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 1xdy_1_D DATA FIRST_RESID 18 DATA SEQUENCE KALEFSKPAA WQNNLPLTPA DKVSGYNNFY EFGLDKADPA ANAGSLKTDP DATA SEQUENCE WTLKISGEVA KPLTLDHDDL TRRFPLEERI YRMRCVEAWS MVVPWIGFPL DATA SEQUENCE HKLLALAEPT SNAKYVAFET IYAPEQMPGQ QDRFIGGGLK YPYVEGLRLD DATA SEQUENCE EAMHPLTLMT VGVYGKALPP QNGAPVRLIV PWKYGFKGIK SIVSIKLTRE DATA SEQUENCE RPPTTWNLAA PDEYGFYANV NPYVDHPRWS QATERFIGSG XXXXXQRQPT DATA SEQUENCE LLFNGYADQV ASLYRGLD 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.647 176.600 0.078 0.000 0.988 18 K CA 0.000 56.325 56.287 0.064 0.000 0.838 18 K CB 0.000 32.543 32.500 0.072 0.000 1.064 19 A N 3.018 125.890 122.820 0.086 0.000 2.466 19 A HA 0.544 4.865 4.320 0.001 0.000 0.238 19 A C -0.388 177.280 177.584 0.140 0.000 1.074 19 A CA 0.148 52.257 52.037 0.119 0.000 0.774 19 A CB 0.089 19.153 19.000 0.107 0.000 1.015 19 A HN 0.538 nan 8.150 nan 0.000 0.498 20 L N 0.509 121.866 121.223 0.223 0.000 2.333 20 L HA 0.459 4.799 4.340 0.001 0.000 0.263 20 L C -0.141 176.925 176.870 0.327 0.000 1.014 20 L CA -0.551 54.446 54.840 0.261 0.000 0.820 20 L CB 2.045 44.260 42.059 0.261 0.000 1.352 20 L HN 0.750 nan 8.230 nan 0.000 0.421 21 E N 1.948 122.284 120.200 0.226 0.000 2.146 21 E HA 0.562 4.913 4.350 0.001 0.000 0.282 21 E C -1.500 175.226 176.600 0.209 0.000 0.989 21 E CA -0.314 56.140 56.400 0.091 0.000 0.799 21 E CB 1.266 30.995 29.700 0.048 0.000 1.088 21 E HN 0.368 nan 8.360 nan 0.000 0.397 22 F N -0.528 119.449 119.950 0.045 0.000 2.678 22 F HA 0.525 5.053 4.527 0.000 0.000 0.308 22 F C -0.339 175.491 175.800 0.050 0.000 1.118 22 F CA -1.162 56.870 58.000 0.052 0.000 0.959 22 F CB 0.774 39.803 39.000 0.049 0.000 1.305 22 F HN 0.305 nan 8.300 nan 0.000 0.443 23 S N 0.534 116.352 115.700 0.197 0.000 2.690 23 S HA 0.698 5.168 4.470 0.001 0.000 0.285 23 S C -0.851 173.893 174.600 0.241 0.000 1.135 23 S CA -0.998 57.273 58.200 0.118 0.000 1.020 23 S CB 1.557 64.824 63.200 0.111 0.000 1.159 23 S HN 0.725 nan 8.310 nan 0.000 0.534 24 K N 1.185 121.689 120.400 0.173 0.000 2.920 24 K HA 0.338 4.658 4.320 0.001 0.000 0.175 24 K C -2.987 173.711 176.600 0.162 0.000 1.099 24 K CA -1.371 55.035 56.287 0.197 0.000 0.939 24 K CB 0.984 33.584 32.500 0.165 0.000 1.148 24 K HN 0.400 nan 8.250 nan 0.000 0.613 25 P HA -0.145 nan 4.420 nan 0.000 0.261 25 P C 0.620 177.946 177.300 0.043 0.000 1.165 25 P CA 0.291 63.475 63.100 0.140 0.000 0.759 25 P CB 0.829 32.695 31.700 0.277 0.000 0.772 26 A N 4.138 126.940 122.820 -0.031 0.000 2.019 26 A HA -0.130 4.190 4.320 0.001 0.000 0.219 26 A C 2.085 179.573 177.584 -0.160 0.000 1.164 26 A CA 1.808 53.809 52.037 -0.060 0.000 0.644 26 A CB -1.248 17.718 19.000 -0.056 0.000 0.805 26 A HN 0.575 nan 8.150 nan 0.000 0.449 27 A N -1.631 120.963 122.820 -0.377 0.000 2.067 27 A HA -0.064 4.256 4.320 0.001 0.000 0.219 27 A C 1.612 178.792 177.584 -0.674 0.000 1.158 27 A CA 1.011 52.643 52.037 -0.675 0.000 0.661 27 A CB -0.729 17.613 19.000 -1.097 0.000 0.801 27 A HN 0.803 nan 8.150 nan 0.000 0.452 28 W N -1.503 119.856 121.300 0.098 0.000 3.127 28 W HA 0.412 5.073 4.660 0.000 0.000 0.344 28 W C 0.611 177.171 176.519 0.069 0.000 1.151 28 W CA -0.690 56.718 57.345 0.106 0.000 1.765 28 W CB 0.430 29.925 29.460 0.058 0.000 1.085 28 W HN 0.095 nan 8.180 nan 0.000 0.596 29 Q N 2.407 122.309 119.800 0.170 0.000 2.243 29 Q HA 0.301 4.641 4.340 0.001 0.000 0.252 29 Q C -0.125 175.930 176.000 0.093 0.000 0.909 29 Q CA 0.062 55.935 55.803 0.117 0.000 0.922 29 Q CB 0.820 29.603 28.738 0.074 0.000 1.215 29 Q HN 0.280 nan 8.270 nan 0.000 0.427 30 N N 0.072 118.822 118.700 0.084 0.000 3.364 30 N HA 0.338 5.078 4.740 0.001 0.000 0.294 30 N C -1.007 174.529 175.510 0.043 0.000 1.562 30 N CA -0.731 52.358 53.050 0.065 0.000 0.862 30 N CB 0.476 39.018 38.487 0.092 0.000 1.691 30 N HN 0.309 nan 8.380 nan 0.000 0.572 31 N N -0.537 118.180 118.700 0.028 0.000 2.321 31 N HA 0.251 4.991 4.740 0.001 0.000 0.242 31 N C -0.660 174.850 175.510 0.001 0.000 1.141 31 N CA -0.081 52.977 53.050 0.013 0.000 0.864 31 N CB 0.266 38.755 38.487 0.004 0.000 1.100 31 N HN 0.432 nan 8.380 nan 0.000 0.510 32 L N 2.444 123.673 121.223 0.010 0.000 2.416 32 L HA 0.237 4.577 4.340 0.001 0.000 0.272 32 L C -1.697 175.168 176.870 -0.007 0.000 1.161 32 L CA -1.412 53.419 54.840 -0.015 0.000 0.845 32 L CB 0.107 42.174 42.059 0.014 0.000 1.119 32 L HN -0.149 nan 8.230 nan 0.000 0.464 33 P HA 0.123 nan 4.420 nan 0.000 0.271 33 P C -0.405 176.982 177.300 0.146 0.000 1.233 33 P CA -0.139 62.968 63.100 0.012 0.000 0.764 33 P CB 0.548 32.215 31.700 -0.055 0.000 0.825 34 L N 2.532 123.848 121.223 0.155 0.000 2.473 34 L HA 0.151 4.491 4.340 0.001 0.000 0.268 34 L C 1.218 178.242 176.870 0.256 0.000 1.215 34 L CA 0.233 55.184 54.840 0.185 0.000 0.823 34 L CB -0.092 42.053 42.059 0.143 0.000 1.099 34 L HN 0.326 nan 8.230 nan 0.000 0.483 35 T N 2.795 117.459 114.554 0.183 0.000 2.806 35 T HA 0.282 4.632 4.350 0.001 0.000 0.290 35 T C -2.284 172.465 174.700 0.082 0.000 0.966 35 T CA -1.031 61.092 62.100 0.039 0.000 1.060 35 T CB 1.170 69.993 68.868 -0.075 0.000 0.927 35 T HN 0.384 nan 8.240 nan 0.000 0.485 36 P HA 0.133 nan 4.420 nan 0.000 0.268 36 P C 0.608 177.826 177.300 -0.137 0.000 1.205 36 P CA -0.158 62.907 63.100 -0.059 0.000 0.771 36 P CB 0.574 32.220 31.700 -0.089 0.000 0.858 37 A N 4.116 126.672 122.820 -0.440 0.000 1.927 37 A HA -0.271 4.049 4.320 0.001 0.000 0.220 37 A C 1.637 179.080 177.584 -0.235 0.000 1.185 37 A CA 2.545 54.236 52.037 -0.576 0.000 0.639 37 A CB -1.644 16.727 19.000 -1.049 0.000 0.820 37 A HN 0.673 nan 8.150 nan 0.000 0.451 38 D N -0.943 119.338 120.400 -0.198 0.000 2.310 38 D HA -0.114 4.526 4.640 0.001 0.000 0.212 38 D C 1.663 177.913 176.300 -0.083 0.000 0.965 38 D CA 1.369 55.297 54.000 -0.120 0.000 0.879 38 D CB -0.080 40.656 40.800 -0.107 0.000 0.921 38 D HN 0.532 nan 8.370 nan 0.000 0.510 39 K N 0.183 120.527 120.400 -0.095 0.000 2.202 39 K HA 0.067 4.387 4.320 0.001 0.000 0.201 39 K C 2.067 178.651 176.600 -0.027 0.000 1.051 39 K CA 0.320 56.553 56.287 -0.090 0.000 0.977 39 K CB 0.118 32.510 32.500 -0.181 0.000 0.792 39 K HN 0.026 nan 8.250 nan 0.000 0.469 40 V N 1.425 121.331 119.914 -0.014 0.000 2.392 40 V HA -0.208 3.913 4.120 0.001 0.000 0.249 40 V C 1.422 177.554 176.094 0.063 0.000 1.059 40 V CA 1.833 64.154 62.300 0.036 0.000 1.051 40 V CB -0.173 31.671 31.823 0.036 0.000 0.658 40 V HN 0.199 nan 8.190 nan 0.000 0.455 41 S N -0.765 114.954 115.700 0.030 0.000 2.574 41 S HA 0.374 4.844 4.470 0.001 0.000 0.242 41 S C 1.227 175.838 174.600 0.019 0.000 0.982 41 S CA 0.497 58.718 58.200 0.035 0.000 0.977 41 S CB 0.917 64.127 63.200 0.018 0.000 0.814 41 S HN 0.649 nan 8.310 nan 0.000 0.464 42 G N -0.114 108.701 108.800 0.026 0.000 2.989 42 G HA2 0.199 4.159 3.960 0.001 0.000 0.221 42 G HA3 0.199 4.159 3.960 0.001 0.000 0.221 42 G C -0.331 174.606 174.900 0.061 0.000 1.050 42 G CA -0.111 45.002 45.100 0.021 0.000 0.913 42 G HN 0.452 nan 8.290 nan 0.000 0.587 43 Y N 2.021 122.260 120.300 -0.101 0.000 2.526 43 Y HA 0.577 5.127 4.550 0.000 0.000 0.328 43 Y C -0.899 174.933 175.900 -0.113 0.000 0.995 43 Y CA -1.049 56.946 58.100 -0.175 0.000 1.304 43 Y CB 0.569 38.841 38.460 -0.314 0.000 1.096 43 Y HN 0.089 nan 8.280 nan 0.000 0.499 44 N N 2.717 121.346 118.700 -0.119 0.000 2.321 44 N HA 0.412 5.152 4.740 0.001 0.000 0.290 44 N C -1.851 173.729 175.510 0.116 0.000 1.212 44 N CA -1.119 51.965 53.050 0.057 0.000 0.767 44 N CB 1.131 39.699 38.487 0.136 0.000 1.494 44 N HN 0.346 nan 8.380 nan 0.000 0.479 45 N N 1.007 119.862 118.700 0.257 0.000 2.564 45 N HA 0.343 5.083 4.740 0.001 0.000 0.248 45 N C -1.716 174.038 175.510 0.406 0.000 0.986 45 N CA -0.218 53.050 53.050 0.362 0.000 0.921 45 N CB 0.528 39.195 38.487 0.300 0.000 1.136 45 N HN 0.528 nan 8.380 nan 0.000 0.509 46 F N 2.829 122.998 119.950 0.365 0.000 2.872 46 F HA 0.127 4.654 4.527 0.001 0.000 0.363 46 F C -0.095 175.984 175.800 0.465 0.000 1.357 46 F CA -0.666 57.538 58.000 0.340 0.000 1.174 46 F CB 0.413 39.601 39.000 0.314 0.000 1.860 46 F HN 0.346 nan 8.300 nan 0.000 0.615 47 Y N 1.043 121.606 120.300 0.437 0.000 2.228 47 Y HA -0.259 4.291 4.550 0.001 0.000 0.285 47 Y C 1.916 177.858 175.900 0.071 0.000 1.178 47 Y CA 1.485 59.755 58.100 0.283 0.000 1.202 47 Y CB -0.618 38.075 38.460 0.387 0.000 0.974 47 Y HN 0.488 nan 8.280 nan 0.000 0.527 48 E N -1.211 119.034 120.200 0.075 0.000 2.331 48 E HA -0.164 4.186 4.350 0.001 0.000 0.199 48 E C 0.909 177.017 176.600 -0.820 0.000 1.008 48 E CA 1.173 57.231 56.400 -0.571 0.000 0.843 48 E CB -0.428 28.781 29.700 -0.818 0.000 0.761 48 E HN 0.493 nan 8.360 nan 0.000 0.507 49 F N -0.913 118.871 119.950 -0.276 0.000 2.683 49 F HA 0.410 4.937 4.527 0.001 0.000 0.306 49 F C 0.609 176.329 175.800 -0.134 0.000 1.102 49 F CA 0.064 57.921 58.000 -0.238 0.000 1.244 49 F CB 1.328 40.153 39.000 -0.291 0.000 1.029 49 F HN -0.041 nan 8.300 nan 0.000 0.545 