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_C 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 ASLYRGLDL 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 0.000 176.655 176.600 0.091 0.000 0.988 18 K CA 0.000 56.332 56.287 0.075 0.000 0.838 18 K CB 0.000 32.552 32.500 0.087 0.000 1.064 19 A N 3.894 126.770 122.820 0.094 0.000 2.366 19 A HA 0.624 4.944 4.320 -0.001 0.000 0.272 19 A C -0.664 177.004 177.584 0.140 0.000 1.135 19 A CA -0.188 51.924 52.037 0.125 0.000 0.804 19 A CB -0.330 18.733 19.000 0.105 0.000 1.064 19 A HN 0.556 nan 8.150 nan 0.000 0.499 20 L N 0.304 121.653 121.223 0.210 0.000 2.257 20 L HA 0.694 5.034 4.340 -0.001 0.000 0.257 20 L C -0.128 176.916 176.870 0.290 0.000 1.033 20 L CA -0.916 54.052 54.840 0.214 0.000 0.835 20 L CB 0.548 42.721 42.059 0.190 0.000 1.398 20 L HN 0.648 nan 8.230 nan 0.000 0.429 21 E N 0.789 121.109 120.200 0.200 0.000 2.283 21 E HA 0.629 4.979 4.350 -0.001 0.000 0.278 21 E C -1.458 175.300 176.600 0.263 0.000 1.027 21 E CA -0.150 56.314 56.400 0.107 0.000 0.843 21 E CB 1.106 30.837 29.700 0.052 0.000 1.062 21 E HN 0.538 nan 8.360 nan 0.000 0.401 22 F N -1.086 118.895 119.950 0.052 0.000 2.708 22 F HA 0.355 4.882 4.527 -0.001 0.000 0.309 22 F C -0.502 175.333 175.800 0.058 0.000 1.120 22 F CA -1.189 56.848 58.000 0.061 0.000 0.978 22 F CB 0.444 39.481 39.000 0.062 0.000 1.283 22 F HN 0.346 nan 8.300 nan 0.000 0.439 23 S N 0.866 116.712 115.700 0.244 0.000 2.694 23 S HA 0.667 5.137 4.470 -0.001 0.000 0.278 23 S C -0.649 174.112 174.600 0.267 0.000 1.152 23 S CA -0.895 57.399 58.200 0.157 0.000 1.010 23 S CB 1.482 64.762 63.200 0.133 0.000 1.104 23 S HN 0.747 nan 8.310 nan 0.000 0.547 24 K N 1.149 121.658 120.400 0.182 0.000 3.029 24 K HA 0.326 4.645 4.320 -0.001 0.000 0.169 24 K C -2.921 173.766 176.600 0.146 0.000 1.090 24 K CA -1.424 54.980 56.287 0.195 0.000 0.883 24 K CB 0.876 33.473 32.500 0.162 0.000 1.080 24 K HN 0.423 nan 8.250 nan 0.000 0.613 25 P HA -0.151 nan 4.420 nan 0.000 0.261 25 P C 0.620 177.918 177.300 -0.002 0.000 1.165 25 P CA 0.308 63.462 63.100 0.089 0.000 0.759 25 P CB 0.840 32.649 31.700 0.181 0.000 0.772 26 A N 4.357 127.143 122.820 -0.057 0.000 2.024 26 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 26 A C 2.123 179.611 177.584 -0.161 0.000 1.164 26 A CA 1.902 53.896 52.037 -0.072 0.000 0.643 26 A CB -1.238 17.724 19.000 -0.063 0.000 0.806 26 A HN 0.573 nan 8.150 nan 0.000 0.451 27 A N -1.237 121.359 122.820 -0.372 0.000 1.972 27 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 27 A C 1.698 178.937 177.584 -0.575 0.000 1.169 27 A CA 1.123 52.779 52.037 -0.635 0.000 0.635 27 A CB -0.771 17.574 19.000 -1.091 0.000 0.810 27 A HN 0.800 nan 8.150 nan 0.000 0.446 28 W N -1.049 120.303 121.300 0.087 0.000 3.330 28 W HA 0.446 5.105 4.660 -0.000 0.000 0.348 28 W C 0.677 177.230 176.519 0.057 0.000 1.205 28 W CA -0.686 56.711 57.345 0.087 0.000 1.841 28 W CB 0.313 29.787 29.460 0.023 0.000 1.084 28 W HN 0.157 nan 8.180 nan 0.000 0.665 29 Q N 2.234 122.128 119.800 0.156 0.000 2.235 29 Q HA 0.365 4.705 4.340 -0.001 0.000 0.256 29 Q C -0.246 175.810 176.000 0.092 0.000 0.951 29 Q CA -0.237 55.633 55.803 0.112 0.000 0.890 29 Q CB 1.140 29.920 28.738 0.070 0.000 1.279 29 Q HN 0.232 nan 8.270 nan 0.000 0.444 30 N N -0.252 118.497 118.700 0.082 0.000 3.261 30 N HA 0.305 5.044 4.740 -0.001 0.000 0.248 30 N C -1.150 174.388 175.510 0.046 0.000 1.498 30 N CA -0.727 52.362 53.050 0.065 0.000 0.884 30 N CB 0.353 38.895 38.487 0.092 0.000 1.428 30 N HN 0.340 nan 8.380 nan 0.000 0.517 31 N N -0.404 118.315 118.700 0.031 0.000 2.320 31 N HA 0.226 4.965 4.740 -0.001 0.000 0.237 31 N C -0.606 174.909 175.510 0.008 0.000 1.129 31 N CA -0.068 52.993 53.050 0.019 0.000 0.854 31 N CB 0.095 38.588 38.487 0.009 0.000 1.083 31 N HN 0.450 nan 8.380 nan 0.000 0.504 32 L N 2.719 123.950 121.223 0.013 0.000 2.410 32 L HA 0.201 4.540 4.340 -0.001 0.000 0.273 32 L C -1.629 175.239 176.870 -0.004 0.000 1.152 32 L CA -1.367 53.465 54.840 -0.013 0.000 0.855 32 L CB 0.066 42.129 42.059 0.006 0.000 1.129 32 L HN -0.135 nan 8.230 nan 0.000 0.463 33 P HA 0.062 nan 4.420 nan 0.000 0.265 33 P C -0.647 176.728 177.300 0.123 0.000 1.193 33 P CA 0.049 63.163 63.100 0.023 0.000 0.765 33 P CB 0.667 32.354 31.700 -0.022 0.000 0.823 34 L N 2.121 123.441 121.223 0.161 0.000 2.421 34 L HA 0.331 4.670 4.340 -0.001 0.000 0.263 34 L C 1.158 178.181 176.870 0.256 0.000 1.122 34 L CA -0.500 54.456 54.840 0.193 0.000 0.804 34 L CB 0.489 42.633 42.059 0.141 0.000 1.150 34 L HN 0.296 nan 8.230 nan 0.000 0.457 35 T N 1.954 116.624 114.554 0.194 0.000 2.856 35 T HA 0.271 4.621 4.350 -0.001 0.000 0.292 35 T C -2.311 172.449 174.700 0.100 0.000 0.980 35 T CA -0.990 61.142 62.100 0.054 0.000 1.091 35 T CB 1.264 70.099 68.868 -0.056 0.000 0.936 35 T HN 0.311 nan 8.240 nan 0.000 0.503 36 P HA 0.100 nan 4.420 nan 0.000 0.266 36 P C 0.367 177.624 177.300 -0.072 0.000 1.193 36 P CA -0.074 63.001 63.100 -0.041 0.000 0.770 36 P CB 0.412 32.062 31.700 -0.083 0.000 0.836 37 A N 3.367 126.001 122.820 -0.310 0.000 1.940 37 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 37 A C 1.577 179.070 177.584 -0.151 0.000 1.176 37 A CA 2.299 54.096 52.037 -0.400 0.000 0.631 37 A CB -1.417 17.114 19.000 -0.782 0.000 0.814 37 A HN 0.705 nan 8.150 nan 0.000 0.446 38 D N -0.758 119.559 120.400 -0.139 0.000 2.269 38 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 38 D C 1.703 177.971 176.300 -0.054 0.000 0.963 38 D CA 1.002 54.951 54.000 -0.085 0.000 0.864 38 D CB 0.023 40.771 40.800 -0.086 0.000 0.936 38 D HN 0.319 nan 8.370 nan 0.000 0.505 39 K N 0.592 120.953 120.400 -0.065 0.000 2.099 39 K HA 0.062 4.381 4.320 -0.001 0.000 0.203 39 K C 2.280 178.879 176.600 -0.001 0.000 1.047 39 K CA 0.418 56.664 56.287 -0.069 0.000 0.963 39 K CB -0.441 31.964 32.500 -0.159 0.000 0.759 39 K HN 0.142 nan 8.250 nan 0.000 0.451 40 V N 1.832 121.754 119.914 0.013 0.000 2.453 40 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 40 V C 1.564 177.711 176.094 0.088 0.000 1.068 40 V CA 1.823 64.160 62.300 0.062 0.000 1.070 40 V CB -0.333 31.530 31.823 0.066 0.000 0.664 40 V HN 0.217 nan 8.190 nan 0.000 0.461 41 S N -0.822 114.912 115.700 0.057 0.000 2.602 41 S HA 0.370 4.839 4.470 -0.001 0.000 0.240 41 S C 1.263 175.887 174.600 0.040 0.000 0.992 41 S CA 0.511 58.747 58.200 0.059 0.000 0.971 41 S CB 0.969 64.193 63.200 0.040 0.000 0.855 41 S HN 0.650 nan 8.310 nan 0.000 0.481 42 G N -0.070 108.757 108.800 0.045 0.000 3.581 42 G HA2 0.223 4.183 3.960 -0.001 0.000 0.248 42 G HA3 0.223 4.183 3.960 -0.001 0.000 0.248 42 G C -0.387 174.559 174.900 0.077 0.000 1.037 42 G CA -0.097 45.025 45.100 0.037 0.000 0.902 42 G HN 0.441 nan 8.290 nan 0.000 0.512 43 Y N 1.909 122.160 120.300 -0.082 0.000 2.594 43 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 43 Y C -0.914 174.935 175.900 -0.084 0.000 1.019 43 Y CA -1.006 56.998 58.100 -0.160 0.000 1.306 43 Y CB 0.544 38.819 38.460 -0.309 0.000 1.094 43 Y HN 0.117 nan 8.280 nan 0.000 0.534 44 N N 2.403 121.036 118.700 -0.111 0.000 2.321 44 N HA 0.417 5.157 4.740 -0.001 0.000 0.290 44 N C -1.851 173.737 175.510 0.130 0.000 1.212 44 N CA -1.146 51.947 53.050 0.071 0.000 0.767 44 N CB 1.118 39.701 38.487 0.161 0.000 1.494 44 N HN 0.311 nan 8.380 nan 0.000 0.479 45 N N 0.838 119.686 118.700 0.247 0.000 2.564 45 N HA 0.370 5.110 4.740 -0.001 0.000 0.248 45 N C -1.775 173.925 175.510 0.316 0.000 0.986 45 N CA -0.228 53.011 53.050 0.316 0.000 0.921 45 N CB 0.557 39.193 38.487 0.250 0.000 1.136 45 N HN 0.516 nan 8.380 nan 0.000 0.509 46 F N 2.754 122.898 119.950 0.324 0.000 3.050 46 F HA 0.155 4.681 4.527 -0.001 0.000 0.382 46 F C -0.200 175.861 175.800 0.435 0.000 1.246 46 F CA -0.668 57.513 58.000 0.301 0.000 1.217 46 F CB 0.541 39.740 39.000 0.332 0.000 1.795 46 F HN 0.377 nan 8.300 nan 0.000 0.622 47 Y N 1.323 121.897 120.300 0.456 0.000 2.333 47 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 47 Y C 1.895 177.878 175.900 0.138 0.000 1.144 47 Y CA 1.174 59.460 58.100 0.310 0.000 1.228 47 Y CB -0.475 38.206 38.460 0.369 0.000 0.985 47 Y HN 0.513 nan 8.280 nan 0.000 0.542 48 E N -0.966 119.344 120.200 0.183 0.000 2.267 48 E HA -0.166 4.183 4.350 -0.001 0.000 0.197 48 E C 0.867 177.031 176.600 -0.727 0.000 0.998 48 E CA 1.162 57.264 56.400 -0.497 0.000 0.830 48 E CB -0.471 28.792 29.700 -0.728 0.000 0.751 48 E HN 0.460 nan 8.360 nan 0.000 0.491 49 F N -0.726 119.124 119.950 -0.166 0.000 2.668 49 F HA 0.407 4.933 4.527 -0.000 0.000 0.301 49 F C 0.698 176.444 175.800 -0.089 0.000 1.106 49 F CA 0.048 57.940 58.000 -0.179 0.000 1.289 49 F CB 1.100 39.946 39.000 -0.257 0.000 1.006 49 F HN -0.031 nan 8.300 nan 0.000 0.535 50 G N 0.153 108.979 108.800 0.043 0.000 2.770 50 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 50 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 50 G C 0.219 175.054 174.900 -0.108 0.000 1.180 50 G CA -0.928 44.146 45.100 -0.044 0.000 0.767 50 G HN 0.146 nan 8.290 nan 0.000 0.646 51 L N 0.449 