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 3ipv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEETSFVFSK FKPLEPNLIL QGDALVTVAG VLQLTNVDKN GVPEPSSLGR DATA SEQUENCE ATYSAPINIW DSATGLVASF ATSFRFTIYA PNIATIADGL AFFLAPVASA DATA SEQUENCE PDSGGGFLGL FDSAVSGSTY QTVAVEFDTY ENTVFTDPPY THIGFDVNSI DATA SEQUENCE SSIKTVKWSL ANGEAAKVLI TYNSAVKLLV ASLVYPSSKT SFILADIVDL DATA SEQUENCE SSVLPEWVRV GFSAATGASG GKIETHDVFS WSFASKLAGX XTKDSSFLDG DATA SEQUENCE G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 1.627 121.842 120.200 0.025 0.000 2.289 2 E HA 0.481 5.121 4.350 0.484 0.000 0.278 2 E C -0.499 176.124 176.600 0.038 0.000 1.032 2 E CA 0.105 56.527 56.400 0.036 0.000 0.854 2 E CB 1.173 30.884 29.700 0.019 0.000 1.046 2 E HN 0.582 nan 8.360 nan 0.000 0.409 3 E N 1.037 121.274 120.200 0.061 0.000 2.314 3 E HA 0.449 5.089 4.350 0.484 0.000 0.272 3 E C -1.067 175.599 176.600 0.109 0.000 0.884 3 E CA -0.635 55.804 56.400 0.066 0.000 0.753 3 E CB 2.229 31.955 29.700 0.043 0.000 1.213 3 E HN 0.213 nan 8.360 nan 0.000 0.432 4 T N 1.062 115.700 114.554 0.142 0.000 2.881 4 T HA 0.535 5.176 4.350 0.484 0.000 0.290 4 T C -0.999 173.816 174.700 0.192 0.000 1.000 4 T CA -0.610 61.619 62.100 0.216 0.000 0.978 4 T CB 1.709 70.768 68.868 0.318 0.000 0.997 4 T HN 0.258 nan 8.240 nan 0.000 0.443 5 S N 1.946 117.739 115.700 0.156 0.000 2.556 5 S HA 0.909 5.669 4.470 0.484 0.000 0.271 5 S C -1.894 172.728 174.600 0.036 0.000 1.135 5 S CA -0.792 57.414 58.200 0.010 0.000 0.858 5 S CB 0.759 63.961 63.200 0.002 0.000 1.114 5 S HN 0.648 nan 8.310 nan 0.000 0.468 6 F N 0.366 120.207 119.950 -0.182 0.000 2.693 6 F HA 0.847 5.653 4.527 0.465 0.000 0.309 6 F C -1.688 173.939 175.800 -0.290 0.000 1.129 6 F CA -1.007 56.787 58.000 -0.344 0.000 0.948 6 F CB 0.949 39.521 39.000 -0.713 0.000 1.315 6 F HN 0.308 nan 8.300 nan 0.000 0.447 7 V N 1.958 121.787 119.914 -0.141 0.000 2.686 7 V HA 0.483 4.894 4.120 0.484 0.000 0.306 7 V C -1.487 174.492 176.094 -0.191 0.000 1.065 7 V CA -0.695 61.541 62.300 -0.106 0.000 0.894 7 V CB 2.022 33.785 31.823 -0.100 0.000 1.004 7 V HN 0.672 nan 8.190 nan 0.000 0.424 8 F N 2.345 122.330 119.950 0.058 0.000 2.359 8 F HA 0.364 5.185 4.527 0.491 0.000 0.369 8 F C 1.396 177.096 175.800 -0.166 0.000 1.084 8 F CA -0.157 57.785 58.000 -0.097 0.000 1.096 8 F CB 1.945 40.768 39.000 -0.296 0.000 1.335 8 F HN 0.454 nan 8.300 nan 0.000 0.457 9 S N 1.815 117.529 115.700 0.023 0.000 2.489 9 S HA -0.007 4.753 4.470 0.484 0.000 0.228 9 S C 0.512 175.108 174.600 -0.006 0.000 0.995 9 S CA 0.522 58.734 58.200 0.020 0.000 0.934 9 S CB -0.202 63.006 63.200 0.013 0.000 0.771 9 S HN 0.611 nan 8.310 nan 0.000 0.522 10 K N -0.841 119.519 120.400 -0.066 0.000 2.499 10 K HA 0.569 5.179 4.320 0.484 0.000 0.277 10 K C -1.460 175.014 176.600 -0.210 0.000 1.025 10 K CA -0.903 55.350 56.287 -0.055 0.000 0.900 10 K CB 0.774 33.313 32.500 0.065 0.000 1.494 10 K HN -0.072 nan 8.250 nan 0.000 0.442 11 F N 0.578 120.671 119.950 0.239 0.000 2.557 11 F HA 0.544 5.357 4.527 0.478 0.000 0.336 11 F C -0.034 175.871 175.800 0.176 0.000 1.058 11 F CA -0.777 57.357 58.000 0.225 0.000 0.988 11 F CB 1.877 40.951 39.000 0.123 0.000 1.275 11 F HN 0.279 nan 8.300 nan 0.000 0.488 12 K N 1.107 121.728 120.400 0.369 0.000 2.318 12 K HA 0.372 4.982 4.320 0.484 0.000 0.249 12 K C -2.104 174.604 176.600 0.180 0.000 0.942 12 K CA -1.678 54.746 56.287 0.228 0.000 0.808 12 K CB 2.015 34.627 32.500 0.188 0.000 1.189 12 K HN 0.107 nan 8.250 nan 0.000 0.428 13 P HA -0.236 nan 4.420 nan 0.000 0.217 13 P C -0.135 177.215 177.300 0.085 0.000 1.158 13 P CA 1.139 64.294 63.100 0.091 0.000 0.887 13 P CB 0.270 32.014 31.700 0.073 0.000 0.792 14 L N 0.334 121.611 121.223 0.089 0.000 2.255 14 L HA 0.310 4.940 4.340 0.484 0.000 0.289 14 L C -0.366 176.572 176.870 0.113 0.000 1.046 14 L CA -0.194 54.695 54.840 0.082 0.000 0.816 14 L CB 0.586 42.682 42.059 0.062 0.000 1.197 14 L HN -0.133 nan 8.230 nan 0.000 0.427 15 E N 6.926 127.197 120.200 0.118 0.000 3.386 15 E HA 0.335 4.975 4.350 0.484 0.000 0.236 15 E C -2.029 174.648 176.600 0.128 0.000 1.227 15 E CA -1.376 55.130 56.400 0.176 0.000 0.970 15 E CB 0.892 30.733 29.700 0.235 0.000 1.343 15 E HN 0.381 nan 8.360 nan 0.000 0.397 16 P HA -0.055 nan 4.420 nan 0.000 0.237 16 P C 0.242 177.549 177.300 0.011 0.000 1.178 16 P CA 0.543 63.665 63.100 0.036 0.000 0.766 16 P CB 0.183 31.894 31.700 0.018 0.000 0.876 17 N N -0.480 118.255 118.700 0.059 0.000 2.322 17 N HA 0.056 5.086 4.740 0.484 0.000 0.194 17 N C -0.088 175.437 175.510 0.025 0.000 1.126 17 N CA -0.115 52.917 53.050 -0.030 0.000 0.845 17 N CB -0.454 38.038 38.487 0.008 0.000 0.976 17 N HN 0.133 nan 8.380 nan 0.000 0.475 18 L N 0.818 122.101 121.223 0.100 0.000 2.381 18 L HA 0.535 5.165 4.340 0.484 0.000 0.274 18 L C -0.986 175.886 176.870 0.003 0.000 0.988 18 L CA -0.767 54.122 54.840 0.081 0.000 0.824 18 L CB 1.704 43.824 42.059 0.101 0.000 1.263 18 L HN -0.017 nan 8.230 nan 0.000 0.410 19 I N 6.114 126.668 120.570 -0.027 0.000 2.301 19 I HA 0.245 4.706 4.170 0.484 0.000 0.292 19 I C -0.489 175.606 176.117 -0.037 0.000 1.046 19 I CA -0.266 61.012 61.300 -0.038 0.000 1.282 19 I CB 0.592 38.561 38.000 -0.052 0.000 1.409 19 I HN 0.415 nan 8.210 nan 0.000 0.484 20 L N 7.511 128.711 121.223 -0.039 0.000 2.292 20 L HA 0.445 5.075 4.340 0.484 0.000 0.284 20 L C -0.131 176.715 176.870 -0.040 0.000 1.065 20 L CA -0.371 54.440 54.840 -0.049 0.000 0.806 20 L CB 0.803 42.831 42.059 -0.052 0.000 1.175 20 L HN 0.584 nan 8.230 nan 0.000 0.431 21 Q N 1.377 121.152 119.800 -0.042 0.000 2.423 21 Q HA 0.608 5.238 4.340 0.484 0.000 0.278 21 Q C 0.356 176.331 176.000 -0.043 0.000 1.097 21 Q CA -0.293 55.487 55.803 -0.038 0.000 0.809 21 Q CB 2.567 31.285 28.738 -0.033 0.000 1.391 21 Q HN 0.803 nan 8.270 nan 0.000 0.428 22 G N 1.901 110.677 108.800 -0.040 0.000 2.583 22 G HA2 -0.322 3.929 3.960 0.484 0.000 0.292 22 G HA3 -0.322 3.929 3.960 0.484 0.000 0.292 22 G C -0.056 174.823 174.900 -0.034 0.000 1.203 22 G CA 0.509 45.586 45.100 -0.039 0.000 0.987 22 G HN 0.736 nan 8.290 nan 0.000 0.554 23 D N 1.865 122.244 120.400 -0.034 0.000 2.339 23 D HA 0.449 5.380 4.640 0.484 0.000 0.217 23 D C 1.458 177.739 176.300 -0.032 0.000 1.050 23 D CA 0.874 54.859 54.000 -0.025 0.000 0.856 23 D CB -0.131 40.660 40.800 -0.015 0.000 0.922 23 D HN 0.868 nan 8.370 nan 0.000 0.518 24 A N 1.029 123.819 122.820 -0.050 0.000 2.511 24 A HA 0.399 5.010 4.320 0.484 0.000 0.242 24 A C -0.017 177.527 177.584 -0.067 0.000 1.069 24 A CA 0.121 52.115 52.037 -0.073 0.000 0.763 24 A CB -0.216 18.724 19.000 -0.099 0.000 1.001 24 A HN 0.259 nan 8.150 nan 0.000 0.498 25 L N 0.504 121.683 121.223 -0.073 0.000 2.518 25 L HA 0.762 5.392 4.340 0.484 0.000 0.257 25 L C -0.852 175.982 176.870 -0.059 0.000 0.980 25 L CA -0.890 53.920 54.840 -0.050 0.000 0.837 25 L CB 1.172 43.219 42.059 -0.020 0.000 1.410 25 L HN 0.306 nan 8.230 nan 0.000 0.410 26 V N 0.817 120.715 119.914 -0.028 0.000 2.481 26 V HA 0.710 5.120 4.120 0.484 0.000 0.286 26 V C 0.812 176.936 176.094 0.050 0.000 1.042 26 V CA 0.242 62.548 62.300 0.010 0.000 0.928 26 V CB 1.485 33.344 31.823 0.061 0.000 0.986 26 V HN 1.096 nan 8.190 nan 0.000 0.462 27 T N 0.942 115.539 114.554 0.072 0.000 2.824 27 T HA 0.290 4.930 4.350 0.484 0.000 0.277 27 T C 1.250 176.002 174.700 0.088 0.000 0.975 27 T CA 0.180 62.324 62.100 0.072 0.000 0.966 27 T CB 1.565 70.479 68.868 0.077 0.000 1.054 27 T HN 0.701 nan 8.240 nan 0.000 0.533 28 V N -0.390 119.568 119.914 0.073 0.000 2.970 28 V HA 0.207 4.617 4.120 0.484 0.000 0.260 28 V C 2.283 178.426 176.094 0.082 0.000 1.100 28 V CA 1.490 63.834 62.300 0.073 0.000 1.122 28 V CB -1.542 30.314 31.823 0.055 0.000 0.721 28 V HN 1.024 nan 8.190 nan 0.000 0.483 29 A N 0.007 122.881 122.820 0.089 0.000 2.238 29 A HA 0.476 5.086 4.320 0.484 0.000 0.208 29 A C 1.971 179.635 177.584 0.134 0.000 1.177 29 A CA 0.859 52.953 52.037 0.095 0.000 0.804 29 A CB -0.922 18.130 19.000 0.086 0.000 0.823 29 A HN 1.821 nan 8.150 nan 0.000 0.482 30 G N -1.529 107.369 108.800 0.162 0.000 2.132 30 G HA2 -0.169 4.081 3.960 0.484 0.000 0.234 30 G HA3 -0.169 4.081 3.960 0.484 0.000 0.234 30 G C 0.028 175.126 174.900 0.329 0.000 0.989 30 G CA 0.070 45.308 45.100 0.229 0.000 0.676 30 G HN 0.771 nan 8.290 nan 0.000 0.522 31 V N 1.064 121.142 119.914 0.274 0.000 2.465 31 V HA 0.581 4.991 4.120 0.484 0.000 0.279 31 V C 0.662 176.835 176.094 0.132 0.000 1.045 31 V CA -0.705 61.766 62.300 0.286 0.000 0.938 31 V CB 1.655 33.628 31.823 0.249 0.000 0.986 31 V HN 