50 G N 0.970 109.771 108.800 0.002 0.000 2.697 50 G HA2 -0.082 3.878 3.960 0.001 0.000 0.684 50 G HA3 -0.082 3.878 3.960 0.001 0.000 0.684 50 G C -0.014 174.796 174.900 -0.150 0.000 1.274 50 G CA -0.721 44.339 45.100 -0.068 0.000 0.806 50 G HN 0.289 nan 8.290 nan 0.000 0.644 51 L N -1.420 119.583 121.223 -0.367 0.000 2.591 51 L HA 0.397 4.737 4.340 0.001 0.000 0.228 51 L C 0.225 176.947 176.870 -0.246 0.000 1.133 51 L CA -0.335 54.148 54.840 -0.595 0.000 0.880 51 L CB -0.183 41.276 42.059 -1.000 0.000 1.033 51 L HN 0.289 nan 8.230 nan 0.000 0.450 52 D N 1.229 121.547 120.400 -0.137 0.000 2.304 52 D HA 0.093 4.733 4.640 0.001 0.000 0.247 52 D C 0.927 177.163 176.300 -0.106 0.000 1.089 52 D CA -0.232 53.709 54.000 -0.097 0.000 0.910 52 D CB 1.353 42.117 40.800 -0.060 0.000 1.199 52 D HN -0.036 nan 8.370 nan 0.000 0.426 53 K N 1.163 121.446 120.400 -0.197 0.000 2.218 53 K HA -0.140 4.181 4.320 0.001 0.000 0.205 53 K C 1.341 177.823 176.600 -0.198 0.000 1.046 53 K CA 0.739 56.815 56.287 -0.351 0.000 0.933 53 K CB -0.059 31.959 32.500 -0.803 0.000 0.728 53 K HN 0.419 nan 8.250 nan 0.000 0.454 54 A N 0.855 123.609 122.820 -0.110 0.000 2.195 54 A HA -0.024 4.296 4.320 0.001 0.000 0.210 54 A C 1.418 178.983 177.584 -0.032 0.000 1.165 54 A CA 0.413 52.418 52.037 -0.054 0.000 0.806 54 A CB 0.103 19.081 19.000 -0.037 0.000 0.847 54 A HN 0.082 nan 8.150 nan 0.000 0.482 55 D N 0.821 121.208 120.400 -0.023 0.000 2.123 55 D HA -0.102 4.538 4.640 0.001 0.000 0.196 55 D C -0.585 175.718 176.300 0.005 0.000 0.992 55 D CA 1.450 55.449 54.000 -0.002 0.000 0.833 55 D CB -1.464 39.340 40.800 0.007 0.000 0.954 55 D HN 0.288 nan 8.370 nan 0.000 0.455 56 P HA -0.095 nan 4.420 nan 0.000 0.215 56 P C 1.258 178.488 177.300 -0.117 0.000 1.153 56 P CA 1.927 65.031 63.100 0.006 0.000 0.853 56 P CB -0.054 31.770 31.700 0.206 0.000 0.788 57 A N -0.235 122.553 122.820 -0.053 0.000 1.933 57 A HA -0.084 4.236 4.320 0.001 0.000 0.218 57 A C 2.260 179.790 177.584 -0.091 0.000 1.175 57 A CA 2.047 54.044 52.037 -0.067 0.000 0.628 57 A CB -1.502 17.477 19.000 -0.033 0.000 0.814 57 A HN 0.210 nan 8.150 nan 0.000 0.444 58 A N -0.619 122.154 122.820 -0.077 0.000 2.021 58 A HA -0.007 4.313 4.320 0.001 0.000 0.216 58 A C 1.738 179.268 177.584 -0.089 0.000 1.163 58 A CA 1.308 53.304 52.037 -0.068 0.000 0.676 58 A CB -0.191 18.784 19.000 -0.042 0.000 0.818 58 A HN 0.528 nan 8.150 nan 0.000 0.453 59 N N -0.363 118.258 118.700 -0.131 0.000 2.407 59 N HA 0.125 4.865 4.740 0.001 0.000 0.182 59 N C 1.567 176.864 175.510 -0.355 0.000 1.079 59 N CA 0.927 53.901 53.050 -0.127 0.000 0.882 59 N CB -0.250 38.258 38.487 0.035 0.000 1.106 59 N HN 0.344 nan 8.380 nan 0.000 0.461 60 A N 0.899 123.224 122.820 -0.825 0.000 2.225 60 A HA 0.056 4.376 4.320 0.001 0.000 0.215 60 A C 2.157 179.431 177.584 -0.516 0.000 1.164 60 A CA 1.470 52.676 52.037 -1.386 0.000 0.710 60 A CB -0.976 17.298 19.000 -1.209 0.000 0.780 60 A HN 0.306 nan 8.150 nan 0.000 0.473 61 G N 0.201 108.836 108.800 -0.275 0.000 2.448 61 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 61 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 61 G C 1.710 176.574 174.900 -0.060 0.000 1.127 61 G CA 1.291 46.316 45.100 -0.126 0.000 0.766 61 G HN 0.880 nan 8.290 nan 0.000 0.552 62 S N -0.511 115.166 115.700 -0.038 0.000 2.603 62 S HA 0.200 4.670 4.470 0.001 0.000 0.229 62 S C 0.904 175.555 174.600 0.085 0.000 0.972 62 S CA -0.204 58.016 58.200 0.032 0.000 0.935 62 S CB -0.051 63.181 63.200 0.054 0.000 0.769 62 S HN 0.148 nan 8.310 nan 0.000 0.536 63 L N 2.372 123.658 121.223 0.105 0.000 2.260 63 L HA 0.421 4.762 4.340 0.001 0.000 0.289 63 L C -0.494 176.465 176.870 0.149 0.000 1.057 63 L CA -0.157 54.795 54.840 0.187 0.000 0.811 63 L CB 1.021 43.275 42.059 0.326 0.000 1.184 63 L HN 0.175 nan 8.230 nan 0.000 0.429 64 K N 3.331 123.826 120.400 0.157 0.000 2.310 64 K HA 0.126 4.446 4.320 0.001 0.000 0.290 64 K C 0.966 177.715 176.600 0.248 0.000 1.077 64 K CA -0.034 56.338 56.287 0.141 0.000 0.922 64 K CB 0.865 33.427 32.500 0.103 0.000 1.057 64 K HN 0.666 nan 8.250 nan 0.000 0.479 65 T N -1.618 113.044 114.554 0.179 0.000 3.040 65 T HA -0.040 4.310 4.350 0.001 0.000 0.250 65 T C 1.153 175.928 174.700 0.125 0.000 1.058 65 T CA -0.006 62.231 62.100 0.229 0.000 0.988 65 T CB 0.223 69.070 68.868 -0.034 0.000 0.993 65 T HN 0.372 nan 8.240 nan 0.000 0.519 66 D N 2.852 123.205 120.400 -0.078 0.000 2.081 66 D HA 0.026 4.666 4.640 0.001 0.000 0.194 66 D C -1.680 174.548 176.300 -0.119 0.000 0.986 66 D CA 0.493 54.249 54.000 -0.407 0.000 0.837 66 D CB -0.896 39.728 40.800 -0.293 0.000 0.985 66 D HN 0.269 nan 8.370 nan 0.000 0.448 67 P HA 0.057 nan 4.420 nan 0.000 0.271 67 P C -0.845 176.615 177.300 0.266 0.000 1.226 67 P CA 0.219 63.387 63.100 0.114 0.000 0.765 67 P CB 0.260 32.000 31.700 0.066 0.000 0.835 68 W N 2.651 124.009 121.300 0.097 0.000 3.107 68 W HA 0.394 5.055 4.660 0.000 0.000 0.331 68 W C -1.410 175.184 176.519 0.125 0.000 1.204 68 W CA -0.471 56.951 57.345 0.129 0.000 1.184 68 W CB 2.572 32.152 29.460 0.201 0.000 1.421 68 W HN 0.054 nan 8.180 nan 0.000 0.544 69 T N 5.184 119.603 114.554 -0.226 0.000 2.965 69 T HA 0.354 4.705 4.350 0.001 0.000 0.306 69 T C -0.988 173.706 174.700 -0.009 0.000 0.991 69 T CA -0.435 61.635 62.100 -0.050 0.000 1.001 69 T CB 0.897 69.704 68.868 -0.102 0.000 0.984 69 T HN 0.324 nan 8.240 nan 0.000 0.446 70 L N 3.948 125.294 121.223 0.204 0.000 2.298 70 L HA 0.604 4.944 4.340 0.001 0.000 0.284 70 L C -0.315 176.648 176.870 0.155 0.000 1.013 70 L CA -0.725 54.258 54.840 0.238 0.000 0.824 70 L CB 0.960 43.228 42.059 0.348 0.000 1.221 70 L HN 0.444 nan 8.230 nan 0.000 0.418 71 K N 5.456 125.922 120.400 0.109 0.000 2.206 71 K HA 0.505 4.826 4.320 0.001 0.000 0.264 71 K C -0.978 175.665 176.600 0.072 0.000 0.967 71 K CA -0.714 55.620 56.287 0.078 0.000 0.844 71 K CB 1.196 33.723 32.500 0.045 0.000 1.099 71 K HN 0.460 nan 8.250 nan 0.000 0.441 72 I N 3.801 124.412 120.570 0.068 0.000 2.339 72 I HA 0.261 4.432 4.170 0.001 0.000 0.290 72 I C 0.278 176.414 176.117 0.032 0.000 0.994 72 I CA -0.172 61.158 61.300 0.050 0.000 1.191 72 I CB 0.521 38.562 38.000 0.069 0.000 1.343 72 I HN 0.805 nan 8.210 nan 0.000 0.458 73 S N 3.733 119.441 115.700 0.014 0.000 2.843 73 S HA 0.962 5.433 4.470 0.001 0.000 0.301 73 S C 0.026 174.628 174.600 0.003 0.000 1.206 73 S CA -0.025 58.182 58.200 0.011 0.000 0.875 73 S CB 1.764 64.970 63.200 0.010 0.000 1.248 73 S HN 1.385 nan 8.310 nan 0.000 0.555 74 G N 1.050 109.852 108.800 0.005 0.000 2.488 74 G HA2 -0.145 3.815 3.960 0.001 0.000 0.237 74 G HA3 -0.145 3.815 3.960 0.001 0.000 0.237 74 G C -0.336 174.570 174.900 0.010 0.000 1.209 74 G CA 0.275 45.378 45.100 0.004 0.000 0.929 74 G HN 1.084 nan 8.290 nan 0.000 0.578 75 E N 0.331 120.539 120.200 0.014 0.000 2.778 75 E HA 0.466 4.817 4.350 0.001 0.000 0.318 75 E C 0.116 176.727 176.600 0.019 0.000 1.309 75 E CA 0.263 56.674 56.400 0.019 0.000 1.419 75 E CB -0.254 29.462 29.700 0.026 0.000 1.150 75 E HN 0.628 nan 8.360 nan 0.000 0.492 76 V N 0.731 120.656 119.914 0.018 0.000 2.769 76 V HA 0.522 4.642 4.120 0.001 0.000 0.312 76 V C 0.814 176.921 176.094 0.021 0.000 1.061 76 V CA -0.054 62.259 62.300 0.022 0.000 0.931 76 V CB 1.940 33.777 31.823 0.023 0.000 1.010 76 V HN 0.427 nan 8.190 nan 0.000 0.433 77 A N 3.214 126.047 122.820 0.023 0.000 1.943 77 A HA 0.192 4.512 4.320 0.001 0.000 0.213 77 A C 1.004 178.601 177.584 0.022 0.000 1.181 77 A CA 0.695 52.745 52.037 0.021 0.000 0.653 77 A CB 0.098 19.110 19.000 0.020 0.000 0.833 77 A HN 0.691 nan 8.150 nan 0.000 0.451 78 K N 1.257 121.674 120.400 0.027 0.000 2.682 78 K HA 0.254 4.574 4.320 0.001 0.000 0.189 78 K C -2.918 173.701 176.600 0.033 0.000 1.062 78 K CA -1.933 54.371 56.287 0.028 0.000 0.997 78 K CB 1.173 33.691 32.500 0.030 0.000 1.405 78 K HN 0.286 nan 8.250 nan 0.000 0.588 79 P HA -0.018 nan 4.420 nan 0.000 0.266 79 P C -0.394 176.928 177.300 0.037 0.000 1.195 79 P CA 0.168 63.288 63.100 0.033 0.000 0.768 79 P CB 0.751 32.466 31.700 0.025 0.000 0.838 80 L N -0.696 120.556 121.223 0.048 0.000 2.357 80 L HA 0.923 5.264 4.340 0.001 0.000 0.244 80 L C -0.752 176.156 176.870 0.064 0.000 1.115 80 L CA -0.888 53.983 54.840 0.052 0.000 0.919 80 L CB 1.782 43.876 42.059 0.059 0.000 1.532 80 L HN 0.338 nan 8.230 nan 0.000 0.416 81 T N 0.497 115.091 114.554 0.068 0.000 2.993 81 T HA 0.709 5.059 4.350 0.001 0.000 0.312 81 T C -1.633 173.126 174.700 0.097 0.000 1.115 81 T CA -0.317 61.833 62.100 0.082 0.000 1.027 81 T CB 1.350 70.255 68.868 0.061 0.000 1.116 81 T HN 0.482 nan 8.240 nan 0.000 0.464 82 L N 4.864 126.169 121.223 0.138 0.000 2.334 82 L HA 0.611 4.952 4.340 0.001 0.000 0.276 82 L C 0.349 177.330 176.870 0.186 0.000 1.014 82 L CA -0.546 54.387 54.840 0.156 0.000 0.815 82 L CB 1.710 43.895 42.059 0.210 0.000 1.268 82 L HN 0.840 nan 8.230 nan 0.000 0.428 83 D N -1.296 119.205 120.400 0.169 0.000 2.539 83 D HA 0.152 