CA -0.076 62.530 63.100 -0.823 0.000 0.776 115 P CB 0.704 32.038 31.700 -0.611 0.000 0.881 116 T N -0.326 114.058 114.554 -0.283 0.000 3.305 116 T HA 0.414 4.764 4.350 -0.000 0.000 0.348 116 T C -2.752 171.887 174.700 -0.101 0.000 1.394 116 T CA -2.211 59.821 62.100 -0.113 0.000 1.549 116 T CB -0.186 68.643 68.868 -0.064 0.000 0.962 116 T HN 0.082 nan 8.240 nan 0.000 0.609 117 P HA 0.290 nan 4.420 nan 0.000 0.269 117 P C 0.625 177.906 177.300 -0.032 0.000 1.209 117 P CA -0.569 62.489 63.100 -0.070 0.000 0.776 117 P CB 0.917 32.577 31.700 -0.066 0.000 0.876 118 L N 0.711 121.923 121.223 -0.018 0.000 2.446 118 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 118 L C 0.962 177.830 176.870 -0.004 0.000 1.116 118 L CA 0.521 55.358 54.840 -0.004 0.000 0.844 118 L CB -0.209 41.852 42.059 0.004 0.000 0.970 118 L HN 0.302 nan 8.230 nan 0.000 0.457 134 E N 1.678 121.888 120.200 0.017 0.000 2.358 134 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 134 E C 1.567 178.182 176.600 0.024 0.000 1.010 134 E CA 1.057 57.470 56.400 0.022 0.000 0.856 134 E CB 0.175 29.885 29.700 0.017 0.000 0.795 134 E HN 0.402 nan 8.360 nan 0.000 0.504 135 A N 0.710 123.539 122.820 0.016 0.000 1.898 135 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 135 A C 2.180 179.788 177.584 0.039 0.000 1.181 135 A CA 1.514 53.559 52.037 0.013 0.000 0.620 135 A CB -0.288 18.709 19.000 -0.004 0.000 0.819 135 A HN 0.191 nan 8.150 nan 0.000 0.442 136 M N -0.801 118.823 119.600 0.040 0.000 2.156 136 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 136 M C 1.727 178.070 176.300 0.073 0.000 1.067 136 M CA 1.764 57.097 55.300 0.056 0.000 1.131 136 M CB -0.296 32.329 32.600 0.042 0.000 1.368 136 M HN 0.345 nan 8.290 nan 0.000 0.416 137 E N -0.658 119.579 120.200 0.061 0.000 2.106 137 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 137 E C 1.936 178.588 176.600 0.087 0.000 0.984 137 E CA 1.898 58.339 56.400 0.068 0.000 0.806 137 E CB -0.311 29.420 29.700 0.051 0.000 0.750 137 E HN 0.716 nan 8.360 nan 0.000 0.458 138 T N -2.581 112.025 114.554 0.087 0.000 3.014 138 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 138 T C 1.982 176.777 174.700 0.158 0.000 1.078 138 T CA 0.696 62.860 62.100 0.107 0.000 1.135 138 T CB -0.088 68.830 68.868 0.084 0.000 0.895 138 T HN 0.113 nan 8.240 nan 0.000 0.480 139 A N 1.954 124.879 122.820 0.175 0.000 1.877 139 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 139 A C 2.603 180.303 177.584 0.193 0.000 1.186 139 A CA 2.100 54.301 52.037 0.275 0.000 0.620 139 A CB -1.548 17.625 19.000 0.287 0.000 0.822 139 A HN 0.501 nan 8.150 nan 0.000 0.443 140 T N 0.320 114.976 114.554 0.171 0.000 2.684 140 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 140 T C 2.206 177.064 174.700 0.264 0.000 1.036 140 T CA 1.857 64.093 62.100 0.226 0.000 1.148 140 T CB -0.471 68.517 68.868 0.201 0.000 0.863 140 T HN 0.596 nan 8.240 nan 0.000 0.436 141 A N 1.089 124.024 122.820 0.191 0.000 1.930 141 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 141 A C 2.098 179.786 177.584 0.172 0.000 1.175 141 A CA 1.946 54.087 52.037 0.173 0.000 0.627 141 A CB -0.646 18.431 19.000 0.128 0.000 0.815 141 A HN 0.500 nan 8.150 nan 0.000 0.443 142 D N -0.202 120.300 120.400 0.171 0.000 2.091 142 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 142 D C 1.861 178.234 176.300 0.121 0.000 0.980 142 D CA 1.174 55.275 54.000 0.168 0.000 0.831 142 D CB -0.195 40.756 40.800 0.251 0.000 0.987 142 D HN 0.363 nan 8.370 nan 0.000 0.460 143 L N -0.733 120.522 121.223 0.052 0.000 2.056 143 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 143 L C 2.253 179.066 176.870 -0.095 0.000 1.078 143 L CA 0.669 55.455 54.840 -0.089 0.000 0.749 143 L CB -0.373 41.534 42.059 -0.253 0.000 0.901 143 L HN 0.055 nan 8.230 nan 0.000 0.433 144 F N 0.100 120.058 119.950 0.013 0.000 2.206 144 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 144 F C 2.382 178.180 175.800 -0.004 0.000 1.090 144 F CA 1.150 59.145 58.000 -0.008 0.000 1.323 144 F CB -1.040 37.952 39.000 -0.014 0.000 1.028 144 F HN -0.019 nan 8.300 nan 0.000 0.492 145 G N -0.553 108.373 108.800 0.210 0.000 2.414 145 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 145 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 145 G C 1.838 176.798 174.900 0.100 0.000 1.188 145 G CA 1.212 46.398 45.100 0.143 0.000 0.783 145 G HN 0.427 nan 8.290 nan 0.000 0.537 146 S N 0.924 116.675 115.700 0.085 0.000 2.368 146 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 146 S C 2.015 176.646 174.600 0.050 0.000 1.029 146 S CA 1.407 59.647 58.200 0.067 0.000 0.988 146 S CB -0.404 62.850 63.200 0.090 0.000 0.838 146 S HN 0.351 nan 8.310 nan 0.000 0.462 147 N N 1.497 120.218 118.700 0.036 0.000 2.416 147 N HA 0.270 5.010 4.740 -0.000 0.000 0.177 147 N C 1.343 176.852 175.510 -0.002 0.000 1.036 147 N CA 1.117 54.164 53.050 -0.005 0.000 0.901 147 N CB 0.165 38.604 38.487 -0.081 0.000 0.976 147 N HN 0.660 nan 8.380 nan 0.000 0.444 148 A N 0.094 122.941 122.820 0.045 0.000 1.786 148 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 148 A C 1.674 179.267 177.584 0.014 0.000 1.787 148 A CA -0.167 51.898 52.037 0.047 0.000 1.125 148 A CB -0.002 19.073 19.000 0.125 0.000 1.082 148 A HN -0.050 nan 8.150 nan 0.000 0.534 149 I N 1.406 121.981 120.570 0.009 0.000 2.179 149 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 149 I C 2.890 178.953 176.117 -0.089 0.000 1.088 149 I CA 1.892 63.121 61.300 -0.117 0.000 1.357 149 I CB -1.719 36.237 38.000 -0.072 0.000 1.051 149 I HN 0.366 nan 8.210 nan 0.000 0.409 150 A N 1.707 124.562 122.820 0.059 0.000 1.877 150 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 