121.473 121.223 -0.331 0.000 2.046 51 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 51 L C 1.525 178.275 176.870 -0.201 0.000 1.077 51 L CA 1.197 55.727 54.840 -0.516 0.000 0.747 51 L CB -0.383 41.334 42.059 -0.570 0.000 0.896 51 L HN 0.579 nan 8.230 nan 0.000 0.432 52 D N 0.007 120.338 120.400 -0.116 0.000 2.400 52 D HA -0.014 4.625 4.640 -0.001 0.000 0.238 52 D C 1.174 177.434 176.300 -0.066 0.000 1.157 52 D CA 0.009 53.965 54.000 -0.072 0.000 0.889 52 D CB 0.556 41.327 40.800 -0.048 0.000 1.199 52 D HN -0.111 nan 8.370 nan 0.000 0.436 53 K N 1.020 121.331 120.400 -0.150 0.000 2.147 53 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 53 K C 1.406 177.917 176.600 -0.148 0.000 1.049 53 K CA 0.820 56.936 56.287 -0.286 0.000 0.936 53 K CB -0.154 31.950 32.500 -0.660 0.000 0.722 53 K HN 0.428 nan 8.250 nan 0.000 0.446 54 A N 0.954 123.727 122.820 -0.078 0.000 2.195 54 A HA -0.026 4.293 4.320 -0.001 0.000 0.210 54 A C 1.442 179.015 177.584 -0.018 0.000 1.165 54 A CA 0.445 52.461 52.037 -0.034 0.000 0.806 54 A CB 0.055 19.042 19.000 -0.022 0.000 0.847 54 A HN 0.072 nan 8.150 nan 0.000 0.482 55 D N 0.834 121.229 120.400 -0.008 0.000 2.123 55 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 55 D C -0.552 175.756 176.300 0.013 0.000 0.992 55 D CA 1.569 55.575 54.000 0.010 0.000 0.833 55 D CB -1.386 39.428 40.800 0.024 0.000 0.954 55 D HN 0.293 nan 8.370 nan 0.000 0.455 56 P HA -0.077 nan 4.420 nan 0.000 0.215 56 P C 1.193 178.414 177.300 -0.132 0.000 1.153 56 P CA 1.911 65.007 63.100 -0.006 0.000 0.853 56 P CB -0.061 31.746 31.700 0.178 0.000 0.788 57 A N -0.293 122.493 122.820 -0.057 0.000 2.015 57 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 57 A C 2.158 179.686 177.584 -0.094 0.000 1.163 57 A CA 1.826 53.821 52.037 -0.070 0.000 0.646 57 A CB -1.387 17.596 19.000 -0.029 0.000 0.806 57 A HN 0.212 nan 8.150 nan 0.000 0.448 58 A N -1.123 121.648 122.820 -0.082 0.000 2.238 58 A HA 0.136 4.455 4.320 -0.001 0.000 0.210 58 A C 1.459 178.987 177.584 -0.092 0.000 1.179 58 A CA 0.894 52.888 52.037 -0.071 0.000 0.827 58 A CB -0.053 18.923 19.000 -0.041 0.000 0.856 58 A HN 0.492 nan 8.150 nan 0.000 0.488 59 N N -0.914 117.693 118.700 -0.156 0.000 2.325 59 N HA 0.117 4.857 4.740 -0.001 0.000 0.220 59 N C 1.584 176.851 175.510 -0.405 0.000 1.176 59 N CA 0.871 53.826 53.050 -0.158 0.000 0.861 59 N CB -0.302 38.184 38.487 -0.001 0.000 1.230 59 N HN 0.272 nan 8.380 nan 0.000 0.479 60 A N 1.017 123.326 122.820 -0.852 0.000 2.139 60 A HA -0.008 4.312 4.320 -0.001 0.000 0.221 60 A C 2.151 179.413 177.584 -0.537 0.000 1.159 60 A CA 1.806 53.030 52.037 -1.356 0.000 0.662 60 A CB -1.124 17.213 19.000 -1.104 0.000 0.796 60 A HN 0.308 nan 8.150 nan 0.000 0.463 61 G N 0.012 108.633 108.800 -0.297 0.000 2.479 61 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.220 61 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.220 61 G C 1.618 176.470 174.900 -0.081 0.000 1.115 61 G CA 1.348 46.362 45.100 -0.144 0.000 0.757 61 G HN 0.913 nan 8.290 nan 0.000 0.560 62 S N -0.668 114.991 115.700 -0.069 0.000 2.603 62 S HA 0.279 4.749 4.470 -0.001 0.000 0.220 62 S C 0.735 175.372 174.600 0.061 0.000 0.967 62 S CA -0.339 57.865 58.200 0.008 0.000 0.920 62 S CB 0.100 63.321 63.200 0.035 0.000 0.773 62 S HN 0.116 nan 8.310 nan 0.000 0.529 63 L N 2.537 123.802 121.223 0.069 0.000 2.265 63 L HA 0.495 4.835 4.340 -0.001 0.000 0.289 63 L C -0.624 176.324 176.870 0.131 0.000 1.033 63 L CA -0.121 54.811 54.840 0.155 0.000 0.814 63 L CB 1.144 43.369 42.059 0.276 0.000 1.203 63 L HN 0.141 nan 8.230 nan 0.000 0.423 64 K N 3.133 123.620 120.400 0.144 0.000 2.312 64 K HA 0.149 4.468 4.320 -0.001 0.000 0.287 64 K C 0.911 177.662 176.600 0.252 0.000 1.062 64 K CA 0.022 56.391 56.287 0.137 0.000 0.934 64 K CB 1.011 33.570 32.500 0.098 0.000 1.027 64 K HN 0.685 nan 8.250 nan 0.000 0.478 65 T N -1.441 113.225 114.554 0.186 0.000 3.054 65 T HA 0.044 4.393 4.350 -0.001 0.000 0.255 65 T C -0.088 174.731 174.700 0.198 0.000 1.035 65 T CA -0.212 62.028 62.100 0.235 0.000 0.941 65 T CB 0.129 69.009 68.868 0.020 0.000 1.026 65 T HN 0.405 nan 8.240 nan 0.000 0.533 66 D N 2.284 122.699 120.400 0.025 0.000 2.736 66 D HA 0.403 5.042 4.640 -0.001 0.000 0.243 66 D C -2.584 173.701 176.300 -0.024 0.000 1.304 66 D CA -1.530 52.343 54.000 -0.211 0.000 0.934 66 D CB 2.199 42.632 40.800 -0.611 0.000 1.382 66 D HN 0.069 nan 8.370 nan 0.000 0.571 67 P HA 0.254 nan 4.420 nan 0.000 0.272 67 P C -0.793 176.688 177.300 0.302 0.000 1.240 67 P CA -0.628 62.551 63.100 0.131 0.000 0.791 67 P CB 0.934 32.686 31.700 0.087 0.000 0.978 68 W N -0.035 121.341 121.300 0.126 0.000 3.256 68 W HA 0.307 4.967 4.660 0.000 0.000 0.324 68 W C -1.736 174.860 176.519 0.128 0.000 1.196 68 W CA -0.375 57.058 57.345 0.147 0.000 1.206 68 W CB 2.743 32.339 29.460 0.226 0.000 1.385 68 W HN 0.196 nan 8.180 nan 0.000 0.522 69 T N 5.767 120.197 114.554 -0.207 0.000 2.890 69 T HA 0.371 4.721 4.350 -0.001 0.000 0.295 69 T C -0.938 173.739 174.700 -0.039 0.000 0.993 69 T CA -0.438 61.633 62.100 -0.049 0.000 0.979 69 T CB 0.848 69.666 68.868 -0.083 0.000 0.967 69 T HN 0.331 nan 8.240 nan 0.000 0.441 70 L N 4.330 125.657 121.223 0.174 0.000 2.294 70 L HA 0.597 4.937 4.340 -0.001 0.000 0.283 70 L C -0.351 176.601 176.870 0.137 0.000 1.015 70 L CA -0.725 54.244 54.840 0.215 0.000 0.831 70 L CB 0.980 43.246 42.059 0.345 0.000 1.217 70 L HN 0.485 nan 8.230 nan 0.000 0.420 71 K N 6.115 126.569 120.400 0.089 0.000 2.240 71 K HA 0.440 4.760 4.320 -0.001 0.000 0.271 71 K C -0.888 175.744 176.600 0.053 0.000 1.018 71 K CA -0.745 55.579 56.287 0.062 0.000 0.874 71 K CB 1.111 33.630 32.500 0.033 0.000 1.098 71 K HN 0.496 nan 8.250 nan 0.000 0.458 72 I N 4.139 124.740 120.570 0.052 0.000 2.315 72 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 72 I C 0.453 176.582 176.117 0.019 0.000 1.006 72 I CA -0.062 61.256 61.300 0.031 0.000 1.265 72 I CB 0.366 38.396 38.000 0.050 0.000 1.387 72 I HN 0.802 nan 8.210 nan 0.000 0.475 73 S N 3.727 119.428 115.700 0.001 0.000 2.973 73 S HA 0.958 5.428 4.470 -0.001 0.000 0.317 73 S C 0.134 174.732 174.600 -0.004 0.000 1.196 73 S CA -0.100 58.102 58.200 0.003 0.000 0.894 73 S CB 1.622 64.825 63.200 0.004 0.000 1.292 73 S HN 1.289 nan 8.310 nan 0.000 0.614 74 G N 0.976 109.777 108.800 0.000 0.000 2.498 74 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.245 74 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.245 74 G C -0.369 174.535 174.900 0.007 0.000 1.204 74 G CA 0.286 45.388 45.100 0.002 0.000 0.933 74 G HN 1.011 nan 8.290 nan 0.000 0.574 75 E N 0.318 120.524 120.200 0.011 0.000 2.778 75 E HA 0.455 4.804 4.350 -0.001 0.000 0.318 75 E C 0.115 176.723 176.600 0.013 0.000 1.309 75 E CA 0.276 56.684 56.400 0.014 0.000 1.419 75 E CB -0.227 29.485 29.700 0.020 0.000 1.150 75 E HN 0.622 nan 8.360 nan 0.000 0.492 76 V N 0.847 120.768 119.914 0.013 0.000 2.680 76 V HA 0.485 4.605 4.120 -0.001 0.000 0.309 76 V C 0.916 177.020 176.094 0.017 0.000 1.052 76 V CA -0.060 62.249 62.300 0.016 0.000 0.908 76 V CB 1.910 33.743 31.823 0.017 0.000 1.001 76 V HN 0.446 nan 8.190 nan 0.000 0.431 77 A N 3.815 126.646 122.820 0.019 0.000 1.874 77 A HA 0.125 4.444 4.320 -0.001 0.000 0.214 77 A C 1.012 178.607 177.584 0.019 0.000 1.189 77 A CA 0.931 52.979 52.037 0.018 0.000 0.615 77 A CB 0.029 19.040 19.000 0.018 0.000 0.830 77 A HN 0.697 nan 8.150 nan 0.000 0.443 78 K N 1.136 121.550 120.400 0.024 0.000 2.562 78 K HA 0.279 4.598 4.320 -0.001 0.000 0.206 78 K C -2.919 173.699 176.600 0.029 0.000 1.033 78 K CA -2.023 54.279 56.287 0.025 0.000 1.029 78 K CB 1.365 33.881 32.500 0.027 0.000 1.393 78 K HN 0.287 nan 8.250 nan 0.000 0.539 79 P HA 0.022 nan 4.420 nan 0.000 0.266 79 P C -0.463 176.855 177.300 0.031 0.000 1.195 79 P CA 0.043 63.159 63.100 0.027 0.000 0.768 79 P CB 0.754 32.466 31.700 0.019 0.000 0.838 80 L N -1.088 120.159 121.223 0.040 0.000 2.630 80 L HA 0.876 5.215 4.340 -0.001 0.000 0.258 80 L C -0.995 175.908 176.870 0.054 0.000 1.072 80 L CA -0.864 54.003 54.840 0.044 0.000 0.885 80 L CB 1.870 43.959 42.059 0.051 0.000 1.502 80 L HN 0.328 nan 8.230 nan 0.000 0.406 81 T N 0.637 115.225 114.554 0.057 0.000 2.916 81 T HA 0.729 5.079 4.350 -0.001 0.000 0.298 81 T C -1.403 173.346 174.700 0.083 0.000 1.031 81 T CA -0.302 61.840 62.100 0.069 0.000 0.993 81 T CB 1.379 70.277 68.868 0.051 0.000 1.045 81 T HN 0.489 nan 8.240 nan 0.000 0.454 82 L N 4.504 125.798 121.223 0.119 0.000 2.334 82 L HA 0.662 5.002 4.340 -0.001 0.000 0.272 82 L C 0.252 177.219 176.870 0.162 0.000 1.020 82 L CA -0.477 54.442 54.840 0.132 0.000 0.812 82 L CB 1.811 43.974 42.059 0.174 0.000 1.264 82 L HN 0.848 nan 8.230 nan 0.000 0.439 83 D N -2.001 118.490 120.400 0.151 0.000 2.569 83 D HA 0.206 4.846 4.640 -0.001 0.000 0.266 83 D C 0.989 177.436 176.300 0.244 0.000 1.164 83 D CA -0.347 53.772 54.000 0.199 0.000 1.071 83 D CB 0.283 41.174 40.800 0.152 0.000 1.183 83 D HN 0.548 nan 8.370 nan 0.000 0.613 84 H N -0.752 118.443 119.070 0.208 0.000 