4.792 4.640 0.001 0.000 0.276 83 D C 1.074 177.536 176.300 0.270 0.000 1.206 83 D CA -0.195 53.933 54.000 0.213 0.000 1.081 83 D CB 0.260 41.156 40.800 0.160 0.000 1.142 83 D HN 0.566 nan 8.370 nan 0.000 0.595 84 H N -1.081 118.117 119.070 0.213 0.000 2.353 84 H HA -0.107 4.449 4.556 0.001 0.000 0.300 84 H C 0.969 176.375 175.328 0.130 0.000 1.090 84 H CA 2.143 58.306 56.048 0.191 0.000 1.327 84 H CB -0.012 29.858 29.762 0.180 0.000 1.383 84 H HN 0.367 nan 8.280 nan 0.000 0.508 85 D N -0.091 120.360 120.400 0.086 0.000 2.183 85 D HA -0.117 4.524 4.640 0.001 0.000 0.203 85 D C 1.439 177.735 176.300 -0.007 0.000 0.969 85 D CA 1.006 55.009 54.000 0.004 0.000 0.842 85 D CB -0.110 40.730 40.800 0.067 0.000 0.957 85 D HN 0.490 nan 8.370 nan 0.000 0.484 86 D N 0.894 121.313 120.400 0.031 0.000 2.149 86 D HA -0.113 4.527 4.640 0.001 0.000 0.198 86 D C 2.367 178.707 176.300 0.067 0.000 0.990 86 D CA 0.312 54.323 54.000 0.018 0.000 0.839 86 D CB -0.338 40.491 40.800 0.048 0.000 0.948 86 D HN 0.260 nan 8.370 nan 0.000 0.460 87 L N 0.335 121.619 121.223 0.101 0.000 2.081 87 L HA -0.167 4.173 4.340 0.001 0.000 0.212 87 L C 2.061 179.060 176.870 0.214 0.000 1.080 87 L CA 1.721 56.678 54.840 0.195 0.000 0.754 87 L CB -0.656 41.437 42.059 0.055 0.000 0.893 87 L HN 0.169 nan 8.230 nan 0.000 0.433 88 T N -4.642 109.952 114.554 0.067 0.000 3.174 88 T HA 0.281 4.631 4.350 0.001 0.000 0.269 88 T C 1.270 176.011 174.700 0.068 0.000 1.017 88 T CA -0.374 61.778 62.100 0.086 0.000 0.899 88 T CB 0.454 69.336 68.868 0.024 0.000 1.077 88 T HN 0.227 nan 8.240 nan 0.000 0.552 89 R N -0.751 119.766 120.500 0.028 0.000 2.702 89 R HA 0.401 4.741 4.340 0.001 0.000 0.223 89 R C 2.024 178.256 176.300 -0.113 0.000 0.953 89 R CA -0.336 55.754 56.100 -0.018 0.000 1.068 89 R CB -0.007 30.280 30.300 -0.021 0.000 1.600 89 R HN 0.049 nan 8.270 nan 0.000 0.602 90 R N 0.526 120.902 120.500 -0.207 0.000 2.120 90 R HA 0.042 4.383 4.340 0.001 0.000 0.234 90 R C -0.517 175.268 176.300 -0.859 0.000 1.123 90 R CA 1.458 57.224 56.100 -0.557 0.000 0.975 90 R CB 0.080 29.940 30.300 -0.734 0.000 0.866 90 R HN -0.060 nan 8.270 nan 0.000 0.446 91 F N -0.519 119.260 119.950 -0.286 0.000 2.603 91 F HA 0.451 4.978 4.527 0.000 0.000 0.317 91 F C -2.046 173.691 175.800 -0.106 0.000 1.066 91 F CA -3.006 54.821 58.000 -0.288 0.000 0.941 91 F CB 1.479 40.086 39.000 -0.656 0.000 1.291 91 F HN -0.144 nan 8.300 nan 0.000 0.472 92 P HA 0.166 nan 4.420 nan 0.000 0.276 92 P C -0.863 176.564 177.300 0.211 0.000 1.253 92 P CA -0.094 63.100 63.100 0.157 0.000 0.766 92 P CB 0.851 32.631 31.700 0.132 0.000 0.845 93 L N 3.822 125.178 121.223 0.221 0.000 2.417 93 L HA 0.279 4.619 4.340 0.001 0.000 0.268 93 L C 1.054 178.065 176.870 0.235 0.000 1.158 93 L CA 0.411 55.395 54.840 0.240 0.000 0.819 93 L CB -0.120 42.086 42.059 0.245 0.000 1.112 93 L HN 0.443 nan 8.230 nan 0.000 0.458 94 E N 0.933 121.234 120.200 0.168 0.000 2.340 94 E HA 0.372 4.723 4.350 0.001 0.000 0.273 94 E C -1.293 175.332 176.600 0.040 0.000 0.891 94 E CA -0.829 55.672 56.400 0.169 0.000 0.757 94 E CB 2.369 32.158 29.700 0.149 0.000 1.231 94 E HN 0.492 nan 8.360 nan 0.000 0.439 95 E N 2.161 122.412 120.200 0.086 0.000 2.249 95 E HA 0.361 4.712 4.350 0.001 0.000 0.280 95 E C -0.931 175.633 176.600 -0.059 0.000 1.016 95 E CA -0.490 55.857 56.400 -0.088 0.000 0.830 95 E CB 0.850 30.540 29.700 -0.017 0.000 1.081 95 E HN 0.316 nan 8.360 nan 0.000 0.395 96 R N 4.089 124.463 120.500 -0.210 0.000 2.515 96 R HA 0.365 4.706 4.340 0.001 0.000 0.291 96 R C -0.927 175.148 176.300 -0.375 0.000 1.046 96 R CA -0.427 55.473 56.100 -0.333 0.000 0.914 96 R CB 1.374 31.186 30.300 -0.813 0.000 1.191 96 R HN 0.539 nan 8.270 nan 0.000 0.435 97 I N 4.433 124.919 120.570 -0.140 0.000 2.291 97 I HA 0.271 4.441 4.170 0.001 0.000 0.292 97 I C -0.433 175.797 176.117 0.188 0.000 1.064 97 I CA -0.110 61.157 61.300 -0.056 0.000 1.269 97 I CB 0.267 38.274 38.000 0.011 0.000 1.418 97 I HN 0.460 nan 8.210 nan 0.000 0.485 98 Y N 5.393 125.786 120.300 0.155 0.000 2.562 98 Y HA 0.535 5.086 4.550 0.001 0.000 0.343 98 Y C 0.264 176.316 175.900 0.254 0.000 1.025 98 Y CA -1.550 56.728 58.100 0.296 0.000 1.082 98 Y CB 1.870 40.509 38.460 0.299 0.000 1.264 98 Y HN 0.473 nan 8.280 nan 0.000 0.478 99 R N 2.020 122.822 120.500 0.503 0.000 2.500 99 R HA 0.467 4.807 4.340 0.001 0.000 0.275 99 R C -1.023 175.474 176.300 0.328 0.000 1.051 99 R CA -0.607 55.697 56.100 0.341 0.000 1.088 99 R CB 1.299 31.750 30.300 0.252 0.000 1.063 99 R HN 0.544 nan 8.270 nan 0.000 0.511 100 M N 2.585 122.340 119.600 0.258 0.000 2.093 100 M HA 0.250 4.730 4.480 0.001 0.000 0.297 100 M C -1.353 174.981 176.300 0.057 0.000 0.938 100 M CA -0.984 54.427 55.300 0.185 0.000 0.920 100 M CB 1.519 34.290 32.600 0.284 0.000 1.517 100 M HN 0.705 nan 8.290 nan 0.000 0.427 101 R N 3.883 124.368 120.500 -0.024 0.000 2.288 101 R HA 0.444 4.785 4.340 0.001 0.000 0.326 101 R C -1.104 175.088 176.300 -0.179 0.000 0.959 101 R CA -0.198 55.854 56.100 -0.079 0.000 0.834 101 R CB 0.656 30.970 30.300 0.023 0.000 1.157 101 R HN 0.803 nan 8.270 nan 0.000 0.470 102 C N 3.918 122.902 119.300 -0.527 0.000 2.534 102 C HA 0.277 4.737 4.460 0.001 0.000 0.385 102 C C 1.897 176.696 174.990 -0.318 0.000 1.264 102 C CA -0.576 58.083 59.018 -0.598 0.000 2.342 102 C CB 0.740 27.657 27.740 -1.371 0.000 2.564 102 C HN 0.828 nan 8.230 nan 0.000 0.603 103 V N 3.323 123.123 119.914 -0.189 0.000 2.913 103 V HA -0.064 4.056 4.120 0.001 0.000 0.260 103 V C 2.009 178.115 176.094 0.020 0.000 1.098 103 V CA 2.159 64.305 62.300 -0.256 0.000 1.121 103 V CB -0.691 31.088 31.823 -0.072 0.000 0.714 103 V HN 0.974 nan 8.190 nan 0.000 0.487 104 E N 0.651 120.774 120.200 -0.129 0.000 2.516 104 E HA 0.257 4.607 4.350 0.001 0.000 0.199 104 E C 1.044 177.428 176.600 -0.360 0.000 1.069 104 E CA 0.566 56.784 56.400 -0.302 0.000 0.876 104 E CB -0.112 29.517 29.700 -0.118 0.000 0.843 104 E HN 0.668 nan 8.360 nan 0.000 0.530 105 A N 0.811 123.512 122.820 -0.198 0.000 3.256 105 A HA -0.112 4.208 4.320 0.001 0.000 0.244 105 A C -0.278 177.340 177.584 0.056 0.000 1.350 105 A CA 0.717 52.712 52.037 -0.071 0.000 0.831 105 A CB -2.399 16.546 19.000 -0.092 0.000 1.046 105 A HN 0.500 nan 8.150 nan 0.000 0.602 106 W N -0.892 120.414 121.300 0.011 0.000 2.962 106 W HA 0.816 5.476 4.660 0.001 0.000 0.341 106 W C -0.086 176.473 176.519 0.067 0.000 1.155 106 W CA -0.335 57.023 57.345 0.022 0.000 1.165 106 W CB 1.105 30.577 29.460 0.019 0.000 1.435 106 W HN 1.118 nan 8.180 nan 0.000 0.546 107 S N 1.196 117.135 115.700 0.399 0.000 2.638 107 S HA 0.860 5.330 4.470 0.001 0.000 0.274 107 S C -1.024 173.755 174.600 0.298 0.000 1.157 107 S CA -0.991 57.379 58.200 0.283 0.000 0.826 107 S CB 2.642 65.995 63.200 0.255 0.000 1.139 107 S HN 0.601 nan 8.310 nan 0.000 0.474 108 M N 0.799 120.568 119.600 0.283 0.000 2.622 108 M HA 0.570 5.050 4.480 0.001 0.000 0.276 108 M C -1.739 174.751 176.300 0.317 0.000 1.265 108 M CA -0.829 54.581 55.300 0.184 0.000 0.850 108 M CB 2.529 35.229 32.600 0.165 0.000 1.720 108 M HN 0.527 nan 8.290 nan 0.000 0.465 109 V N 1.965 122.069 119.914 0.316 0.000 2.487 109 V HA 0.718 4.839 4.120 0.001 0.000 0.298 109 V C -1.000 175.094 176.094 -0.001 0.000 1.028 109 V CA -0.606 61.825 62.300 0.219 0.000 0.860 109 V CB 2.094 34.072 31.823 0.258 0.000 0.991 109 V HN 0.622 nan 8.190 nan 0.000 0.427 110 V N 6.722 126.519 119.914 -0.195 0.000 2.760 110 V HA 0.500 4.621 4.120 0.001 0.000 0.309 110 V C -2.538 173.115 176.094 -0.736 0.000 1.077 110 V CA -1.635 60.302 62.300 -0.605 0.000 0.910 110 V CB 3.021 34.145 31.823 -1.165 0.000 1.008 110 V HN 0.753 nan 8.190 nan 0.000 0.424 111 P HA 0.204 nan 4.420 nan 0.000 0.234 111 P C -0.630 176.333 177.300 -0.561 0.000 1.799 111 P CA -0.343 62.395 63.100 -0.603 0.000 1.118 111 P CB -0.029 31.299 31.700 -0.620 0.000 1.827 112 W N 2.940 124.032 121.300 -0.346 0.000 2.112 112 W HA 0.318 4.979 4.660 0.001 0.000 0.349 112 W C 0.747 177.035 176.519 -0.386 0.000 1.289 112 W CA -0.529 56.614 57.345 -0.337 0.000 1.256 112 W CB 0.542 29.801 29.460 -0.335 0.000 1.148 112 W HN 0.146 nan 8.180 nan 0.000 0.590 113 I N 2.065 122.603 120.570 -0.054 0.000 2.499 113 I HA 0.702 4.872 4.170 0.001 0.000 0.288 113 I C 0.434 176.458 176.117 -0.156 0.000 1.048 113 I CA -0.285 60.892 61.300 -0.205 0.000 1.062 113 I CB 1.434 39.218 38.000 -0.361 0.000 1.238 113 I HN 0.588 nan 8.210 nan 0.000 0.426 114 G N 5.095 113.804 108.800 -0.152 0.000 2.490 114 G HA2 0.581 4.542 3.960 0.001 0.000 0.308 114 G HA3 0.581 4.542 3.960 0.001 0.000 0.308 114 G C -1.852 172.992 174.900 -0.092 0.000 1.286 114 G CA -0.590 44.382 45.100 -0.212 0.000 0.825 114 G HN 0.435 nan 8.290 nan 0.000 0.479 115 F N -0.857 118.994 119.950 -0.165 0.000 2.563 115 F HA 0.832 5.359 4.527 0.000 0.000 0.316 115 F C -2.567 173.058 175.800 -0.292 0.000 1.076 115 F CA -3.263 54.620 58.000 -0.195 0.000 0.921 115 F CB 1.657 40.538 39.000 -0.199 