0.451 nan 8.190 nan 0.000 0.467 32 L N 5.813 127.034 121.223 -0.003 0.000 2.312 32 L HA 0.338 4.968 4.340 0.484 0.000 0.287 32 L C 0.296 177.027 176.870 -0.231 0.000 1.091 32 L CA 0.517 55.169 54.840 -0.314 0.000 0.846 32 L CB 0.441 41.952 42.059 -0.913 0.000 1.219 32 L HN 0.681 nan 8.230 nan 0.000 0.439 33 Q N 5.200 124.923 119.800 -0.129 0.000 2.389 33 Q HA 0.192 4.823 4.340 0.484 0.000 0.244 33 Q C 0.892 176.837 176.000 -0.092 0.000 1.056 33 Q CA -0.174 55.583 55.803 -0.075 0.000 0.908 33 Q CB 1.135 29.864 28.738 -0.015 0.000 1.273 33 Q HN 0.808 nan 8.270 nan 0.000 0.471 34 L N 1.009 122.169 121.223 -0.106 0.000 2.083 34 L HA -0.088 4.542 4.340 0.484 0.000 0.209 34 L C 1.202 178.048 176.870 -0.040 0.000 1.083 34 L CA 1.019 55.797 54.840 -0.104 0.000 0.752 34 L CB -0.321 41.657 42.059 -0.136 0.000 0.899 34 L HN 0.567 nan 8.230 nan 0.000 0.433 35 T N -3.540 111.037 114.554 0.039 0.000 2.912 35 T HA 0.331 4.971 4.350 0.484 0.000 0.288 35 T C -0.083 174.652 174.700 0.059 0.000 1.030 35 T CA -0.995 61.148 62.100 0.070 0.000 1.020 35 T CB 1.465 70.448 68.868 0.192 0.000 1.056 35 T HN -0.148 nan 8.240 nan 0.000 0.480 36 N N 0.839 119.564 118.700 0.042 0.000 2.301 36 N HA 0.250 5.281 4.740 0.484 0.000 0.267 36 N C -0.843 174.692 175.510 0.043 0.000 1.304 36 N CA 0.201 53.270 53.050 0.033 0.000 0.851 36 N CB 0.083 38.586 38.487 0.027 0.000 1.070 36 N HN 0.557 nan 8.380 nan 0.000 0.483 37 V N 2.211 122.149 119.914 0.039 0.000 2.588 37 V HA 0.246 4.656 4.120 0.484 0.000 0.304 37 V C 0.104 176.223 176.094 0.041 0.000 1.042 37 V CA -1.069 61.260 62.300 0.048 0.000 0.877 37 V CB 1.959 33.816 31.823 0.058 0.000 0.996 37 V HN 0.700 nan 8.190 nan 0.000 0.425 38 D N 3.414 123.840 120.400 0.043 0.000 2.440 38 D HA 0.130 5.061 4.640 0.484 0.000 0.269 38 D C 0.967 177.287 176.300 0.035 0.000 1.249 38 D CA -0.473 53.548 54.000 0.035 0.000 1.055 38 D CB 0.811 41.630 40.800 0.032 0.000 1.104 38 D HN 0.384 nan 8.370 nan 0.000 0.561 39 K N -0.982 119.435 120.400 0.029 0.000 2.283 39 K HA -0.054 4.556 4.320 0.484 0.000 0.202 39 K C 1.006 177.621 176.600 0.025 0.000 1.048 39 K CA 0.737 57.040 56.287 0.026 0.000 0.948 39 K CB -0.217 32.296 32.500 0.021 0.000 0.742 39 K HN 0.410 nan 8.250 nan 0.000 0.458 40 N N -0.979 117.738 118.700 0.028 0.000 2.398 40 N HA 0.030 5.060 4.740 0.484 0.000 0.188 40 N C 0.519 176.046 175.510 0.027 0.000 1.122 40 N CA 0.415 53.480 53.050 0.025 0.000 0.866 40 N CB 0.875 39.380 38.487 0.029 0.000 0.970 40 N HN 0.288 nan 8.380 nan 0.000 0.462 41 G N 0.111 108.934 108.800 0.039 0.000 2.159 41 G HA2 -0.238 4.012 3.960 0.484 0.000 0.227 41 G HA3 -0.238 4.012 3.960 0.484 0.000 0.227 41 G C -0.157 174.811 174.900 0.115 0.000 0.986 41 G CA -0.262 44.868 45.100 0.051 0.000 0.651 41 G HN 0.130 nan 8.290 nan 0.000 0.523 42 V N 2.986 122.960 119.914 0.100 0.000 2.385 42 V HA 0.449 4.859 4.120 0.484 0.000 0.269 42 V C -1.125 175.020 176.094 0.085 0.000 1.043 42 V CA -1.446 60.922 62.300 0.115 0.000 0.906 42 V CB 1.279 33.151 31.823 0.082 0.000 0.995 42 V HN 0.240 nan 8.190 nan 0.000 0.467 43 P HA 0.278 nan 4.420 nan 0.000 0.274 43 P C -0.659 176.663 177.300 0.036 0.000 1.237 43 P CA -0.306 62.826 63.100 0.053 0.000 0.793 43 P CB 1.150 32.866 31.700 0.027 0.000 0.977 44 E N 1.402 121.623 120.200 0.036 0.000 2.244 44 E HA 0.474 5.114 4.350 0.484 0.000 0.266 44 E C -2.206 174.409 176.600 0.025 0.000 0.914 44 E CA -2.092 54.325 56.400 0.027 0.000 0.794 44 E CB 1.131 30.846 29.700 0.026 0.000 1.210 44 E HN 0.364 nan 8.360 nan 0.000 0.414 45 P HA 0.166 nan 4.420 nan 0.000 0.293 45 P C -0.541 176.765 177.300 0.009 0.000 1.304 45 P CA -0.416 62.690 63.100 0.009 0.000 0.767 45 P CB 0.413 32.111 31.700 -0.002 0.000 1.247 46 S N -3.525 112.177 115.700 0.003 0.000 3.587 46 S HA -0.139 4.621 4.470 0.484 0.000 0.337 46 S C 0.378 174.982 174.600 0.007 0.000 1.119 46 S CA 0.989 59.191 58.200 0.003 0.000 0.976 46 S CB -2.517 60.685 63.200 0.002 0.000 0.922 46 S HN 0.786 nan 8.310 nan 0.000 0.503 47 S N 0.077 115.785 115.700 0.013 0.000 2.501 47 S HA 0.840 5.600 4.470 0.484 0.000 0.301 47 S C -0.778 173.819 174.600 -0.005 0.000 1.096 47 S CA -0.696 57.511 58.200 0.012 0.000 1.063 47 S CB 1.483 64.702 63.200 0.032 0.000 1.042 47 S HN 0.669 nan 8.310 nan 0.000 0.494 48 L N 3.786 124.996 121.223 -0.021 0.000 2.505 48 L HA 0.862 5.492 4.340 0.484 0.000 0.266 48 L C -0.406 176.431 176.870 -0.056 0.000 0.954 48 L CA 0.254 55.065 54.840 -0.049 0.000 0.852 48 L CB 1.554 43.586 42.059 -0.045 0.000 1.282 48 L HN 0.794 nan 8.230 nan 0.000 0.403 49 G N 3.939 112.693 108.800 -0.077 0.000 2.660 49 G HA2 0.801 5.051 3.960 0.484 0.000 0.294 49 G HA3 0.801 5.051 3.960 0.484 0.000 0.294 49 G C -1.695 173.157 174.900 -0.080 0.000 1.369 49 G CA -0.832 44.225 45.100 -0.072 0.000 0.912 49 G HN 0.561 nan 8.290 nan 0.000 0.479 50 R N -0.618 119.846 120.500 -0.060 0.000 2.740 50 R HA 0.787 5.417 4.340 0.484 0.000 0.273 50 R C -1.241 175.034 176.300 -0.041 0.000 0.998 50 R CA -0.996 55.091 56.100 -0.021 0.000 0.900 50 R CB 2.620 32.933 30.300 0.021 0.000 1.223 50 R HN 0.820 nan 8.270 nan 0.000 0.466 51 A N 0.893 123.690 122.820 -0.039 0.000 2.381 51 A HA 0.602 5.213 4.320 0.484 0.000 0.299 51 A C -0.652 176.887 177.584 -0.075 0.000 1.049 51 A CA -0.686 51.307 52.037 -0.073 0.000 0.715 51 A CB 1.715 20.625 19.000 -0.150 0.000 1.222 51 A HN 0.721 nan 8.150 nan 0.000 0.428 52 T N -0.472 114.062 114.554 -0.032 0.000 2.893 52 T HA 0.564 5.204 4.350 0.484 0.000 0.293 52 T C -0.601 174.158 174.700 0.098 0.000 1.027 52 T CA -0.550 61.535 62.100 -0.025 0.000 0.988 52 T CB 0.987 69.775 68.868 -0.134 0.000 1.043 52 T HN 0.717 nan 8.240 nan 0.000 0.461 53 Y N 3.044 123.363 120.300 0.032 0.000 2.712 53 Y HA 0.241 5.079 4.550 0.479 0.000 0.333 53 Y C 1.871 177.684 175.900 -0.145 0.000 1.225 53 Y CA 0.377 58.374 58.100 -0.172 0.000 1.499 53 Y CB 0.887 39.009 38.460 -0.562 0.000 1.288 53 Y HN 0.961 nan 8.280 nan 0.000 0.575 54 S N 3.741 119.011 115.700 -0.716 0.000 2.428 54 S HA 0.088 4.848 4.470 0.484 0.000 0.230 54 S C 0.780 175.121 174.600 -0.433 0.000 1.014 54 S CA 0.224 58.144 58.200 -0.466 0.000 0.957 54 S CB -0.413 62.565 63.200 -0.371 0.000 0.784 54 S HN 0.775 nan 8.310 nan 0.000 0.499 55 A N 2.964 125.397 122.820 -0.645 0.000 2.289 55 A HA 0.683 5.293 4.320 0.484 0.000 0.298 55 A C -2.565 175.039 177.584 0.033 0.000 1.208 55 A CA -1.943 49.965 52.037 -0.215 0.000 0.845 55 A CB 0.034 18.978 19.000 -0.092 0.000 1.125 55 A HN 0.290 nan 8.150 nan 0.000 0.517 56 P HA 0.186 nan 4.420 nan 0.000 0.266 56 P C -0.804 176.732 177.300 0.392 0.000 1.193 56 P CA 0.456 63.678 63.100 0.203 0.000 0.770 56 P CB 0.336 32.113 31.700 0.129 0.000 0.836 57 I N 2.447 123.223 120.570 0.342 0.000 2.474 57 I HA 0.258 4.718 4.170 0.484 0.000 0.294 57 I C 0.321 176.377 176.117 -0.101 0.000 1.005 57 I CA -0.521 60.894 61.300 0.192 0.000 1.113 57 I CB 1.342 39.398 38.000 0.095 0.000 1.289 57 I HN 0.165 nan 8.210 nan 0.000 0.436 58 N N 5.192 123.572 118.700 -0.534 0.000 2.415 58 N HA 0.174 5.204 4.740 0.484 0.000 0.250 58 N C 0.475 175.707 175.510 -0.463 0.000 1.127 58 N CA 0.214 52.588 53.050 -1.128 0.000 0.945 58 N CB 0.677 38.440 38.487 -1.207 0.000 1.196 58 N HN 0.576 nan 8.380 nan 0.000 0.499 59 I N 3.812 124.170 120.570 -0.352 0.000 3.265 59 I HA 0.275 4.735 4.170 0.484 0.000 0.282 59 I C -0.046 176.141 176.117 0.117 0.000 1.207 59 I CA 0.259 61.526 61.300 -0.056 0.000 1.449 59 I CB 0.145 38.144 38.000 -0.002 0.000 1.121 59 I HN 0.528 nan 8.210 nan 0.000 0.442 60 W N -0.742 120.447 121.300 -0.185 0.000 2.988 60 W HA 0.522 5.469 4.660 0.477 0.000 0.355 60 W C -1.917 174.517 176.519 -0.141 0.000 1.233 60 W CA -1.079 56.197 57.345 -0.114 0.000 1.176 60 W CB 0.599 30.030 29.460 -0.049 0.000 1.477 60 W HN -0.101 nan 8.180 nan 0.000 0.582 61 D N 0.259 120.742 120.400 0.138 0.000 2.788 61 D HA 0.314 5.244 4.640 0.484 0.000 0.247 61 D C 0.875 177.247 176.300 0.121 0.000 1.236 61 D CA -0.143 53.813 54.000 -0.073 0.000 0.898 61 D CB 2.350 43.142 40.800 -0.013 0.000 1.401 61 D HN 0.380 nan 8.370 nan 0.000 0.549 62 S N 2.458 118.116 115.700 -0.070 0.000 2.428 62 S HA -0.053 4.707 4.470 0.484 0.000 0.230 62 S C 1.981 176.669 174.600 0.147 0.000 1.014 62 S CA 0.678 58.984 58.200 0.176 0.000 0.957 62 S CB -0.062 63.169 63.200 0.051 0.000 0.784 62 S HN 0.461 nan 8.310 nan 0.000 0.499 63 A N 2.125 124.988 122.820 0.073 0.000 1.930 63 A HA 0.004 4.614 4.320 0.484 0.000 0.217 63 A C 2.522 180.151 177.584 0.074 0.000 1.175 63 A CA 1.962 54.037 52.037 0.064 0.000 0.627 63 A CB -1.345 