2.289 84 H HA -0.163 4.392 4.556 -0.001 0.000 0.296 84 H C 1.018 176.418 175.328 0.121 0.000 1.091 84 H CA 2.439 58.598 56.048 0.185 0.000 1.274 84 H CB -0.055 29.811 29.762 0.173 0.000 1.364 84 H HN 0.407 nan 8.280 nan 0.000 0.490 85 D N -0.132 120.343 120.400 0.125 0.000 2.178 85 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 85 D C 1.542 177.841 176.300 -0.002 0.000 0.980 85 D CA 1.288 55.317 54.000 0.047 0.000 0.842 85 D CB -0.168 40.684 40.800 0.087 0.000 0.948 85 D HN 0.522 nan 8.370 nan 0.000 0.472 86 D N 0.817 121.229 120.400 0.020 0.000 2.123 86 D HA -0.121 4.519 4.640 -0.001 0.000 0.196 86 D C 2.399 178.706 176.300 0.011 0.000 0.992 86 D CA 0.335 54.334 54.000 -0.003 0.000 0.833 86 D CB -0.445 40.374 40.800 0.030 0.000 0.954 86 D HN 0.267 nan 8.370 nan 0.000 0.455 87 L N 0.384 121.630 121.223 0.040 0.000 2.089 87 L HA -0.196 4.144 4.340 -0.001 0.000 0.213 87 L C 2.163 179.107 176.870 0.123 0.000 1.079 87 L CA 1.822 56.725 54.840 0.105 0.000 0.758 87 L CB -0.891 41.167 42.059 -0.002 0.000 0.891 87 L HN 0.192 nan 8.230 nan 0.000 0.433 88 T N -4.877 109.692 114.554 0.026 0.000 3.085 88 T HA 0.220 4.570 4.350 -0.001 0.000 0.264 88 T C 1.549 176.276 174.700 0.045 0.000 1.019 88 T CA -0.353 61.784 62.100 0.061 0.000 0.910 88 T CB 0.483 69.368 68.868 0.029 0.000 1.059 88 T HN 0.252 nan 8.240 nan 0.000 0.542 89 R N -0.217 120.282 120.500 -0.003 0.000 2.302 89 R HA 0.393 4.733 4.340 -0.001 0.000 0.187 89 R C 2.309 178.533 176.300 -0.125 0.000 0.904 89 R CA -0.619 55.459 56.100 -0.036 0.000 1.105 89 R CB -0.039 30.241 30.300 -0.035 0.000 1.239 89 R HN -0.036 nan 8.270 nan 0.000 0.620 90 R N 0.853 121.221 120.500 -0.220 0.000 2.159 90 R HA -0.118 4.221 4.340 -0.001 0.000 0.252 90 R C 0.088 175.920 176.300 -0.781 0.000 1.144 90 R CA 1.670 57.446 56.100 -0.541 0.000 0.961 90 R CB -0.283 29.603 30.300 -0.690 0.000 0.877 90 R HN 0.000 nan 8.270 nan 0.000 0.444 91 F N -0.328 119.425 119.950 -0.329 0.000 2.593 91 F HA 0.425 4.952 4.527 -0.001 0.000 0.320 91 F C -1.894 173.829 175.800 -0.129 0.000 1.060 91 F CA -2.945 54.884 58.000 -0.285 0.000 0.940 91 F CB 1.072 39.750 39.000 -0.536 0.000 1.268 91 F HN -0.108 nan 8.300 nan 0.000 0.475 92 P HA 0.178 nan 4.420 nan 0.000 0.271 92 P C -1.041 176.389 177.300 0.217 0.000 1.226 92 P CA -0.094 63.102 63.100 0.160 0.000 0.765 92 P CB 0.900 32.685 31.700 0.141 0.000 0.835 93 L N 3.748 125.103 121.223 0.220 0.000 2.326 93 L HA 0.329 4.668 4.340 -0.001 0.000 0.278 93 L C 1.053 178.070 176.870 0.244 0.000 1.092 93 L CA 0.321 55.307 54.840 0.244 0.000 0.810 93 L CB 0.210 42.418 42.059 0.248 0.000 1.153 93 L HN 0.411 nan 8.230 nan 0.000 0.439 94 E N 1.248 121.551 120.200 0.171 0.000 2.299 94 E HA 0.506 4.856 4.350 -0.001 0.000 0.265 94 E C -1.121 175.504 176.600 0.042 0.000 0.911 94 E CA -0.912 55.594 56.400 0.177 0.000 0.789 94 E CB 2.362 32.166 29.700 0.173 0.000 1.246 94 E HN 0.510 nan 8.360 nan 0.000 0.427 95 E N 1.674 121.927 120.200 0.088 0.000 2.242 95 E HA 0.369 4.718 4.350 -0.001 0.000 0.275 95 E C -0.918 175.657 176.600 -0.043 0.000 1.002 95 E CA -0.608 55.739 56.400 -0.088 0.000 0.841 95 E CB 0.909 30.603 29.700 -0.009 0.000 1.109 95 E HN 0.334 nan 8.360 nan 0.000 0.394 96 R N 3.876 124.261 120.500 -0.192 0.000 2.522 96 R HA 0.365 4.704 4.340 -0.001 0.000 0.283 96 R C -0.923 175.183 176.300 -0.324 0.000 1.074 96 R CA -0.584 55.341 56.100 -0.291 0.000 0.925 96 R CB 1.344 31.142 30.300 -0.838 0.000 1.205 96 R HN 0.539 nan 8.270 nan 0.000 0.436 97 I N 4.142 124.653 120.570 -0.098 0.000 2.287 97 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 97 I C -0.383 175.873 176.117 0.231 0.000 1.069 97 I CA -0.194 61.092 61.300 -0.024 0.000 1.237 97 I CB 0.220 38.234 38.000 0.023 0.000 1.418 97 I HN 0.413 nan 8.210 nan 0.000 0.481 98 Y N 4.711 125.098 120.300 0.145 0.000 2.528 98 Y HA 0.567 5.117 4.550 -0.001 0.000 0.335 98 Y C 0.452 176.504 175.900 0.253 0.000 1.093 98 Y CA -1.442 56.823 58.100 0.276 0.000 1.134 98 Y CB 1.851 40.492 38.460 0.301 0.000 1.253 98 Y HN 0.414 nan 8.280 nan 0.000 0.478 99 R N 1.715 122.508 120.500 0.489 0.000 2.459 99 R HA 0.380 4.720 4.340 -0.001 0.000 0.281 99 R C -0.705 175.788 176.300 0.322 0.000 1.050 99 R CA -0.495 55.803 56.100 0.330 0.000 1.055 99 R CB 0.711 31.156 30.300 0.242 0.000 1.045 99 R HN 0.379 nan 8.270 nan 0.000 0.495 100 M N 2.510 122.270 119.600 0.267 0.000 2.106 100 M HA 0.290 4.769 4.480 -0.001 0.000 0.288 100 M C -1.459 174.899 176.300 0.095 0.000 0.941 100 M CA -1.014 54.409 55.300 0.206 0.000 0.934 100 M CB 1.525 34.317 32.600 0.319 0.000 1.551 100 M HN 0.439 nan 8.290 nan 0.000 0.437 101 R N 3.782 124.282 120.500 0.000 0.000 2.246 101 R HA 0.442 4.781 4.340 -0.001 0.000 0.332 101 R C -1.022 175.184 176.300 -0.156 0.000 0.974 101 R CA -0.153 55.917 56.100 -0.050 0.000 0.837 101 R CB 0.568 30.881 30.300 0.023 0.000 1.145 101 R HN 0.799 nan 8.270 nan 0.000 0.467 102 C N 3.934 122.945 119.300 -0.483 0.000 2.534 102 C HA 0.238 4.697 4.460 -0.001 0.000 0.385 102 C C 1.990 176.810 174.990 -0.283 0.000 1.264 102 C CA -0.549 58.122 59.018 -0.577 0.000 2.342 102 C CB 0.661 27.572 27.740 -1.382 0.000 2.564 102 C HN 0.839 nan 8.230 nan 0.000 0.603 103 V N 3.230 123.043 119.914 -0.168 0.000 2.720 103 V HA -0.097 4.022 4.120 -0.001 0.000 0.256 103 V C 2.052 178.168 176.094 0.036 0.000 1.082 103 V CA 2.284 64.447 62.300 -0.228 0.000 1.101 103 V CB -0.643 31.155 31.823 -0.042 0.000 0.693 103 V HN 0.980 nan 8.190 nan 0.000 0.479 104 E N 0.386 120.511 120.200 -0.125 0.000 2.526 104 E HA 0.245 4.595 4.350 -0.001 0.000 0.198 104 E C 1.102 177.487 176.600 -0.360 0.000 1.091 104 E CA 0.539 56.749 56.400 -0.316 0.000 0.880 104 E CB -0.214 29.364 29.700 -0.203 0.000 0.873 104 E HN 0.688 nan 8.360 nan 0.000 0.527 105 A N 0.503 123.221 122.820 -0.170 0.000 3.061 105 A HA -0.138 4.181 4.320 -0.001 0.000 0.244 105 A C -0.123 177.512 177.584 0.086 0.000 1.357 105 A CA 0.935 52.945 52.037 -0.045 0.000 0.889 105 A CB -2.434 16.509 19.000 -0.094 0.000 1.092 105 A HN 0.544 nan 8.150 nan 0.000 0.694 106 W N -0.912 120.400 121.300 0.021 0.000 2.799 106 W HA 0.805 5.465 4.660 -0.000 0.000 0.349 106 W C -0.034 176.539 176.519 0.091 0.000 1.100 106 W CA -0.287 57.083 57.345 0.042 0.000 1.174 106 W CB 1.151 30.642 29.460 0.052 0.000 1.427 106 W HN 1.056 nan 8.180 nan 0.000 0.547 107 S N 1.167 117.172 115.700 0.508 0.000 2.638 107 S HA 0.851 5.321 4.470 -0.001 0.000 0.274 107 S C -1.021 173.826 174.600 0.412 0.000 1.157 107 S CA -0.978 57.451 58.200 0.382 0.000 0.826 107 S CB 2.652 66.034 63.200 0.303 0.000 1.139 107 S HN 0.623 nan 8.310 nan 0.000 0.474 108 M N 0.556 120.382 119.600 0.376 0.000 2.683 108 M HA 0.602 5.082 4.480 -0.001 0.000 0.274 108 M C -1.798 174.727 176.300 0.375 0.000 1.272 108 M CA -0.832 54.644 55.300 0.293 0.000 0.833 108 M CB 2.547 35.277 32.600 0.217 0.000 1.708 108 M HN 0.526 nan 8.290 nan 0.000 0.463 109 V N 1.900 122.015 119.914 0.335 0.000 2.483 109 V HA 0.658 4.778 4.120 -0.001 0.000 0.297 109 V C -1.120 174.971 176.094 -0.005 0.000 1.027 109 V CA -0.650 61.779 62.300 0.214 0.000 0.855 109 V CB 1.933 33.906 31.823 0.251 0.000 0.995 109 V HN 0.604 nan 8.190 nan 0.000 0.424 110 V N 6.754 126.552 119.914 -0.194 0.000 2.709 110 V HA 0.539 4.659 4.120 -0.001 0.000 0.308 110 V C -2.521 173.121 176.094 -0.753 0.000 1.062 110 V CA -1.759 60.155 62.300 -0.644 0.000 0.901 110 V CB 2.981 34.080 31.823 -1.207 0.000 1.003 110 V HN 0.736 nan 8.190 nan 0.000 0.425 111 P HA 0.235 nan 4.420 nan 0.000 0.227 111 P C -0.719 176.232 177.300 -0.582 0.000 1.815 111 P CA -0.370 62.369 63.100 -0.602 0.000 1.134 111 P CB 0.082 31.422 31.700 -0.599 0.000 1.795 112 W N 3.162 124.260 121.300 -0.338 0.000 2.049 112 W HA 0.393 5.053 4.660 0.000 0.000 0.356 112 W C 0.728 177.019 176.519 -0.381 0.000 1.323 112 W CA -0.476 56.674 57.345 -0.325 0.000 1.336 112 W CB 0.569 29.843 29.460 -0.310 0.000 1.176 112 W HN 0.133 nan 8.180 nan 0.000 0.623 113 I N 1.526 122.072 120.570 -0.040 0.000 2.534 113 I HA 0.688 4.858 4.170 -0.001 0.000 0.288 113 I C 0.367 176.398 176.117 -0.143 0.000 1.077 113 I CA -0.315 60.860 61.300 -0.209 0.000 1.051 113 I CB 1.580 39.341 38.000 -0.397 0.000 1.234 113 I HN 0.615 nan 8.210 nan 0.000 0.425 114 G N 5.133 113.852 108.800 -0.135 0.000 2.364 114 G HA2 0.499 4.459 3.960 -0.001 0.000 0.286 114 G HA3 0.499 4.459 3.960 -0.001 0.000 0.286 114 G C -1.921 172.939 174.900 -0.067 0.000 1.241 114 G CA -0.612 44.396 45.100 -0.154 0.000 0.887 114 G HN 0.477 nan 8.290 nan 0.000 0.484 115 F N -0.742 119.117 119.950 -0.152 0.000 2.565 115 F HA 0.817 5.344 4.527 -0.001 0.000 0.313 115 F C -2.565 173.065 175.800 -0.284 0.000 1.091 115 F CA -3.008 54.882 58.000 -0.184 0.000 0.915 115 F CB 1.802 40.692 39.000 -0.183 0.000 1.208 115 F HN 0.375 nan 8.300 nan 0.000 0.453 116 P HA -0.056 nan 4.420 nan 0.000 0.266 116 P C 0.647 177.711 177.300 -0.392 0.000 1.195 116 P CA -0.184 62.692 63.100 -0.375 0.000 0.768 116 P CB 1.524 32.949 31.700 -0.458 0.000 0.838 117 L N 4.434 125.480 121.223 -0.296 0.000 