0.000 1.209 115 F HN 0.343 nan 8.300 nan 0.000 0.462 116 P HA -0.039 nan 4.420 nan 0.000 0.268 116 P C 0.602 177.728 177.300 -0.290 0.000 1.205 116 P CA -0.182 62.730 63.100 -0.313 0.000 0.771 116 P CB 1.514 32.896 31.700 -0.529 0.000 0.858 117 L N 3.994 125.086 121.223 -0.219 0.000 2.191 117 L HA -0.180 4.160 4.340 0.001 0.000 0.212 117 L C 2.396 179.244 176.870 -0.037 0.000 1.103 117 L CA 2.002 56.791 54.840 -0.085 0.000 0.769 117 L CB -1.731 40.328 42.059 0.001 0.000 0.908 117 L HN 0.508 nan 8.230 nan 0.000 0.438 118 H N -1.780 117.316 119.070 0.044 0.000 2.489 118 H HA -0.074 4.482 4.556 0.001 0.000 0.293 118 H C 1.855 177.201 175.328 0.031 0.000 1.066 118 H CA 1.516 57.590 56.048 0.042 0.000 1.305 118 H CB -0.649 29.137 29.762 0.040 0.000 1.386 118 H HN 0.354 nan 8.280 nan 0.000 0.551 119 K N 0.026 120.395 120.400 -0.053 0.000 2.228 119 K HA 0.034 4.355 4.320 0.001 0.000 0.202 119 K C 2.013 178.601 176.600 -0.019 0.000 1.051 119 K CA 0.879 57.178 56.287 0.021 0.000 0.960 119 K CB 0.056 32.479 32.500 -0.128 0.000 0.743 119 K HN 0.333 nan 8.250 nan 0.000 0.458 120 L N 0.871 121.993 121.223 -0.167 0.000 2.127 120 L HA -0.042 4.298 4.340 0.001 0.000 0.203 120 L C 1.937 178.869 176.870 0.103 0.000 1.080 120 L CA 0.734 55.551 54.840 -0.038 0.000 0.768 120 L CB 0.035 42.073 42.059 -0.035 0.000 0.924 120 L HN 0.136 nan 8.230 nan 0.000 0.444 121 L N -0.347 120.928 121.223 0.087 0.000 2.265 121 L HA -0.159 4.182 4.340 0.001 0.000 0.215 121 L C 2.695 179.624 176.870 0.098 0.000 1.117 121 L CA 0.837 55.732 54.840 0.092 0.000 0.782 121 L CB -0.713 41.402 42.059 0.093 0.000 0.914 121 L HN 0.321 nan 8.230 nan 0.000 0.441 122 A N 0.162 123.053 122.820 0.118 0.000 1.897 122 A HA -0.125 4.195 4.320 0.001 0.000 0.215 122 A C 2.227 179.873 177.584 0.103 0.000 1.181 122 A CA 1.013 53.116 52.037 0.110 0.000 0.620 122 A CB -0.541 18.538 19.000 0.132 0.000 0.821 122 A HN 0.329 nan 8.150 nan 0.000 0.443 123 L N -0.930 120.373 121.223 0.134 0.000 2.127 123 L HA -0.220 4.120 4.340 0.001 0.000 0.211 123 L C 2.798 179.721 176.870 0.087 0.000 1.089 123 L CA 1.128 56.041 54.840 0.120 0.000 0.757 123 L CB -0.289 41.873 42.059 0.171 0.000 0.899 123 L HN 0.482 nan 8.230 nan 0.000 0.434 124 A N -1.241 121.630 122.820 0.086 0.000 2.147 124 A HA 0.012 4.332 4.320 0.001 0.000 0.211 124 A C 0.580 178.193 177.584 0.050 0.000 1.160 124 A CA -0.115 51.961 52.037 0.064 0.000 0.781 124 A CB 0.049 19.087 19.000 0.063 0.000 0.842 124 A HN 0.458 nan 8.150 nan 0.000 0.475 125 E N 0.035 120.267 120.200 0.053 0.000 2.560 125 E HA -0.121 4.229 4.350 0.001 0.000 0.158 125 E C -2.488 174.132 176.600 0.034 0.000 1.709 125 E CA 0.285 56.710 56.400 0.042 0.000 0.653 125 E CB -1.368 28.353 29.700 0.035 0.000 1.090 125 E HN 0.530 nan 8.360 nan 0.000 0.355 126 P HA -0.083 nan 4.420 nan 0.000 0.264 126 P C 0.516 177.830 177.300 0.023 0.000 1.193 126 P CA 0.251 63.368 63.100 0.028 0.000 0.763 126 P CB 0.753 32.471 31.700 0.029 0.000 0.810 127 T N -0.345 114.222 114.554 0.021 0.000 2.680 127 T HA 0.011 4.361 4.350 0.001 0.000 0.314 127 T C 1.568 176.278 174.700 0.017 0.000 1.045 127 T CA 0.255 62.366 62.100 0.018 0.000 1.025 127 T CB -0.284 68.594 68.868 0.018 0.000 1.000 127 T HN 0.424 nan 8.240 nan 0.000 0.535 128 S N 0.364 116.073 115.700 0.015 0.000 2.555 128 S HA -0.053 4.417 4.470 0.001 0.000 0.230 128 S C 1.384 175.994 174.600 0.016 0.000 0.978 128 S CA 0.184 58.391 58.200 0.013 0.000 0.934 128 S CB -0.534 62.672 63.200 0.010 0.000 0.766 128 S HN 0.728 nan 8.310 nan 0.000 0.533 129 N N 1.922 120.635 118.700 0.021 0.000 2.392 129 N HA 0.236 4.976 4.740 0.001 0.000 0.177 129 N C 0.462 175.997 175.510 0.040 0.000 1.066 129 N CA 0.591 53.658 53.050 0.028 0.000 0.895 129 N CB -0.022 38.481 38.487 0.026 0.000 0.988 129 N HN 0.550 nan 8.380 nan 0.000 0.457 130 A N 1.200 124.042 122.820 0.036 0.000 2.454 130 A HA 0.188 4.508 4.320 0.001 0.000 0.260 130 A C 0.970 178.577 177.584 0.039 0.000 1.106 130 A CA 0.131 52.196 52.037 0.047 0.000 0.780 130 A CB 0.472 19.493 19.000 0.035 0.000 1.044 130 A HN 0.105 nan 8.150 nan 0.000 0.498 131 K N 1.100 121.542 120.400 0.070 0.000 2.474 131 K HA 0.170 4.491 4.320 0.001 0.000 0.204 131 K C -0.960 175.495 176.600 -0.241 0.000 1.220 131 K CA 0.492 56.749 56.287 -0.050 0.000 0.966 131 K CB 0.604 33.108 32.500 0.006 0.000 1.049 131 K HN 0.749 nan 8.250 nan 0.000 0.554 132 Y N -0.101 120.236 120.300 0.062 0.000 2.605 132 Y HA 0.417 4.967 4.550 0.000 0.000 0.343 132 Y C -0.388 175.541 175.900 0.047 0.000 1.036 132 Y CA -1.214 56.944 58.100 0.096 0.000 1.065 132 Y CB 1.842 40.360 38.460 0.097 0.000 1.288 132 Y HN -0.408 nan 8.280 nan 0.000 0.481 133 V N 1.686 121.731 119.914 0.218 0.000 2.487 133 V HA 0.823 4.944 4.120 0.001 0.000 0.298 133 V C -0.537 175.493 176.094 -0.106 0.000 1.028 133 V CA -0.917 61.353 62.300 -0.050 0.000 0.860 133 V CB 1.308 33.028 31.823 -0.171 0.000 0.991 133 V HN 0.850 nan 8.190 nan 0.000 0.427 134 A N 4.880 127.568 122.820 -0.220 0.000 2.318 134 A HA 0.942 5.263 4.320 0.001 0.000 0.324 134 A C -1.132 176.303 177.584 -0.249 0.000 1.170 134 A CA -0.308 51.679 52.037 -0.084 0.000 0.810 134 A CB 0.636 19.639 19.000 0.005 0.000 1.198 134 A HN 0.605 nan 8.150 nan 0.000 0.484 135 F N 0.379 120.384 119.950 0.093 0.000 2.522 135 F HA 0.673 5.201 4.527 0.000 0.000 0.324 135 F C 0.407 176.278 175.800 0.117 0.000 1.077 135 F CA -0.485 57.573 58.000 0.096 0.000 0.944 135 F CB 2.107 41.156 39.000 0.082 0.000 1.175 135 F HN 0.669 nan 8.300 nan 0.000 0.468 136 E N 0.627 121.014 120.200 0.312 0.000 2.292 136 E HA 0.443 4.793 4.350 0.001 0.000 0.272 136 E C -1.352 175.419 176.600 0.286 0.000 0.881 136 E CA -0.592 55.964 56.400 0.259 0.000 0.754 136 E CB 1.915 31.717 29.700 0.170 0.000 1.201 136 E HN 0.643 nan 8.360 nan 0.000 0.425 137 T N 3.270 118.017 114.554 0.321 0.000 2.899 137 T HA 0.265 4.615 4.350 0.001 0.000 0.284 137 T C 0.643 175.532 174.700 0.316 0.000 1.004 137 T CA -0.454 61.850 62.100 0.340 0.000 1.043 137 T CB 0.564 69.660 68.868 0.380 0.000 1.013 137 T HN 0.515 nan 8.240 nan 0.000 0.518 138 I N 1.755 122.525 120.570 0.333 0.000 2.948 138 I HA 0.099 4.270 4.170 0.001 0.000 0.290 138 I C -0.814 175.444 176.117 0.235 0.000 1.226 138 I CA -0.164 61.269 61.300 0.222 0.000 1.413 138 I CB 0.336 38.454 38.000 0.197 0.000 1.352 138 I HN 0.635 nan 8.210 nan 0.000 0.597 139 Y N 6.764 127.091 120.300 0.044 0.000 2.388 139 Y HA 0.634 5.185 4.550 0.001 0.000 0.328 139 Y C -0.488 175.399 175.900 -0.021 0.000 0.963 139 Y CA -0.645 57.469 58.100 0.023 0.000 1.240 139 Y CB 1.124 39.602 38.460 0.031 0.000 1.118 139 Y HN 0.552 nan 8.280 nan 0.000 0.484 140 A N 8.666 131.228 122.820 -0.430 0.000 3.370 140 A HA 0.355 4.676 4.320 0.001 0.000 0.295 140 A C -2.275 175.033 177.584 -0.459 0.000 1.030 140 A CA -1.153 50.676 52.037 -0.345 0.000 0.883 140 A CB 0.207 19.122 19.000 -0.142 0.000 1.191 140 A HN 0.605 nan 8.150 nan 0.000 0.507 141 P HA -0.227 nan 4.420 nan 0.000 0.218 141 P C 0.681 177.814 177.300 -0.279 0.000 1.146 141 P CA 1.375 64.177 63.100 -0.496 0.000 0.813 141 P CB 0.311 31.732 31.700 -0.466 0.000 0.778 142 E N -0.830 119.249 120.200 -0.202 0.000 2.494 142 E HA -0.021 4.329 4.350 0.001 0.000 0.193 142 E C 1.562 178.104 176.600 -0.096 0.000 1.074 142 E CA 0.241 56.569 56.400 -0.120 0.000 0.867 142 E CB 0.020 29.674 29.700 -0.076 0.000 0.924 142 E HN 0.471 nan 8.360 nan 0.000 0.502 143 Q N -0.771 118.953 119.800 -0.126 0.000 2.210 143 Q HA 0.252 4.592 4.340 0.001 0.000 0.252 143 Q C 0.177 176.119 176.000 -0.097 0.000 0.811 143 Q CA 0.043 55.814 55.803 -0.054 0.000 0.953 143 Q CB 1.000 29.735 28.738 -0.004 0.000 1.136 143 Q HN 0.134 nan 8.270 nan 0.000 0.491 144 M N 2.705 122.127 119.600 -0.297 0.000 2.065 144 M HA 0.240 4.720 4.480 0.001 0.000 0.332 144 M C -1.996 174.047 176.300 -0.428 0.000 0.988 144 M CA -1.852 53.112 55.300 -0.559 0.000 0.944 144 M CB 1.296 33.412 32.600 -0.807 0.000 1.357 144 M HN -0.150 nan 8.290 nan 0.000 0.388 145 P HA -0.177 nan 4.420 nan 0.000 0.218 145 P C 1.254 178.419 177.300 -0.226 0.000 1.146 145 P CA 1.660 64.651 63.100 -0.182 0.000 0.820 145 P CB 0.067 31.719 31.700 -0.080 0.000 0.778 146 G N -0.010 108.589 108.800 -0.334 0.000 2.484 146 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 146 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 146 G C 1.362 175.981 174.900 -0.467 0.000 1.130 146 G CA 0.161 45.065 45.100 -0.326 0.000 0.784 146 G HN 0.371 nan 8.290 nan 0.000 0.543 147 Q N -0.435 119.002 119.800 -0.605 0.000 2.228 147 Q HA 0.191 4.531 4.340 0.001 0.000 0.211 147 Q C 1.407 177.261 176.000 -0.242 0.000 0.890 147 Q CA 0.099 55.564 55.803 -0.564 0.000 0.953 147 Q CB 0.363 28.707 28.738 -0.657 0.000 1.053 147 Q HN 0.540 nan 8.270 nan 0.000 0.471 148 Q N -0.584 119.111 119.800 -0.174 0.000 2.215 148 Q HA 0.085 4.425 4.340 0.001 0.000 0.257 148 Q C -0.531 175.450 176.000 -0.031 0.000 0.792 148 Q CA 0.114 55.865 55.803 -0.086 0.000 0.958 