150 A C 0.261 177.893 177.584 0.079 0.000 1.186 150 A CA 1.641 53.755 52.037 0.127 0.000 0.620 150 A CB -2.038 17.011 19.000 0.082 0.000 0.822 150 A HN 0.281 nan 8.150 nan 0.000 0.443 151 P HA -0.217 nan 4.420 nan 0.000 0.216 151 P C 1.474 178.782 177.300 0.013 0.000 1.153 151 P CA 1.496 64.602 63.100 0.010 0.000 0.858 151 P CB -0.216 31.485 31.700 0.001 0.000 0.789 152 Y N -0.496 119.729 120.300 -0.126 0.000 2.097 152 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 152 Y C 2.033 177.904 175.900 -0.048 0.000 1.152 152 Y CA 1.651 59.649 58.100 -0.170 0.000 1.136 152 Y CB -1.126 37.125 38.460 -0.349 0.000 0.975 152 Y HN -0.195 nan 8.280 nan 0.000 0.498 153 F N -0.049 119.896 119.950 -0.008 0.000 2.186 153 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 153 F C 2.294 178.070 175.800 -0.041 0.000 1.090 153 F CA 1.102 59.108 58.000 0.009 0.000 1.307 153 F CB -1.170 37.996 39.000 0.276 0.000 1.019 153 F HN 0.098 nan 8.300 nan 0.000 0.489 154 L N -0.541 120.766 121.223 0.141 0.000 2.046 154 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 154 L C 2.441 179.337 176.870 0.043 0.000 1.077 154 L CA 1.195 56.075 54.840 0.067 0.000 0.747 154 L CB -0.580 41.498 42.059 0.031 0.000 0.896 154 L HN 0.090 nan 8.230 nan 0.000 0.432 155 I N -0.256 120.292 120.570 -0.037 0.000 2.179 155 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 155 I C 2.667 178.753 176.117 -0.051 0.000 1.088 155 I CA 1.359 62.620 61.300 -0.065 0.000 1.357 155 I CB -0.333 37.599 38.000 -0.114 0.000 1.051 155 I HN 0.262 nan 8.210 nan 0.000 0.409 156 K N 1.337 121.620 120.400 -0.194 0.000 2.044 156 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 156 K C 2.175 178.596 176.600 -0.299 0.000 1.049 156 K CA 1.836 57.947 56.287 -0.294 0.000 0.927 156 K CB -0.151 32.127 32.500 -0.370 0.000 0.713 156 K HN 0.305 nan 8.250 nan 0.000 0.443 157 A N 0.381 123.141 122.820 -0.099 0.000 1.898 157 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 157 A C 2.013 179.620 177.584 0.038 0.000 1.181 157 A CA 1.303 53.302 52.037 -0.064 0.000 0.620 157 A CB -0.787 18.176 19.000 -0.063 0.000 0.819 157 A HN 0.526 nan 8.150 nan 0.000 0.442 158 F N 1.065 120.992 119.950 -0.039 0.000 2.102 158 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 158 F C 2.493 178.286 175.800 -0.011 0.000 1.105 158 F CA 1.277 59.292 58.000 0.024 0.000 1.239 158 F CB -0.423 38.594 39.000 0.028 0.000 0.991 158 F HN 0.240 nan 8.300 nan 0.000 0.474 159 A N -0.620 122.351 122.820 0.251 0.000 1.933 159 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 159 A C 2.071 179.719 177.584 0.106 0.000 1.175 159 A CA 1.849 53.974 52.037 0.148 0.000 0.628 159 A CB -1.437 17.642 19.000 0.131 0.000 0.814 159 A HN 0.675 nan 8.150 nan 0.000 0.444 160 H N -1.341 117.709 119.070 -0.032 0.000 2.421 160 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 160 H C 2.170 177.413 175.328 -0.142 0.000 1.087 160 H CA 0.802 56.812 56.048 -0.064 0.000 1.330 160 H CB 0.184 29.930 29.762 -0.027 0.000 1.388 160 H HN 0.234 nan 8.280 nan 0.000 0.526 161 R N 0.503 120.947 120.500 -0.093 0.000 2.148 161 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 161 R C 2.288 178.453 176.300 -0.224 0.000 1.088 161 R CA 0.357 56.270 56.100 -0.312 0.000 0.985 161 R CB -0.576 29.351 30.300 -0.623 0.000 0.880 161 R HN 0.214 nan 8.270 nan 0.000 0.451 162 V N 0.883 120.666 119.914 -0.219 0.000 2.346 162 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 162 V C 2.453 178.475 176.094 -0.119 0.000 1.037 162 V CA 1.672 63.829 62.300 -0.239 0.000 1.029 162 V CB -0.788 30.719 31.823 -0.527 0.000 0.663 162 V HN 0.253 nan 8.190 nan 0.000 0.454 163 A N 0.670 123.435 122.820 -0.091 0.000 1.933 163 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 163 A C 2.277 179.823 177.584 -0.063 0.000 1.175 163 A CA 1.862 53.863 52.037 -0.060 0.000 0.628 163 A CB -1.046 17.924 19.000 -0.050 0.000 0.814 163 A HN 0.554 nan 8.150 nan 0.000 0.444 164 G N -1.352 107.400 108.800 -0.079 0.000 2.744 164 G HA2 0.220 4.180 3.960 -0.000 0.000 0.211 164 G HA3 0.220 4.180 3.960 -0.000 0.000 0.211 164 G C 0.511 175.381 174.900 -0.051 0.000 1.143 164 G CA 0.843 45.896 45.100 -0.078 0.000 0.788 164 G HN 0.387 nan 8.290 nan 0.000 0.534 165 T N 2.717 117.256 114.554 -0.025 0.000 2.771 165 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 165 T C -2.460 172.247 174.700 0.011 0.000 0.954 165 T CA -1.002 61.116 62.100 0.031 0.000 1.045 165 T CB 1.916 70.848 68.868 0.107 0.000 0.917 165 T HN -0.102 nan 8.240 nan 0.000 0.484 166 P HA 0.137 nan 4.420 nan 0.000 0.265 166 P C 0.592 177.873 177.300 -0.030 0.000 1.193 166 P CA -0.140 62.903 63.100 -0.095 0.000 0.765 166 P CB 0.409 31.943 31.700 -0.277 0.000 0.823 167 A N 5.414 128.228 122.820 -0.010 0.000 1.958 167 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 167 A C 1.775 179.398 177.584 0.065 0.000 1.178 167 A CA 1.696 53.756 52.037 0.037 0.000 0.642 167 A CB -0.940 18.075 19.000 0.025 0.000 0.816 167 A HN 0.605 nan 8.150 nan 0.000 0.453 168 K N -1.233 119.191 120.400 0.039 0.000 2.362 168 K HA -0.144 4.176 4.320 -0.000 0.000 0.200 168 K C 1.017 177.784 176.600 0.277 0.000 1.046 168 K CA 1.493 57.845 56.287 0.108 0.000 0.952 168 K CB -0.419 32.121 32.500 0.067 0.000 0.753 168 K HN 0.600 nan 8.250 nan 0.000 0.466 169 H N 0.539 119.635 119.070 0.044 0.000 2.654 169 H HA 0.260 4.816 4.556 -0.000 0.000 0.264 169 H C 0.262 175.633 175.328 0.072 0.000 0.954 169 H CA -0.341 55.737 56.048 0.050 0.000 1.199 169 H CB 0.252 30.046 29.762 0.054 0.000 1.446 169 H HN 0.048 nan 8.280 nan 0.000 0.516 170 R N 0.554 121.187 120.500 0.221 0.000 2.734 170 R HA 0.237 4.577 