2.079 117 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 117 L C 2.472 179.289 176.870 -0.088 0.000 1.081 117 L CA 2.218 56.968 54.840 -0.149 0.000 0.752 117 L CB -1.919 40.123 42.059 -0.027 0.000 0.896 117 L HN 0.553 nan 8.230 nan 0.000 0.433 118 H N -1.722 117.357 119.070 0.015 0.000 2.518 118 H HA -0.110 4.446 4.556 -0.001 0.000 0.292 118 H C 1.894 177.237 175.328 0.026 0.000 1.068 118 H CA 1.628 57.691 56.048 0.025 0.000 1.275 118 H CB -0.655 29.122 29.762 0.024 0.000 1.375 118 H HN 0.383 nan 8.280 nan 0.000 0.563 119 K N 0.085 120.420 120.400 -0.108 0.000 2.116 119 K HA 0.031 4.351 4.320 -0.001 0.000 0.203 119 K C 2.130 178.728 176.600 -0.002 0.000 1.052 119 K CA 0.962 57.258 56.287 0.015 0.000 0.952 119 K CB -0.010 32.423 32.500 -0.112 0.000 0.729 119 K HN 0.344 nan 8.250 nan 0.000 0.446 120 L N 1.070 122.183 121.223 -0.184 0.000 2.072 120 L HA -0.085 4.254 4.340 -0.001 0.000 0.205 120 L C 1.950 178.877 176.870 0.094 0.000 1.079 120 L CA 0.960 55.772 54.840 -0.048 0.000 0.752 120 L CB -0.021 42.004 42.059 -0.056 0.000 0.906 120 L HN 0.142 nan 8.230 nan 0.000 0.436 121 L N -0.201 121.064 121.223 0.071 0.000 2.141 121 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 121 L C 2.815 179.741 176.870 0.093 0.000 1.094 121 L CA 0.889 55.777 54.840 0.079 0.000 0.763 121 L CB -0.783 41.321 42.059 0.076 0.000 0.908 121 L HN 0.353 nan 8.230 nan 0.000 0.437 122 A N 0.329 123.221 122.820 0.120 0.000 1.877 122 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 122 A C 2.250 179.898 177.584 0.108 0.000 1.186 122 A CA 1.343 53.448 52.037 0.114 0.000 0.620 122 A CB -0.756 18.329 19.000 0.142 0.000 0.822 122 A HN 0.329 nan 8.150 nan 0.000 0.443 123 L N -0.884 120.425 121.223 0.143 0.000 2.081 123 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 123 L C 2.944 179.868 176.870 0.090 0.000 1.080 123 L CA 1.285 56.202 54.840 0.128 0.000 0.754 123 L CB -0.398 41.773 42.059 0.185 0.000 0.893 123 L HN 0.498 nan 8.230 nan 0.000 0.433 124 A N -1.216 121.656 122.820 0.088 0.000 2.072 124 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 124 A C 0.658 178.271 177.584 0.048 0.000 1.156 124 A CA 0.127 52.201 52.037 0.062 0.000 0.701 124 A CB -0.073 18.962 19.000 0.057 0.000 0.816 124 A HN 0.519 nan 8.150 nan 0.000 0.458 125 E N -0.371 119.859 120.200 0.051 0.000 2.937 125 E HA -0.117 4.233 4.350 -0.001 0.000 0.152 125 E C -2.533 174.085 176.600 0.030 0.000 1.769 125 E CA 0.279 56.703 56.400 0.039 0.000 0.688 125 E CB -1.323 28.397 29.700 0.033 0.000 1.091 125 E HN 0.526 nan 8.360 nan 0.000 0.362 126 P HA -0.060 nan 4.420 nan 0.000 0.268 126 P C 0.461 177.771 177.300 0.017 0.000 1.205 126 P CA 0.113 63.225 63.100 0.021 0.000 0.771 126 P CB 0.801 32.514 31.700 0.021 0.000 0.858 127 T N -1.211 113.352 114.554 0.014 0.000 2.698 127 T HA 0.077 4.427 4.350 -0.001 0.000 0.295 127 T C 1.494 176.200 174.700 0.009 0.000 1.007 127 T CA 0.131 62.238 62.100 0.012 0.000 0.980 127 T CB -0.287 68.588 68.868 0.012 0.000 1.036 127 T HN 0.409 nan 8.240 nan 0.000 0.526 128 S N 0.019 115.724 115.700 0.007 0.000 2.607 128 S HA 0.003 4.472 4.470 -0.001 0.000 0.224 128 S C 1.256 175.859 174.600 0.005 0.000 0.969 128 S CA -0.073 58.129 58.200 0.004 0.000 0.927 128 S CB -0.519 62.683 63.200 0.003 0.000 0.772 128 S HN 0.698 nan 8.310 nan 0.000 0.533 129 N N 1.758 120.464 118.700 0.010 0.000 2.356 129 N HA 0.273 5.013 4.740 -0.001 0.000 0.178 129 N C 0.438 175.960 175.510 0.021 0.000 1.075 129 N CA 0.526 53.585 53.050 0.015 0.000 0.889 129 N CB 0.124 38.622 38.487 0.018 0.000 0.999 129 N HN 0.532 nan 8.380 nan 0.000 0.464 130 A N 1.193 124.023 122.820 0.016 0.000 2.492 130 A HA 0.152 4.471 4.320 -0.001 0.000 0.254 130 A C 0.980 178.561 177.584 -0.005 0.000 1.091 130 A CA 0.291 52.341 52.037 0.021 0.000 0.768 130 A CB 0.385 19.395 19.000 0.017 0.000 1.028 130 A HN 0.117 nan 8.150 nan 0.000 0.498 131 K N 1.029 121.429 120.400 -0.001 0.000 2.464 131 K HA 0.198 4.518 4.320 -0.001 0.000 0.206 131 K C -0.963 175.392 176.600 -0.409 0.000 1.186 131 K CA 0.472 56.649 56.287 -0.184 0.000 0.990 131 K CB 0.595 32.989 32.500 -0.176 0.000 1.003 131 K HN 0.775 nan 8.250 nan 0.000 0.562 132 Y N -0.612 119.721 120.300 0.055 0.000 2.669 132 Y HA 0.451 5.000 4.550 -0.002 0.000 0.335 132 Y C -0.562 175.367 175.900 0.048 0.000 1.116 132 Y CA -1.241 56.911 58.100 0.087 0.000 1.081 132 Y CB 1.751 40.261 38.460 0.083 0.000 1.297 132 Y HN -0.438 nan 8.280 nan 0.000 0.484 133 V N 1.203 121.267 119.914 0.251 0.000 2.577 133 V HA 0.822 4.942 4.120 -0.001 0.000 0.303 133 V C -0.778 175.326 176.094 0.018 0.000 1.042 133 V CA -0.935 61.366 62.300 0.001 0.000 0.872 133 V CB 1.397 33.156 31.823 -0.106 0.000 0.998 133 V HN 0.838 nan 8.190 nan 0.000 0.423 134 A N 4.703 127.461 122.820 -0.103 0.000 2.318 134 A HA 0.955 5.275 4.320 -0.001 0.000 0.324 134 A C -1.168 176.372 177.584 -0.074 0.000 1.170 134 A CA -0.287 51.775 52.037 0.043 0.000 0.810 134 A CB 0.679 19.707 19.000 0.046 0.000 1.198 134 A HN 0.585 nan 8.150 nan 0.000 0.484 135 F N 0.297 120.294 119.950 0.079 0.000 2.538 135 F HA 0.711 5.238 4.527 0.001 0.000 0.325 135 F C 0.448 176.309 175.800 0.101 0.000 1.066 135 F CA -0.561 57.490 58.000 0.084 0.000 0.946 135 F CB 2.050 41.094 39.000 0.073 0.000 1.199 135 F HN 0.661 nan 8.300 nan 0.000 0.473 136 E N 0.270 120.658 120.200 0.313 0.000 2.308 136 E HA 0.406 4.755 4.350 -0.001 0.000 0.275 136 E C -1.522 175.244 176.600 0.277 0.000 0.890 136 E CA -0.572 55.977 56.400 0.249 0.000 0.754 136 E CB 1.856 31.652 29.700 0.160 0.000 1.207 136 E HN 0.629 nan 8.360 nan 0.000 0.426 137 T N 3.679 118.417 114.554 0.307 0.000 2.909 137 T HA 0.273 4.623 4.350 -0.001 0.000 0.289 137 T C 0.649 175.536 174.700 0.313 0.000 1.005 137 T CA -0.474 61.825 62.100 0.332 0.000 1.084 137 T CB 0.559 69.639 68.868 0.353 0.000 0.975 137 T HN 0.516 nan 8.240 nan 0.000 0.509 138 I N 2.370 123.137 120.570 0.328 0.000 3.003 138 I HA -0.001 4.169 4.170 -0.001 0.000 0.294 138 I C -0.754 175.504 176.117 0.233 0.000 1.237 138 I CA 0.018 61.444 61.300 0.211 0.000 1.417 138 I CB 0.310 38.412 38.000 0.170 0.000 1.340 138 I HN 0.659 nan 8.210 nan 0.000 0.594 139 Y N 6.918 127.240 120.300 0.037 0.000 2.464 139 Y HA 0.610 5.160 4.550 0.000 0.000 0.326 139 Y C -0.391 175.496 175.900 -0.022 0.000 0.969 139 Y CA -0.658 57.453 58.100 0.019 0.000 1.270 139 Y CB 0.978 39.455 38.460 0.028 0.000 1.103 139 Y HN 0.574 nan 8.280 nan 0.000 0.491 140 A N 8.538 131.088 122.820 -0.450 0.000 3.216 140 A HA 0.357 4.676 4.320 -0.001 0.000 0.321 140 A C -2.276 175.038 177.584 -0.451 0.000 1.042 140 A CA -1.244 50.571 52.037 -0.371 0.000 0.838 140 A CB 0.259 19.162 19.000 -0.160 0.000 1.136 140 A HN 0.602 nan 8.150 nan 0.000 0.483 141 P HA -0.226 nan 4.420 nan 0.000 0.217 141 P C 0.758 177.901 177.300 -0.260 0.000 1.148 141 P CA 1.411 64.241 63.100 -0.450 0.000 0.828 141 P CB 0.332 31.783 31.700 -0.414 0.000 0.783 142 E N -0.652 119.429 120.200 -0.200 0.000 2.482 142 E HA -0.069 4.281 4.350 -0.001 0.000 0.196 142 E C 1.699 178.241 176.600 -0.096 0.000 1.047 142 E CA 0.464 56.792 56.400 -0.120 0.000 0.869 142 E CB -0.068 29.581 29.700 -0.084 0.000 0.836 142 E HN 0.472 nan 8.360 nan 0.000 0.520 143 Q N -0.615 119.114 119.800 -0.119 0.000 2.214 143 Q HA 0.257 4.596 4.340 -0.001 0.000 0.229 143 Q C 0.089 176.044 176.000 -0.074 0.000 0.835 143 Q CA 0.018 55.791 55.803 -0.052 0.000 0.953 143 Q CB 0.923 29.657 28.738 -0.007 0.000 1.131 143 Q HN 0.116 nan 8.270 nan 0.000 0.501 144 M N 2.253 121.701 119.600 -0.253 0.000 2.006 144 M HA 0.235 4.714 4.480 -0.001 0.000 0.314 144 M C -1.957 174.118 176.300 -0.375 0.000 0.926 144 M CA -1.993 53.013 55.300 -0.490 0.000 0.906 144 M CB 1.493 33.636 32.600 -0.762 0.000 1.422 144 M HN -0.151 nan 8.290 nan 0.000 0.397 145 P HA -0.200 nan 4.420 nan 0.000 0.217 145 P C 1.263 178.449 177.300 -0.191 0.000 1.151 145 P CA 1.958 64.971 63.100 -0.146 0.000 0.849 145 P CB 0.040 31.708 31.700 -0.053 0.000 0.787 146 G N -0.036 108.594 108.800 -0.283 0.000 2.471 146 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 146 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 146 G C 1.426 176.089 174.900 -0.395 0.000 1.125 146 G CA 0.231 45.164 45.100 -0.277 0.000 0.775 146 G HN 0.392 nan 8.290 nan 0.000 0.548 147 Q N -0.481 118.995 119.800 -0.540 0.000 2.373 147 Q HA 0.135 4.475 4.340 -0.001 0.000 0.206 147 Q C 1.758 177.660 176.000 -0.164 0.000 0.942 147 Q CA 0.245 55.758 55.803 -0.484 0.000 0.953 147 Q CB 0.280 28.688 28.738 -0.550 0.000 1.022 147 Q HN 0.571 nan 8.270 nan 0.000 0.502 148 Q N -0.395 119.332 119.800 -0.122 0.000 2.342 148 Q HA 0.075 4.415 4.340 -0.001 0.000 0.261 148 Q C -0.331 175.670 176.000 0.002 0.000 0.841 148 Q CA 0.137 55.912 55.803 -0.046 0.000 0.969 148 Q CB 0.993 29.692 28.738 -0.065 0.000 1.136 148 Q HN 0.109 nan 8.270 nan 0.000 0.528 149 D N 0.076 120.479 120.400 0.006 0.000 2.408 149 D HA 0.163 4.802 4.640 -0.001 0.000 0.243 149 D C 0.827 177.178 176.300 0.085 0.000 1.075 149 D CA -0.336 53.694 54.000 0.050 0.000 0.832 149 D