148 Q CB 1.182 29.862 28.738 -0.097 0.000 1.158 148 Q HN 0.098 nan 8.270 nan 0.000 0.490 149 D N -0.035 120.349 120.400 -0.026 0.000 2.593 149 D HA 0.199 4.840 4.640 0.001 0.000 0.251 149 D C 0.734 177.067 176.300 0.054 0.000 1.140 149 D CA -0.336 53.678 54.000 0.024 0.000 0.855 149 D CB 1.076 41.896 40.800 0.032 0.000 1.267 149 D HN -0.142 nan 8.370 nan 0.000 0.532 150 R N 2.620 123.171 120.500 0.084 0.000 2.105 150 R HA -0.138 4.202 4.340 0.001 0.000 0.239 150 R C 1.519 177.880 176.300 0.102 0.000 1.135 150 R CA 1.024 57.184 56.100 0.100 0.000 0.967 150 R CB -0.306 30.053 30.300 0.100 0.000 0.861 150 R HN 0.545 nan 8.270 nan 0.000 0.442 151 F N 1.091 121.056 119.950 0.025 0.000 2.219 151 F HA -0.016 4.512 4.527 0.001 0.000 0.294 151 F C 2.113 177.912 175.800 -0.001 0.000 1.086 151 F CA 0.697 58.708 58.000 0.018 0.000 1.330 151 F CB 0.078 39.084 39.000 0.009 0.000 1.047 151 F HN -0.206 nan 8.300 nan 0.000 0.495 152 I N 0.607 121.168 120.570 -0.015 0.000 2.361 152 I HA -0.180 3.990 4.170 0.001 0.000 0.251 152 I C 2.430 178.443 176.117 -0.172 0.000 1.133 152 I CA 1.590 62.836 61.300 -0.091 0.000 1.413 152 I CB -2.147 35.845 38.000 -0.013 0.000 1.073 152 I HN 0.294 nan 8.210 nan 0.000 0.424 153 G N -0.676 108.075 108.800 -0.083 0.000 3.141 153 G HA2 0.296 4.256 3.960 0.001 0.000 0.218 153 G HA3 0.296 4.256 3.960 0.001 0.000 0.218 153 G C 1.364 176.359 174.900 0.157 0.000 1.170 153 G CA 0.430 45.572 45.100 0.071 0.000 0.769 153 G HN 0.528 nan 8.290 nan 0.000 0.546 154 G N -0.659 108.069 108.800 -0.120 0.000 2.168 154 G HA2 0.135 4.095 3.960 0.001 0.000 0.263 154 G HA3 0.135 4.095 3.960 0.001 0.000 0.263 154 G C 1.152 176.062 174.900 0.016 0.000 0.977 154 G CA 0.854 45.926 45.100 -0.047 0.000 0.659 154 G HN 1.888 nan 8.290 nan 0.000 0.533 155 G N -1.180 107.630 108.800 0.016 0.000 2.272 155 G HA2 -0.115 3.845 3.960 0.001 0.000 0.280 155 G HA3 -0.115 3.845 3.960 0.001 0.000 0.280 155 G C 0.197 175.013 174.900 -0.139 0.000 1.067 155 G CA 0.639 45.731 45.100 -0.013 0.000 0.902 155 G HN 1.388 nan 8.290 nan 0.000 0.500 156 L N -0.844 120.244 121.223 -0.226 0.000 2.344 156 L HA 0.545 4.886 4.340 0.001 0.000 0.272 156 L C 0.854 177.366 176.870 -0.596 0.000 1.035 156 L CA -1.074 53.420 54.840 -0.575 0.000 0.807 156 L CB 1.596 43.139 42.059 -0.860 0.000 1.237 156 L HN 0.151 nan 8.230 nan 0.000 0.442 157 K N 2.014 122.098 120.400 -0.526 0.000 2.273 157 K HA 0.261 4.581 4.320 0.001 0.000 0.287 157 K C -1.236 175.129 176.600 -0.391 0.000 1.089 157 K CA -0.291 55.800 56.287 -0.327 0.000 0.909 157 K CB 0.290 32.654 32.500 -0.227 0.000 1.123 157 K HN 0.315 nan 8.250 nan 0.000 0.473 158 Y N 4.135 124.441 120.300 0.009 0.000 2.316 158 Y HA 0.249 4.799 4.550 0.001 0.000 0.324 158 Y C -1.404 174.548 175.900 0.086 0.000 1.267 158 Y CA -1.880 56.280 58.100 0.101 0.000 1.311 158 Y CB 0.276 38.852 38.460 0.194 0.000 1.267 158 Y HN 0.607 nan 8.280 nan 0.000 0.516 159 P HA -0.029 nan 4.420 nan 0.000 0.274 159 P C -1.113 176.345 177.300 0.263 0.000 1.231 159 P CA -0.280 63.068 63.100 0.414 0.000 0.790 159 P CB 0.624 32.526 31.700 0.336 0.000 0.951 160 Y N 1.605 122.037 120.300 0.220 0.000 2.610 160 Y HA 0.225 4.776 4.550 0.001 0.000 0.332 160 Y C 0.137 176.091 175.900 0.090 0.000 1.201 160 Y CA 0.694 58.846 58.100 0.087 0.000 1.465 160 Y CB 0.406 38.974 38.460 0.180 0.000 1.283 160 Y HN 0.204 nan 8.280 nan 0.000 0.563 161 V N 6.068 125.951 119.914 -0.052 0.000 2.971 161 V HA 0.597 4.717 4.120 0.001 0.000 0.309 161 V C -1.274 174.856 176.094 0.060 0.000 1.130 161 V CA -0.448 61.906 62.300 0.091 0.000 0.964 161 V CB 2.150 33.993 31.823 0.034 0.000 1.029 161 V HN 0.852 nan 8.190 nan 0.000 0.427 162 E N 2.007 122.340 120.200 0.220 0.000 2.449 162 E HA 0.778 5.128 4.350 0.001 0.000 0.278 162 E C -0.597 176.216 176.600 0.355 0.000 0.992 162 E CA -0.160 56.373 56.400 0.220 0.000 0.807 162 E CB 2.303 32.109 29.700 0.177 0.000 1.350 162 E HN 1.079 nan 8.360 nan 0.000 0.462 163 G N 0.133 109.103 108.800 0.284 0.000 2.694 163 G HA2 0.773 4.733 3.960 0.001 0.000 0.290 163 G HA3 0.773 4.733 3.960 0.001 0.000 0.290 163 G C -1.466 173.571 174.900 0.229 0.000 1.386 163 G CA -0.451 44.895 45.100 0.410 0.000 0.872 163 G HN 0.242 nan 8.290 nan 0.000 0.475 164 L N -0.297 121.188 121.223 0.436 0.000 2.506 164 L HA 0.529 4.869 4.340 0.001 0.000 0.257 164 L C 0.205 177.353 176.870 0.463 0.000 0.964 164 L CA -0.980 54.050 54.840 0.317 0.000 0.836 164 L CB 2.789 45.023 42.059 0.292 0.000 1.384 164 L HN 0.502 nan 8.230 nan 0.000 0.410 165 R N 0.203 120.943 120.500 0.400 0.000 2.738 165 R HA 0.105 4.445 4.340 0.001 0.000 0.268 165 R C 0.937 177.284 176.300 0.078 0.000 1.062 165 R CA -0.380 55.778 56.100 0.096 0.000 1.158 165 R CB 0.580 30.960 30.300 0.134 0.000 1.046 165 R HN 0.455 nan 8.270 nan 0.000 0.493 166 L N 2.509 123.704 121.223 -0.047 0.000 2.042 166 L HA -0.210 4.130 4.340 0.001 0.000 0.210 166 L C 1.380 178.285 176.870 0.058 0.000 1.076 166 L CA 2.279 57.132 54.840 0.022 0.000 0.749 166 L CB -0.585 41.463 42.059 -0.018 0.000 0.893 166 L HN 0.818 nan 8.230 nan 0.000 0.432 167 D N -1.640 118.778 120.400 0.030 0.000 2.178 167 D HA -0.221 4.420 4.640 0.001 0.000 0.201 167 D C 1.693 178.067 176.300 0.122 0.000 0.980 167 D CA 1.485 55.507 54.000 0.037 0.000 0.842 167 D CB -0.439 40.344 40.800 -0.028 0.000 0.948 167 D HN 0.536 nan 8.370 nan 0.000 0.472 168 E N 0.664 120.977 120.200 0.188 0.000 2.028 168 E HA -0.126 4.225 4.350 0.001 0.000 0.191 168 E C 2.337 179.144 176.600 0.346 0.000 0.988 168 E CA 1.114 57.725 56.400 0.352 0.000 0.799 168 E CB -0.273 29.667 29.700 0.401 0.000 0.755 168 E HN 0.409 nan 8.360 nan 0.000 0.447 169 A N 1.269 124.241 122.820 0.254 0.000 1.978 169 A HA -0.164 4.157 4.320 0.001 0.000 0.220 169 A C 2.083 179.799 177.584 0.221 0.000 1.170 169 A CA 1.282 53.462 52.037 0.238 0.000 0.636 169 A CB -0.261 18.881 19.000 0.236 0.000 0.810 169 A HN 0.132 nan 8.150 nan 0.000 0.448 170 M N -0.425 119.294 119.600 0.198 0.000 2.595 170 M HA 0.047 4.527 4.480 0.001 0.000 0.248 170 M C 0.715 177.135 176.300 0.201 0.000 1.119 170 M CA 0.275 55.686 55.300 0.184 0.000 1.079 170 M CB -1.091 31.566 32.600 0.095 0.000 1.472 170 M HN 0.456 nan 8.290 nan 0.000 0.501 171 H N 3.218 122.372 119.070 0.140 0.000 2.928 171 H HA 0.016 4.572 4.556 0.000 0.000 0.338 171 H C -1.529 173.906 175.328 0.178 0.000 1.047 171 H CA -0.540 55.564 56.048 0.094 0.000 1.435 171 H CB 1.124 30.908 29.762 0.036 0.000 1.428 171 H HN 0.003 nan 8.280 nan 0.000 0.590 172 P HA -0.166 nan 4.420 nan 0.000 0.221 172 P C 1.512 178.962 177.300 0.251 0.000 1.145 172 P CA 0.659 63.915 63.100 0.261 0.000 0.795 172 P CB 0.435 32.235 31.700 0.168 0.000 0.775 173 L N -0.179 121.288 121.223 0.406 0.000 2.179 173 L HA 0.026 4.366 4.340 0.001 0.000 0.208 173 L C 1.608 178.486 176.870 0.014 0.000 1.096 173 L CA 1.234 56.110 54.840 0.060 0.000 0.779 173 L CB -1.787 40.238 42.059 -0.056 0.000 0.922 173 L HN 0.047 nan 8.230 nan 0.000 0.443 174 T N 0.909 115.556 114.554 0.154 0.000 2.817 174 T HA 0.369 4.719 4.350 0.001 0.000 0.295 174 T C -0.312 174.315 174.700 -0.121 0.000 0.958 174 T CA -0.437 61.654 62.100 -0.015 0.000 1.157 174 T CB -0.206 68.684 68.868 0.036 0.000 0.898 174 T HN 0.219 nan 8.240 nan 0.000 0.536 175 L N 2.436 123.525 121.223 -0.224 0.000 2.388 175 L HA 0.677 5.017 4.340 0.001 0.000 0.264 175 L C -0.412 176.176 176.870 -0.471 0.000 0.998 175 L CA -1.430 53.211 54.840 -0.332 0.000 0.817 175 L CB 2.146 44.010 42.059 -0.324 0.000 1.338 175 L HN 0.407 nan 8.230 nan 0.000 0.414 176 M N 2.709 121.919 119.600 -0.651 0.000 2.220 176 M HA 0.232 4.712 4.480 0.001 0.000 0.343 176 M C -0.319 175.501 176.300 -0.801 0.000 1.470 176 M CA 0.341 55.174 55.300 -0.780 0.000 1.161 176 M CB 0.351 32.234 32.600 -1.195 0.000 1.737 176 M HN 0.702 nan 8.290 nan 0.000 0.464 177 T N 3.711 117.917 114.554 -0.581 0.000 2.771 177 T HA 0.407 4.758 4.350 0.001 0.000 0.291 177 T C 1.260 175.756 174.700 -0.339 0.000 0.954 177 T CA -0.603 61.215 62.100 -0.471 0.000 1.045 177 T CB 1.115 69.624 68.868 -0.599 0.000 0.917 177 T HN 0.604 nan 8.240 nan 0.000 0.484 178 V N 0.303 120.080 119.914 -0.228 0.000 3.432 178 V HA 0.687 4.807 4.120 0.001 0.000 0.298 178 V C 0.587 176.636 176.094 -0.074 0.000 1.464 178 V CA 0.317 62.536 62.300 -0.136 0.000 1.046 178 V CB -0.006 31.778 31.823 -0.065 0.000 0.887 178 V HN 0.904 nan 8.190 nan 0.000 0.441 179 G N -1.041 107.725 108.800 -0.057 0.000 2.687 179 G HA2 0.647 4.608 3.960 0.001 0.000 0.291 179 G HA3 0.647 4.608 3.960 0.001 0.000 0.291 179 G C -1.933 172.990 174.900 0.039 0.000 1.420 179 G CA -0.233 44.852 45.100 -0.025 0.000 0.796 179 G HN 0.801 nan 8.290 nan 0.000 0.485 180 V N -0.884 119.032 119.914 0.003 0.000 2.950 180 V HA 0.490 4.611 4.120 0.001 0.000 0.295 180 V C -0.931 175.152 176.094 -0.018 0.000 1.297 180 V CA -0.490 61.783 62.300 -0.044 0.000 0.962 180 V CB 1.286 33.131 31.823 0.037 0.000 1.081 180 V HN 1.293 nan 8.190 nan 0.000 