17.680 19.000 0.041 0.000 0.815 63 A HN 0.762 nan 8.150 nan 0.000 0.443 64 T N -5.094 109.510 114.554 0.084 0.000 3.044 64 T HA 0.376 5.016 4.350 0.484 0.000 0.255 64 T C 1.626 176.390 174.700 0.107 0.000 1.073 64 T CA 1.195 63.344 62.100 0.082 0.000 1.125 64 T CB -0.018 68.891 68.868 0.068 0.000 0.908 64 T HN 1.662 nan 8.240 nan 0.000 0.480 65 G N 1.629 110.532 108.800 0.173 0.000 2.184 65 G HA2 -0.237 4.013 3.960 0.484 0.000 0.264 65 G HA3 -0.237 4.013 3.960 0.484 0.000 0.264 65 G C 0.112 175.111 174.900 0.165 0.000 0.975 65 G CA 0.405 45.618 45.100 0.188 0.000 0.642 65 G HN 0.665 nan 8.290 nan 0.000 0.536 66 L N 0.133 121.448 121.223 0.154 0.000 2.467 66 L HA 0.479 5.109 4.340 0.484 0.000 0.270 66 L C 0.745 177.731 176.870 0.193 0.000 1.205 66 L CA -0.225 54.692 54.840 0.128 0.000 0.828 66 L CB 0.822 42.933 42.059 0.088 0.000 1.101 66 L HN -0.011 nan 8.230 nan 0.000 0.479 67 V N 0.684 120.694 119.914 0.159 0.000 2.823 67 V HA 0.560 4.970 4.120 0.484 0.000 0.312 67 V C 0.239 176.448 176.094 0.191 0.000 1.072 67 V CA -0.879 61.549 62.300 0.213 0.000 0.937 67 V CB 1.807 33.741 31.823 0.186 0.000 1.013 67 V HN 0.920 nan 8.190 nan 0.000 0.430 68 A N 2.557 125.502 122.820 0.208 0.000 2.386 68 A HA 0.639 5.249 4.320 0.484 0.000 0.248 68 A C 0.417 178.177 177.584 0.294 0.000 1.082 68 A CA 0.003 52.157 52.037 0.195 0.000 0.789 68 A CB 0.318 19.417 19.000 0.166 0.000 1.025 68 A HN 0.770 nan 8.150 nan 0.000 0.490 69 S N -0.051 115.756 115.700 0.178 0.000 2.617 69 S HA 0.766 5.527 4.470 0.484 0.000 0.283 69 S C -0.583 174.100 174.600 0.138 0.000 1.189 69 S CA -0.201 58.071 58.200 0.119 0.000 1.036 69 S CB 0.588 63.755 63.200 -0.055 0.000 1.014 69 S HN 0.800 nan 8.310 nan 0.000 0.522 70 F N -0.611 119.303 119.950 -0.061 0.000 2.662 70 F HA 0.928 5.733 4.527 0.464 0.000 0.312 70 F C -0.869 174.696 175.800 -0.392 0.000 1.113 70 F CA -1.391 56.420 58.000 -0.314 0.000 0.951 70 F CB 0.941 39.774 39.000 -0.278 0.000 1.344 70 F HN 0.613 nan 8.300 nan 0.000 0.462 71 A N 1.088 123.574 122.820 -0.557 0.000 2.422 71 A HA 0.757 5.367 4.320 0.484 0.000 0.302 71 A C -1.162 176.117 177.584 -0.510 0.000 1.041 71 A CA -0.541 51.132 52.037 -0.606 0.000 0.708 71 A CB 1.665 20.093 19.000 -0.953 0.000 1.257 71 A HN 1.113 nan 8.150 nan 0.000 0.414 72 T N 0.073 114.590 114.554 -0.062 0.000 2.903 72 T HA 0.725 5.365 4.350 0.484 0.000 0.299 72 T C -0.979 173.945 174.700 0.374 0.000 1.093 72 T CA -0.251 61.986 62.100 0.229 0.000 1.002 72 T CB 1.483 70.552 68.868 0.335 0.000 1.127 72 T HN 1.217 nan 8.240 nan 0.000 0.488 73 S N 2.535 118.572 115.700 0.562 0.000 2.547 73 S HA 0.880 5.640 4.470 0.484 0.000 0.281 73 S C -1.540 173.426 174.600 0.609 0.000 1.118 73 S CA -0.690 57.736 58.200 0.377 0.000 0.947 73 S CB 0.316 63.675 63.200 0.264 0.000 1.053 73 S HN 0.622 nan 8.310 nan 0.000 0.482 74 F N 1.256 121.427 119.950 0.368 0.000 2.686 74 F HA 0.715 5.583 4.527 0.568 0.000 0.311 74 F C -0.820 175.146 175.800 0.277 0.000 1.128 74 F CA -1.250 56.991 58.000 0.401 0.000 0.946 74 F CB 1.236 40.529 39.000 0.489 0.000 1.336 74 F HN 0.557 nan 8.300 nan 0.000 0.457 75 R N 1.986 122.760 120.500 0.456 0.000 2.480 75 R HA 0.721 5.351 4.340 0.484 0.000 0.306 75 R C -2.058 174.482 176.300 0.400 0.000 0.958 75 R CA -0.617 55.682 56.100 0.332 0.000 0.861 75 R CB 1.519 32.027 30.300 0.347 0.000 1.171 75 R HN 0.821 nan 8.270 nan 0.000 0.445 76 F N -0.052 119.982 119.950 0.138 0.000 2.613 76 F HA 0.617 5.483 4.527 0.564 0.000 0.310 76 F C -1.562 174.284 175.800 0.077 0.000 1.085 76 F CA -0.755 57.178 58.000 -0.112 0.000 0.945 76 F CB 2.189 41.102 39.000 -0.144 0.000 1.298 76 F HN 0.219 nan 8.300 nan 0.000 0.455 77 T N 3.990 118.589 114.554 0.075 0.000 2.841 77 T HA 0.619 5.259 4.350 0.484 0.000 0.283 77 T C -0.686 174.201 174.700 0.311 0.000 1.000 77 T CA -0.430 61.819 62.100 0.249 0.000 0.977 77 T CB 1.393 70.560 68.868 0.497 0.000 0.979 77 T HN 0.582 nan 8.240 nan 0.000 0.446 78 I N 3.486 124.254 120.570 0.330 0.000 2.382 78 I HA 0.367 4.827 4.170 0.484 0.000 0.286 78 I C -1.210 175.045 176.117 0.230 0.000 1.002 78 I CA -0.939 60.527 61.300 0.277 0.000 1.135 78 I CB 1.111 39.341 38.000 0.384 0.000 1.288 78 I HN 0.608 nan 8.210 nan 0.000 0.448 79 Y N 7.037 127.365 120.300 0.045 0.000 2.352 79 Y HA 0.754 5.592 4.550 0.481 0.000 0.339 79 Y C -0.675 175.221 175.900 -0.006 0.000 0.992 79 Y CA -0.928 57.188 58.100 0.028 0.000 1.100 79 Y CB 1.613 40.097 38.460 0.040 0.000 1.192 79 Y HN 0.544 nan 8.280 nan 0.000 0.458 80 A N 8.430 130.761 122.820 -0.815 0.000 2.319 80 A HA 0.537 5.148 4.320 0.484 0.000 0.310 80 A C -2.363 174.669 177.584 -0.921 0.000 1.152 80 A CA -1.769 49.870 52.037 -0.664 0.000 0.783 80 A CB 1.125 19.942 19.000 -0.304 0.000 1.184 80 A HN 0.638 nan 8.150 nan 0.000 0.474 81 P HA -0.063 nan 4.420 nan 0.000 0.223 81 P C -0.028 177.163 177.300 -0.183 0.000 1.151 81 P CA 0.988 63.878 63.100 -0.350 0.000 0.787 81 P CB 0.267 31.907 31.700 -0.100 0.000 0.788 82 N N 0.065 118.663 118.700 -0.171 0.000 2.540 82 N HA 0.144 5.174 4.740 0.484 0.000 0.275 82 N C 0.254 175.703 175.510 -0.101 0.000 1.053 82 N CA -0.499 52.490 53.050 -0.101 0.000 0.876 82 N CB 0.862 39.315 38.487 -0.058 0.000 1.284 82 N HN -0.262 nan 8.380 nan 0.000 0.518 83 I N 3.115 123.627 120.570 -0.097 0.000 3.176 83 I HA 0.019 4.479 4.170 0.484 0.000 0.275 83 I C 1.776 177.858 176.117 -0.058 0.000 1.298 83 I CA 0.705 61.951 61.300 -0.089 0.000 1.445 83 I CB 0.091 38.037 38.000 -0.090 0.000 1.075 83 I HN 0.663 nan 8.210 nan 0.000 0.482 84 A N -0.886 121.909 122.820 -0.042 0.000 2.123 84 A HA 0.094 4.704 4.320 0.484 0.000 0.214 84 A C 1.215 178.795 177.584 -0.006 0.000 1.152 84 A CA 1.048 53.070 52.037 -0.025 0.000 0.728 84 A CB -0.601 18.387 19.000 -0.020 0.000 0.814 84 A HN 0.421 nan 8.150 nan 0.000 0.464 85 T N -0.321 114.229 114.554 -0.007 0.000 3.226 85 T HA 0.610 5.250 4.350 0.484 0.000 0.378 85 T C -0.452 174.259 174.700 0.018 0.000 1.380 85 T CA -0.501 61.612 62.100 0.022 0.000 1.396 85 T CB -0.474 68.401 68.868 0.011 0.000 1.044 85 T HN 0.529 nan 8.240 nan 0.000 0.586 86 I N -0.479 120.123 120.570 0.054 0.000 2.892 86 I HA 1.036 5.496 4.170 0.484 0.000 0.306 86 I C -0.608 175.581 176.117 0.119 0.000 1.078 86 I CA -1.561 59.767 61.300 0.046 0.000 1.032 86 I CB 2.034 40.044 38.000 0.016 0.000 1.229 86 I HN 0.771 nan 8.210 nan 0.000 0.435 87 A N 2.911 125.793 122.820 0.103 0.000 2.549 87 A HA 0.281 4.892 4.320 0.484 0.000 0.297 87 A C -0.931 176.743 177.584 0.149 0.000 0.983 87 A CA -0.526 51.573 52.037 0.102 0.000 0.654 87 A CB 0.806 19.739 19.000 -0.111 0.000 1.319 87 A HN 0.831 nan 8.150 nan 0.000 0.428 88 D N -0.242 120.251 120.400 0.155 0.000 2.422 88 D HA 0.414 5.344 4.640 0.484 0.000 0.218 88 D C 0.872 177.279 176.300 0.179 0.000 1.047 88 D CA 1.778 55.847 54.000 0.115 0.000 0.885 88 D CB 1.247 42.058 40.800 0.018 0.000 1.035 88 D HN 1.507 nan 8.370 nan 0.000 0.502 89 G N 0.648 109.561 108.800 0.187 0.000 2.369 89 G HA2 0.273 4.523 3.960 0.484 0.000 0.307 89 G HA3 0.273 4.523 3.960 0.484 0.000 0.307 89 G C -1.784 173.075 174.900 -0.068 0.000 1.327 89 G CA -0.562 44.669 45.100 0.218 0.000 0.963 89 G HN 0.144 nan 8.290 nan 0.000 0.590 90 L N -2.142 119.115 121.223 0.056 0.000 2.279 90 L HA 1.102 5.732 4.340 0.484 0.000 0.262 90 L C 0.123 177.075 176.870 0.136 0.000 1.019 90 L CA -0.592 54.219 54.840 -0.048 0.000 0.823 90 L CB 1.911 43.859 42.059 -0.184 0.000 1.358 90 L HN 2.131 nan 8.230 nan 0.000 0.432 91 A N 0.800 123.705 122.820 0.141 0.000 2.572 91 A HA 0.741 5.352 4.320 0.484 0.000 0.295 91 A C -1.638 176.138 177.584 0.321 0.000 1.072 91 A CA -0.401 51.799 52.037 0.272 0.000 0.691 91 A CB 1.169 20.255 19.000 0.143 0.000 1.291 91 A HN 0.818 nan 8.150 nan 0.000 0.404 92 F N 2.397 122.489 119.950 0.236 0.000 2.404 92 F HA 0.785 5.393 4.527 0.136 0.000 0.339 92 F C -0.794 175.073 175.800 0.113 0.000 1.105 92 F CA -1.092 56.879 58.000 -0.049 0.000 1.087 92 F CB 0.891 39.912 39.000 0.035 0.000 1.143 92 F HN 0.629 nan 8.300 nan 0.000 0.491 93 F N 4.276 123.540 119.950 -1.143 0.000 2.645 93 F HA 0.791 5.525 4.527 0.345 0.000 0.310 93 F C -2.459 172.851 175.800 -0.816 0.000 1.102 93 F CA -1.733 55.837 58.000 -0.717 0.000 0.952 93 F CB 1.070 39.830 39.000 -0.402 0.000 1.326 93 F HN 0.283 nan 8.300 nan 0.000 0.456 94 L N 2.656 123.661 121.223 -0.365 0.000 2.333 94 L HA 0.956 5.586 4.340 0.484 0.000 0.280 94 L C -0.112 176.756 176.870 -0.004 0.000 1.004 94 L CA -0.474 54.188 54.840 -0.296 0.000 0.820 94 L CB 1.369 43.296 42.059 -0.220 0.000 1.247 94 L HN 1.107 nan 8.230 nan 