4.340 -0.000 0.000 0.266 170 R C 0.865 177.235 176.300 0.116 0.000 1.044 170 R CA 0.308 56.552 56.100 0.239 0.000 1.128 170 R CB 0.406 30.878 30.300 0.286 0.000 1.010 170 R HN 0.254 nan 8.270 nan 0.000 0.461 171 G N -0.328 108.467 108.800 -0.009 0.000 2.667 171 G HA2 0.056 4.016 3.960 -0.000 0.000 0.250 171 G HA3 0.056 4.016 3.960 -0.000 0.000 0.250 171 G C 0.627 175.347 174.900 -0.301 0.000 1.212 171 G CA -0.294 44.618 45.100 -0.314 0.000 0.874 171 G HN 0.697 nan 8.290 nan 0.000 0.561 172 T N -2.615 111.792 114.554 -0.244 0.000 3.092 172 T HA 0.204 4.554 4.350 -0.000 0.000 0.258 172 T C 0.564 175.193 174.700 -0.118 0.000 1.031 172 T CA -0.263 61.763 62.100 -0.123 0.000 0.925 172 T CB 0.109 68.935 68.868 -0.069 0.000 1.036 172 T HN 0.405 nan 8.240 nan 0.000 0.544 173 N N 0.616 119.181 118.700 -0.225 0.000 2.700 173 N HA 0.219 4.959 4.740 -0.000 0.000 0.242 173 N C -1.895 173.572 175.510 -0.071 0.000 1.541 173 N CA -0.557 52.433 53.050 -0.101 0.000 0.764 173 N CB 0.055 38.502 38.487 -0.067 0.000 1.319 173 N HN 0.208 nan 8.380 nan 0.000 0.518 174 Y N 0.503 120.878 120.300 0.125 0.000 2.335 174 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 174 Y C 0.857 176.838 175.900 0.136 0.000 1.094 174 Y CA -0.112 58.113 58.100 0.209 0.000 1.253 174 Y CB 1.396 40.020 38.460 0.272 0.000 1.203 174 Y HN 0.239 nan 8.280 nan 0.000 0.508 175 S N 4.498 120.360 115.700 0.271 0.000 2.603 175 S HA 0.661 5.131 4.470 -0.000 0.000 0.274 175 S C -1.357 173.197 174.600 -0.076 0.000 1.168 175 S CA -0.623 57.619 58.200 0.069 0.000 0.963 175 S CB 0.319 63.539 63.200 0.034 0.000 1.078 175 S HN 0.548 nan 8.310 nan 0.000 0.477 176 I N 5.201 125.678 120.570 -0.155 0.000 2.406 176 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 176 I C -0.784 175.252 176.117 -0.136 0.000 0.999 176 I CA -0.815 60.340 61.300 -0.241 0.000 1.124 176 I CB 1.639 39.433 38.000 -0.345 0.000 1.289 176 I HN 0.501 nan 8.210 nan 0.000 0.441 177 I N 5.675 126.175 120.570 -0.116 0.000 2.389 177 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 177 I C -0.518 175.561 176.117 -0.063 0.000 0.999 177 I CA -0.649 60.608 61.300 -0.072 0.000 1.129 177 I CB 1.486 39.453 38.000 -0.055 0.000 1.288 177 I HN 0.505 nan 8.210 nan 0.000 0.444 178 N N 6.970 125.640 118.700 -0.050 0.000 2.419 178 N HA 0.378 5.118 4.740 -0.000 0.000 0.277 178 N C -0.387 175.107 175.510 -0.027 0.000 1.006 178 N CA -0.639 52.386 53.050 -0.040 0.000 0.923 178 N CB 1.922 40.385 38.487 -0.041 0.000 1.140 178 N HN 0.360 nan 8.380 nan 0.000 0.488 179 M N 2.734 122.322 119.600 -0.019 0.000 2.193 179 M HA 0.147 4.627 4.480 -0.000 0.000 0.342 179 M C 0.620 176.908 176.300 -0.019 0.000 1.413 179 M CA -0.463 54.831 55.300 -0.011 0.000 1.191 179 M CB -0.288 32.314 32.600 0.003 0.000 1.633 179 M HN 0.305 nan 8.290 nan 0.000 0.458 180 V N 0.103 120.002 119.914 -0.024 0.000 3.859 180 V HA 0.685 4.805 4.120 -0.000 0.000 0.277 180 V C -0.252 175.825 176.094 -0.028 0.000 1.173 180 V CA -0.670 61.605 62.300 -0.041 0.000 0.872 180 V CB 1.525 33.321 31.823 -0.044 0.000 1.240 180 V HN 0.678 nan 8.190 nan 0.000 0.437 181 D N -1.194 119.185 120.400 -0.035 0.000 2.788 181 D HA 0.627 5.267 4.640 -0.000 0.000 0.247 181 D C 0.504 176.795 176.300 -0.015 0.000 1.236 181 D CA 0.062 54.057 54.000 -0.008 0.000 0.898 181 D CB 2.040 42.852 40.800 0.021 0.000 1.401 181 D HN 0.834 nan 8.370 nan 0.000 0.549 182 A N 3.900 126.715 122.820 -0.008 0.000 2.067 182 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 182 A C 1.570 179.131 177.584 -0.039 0.000 1.158 182 A CA 0.997 53.024 52.037 -0.017 0.000 0.661 182 A CB -0.134 18.865 19.000 -0.001 0.000 0.801 182 A HN 0.571 nan 8.150 nan 0.000 0.452 183 M N -0.058 119.518 119.600 -0.040 0.000 2.371 183 M HA 0.028 4.508 4.480 -0.000 0.000 0.246 183 M C 1.706 177.975 176.300 -0.051 0.000 1.103 183 M CA 1.261 56.511 55.300 -0.083 0.000 1.010 183 M CB -1.254 31.281 32.600 -0.108 0.000 1.457 183 M HN 0.541 nan 8.290 nan 0.000 0.486 184 T N -1.238 113.305 114.554 -0.020 0.000 2.929 184 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 184 T C 1.467 176.154 174.700 -0.021 0.000 1.085 184 T CA 1.231 63.328 62.100 -0.005 0.000 1.125 184 T CB -0.371 68.478 68.868 -0.033 0.000 0.874 184 T HN 0.205 nan 8.240 nan 0.000 0.494 185 N N 1.606 120.283 118.700 -0.038 0.000 2.512 185 N HA 0.045 4.785 4.740 -0.000 0.000 0.183 185 N C 0.378 175.862 175.510 -0.044 0.000 1.073 185 N CA 0.489 53.517 53.050 -0.038 0.000 0.911 185 N CB -0.042 38.420 38.487 -0.041 0.000 0.964 185 N HN 0.626 nan 8.380 nan 0.000 0.447 186 Q N 0.278 120.041 119.800 -0.060 0.000 2.788 186 Q HA 0.322 4.662 4.340 -0.000 0.000 0.261 186 Q C -2.540 173.430 176.000 -0.050 0.000 1.029 186 Q CA -1.650 54.109 55.803 -0.073 0.000 0.848 186 Q CB 1.510 30.168 28.738 -0.134 0.000 1.185 186 Q HN 0.065 nan 8.270 nan 0.000 0.482 187 P HA -0.095 nan 4.420 nan 0.000 0.266 187 P C -0.792 176.531 177.300 0.038 0.000 1.195 187 P CA -0.397 62.721 63.100 0.031 0.000 0.768 187 P CB 0.526 32.253 31.700 0.046 0.000 0.838 188 L N 4.528 125.791 121.223 0.066 0.000 2.360 188 L HA 0.167 4.507 4.340 -0.000 0.000 0.276 188 L C -0.271 176.706 176.870 0.178 0.000 1.121 188 L CA -0.553 54.325 54.840 0.063 0.000 0.845 188 L CB -0.218 41.800 42.059 -0.068 0.000 1.143 188 L HN 0.210 nan 8.230 nan 0.000 0.452 189 L N 6.579 127.889 121.223 0.146 0.000 2.615 189 L HA 0.327 4.667 4.340 -0.000 0.000 0.271 189 L C 1.162 178.141 176.870 0.182 0.000 1.183 189 L CA 1.578 56.499 54.840 0.136 0.000 0.933 189 L CB 0.010 42.120 42.059 0.085 0.000 1.199 189 L HN 0.903 nan 8.230 nan 0.000 0.487 190 G N 3.386 112.247 108.800 0.102 0.000 2.141 190 