0.432 181 Y N 4.756 124.954 120.300 -0.171 0.000 3.234 181 Y HA -0.172 4.378 4.550 0.001 0.000 0.207 181 Y C 1.508 177.366 175.900 -0.070 0.000 1.316 181 Y CA 1.933 59.965 58.100 -0.114 0.000 1.309 181 Y CB -1.052 37.357 38.460 -0.086 0.000 1.408 181 Y HN 1.811 nan 8.280 nan 0.000 0.544 182 G N -0.743 108.010 108.800 -0.078 0.000 2.196 182 G HA2 -0.331 3.629 3.960 0.001 0.000 0.268 182 G HA3 -0.331 3.629 3.960 0.001 0.000 0.268 182 G C 0.305 175.256 174.900 0.085 0.000 0.975 182 G CA 0.753 45.860 45.100 0.011 0.000 0.648 182 G HN 0.410 nan 8.290 nan 0.000 0.538 183 K N -0.163 120.260 120.400 0.037 0.000 2.395 183 K HA 0.768 5.088 4.320 0.001 0.000 0.247 183 K C 0.360 176.980 176.600 0.032 0.000 0.973 183 K CA -0.350 55.973 56.287 0.059 0.000 0.828 183 K CB 1.921 34.463 32.500 0.070 0.000 1.272 183 K HN 0.724 nan 8.250 nan 0.000 0.439 184 A N 1.855 124.701 122.820 0.042 0.000 2.555 184 A HA 0.064 4.385 4.320 0.001 0.000 0.233 184 A C 0.415 178.015 177.584 0.027 0.000 1.060 184 A CA -0.071 51.984 52.037 0.029 0.000 0.759 184 A CB -0.279 18.750 19.000 0.048 0.000 0.995 184 A HN 0.641 nan 8.150 nan 0.000 0.506 185 L N 2.685 123.915 121.223 0.011 0.000 2.514 185 L HA 0.108 4.448 4.340 0.001 0.000 0.280 185 L C -1.844 175.039 176.870 0.022 0.000 1.223 185 L CA -1.032 53.822 54.840 0.022 0.000 0.864 185 L CB 0.212 42.264 42.059 -0.013 0.000 1.118 185 L HN 0.504 nan 8.230 nan 0.000 0.494 186 P HA 0.164 nan 4.420 nan 0.000 0.277 186 P C -1.966 175.346 177.300 0.021 0.000 1.240 186 P CA -1.383 61.730 63.100 0.022 0.000 0.798 186 P CB 0.359 32.074 31.700 0.025 0.000 0.979 187 P HA -0.227 nan 4.420 nan 0.000 0.216 187 P C 1.003 178.364 177.300 0.101 0.000 1.150 187 P CA 1.731 64.843 63.100 0.020 0.000 0.843 187 P CB 0.021 31.679 31.700 -0.071 0.000 0.787 188 Q N 0.299 120.130 119.800 0.052 0.000 2.181 188 Q HA -0.156 4.185 4.340 0.001 0.000 0.205 188 Q C 1.384 177.487 176.000 0.173 0.000 0.980 188 Q CA 1.580 57.471 55.803 0.147 0.000 0.862 188 Q CB -1.214 27.566 28.738 0.070 0.000 0.905 188 Q HN 0.454 nan 8.270 nan 0.000 0.429 189 N N -0.817 117.930 118.700 0.078 0.000 2.313 189 N HA 0.262 5.002 4.740 0.001 0.000 0.207 189 N C -0.090 175.337 175.510 -0.139 0.000 1.141 189 N CA 0.454 53.514 53.050 0.016 0.000 0.830 189 N CB 0.995 39.561 38.487 0.132 0.000 1.008 189 N HN 0.329 nan 8.380 nan 0.000 0.481 190 G N -0.189 108.512 108.800 -0.165 0.000 2.140 190 G HA2 -0.204 3.756 3.960 0.001 0.000 0.211 190 G HA3 -0.204 3.756 3.960 0.001 0.000 0.211 190 G C 0.225 175.047 174.900 -0.130 0.000 1.013 190 G CA -0.176 44.777 45.100 -0.246 0.000 0.705 190 G HN 0.527 nan 8.290 nan 0.000 0.508 191 A N 0.469 123.252 122.820 -0.061 0.000 2.555 191 A HA 0.544 4.864 4.320 0.001 0.000 0.233 191 A C -0.075 177.286 177.584 -0.372 0.000 1.060 191 A CA 0.276 52.222 52.037 -0.150 0.000 0.759 191 A CB 0.504 19.463 19.000 -0.069 0.000 0.995 191 A HN 0.286 nan 8.150 nan 0.000 0.506 192 P HA 0.192 nan 4.420 nan 0.000 0.267 192 P C -0.491 176.607 177.300 -0.337 0.000 1.289 192 P CA 0.355 63.219 63.100 -0.393 0.000 0.866 192 P CB 0.207 31.698 31.700 -0.349 0.000 1.309 193 V N -0.058 119.630 119.914 -0.376 0.000 2.888 193 V HA 0.652 4.772 4.120 0.001 0.000 0.309 193 V C -0.325 175.628 176.094 -0.234 0.000 1.114 193 V CA -0.780 61.371 62.300 -0.248 0.000 0.940 193 V CB 2.997 34.740 31.823 -0.134 0.000 1.021 193 V HN -0.022 nan 8.190 nan 0.000 0.426 194 R N 2.586 122.914 120.500 -0.287 0.000 2.680 194 R HA 0.627 4.967 4.340 0.001 0.000 0.269 194 R C -2.412 173.636 176.300 -0.421 0.000 1.026 194 R CA -0.715 55.183 56.100 -0.336 0.000 0.889 194 R CB 2.426 32.500 30.300 -0.376 0.000 1.241 194 R HN 0.700 nan 8.270 nan 0.000 0.463 195 L N 3.662 124.617 121.223 -0.445 0.000 2.325 195 L HA 0.571 4.912 4.340 0.001 0.000 0.279 195 L C -0.954 175.573 176.870 -0.571 0.000 1.054 195 L CA -0.384 54.146 54.840 -0.515 0.000 0.804 195 L CB 1.063 42.749 42.059 -0.622 0.000 1.200 195 L HN 0.474 nan 8.230 nan 0.000 0.436 196 I N 5.981 126.208 120.570 -0.572 0.000 2.478 196 I HA 0.339 4.509 4.170 0.001 0.000 0.287 196 I C -0.954 174.866 176.117 -0.495 0.000 1.042 196 I CA -0.442 60.512 61.300 -0.577 0.000 1.067 196 I CB 1.977 39.541 38.000 -0.726 0.000 1.233 196 I HN 0.274 nan 8.210 nan 0.000 0.431 197 V N 8.750 128.325 119.914 -0.565 0.000 2.380 197 V HA 0.235 4.355 4.120 0.001 0.000 0.268 197 V C -1.395 174.251 176.094 -0.747 0.000 1.008 197 V CA -0.916 60.918 62.300 -0.777 0.000 0.823 197 V CB 1.421 32.653 31.823 -0.986 0.000 1.053 197 V HN 0.550 nan 8.190 nan 0.000 0.446 198 P HA -0.151 nan 4.420 nan 0.000 0.220 198 P C 1.136 178.300 177.300 -0.227 0.000 1.144 198 P CA 1.418 64.226 63.100 -0.486 0.000 0.800 198 P CB 0.132 31.235 31.700 -0.995 0.000 0.772 199 W N 0.157 121.251 121.300 -0.343 0.000 3.290 199 W HA 0.397 5.057 4.660 0.000 0.000 0.287 199 W C 0.188 176.611 176.519 -0.161 0.000 1.288 199 W CA -0.541 56.740 57.345 -0.106 0.000 1.725 199 W CB -0.288 29.135 29.460 -0.061 0.000 1.103 199 W HN -0.268 nan 8.180 nan 0.000 0.670 200 K N 0.273 120.267 120.400 -0.677 0.000 2.238 200 K HA 0.306 4.626 4.320 0.001 0.000 0.239 200 K C -0.763 175.466 176.600 -0.618 0.000 0.987 200 K CA -1.211 54.650 56.287 -0.710 0.000 0.857 200 K CB 1.531 33.528 32.500 -0.839 0.000 1.154 200 K HN -0.144 nan 8.250 nan 0.000 0.439 201 Y N -0.384 119.613 120.300 -0.506 0.000 2.546 201 Y HA -0.115 4.435 4.550 0.000 0.000 0.351 201 Y C 1.881 177.423 175.900 -0.595 0.000 1.266 201 Y CA 0.281 58.079 58.100 -0.502 0.000 1.487 201 Y CB 0.419 38.568 38.460 -0.518 0.000 1.365 201 Y HN 0.897 nan 8.280 nan 0.000 0.642 202 G N 1.272 109.931 108.800 -0.234 0.000 2.448 202 G HA2 -0.282 3.678 3.960 0.001 0.000 0.219 202 G HA3 -0.282 3.678 3.960 0.001 0.000 0.219 202 G C 1.240 176.021 174.900 -0.199 0.000 1.127 202 G CA 0.721 45.675 45.100 -0.242 0.000 0.766 202 G HN 0.761 nan 8.290 nan 0.000 0.552 203 F N 0.901 120.743 119.950 -0.181 0.000 2.494 203 F HA 0.203 4.731 4.527 0.000 0.000 0.298 203 F C 2.008 177.797 175.800 -0.019 0.000 1.106 203 F CA 0.651 58.571 58.000 -0.134 0.000 1.452 203 F CB -0.138 38.645 39.000 -0.362 0.000 1.085 203 F HN -0.076 nan 8.300 nan 0.000 0.569 204 K N 1.227 121.456 120.400 -0.286 0.000 2.365 204 K HA 0.133 4.453 4.320 0.001 0.000 0.197 204 K C 1.421 177.846 176.600 -0.291 0.000 1.042 204 K CA 0.782 56.912 56.287 -0.262 0.000 0.987 204 K CB -0.617 31.580 32.500 -0.505 0.000 0.779 204 K HN 0.386 nan 8.250 nan 0.000 0.484 205 G N 2.670 111.282 108.800 -0.313 0.000 3.316 205 G HA2 0.095 4.056 3.960 0.001 0.000 0.255 205 G HA3 0.095 4.056 3.960 0.001 0.000 0.255 205 G C 0.174 174.863 174.900 -0.352 0.000 0.880 205 G CA -0.443 44.427 45.100 -0.384 0.000 1.956 205 G HN 0.241 nan 8.290 nan 0.000 0.634 206 I N 0.392 120.782 120.570 -0.300 0.000 2.845 206 I HA 0.052 4.222 4.170 0.001 0.000 0.296 206 I C 0.312 176.236 176.117 -0.321 0.000 1.216 206 I CA 0.258 61.399 61.300 -0.265 0.000 1.438 206 I CB 0.473 38.453 38.000 -0.033 0.000 1.342 206 I HN 0.206 nan 8.210 nan 0.000 0.577 207 K N 4.824 124.991 120.400 -0.389 0.000 2.132 207 K HA 0.332 4.653 4.320 0.001 0.000 0.241 207 K C 0.227 176.773 176.600 -0.089 0.000 1.000 207 K CA -0.576 55.494 56.287 -0.362 0.000 0.911 207 K CB 1.185 33.223 32.500 -0.770 0.000 1.093 207 K HN 0.700 nan 8.250 nan 0.000 0.460 208 S N 0.711 116.384 115.700 -0.046 0.000 3.292 208 S HA -0.180 4.290 4.470 0.001 0.000 0.360 208 S C 0.047 174.879 174.600 0.388 0.000 0.930 208 S CA 0.136 58.424 58.200 0.147 0.000 1.317 208 S CB -1.633 61.804 63.200 0.395 0.000 0.920 208 S HN 0.380 nan 8.310 nan 0.000 0.540 209 I N 0.824 121.570 120.570 0.293 0.000 2.529 209 I HA 0.200 4.370 4.170 0.001 0.000 0.284 209 I C 1.255 177.717 176.117 0.574 0.000 1.082 209 I CA 0.149 61.670 61.300 0.369 0.000 1.406 209 I CB 1.114 39.272 38.000 0.263 0.000 1.405 209 I HN 0.307 nan 8.210 nan 0.000 0.548 210 V N 3.882 124.031 119.914 0.391 0.000 3.497 210 V HA 0.185 4.305 4.120 0.001 0.000 0.272 210 V C 0.157 176.348 176.094 0.162 0.000 1.474 210 V CA 0.497 62.942 62.300 0.242 0.000 1.025 210 V CB 0.977 32.821 31.823 0.036 0.000 0.820 210 V HN 0.792 nan 8.190 nan 0.000 0.437 211 S N 0.265 116.075 115.700 0.183 0.000 2.546 211 S HA 0.686 5.156 4.470 0.001 0.000 0.272 211 S C -1.297 173.366 174.600 0.104 0.000 1.140 211 S CA -0.534 57.738 58.200 0.120 0.000 0.920 211 S CB 1.667 64.915 63.200 0.080 0.000 1.083 211 S HN 0.191 nan 8.310 nan 0.000 0.476 212 I N 3.651 124.240 120.570 0.032 0.000 2.447 212 I HA 0.502 4.672 4.170 0.001 0.000 0.287 212 I C -0.531 175.518 176.117 -0.113 0.000 1.023 212 I CA -0.589 60.640 61.300 -0.119 0.000 1.083 212 I CB 2.074 40.026 38.000 -0.081 0.000 1.245 212 I HN 0.595 nan 8.210 nan 0.000 0.434 213 K N 7.154 127.453 120.400 -0.169 0.000 2.507 213 K HA 0.477 4.797 4.320 0.001 0.000 0.252 213 K C -1.418 175.132 176.600 -0.084 0.000 0.943 213 K CA -0.679 55.555 56.287 -0.088 0.000 0.808 213 K CB 1.677 34.149 32.500 -0.045 0.000 