0.000 0.416 95 A N 3.559 126.383 122.820 0.008 0.000 2.588 95 A HA 0.952 5.563 4.320 0.484 0.000 0.290 95 A C -2.944 174.673 177.584 0.055 0.000 1.136 95 A CA -1.554 50.541 52.037 0.097 0.000 0.681 95 A CB 1.222 20.350 19.000 0.214 0.000 1.282 95 A HN 0.413 nan 8.150 nan 0.000 0.421 96 P HA 0.184 nan 4.420 nan 0.000 0.269 96 P C 1.075 178.399 177.300 0.040 0.000 1.217 96 P CA -0.150 62.984 63.100 0.057 0.000 0.783 96 P CB 0.474 32.206 31.700 0.053 0.000 0.898 97 V N 1.801 121.741 119.914 0.043 0.000 2.324 97 V HA -0.283 4.127 4.120 0.484 0.000 0.250 97 V C 1.956 178.047 176.094 -0.005 0.000 1.060 97 V CA 2.787 65.098 62.300 0.019 0.000 1.042 97 V CB -1.410 30.421 31.823 0.013 0.000 0.650 97 V HN 0.705 nan 8.190 nan 0.000 0.450 98 A N 0.080 122.898 122.820 -0.004 0.000 2.327 98 A HA 0.226 4.836 4.320 0.484 0.000 0.228 98 A C 1.258 178.837 177.584 -0.008 0.000 1.275 98 A CA 0.563 52.592 52.037 -0.014 0.000 0.875 98 A CB -0.468 18.520 19.000 -0.020 0.000 0.925 98 A HN 0.612 nan 8.150 nan 0.000 0.493 99 S N -0.176 115.529 115.700 0.008 0.000 2.573 99 S HA 0.578 5.338 4.470 0.484 0.000 0.277 99 S C 0.106 174.700 174.600 -0.010 0.000 1.346 99 S CA 0.144 58.347 58.200 0.004 0.000 1.034 99 S CB 1.038 64.258 63.200 0.033 0.000 0.879 99 S HN 1.323 nan 8.310 nan 0.000 0.528 100 A N 2.329 125.124 122.820 -0.041 0.000 2.515 100 A HA 0.820 5.430 4.320 0.484 0.000 0.296 100 A C -3.033 174.492 177.584 -0.099 0.000 1.094 100 A CA -2.250 49.755 52.037 -0.053 0.000 0.718 100 A CB 0.502 19.474 19.000 -0.046 0.000 1.307 100 A HN 0.673 nan 8.150 nan 0.000 0.408 101 P HA 0.106 nan 4.420 nan 0.000 0.261 101 P C -0.601 176.613 177.300 -0.143 0.000 1.173 101 P CA 0.531 63.544 63.100 -0.146 0.000 0.760 101 P CB 0.460 32.097 31.700 -0.105 0.000 0.783 102 D N 0.235 120.518 120.400 -0.194 0.000 2.360 102 D HA 0.128 5.058 4.640 0.484 0.000 0.289 102 D C 0.478 176.693 176.300 -0.141 0.000 1.183 102 D CA -0.218 53.682 54.000 -0.166 0.000 1.082 102 D CB -0.211 40.462 40.800 -0.211 0.000 1.146 102 D HN 0.167 nan 8.370 nan 0.000 0.545 103 S N -1.468 114.128 115.700 -0.173 0.000 2.572 103 S HA 0.465 5.225 4.470 0.484 0.000 0.279 103 S C 0.541 175.176 174.600 0.058 0.000 1.341 103 S CA -0.259 57.854 58.200 -0.145 0.000 1.043 103 S CB 0.517 63.410 63.200 -0.512 0.000 0.887 103 S HN 0.368 nan 8.310 nan 0.000 0.516 104 G N 2.139 111.011 108.800 0.120 0.000 2.666 104 G HA2 0.544 4.794 3.960 0.484 0.000 0.207 104 G HA3 0.544 4.794 3.960 0.484 0.000 0.207 104 G C 0.901 175.936 174.900 0.224 0.000 1.481 104 G CA 0.024 45.199 45.100 0.124 0.000 1.071 104 G HN 1.399 nan 8.290 nan 0.000 0.572 105 G N -0.436 108.422 108.800 0.097 0.000 2.661 105 G HA2 -0.066 4.185 3.960 0.484 0.000 0.327 105 G HA3 -0.066 4.185 3.960 0.484 0.000 0.327 105 G C 1.561 176.473 174.900 0.021 0.000 1.320 105 G CA 1.260 46.377 45.100 0.028 0.000 0.997 105 G HN 1.760 nan 8.290 nan 0.000 0.543 106 G N -0.886 107.876 108.800 -0.063 0.000 2.535 106 G HA2 0.143 4.393 3.960 0.484 0.000 0.218 106 G HA3 0.143 4.393 3.960 0.484 0.000 0.218 106 G C 1.383 176.291 174.900 0.013 0.000 1.122 106 G CA 1.377 46.479 45.100 0.002 0.000 0.769 106 G HN 0.485 nan 8.290 nan 0.000 0.549 107 F N -0.369 119.704 119.950 0.205 0.000 2.780 107 F HA 0.335 5.149 4.527 0.477 0.000 0.299 107 F C 1.512 177.314 175.800 0.004 0.000 1.146 107 F CA -0.153 57.893 58.000 0.076 0.000 1.428 107 F CB -0.000 39.023 39.000 0.039 0.000 1.115 107 F HN -0.087 nan 8.300 nan 0.000 0.583 108 L N 0.068 121.359 121.223 0.114 0.000 4.232 108 L HA -0.315 4.316 4.340 0.484 0.000 0.415 108 L C 1.461 178.252 176.870 -0.131 0.000 1.168 108 L CA 0.484 55.313 54.840 -0.018 0.000 0.966 108 L CB -2.270 39.785 42.059 -0.008 0.000 2.052 108 L HN 0.517 nan 8.230 nan 0.000 0.887 109 G N -0.819 107.917 108.800 -0.106 0.000 2.168 109 G HA2 -0.341 3.909 3.960 0.484 0.000 0.263 109 G HA3 -0.341 3.909 3.960 0.484 0.000 0.263 109 G C 0.564 175.217 174.900 -0.412 0.000 0.977 109 G CA 0.636 45.605 45.100 -0.219 0.000 0.659 109 G HN 0.430 nan 8.290 nan 0.000 0.533 110 L N -2.156 118.760 121.223 -0.511 0.000 2.749 110 L HA 0.530 5.160 4.340 0.484 0.000 0.242 110 L C 0.440 176.432 176.870 -1.463 0.000 1.103 110 L CA 0.012 54.238 54.840 -1.023 0.000 0.906 110 L CB 0.330 41.633 42.059 -1.260 0.000 1.228 110 L HN 0.141 nan 8.230 nan 0.000 0.517 111 F N -1.526 118.171 119.950 -0.422 0.000 2.629 111 F HA 0.347 5.159 4.527 0.475 0.000 0.316 111 F C 0.631 176.236 175.800 -0.325 0.000 1.081 111 F CA -0.935 56.686 58.000 -0.632 0.000 0.954 111 F CB 0.983 39.597 39.000 -0.644 0.000 1.337 111 F HN -0.279 nan 8.300 nan 0.000 0.474 112 D N -0.413 120.030 120.400 0.072 0.000 2.392 112 D HA 0.124 5.054 4.640 0.484 0.000 0.206 112 D C 0.158 176.273 176.300 -0.307 0.000 1.046 112 D CA 0.810 54.713 54.000 -0.161 0.000 0.865 112 D CB 0.742 41.558 40.800 0.026 0.000 0.969 112 D HN 0.459 nan 8.370 nan 0.000 0.509 113 S N -1.330 114.398 115.700 0.046 0.000 2.661 113 S HA 0.547 5.307 4.470 0.484 0.000 0.268 113 S C 0.715 175.434 174.600 0.199 0.000 1.162 113 S CA -0.196 58.135 58.200 0.218 0.000 0.817 113 S CB 1.392 64.683 63.200 0.151 0.000 1.141 113 S HN -0.105 nan 8.310 nan 0.000 0.477 114 A N 0.380 123.332 122.820 0.221 0.000 2.015 114 A HA 0.324 4.935 4.320 0.484 0.000 0.219 114 A C 0.942 178.528 177.584 0.004 0.000 1.163 114 A CA 1.304 53.379 52.037 0.063 0.000 0.646 114 A CB -1.046 18.138 19.000 0.307 0.000 0.806 114 A HN 1.028 nan 8.150 nan 0.000 0.448 115 V N 0.914 120.871 119.914 0.070 0.000 2.655 115 V HA 0.196 4.607 4.120 0.484 0.000 0.300 115 V C 0.964 177.097 176.094 0.064 0.000 1.044 115 V CA -0.188 62.146 62.300 0.057 0.000 1.095 115 V CB 0.946 32.808 31.823 0.064 0.000 0.952 115 V HN 0.361 nan 8.190 nan 0.000 0.485 116 S N 2.677 118.394 115.700 0.030 0.000 2.562 116 S HA 0.543 5.304 4.470 0.484 0.000 0.281 116 S C 0.277 174.921 174.600 0.073 0.000 1.333 116 S CA 0.275 58.505 58.200 0.050 0.000 1.052 116 S CB 0.342 63.551 63.200 0.015 0.000 0.884 116 S HN 1.323 nan 8.310 nan 0.000 0.506 117 G N 2.033 110.903 108.800 0.117 0.000 2.728 117 G HA2 0.377 4.628 3.960 0.484 0.000 0.294 117 G HA3 0.377 4.628 3.960 0.484 0.000 0.294 117 G C 0.275 175.187 174.900 0.019 0.000 1.398 117 G CA -0.558 44.534 45.100 -0.013 0.000 1.183 117 G HN 0.616 nan 8.290 nan 0.000 0.578 118 S N 1.100 116.805 115.700 0.009 0.000 2.469 118 S HA -0.099 4.661 4.470 0.484 0.000 0.238 118 S C 2.276 176.893 174.600 0.029 0.000 0.998 118 S CA 1.526 59.750 58.200 0.041 0.000 0.957 118 S CB 0.064 63.280 63.200 0.026 0.000 0.764 118 S HN 0.640 nan 8.310 nan 0.000 0.514 119 T N 1.037 115.556 114.554 -0.058 0.000 3.023 119 T HA 0.029 4.669 4.350 0.484 0.000 0.266 119 T C 1.174 175.853 174.700 -0.035 0.000 1.093 119 T CA 0.599 62.654 62.100 -0.074 0.000 1.129 119 T CB -0.309 68.478 68.868 -0.136 0.000 0.899 119 T HN 0.399 nan 8.240 nan 0.000 0.491 120 Y N 1.729 122.061 120.300 0.053 0.000 2.165 120 Y HA -0.105 4.743 4.550 0.497 0.000 0.286 120 Y C 1.595 177.514 175.900 0.032 0.000 1.155 120 Y CA 0.315 58.442 58.100 0.045 0.000 1.164 120 Y CB -0.824 37.721 38.460 0.142 0.000 0.978 120 Y HN 0.266 nan 8.280 nan 0.000 0.513 121 Q N 0.276 120.204 119.800 0.214 0.000 2.416 121 Q HA -0.198 4.432 4.340 0.484 0.000 0.319 121 Q C -0.740 175.342 176.000 0.137 0.000 1.318 121 Q CA 0.836 56.731 55.803 0.154 0.000 0.915 121 Q CB -1.992 26.820 28.738 0.122 0.000 1.184 121 Q HN 0.267 nan 8.270 nan 0.000 0.444 122 T N -0.102 114.549 114.554 0.162 0.000 2.848 122 T HA 0.580 5.220 4.350 0.484 0.000 0.285 122 T C -0.316 174.473 174.700 0.149 0.000 0.995 122 T CA -0.559 61.596 62.100 0.092 0.000 0.970 122 T CB 2.068 70.869 68.868 -0.112 0.000 0.976 122 T HN 0.052 nan 8.240 nan 0.000 0.441 123 V N 2.441 122.425 119.914 0.116 0.000 2.495 123 V HA 0.909 5.319 4.120 0.484 0.000 0.298 123 V C -0.203 175.982 176.094 0.150 0.000 1.031 123 V CA -0.632 61.747 62.300 0.131 0.000 0.871 123 V CB 1.503 33.369 31.823 0.072 0.000 0.988 123 V HN 1.119 nan 8.190 nan 0.000 0.432 124 A N 4.008 126.949 122.820 0.201 0.000 2.539 124 A HA 0.877 5.488 4.320 0.484 0.000 0.296 124 A C -1.321 176.428 177.584 0.275 0.000 1.073 124 A CA -0.566 51.605 52.037 0.223 0.000 0.700 124 A CB 2.165 21.274 19.000 0.183 0.000 1.296 124 A HN 0.613 nan 8.150 nan 0.000 0.405 125 V N 2.754 122.864 119.914 0.326 0.000 2.328 125 V HA 0.348 4.759 4.120 0.484 0.000 0.278 125 V C 0.135 176.252 176.094 0.039 0.000 1.021 125 V CA -0.348 62.116 62.300 0.274 0.000 0.838 125 V CB 0.845 32.903 31.823 0.391 0.000 0.999 125 V HN 0.999 nan 8.190 nan 