CB 0.897 41.728 40.800 0.052 0.000 1.162 149 D HN -0.182 nan 8.370 nan 0.000 0.515 150 R N 2.851 123.417 120.500 0.110 0.000 2.170 150 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 150 R C 1.462 177.856 176.300 0.157 0.000 1.145 150 R CA 1.035 57.212 56.100 0.129 0.000 0.984 150 R CB -0.469 29.902 30.300 0.118 0.000 0.869 150 R HN 0.600 nan 8.270 nan 0.000 0.455 151 F N 0.341 120.312 119.950 0.035 0.000 2.317 151 F HA 0.039 4.565 4.527 -0.001 0.000 0.290 151 F C 2.022 177.826 175.800 0.006 0.000 1.075 151 F CA 0.301 58.316 58.000 0.025 0.000 1.380 151 F CB 0.092 39.102 39.000 0.016 0.000 1.093 151 F HN -0.242 nan 8.300 nan 0.000 0.524 152 I N 0.935 121.473 120.570 -0.053 0.000 2.208 152 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 152 I C 2.459 178.458 176.117 -0.197 0.000 1.097 152 I CA 1.754 62.968 61.300 -0.143 0.000 1.363 152 I CB -2.161 35.824 38.000 -0.025 0.000 1.051 152 I HN 0.309 nan 8.210 nan 0.000 0.413 153 G N -0.637 108.122 108.800 -0.068 0.000 3.233 153 G HA2 0.268 4.228 3.960 -0.001 0.000 0.227 153 G HA3 0.268 4.228 3.960 -0.001 0.000 0.227 153 G C 1.337 176.312 174.900 0.126 0.000 1.175 153 G CA 0.402 45.559 45.100 0.093 0.000 0.781 153 G HN 0.582 nan 8.290 nan 0.000 0.542 154 G N -0.521 108.199 108.800 -0.133 0.000 2.187 154 G HA2 0.126 4.086 3.960 -0.001 0.000 0.261 154 G HA3 0.126 4.086 3.960 -0.001 0.000 0.261 154 G C 1.238 176.163 174.900 0.043 0.000 1.000 154 G CA 0.896 45.938 45.100 -0.096 0.000 0.718 154 G HN 1.828 nan 8.290 nan 0.000 0.519 155 G N -1.553 107.278 108.800 0.052 0.000 2.179 155 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.257 155 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.257 155 G C 0.439 175.276 174.900 -0.105 0.000 1.010 155 G CA 0.668 45.782 45.100 0.024 0.000 0.736 155 G HN 1.318 nan 8.290 nan 0.000 0.513 156 L N -0.592 120.500 121.223 -0.219 0.000 2.439 156 L HA 0.391 4.731 4.340 -0.001 0.000 0.261 156 L C 1.114 177.642 176.870 -0.569 0.000 1.153 156 L CA -0.585 53.922 54.840 -0.554 0.000 0.808 156 L CB 0.936 42.495 42.059 -0.833 0.000 1.126 156 L HN 0.126 nan 8.230 nan 0.000 0.460 157 K N 2.161 122.255 120.400 -0.509 0.000 2.250 157 K HA 0.230 4.550 4.320 -0.001 0.000 0.285 157 K C -1.182 175.196 176.600 -0.370 0.000 1.097 157 K CA -0.321 55.774 56.287 -0.321 0.000 0.913 157 K CB 0.226 32.588 32.500 -0.229 0.000 1.179 157 K HN 0.289 nan 8.250 nan 0.000 0.462 158 Y N 4.267 124.567 120.300 0.001 0.000 2.301 158 Y HA 0.204 4.754 4.550 -0.001 0.000 0.328 158 Y C -1.297 174.591 175.900 -0.019 0.000 1.242 158 Y CA -1.665 56.482 58.100 0.078 0.000 1.323 158 Y CB 0.296 38.887 38.460 0.218 0.000 1.266 158 Y HN 0.601 nan 8.280 nan 0.000 0.527 159 P HA -0.027 nan 4.420 nan 0.000 0.274 159 P C -1.291 176.149 177.300 0.232 0.000 1.246 159 P CA -0.339 62.981 63.100 0.367 0.000 0.795 159 P CB 0.698 32.576 31.700 0.297 0.000 1.006 160 Y N 1.070 121.489 120.300 0.198 0.000 2.465 160 Y HA 0.307 4.857 4.550 -0.000 0.000 0.331 160 Y C -0.069 175.868 175.900 0.062 0.000 1.102 160 Y CA 0.309 58.441 58.100 0.052 0.000 1.358 160 Y CB 0.451 38.987 38.460 0.127 0.000 1.213 160 Y HN 0.177 nan 8.280 nan 0.000 0.525 161 V N 6.311 126.167 119.914 -0.097 0.000 2.914 161 V HA 0.651 4.771 4.120 -0.001 0.000 0.314 161 V C -1.176 174.904 176.094 -0.023 0.000 1.084 161 V CA -0.391 61.926 62.300 0.028 0.000 0.963 161 V CB 2.071 33.891 31.823 -0.005 0.000 1.025 161 V HN 0.834 nan 8.190 nan 0.000 0.432 162 E N 1.839 122.129 120.200 0.151 0.000 2.433 162 E HA 0.777 5.127 4.350 -0.001 0.000 0.278 162 E C -0.668 176.117 176.600 0.308 0.000 0.976 162 E CA -0.209 56.281 56.400 0.150 0.000 0.793 162 E CB 2.223 31.969 29.700 0.078 0.000 1.311 162 E HN 1.082 nan 8.360 nan 0.000 0.460 163 G N 0.429 109.391 108.800 0.271 0.000 2.696 163 G HA2 0.709 4.668 3.960 -0.001 0.000 0.295 163 G HA3 0.709 4.668 3.960 -0.001 0.000 0.295 163 G C -1.471 173.617 174.900 0.313 0.000 1.398 163 G CA -0.438 44.923 45.100 0.436 0.000 0.920 163 G HN 0.230 nan 8.290 nan 0.000 0.492 164 L N 0.259 121.780 121.223 0.496 0.000 2.393 164 L HA 0.590 4.930 4.340 -0.001 0.000 0.260 164 L C 0.360 177.563 176.870 0.556 0.000 1.002 164 L CA -1.050 54.020 54.840 0.383 0.000 0.818 164 L CB 2.785 45.029 42.059 0.307 0.000 1.369 164 L HN 0.554 nan 8.230 nan 0.000 0.412 165 R N 0.293 121.103 120.500 0.516 0.000 2.641 165 R HA 0.102 4.442 4.340 -0.001 0.000 0.269 165 R C 0.961 177.348 176.300 0.145 0.000 1.074 165 R CA -0.376 55.890 56.100 0.276 0.000 1.133 165 R CB 0.694 31.185 30.300 0.319 0.000 1.029 165 R HN 0.523 nan 8.270 nan 0.000 0.488 166 L N 2.937 124.145 121.223 -0.025 0.000 2.012 166 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 166 L C 1.528 178.438 176.870 0.066 0.000 1.073 166 L CA 2.380 57.234 54.840 0.024 0.000 0.748 166 L CB -0.672 41.364 42.059 -0.038 0.000 0.891 166 L HN 0.896 nan 8.230 nan 0.000 0.431 167 D N -1.460 118.964 120.400 0.040 0.000 2.178 167 D HA -0.227 4.412 4.640 -0.001 0.000 0.201 167 D C 1.733 178.108 176.300 0.126 0.000 0.980 167 D CA 1.573 55.601 54.000 0.047 0.000 0.842 167 D CB -0.531 40.262 40.800 -0.011 0.000 0.948 167 D HN 0.569 nan 8.370 nan 0.000 0.472 168 E N 0.435 120.752 120.200 0.195 0.000 2.072 168 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 168 E C 2.261 179.065 176.600 0.339 0.000 0.985 168 E CA 1.081 57.689 56.400 0.347 0.000 0.801 168 E CB -0.196 29.757 29.700 0.422 0.000 0.750 168 E HN 0.416 nan 8.360 nan 0.000 0.452 169 A N 1.056 124.028 122.820 0.252 0.000 1.972 169 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 169 A C 2.039 179.749 177.584 0.211 0.000 1.169 169 A CA 1.129 53.307 52.037 0.235 0.000 0.635 169 A CB -0.176 18.960 19.000 0.227 0.000 0.810 169 A HN 0.121 nan 8.150 nan 0.000 0.446 170 M N -0.445 119.268 119.600 0.189 0.000 2.556 170 M HA 0.061 4.540 4.480 -0.001 0.000 0.245 170 M C 0.694 177.102 176.300 0.179 0.000 1.128 170 M CA 0.250 55.654 55.300 0.172 0.000 1.069 170 M CB -1.058 31.595 32.600 0.088 0.000 1.469 170 M HN 0.459 nan 8.290 nan 0.000 0.494 171 H N 3.544 122.688 119.070 0.123 0.000 2.928 171 H HA 0.015 4.570 4.556 -0.001 0.000 0.338 171 H C -1.510 173.906 175.328 0.146 0.000 1.047 171 H CA -0.499 55.591 56.048 0.071 0.000 1.435 171 H CB 1.156 30.918 29.762 0.000 0.000 1.428 171 H HN 0.002 nan 8.280 nan 0.000 0.590 172 P HA -0.188 nan 4.420 nan 0.000 0.218 172 P C 1.495 178.881 177.300 0.144 0.000 1.146 172 P CA 0.736 63.919 63.100 0.138 0.000 0.813 172 P CB 0.410 32.143 31.700 0.054 0.000 0.778 173 L N -0.377 121.028 121.223 0.304 0.000 2.240 173 L HA 0.041 4.381 4.340 -0.001 0.000 0.211 173 L C 1.616 178.498 176.870 0.020 0.000 1.106 173 L CA 1.163 56.033 54.840 0.050 0.000 0.793 173 L CB -1.736 40.313 42.059 -0.016 0.000 0.927 173 L HN 0.053 nan 8.230 nan 0.000 0.446 174 T N 0.853 115.493 114.554 0.142 0.000 2.779 174 T HA 0.394 4.744 4.350 -0.001 0.000 0.296 174 T C -0.420 174.202 174.700 -0.130 0.000 0.938 174 T CA -0.430 61.662 62.100 -0.014 0.000 1.119 174 T CB -0.035 68.859 68.868 0.044 0.000 0.891 174 T HN 0.191 nan 8.240 nan 0.000 0.526 175 L N 4.040 125.125 121.223 -0.230 0.000 2.401 175 L HA 0.645 4.985 4.340 -0.001 0.000 0.266 175 L C -0.479 176.101 176.870 -0.483 0.000 0.991 175 L CA -1.289 53.336 54.840 -0.358 0.000 0.818 175 L CB 2.061 43.908 42.059 -0.353 0.000 1.321 175 L HN 0.460 nan 8.230 nan 0.000 0.413 176 M N 3.077 122.270 119.600 -0.678 0.000 2.227 176 M HA 0.220 4.700 4.480 -0.001 0.000 0.349 176 M C -0.270 175.581 176.300 -0.747 0.000 1.443 176 M CA 0.440 55.293 55.300 -0.745 0.000 1.110 176 M CB 0.390 32.312 32.600 -1.131 0.000 1.773 176 M HN 0.690 nan 8.290 nan 0.000 0.463 177 T N 3.848 118.089 114.554 -0.521 0.000 2.794 177 T HA 0.491 4.841 4.350 -0.001 0.000 0.280 177 T C 1.176 175.716 174.700 -0.267 0.000 0.987 177 T CA -0.669 61.182 62.100 -0.414 0.000 0.993 177 T CB 1.326 69.868 68.868 -0.543 0.000 0.939 177 T HN 0.594 nan 8.240 nan 0.000 0.449 178 V N 0.044 119.864 119.914 -0.157 0.000 3.502 178 V HA 0.697 4.816 4.120 -0.001 0.000 0.288 178 V C 0.609 176.681 176.094 -0.036 0.000 1.461 178 V CA 0.260 62.512 62.300 -0.080 0.000 1.029 178 V CB 0.060 31.881 31.823 -0.004 0.000 0.843 178 V HN 0.921 nan 8.190 nan 0.000 0.438 179 G N -0.927 107.861 108.800 -0.020 0.000 2.660 179 G HA2 0.613 4.572 3.960 -0.001 0.000 0.290 179 G HA3 0.613 4.572 3.960 -0.001 0.000 0.290 179 G C -2.088 172.846 174.900 0.057 0.000 1.432 179 G CA -0.165 44.941 45.100 0.010 0.000 0.807 179 G HN 0.712 nan 8.290 nan 0.000 0.485 180 V N -0.353 119.586 119.914 0.043 0.000 2.851 180 V HA 0.585 4.705 4.120 -0.001 0.000 0.307 180 V C -0.727 175.378 176.094 0.020 0.000 1.129 180 V CA -0.474 61.815 62.300 -0.018 0.000 0.932 180 V CB 1.345 33.182 31.823 0.024 0.000 1.024 180 V HN 1.257 nan 8.190 nan 0.000 0.426 181 Y N 4.890 125.096 120.300 -0.155 0.000 3.234 181 Y HA -0.153 4.397 4.550 -0.001 0.000 0.207 181 Y C 1.468 177.351 175.900 -0.028 0.000 1.316 181 Y CA 1.749 59.794 58.100 -0.091 0.000 1.309 181 Y CB -1.098 37.319 38.460 -0.071 0.000 1.408 181 Y HN 