1.142 213 K HN 0.452 nan 8.250 nan 0.000 0.426 214 L N 4.285 125.484 121.223 -0.041 0.000 2.331 214 L HA 0.288 4.628 4.340 0.001 0.000 0.278 214 L C 0.670 177.553 176.870 0.022 0.000 1.106 214 L CA 0.215 55.052 54.840 -0.005 0.000 0.824 214 L CB 0.683 42.746 42.059 0.007 0.000 1.142 214 L HN 0.931 nan 8.230 nan 0.000 0.443 215 T N 0.404 114.994 114.554 0.061 0.000 2.864 215 T HA 0.532 4.882 4.350 0.001 0.000 0.289 215 T C 0.842 175.612 174.700 0.116 0.000 1.082 215 T CA -0.823 61.315 62.100 0.063 0.000 1.009 215 T CB 2.039 70.927 68.868 0.034 0.000 1.234 215 T HN 0.546 nan 8.240 nan 0.000 0.526 216 R N -0.281 120.269 120.500 0.084 0.000 2.189 216 R HA 0.291 4.631 4.340 0.001 0.000 0.203 216 R C 0.379 176.760 176.300 0.135 0.000 1.012 216 R CA 0.267 56.433 56.100 0.110 0.000 1.015 216 R CB 0.201 30.535 30.300 0.056 0.000 0.938 216 R HN 0.540 nan 8.270 nan 0.000 0.472 217 E N 1.026 121.228 120.200 0.004 0.000 2.235 217 E HA 0.184 4.534 4.350 0.001 0.000 0.265 217 E C -0.834 175.422 176.600 -0.573 0.000 0.940 217 E CA -1.046 55.242 56.400 -0.187 0.000 0.819 217 E CB 1.395 31.003 29.700 -0.152 0.000 1.206 217 E HN -0.084 nan 8.360 nan 0.000 0.409 218 R N 2.853 122.720 120.500 -1.056 0.000 2.446 218 R HA 0.080 4.421 4.340 0.001 0.000 0.325 218 R C -1.885 174.060 176.300 -0.591 0.000 0.997 218 R CA -0.686 54.579 56.100 -1.392 0.000 1.010 218 R CB -0.025 29.535 30.300 -1.234 0.000 0.946 218 R HN 0.204 nan 8.270 nan 0.000 0.422 219 P HA 0.142 nan 4.420 nan 0.000 0.272 219 P C -2.603 174.689 177.300 -0.014 0.000 1.240 219 P CA -1.208 61.840 63.100 -0.087 0.000 0.791 219 P CB 0.349 32.068 31.700 0.032 0.000 0.978 220 P HA 0.149 nan 4.420 nan 0.000 0.274 220 P C -0.632 176.700 177.300 0.052 0.000 1.231 220 P CA 0.125 63.227 63.100 0.003 0.000 0.790 220 P CB 0.496 32.172 31.700 -0.040 0.000 0.951 221 T N 1.715 116.298 114.554 0.048 0.000 2.792 221 T HA 0.197 4.547 4.350 0.001 0.000 0.280 221 T C 1.452 176.071 174.700 -0.135 0.000 0.990 221 T CA -0.127 61.989 62.100 0.027 0.000 0.960 221 T CB 0.869 69.826 68.868 0.148 0.000 0.939 221 T HN 0.304 nan 8.240 nan 0.000 0.439 222 T N 2.122 116.479 114.554 -0.328 0.000 2.653 222 T HA -0.159 4.191 4.350 0.001 0.000 0.268 222 T C 1.428 175.750 174.700 -0.630 0.000 1.035 222 T CA 1.725 63.470 62.100 -0.593 0.000 1.154 222 T CB -0.190 68.025 68.868 -1.089 0.000 0.862 222 T HN 0.685 nan 8.240 nan 0.000 0.441 223 W N 1.826 122.844 121.300 -0.470 0.000 2.476 223 W HA 0.097 4.758 4.660 0.000 0.000 0.281 223 W C 2.543 178.906 176.519 -0.260 0.000 1.230 223 W CA 0.327 57.362 57.345 -0.517 0.000 1.287 223 W CB -0.326 28.514 29.460 -1.035 0.000 1.108 223 W HN 0.288 nan 8.180 nan 0.000 0.567 224 N N 0.616 119.338 118.700 0.037 0.000 2.223 224 N HA -0.159 4.581 4.740 0.001 0.000 0.185 224 N C 1.498 177.021 175.510 0.021 0.000 1.016 224 N CA 1.157 54.266 53.050 0.099 0.000 0.863 224 N CB -0.149 38.420 38.487 0.136 0.000 0.983 224 N HN 0.099 nan 8.380 nan 0.000 0.429 225 L N 1.702 122.883 121.223 -0.071 0.000 2.005 225 L HA 0.025 4.365 4.340 0.001 0.000 0.207 225 L C 2.775 179.582 176.870 -0.105 0.000 1.072 225 L CA 1.710 56.489 54.840 -0.101 0.000 0.744 225 L CB -1.337 40.626 42.059 -0.160 0.000 0.895 225 L HN 0.178 nan 8.230 nan 0.000 0.433 226 A N -0.884 121.823 122.820 -0.188 0.000 1.948 226 A HA 0.046 4.366 4.320 0.001 0.000 0.220 226 A C 1.374 178.959 177.584 0.001 0.000 1.177 226 A CA 1.815 53.750 52.037 -0.170 0.000 0.636 226 A CB -0.673 18.085 19.000 -0.404 0.000 0.815 226 A HN 0.424 nan 8.150 nan 0.000 0.449 227 A N -1.992 120.895 122.820 0.112 0.000 3.307 227 A HA 0.586 4.906 4.320 0.001 0.000 0.289 227 A C -1.681 175.938 177.584 0.057 0.000 1.138 227 A CA -0.602 51.507 52.037 0.120 0.000 0.860 227 A CB 0.295 19.431 19.000 0.227 0.000 1.318 227 A HN 0.071 nan 8.150 nan 0.000 0.551 228 P HA -0.244 nan 4.420 nan 0.000 0.218 228 P C 0.967 178.242 177.300 -0.042 0.000 1.150 228 P CA 1.968 65.072 63.100 0.006 0.000 0.841 228 P CB 0.166 31.863 31.700 -0.005 0.000 0.784 229 D N -1.308 119.038 120.400 -0.090 0.000 2.349 229 D HA -0.093 4.548 4.640 0.001 0.000 0.224 229 D C 1.132 177.259 176.300 -0.288 0.000 1.029 229 D CA 0.803 54.715 54.000 -0.147 0.000 0.879 229 D CB -0.245 40.478 40.800 -0.129 0.000 0.906 229 D HN 0.322 nan 8.370 nan 0.000 0.528 230 E N -1.149 118.804 120.200 -0.412 0.000 2.444 230 E HA 0.077 4.427 4.350 0.001 0.000 0.209 230 E C -0.469 175.594 176.600 -0.895 0.000 0.806 230 E CA -0.073 55.817 56.400 -0.850 0.000 1.240 230 E CB 0.553 29.516 29.700 -1.229 0.000 1.238 230 E HN 0.153 nan 8.360 nan 0.000 0.591 231 Y N 1.032 121.268 120.300 -0.107 0.000 2.388 231 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 231 Y C 0.672 176.631 175.900 0.098 0.000 0.963 231 Y CA -0.971 57.099 58.100 -0.050 0.000 1.240 231 Y CB 1.522 39.789 38.460 -0.321 0.000 1.118 231 Y HN -0.085 nan 8.280 nan 0.000 0.484 232 G N 1.208 110.204 108.800 0.327 0.000 2.588 232 G HA2 0.124 4.084 3.960 0.001 0.000 0.281 232 G HA3 0.124 4.084 3.960 0.001 0.000 0.281 232 G C 0.306 175.415 174.900 0.347 0.000 1.236 232 G CA -0.382 44.896 45.100 0.296 0.000 0.969 232 G HN 0.689 nan 8.290 nan 0.000 0.504 233 F N -0.901 119.111 119.950 0.102 0.000 2.187 233 F HA 0.058 4.586 4.527 0.001 0.000 0.295 233 F C 2.230 177.975 175.800 -0.092 0.000 1.091 233 F CA 1.215 59.196 58.000 -0.032 0.000 1.308 233 F CB 0.073 38.937 39.000 -0.227 0.000 1.030 233 F HN 0.397 nan 8.300 nan 0.000 0.487 234 Y N 0.815 121.241 120.300 0.210 0.000 2.184 234 Y HA 0.202 4.752 4.550 0.000 0.000 0.290 234 Y C 2.008 177.861 175.900 -0.079 0.000 1.129 234 Y CA 0.788 58.930 58.100 0.071 0.000 1.144 234 Y CB -1.159 37.403 38.460 0.170 0.000 0.995 234 Y HN 0.100 nan 8.280 nan 0.000 0.513 235 A N 0.732 123.641 122.820 0.148 0.000 2.783 235 A HA -0.241 4.079 4.320 0.001 0.000 0.292 235 A C -0.152 177.281 177.584 -0.253 0.000 1.495 235 A CA 0.499 52.557 52.037 0.036 0.000 0.787 235 A CB -2.461 16.411 19.000 -0.213 0.000 1.017 235 A HN 0.458 nan 8.150 nan 0.000 0.516 236 N N -0.264 118.332 118.700 -0.173 0.000 2.513 236 N HA 0.334 5.074 4.740 0.001 0.000 0.268 236 N C 0.292 175.487 175.510 -0.526 0.000 1.180 236 N CA 0.075 52.979 53.050 -0.242 0.000 0.948 236 N CB 1.039 39.460 38.487 -0.110 0.000 1.083 236 N HN 0.270 nan 8.380 nan 0.000 0.455 237 V N 3.059 122.609 119.914 -0.606 0.000 2.485 237 V HA 0.027 4.147 4.120 0.001 0.000 0.287 237 V C 0.650 176.492 176.094 -0.420 0.000 1.022 237 V CA 0.158 62.022 62.300 -0.727 0.000 1.067 237 V CB -0.276 31.303 31.823 -0.406 0.000 0.967 237 V HN 0.620 nan 8.190 nan 0.000 0.479 238 N N 7.122 125.672 118.700 -0.250 0.000 2.519 238 N HA 0.315 5.056 4.740 0.001 0.000 0.291 238 N C -2.037 173.380 175.510 -0.154 0.000 1.107 238 N CA -1.412 51.502 53.050 -0.226 0.000 0.904 238 N CB 3.114 41.484 38.487 -0.193 0.000 1.500 238 N HN 0.240 nan 8.380 nan 0.000 0.510 239 P HA -0.021 nan 4.420 nan 0.000 0.234 239 P C 0.306 177.367 177.300 -0.397 0.000 1.167 239 P CA 0.839 63.718 63.100 -0.367 0.000 0.763 239 P CB 0.131 31.536 31.700 -0.492 0.000 0.835 240 Y N -0.690 119.605 120.300 -0.009 0.000 2.482 240 Y HA 0.195 4.745 4.550 0.001 0.000 0.270 240 Y C 1.369 177.266 175.900 -0.005 0.000 1.152 240 Y CA -0.310 57.785 58.100 -0.010 0.000 1.292 240 Y CB -0.067 38.375 38.460 -0.029 0.000 1.070 240 Y HN -0.225 nan 8.280 nan 0.000 0.528 241 V N 1.544 121.513 119.914 0.092 0.000 2.326 241 V HA 0.396 4.516 4.120 0.001 0.000 0.281 241 V C -0.806 175.313 176.094 0.042 0.000 1.015 241 V CA -0.803 61.535 62.300 0.064 0.000 0.823 241 V CB 0.413 32.270 31.823 0.056 0.000 1.009 241 V HN -0.020 nan 8.190 nan 0.000 0.436 242 D N 3.929 124.338 120.400 0.015 0.000 2.377 242 D HA 0.245 4.886 4.640 0.001 0.000 0.245 242 D C -0.084 176.153 176.300 -0.104 0.000 1.196 242 D CA 0.155 54.146 54.000 -0.014 0.000 0.962 242 D CB 0.452 41.249 40.800 -0.005 0.000 1.127 242 D HN 0.733 nan 8.370 nan 0.000 0.471 243 H N 0.509 119.372 119.070 -0.345 0.000 2.467 243 H HA 0.181 4.737 4.556 0.001 0.000 0.331 243 H C -1.886 173.121 175.328 -0.535 0.000 1.120 243 H CA -1.905 53.776 56.048 -0.611 0.000 1.270 243 H CB 1.608 30.639 29.762 -1.218 0.000 1.466 243 H HN -0.004 nan 8.280 nan 0.000 0.504 244 P HA -0.157 nan 4.420 nan 0.000 0.218 244 P C 0.671 177.892 177.300 -0.132 0.000 1.154 244 P CA 1.873 64.746 63.100 -0.377 0.000 0.872 244 P CB 0.210 31.617 31.700 -0.487 0.000 0.790 245 R N -2.671 117.855 120.500 0.043 0.000 2.427 245 R HA 0.190 4.530 4.340 0.001 0.000 0.262 245 R C -0.543 175.891 176.300 0.224 0.000 0.943 245 R CA -0.095 56.067 56.100 0.105 0.000 1.081 245 R CB 0.037 30.455 30.300 0.196 0.000 1.166 245 R HN 0.361 nan 8.270 nan 0.000 0.534 246 W N -2.961 118.412 121.300 0.122 0.000 3.524 246 W HA 0.263 4.924 4.660 0.001 0.000 0.287 246 W C -1.230 175.308 176.519 0.033 0.000 1.247 246 W CA -1.107 56.251 57.345 0.021 0.000 1.197 246 W CB -0.084 29.337 29.460 -0.065 0.000 1.323 246 W HN -0.281 nan 8.180 nan 0.000 