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.231 190 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.231 190 G C 0.144 174.930 174.900 -0.190 0.000 0.984 190 G CA 0.261 45.336 45.100 -0.041 0.000 0.660 190 G HN 0.600 nan 8.290 nan 0.000 0.525 191 Y N 1.067 121.348 120.300 -0.031 0.000 2.736 191 Y HA 0.335 4.885 4.550 0.000 0.000 0.293 191 Y C 2.254 178.168 175.900 0.022 0.000 1.062 191 Y CA 0.445 58.520 58.100 -0.041 0.000 1.247 191 Y CB 0.200 38.633 38.460 -0.045 0.000 1.200 191 Y HN 0.179 nan 8.280 nan 0.000 0.552 192 T N 0.442 115.045 114.554 0.081 0.000 2.624 192 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 192 T C 2.000 176.704 174.700 0.007 0.000 1.041 192 T CA 1.756 63.888 62.100 0.053 0.000 1.159 192 T CB -0.036 68.850 68.868 0.031 0.000 0.863 192 T HN 0.285 nan 8.240 nan 0.000 0.434 193 I N 0.156 120.698 120.570 -0.048 0.000 2.226 193 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 193 I C 2.200 178.110 176.117 -0.345 0.000 1.100 193 I CA 1.377 62.548 61.300 -0.216 0.000 1.374 193 I CB -1.213 36.665 38.000 -0.204 0.000 1.057 193 I HN 0.319 nan 8.210 nan 0.000 0.413 194 Y N 2.281 122.438 120.300 -0.239 0.000 2.114 194 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 194 Y C 2.761 178.596 175.900 -0.108 0.000 1.143 194 Y CA 2.481 60.488 58.100 -0.156 0.000 1.135 194 Y CB -0.688 37.802 38.460 0.050 0.000 0.980 194 Y HN 0.058 nan 8.280 nan 0.000 0.499 195 T N 1.341 115.882 114.554 -0.021 0.000 2.720 195 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 195 T C 1.915 176.522 174.700 -0.155 0.000 1.037 195 T CA 2.096 64.142 62.100 -0.089 0.000 1.144 195 T CB -0.344 68.570 68.868 0.077 0.000 0.864 195 T HN 0.394 nan 8.240 nan 0.000 0.444 196 M N 0.741 120.265 119.600 -0.127 0.000 2.117 196 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 196 M C 2.821 179.078 176.300 -0.073 0.000 1.065 196 M CA 1.627 56.898 55.300 -0.048 0.000 1.114 196 M CB -0.445 32.200 32.600 0.075 0.000 1.361 196 M HN 0.309 nan 8.290 nan 0.000 0.408 197 A N 0.185 122.794 122.820 -0.351 0.000 1.902 197 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 197 A C 2.133 179.601 177.584 -0.193 0.000 1.181 197 A CA 1.414 53.287 52.037 -0.272 0.000 0.623 197 A CB -0.387 18.290 19.000 -0.539 0.000 0.818 197 A HN 0.255 nan 8.150 nan 0.000 0.443 198 K N -0.347 119.849 120.400 -0.339 0.000 2.097 198 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 198 K C 2.095 178.605 176.600 -0.149 0.000 1.050 198 K CA 1.220 57.334 56.287 -0.288 0.000 0.938 198 K CB -1.084 31.158 32.500 -0.431 0.000 0.718 198 K HN 0.469 nan 8.250 nan 0.000 0.442 199 G N 1.200 109.930 108.800 -0.116 0.000 2.418 199 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 199 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 199 G C 1.708 176.589 174.900 -0.032 0.000 1.158 199 G CA 1.217 46.283 45.100 -0.057 0.000 0.771 199 G HN 0.379 nan 8.290 nan 0.000 0.545 200 A N 0.287 123.104 122.820 -0.005 0.000 1.933 200 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 200 A C 2.331 179.905 177.584 -0.017 0.000 1.175 200 A CA 1.579 53.620 52.037 0.007 0.000 0.628 200 A CB -0.409 18.636 19.000 0.075 0.000 0.814 200 A HN 0.397 nan 8.150 nan 0.000 0.444 201 L N 0.116 121.320 121.223 -0.030 0.000 2.131 201 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 201 L C 2.114 178.963 176.870 -0.035 0.000 1.092 201 L CA 2.172 56.991 54.840 -0.035 0.000 0.759 201 L CB -0.564 41.462 42.059 -0.055 0.000 0.903 201 L HN 0.517 nan 8.230 nan 0.000 0.435 202 E N -1.067 119.108 120.200 -0.040 0.000 2.106 202 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 202 E C 2.087 178.672 176.600 -0.026 0.000 0.984 202 E CA 0.876 57.255 56.400 -0.034 0.000 0.806 202 E CB -0.423 29.255 29.700 -0.036 0.000 0.750 202 E HN 0.643 nan 8.360 nan 0.000 0.458 203 G N 1.285 110.069 108.800 -0.025 0.000 2.408 203 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 203 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 203 G C 1.545 176.436 174.900 -0.016 0.000 1.150 203 G CA 0.438 45.524 45.100 -0.023 0.000 0.776 203 G HN 0.153 nan 8.290 nan 0.000 0.542 204 L N 1.060 122.276 121.223 -0.011 0.000 2.056 204 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 204 L C 2.837 179.708 176.870 0.000 0.000 1.078 204 L CA 2.494 57.340 54.840 0.010 0.000 0.749 204 L CB -1.005 41.068 42.059 0.023 0.000 0.901 204 L HN 0.163 nan 8.230 nan 0.000 0.433 205 T N -0.090 114.455 114.554 -0.014 0.000 2.652 205 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 205 T C 1.987 176.676 174.700 -0.018 0.000 1.039 205 T CA 1.946 64.033 62.100 -0.022 0.000 1.153 205 T CB -0.209 68.643 68.868 -0.025 0.000 0.863 205 T HN 0.393 nan 8.240 nan 0.000 0.428 206 R N 0.582 121.073 120.500 -0.016 0.000 2.073 206 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 206 R C 2.970 179.265 176.300 -0.009 0.000 1.120 206 R CA 1.312 57.403 56.100 -0.015 0.000 0.967 206 R CB -0.572 29.719 30.300 -0.015 0.000 0.862 206 R HN 0.250 nan 8.270 nan 0.000 0.436 207 S N 0.617 116.315 115.700 -0.003 0.000 2.356 207 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 207 S C 2.076 176.684 174.600 0.013 0.000 1.032 207 S CA 1.276 59.480 58.200 0.007 0.000 1.005 207 S CB -0.124 63.084 63.200 0.014 0.000 0.867 207 S HN 0.436 nan 8.310 nan 0.000 0.449 208 A N 1.270 124.098 122.820 0.013 0.000 1.930 208 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 208 A C 2.431 180.014 177.584 -0.003 0.000 1.175 208 A CA 1.789 53.831 52.037 0.009 0.000 0.627 208 A CB -1.315 17.683 19.000 -0.005 0.000 0.815 208 A HN 0.719 nan 8.150 nan 0.000 0.443 209 A N -0.419 122.393 122.820 -0.012 0.000 1.908 209 