1.715 nan 8.280 nan 0.000 0.544 182 G N -0.649 108.164 108.800 0.022 0.000 2.189 182 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.267 182 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.267 182 G C 0.401 175.414 174.900 0.188 0.000 0.975 182 G CA 0.788 45.998 45.100 0.183 0.000 0.644 182 G HN 0.503 nan 8.290 nan 0.000 0.537 183 K N -0.261 120.196 120.400 0.096 0.000 2.444 183 K HA 0.764 5.084 4.320 -0.001 0.000 0.252 183 K C 0.386 177.024 176.600 0.063 0.000 0.993 183 K CA -0.507 55.839 56.287 0.097 0.000 0.847 183 K CB 1.873 34.429 32.500 0.094 0.000 1.340 183 K HN 0.597 nan 8.250 nan 0.000 0.446 184 A N 1.499 124.360 122.820 0.068 0.000 2.520 184 A HA 0.085 4.404 4.320 -0.001 0.000 0.235 184 A C 0.112 177.727 177.584 0.052 0.000 1.065 184 A CA -0.073 51.996 52.037 0.054 0.000 0.764 184 A CB -0.290 18.751 19.000 0.070 0.000 1.002 184 A HN 0.635 nan 8.150 nan 0.000 0.502 185 L N 3.304 124.551 121.223 0.040 0.000 2.559 185 L HA 0.100 4.440 4.340 -0.001 0.000 0.274 185 L C -1.827 175.072 176.870 0.048 0.000 1.205 185 L CA -1.141 53.732 54.840 0.054 0.000 0.907 185 L CB 0.207 42.282 42.059 0.027 0.000 1.153 185 L HN 0.498 nan 8.230 nan 0.000 0.490 186 P HA 0.061 nan 4.420 nan 0.000 0.271 186 P C -1.851 175.476 177.300 0.044 0.000 1.218 186 P CA -1.180 61.944 63.100 0.041 0.000 0.780 186 P CB 0.200 31.926 31.700 0.043 0.000 0.901 187 P HA -0.214 nan 4.420 nan 0.000 0.219 187 P C 0.817 178.182 177.300 0.108 0.000 1.146 187 P CA 1.628 64.745 63.100 0.027 0.000 0.808 187 P CB 0.086 31.747 31.700 -0.066 0.000 0.779 188 Q N 0.391 120.229 119.800 0.063 0.000 2.224 188 Q HA -0.108 4.231 4.340 -0.001 0.000 0.203 188 Q C 1.247 177.424 176.000 0.294 0.000 0.970 188 Q CA 1.286 57.196 55.803 0.178 0.000 0.865 188 Q CB -1.219 27.569 28.738 0.084 0.000 0.922 188 Q HN 0.398 nan 8.270 nan 0.000 0.445 189 N N -0.012 118.793 118.700 0.174 0.000 2.375 189 N HA 0.278 5.018 4.740 -0.001 0.000 0.220 189 N C -0.300 175.205 175.510 -0.008 0.000 1.170 189 N CA 0.493 53.612 53.050 0.114 0.000 0.833 189 N CB 0.735 39.337 38.487 0.193 0.000 1.069 189 N HN 0.339 nan 8.380 nan 0.000 0.479 190 G N 0.011 108.833 108.800 0.036 0.000 2.291 190 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.271 190 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.271 190 G C 0.192 175.079 174.900 -0.023 0.000 1.099 190 G CA -0.119 44.950 45.100 -0.053 0.000 0.919 190 G HN 0.560 nan 8.290 nan 0.000 0.496 191 A N 0.598 123.443 122.820 0.041 0.000 2.565 191 A HA 0.613 4.932 4.320 -0.001 0.000 0.237 191 A C 0.117 177.496 177.584 -0.341 0.000 1.053 191 A CA 1.146 53.131 52.037 -0.086 0.000 0.755 191 A CB 0.170 19.157 19.000 -0.023 0.000 0.980 191 A HN 0.974 nan 8.150 nan 0.000 0.506 192 P HA -0.154 nan 4.420 nan 0.000 0.424 192 P C -0.213 176.894 177.300 -0.321 0.000 0.454 192 P CA 1.671 64.515 63.100 -0.427 0.000 1.990 192 P CB -1.594 29.584 31.700 -0.870 0.000 0.905 193 V N -1.294 118.410 119.914 -0.350 0.000 2.789 193 V HA 0.855 4.974 4.120 -0.001 0.000 0.311 193 V C -0.012 175.976 176.094 -0.177 0.000 1.073 193 V CA -0.699 61.489 62.300 -0.187 0.000 0.921 193 V CB 2.993 34.785 31.823 -0.052 0.000 1.009 193 V HN 0.158 nan 8.190 nan 0.000 0.426 194 R N 2.631 122.994 120.500 -0.227 0.000 2.668 194 R HA 0.640 4.980 4.340 -0.001 0.000 0.272 194 R C -2.207 173.872 176.300 -0.368 0.000 1.019 194 R CA -0.727 55.201 56.100 -0.286 0.000 0.894 194 R CB 2.546 32.644 30.300 -0.337 0.000 1.228 194 R HN 0.751 nan 8.270 nan 0.000 0.460 195 L N 3.740 124.726 121.223 -0.395 0.000 2.343 195 L HA 0.574 4.914 4.340 -0.001 0.000 0.275 195 L C -0.903 175.640 176.870 -0.545 0.000 1.056 195 L CA -0.313 54.245 54.840 -0.471 0.000 0.804 195 L CB 1.047 42.753 42.059 -0.589 0.000 1.203 195 L HN 0.486 nan 8.230 nan 0.000 0.440 196 I N 5.663 125.909 120.570 -0.541 0.000 2.512 196 I HA 0.305 4.475 4.170 -0.001 0.000 0.287 196 I C -1.123 174.708 176.117 -0.477 0.000 1.069 196 I CA -0.414 60.556 61.300 -0.550 0.000 1.056 196 I CB 1.978 39.570 38.000 -0.680 0.000 1.229 196 I HN 0.290 nan 8.210 nan 0.000 0.429 197 V N 8.187 127.768 119.914 -0.555 0.000 2.327 197 V HA 0.250 4.370 4.120 -0.001 0.000 0.272 197 V C -1.390 174.279 176.094 -0.709 0.000 1.019 197 V CA -1.000 60.852 62.300 -0.748 0.000 0.814 197 V CB 1.322 32.565 31.823 -0.966 0.000 1.040 197 V HN 0.545 nan 8.190 nan 0.000 0.440 198 P HA -0.148 nan 4.420 nan 0.000 0.219 198 P C 1.195 178.388 177.300 -0.177 0.000 1.146 198 P CA 1.456 64.270 63.100 -0.476 0.000 0.808 198 P CB 0.151 31.224 31.700 -1.045 0.000 0.779 199 W N 0.410 121.532 121.300 -0.298 0.000 3.256 199 W HA 0.368 5.027 4.660 -0.001 0.000 0.269 199 W C 0.186 176.622 176.519 -0.138 0.000 1.310 199 W CA -0.502 56.818 57.345 -0.042 0.000 1.673 199 W CB -0.311 29.151 29.460 0.003 0.000 1.115 199 W HN -0.249 nan 8.180 nan 0.000 0.686 200 K N 0.188 120.222 120.400 -0.611 0.000 2.295 200 K HA 0.300 4.620 4.320 -0.001 0.000 0.239 200 K C -0.970 175.250 176.600 -0.635 0.000 0.991 200 K CA -1.263 54.602 56.287 -0.704 0.000 0.845 200 K CB 1.559 33.547 32.500 -0.854 0.000 1.197 200 K HN -0.165 nan 8.250 nan 0.000 0.441 201 Y N -0.122 119.867 120.300 -0.517 0.000 2.550 201 Y HA -0.104 4.446 4.550 -0.001 0.000 0.343 201 Y C 1.884 177.372 175.900 -0.686 0.000 1.245 201 Y CA 0.292 58.065 58.100 -0.546 0.000 1.462 201 Y CB 0.463 38.600 38.460 -0.539 0.000 1.340 201 Y HN 0.926 nan 8.280 nan 0.000 0.604 202 G N 2.451 111.082 108.800 -0.282 0.000 2.507 202 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.221 202 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.221 202 G C 1.296 176.045 174.900 -0.252 0.000 1.119 202 G CA 1.146 46.079 45.100 -0.277 0.000 0.751 202 G HN 0.810 nan 8.290 nan 0.000 0.574 203 F N 0.655 120.507 119.950 -0.164 0.000 2.408 203 F HA 0.208 4.734 4.527 -0.001 0.000 0.300 203 F C 2.061 177.869 175.800 0.014 0.000 1.090 203 F CA 0.862 58.821 58.000 -0.068 0.000 1.427 203 F CB -0.182 38.696 39.000 -0.203 0.000 1.070 203 F HN -0.073 nan 8.300 nan 0.000 0.549 204 K N 1.257 121.431 120.400 -0.378 0.000 2.366 204 K HA 0.131 4.450 4.320 -0.001 0.000 0.198 204 K C 1.287 177.690 176.600 -0.328 0.000 1.044 204 K CA 0.767 56.856 56.287 -0.328 0.000 0.973 204 K CB -0.585 31.577 32.500 -0.564 0.000 0.767 204 K HN 0.374 nan 8.250 nan 0.000 0.475 205 G N 2.519 111.120 108.800 -0.333 0.000 2.985 205 G HA2 0.142 4.102 3.960 -0.001 0.000 0.282 205 G HA3 0.142 4.102 3.960 -0.001 0.000 0.282 205 G C 0.002 174.700 174.900 -0.337 0.000 0.791 205 G CA -0.438 44.428 45.100 -0.389 0.000 1.934 205 G HN 0.212 nan 8.290 nan 0.000 0.563 206 I N 0.950 121.344 120.570 -0.294 0.000 2.683 206 I HA 0.172 4.342 4.170 -0.001 0.000 0.286 206 I C 0.266 176.211 176.117 -0.287 0.000 1.175 206 I CA -0.145 61.020 61.300 -0.224 0.000 1.429 206 I CB 0.523 38.519 38.000 -0.006 0.000 1.371 206 I HN 0.232 nan 8.210 nan 0.000 0.569 207 K N 4.646 124.820 120.400 -0.378 0.000 2.109 207 K HA 0.332 4.652 4.320 -0.001 0.000 0.243 207 K C 0.277 176.844 176.600 -0.055 0.000 1.006 207 K CA -0.523 55.561 56.287 -0.339 0.000 0.917 207 K CB 1.076 33.129 32.500 -0.746 0.000 1.081 207 K HN 0.707 nan 8.250 nan 0.000 0.468 208 S N 0.606 116.320 115.700 0.023 0.000 3.336 208 S HA -0.179 4.291 4.470 -0.001 0.000 0.362 208 S C 0.067 174.935 174.600 0.447 0.000 0.941 208 S CA 0.165 58.494 58.200 0.215 0.000 1.297 208 S CB -1.732 61.743 63.200 0.460 0.000 0.915 208 S HN 0.393 nan 8.310 nan 0.000 0.527 209 I N 0.614 121.385 120.570 0.335 0.000 2.556 209 I HA 0.152 4.321 4.170 -0.001 0.000 0.284 209 I C 1.311 177.771 176.117 0.572 0.000 1.114 209 I CA 0.076 61.610 61.300 0.390 0.000 1.418 209 I CB 1.027 39.206 38.000 0.298 0.000 1.394 209 I HN 0.281 nan 8.210 nan 0.000 0.552 210 V N 4.310 124.457 119.914 0.388 0.000 3.604 210 V HA 0.159 4.279 4.120 -0.001 0.000 0.277 210 V C 0.334 176.516 176.094 0.147 0.000 1.399 210 V CA 0.568 62.999 62.300 0.218 0.000 1.034 210 V CB 0.889 32.721 31.823 0.016 0.000 0.824 210 V HN 0.800 nan 8.190 nan 0.000 0.439 211 S N 0.099 115.901 115.700 0.170 0.000 2.566 211 S HA 0.640 5.110 4.470 -0.001 0.000 0.273 211 S C -1.299 173.343 174.600 0.069 0.000 1.157 211 S CA -0.529 57.733 58.200 0.103 0.000 0.938 211 S CB 1.526 64.767 63.200 0.068 0.000 1.087 211 S HN 0.172 nan 8.310 nan 0.000 0.474 212 I N 3.987 124.554 120.570 -0.004 0.000 2.439 212 I HA 0.478 4.648 4.170 -0.001 0.000 0.285 212 I C -0.452 175.584 176.117 -0.134 0.000 1.021 212 I CA -0.592 60.608 61.300 -0.166 0.000 1.091 212 I CB 1.951 39.838 38.000 -0.188 0.000 1.242 212 I HN 0.548 nan 8.210 nan 0.000 0.439 213 K N 7.208 127.513 120.400 -0.159 0.000 2.376 213 K HA 0.512 4.832 4.320 -0.001 0.000 0.257 213 K C -1.365 175.186 176.600 -0.083 0.000 0.939 213 K CA -0.676 55.561 56.287 -0.084 0.000 0.809 213 K CB 1.672 34.148 32.500 -0.040 0.000 1.121 213 K HN 0.476 nan 8.250 nan 0.000 0.425 214 L N 4.591 125.788 121.223 -0.044 0.000 2.290 214 L HA 0.276 4.615 4.340 -0.001 0.000 0.284 214 L C 0.623 177.508 176.870 0.025 0.000 1.078 214 L CA 0.007 54.843 54.840 -0.008 0.000 