0.567 247 S N 1.044 116.917 115.700 0.288 0.000 2.579 247 S HA 0.220 4.690 4.470 0.001 0.000 0.275 247 S C 0.414 175.165 174.600 0.251 0.000 1.345 247 S CA 0.175 58.490 58.200 0.191 0.000 1.031 247 S CB 0.872 64.152 63.200 0.134 0.000 0.892 247 S HN 0.557 nan 8.310 nan 0.000 0.529 248 Q N 2.106 121.998 119.800 0.153 0.000 2.159 248 Q HA 0.283 4.623 4.340 0.001 0.000 0.217 248 Q C 1.448 177.486 176.000 0.064 0.000 0.818 248 Q CA 0.232 56.124 55.803 0.148 0.000 1.008 248 Q CB 0.476 29.305 28.738 0.150 0.000 1.148 248 Q HN 0.781 nan 8.270 nan 0.000 0.491 249 A N 0.539 123.382 122.820 0.038 0.000 2.067 249 A HA -0.006 4.314 4.320 0.001 0.000 0.219 249 A C 1.231 178.814 177.584 -0.001 0.000 1.158 249 A CA 1.347 53.373 52.037 -0.018 0.000 0.661 249 A CB 0.232 19.234 19.000 0.003 0.000 0.801 249 A HN 0.190 nan 8.150 nan 0.000 0.452 250 T N -0.748 113.830 114.554 0.039 0.000 2.896 250 T HA 0.521 4.872 4.350 0.001 0.000 0.297 250 T C -1.473 173.265 174.700 0.064 0.000 1.108 250 T CA -0.429 61.697 62.100 0.043 0.000 1.004 250 T CB 1.396 70.289 68.868 0.042 0.000 1.159 250 T HN 0.496 nan 8.240 nan 0.000 0.499 251 E N 1.847 122.090 120.200 0.073 0.000 2.393 251 E HA 0.502 4.852 4.350 0.001 0.000 0.273 251 E C -1.055 175.620 176.600 0.125 0.000 0.918 251 E CA -1.210 55.248 56.400 0.098 0.000 0.773 251 E CB 1.935 31.704 29.700 0.115 0.000 1.275 251 E HN 0.500 nan 8.360 nan 0.000 0.451 252 R N 2.091 122.680 120.500 0.149 0.000 2.198 252 R HA 0.254 4.595 4.340 0.001 0.000 0.339 252 R C -1.255 175.165 176.300 0.200 0.000 1.020 252 R CA -0.544 55.643 56.100 0.145 0.000 0.864 252 R CB 0.421 30.782 30.300 0.102 0.000 1.105 252 R HN 0.517 nan 8.270 nan 0.000 0.463 253 F N 6.370 126.357 119.950 0.061 0.000 2.427 253 F HA 0.291 4.818 4.527 0.000 0.000 0.352 253 F C -0.208 175.602 175.800 0.016 0.000 1.100 253 F CA -0.846 57.192 58.000 0.063 0.000 1.191 253 F CB 0.645 39.669 39.000 0.039 0.000 1.128 253 F HN 0.370 nan 8.300 nan 0.000 0.533 254 I N 7.335 127.367 120.570 -0.897 0.000 2.278 254 I HA 0.219 4.390 4.170 0.001 0.000 0.296 254 I C 0.789 176.321 176.117 -0.976 0.000 1.121 254 I CA 0.090 60.934 61.300 -0.761 0.000 1.267 254 I CB -0.503 37.135 38.000 -0.603 0.000 1.447 254 I HN 0.779 nan 8.210 nan 0.000 0.509 255 G N 4.803 113.287 108.800 -0.527 0.000 3.410 255 G HA2 0.375 4.335 3.960 0.001 0.000 0.189 255 G HA3 0.375 4.335 3.960 0.001 0.000 0.189 255 G C -0.447 174.379 174.900 -0.124 0.000 1.404 255 G CA -0.156 44.834 45.100 -0.183 0.000 0.898 255 G HN 0.504 nan 8.290 nan 0.000 0.650 256 S N -0.484 115.195 115.700 -0.033 0.000 2.532 256 S HA 0.715 5.186 4.470 0.001 0.000 0.318 256 S C 0.018 174.589 174.600 -0.048 0.000 1.083 256 S CA 0.157 58.327 58.200 -0.051 0.000 1.131 256 S CB 0.686 63.874 63.200 -0.020 0.000 0.973 256 S HN 2.088 nan 8.310 nan 0.000 0.468 264 R N 1.048 121.580 120.500 0.053 0.000 2.580 264 R HA 0.563 4.904 4.340 0.001 0.000 0.267 264 R C -0.499 175.835 176.300 0.057 0.000 1.125 264 R CA -0.430 55.708 56.100 0.063 0.000 1.188 264 R CB 0.614 30.943 30.300 0.048 0.000 1.155 264 R HN 0.844 nan 8.270 nan 0.000 0.586 265 Q N -0.278 119.557 119.800 0.058 0.000 2.353 265 Q HA 0.445 4.785 4.340 0.001 0.000 0.275 265 Q C -2.864 173.152 176.000 0.027 0.000 1.029 265 Q CA -2.120 53.702 55.803 0.031 0.000 0.848 265 Q CB 2.656 31.404 28.738 0.016 0.000 1.390 265 Q HN 0.250 nan 8.270 nan 0.000 0.401 266 P HA -0.029 nan 4.420 nan 0.000 0.266 266 P C -0.506 176.788 177.300 -0.010 0.000 1.195 266 P CA 0.217 63.315 63.100 -0.003 0.000 0.768 266 P CB 0.731 32.424 31.700 -0.011 0.000 0.838 267 T N 3.475 118.016 114.554 -0.022 0.000 2.869 267 T HA 0.321 4.671 4.350 0.001 0.000 0.295 267 T C 0.564 175.221 174.700 -0.073 0.000 0.987 267 T CA -0.252 61.831 62.100 -0.027 0.000 1.109 267 T CB 0.111 68.968 68.868 -0.018 0.000 0.932 267 T HN 0.199 nan 8.240 nan 0.000 0.518 268 L N 2.542 123.733 121.223 -0.055 0.000 2.399 268 L HA 0.491 4.831 4.340 0.001 0.000 0.265 268 L C 0.090 176.911 176.870 -0.081 0.000 1.089 268 L CA -1.249 53.555 54.840 -0.061 0.000 0.802 268 L CB 0.510 42.542 42.059 -0.045 0.000 1.180 268 L HN 0.374 nan 8.230 nan 0.000 0.454 269 L N 2.338 123.522 121.223 -0.065 0.000 2.410 269 L HA 0.213 4.553 4.340 0.001 0.000 0.273 269 L C -0.268 176.631 176.870 0.047 0.000 1.152 269 L CA 0.379 55.156 54.840 -0.106 0.000 0.855 269 L CB -0.469 41.576 42.059 -0.024 0.000 1.129 269 L HN 0.448 nan 8.230 nan 0.000 0.463 270 F N 3.825 123.772 119.950 -0.004 0.000 3.093 270 F HA -0.266 4.261 4.527 0.000 0.000 0.287 270 F C 1.288 177.172 175.800 0.139 0.000 0.882 270 F CA 0.877 58.921 58.000 0.073 0.000 1.063 270 F CB -2.311 36.739 39.000 0.084 0.000 1.097 270 F HN 0.854 nan 8.300 nan 0.000 0.604 271 N N -0.018 118.777 118.700 0.160 0.000 2.708 271 N HA -0.179 4.562 4.740 0.001 0.000 0.249 271 N C 1.103 176.614 175.510 0.002 0.000 1.097 271 N CA 2.123 55.250 53.050 0.130 0.000 0.710 271 N CB -1.107 37.521 38.487 0.235 0.000 1.032 271 N HN 1.551 nan 8.380 nan 0.000 0.551 272 G N -2.154 106.618 108.800 -0.046 0.000 2.159 272 G HA2 -0.353 3.607 3.960 0.001 0.000 0.256 272 G HA3 -0.353 3.607 3.960 0.001 0.000 0.256 272 G C 0.276 174.962 174.900 -0.357 0.000 0.977 272 G CA 0.482 45.445 45.100 -0.228 0.000 0.652 272 G HN 0.524 nan 8.290 nan 0.000 0.531 273 Y N 0.077 120.445 120.300 0.112 0.000 2.720 273 Y HA 0.568 5.119 4.550 0.000 0.000 0.277 273 Y C 2.317 178.192 175.900 -0.042 0.000 1.144 273 Y CA 0.435 58.559 58.100 0.040 0.000 1.221 273 Y CB 0.031 38.493 38.460 0.003 0.000 1.163 273 Y HN 0.317 nan 8.280 nan 0.000 0.537 274 A N 0.215 123.124 122.820 0.148 0.000 1.903 274 A HA -0.266 4.055 4.320 0.001 0.000 0.219 274 A C 1.879 179.441 177.584 -0.037 0.000 1.191 274 A CA 2.492 54.600 52.037 0.119 0.000 0.638 274 A CB -0.412 18.749 19.000 0.268 0.000 0.823 274 A HN 0.350 nan 8.150 nan 0.000 0.451 275 D N -0.987 119.417 120.400 0.007 0.000 2.219 275 D HA -0.084 4.557 4.640 0.001 0.000 0.205 275 D C 2.113 178.394 176.300 -0.032 0.000 0.970 275 D CA 1.142 55.136 54.000 -0.010 0.000 0.851 275 D CB -0.190 40.617 40.800 0.012 0.000 0.943 275 D HN 0.673 nan 8.370 nan 0.000 0.488 276 Q N -0.733 119.054 119.800 -0.022 0.000 2.376 276 Q HA 0.081 4.422 4.340 0.001 0.000 0.206 276 Q C 1.557 177.504 176.000 -0.088 0.000 0.921 276 Q CA 0.336 56.146 55.803 0.012 0.000 0.911 276 Q CB 1.046 29.872 28.738 0.147 0.000 1.032 276 Q HN 0.103 nan 8.270 nan 0.000 0.510 277 V N -0.604 119.073 119.914 -0.395 0.000 3.612 277 V HA 0.144 4.264 4.120 0.001 0.000 0.268 277 V C 1.751 177.444 176.094 -0.668 0.000 1.365 277 V CA 0.839 62.686 62.300 -0.756 0.000 1.044 277 V CB 0.526 31.471 31.823 -1.464 0.000 0.820 277 V HN 0.232 nan 8.190 nan 0.000 0.444 278 A N 0.265 122.753 122.820 -0.554 0.000 1.986 278 A HA -0.278 4.043 4.320 0.001 0.000 0.220 278 A C 2.477 179.966 177.584 -0.157 0.000 1.171 278 A CA 2.372 54.211 52.037 -0.330 0.000 0.640 278 A CB -0.657 18.289 19.000 -0.089 0.000 0.811 278 A HN 0.517 nan 8.150 nan 0.000 0.451 279 S N -0.328 115.263 115.700 -0.181 0.000 2.370 279 S HA -0.152 4.318 4.470 0.001 0.000 0.226 279 S C 1.875 176.353 174.600 -0.204 0.000 1.033 279 S CA 1.598 59.711 58.200 -0.145 0.000 1.011 279 S CB -0.538 62.584 63.200 -0.129 0.000 0.852 279 S HN 0.530 nan 8.310 nan 0.000 0.457 280 L N -0.733 120.272 121.223 -0.362 0.000 2.191 280 L HA -0.063 4.278 4.340 0.001 0.000 0.212 280 L C 1.492 177.968 176.870 -0.657 0.000 1.103 280 L CA 1.179 55.675 54.840 -0.573 0.000 0.769 280 L CB -0.404 41.108 42.059 -0.913 0.000 0.908 280 L HN 0.449 nan 8.230 nan 0.000 0.438 281 Y N -1.865 118.381 120.300 -0.090 0.000 2.481 281 Y HA 0.238 4.789 4.550 0.000 0.000 0.247 281 Y C 1.089 176.984 175.900 -0.008 0.000 1.151 281 Y CA -0.850 57.228 58.100 -0.035 0.000 1.238 281 Y CB 0.069 38.553 38.460 0.040 0.000 1.179 281 Y HN -0.068 nan 8.280 nan 0.000 0.524 282 R N 1.078 121.624 120.500 0.076 0.000 2.458 282 R HA 0.271 4.612 4.340 0.001 0.000 0.303 282 R C 1.172 177.495 176.300 0.039 0.000 1.013 282 R CA 1.271 57.409 56.100 0.062 0.000 1.026 282 R CB -0.239 30.075 30.300 0.023 0.000 0.948 282 R HN 0.581 nan 8.270 nan 0.000 0.417 283 G N 3.476 112.304 108.800 0.047 0.000 2.148 283 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 283 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 283 G C -0.117 174.802 174.900 0.032 0.000 0.981 283 G CA 0.161 45.280 45.100 0.031 0.000 0.670 283 G HN 0.475 nan 8.290 nan 0.000 0.528 284 L N 0.217 121.467 121.223 0.046 0.000 2.334 284 L HA 0.627 4.968 4.340 0.001 0.000 0.273 284 L C 0.193 177.087 176.870 0.041 0.000 1.013 284 L CA -1.101 53.763 54.840 0.041 0.000 0.816 284 L CB 1.603 43.684 42.059 0.037 0.000 1.278 284 L HN 0.174 nan 8.230 nan 0.000 0.431 285 D N 0.000 120.425 120.400 0.042 0.000 6.856 285 D HA 0.000 4.640 4.640 0.001 0.000 0.175 285 D CA 0.000 54.028 54.000 0.046 0.000 0.868 285 D CB 0.000 40.831 40.800 0.052 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683