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 209 A C 2.166 179.741 177.584 -0.015 0.000 1.181 209 A CA 1.800 53.826 52.037 -0.019 0.000 0.627 209 A CB -0.627 18.357 19.000 -0.027 0.000 0.818 209 A HN 0.660 nan 8.150 nan 0.000 0.445 210 L N -0.421 120.795 121.223 -0.011 0.000 2.027 210 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 210 L C 2.305 179.176 176.870 0.001 0.000 1.074 210 L CA 2.542 57.377 54.840 -0.008 0.000 0.745 210 L CB -0.408 41.647 42.059 -0.006 0.000 0.898 210 L HN 0.563 nan 8.230 nan 0.000 0.433 211 E N -0.924 119.282 120.200 0.009 0.000 2.216 211 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 211 E C 1.939 178.551 176.600 0.020 0.000 0.988 211 E CA 0.701 57.112 56.400 0.018 0.000 0.834 211 E CB 0.027 29.744 29.700 0.029 0.000 0.772 211 E HN 0.555 nan 8.360 nan 0.000 0.479 212 L N -0.364 120.870 121.223 0.018 0.000 2.585 212 L HA 0.234 4.574 4.340 -0.000 0.000 0.226 212 L C 2.277 179.161 176.870 0.023 0.000 1.113 212 L CA 0.204 55.058 54.840 0.025 0.000 0.876 212 L CB 0.026 42.103 42.059 0.030 0.000 1.072 212 L HN 0.100 nan 8.230 nan 0.000 0.468 213 A N 1.577 124.404 122.820 0.011 0.000 1.917 213 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 213 A C -0.018 177.577 177.584 0.018 0.000 1.182 213 A CA 1.787 53.828 52.037 0.006 0.000 0.633 213 A CB -1.666 17.326 19.000 -0.013 0.000 0.819 213 A HN 0.280 nan 8.150 nan 0.000 0.448 214 P HA -0.101 nan 4.420 nan 0.000 0.218 214 P C 0.985 178.305 177.300 0.033 0.000 1.148 214 P CA 0.832 63.946 63.100 0.023 0.000 0.822 214 P CB -0.084 31.626 31.700 0.018 0.000 0.784 215 L N -1.214 120.029 121.223 0.033 0.000 2.612 215 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 215 L C 0.457 177.377 176.870 0.083 0.000 1.140 215 L CA 0.240 55.103 54.840 0.037 0.000 0.896 215 L CB -0.740 41.318 42.059 -0.002 0.000 1.065 215 L HN 0.020 nan 8.230 nan 0.000 0.447 216 Q N -0.130 119.721 119.800 0.085 0.000 2.481 216 Q HA -0.209 4.131 4.340 -0.000 0.000 0.272 216 Q C -0.134 175.968 176.000 0.170 0.000 1.157 216 Q CA 0.666 56.539 55.803 0.117 0.000 0.935 216 Q CB -1.828 26.994 28.738 0.140 0.000 1.338 216 Q HN 0.505 nan 8.270 nan 0.000 0.494 217 I N 1.614 122.262 120.570 0.130 0.000 2.304 217 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 217 I C 0.639 176.803 176.117 0.079 0.000 1.018 217 I CA -0.234 61.161 61.300 0.159 0.000 1.260 217 I CB 0.765 38.845 38.000 0.133 0.000 1.390 217 I HN 0.011 nan 8.210 nan 0.000 0.475 218 R N 5.337 125.881 120.500 0.073 0.000 2.410 218 R HA 0.618 4.958 4.340 -0.000 0.000 0.288 218 R C -1.027 175.261 176.300 -0.021 0.000 1.051 218 R CA -0.680 55.428 56.100 0.012 0.000 1.021 218 R CB 1.565 31.868 30.300 0.004 0.000 1.032 218 R HN 0.336 nan 8.270 nan 0.000 0.481 219 V N 3.454 123.347 119.914 -0.036 0.000 2.447 219 V HA 0.338 4.458 4.120 -0.000 0.000 0.292 219 V C -0.503 175.566 176.094 -0.042 0.000 1.021 219 V CA -0.934 61.334 62.300 -0.053 0.000 0.850 219 V CB 1.328 33.118 31.823 -0.054 0.000 1.005 219 V HN 0.780 nan 8.190 nan 0.000 0.426 220 N N 2.217 120.891 118.700 -0.042 0.000 2.469 220 N HA 0.748 5.488 4.740 -0.000 0.000 0.286 220 N C -0.252 175.242 175.510 -0.026 0.000 1.275 220 N CA -0.381 52.653 53.050 -0.027 0.000 0.790 220 N CB 2.907 41.385 38.487 -0.015 0.000 1.446 220 N HN 0.784 nan 8.380 nan 0.000 0.501 221 G N -0.495 108.296 108.800 -0.015 0.000 2.482 221 G HA2 0.590 4.550 3.960 -0.000 0.000 0.317 221 G HA3 0.590 4.550 3.960 -0.000 0.000 0.317 221 G C -1.199 173.700 174.900 -0.002 0.000 1.241 221 G CA -0.340 44.751 45.100 -0.015 0.000 0.967 221 G HN 0.255 nan 8.290 nan 0.000 0.482 222 V N 0.579 120.492 119.914 -0.002 0.000 2.444 222 V HA 0.741 4.861 4.120 -0.000 0.000 0.294 222 V C 0.433 176.528 176.094 0.002 0.000 1.022 222 V CA -0.496 61.809 62.300 0.008 0.000 0.850 222 V CB 1.823 33.655 31.823 0.015 0.000 0.992 222 V HN 1.026 nan 8.190 nan 0.000 0.426 223 G N 5.811 114.613 108.800 0.003 0.000 2.671 223 G HA2 0.654 4.614 3.960 -0.000 0.000 0.318 223 G HA3 0.654 4.614 3.960 -0.000 0.000 0.318 223 G C -2.974 171.930 174.900 0.006 0.000 1.250 223 G CA -1.465 43.635 45.100 -0.001 0.000 1.028 223 G HN 0.484 nan 8.290 nan 0.000 0.501 224 P HA 0.217 nan 4.420 nan 0.000 0.272 224 P C 0.899 178.209 177.300 0.016 0.000 1.240 224 P CA 0.013 63.119 63.100 0.009 0.000 0.791 224 P CB 1.729 33.428 31.700 -0.002 0.000 0.978 225 G N 0.658 109.479 108.800 0.036 0.000 2.651 225 G HA2 0.282 4.242 3.960 -0.000 0.000 0.226 225 G HA3 0.282 4.242 3.960 -0.000 0.000 0.226 225 G C -0.550 174.387 174.900 0.062 0.000 1.542 225 G CA -0.114 45.039 45.100 0.089 0.000 0.868 225 G HN 0.367 nan 8.290 nan 0.000 0.588 226 L N 1.786 123.025 121.223 0.027 0.000 2.343 226 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 226 L C -1.002 175.850 176.870 -0.028 0.000 0.996 226 L CA -0.358 54.461 54.840 -0.034 0.000 0.831 226 L CB 2.223 44.214 42.059 -0.114 0.000 1.232 226 L HN 0.088 nan 8.230 nan 0.000 0.413 227 S N 1.380 117.069 115.700 -0.019 0.000 2.557 227 S HA 0.364 4.834 4.470 -0.000 0.000 0.291 227 S C 0.072 174.687 174.600 0.024 0.000 1.116 227 S CA -0.685 57.518 58.200 0.004 0.000 0.992 227 S CB 2.125 65.326 63.200 0.002 0.000 1.028 227 S HN 0.633 nan 8.310 nan 0.000 0.484 228 V N 0.509 120.456 119.914 0.055 0.000 5.825 228 V HA -0.195 3.925 4.120 -0.000 0.000 0.234 228 V C -0.089 176.079 176.094 0.123 0.000 0.670 228 V CA 0.044 62.400 62.300 0.093 0.000 0.559 228 V CB -2.198 29.662 31.823 0.062 0.000 0.240 228 V HN 0.716 nan 8.190 nan 0.000 0.545 229 L N 3.084 124.417 121.223 0.183 0.000 2.513 229 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 229 L C 0.712 177.788 176.870 0.343 0.000 1.187 229 L CA 