0.815 214 L CB 0.788 42.846 42.059 -0.002 0.000 1.162 214 L HN 0.918 nan 8.230 nan 0.000 0.435 215 T N 0.506 115.102 114.554 0.070 0.000 2.910 215 T HA 0.522 4.871 4.350 -0.001 0.000 0.287 215 T C 0.923 175.702 174.700 0.131 0.000 1.050 215 T CA -0.807 61.342 62.100 0.080 0.000 1.011 215 T CB 2.056 70.962 68.868 0.064 0.000 1.195 215 T HN 0.567 nan 8.240 nan 0.000 0.540 216 R N -0.244 120.319 120.500 0.104 0.000 2.156 216 R HA 0.294 4.634 4.340 -0.001 0.000 0.207 216 R C 0.573 176.987 176.300 0.189 0.000 1.040 216 R CA 0.267 56.440 56.100 0.120 0.000 1.013 216 R CB 0.168 30.506 30.300 0.063 0.000 0.931 216 R HN 0.558 nan 8.270 nan 0.000 0.465 217 E N 1.003 121.263 120.200 0.100 0.000 2.281 217 E HA 0.201 4.551 4.350 -0.001 0.000 0.257 217 E C -0.746 175.622 176.600 -0.387 0.000 0.971 217 E CA -0.979 55.403 56.400 -0.030 0.000 0.839 217 E CB 1.176 30.827 29.700 -0.081 0.000 1.238 217 E HN -0.040 nan 8.360 nan 0.000 0.412 218 R N 2.294 122.289 120.500 -0.843 0.000 2.449 218 R HA 0.136 4.475 4.340 -0.001 0.000 0.296 218 R C -1.968 173.955 176.300 -0.628 0.000 1.047 218 R CA -0.860 54.435 56.100 -1.342 0.000 1.018 218 R CB 0.104 29.670 30.300 -1.224 0.000 0.962 218 R HN 0.207 nan 8.270 nan 0.000 0.428 219 P HA 0.290 nan 4.420 nan 0.000 0.278 219 P C -2.674 174.573 177.300 -0.088 0.000 1.266 219 P CA -1.530 61.482 63.100 -0.147 0.000 0.807 219 P CB 0.631 32.331 31.700 -0.000 0.000 1.094 220 P HA 0.211 nan 4.420 nan 0.000 0.276 220 P C -0.716 176.598 177.300 0.023 0.000 1.252 220 P CA 0.055 63.136 63.100 -0.031 0.000 0.802 220 P CB 0.564 32.227 31.700 -0.062 0.000 1.035 221 T N 0.640 115.199 114.554 0.009 0.000 2.879 221 T HA 0.206 4.556 4.350 -0.001 0.000 0.290 221 T C 1.285 175.882 174.700 -0.173 0.000 0.993 221 T CA -0.163 61.925 62.100 -0.022 0.000 0.975 221 T CB 1.042 69.977 68.868 0.111 0.000 0.981 221 T HN 0.287 nan 8.240 nan 0.000 0.439 222 T N 1.945 116.264 114.554 -0.392 0.000 2.597 222 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 222 T C 1.494 175.848 174.700 -0.576 0.000 1.053 222 T CA 1.846 63.577 62.100 -0.615 0.000 1.165 222 T CB -0.249 67.941 68.868 -1.130 0.000 0.863 222 T HN 0.695 nan 8.240 nan 0.000 0.427 223 W N 1.827 122.858 121.300 -0.449 0.000 2.402 223 W HA 0.015 4.674 4.660 -0.000 0.000 0.286 223 W C 2.643 179.046 176.519 -0.193 0.000 1.221 223 W CA 0.471 57.536 57.345 -0.466 0.000 1.257 223 W CB -0.283 28.573 29.460 -1.006 0.000 1.120 223 W HN 0.302 nan 8.180 nan 0.000 0.551 224 N N 0.525 119.266 118.700 0.069 0.000 2.244 224 N HA -0.147 4.593 4.740 -0.001 0.000 0.183 224 N C 1.563 177.095 175.510 0.036 0.000 1.016 224 N CA 1.031 54.146 53.050 0.108 0.000 0.866 224 N CB -0.139 38.425 38.487 0.128 0.000 0.980 224 N HN 0.123 nan 8.380 nan 0.000 0.430 225 L N 1.355 122.551 121.223 -0.044 0.000 2.109 225 L HA 0.072 4.412 4.340 -0.001 0.000 0.207 225 L C 2.515 179.340 176.870 -0.074 0.000 1.086 225 L CA 1.291 56.084 54.840 -0.077 0.000 0.760 225 L CB -0.892 41.086 42.059 -0.135 0.000 0.910 225 L HN 0.153 nan 8.230 nan 0.000 0.437 226 A N -1.134 121.624 122.820 -0.103 0.000 2.014 226 A HA 0.371 4.690 4.320 -0.001 0.000 0.218 226 A C 1.281 178.908 177.584 0.071 0.000 1.163 226 A CA 1.120 53.114 52.037 -0.072 0.000 0.652 226 A CB -0.407 18.453 19.000 -0.234 0.000 0.808 226 A HN 0.334 nan 8.150 nan 0.000 0.449 227 A N -1.339 121.567 122.820 0.143 0.000 3.399 227 A HA 0.572 4.891 4.320 -0.001 0.000 0.262 227 A C -1.840 175.743 177.584 -0.002 0.000 1.145 227 A CA -0.540 51.551 52.037 0.090 0.000 0.916 227 A CB 0.134 19.228 19.000 0.157 0.000 1.360 227 A HN 0.047 nan 8.150 nan 0.000 0.628 228 P HA -0.238 nan 4.420 nan 0.000 0.218 228 P C 0.933 178.188 177.300 -0.076 0.000 1.147 228 P CA 1.990 65.075 63.100 -0.024 0.000 0.827 228 P CB 0.167 31.853 31.700 -0.023 0.000 0.778 229 D N -1.611 118.708 120.400 -0.134 0.000 2.339 229 D HA -0.046 4.594 4.640 -0.001 0.000 0.217 229 D C 1.190 177.286 176.300 -0.340 0.000 1.050 229 D CA 0.580 54.468 54.000 -0.186 0.000 0.856 229 D CB -0.103 40.601 40.800 -0.161 0.000 0.922 229 D HN 0.278 nan 8.370 nan 0.000 0.518 230 E N -0.929 118.969 120.200 -0.503 0.000 2.367 230 E HA 0.074 4.424 4.350 -0.001 0.000 0.204 230 E C -0.439 175.568 176.600 -0.988 0.000 0.840 230 E CA 0.044 55.869 56.400 -0.958 0.000 1.051 230 E CB 0.590 29.482 29.700 -1.345 0.000 1.051 230 E HN 0.158 nan 8.360 nan 0.000 0.509 231 Y N 0.713 120.902 120.300 -0.184 0.000 2.328 231 Y HA 0.554 5.103 4.550 -0.001 0.000 0.333 231 Y C 0.619 176.526 175.900 0.012 0.000 0.958 231 Y CA -1.013 56.993 58.100 -0.156 0.000 1.167 231 Y CB 1.653 39.855 38.460 -0.430 0.000 1.151 231 Y HN -0.104 nan 8.280 nan 0.000 0.470 232 G N 1.244 110.208 108.800 0.273 0.000 2.535 232 G HA2 0.215 4.174 3.960 -0.001 0.000 0.303 232 G HA3 0.215 4.174 3.960 -0.001 0.000 0.303 232 G C 0.087 175.169 174.900 0.302 0.000 1.237 232 G CA -0.485 44.768 45.100 0.255 0.000 0.986 232 G HN 0.684 nan 8.290 nan 0.000 0.494 233 F N -1.011 118.993 119.950 0.091 0.000 2.234 233 F HA 0.089 4.616 4.527 0.000 0.000 0.296 233 F C 2.157 177.899 175.800 -0.097 0.000 1.089 233 F CA 1.161 59.138 58.000 -0.039 0.000 1.343 233 F CB 0.139 39.007 39.000 -0.220 0.000 1.040 233 F HN 0.395 nan 8.300 nan 0.000 0.498 234 Y N 0.799 121.155 120.300 0.093 0.000 2.206 234 Y HA 0.250 4.799 4.550 -0.001 0.000 0.292 234 Y C 1.939 177.773 175.900 -0.109 0.000 1.123 234 Y CA 0.766 58.853 58.100 -0.022 0.000 1.142 234 Y CB -1.071 37.453 38.460 0.106 0.000 1.006 234 Y HN 0.079 nan 8.280 nan 0.000 0.518 235 A N 0.961 123.879 122.820 0.164 0.000 2.745 235 A HA -0.238 4.082 4.320 -0.001 0.000 0.296 235 A C -0.216 177.285 177.584 -0.138 0.000 1.500 235 A CA 0.455 52.575 52.037 0.138 0.000 0.766 235 A CB -2.431 16.567 19.000 -0.003 0.000 1.030 235 A HN 0.454 nan 8.150 nan 0.000 0.489 236 N N -0.271 118.358 118.700 -0.119 0.000 2.513 236 N HA 0.326 5.066 4.740 -0.001 0.000 0.268 236 N C 0.328 175.533 175.510 -0.508 0.000 1.180 236 N CA 0.058 52.972 53.050 -0.227 0.000 0.948 236 N CB 1.058 39.468 38.487 -0.129 0.000 1.083 236 N HN 0.287 nan 8.380 nan 0.000 0.455 237 V N 3.159 122.694 119.914 -0.633 0.000 2.493 237 V HA 0.015 4.134 4.120 -0.001 0.000 0.292 237 V C 0.666 176.520 176.094 -0.400 0.000 1.016 237 V CA 0.205 62.050 62.300 -0.758 0.000 1.097 237 V CB -0.364 31.188 31.823 -0.451 0.000 0.947 237 V HN 0.616 nan 8.190 nan 0.000 0.479 238 N N 7.128 125.698 118.700 -0.217 0.000 2.519 238 N HA 0.311 5.050 4.740 -0.001 0.000 0.291 238 N C -1.964 173.457 175.510 -0.149 0.000 1.107 238 N CA -1.376 51.545 53.050 -0.215 0.000 0.904 238 N CB 3.158 41.531 38.487 -0.190 0.000 1.500 238 N HN 0.224 nan 8.380 nan 0.000 0.510 239 P HA -0.057 nan 4.420 nan 0.000 0.223 239 P C 0.567 177.641 177.300 -0.377 0.000 1.151 239 P CA 1.034 63.905 63.100 -0.382 0.000 0.787 239 P CB 0.170 31.542 31.700 -0.547 0.000 0.788 240 Y N -0.365 119.928 120.300 -0.013 0.000 2.544 240 Y HA 0.147 4.696 4.550 -0.001 0.000 0.286 240 Y C 1.489 177.383 175.900 -0.010 0.000 1.141 240 Y CA -0.152 57.940 58.100 -0.014 0.000 1.299 240 Y CB -0.515 37.925 38.460 -0.032 0.000 1.030 240 Y HN -0.207 nan 8.280 nan 0.000 0.543 241 V N 1.480 121.444 119.914 0.083 0.000 2.334 241 V HA 0.372 4.491 4.120 -0.001 0.000 0.281 241 V C -0.814 175.300 176.094 0.032 0.000 1.016 241 V CA -0.831 61.502 62.300 0.055 0.000 0.832 241 V CB 0.528 32.380 31.823 0.048 0.000 0.999 241 V HN -0.035 nan 8.190 nan 0.000 0.439 242 D N 3.981 124.384 120.400 0.005 0.000 2.354 242 D HA 0.268 4.908 4.640 -0.001 0.000 0.247 242 D C -0.131 176.102 176.300 -0.112 0.000 1.138 242 D CA 0.120 54.104 54.000 -0.026 0.000 0.958 242 D CB 0.584 41.376 40.800 -0.015 0.000 1.144 242 D HN 0.728 nan 8.370 nan 0.000 0.458 243 H N 0.949 119.806 119.070 -0.355 0.000 2.481 243 H HA 0.166 4.722 4.556 -0.001 0.000 0.339 243 H C -1.827 173.187 175.328 -0.522 0.000 1.131 243 H CA -1.826 53.856 56.048 -0.609 0.000 1.301 243 H CB 1.591 30.626 29.762 -1.212 0.000 1.476 243 H HN 0.018 nan 8.280 nan 0.000 0.529 244 P HA -0.140 nan 4.420 nan 0.000 0.216 244 P C 0.756 177.977 177.300 -0.132 0.000 1.154 244 P CA 1.792 64.676 63.100 -0.360 0.000 0.865 244 P CB 0.216 31.630 31.700 -0.478 0.000 0.789 245 R N -2.743 117.774 120.500 0.028 0.000 2.393 245 R HA 0.177 4.517 4.340 -0.001 0.000 0.244 245 R C -0.447 176.008 176.300 0.257 0.000 0.920 245 R CA -0.025 56.147 56.100 0.121 0.000 1.076 245 R CB 0.077 30.510 30.300 0.222 0.000 1.119 245 R HN 0.362 nan 8.270 nan 0.000 0.524 246 W N -2.855 118.510 121.300 0.109 0.000 3.338 246 W HA 0.261 4.921 4.660 -0.001 0.000 0.299 246 W C -1.194 175.339 176.519 0.024 0.000 1.226 246 W CA -1.144 56.209 57.345 0.014 0.000 1.183 246 W CB -0.034 29.386 29.460 -0.066 0.000 1.360 246 W HN -0.275 nan 8.180 nan 0.000 0.569 247 S N 1.096 116.970 115.700 0.290 0.000 2.576 247 S HA 0.200 4.669 4.470 -0.001 0.000 0.276 247 S C 0.385 175.141 174.600 0.260 0.000 1.339 247 S CA 0.145 58.458 58.200 0.189 0.000 1.039 247 S CB 0.959 64.239 63.200 0.134 0.000 0.902 247 S HN 0.562 nan 8.310 nan 0.000 0.516 248 