0.000 0.447 126 E N 4.282 124.422 120.200 -0.099 0.000 2.283 126 E HA 0.603 5.243 4.350 0.484 0.000 0.271 126 E C -1.491 174.751 176.600 -0.596 0.000 1.031 126 E CA -0.650 55.654 56.400 -0.160 0.000 0.868 126 E CB 1.400 31.100 29.700 -0.000 0.000 1.094 126 E HN 0.431 nan 8.360 nan 0.000 0.401 127 F N 1.389 121.294 119.950 -0.074 0.000 2.564 127 F HA 0.215 4.928 4.527 0.310 0.000 0.368 127 F C -0.456 175.407 175.800 0.104 0.000 1.127 127 F CA -1.017 56.842 58.000 -0.235 0.000 1.170 127 F CB 1.205 39.866 39.000 -0.566 0.000 1.397 127 F HN 0.424 nan 8.300 nan 0.000 0.493 128 D N 1.611 122.102 120.400 0.151 0.000 2.317 128 D HA 0.180 5.110 4.640 0.484 0.000 0.234 128 D C 0.889 177.280 176.300 0.152 0.000 1.112 128 D CA -0.105 53.914 54.000 0.032 0.000 0.840 128 D CB 1.492 42.079 40.800 -0.355 0.000 1.078 128 D HN 0.514 nan 8.370 nan 0.000 0.486 129 T N 0.970 115.677 114.554 0.256 0.000 3.145 129 T HA 0.162 4.802 4.350 0.484 0.000 0.255 129 T C 0.071 174.900 174.700 0.215 0.000 1.039 129 T CA -0.372 61.852 62.100 0.208 0.000 0.928 129 T CB -0.364 68.641 68.868 0.228 0.000 1.029 129 T HN 0.358 nan 8.240 nan 0.000 0.554 130 Y N 0.863 121.205 120.300 0.069 0.000 2.441 130 Y HA 0.473 5.311 4.550 0.480 0.000 0.334 130 Y C -0.999 174.929 175.900 0.046 0.000 1.061 130 Y CA -1.397 56.727 58.100 0.040 0.000 1.032 130 Y CB 1.754 40.225 38.460 0.019 0.000 1.266 130 Y HN 0.127 nan 8.280 nan 0.000 0.441 131 E N 4.390 124.312 120.200 -0.463 0.000 2.129 131 E HA 0.170 4.810 4.350 0.484 0.000 0.283 131 E C -1.217 175.144 176.600 -0.399 0.000 1.080 131 E CA -0.192 56.011 56.400 -0.329 0.000 0.867 131 E CB 0.219 29.720 29.700 -0.332 0.000 1.056 131 E HN 0.721 nan 8.360 nan 0.000 0.404 132 N N 2.930 121.548 118.700 -0.136 0.000 2.527 132 N HA 0.036 5.066 4.740 0.484 0.000 0.236 132 N C 0.749 176.102 175.510 -0.262 0.000 0.999 132 N CA -0.157 52.741 53.050 -0.253 0.000 0.935 132 N CB 1.460 39.620 38.487 -0.545 0.000 1.132 132 N HN 0.513 nan 8.380 nan 0.000 0.511 133 T N -2.084 112.329 114.554 -0.236 0.000 2.821 133 T HA -0.106 4.534 4.350 0.484 0.000 0.267 133 T C 1.566 176.189 174.700 -0.128 0.000 1.046 133 T CA 0.745 62.748 62.100 -0.162 0.000 1.139 133 T CB -0.204 68.582 68.868 -0.136 0.000 0.871 133 T HN 0.181 nan 8.240 nan 0.000 0.454 134 V N 0.664 120.461 119.914 -0.194 0.000 3.444 134 V HA 0.098 4.508 4.120 0.484 0.000 0.271 134 V C 1.161 177.345 176.094 0.151 0.000 1.188 134 V CA 0.794 63.054 62.300 -0.067 0.000 1.168 134 V CB -1.131 30.662 31.823 -0.050 0.000 0.810 134 V HN 0.449 nan 8.190 nan 0.000 0.500 135 F N -0.639 119.282 119.950 -0.048 0.000 2.664 135 F HA 0.283 5.101 4.527 0.485 0.000 0.303 135 F C 1.605 177.364 175.800 -0.069 0.000 1.092 135 F CA -0.550 57.415 58.000 -0.059 0.000 1.305 135 F CB -1.256 37.700 39.000 -0.073 0.000 1.054 135 F HN 0.111 nan 8.300 nan 0.000 0.565 136 T N 0.581 115.181 114.554 0.076 0.000 4.146 136 T HA -0.220 4.421 4.350 0.484 0.000 0.336 136 T C -0.046 174.613 174.700 -0.069 0.000 0.762 136 T CA 0.633 62.726 62.100 -0.012 0.000 1.914 136 T CB -1.432 67.431 68.868 -0.007 0.000 1.897 136 T HN 0.150 nan 8.240 nan 0.000 0.862 137 D N 2.312 122.677 120.400 -0.059 0.000 2.488 137 D HA 0.194 5.125 4.640 0.484 0.000 0.238 137 D C -1.423 174.672 176.300 -0.341 0.000 1.138 137 D CA -1.041 52.856 54.000 -0.172 0.000 0.873 137 D CB 0.648 41.434 40.800 -0.023 0.000 1.183 137 D HN 0.240 nan 8.370 nan 0.000 0.458 138 P HA 0.133 nan 4.420 nan 0.000 0.273 138 P C -2.224 174.667 177.300 -0.682 0.000 1.250 138 P CA -1.295 61.392 63.100 -0.688 0.000 0.793 138 P CB -0.068 31.016 31.700 -1.027 0.000 1.011 139 P HA -0.015 nan 4.420 nan 0.000 0.250 139 P C -0.761 176.411 177.300 -0.213 0.000 1.239 139 P CA 1.229 64.130 63.100 -0.332 0.000 0.756 139 P CB -0.772 30.849 31.700 -0.133 0.000 1.013 140 Y N -4.909 115.394 120.300 0.004 0.000 2.655 140 Y HA 0.520 5.358 4.550 0.480 0.000 0.336 140 Y C 0.318 176.317 175.900 0.165 0.000 1.154 140 Y CA -1.925 56.197 58.100 0.037 0.000 1.055 140 Y CB -0.178 38.297 38.460 0.025 0.000 1.295 140 Y HN -0.352 nan 8.280 nan 0.000 0.465 141 T N 0.077 114.798 114.554 0.278 0.000 2.940 141 T HA 0.428 5.069 4.350 0.484 0.000 0.309 141 T C -0.570 174.407 174.700 0.462 0.000 1.056 141 T CA 0.127 62.354 62.100 0.212 0.000 1.137 141 T CB 0.057 68.832 68.868 -0.155 0.000 0.976 141 T HN 1.112 nan 8.240 nan 0.000 0.547 142 H N 0.106 119.465 119.070 0.481 0.000 3.003 142 H HA 0.503 5.354 4.556 0.491 0.000 0.327 142 H C -1.680 173.858 175.328 0.350 0.000 1.353 142 H CA -1.269 55.037 56.048 0.429 0.000 1.142 142 H CB 0.730 30.658 29.762 0.276 0.000 1.864 142 H HN 0.599 nan 8.280 nan 0.000 0.529 143 I N 0.793 121.486 120.570 0.204 0.000 2.498 143 I HA 0.581 5.042 4.170 0.484 0.000 0.301 143 I C 0.553 176.630 176.117 -0.067 0.000 0.984 143 I CA -0.298 60.907 61.300 -0.158 0.000 1.204 143 I CB 1.942 39.799 38.000 -0.239 0.000 1.362 143 I HN 0.804 nan 8.210 nan 0.000 0.471 144 G N 4.389 113.107 108.800 -0.137 0.000 2.696 144 G HA2 0.662 4.912 3.960 0.484 0.000 0.295 144 G HA3 0.662 4.912 3.960 0.484 0.000 0.295 144 G C -1.568 173.347 174.900 0.026 0.000 1.398 144 G CA -0.365 44.706 45.100 -0.048 0.000 0.920 144 G HN 0.174 nan 8.290 nan 0.000 0.492 145 F N 1.002 120.977 119.950 0.041 0.000 2.415 145 F HA 0.451 5.253 4.527 0.458 0.000 0.348 145 F C -0.424 175.405 175.800 0.048 0.000 1.119 145 F CA -1.685 56.349 58.000 0.057 0.000 1.069 145 F CB 2.073 41.117 39.000 0.074 0.000 1.124 145 F HN 0.129 nan 8.300 nan 0.000 0.472 146 D N 2.909 123.461 120.400 0.254 0.000 2.381 146 D HA 0.435 5.366 4.640 0.484 0.000 0.235 146 D C -0.716 175.680 176.300 0.160 0.000 1.068 146 D CA -0.139 53.939 54.000 0.131 0.000 0.832 146 D CB 2.365 43.249 40.800 0.140 0.000 1.101 146 D HN 0.109 nan 8.370 nan 0.000 0.515 147 V N 3.892 123.863 119.914 0.094 0.000 2.305 147 V HA 0.209 4.619 4.120 0.484 0.000 0.275 147 V C 0.354 176.510 176.094 0.103 0.000 1.020 147 V CA -0.829 61.539 62.300 0.114 0.000 0.811 147 V CB 0.596 32.472 31.823 0.089 0.000 1.031 147 V HN 0.543 nan 8.190 nan 0.000 0.439 148 N N 1.669 120.503 118.700 0.223 0.000 2.753 148 N HA -0.183 4.847 4.740 0.484 0.000 0.251 148 N C 0.091 175.678 175.510 0.128 0.000 1.097 148 N CA 1.623 54.876 53.050 0.338 0.000 0.786 148 N CB -0.601 38.041 38.487 0.258 0.000 1.137 148 N HN 0.764 nan 8.380 nan 0.000 0.566 149 S N -0.879 114.589 115.700 -0.388 0.000 2.533 149 S HA 0.504 5.264 4.470 0.484 0.000 0.271 149 S C 0.543 174.344 174.600 -1.332 0.000 1.143 149 S CA -0.700 57.035 58.200 -0.775 0.000 0.891 149 S CB 1.251 64.273 63.200 -0.296 0.000 1.105 149 S HN 0.039 nan 8.310 nan 0.000 0.468 150 I N 3.537 123.270 120.570 -1.394 0.000 2.676 150 I HA 0.160 4.620 4.170 0.484 0.000 0.259 150 I C 0.793 176.639 176.117 -0.451 0.000 1.194 150 I CA 1.093 61.846 61.300 -0.911 0.000 1.473 150 I CB -0.120 37.366 38.000 -0.857 0.000 1.096 150 I HN 0.572 nan 8.210 nan 0.000 0.443 151 S N 1.445 116.930 115.700 -0.359 0.000 2.686 151 S HA 0.130 4.890 4.470 0.484 0.000 0.324 151 S C 0.612 175.145 174.600 -0.112 0.000 1.172 151 S CA -0.230 57.882 58.200 -0.146 0.000 1.127 151 S CB -0.530 62.615 63.200 -0.091 0.000 1.338 151 S HN 0.305 nan 8.310 nan 0.000 0.547 152 S N 2.715 118.380 115.700 -0.058 0.000 2.573 152 S HA -0.028 4.732 4.470 0.484 0.000 0.297 152 S C 1.832 176.438 174.600 0.010 0.000 1.280 152 S CA -0.273 57.927 58.200 -0.001 0.000 1.061 152 S CB -0.070 63.150 63.200 0.033 0.000 0.812 152 S HN 0.744 nan 8.310 nan 0.000 0.500 153 I N 0.151 120.754 120.570 0.055 0.000 2.676 153 I HA 0.183 4.643 4.170 0.484 0.000 0.259 153 I C 0.739 176.892 176.117 0.059 0.000 1.194 153 I CA 0.958 62.295 61.300 0.063 0.000 1.473 153 I CB -0.035 38.024 38.000 0.098 0.000 1.096 153 I HN 0.369 nan 8.210 nan 0.000 0.443 154 K N 0.943 121.372 120.400 0.049 0.000 2.546 154 K HA 0.474 5.084 4.320 0.484 0.000 0.264 154 K C -0.914 175.621 176.600 -0.108 0.000 0.937 154 K CA -0.331 55.941 56.287 -0.024 0.000 0.833 154 K CB 2.085 34.579 32.500 -0.010 0.000 1.378 154 K HN 0.253 nan 8.250 nan 0.000 0.432 155 T N -1.286 113.216 114.554 -0.086 0.000 2.865 155 T HA 0.745 5.385 4.350 0.484 0.000 0.294 155 T C -1.324 173.380 174.700 0.007 0.000 1.119 155 T CA -0.730 61.339 62.100 -0.052 0.000 1.007 155 T CB 1.679 70.535 68.868 -0.019 0.000 1.225 155 T HN 0.400 nan 8.240 nan 0.000 0.515 156 V N -0.303 119.670 119.914 0.100 0.000 3.216 156 V HA 0.677 5.087 4.120 0.484 0.000 0.302 156 V C -1.137 175.133 176.094 0.293 0.000 1.286 156 V CA -1.233 61.165 62.300 0.162 0.000 1.048 156 V CB 2.268 34.148 