0.536 55.518 54.840 0.237 0.000 0.895 229 L CB 1.036 43.225 42.059 0.217 0.000 1.147 229 L HN 0.479 nan 8.230 nan 0.000 0.483 230 V N 4.864 124.909 119.914 0.218 0.000 2.673 230 V HA 0.048 4.168 4.120 -0.000 0.000 0.303 230 V C 0.542 176.746 176.094 0.185 0.000 1.046 230 V CA 0.154 62.549 62.300 0.158 0.000 1.126 230 V CB 0.571 32.471 31.823 0.129 0.000 0.934 230 V HN 0.923 nan 8.190 nan 0.000 0.487 231 D N 1.517 121.904 120.400 -0.022 0.000 2.501 231 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 231 D C 0.375 176.607 176.300 -0.114 0.000 1.198 231 D CA -0.387 53.481 54.000 -0.219 0.000 0.830 231 D CB -0.139 40.161 40.800 -0.834 0.000 1.014 231 D HN 0.670 nan 8.370 nan 0.000 0.496 232 D N 1.668 122.063 120.400 -0.008 0.000 2.848 232 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 232 D C 0.566 176.885 176.300 0.032 0.000 1.107 232 D CA -0.161 53.841 54.000 0.004 0.000 1.020 232 D CB -0.667 40.150 40.800 0.028 0.000 1.148 232 D HN 0.505 nan 8.370 nan 0.000 0.453 233 M N -2.977 116.633 119.600 0.017 0.000 2.732 233 M HA 0.519 4.999 4.480 -0.000 0.000 0.272 233 M C -3.167 173.146 176.300 0.020 0.000 1.203 233 M CA -1.875 53.449 55.300 0.041 0.000 0.841 233 M CB 1.311 33.966 32.600 0.091 0.000 1.685 233 M HN -0.403 nan 8.290 nan 0.000 0.492 234 P HA 0.181 nan 4.420 nan 0.000 0.264 234 P C -2.201 175.125 177.300 0.042 0.000 1.183 234 P CA -0.478 62.632 63.100 0.016 0.000 0.763 234 P CB -0.159 31.549 31.700 0.013 0.000 0.807 235 P HA -0.264 nan 4.420 nan 0.000 0.216 235 P C 1.209 178.591 177.300 0.137 0.000 1.154 235 P CA 2.069 65.227 63.100 0.096 0.000 0.865 235 P CB -0.250 31.481 31.700 0.052 0.000 0.789 236 A N -0.886 121.972 122.820 0.063 0.000 1.930 236 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 236 A C 2.336 179.912 177.584 -0.014 0.000 1.175 236 A CA 1.657 53.713 52.037 0.031 0.000 0.627 236 A CB -1.603 17.404 19.000 0.012 0.000 0.815 236 A HN 0.047 nan 8.150 nan 0.000 0.443 237 V N -2.123 117.770 119.914 -0.035 0.000 2.307 237 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 237 V C 2.174 178.101 176.094 -0.277 0.000 1.045 237 V CA 1.869 64.060 62.300 -0.183 0.000 1.024 237 V CB -0.976 30.763 31.823 -0.141 0.000 0.651 237 V HN 0.856 nan 8.190 nan 0.000 0.449 238 W N 1.043 122.209 121.300 -0.222 0.000 2.333 238 W HA -0.188 4.472 4.660 -0.000 0.000 0.316 238 W C 2.562 179.023 176.519 -0.097 0.000 1.215 238 W CA 2.103 59.368 57.345 -0.134 0.000 1.278 238 W CB -0.196 29.231 29.460 -0.054 0.000 1.154 238 W HN 0.124 nan 8.180 nan 0.000 0.486 239 E N -0.191 120.009 120.200 -0.001 0.000 2.077 239 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 239 E C 2.350 178.845 176.600 -0.175 0.000 0.989 239 E CA 1.653 57.968 56.400 -0.141 0.000 0.800 239 E CB -1.135 28.571 29.700 0.010 0.000 0.746 239 E HN 0.398 nan 8.360 nan 0.000 0.452 240 G N -0.124 108.595 108.800 -0.135 0.000 2.446 240 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 240 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 240 G C 1.440 176.312 174.900 -0.047 0.000 1.168 240 G CA 1.232 46.276 45.100 -0.093 0.000 0.771 240 G HN 0.423 nan 8.290 nan 0.000 0.551 241 H N 0.796 119.782 119.070 -0.139 0.000 2.293 241 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 241 H C 2.902 178.044 175.328 -0.310 0.000 1.082 241 H CA 1.295 57.238 56.048 -0.175 0.000 1.308 241 H CB 0.103 29.786 29.762 -0.133 0.000 1.375 241 H HN 0.392 nan 8.280 nan 0.000 0.495 242 R N 0.884 121.205 120.500 -0.300 0.000 2.148 242 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 242 R C 2.315 178.433 176.300 -0.303 0.000 1.088 242 R CA 1.166 57.031 56.100 -0.393 0.000 0.985 242 R CB -0.361 29.594 30.300 -0.575 0.000 0.880 242 R HN 0.210 nan 8.270 nan 0.000 0.451 243 S N 1.027 116.590 115.700 -0.229 0.000 2.469 243 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 243 S C 1.472 175.991 174.600 -0.136 0.000 0.998 243 S CA 0.597 58.706 58.200 -0.153 0.000 0.957 243 S CB -0.058 63.080 63.200 -0.103 0.000 0.764 243 S HN 0.193 nan 8.310 nan 0.000 0.514 244 K N 1.178 121.474 120.400 -0.174 0.000 2.296 244 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 244 K C 0.358 176.836 176.600 -0.204 0.000 1.048 244 K CA 0.152 56.352 56.287 -0.144 0.000 0.966 244 K CB -0.593 31.849 32.500 -0.097 0.000 0.754 244 K HN 0.354 nan 8.250 nan 0.000 0.466 245 V N 4.085 123.795 119.914 -0.340 0.000 2.450 245 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 245 V C -1.467 174.550 176.094 -0.129 0.000 1.019 245 V CA -0.754 61.386 62.300 -0.267 0.000 1.062 245 V CB 0.747 32.405 31.823 -0.275 0.000 0.979 245 V HN 0.035 nan 8.190 nan 0.000 0.477 246 P HA -0.112 nan 4.420 nan 0.000 0.215 246 P C 0.402 177.620 177.300 -0.137 0.000 1.157 246 P CA 0.694 63.749 63.100 -0.074 0.000 0.868 246 P CB 0.186 31.858 31.700 -0.047 0.000 0.788 247 L N -0.501 120.591 121.223 -0.219 0.000 2.283 247 L HA 0.183 4.523 4.340 -0.000 0.000 0.287 247 L C -0.154 176.433 176.870 -0.471 0.000 1.073 247 L CA -0.270 54.296 54.840 -0.457 0.000 0.822 247 L CB -0.892 40.802 42.059 -0.609 0.000 1.186 247 L HN 0.142 nan 8.230 nan 0.000 0.436 248 Y N 2.126 122.399 120.300 -0.045 0.000 4.779 248 Y HA -0.357 4.193 4.550 -0.000 0.000 0.284 248 Y C 1.117 176.973 175.900 -0.072 0.000 0.973 248 Y CA 0.671 58.740 58.100 -0.051 0.000 1.792 248 Y CB -2.316 36.115 38.460 -0.048 0.000 1.120 248 Y HN 0.723 nan 8.280 nan 0.000 0.450 249 Q N -0.464 119.339 119.800 0.005 0.000 2.468 249 Q HA -0.220 4.120 4.340 -0.000 0.000 0.289 249 Q C 0.228 176.171 176.000 -0.094 0.000 1.299 249 Q CA 1.742 57.508 55.803 -0.061 0.000 0.838 249 Q CB -1.189 27.520 28.738 -0.048 0.000 1.195 249 Q HN 0.849 nan 