Q N 2.392 122.286 119.800 0.156 0.000 2.179 248 Q HA 0.287 4.627 4.340 -0.001 0.000 0.213 248 Q C 1.552 177.596 176.000 0.074 0.000 0.833 248 Q CA 0.314 56.210 55.803 0.156 0.000 0.990 248 Q CB 0.473 29.296 28.738 0.140 0.000 1.132 248 Q HN 0.809 nan 8.270 nan 0.000 0.493 249 A N 0.420 123.267 122.820 0.044 0.000 2.014 249 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 249 A C 1.301 178.886 177.584 0.001 0.000 1.163 249 A CA 1.333 53.360 52.037 -0.015 0.000 0.652 249 A CB 0.223 19.224 19.000 0.002 0.000 0.808 249 A HN 0.201 nan 8.150 nan 0.000 0.449 250 T N -0.689 113.890 114.554 0.042 0.000 2.906 250 T HA 0.541 4.891 4.350 -0.001 0.000 0.295 250 T C -1.483 173.257 174.700 0.067 0.000 1.075 250 T CA -0.405 61.722 62.100 0.045 0.000 1.005 250 T CB 1.375 70.269 68.868 0.043 0.000 1.136 250 T HN 0.511 nan 8.240 nan 0.000 0.498 251 E N 1.565 121.810 120.200 0.076 0.000 2.383 251 E HA 0.481 4.830 4.350 -0.001 0.000 0.275 251 E C -1.085 175.593 176.600 0.130 0.000 0.918 251 E CA -1.199 55.263 56.400 0.104 0.000 0.764 251 E CB 1.829 31.602 29.700 0.122 0.000 1.252 251 E HN 0.510 nan 8.360 nan 0.000 0.449 252 R N 2.176 122.767 120.500 0.152 0.000 2.202 252 R HA 0.265 4.605 4.340 -0.001 0.000 0.334 252 R C -1.316 175.109 176.300 0.208 0.000 1.036 252 R CA -0.533 55.653 56.100 0.144 0.000 0.878 252 R CB 0.470 30.828 30.300 0.096 0.000 1.067 252 R HN 0.544 nan 8.270 nan 0.000 0.457 253 F N 6.842 126.828 119.950 0.059 0.000 2.424 253 F HA 0.313 4.839 4.527 -0.001 0.000 0.356 253 F C -0.248 175.555 175.800 0.005 0.000 1.110 253 F CA -1.077 56.960 58.000 0.062 0.000 1.161 253 F CB 0.657 39.681 39.000 0.040 0.000 1.115 253 F HN 0.379 nan 8.300 nan 0.000 0.507 254 I N 7.365 127.435 120.570 -0.832 0.000 2.311 254 I HA 0.176 4.346 4.170 -0.001 0.000 0.297 254 I C 0.890 176.401 176.117 -1.010 0.000 1.131 254 I CA 0.151 60.981 61.300 -0.783 0.000 1.289 254 I CB -0.709 36.918 38.000 -0.622 0.000 1.446 254 I HN 0.751 nan 8.210 nan 0.000 0.524 255 G N 4.956 113.377 108.800 -0.633 0.000 3.019 255 G HA2 0.418 4.378 3.960 -0.001 0.000 0.152 255 G HA3 0.418 4.378 3.960 -0.001 0.000 0.152 255 G C -0.426 174.368 174.900 -0.177 0.000 1.320 255 G CA -0.303 44.622 45.100 -0.293 0.000 1.013 255 G HN 0.528 nan 8.290 nan 0.000 0.593 256 S N -0.455 115.205 115.700 -0.067 0.000 2.452 256 S HA 0.646 5.115 4.470 -0.001 0.000 0.284 256 S C 0.383 174.939 174.600 -0.073 0.000 1.171 256 S CA 0.160 58.319 58.200 -0.068 0.000 1.064 256 S CB 0.627 63.810 63.200 -0.028 0.000 0.967 256 S HN 2.250 nan 8.310 nan 0.000 0.484 264 R N 1.436 121.978 120.500 0.071 0.000 2.490 264 R HA 0.368 4.708 4.340 -0.001 0.000 0.278 264 R C 0.249 176.586 176.300 0.063 0.000 1.069 264 R CA 0.129 56.272 56.100 0.071 0.000 1.080 264 R CB 1.061 31.390 30.300 0.048 0.000 1.030 264 R HN 0.572 nan 8.270 nan 0.000 0.491 265 Q N 1.464 121.302 119.800 0.064 0.000 2.435 265 Q HA 0.534 4.873 4.340 -0.001 0.000 0.282 265 Q C -2.846 173.171 176.000 0.027 0.000 1.020 265 Q CA -2.152 53.670 55.803 0.033 0.000 0.820 265 Q CB 2.743 31.487 28.738 0.011 0.000 1.436 265 Q HN 0.246 nan 8.270 nan 0.000 0.395 266 P HA 0.028 nan 4.420 nan 0.000 0.271 266 P C -0.558 176.735 177.300 -0.012 0.000 1.218 266 P CA 0.077 63.175 63.100 -0.004 0.000 0.780 266 P CB 0.831 32.523 31.700 -0.012 0.000 0.901 267 T N 3.351 117.892 114.554 -0.022 0.000 2.869 267 T HA 0.335 4.685 4.350 -0.001 0.000 0.295 267 T C 0.472 175.126 174.700 -0.077 0.000 0.987 267 T CA -0.154 61.929 62.100 -0.028 0.000 1.109 267 T CB 0.033 68.891 68.868 -0.016 0.000 0.932 267 T HN 0.195 nan 8.240 nan 0.000 0.518 268 L N 2.854 124.038 121.223 -0.064 0.000 2.360 268 L HA 0.489 4.829 4.340 -0.001 0.000 0.271 268 L C 0.089 176.909 176.870 -0.084 0.000 1.057 268 L CA -1.270 53.526 54.840 -0.073 0.000 0.803 268 L CB 0.748 42.771 42.059 -0.060 0.000 1.207 268 L HN 0.392 nan 8.230 nan 0.000 0.445 269 L N 3.080 124.262 121.223 -0.069 0.000 2.513 269 L HA 0.088 4.427 4.340 -0.001 0.000 0.272 269 L C -0.150 176.753 176.870 0.056 0.000 1.187 269 L CA 0.558 55.345 54.840 -0.088 0.000 0.895 269 L CB -0.759 41.311 42.059 0.019 0.000 1.147 269 L HN 0.464 nan 8.230 nan 0.000 0.483 270 F N 3.827 123.773 119.950 -0.007 0.000 3.093 270 F HA -0.288 4.238 4.527 -0.001 0.000 0.287 270 F C 1.356 177.224 175.800 0.113 0.000 0.882 270 F CA 0.945 58.984 58.000 0.066 0.000 1.063 270 F CB -2.269 36.782 39.000 0.086 0.000 1.097 270 F HN 0.871 nan 8.300 nan 0.000 0.604 271 N N -0.169 118.607 118.700 0.127 0.000 2.714 271 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 271 N C 1.071 176.520 175.510 -0.102 0.000 1.117 271 N CA 2.141 55.234 53.050 0.072 0.000 0.719 271 N CB -1.127 37.470 38.487 0.184 0.000 1.081 271 N HN 1.556 nan 8.380 nan 0.000 0.557 272 G N -2.366 106.368 108.800 -0.111 0.000 2.141 272 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.231 272 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.231 272 G C 0.223 174.859 174.900 -0.440 0.000 0.984 272 G CA 0.346 45.269 45.100 -0.295 0.000 0.660 272 G HN 0.507 nan 8.290 nan 0.000 0.525 273 Y N -0.058 120.303 120.300 0.101 0.000 2.696 273 Y HA 0.557 5.107 4.550 -0.000 0.000 0.260 273 Y C 2.294 178.159 175.900 -0.059 0.000 1.165 273 Y CA 0.446 58.561 58.100 0.025 0.000 1.189 273 Y CB 0.197 38.651 38.460 -0.010 0.000 1.180 273 Y HN 0.316 nan 8.280 nan 0.000 0.538 274 A N 0.312 123.207 122.820 0.125 0.000 1.892 274 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 274 A C 1.901 179.456 177.584 -0.048 0.000 1.188 274 A CA 2.350 54.441 52.037 0.091 0.000 0.631 274 A CB -0.395 18.761 19.000 0.259 0.000 0.822 274 A HN 0.388 nan 8.150 nan 0.000 0.447 275 D N -0.824 119.578 120.400 0.003 0.000 2.263 275 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 275 D C 1.900 178.183 176.300 -0.029 0.000 0.971 275 D CA 1.274 55.269 54.000 -0.009 0.000 0.867 275 D CB -0.171 40.639 40.800 0.017 0.000 0.929 275 D HN 0.690 nan 8.370 nan 0.000 0.492 276 Q N -0.485 119.297 119.800 -0.031 0.000 2.392 276 Q HA 0.083 4.422 4.340 -0.001 0.000 0.219 276 Q C 1.772 177.688 176.000 -0.141 0.000 0.895 276 Q CA 0.154 55.957 55.803 0.000 0.000 0.929 276 Q CB 1.268 30.087 28.738 0.135 0.000 1.077 276 Q HN 0.074 nan 8.270 nan 0.000 0.532 277 V N -0.505 119.134 119.914 -0.459 0.000 3.484 277 V HA 0.125 4.245 4.120 -0.001 0.000 0.252 277 V C 1.899 177.532 176.094 -0.769 0.000 1.282 277 V CA 0.927 62.702 62.300 -0.876 0.000 1.104 277 V CB 0.336 31.257 31.823 -1.502 0.000 0.868 277 V HN 0.244 nan 8.190 nan 0.000 0.457 278 A N 0.463 122.896 122.820 -0.646 0.000 1.940 278 A HA -0.342 3.977 4.320 -0.001 0.000 0.221 278 A C 2.487 179.942 177.584 -0.214 0.000 1.190 278 A CA 2.622 54.431 52.037 -0.380 0.000 0.647 278 A CB -0.947 17.991 19.000 -0.104 0.000 0.821 278 A HN 0.534 nan 8.150 nan 0.000 0.457 279 S N -0.343 115.226 115.700 -0.219 0.000 2.381 279 S HA -0.218 4.252 4.470 -0.001 0.000 0.230 279 S C 1.866 176.327 174.600 -0.232 0.000 1.052 279 S CA 1.871 59.969 58.200 -0.171 0.000 1.068 279 S CB -0.590 62.521 63.200 -0.147 0.000 0.918 279 S HN 0.527 nan 8.310 nan 0.000 0.448 280 L N -0.897 120.076 121.223 -0.416 0.000 2.265 280 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 280 L C 1.662 178.126 176.870 -0.677 0.000 1.117 280 L CA 1.240 55.715 54.840 -0.608 0.000 0.782 280 L CB -0.429 41.073 42.059 -0.929 0.000 0.914 280 L HN 0.473 nan 8.230 nan 0.000 0.441 281 Y N -2.025 118.221 120.300 -0.090 0.000 2.430 281 Y HA 0.221 4.770 4.550 -0.001 0.000 0.248 281 Y C 1.161 177.057 175.900 -0.007 0.000 1.108 281 Y CA -0.894 57.187 58.100 -0.032 0.000 1.264 281 Y CB 0.033 38.522 38.460 0.049 0.000 1.172 281 Y HN -0.087 nan 8.280 nan 0.000 0.520 282 R N 1.296 121.848 120.500 0.086 0.000 2.488 282 R HA 0.165 4.505 4.340 -0.001 0.000 0.317 282 R C 1.074 177.398 176.300 0.040 0.000 0.941 282 R CA 1.408 57.546 56.100 0.063 0.000 1.076 282 R CB -0.476 29.836 30.300 0.020 0.000 0.917 282 R HN 0.660 nan 8.270 nan 0.000 0.407 283 G N 3.292 112.121 108.800 0.048 0.000 2.176 283 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 283 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 283 G C -0.071 174.851 174.900 0.036 0.000 0.979 283 G CA -0.011 45.108 45.100 0.033 0.000 0.641 283 G HN 0.490 nan 8.290 nan 0.000 0.530 284 L N 0.408 121.661 121.223 0.050 0.000 2.334 284 L HA 0.662 5.002 4.340 -0.001 0.000 0.273 284 L C -0.675 176.221 176.870 0.043 0.000 1.013 284 L CA -1.113 53.756 54.840 0.048 0.000 0.816 284 L CB 1.767 43.857 42.059 0.052 0.000 1.278 284 L HN 0.037 nan 8.230 nan 0.000 0.431 285 D N 2.356 122.781 120.400 0.042 0.000 2.329 285 D HA 0.402 5.042 4.640 -0.001 0.000 0.232 285 D C -0.387 175.942 176.300 0.050 0.000 1.088 285 D CA -0.394 53.630 54.000 0.040 0.000 0.835 285 D CB 1.125 41.951 40.800 0.043 0.000 1.078 285 D HN 0.056 nan 8.370 nan 0.000 0.495 286 L N 0.000 121.234 121.223 0.019 0.000 2.949 286 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 286 L CA 0.000 54.875 54.840 0.058 0.000 0.813 286 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502