31.823 0.095 0.000 1.081 156 V HN 1.249 nan 8.190 nan 0.000 0.442 157 K N 2.215 122.738 120.400 0.205 0.000 2.326 157 K HA 0.305 4.915 4.320 0.484 0.000 0.275 157 K C -1.506 175.186 176.600 0.153 0.000 1.018 157 K CA -0.124 56.243 56.287 0.133 0.000 0.962 157 K CB 0.612 32.939 32.500 -0.288 0.000 0.953 157 K HN 0.645 nan 8.250 nan 0.000 0.475 158 W N 3.454 124.646 121.300 -0.181 0.000 2.830 158 W HA 0.330 5.310 4.660 0.532 0.000 0.335 158 W C -1.528 174.715 176.519 -0.459 0.000 1.043 158 W CA -0.610 56.317 57.345 -0.696 0.000 1.239 158 W CB 1.132 30.413 29.460 -0.298 0.000 1.378 158 W HN 0.386 nan 8.180 nan 0.000 0.456 159 S N 6.662 121.871 115.700 -0.818 0.000 2.400 159 S HA 0.213 4.973 4.470 0.484 0.000 0.295 159 S C -0.265 173.959 174.600 -0.626 0.000 1.113 159 S CA -0.582 57.328 58.200 -0.483 0.000 1.064 159 S CB 0.230 63.398 63.200 -0.053 0.000 0.990 159 S HN 0.583 nan 8.310 nan 0.000 0.502 160 L N 4.290 124.949 121.223 -0.940 0.000 2.534 160 L HA 0.317 4.948 4.340 0.484 0.000 0.271 160 L C 0.302 176.962 176.870 -0.350 0.000 1.178 160 L CA 0.284 54.728 54.840 -0.660 0.000 0.907 160 L CB -0.002 41.663 42.059 -0.658 0.000 1.164 160 L HN 0.625 nan 8.230 nan 0.000 0.482 161 A N 4.819 127.348 122.820 -0.485 0.000 2.391 161 A HA 0.270 4.881 4.320 0.484 0.000 0.316 161 A C 0.095 177.528 177.584 -0.252 0.000 1.381 161 A CA -0.619 51.102 52.037 -0.527 0.000 0.998 161 A CB -0.435 17.965 19.000 -1.000 0.000 1.147 161 A HN 0.814 nan 8.150 nan 0.000 0.545 162 N N 2.161 120.786 118.700 -0.124 0.000 2.365 162 N HA 0.209 5.240 4.740 0.484 0.000 0.265 162 N C 1.314 176.883 175.510 0.098 0.000 1.288 162 N CA 1.787 54.831 53.050 -0.011 0.000 0.869 162 N CB 0.223 38.695 38.487 -0.025 0.000 1.071 162 N HN 1.261 nan 8.380 nan 0.000 0.480 163 G N 1.968 110.896 108.800 0.213 0.000 2.155 163 G HA2 -0.221 4.029 3.960 0.484 0.000 0.257 163 G HA3 -0.221 4.029 3.960 0.484 0.000 0.257 163 G C -0.366 174.627 174.900 0.154 0.000 0.983 163 G CA 0.224 45.490 45.100 0.276 0.000 0.676 163 G HN 0.620 nan 8.290 nan 0.000 0.528 164 E N -0.234 120.042 120.200 0.127 0.000 2.207 164 E HA 0.680 5.320 4.350 0.484 0.000 0.270 164 E C 0.356 177.095 176.600 0.231 0.000 0.927 164 E CA -0.116 56.355 56.400 0.119 0.000 0.799 164 E CB 1.734 31.440 29.700 0.010 0.000 1.172 164 E HN 0.721 nan 8.360 nan 0.000 0.404 165 A N 1.423 124.365 122.820 0.202 0.000 2.409 165 A HA 0.545 5.155 4.320 0.484 0.000 0.262 165 A C -0.111 177.534 177.584 0.102 0.000 1.113 165 A CA -0.122 52.028 52.037 0.189 0.000 0.790 165 A CB 0.185 19.266 19.000 0.135 0.000 1.046 165 A HN 0.529 nan 8.150 nan 0.000 0.496 166 A N 3.544 126.227 122.820 -0.228 0.000 2.288 166 A HA 0.605 5.215 4.320 0.484 0.000 0.320 166 A C -0.050 177.284 177.584 -0.418 0.000 1.217 166 A CA -0.696 50.987 52.037 -0.589 0.000 0.840 166 A CB 0.569 18.895 19.000 -1.124 0.000 1.179 166 A HN 0.754 nan 8.150 nan 0.000 0.504 167 K N 2.061 122.296 120.400 -0.275 0.000 2.240 167 K HA 0.523 5.133 4.320 0.484 0.000 0.271 167 K C -1.057 175.415 176.600 -0.212 0.000 1.018 167 K CA -0.445 55.743 56.287 -0.165 0.000 0.874 167 K CB 1.844 34.301 32.500 -0.071 0.000 1.098 167 K HN 0.421 nan 8.250 nan 0.000 0.458 168 V N 4.231 123.954 119.914 -0.318 0.000 2.483 168 V HA 0.396 4.806 4.120 0.484 0.000 0.295 168 V C -0.705 175.227 176.094 -0.269 0.000 1.035 168 V CA -1.019 61.052 62.300 -0.383 0.000 0.896 168 V CB 1.568 32.816 31.823 -0.959 0.000 0.986 168 V HN 0.548 nan 8.190 nan 0.000 0.447 169 L N 6.102 127.272 121.223 -0.089 0.000 2.381 169 L HA 0.700 5.330 4.340 0.484 0.000 0.274 169 L C -0.905 175.992 176.870 0.045 0.000 0.988 169 L CA 0.098 54.939 54.840 0.002 0.000 0.824 169 L CB 1.440 43.521 42.059 0.037 0.000 1.263 169 L HN 0.564 nan 8.230 nan 0.000 0.410 170 I N 4.148 124.753 120.570 0.058 0.000 2.465 170 I HA 0.604 5.065 4.170 0.484 0.000 0.291 170 I C -0.401 175.685 176.117 -0.051 0.000 1.014 170 I CA -0.351 60.992 61.300 0.073 0.000 1.093 170 I CB 2.274 40.366 38.000 0.154 0.000 1.267 170 I HN 0.740 nan 8.210 nan 0.000 0.431 171 T N 2.060 116.530 114.554 -0.140 0.000 2.903 171 T HA 0.561 5.201 4.350 0.484 0.000 0.299 171 T C -1.309 173.143 174.700 -0.413 0.000 1.093 171 T CA -0.819 61.086 62.100 -0.325 0.000 1.002 171 T CB 2.044 70.778 68.868 -0.224 0.000 1.127 171 T HN 0.412 nan 8.240 nan 0.000 0.488 172 Y N 2.274 122.098 120.300 -0.794 0.000 2.346 172 Y HA 0.525 5.367 4.550 0.486 0.000 0.332 172 Y C -0.833 174.822 175.900 -0.408 0.000 0.985 172 Y CA -1.092 56.607 58.100 -0.669 0.000 1.112 172 Y CB 1.615 39.505 38.460 -0.951 0.000 1.170 172 Y HN 0.837 nan 8.280 nan 0.000 0.447 173 N N 3.547 121.760 118.700 -0.811 0.000 2.527 173 N HA 0.059 5.090 4.740 0.484 0.000 0.236 173 N C 0.675 175.762 175.510 -0.705 0.000 0.999 173 N CA 0.547 53.251 53.050 -0.577 0.000 0.935 173 N CB 1.469 39.733 38.487 -0.372 0.000 1.132 173 N HN 0.842 nan 8.380 nan 0.000 0.511 174 S N 2.818 118.278 115.700 -0.400 0.000 2.419 174 S HA -0.141 4.620 4.470 0.484 0.000 0.233 174 S C 1.883 176.393 174.600 -0.150 0.000 1.016 174 S CA 0.944 59.032 58.200 -0.186 0.000 0.974 174 S CB -0.115 63.149 63.200 0.107 0.000 0.786 174 S HN 0.522 nan 8.310 nan 0.000 0.492 175 A N 1.648 124.379 122.820 -0.149 0.000 1.902 175 A HA 0.041 4.651 4.320 0.484 0.000 0.217 175 A C 2.417 179.931 177.584 -0.116 0.000 1.181 175 A CA 1.892 53.866 52.037 -0.105 0.000 0.623 175 A CB -0.938 18.009 19.000 -0.090 0.000 0.818 175 A HN 1.240 nan 8.150 nan 0.000 0.443 176 V N -4.885 114.927 119.914 -0.170 0.000 3.644 176 V HA 0.259 4.669 4.120 0.484 0.000 0.267 176 V C 0.726 176.721 176.094 -0.165 0.000 1.277 176 V CA 0.821 63.036 62.300 -0.142 0.000 1.096 176 V CB -0.705 31.036 31.823 -0.137 0.000 0.828 176 V HN 0.553 nan 8.190 nan 0.000 0.446 177 K N -0.778 119.460 120.400 -0.271 0.000 3.274 177 K HA -0.208 4.402 4.320 0.484 0.000 0.300 177 K C -0.117 176.336 176.600 -0.245 0.000 1.230 177 K CA 1.018 57.150 56.287 -0.258 0.000 0.884 177 K CB -1.943 30.547 32.500 -0.017 0.000 1.242 177 K HN 0.496 nan 8.250 nan 0.000 0.467 178 L N 1.525 122.549 121.223 -0.333 0.000 2.281 178 L HA 0.338 4.968 4.340 0.484 0.000 0.285 178 L C -0.408 176.345 176.870 -0.195 0.000 1.074 178 L CA -0.375 54.359 54.840 -0.175 0.000 0.817 178 L CB 0.813 42.794 42.059 -0.130 0.000 1.168 178 L HN 0.195 nan 8.230 nan 0.000 0.434 179 L N 6.312 127.511 121.223 -0.039 0.000 2.289 179 L HA 0.659 5.289 4.340 0.484 0.000 0.285 179 L C -0.897 175.947 176.870 -0.043 0.000 1.049 179 L CA 0.001 54.787 54.840 -0.091 0.000 0.804 179 L CB 1.480 43.362 42.059 -0.295 0.000 1.195 179 L HN 0.385 nan 8.230 nan 0.000 0.428 180 V N 4.414 124.337 119.914 0.015 0.000 2.656 180 V HA 0.903 5.313 4.120 0.484 0.000 0.307 180 V C -0.280 175.950 176.094 0.227 0.000 1.051 180 V CA -0.417 61.994 62.300 0.184 0.000 0.893 180 V CB 1.430 33.301 31.823 0.082 0.000 0.999 180 V HN 0.974 nan 8.190 nan 0.000 0.426 181 A N 3.149 126.192 122.820 0.371 0.000 2.393 181 A HA 0.962 5.572 4.320 0.484 0.000 0.306 181 A C -0.282 177.430 177.584 0.212 0.000 1.050 181 A CA -0.368 51.852 52.037 0.305 0.000 0.724 181 A CB 1.888 21.154 19.000 0.443 0.000 1.248 181 A HN 1.190 nan 8.150 nan 0.000 0.424 182 S N 1.382 117.182 115.700 0.167 0.000 2.570 182 S HA 0.827 5.587 4.470 0.484 0.000 0.286 182 S C -1.014 173.665 174.600 0.132 0.000 1.099 182 S CA -0.658 57.628 58.200 0.143 0.000 0.913 182 S CB 1.498 64.751 63.200 0.090 0.000 1.085 182 S HN 1.362 nan 8.310 nan 0.000 0.480 183 L N 2.125 123.445 121.223 0.162 0.000 2.408 183 L HA 0.866 5.496 4.340 0.484 0.000 0.268 183 L C -1.838 175.078 176.870 0.077 0.000 0.986 183 L CA -0.677 54.209 54.840 0.077 0.000 0.820 183 L CB 1.842 43.962 42.059 0.100 0.000 1.303 183 L HN 0.729 nan 8.230 nan 0.000 0.411 184 V N 3.671 123.538 119.914 -0.077 0.000 2.709 184 V HA 0.401 4.811 4.120 0.484 0.000 0.308 184 V C -1.349 174.656 176.094 -0.148 0.000 1.062 184 V CA -0.564 61.702 62.300 -0.057 0.000 0.901 184 V CB 1.927 33.732 31.823 -0.030 0.000 1.003 184 V HN 0.513 nan 8.190 nan 0.000 0.425 185 Y N 5.475 125.843 120.300 0.113 0.000 2.434 185 Y HA 0.379 5.223 4.550 0.490 0.000 0.341 185 Y C -1.576 174.349 175.900 0.042 0.000 0.965 185 Y CA -2.378 55.773 58.100 0.085 0.000 1.205 185 Y CB 1.460 40.004 38.460 0.139 0.000 1.121 185 Y HN 0.472 nan 8.280 nan 0.000 0.507 186 P HA -0.180 nan 4.420 nan 0.000 0.218 186 P C 1.563 178.916 177.300 0.087 0.000 1.149 186 P CA 1.777 64.929 63.100 0.087 0.000 0.817 186 P CB 0.239 31.970 31.700 0.051 0.000 0.785 187 S N -0.873 114.892 115.700 0.109 0.000 2.353 187 S HA -0.124 