8.270 nan 0.000 0.456 250 R N -1.301 119.150 120.500 -0.081 0.000 2.734 250 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 250 R C -1.353 174.877 176.300 -0.116 0.000 1.021 250 R CA -0.892 55.130 56.100 -0.130 0.000 0.893 250 R CB 1.045 31.307 30.300 -0.063 0.000 1.244 250 R HN 0.001 nan 8.270 nan 0.000 0.464 251 D N 1.141 121.448 120.400 -0.155 0.000 2.360 251 D HA 0.079 4.719 4.640 -0.000 0.000 0.242 251 D C -0.104 176.188 176.300 -0.014 0.000 1.184 251 D CA -0.306 53.638 54.000 -0.094 0.000 0.930 251 D CB 1.061 41.813 40.800 -0.079 0.000 1.161 251 D HN 0.616 nan 8.370 nan 0.000 0.447 252 S N -0.304 115.401 115.700 0.009 0.000 2.645 252 S HA 0.402 4.872 4.470 -0.000 0.000 0.266 252 S C 0.338 174.957 174.600 0.031 0.000 1.258 252 S CA -0.616 57.605 58.200 0.034 0.000 0.990 252 S CB 0.797 64.021 63.200 0.039 0.000 0.967 252 S HN 0.697 nan 8.310 nan 0.000 0.556 253 S N 0.585 116.301 115.700 0.027 0.000 2.669 253 S HA 0.647 5.117 4.470 -0.000 0.000 0.270 253 S C 1.303 175.918 174.600 0.025 0.000 1.225 253 S CA -0.439 57.776 58.200 0.025 0.000 0.991 253 S CB 0.649 63.856 63.200 0.012 0.000 0.987 253 S HN 1.314 nan 8.310 nan 0.000 0.552 254 A N 1.089 123.924 122.820 0.024 0.000 1.930 254 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 254 A C 2.360 179.957 177.584 0.022 0.000 1.175 254 A CA 1.645 53.695 52.037 0.023 0.000 0.627 254 A CB -1.677 17.337 19.000 0.022 0.000 0.815 254 A HN 1.334 nan 8.150 nan 0.000 0.443 255 A N -0.128 122.704 122.820 0.020 0.000 1.933 255 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 255 A C 1.846 179.443 177.584 0.023 0.000 1.175 255 A CA 1.638 53.687 52.037 0.021 0.000 0.628 255 A CB -0.545 18.464 19.000 0.016 0.000 0.814 255 A HN 0.626 nan 8.150 nan 0.000 0.444 256 E N -0.638 119.576 120.200 0.022 0.000 2.267 256 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 256 E C 1.748 178.367 176.600 0.032 0.000 0.998 256 E CA 1.197 57.614 56.400 0.029 0.000 0.830 256 E CB -0.097 29.625 29.700 0.037 0.000 0.751 256 E HN 0.481 nan 8.360 nan 0.000 0.491 257 V N 0.181 120.112 119.914 0.029 0.000 2.521 257 V HA -0.163 3.957 4.120 -0.000 0.000 0.239 257 V C 2.351 178.463 176.094 0.031 0.000 1.053 257 V CA 1.400 63.717 62.300 0.028 0.000 1.073 257 V CB -0.106 31.730 31.823 0.023 0.000 0.746 257 V HN 0.325 nan 8.190 nan 0.000 0.476 258 S N 0.273 115.990 115.700 0.028 0.000 2.400 258 S HA -0.284 4.186 4.470 -0.000 0.000 0.232 258 S C 1.590 176.213 174.600 0.039 0.000 1.025 258 S CA 1.867 60.084 58.200 0.028 0.000 0.993 258 S CB -0.613 62.601 63.200 0.024 0.000 0.808 258 S HN 0.561 nan 8.310 nan 0.000 0.478 259 D N 1.358 121.785 120.400 0.044 0.000 2.178 259 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 259 D C 2.064 178.420 176.300 0.093 0.000 0.980 259 D CA 1.016 55.052 54.000 0.060 0.000 0.842 259 D CB -0.430 40.397 40.800 0.044 0.000 0.948 259 D HN 0.391 nan 8.370 nan 0.000 0.472 260 V N 0.486 120.448 119.914 0.080 0.000 2.358 260 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 260 V C 2.668 178.846 176.094 0.139 0.000 1.047 260 V CA 0.914 63.282 62.300 0.114 0.000 1.035 260 V CB -0.468 31.399 31.823 0.072 0.000 0.658 260 V HN 0.052 nan 8.190 nan 0.000 0.452 261 V N -0.132 119.827 119.914 0.076 0.000 2.287 261 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 261 V C 2.300 178.412 176.094 0.030 0.000 1.053 261 V CA 2.129 64.452 62.300 0.040 0.000 1.027 261 V CB -0.587 31.241 31.823 0.008 0.000 0.646 261 V HN 0.401 nan 8.190 nan 0.000 0.447 262 I N -0.688 119.909 120.570 0.045 0.000 2.226 262 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 262 I C 2.154 178.318 176.117 0.078 0.000 1.100 262 I CA 1.605 62.927 61.300 0.036 0.000 1.374 262 I CB -0.652 37.380 38.000 0.055 0.000 1.057 262 I HN 0.342 nan 8.210 nan 0.000 0.413 263 F N 0.834 120.791 119.950 0.012 0.000 2.102 263 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 263 F C 2.176 177.991 175.800 0.023 0.000 1.105 263 F CA 1.674 59.687 58.000 0.022 0.000 1.239 263 F CB -0.441 38.571 39.000 0.020 0.000 0.991 263 F HN -0.059 nan 8.300 nan 0.000 0.474 264 L N -0.721 120.452 121.223 -0.084 0.000 2.191 264 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 264 L C 2.355 179.115 176.870 -0.183 0.000 1.103 264 L CA 0.931 55.668 54.840 -0.172 0.000 0.769 264 L CB -0.893 41.165 42.059 -0.002 0.000 0.908 264 L HN 0.299 nan 8.230 nan 0.000 0.438 265 C N -0.834 118.390 119.300 -0.127 0.000 2.514 265 C HA 0.017 4.477 4.460 -0.000 0.000 0.271 265 C C 1.925 176.880 174.990 -0.057 0.000 1.399 265 C CA -0.117 58.856 59.018 -0.076 0.000 1.765 265 C CB -0.868 26.822 27.740 -0.083 0.000 1.893 265 C HN 0.578 nan 8.230 nan 0.000 0.531 266 S N 1.474 117.090 115.700 -0.140 0.000 2.584 266 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 266 S C 1.149 175.659 174.600 -0.150 0.000 1.346 266 S CA 0.392 58.521 58.200 -0.118 0.000 1.018 266 S CB 0.781 63.901 63.200 -0.133 0.000 0.899 266 S HN 0.589 nan 8.310 nan 0.000 0.542 267 S N 1.404 117.056 115.700 -0.079 0.000 2.507 267 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 267 S C 1.379 175.940 174.600 -0.065 0.000 0.988 267 S CA 0.576 58.740 58.200 -0.059 0.000 0.944 267 S CB -0.464 62.716 63.200 -0.033 0.000 0.762 267 S HN 0.790 nan 8.310 nan 0.000 0.526 268 K N 1.198 121.539 120.400 -0.099 0.000 2.288 268 K HA 0.199 4.519 4.320 -0.000 0.000 0.201 268 K C 1.658 178.191 176.600 -0.112 0.000 1.048 268 K CA 0.883 57.138 56.287 -0.053 0.000 0.956 268 K CB -0.200 32.329 32.500 0.049 0.000 0.746 268 K HN 0.500 nan 8.250 nan 0.000 0.461 269 A N 1.446 124.074 122.820 -0.319 0.000 2.415 269 A HA 0.003 4.323 4.320 -0.000 0.000 0.248 269 A C 