4.636 4.470 0.484 0.000 0.222 187 S C 2.101 176.735 174.600 0.056 0.000 1.035 187 S CA 1.786 60.026 58.200 0.066 0.000 1.025 187 S CB -1.431 61.801 63.200 0.053 0.000 0.902 187 S HN 0.037 nan 8.310 nan 0.000 0.440 188 S N 1.245 116.994 115.700 0.082 0.000 2.524 188 S HA 0.204 4.964 4.470 0.484 0.000 0.216 188 S C 0.230 174.873 174.600 0.070 0.000 0.987 188 S CA 0.207 58.441 58.200 0.057 0.000 0.909 188 S CB -0.207 63.011 63.200 0.030 0.000 0.781 188 S HN 0.658 nan 8.310 nan 0.000 0.521 189 K N 1.059 121.513 120.400 0.091 0.000 3.209 189 K HA -0.163 4.447 4.320 0.484 0.000 0.289 189 K C -0.023 176.598 176.600 0.035 0.000 1.191 189 K CA 1.061 57.381 56.287 0.055 0.000 0.851 189 K CB -3.075 29.438 32.500 0.023 0.000 1.242 189 K HN 0.588 nan 8.250 nan 0.000 0.480 190 T N -0.741 113.870 114.554 0.095 0.000 2.902 190 T HA 0.607 5.247 4.350 0.484 0.000 0.280 190 T C 0.228 174.828 174.700 -0.166 0.000 0.992 190 T CA -0.022 62.063 62.100 -0.025 0.000 1.015 190 T CB 2.058 71.023 68.868 0.161 0.000 1.044 190 T HN 0.504 nan 8.240 nan 0.000 0.520 191 S N 0.118 115.418 115.700 -0.667 0.000 2.543 191 S HA 0.717 5.477 4.470 0.484 0.000 0.274 191 S C -1.720 172.369 174.600 -0.852 0.000 1.149 191 S CA -1.092 56.796 58.200 -0.520 0.000 0.866 191 S CB 0.760 63.837 63.200 -0.206 0.000 1.111 191 S HN 0.659 nan 8.310 nan 0.000 0.457 192 F N 1.063 121.081 119.950 0.114 0.000 2.613 192 F HA 0.814 5.631 4.527 0.484 0.000 0.310 192 F C -0.349 175.504 175.800 0.089 0.000 1.085 192 F CA -0.884 57.193 58.000 0.129 0.000 0.945 192 F CB 1.989 41.122 39.000 0.222 0.000 1.298 192 F HN 0.835 nan 8.300 nan 0.000 0.455 193 I N 2.628 123.338 120.570 0.233 0.000 2.841 193 I HA 0.664 5.125 4.170 0.484 0.000 0.298 193 I C -2.260 173.922 176.117 0.108 0.000 1.304 193 I CA -0.905 60.484 61.300 0.148 0.000 1.019 193 I CB 2.247 40.303 38.000 0.094 0.000 1.282 193 I HN 0.601 nan 8.210 nan 0.000 0.432 194 L N 6.890 128.161 121.223 0.080 0.000 2.422 194 L HA 0.955 5.585 4.340 0.484 0.000 0.264 194 L C -1.425 175.529 176.870 0.140 0.000 0.984 194 L CA -0.132 54.695 54.840 -0.022 0.000 0.819 194 L CB 1.879 43.742 42.059 -0.327 0.000 1.330 194 L HN 0.683 nan 8.230 nan 0.000 0.410 195 A N 2.751 125.668 122.820 0.162 0.000 2.414 195 A HA 0.848 5.458 4.320 0.484 0.000 0.306 195 A C -1.710 176.081 177.584 0.345 0.000 1.054 195 A CA -0.359 51.858 52.037 0.300 0.000 0.724 195 A CB 1.435 20.525 19.000 0.149 0.000 1.267 195 A HN 0.664 nan 8.150 nan 0.000 0.418 196 D N 0.791 121.440 120.400 0.415 0.000 2.745 196 D HA 0.386 5.316 4.640 0.484 0.000 0.221 196 D C -1.314 175.091 176.300 0.174 0.000 1.237 196 D CA -0.363 53.816 54.000 0.299 0.000 0.781 196 D CB 1.242 42.303 40.800 0.435 0.000 1.575 196 D HN 0.314 nan 8.370 nan 0.000 0.482 197 I N 1.655 122.294 120.570 0.114 0.000 2.618 197 I HA 0.216 4.676 4.170 0.484 0.000 0.284 197 I C -0.077 176.102 176.117 0.103 0.000 1.146 197 I CA 0.429 61.778 61.300 0.081 0.000 1.425 197 I CB 0.740 38.771 38.000 0.051 0.000 1.383 197 I HN 0.126 nan 8.210 nan 0.000 0.562 198 V N 5.367 125.359 119.914 0.130 0.000 2.668 198 V HA 0.243 4.653 4.120 0.484 0.000 0.304 198 V C -0.829 175.347 176.094 0.137 0.000 1.071 198 V CA -0.846 61.521 62.300 0.111 0.000 0.894 198 V CB 2.055 33.918 31.823 0.068 0.000 1.008 198 V HN 0.614 nan 8.190 nan 0.000 0.425 199 D N 3.718 124.151 120.400 0.055 0.000 2.500 199 D HA 0.368 5.298 4.640 0.484 0.000 0.219 199 D C 1.148 177.413 176.300 -0.058 0.000 1.137 199 D CA -0.153 53.857 54.000 0.017 0.000 0.946 199 D CB 0.785 41.570 40.800 -0.024 0.000 1.022 199 D HN 0.459 nan 8.370 nan 0.000 0.518 200 L N 1.892 123.061 121.223 -0.090 0.000 2.089 200 L HA -0.205 4.426 4.340 0.484 0.000 0.213 200 L C 2.281 179.015 176.870 -0.228 0.000 1.079 200 L CA 1.186 55.935 54.840 -0.150 0.000 0.758 200 L CB -0.518 41.414 42.059 -0.211 0.000 0.891 200 L HN 0.360 nan 8.230 nan 0.000 0.433 201 S N -0.433 115.008 115.700 -0.432 0.000 2.419 201 S HA -0.139 4.622 4.470 0.484 0.000 0.233 201 S C 2.024 176.213 174.600 -0.684 0.000 1.016 201 S CA 1.446 59.022 58.200 -1.040 0.000 0.974 201 S CB -0.123 62.434 63.200 -1.073 0.000 0.786 201 S HN 0.614 nan 8.310 nan 0.000 0.492 202 S N 0.220 115.727 115.700 -0.321 0.000 2.535 202 S HA 0.141 4.902 4.470 0.484 0.000 0.214 202 S C 1.366 175.933 174.600 -0.055 0.000 0.980 202 S CA 0.370 58.468 58.200 -0.170 0.000 0.907 202 S CB 0.471 63.603 63.200 -0.114 0.000 0.790 202 S HN 0.721 nan 8.310 nan 0.000 0.510 203 V N -2.227 117.664 119.914 -0.038 0.000 3.548 203 V HA 0.553 4.963 4.120 0.484 0.000 0.279 203 V C -0.033 176.111 176.094 0.084 0.000 1.446 203 V CA -0.346 61.974 62.300 0.033 0.000 1.023 203 V CB -0.272 31.570 31.823 0.032 0.000 0.820 203 V HN 0.352 nan 8.190 nan 0.000 0.438 204 L N 1.100 122.392 121.223 0.116 0.000 2.323 204 L HA 0.680 5.310 4.340 0.484 0.000 0.265 204 L C -2.598 174.489 176.870 0.361 0.000 1.012 204 L CA -2.109 52.846 54.840 0.192 0.000 0.820 204 L CB 2.529 44.685 42.059 0.162 0.000 1.334 204 L HN -0.029 nan 8.230 nan 0.000 0.427 205 P HA 0.178 nan 4.420 nan 0.000 0.277 205 P C -0.074 177.242 177.300 0.027 0.000 1.271 205 P CA -0.450 62.780 63.100 0.216 0.000 0.795 205 P CB 0.647 32.420 31.700 0.121 0.000 1.101 206 E N -0.968 119.007 120.200 -0.375 0.000 2.153 206 E HA -0.135 4.505 4.350 0.484 0.000 0.194 206 E C -0.260 175.962 176.600 -0.629 0.000 0.988 206 E CA 1.285 57.155 56.400 -0.883 0.000 0.811 206 E CB -0.059 29.084 29.700 -0.928 0.000 0.746 206 E HN 0.450 nan 8.360 nan 0.000 0.466 207 W N 0.732 121.928 121.300 -0.174 0.000 2.532 207 W HA 0.350 5.298 4.660 0.481 0.000 0.321 207 W C -0.537 175.944 176.519 -0.062 0.000 1.037 207 W CA -0.817 56.469 57.345 -0.099 0.000 1.220 207 W CB 1.432 30.834 29.460 -0.096 0.000 1.361 207 W HN -0.271 nan 8.180 nan 0.000 0.468 208 V N 0.878 120.874 119.914 0.136 0.000 3.001 208 V HA 0.712 5.123 4.120 0.484 0.000 0.314 208 V C -0.546 175.560 176.094 0.020 0.000 1.099 208 V CA -1.716 60.611 62.300 0.044 0.000 0.989 208 V CB 2.107 33.907 31.823 -0.039 0.000 1.040 208 V HN 0.565 nan 8.190 nan 0.000 0.434 209 R N 1.072 121.541 120.500 -0.051 0.000 2.589 209 R HA 0.830 5.460 4.340 0.484 0.000 0.293 209 R C -0.877 175.236 176.300 -0.311 0.000 0.963 209 R CA -0.618 55.412 56.100 -0.117 0.000 0.905 209 R CB 2.200 32.447 30.300 -0.087 0.000 1.144 209 R HN 0.967 nan 8.270 nan 0.000 0.459 210 V N -0.745 118.947 119.914 -0.370 0.000 2.815 210 V HA 1.027 5.437 4.120 0.484 0.000 0.314 210 V C 0.186 175.909 176.094 -0.619 0.000 1.064 210 V CA -0.255 61.654 62.300 -0.652 0.000 0.952 210 V CB 1.585 33.088 31.823 -0.533 0.000 1.020 210 V HN 0.953 nan 8.190 nan 0.000 0.439 211 G N 1.756 109.826 108.800 -1.216 0.000 2.392 211 G HA2 0.489 4.739 3.960 0.484 0.000 0.260 211 G HA3 0.489 4.739 3.960 0.484 0.000 0.260 211 G C -1.899 172.122 174.900 -1.465 0.000 1.226 211 G CA -0.663 43.756 45.100 -1.135 0.000 0.913 211 G HN 0.738 nan 8.290 nan 0.000 0.483 212 F N 0.260 119.865 119.950 -0.575 0.000 2.561 212 F HA 0.857 5.640 4.527 0.426 0.000 0.321 212 F C 0.554 176.354 175.800 -0.000 0.000 1.065 212 F CA -0.756 57.058 58.000 -0.311 0.000 0.934 212 F CB 2.578 41.267 39.000 -0.517 0.000 1.215 212 F HN 0.497 nan 8.300 nan 0.000 0.471 213 S N 0.902 116.710 115.700 0.181 0.000 2.546 213 S HA 0.925 5.685 4.470 0.484 0.000 0.274 213 S C -1.443 173.086 174.600 -0.118 0.000 1.121 213 S CA -0.327 57.863 58.200 -0.017 0.000 0.887 213 S CB 1.443 64.513 63.200 -0.217 0.000 1.094 213 S HN 1.048 nan 8.310 nan 0.000 0.474 214 A N 1.893 124.596 122.820 -0.195 0.000 2.594 214 A HA 0.949 5.559 4.320 0.484 0.000 0.295 214 A C -1.078 176.300 177.584 -0.344 0.000 1.071 214 A CA -0.246 51.566 52.037 -0.375 0.000 0.685 214 A CB 1.318 19.997 19.000 -0.535 0.000 1.285 214 A HN 1.593 nan 8.150 nan 0.000 0.405 215 A N 0.555 123.129 122.820 -0.411 0.000 2.486 215 A HA 0.900 5.511 4.320 0.484 0.000 0.300 215 A C -0.050 177.501 177.584 -0.055 0.000 1.048 215 A CA 0.126 52.065 52.037 -0.163 0.000 0.696 215 A CB 1.158 20.117 19.000 -0.069 0.000 1.278 215 A HN 2.014 nan 8.150 nan 0.000 0.405 216 T N -0.523 114.071 114.554 0.067 0.000 2.936 216 T HA 0.690 5.330 4.350 0.484 0.000 0.282 216 T C 0.707 175.421 174.700 0.023 0.000 1.003 216 T CA -0.001 62.178 62.100 0.132 0.000 1.005 216 T CB 1.281 70.222 68.868 0.123 0.000 1.097 216 T HN 1.548 nan 8.240 nan 0.000 0.532 217 G N -0.388 108.403 108.800 -0.014 0.000 2.380 217 G HA2 0.423 4.674 3.960 0.484 0.000 0.242 217 G HA3 0.423 4.674 3.960 0.484 0.000 0.242 217 G C 1.069 175.922 174.900 -0.078 0.000 1.298 217 G CA -0.342 44.695 45.100 -0.105 0.000 0.878 217 G HN 1.155 nan 8.290 nan 0.000 0.542 218 A N 2.004 124.765 122.820 -0.097 0.000 2.216 218 A HA 0.244 4.854 4.320 0.484 0.000 0.214 218 A C 1.544 179.095 177.584 -0.054 0.000 1.160 218 A CA 0.745 52.748 52.037 -0.057 0.000 0.725 218 A CB -0.006 18.970 19.000 -0.040 0.000 0.784 218 A HN 0.506 nan 8.150 nan 0.000 0.472 219 S N -0.123 115.532 115.700 -0.076 0.000 2.451 219 S HA 0.517 5.277 4.470 0.484 0.000 0.301 219 S C 0.576 175.157 174.600 -0.032 0.000 1.116 219 S CA -0.323 57.849 58.200 -0.046 0.000 1.093 219 S CB 1.474 64.647 63.200 -0.044 0.000 1.017 219 S HN 0.602 nan 8.310 nan 0.000 0.482 220 G N 0.826 109.616 108.800 -0.017 0.000 2.224 220 G HA2 0.368 4.618 3.960 0.484 0.000 0.239 220 G HA3 0.368 4.618 3.960 0.484 0.000 0.239 220 G C 1.166 176.060 174.900 -0.011 0.000 1.240 220 G CA 0.259 45.353 45.100 -0.010 0.000 0.896 220 G HN 1.452 nan 8.290 nan 0.000 0.496 221 G N 1.663 110.457 108.800 -0.010 0.000 2.258 221 G HA2 -0.244 4.007 3.960 0.484 0.000 0.233 221 G HA3 -0.244 4.007 3.960 0.484 0.000 0.233 221 G C 0.687 175.578 174.900 -0.015 0.000 1.006 221 G CA 0.365 45.459 45.100 -0.011 0.000 0.620 221 G HN 0.722 nan 8.290 nan 0.000 0.511 222 K N 1.451 121.839 120.400 -0.020 0.000 2.265 222 K HA 0.496 5.107 4.320 0.484 0.000 0.242 222 K C 0.347 176.935 176.600 -0.020 0.000 1.137 222 K CA 0.000 56.274 56.287 -0.022 0.000 1.082 222 K CB -0.124 32.344 32.500 -0.053 0.000 1.731 222 K HN 0.745 nan 8.250 nan 0.000 0.392 223 I N -1.275 119.282 120.570 -0.022 0.000 2.785 223 I HA 0.554 5.014 4.170 0.484 0.000 0.302 223 I C -0.433 175.648 176.117 -0.059 0.000 1.069 223 I CA -0.903 60.385 61.300 -0.021 0.000 1.045 223 I CB 2.238 40.227 38.000 -0.018 0.000 1.236 223 I HN 0.277 nan 8.210 nan 0.000 0.429 224 E N 1.898 122.051 120.200 -0.078 0.000 2.422 224 E HA 0.403 5.043 4.350 0.484 0.000 0.280 224 E C -1.488 174.964 176.600 -0.246 0.000 1.091 224 E CA -0.945 55.354 56.400 -0.167 0.000 0.849 224 E CB 1.726 31.319 29.700 -0.179 0.000 1.353 224 E HN 0.759 nan 8.360 nan 0.000 0.449 225 T N -1.355 113.073 114.554 -0.210 0.000 2.927 225 T HA 0.475 5.115 4.350 0.484 0.000 0.281 225 T C -0.336 174.124 174.700 -0.399 0.000 0.998 225 T CA -0.655 61.342 62.100 -0.172 0.000 1.019 225 T CB 0.913 69.814 68.868 0.054 0.000 1.061 225 T HN 0.535 nan 8.240 nan 0.000 0.518 226 H N 1.107 120.206 119.070 0.048 0.000 2.651 226 H HA 0.324 5.173 4.556 0.490 0.000 0.252 226 H C -1.335 173.930 175.328 -0.105 0.000 1.365 226 H CA -0.671 55.375 56.048 -0.003 0.000 1.539 226 H CB 0.480 30.209 29.762 -0.055 0.000 1.621 226 H HN 0.596 nan 8.280 nan 0.000 0.526 227 D N 2.277 122.650 120.400 -0.045 0.000 2.303 227 D HA 0.243 5.173 4.640 0.484 0.000 0.236 227 D C 0.113 176.110 176.300 -0.505 0.000 1.068 227 D CA -0.429 53.430 54.000 -0.236 0.000 0.830 227 D CB 2.669 43.355 40.800 -0.190 0.000 1.109 227 D HN 0.125 nan 8.370 nan 0.000 0.496 228 V N 3.878 123.499 119.914 -0.488 0.000 2.398 228 V HA 0.211 4.621 4.120 0.484 0.000 0.286 228 V C 0.545 176.523 176.094 -0.193 0.000 1.026 228 V CA -0.483 61.547 62.300 -0.449 0.000 0.868 228 V CB 1.100 32.521 31.823 -0.670 0.000 0.982 228 V HN 0.429 nan 8.190 nan 0.000 0.443 229 F N 1.592 121.719 119.950 0.295 0.000 2.446 229 F HA 0.208 5.034 4.527 0.499 0.000 0.292 229 F C 1.270 177.252 175.800 0.302 0.000 1.096 229 F CA 0.388 58.565 58.000 0.295 0.000 1.438 229 F CB 0.040 39.151 39.000 0.184 0.000 1.107 229 F HN 0.623 nan 8.300 nan 0.000 0.546 230 S N -2.597 113.397 115.700 0.490 0.000 2.587 230 S HA 0.527 5.287 4.470 0.484 0.000 0.269 230 S C -2.053 172.918 174.600 0.619 0.000 1.154 230 S CA -0.842 57.563 58.200 0.342 0.000 0.824 230 S CB 2.181 65.533 63.200 0.253 0.000 1.118 230 S HN 0.160 nan 8.310 nan 0.000 0.462 231 W N 1.971 123.517 121.300 0.410 0.000 3.827 231 W HA 0.648 5.660 4.660 0.587 0.000 0.307 231 W C -1.301 175.542 176.519 0.540 0.000 1.204 231 W CA -0.214 57.509 57.345 0.631 0.000 1.250 231 W CB 1.364 31.348 29.460 0.874 0.000 1.281 231 W HN 1.308 nan 8.180 nan 0.000 0.494 232 S N 4.736 120.713 115.700 0.461 0.000 2.600 232 S HA 0.913 5.673 4.470 0.484 0.000 0.300 232 S C -1.592 172.989 174.600 -0.031 0.000 1.087 232 S CA -0.556 57.663 58.200 0.032 0.000 0.965 232 S CB 2.784 65.963 63.200 -0.035 0.000 1.089 232 S HN 0.653 nan 8.310 nan 0.000 0.496 233 F N 0.337 119.919 119.950 -0.613 0.000 2.619 233 F HA 0.756 5.563 4.527 0.467 0.000 0.308 233 F C -1.258 174.263 175.800 -0.464 0.000 1.097 233 F CA -0.124 57.498 58.000 -0.630 0.000 0.953 233 F CB 1.784 39.968 39.000 -1.361 0.000 1.287 233 F HN 1.131 nan 8.300 nan 0.000 0.446 234 A N 3.093 125.284 122.820 -1.050 0.000 2.517 234 A HA 0.752 5.363 4.320 0.484 0.000 0.297 234 A C -1.583 175.524 177.584 -0.794 0.000 1.050 234 A CA -0.499 51.146 52.037 -0.655 0.000 0.694 234 A CB 1.660 20.407 19.000 -0.422 0.000 1.277 234 A HN 0.675 nan 8.150 nan 0.000 0.400 235 S N 0.126 115.635 115.700 -0.319 0.000 2.548 235 S HA 0.806 5.566 4.470 0.484 0.000 0.286 235 S C -0.775 173.807 174.600 -0.029 0.000 1.098 235 S CA -0.533 57.610 58.200 -0.095 0.000 0.930 235 S CB 1.783 65.095 63.200 0.186 0.000 1.070 235 S HN 0.804 nan 8.310 nan 0.000 0.480 236 K N 2.391 122.793 120.400 0.003 0.000 2.695 236 K HA 0.499 5.109 4.320 0.484 0.000 0.255 236 K C -2.138 174.477 176.600 0.026 0.000 1.016 236 K CA -0.479 55.808 56.287 -0.000 0.000 0.928 236 K CB 0.817 33.296 32.500 -0.035 0.000 1.235 236 K HN 0.390 nan 8.250 nan 0.000 0.467 237 L N 4.149 125.386 121.223 0.022 0.000 2.301 237 L HA 0.716 5.346 4.340 0.484 0.000 0.278 237 L C -0.788 176.093 176.870 0.018 0.000 1.022 237 L CA -0.253 54.601 54.840 0.023 0.000 0.854 237 L CB 0.972 43.022 42.059 -0.014 0.000 1.226 237 L HN 0.739 nan 8.230 nan 0.000 0.429 238 A N 3.608 126.443 122.820 0.024 0.000 2.363 238 A HA 0.682 5.292 4.320 0.484 0.000 0.270 238 A C 0.711 178.310 177.584 0.024 0.000 1.121 238 A CA 0.142 52.191 52.037 0.020 0.000 0.800 238 A CB 0.189 19.198 19.000 0.014 0.000 1.052 238 A HN 0.857 nan 8.150 nan 0.000 0.493 243 K N 1.012 121.386 120.400 -0.043 0.000 2.268 243 K HA 0.364 4.974 4.320 0.484 0.000 0.276 243 K C 0.241 176.857 176.600 0.026 0.000 1.080 243 K CA -0.412 55.868 56.287 -0.012 0.000 0.910 243 K CB 0.937 33.440 32.500 0.005 0.000 1.163 243 K HN 0.678 nan 8.250 nan 0.000 0.465 244 D N 2.083 122.485 120.400 0.003 0.000 2.183 244 D HA -0.148 4.783 4.640 0.484 0.000 0.205 244 D C 1.682 178.042 176.300 0.101 0.000 0.962 244 D CA 1.491 55.516 54.000 0.043 0.000 0.849 244 D CB 0.322 41.101 40.800 -0.036 0.000 0.978 244 D HN 0.528 nan 8.370 nan 0.000 0.488 245 S N -0.970 114.757 115.700 0.045 0.000 2.368 245 S HA -0.156 4.604 4.470 0.484 0.000 0.225 245 S C 2.165 176.787 174.600 0.038 0.000 1.030 245 S CA 1.608 59.829 58.200 0.035 0.000 0.999 245 S CB -0.737 62.470 63.200 0.011 0.000 0.844 245 S HN 0.122 nan 8.310 nan 0.000 0.459 246 S N 0.134 115.859 115.700 0.042 0.000 2.447 246 S HA 0.052 4.812 4.470 0.484 0.000 0.233 246 S C 1.195 175.825 174.600 0.050 0.000 1.006 246 S CA 0.917 59.136 58.200 0.032 0.000 0.957 246 S CB -0.693 62.523 63.200 0.027 0.000 0.773 246 S HN 0.654 nan 8.310 nan 0.000 0.507 247 F N 2.743 122.661 119.950 -0.053 0.000 2.037 247 F HA -0.048 4.764 4.527 0.475 0.000 0.291 247 F C 1.677 177.446 175.800 -0.051 0.000 1.137 247 F CA 1.512 59.473 58.000 -0.064 0.000 1.178 247 F CB -0.738 38.209 39.000 -0.089 0.000 0.995 247 F HN 0.192 nan 8.300 nan 0.000 0.472 248 L N 0.603 121.733 121.223 -0.155 0.000 2.064 248 L HA -0.239 4.392 4.340 0.484 0.000 0.216 248 L C 1.917 178.658 176.870 -0.215 0.000 1.077 248 L CA 2.328 57.017 54.840 -0.251 0.000 0.766 248 L CB -2.129 39.919 42.059 -0.018 0.000 0.890 248 L HN 0.251 nan 8.230 nan 0.000 0.435 249 D N 0.239 120.568 120.400 -0.119 0.000 2.104 249 D HA -0.120 4.810 4.640 0.484 0.000 0.194 249 D C 2.316 178.545 176.300 -0.118 0.000 0.994 249 D CA 1.604 55.550 54.000 -0.090 0.000 0.830 249 D CB -0.446 40.325 40.800 -0.047 0.000 0.959 249 D HN 0.381 nan 8.370 nan 0.000 0.452 250 G N -1.506 107.205 108.800 -0.148 0.000 2.484 250 G HA2 0.333 4.583 3.960 0.484 0.000 0.218 250 G HA3 0.333 4.583 3.960 0.484 0.000 0.218 250 G C 0.739 175.526 174.900 -0.189 0.000 1.130 250 G CA 0.710 45.726 45.100 -0.140 0.000 0.784 250 G HN 0.706 nan 8.290 nan 0.000 0.543 251 G N 0.000 108.620 108.800 -0.300 0.000 5.446 251 G HA2 0.000 4.250 3.960 0.484 0.000 0.244 251 G HA3 0.000 4.250 3.960 0.484 0.000 0.244 251 G CA 0.000 44.928 45.100 -0.286 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925