1.410 178.942 177.584 -0.087 0.000 1.299 269 A CA -0.102 51.763 52.037 -0.286 0.000 0.899 269 A CB -0.298 18.330 19.000 -0.620 0.000 0.997 269 A HN 0.278 nan 8.150 nan 0.000 0.506 270 K N -1.537 118.848 120.400 -0.025 0.000 2.515 270 K HA -0.125 4.195 4.320 -0.000 0.000 0.196 270 K C 0.979 177.640 176.600 0.101 0.000 1.038 270 K CA 1.233 57.538 56.287 0.030 0.000 0.967 270 K CB -0.327 32.196 32.500 0.038 0.000 0.780 270 K HN 0.419 nan 8.250 nan 0.000 0.483 271 Y N 1.392 121.689 120.300 -0.005 0.000 2.457 271 Y HA 0.342 4.892 4.550 0.000 0.000 0.263 271 Y C 0.081 175.989 175.900 0.014 0.000 1.164 271 Y CA -0.829 57.278 58.100 0.011 0.000 1.274 271 Y CB 0.523 38.994 38.460 0.018 0.000 1.097 271 Y HN -0.086 nan 8.280 nan 0.000 0.523 272 I N 0.844 121.438 120.570 0.041 0.000 2.342 272 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 272 I C 0.119 176.209 176.117 -0.045 0.000 1.010 272 I CA -0.038 61.266 61.300 0.006 0.000 1.308 272 I CB 1.245 39.273 38.000 0.047 0.000 1.400 272 I HN -0.083 nan 8.210 nan 0.000 0.488 273 T N 3.361 117.875 114.554 -0.066 0.000 2.942 273 T HA 0.508 4.858 4.350 -0.000 0.000 0.327 273 T C 0.323 174.995 174.700 -0.048 0.000 1.360 273 T CA 0.283 62.347 62.100 -0.060 0.000 1.055 273 T CB 1.462 70.283 68.868 -0.079 0.000 1.261 273 T HN 0.965 nan 8.240 nan 0.000 0.485 274 G N 2.285 111.064 108.800 -0.035 0.000 2.168 274 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 274 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 274 G C 0.212 175.101 174.900 -0.018 0.000 0.997 274 G CA 1.043 46.127 45.100 -0.028 0.000 0.708 274 G HN 1.509 nan 8.290 nan 0.000 0.520 275 T N -2.610 111.937 114.554 -0.012 0.000 2.885 275 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 275 T C -0.022 174.679 174.700 0.001 0.000 1.019 275 T CA -0.366 61.733 62.100 -0.001 0.000 1.010 275 T CB 2.322 71.197 68.868 0.012 0.000 1.022 275 T HN 0.593 nan 8.240 nan 0.000 0.466 276 C N 3.550 122.851 119.300 0.001 0.000 2.264 276 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 276 C C 0.156 175.151 174.990 0.008 0.000 1.267 276 C CA -0.738 58.279 59.018 -0.000 0.000 1.618 276 C CB 0.011 27.745 27.740 -0.010 0.000 2.278 276 C HN 0.807 nan 8.230 nan 0.000 0.499 277 V N 5.099 125.023 119.914 0.016 0.000 2.350 277 V HA 0.240 4.360 4.120 -0.000 0.000 0.276 277 V C 0.253 176.357 176.094 0.016 0.000 1.028 277 V CA -0.434 61.881 62.300 0.023 0.000 0.860 277 V CB 0.741 32.591 31.823 0.045 0.000 0.990 277 V HN 0.783 nan 8.190 nan 0.000 0.453 278 K N 3.369 123.775 120.400 0.010 0.000 2.298 278 K HA 0.464 4.784 4.320 -0.000 0.000 0.280 278 K C -0.564 176.044 176.600 0.012 0.000 1.032 278 K CA -0.210 56.081 56.287 0.007 0.000 0.958 278 K CB 1.289 33.790 32.500 0.001 0.000 0.978 278 K HN 0.477 nan 8.250 nan 0.000 0.472 279 V N 4.131 124.055 119.914 0.016 0.000 2.383 279 V HA 0.060 4.180 4.120 -0.000 0.000 0.261 279 V C -0.462 175.647 176.094 0.025 0.000 0.987 279 V CA -0.486 61.826 62.300 0.020 0.000 0.853 279 V CB 0.464 32.301 31.823 0.024 0.000 1.095 279 V HN 0.928 nan 8.190 nan 0.000 0.461 280 D N 1.328 121.743 120.400 0.025 0.000 2.539 280 D HA 0.144 4.784 4.640 -0.000 0.000 0.232 280 D C 1.318 177.638 176.300 0.035 0.000 1.256 280 D CA 0.369 54.396 54.000 0.045 0.000 0.810 280 D CB 0.670 41.509 40.800 0.066 0.000 1.090 280 D HN 0.597 nan 8.370 nan 0.000 0.519 281 G N 0.717 109.513 108.800 -0.008 0.000 2.321 281 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.287 281 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.287 281 G C 1.269 176.134 174.900 -0.057 0.000 1.018 281 G CA 0.766 45.824 45.100 -0.071 0.000 0.855 281 G HN 1.430 nan 8.290 nan 0.000 0.507 282 G N -1.908 106.884 108.800 -0.013 0.000 2.148 282 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 282 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 282 G C 0.954 175.902 174.900 0.079 0.000 0.981 282 G CA 1.159 46.263 45.100 0.006 0.000 0.670 282 G HN 1.372 nan 8.290 nan 0.000 0.528 283 Y N 2.539 122.803 120.300 -0.059 0.000 2.165 283 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 283 Y C 2.828 178.702 175.900 -0.043 0.000 1.155 283 Y CA 2.168 60.237 58.100 -0.053 0.000 1.164 283 Y CB -0.630 37.797 38.460 -0.055 0.000 0.978 283 Y HN 0.644 nan 8.280 nan 0.000 0.513 284 S N -0.688 114.977 115.700 -0.057 0.000 2.547 284 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 284 S C 1.708 176.254 174.600 -0.090 0.000 0.980 284 S CA 1.009 59.126 58.200 -0.138 0.000 0.941 284 S CB -0.878 62.269 63.200 -0.088 0.000 0.763 284 S HN 0.486 nan 8.310 nan 0.000 0.532 285 L N 2.007 123.205 121.223 -0.041 0.000 2.558 285 L HA 0.141 4.481 4.340 -0.000 0.000 0.225 285 L C 1.389 178.244 176.870 -0.025 0.000 1.128 285 L CA 0.320 55.142 54.840 -0.029 0.000 0.868 285 L CB -0.920 41.130 42.059 -0.014 0.000 1.006 285 L HN 0.430 nan 8.230 nan 0.000 0.454 286 T N -0.461 114.076 114.554 -0.028 0.000 2.874 286 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 286 T C 0.039 174.714 174.700 -0.043 0.000 0.994 286 T CA -0.755 61.339 62.100 -0.009 0.000 1.015 286 T CB 1.564 70.472 68.868 0.068 0.000 1.028 286 T HN 0.318 nan 8.240 nan 0.000 0.523 287 R N 0.128 120.618 120.500 -0.018 0.000 2.808 287 R HA 0.792 5.132 4.340 -0.000 0.000 0.272 287 R C -0.315 175.983 176.300 -0.004 0.000 0.995 287 R CA -1.284 54.802 56.100 -0.022 0.000 0.917 287 R CB 1.264 31.553 30.300 -0.017 0.000 1.217 287 R HN 0.776 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.817 122.820 -0.005 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.042 52.037 0.009 0.000 0.836 288 A CB 0.000 19.004 19.000 0.007 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486