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 1lb9_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITY VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.719 174.700 0.032 0.000 1.109 5 T CA 0.000 62.134 62.100 0.056 0.000 1.349 5 T CB 0.000 68.895 68.868 0.045 0.000 0.612 6 V N 3.240 123.178 119.914 0.040 0.000 2.585 6 V HA 0.195 4.315 4.120 -0.001 0.000 0.296 6 V C 0.565 176.676 176.094 0.030 0.000 1.035 6 V CA -0.304 61.954 62.300 -0.070 0.000 1.084 6 V CB 1.044 32.653 31.823 -0.357 0.000 0.953 6 V HN 0.715 nan 8.190 nan 0.000 0.483 7 V N 6.581 126.485 119.914 -0.016 0.000 2.368 7 V HA 0.221 4.341 4.120 -0.001 0.000 0.266 7 V C 0.096 176.194 176.094 0.006 0.000 1.045 7 V CA -0.302 62.007 62.300 0.016 0.000 0.899 7 V CB 1.385 33.205 31.823 -0.005 0.000 1.006 7 V HN 0.631 nan 8.190 nan 0.000 0.470 8 V N 4.394 124.343 119.914 0.059 0.000 2.370 8 V HA 0.326 4.445 4.120 -0.001 0.000 0.279 8 V C 0.513 176.608 176.094 0.002 0.000 1.029 8 V CA -0.211 62.108 62.300 0.033 0.000 0.870 8 V CB 1.604 33.484 31.823 0.094 0.000 0.984 8 V HN 0.871 nan 8.190 nan 0.000 0.451 9 T N 3.976 118.510 114.554 -0.033 0.000 2.799 9 T HA 0.580 4.930 4.350 -0.001 0.000 0.286 9 T C -0.174 174.482 174.700 -0.073 0.000 0.973 9 T CA 0.085 62.154 62.100 -0.052 0.000 1.035 9 T CB 1.173 70.009 68.868 -0.053 0.000 0.932 9 T HN 0.944 nan 8.240 nan 0.000 0.469 10 T N 3.681 118.170 114.554 -0.108 0.000 2.681 10 T HA 0.691 5.041 4.350 -0.001 0.000 0.296 10 T C -1.600 172.990 174.700 -0.183 0.000 1.157 10 T CA -0.727 61.291 62.100 -0.135 0.000 1.025 10 T CB 1.215 69.996 68.868 -0.144 0.000 1.441 10 T HN 0.667 nan 8.240 nan 0.000 0.504 11 I N 1.476 121.923 120.570 -0.206 0.000 2.730 11 I HA 0.520 4.690 4.170 -0.001 0.000 0.298 11 I C -0.968 175.031 176.117 -0.197 0.000 1.089 11 I CA -1.349 59.805 61.300 -0.243 0.000 1.041 11 I CB 1.768 39.531 38.000 -0.395 0.000 1.235 11 I HN 0.591 nan 8.210 nan 0.000 0.423 12 L N 6.006 127.125 121.223 -0.174 0.000 2.448 12 L HA 0.249 4.588 4.340 -0.001 0.000 0.278 12 L C -0.631 176.195 176.870 -0.074 0.000 1.201 12 L CA 0.264 55.029 54.840 -0.124 0.000 1.036 12 L CB -0.345 41.656 42.059 -0.097 0.000 1.325 12 L HN 0.486 nan 8.230 nan 0.000 0.441 13 E N 1.524 121.701 120.200 -0.037 0.000 2.244 13 E HA 0.281 4.631 4.350 -0.001 0.000 0.260 13 E C -0.836 175.771 176.600 0.013 0.000 0.884 13 E CA -0.400 56.028 56.400 0.046 0.000 0.777 13 E CB 1.440 31.226 29.700 0.144 0.000 1.197 13 E HN 0.277 nan 8.360 nan 0.000 0.416 14 S N 5.881 121.518 115.700 -0.106 0.000 2.549 14 S HA 0.233 4.703 4.470 -0.001 0.000 0.279 14 S C -1.893 172.160 174.600 -0.911 0.000 1.321 14 S CA -0.791 57.184 58.200 -0.375 0.000 1.054 14 S CB 0.874 63.959 63.200 -0.192 0.000 0.899 14 S HN 0.518 nan 8.310 nan 0.000 0.497 15 P HA 0.232 nan 4.420 nan 0.000 0.262 15 P C -0.158 176.632 177.300 -0.850 0.000 1.651 15 P CA -0.180 62.313 63.100 -1.012 0.000 1.119 15 P CB -0.024 31.042 31.700 -1.056 0.000 1.552 16 Y N 0.139 120.195 120.300 -0.407 0.000 2.163 16 Y HA -0.011 4.539 4.550 -0.001 0.000 0.288 16 Y C 1.426 177.157 175.900 -0.281 0.000 1.136 16 Y CA 1.137 59.095 58.100 -0.237 0.000 1.147 16 Y CB -0.244 38.140 38.460 -0.126 0.000 0.987 16 Y HN -0.210 nan 8.280 nan 0.000 0.509 17 V N 1.177 121.020 119.914 -0.117 0.000 2.610 17 V HA 0.334 4.453 4.120 -0.001 0.000 0.298 17 V C -0.648 175.365 176.094 -0.134 0.000 1.067 17 V CA -0.913 61.290 62.300 -0.161 0.000 0.894 17 V CB 1.638 33.347 31.823 -0.190 0.000 1.015 17 V HN 0.079 nan 8.190 nan 0.000 0.432 18 M N 4.496 124.043 119.600 -0.089 0.000 2.658 18 M HA 0.674 5.154 4.480 -0.001 0.000 0.295 18 M C -0.932 175.422 176.300 0.090 0.000 1.248 18 M CA -0.849 54.439 55.300 -0.020 0.000 0.843 18 M CB 2.401 34.976 32.600 -0.041 0.000 1.749 18 M HN 0.322 nan 8.290 nan 0.000 0.464 19 M N 1.811 121.447 119.600 0.059 0.000 2.162 19 M HA 0.325 4.805 4.480 -0.001 0.000 0.356 19 M C -0.241 176.106 176.300 0.079 0.000 1.303 19 M CA 0.030 55.341 55.300 0.018 0.000 1.116 19 M CB 0.087 32.545 32.600 -0.235 0.000 1.632 19 M HN 0.533 nan 8.290 nan 0.000 0.469 20 K N 1.887 122.351 120.400 0.108 0.000 2.336 20 K HA 0.086 4.406 4.320 -0.001 0.000 0.262 20 K C 1.429 178.134 176.600 0.175 0.000 0.992 20 K CA 0.329 56.694 56.287 0.130 0.000 0.927 20 K CB 0.360 32.922 32.500 0.103 0.000 0.956 20 K HN 0.709 nan 8.250 nan 0.000 0.495 21 K N 1.884 122.362 120.400 0.129 0.000 2.097 21 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 21 K C 1.055 177.698 176.600 0.072 0.000 1.049 21 K CA 2.064 58.419 56.287 0.114 0.000 0.933 21 K CB -0.836 31.708 32.500 0.073 0.000 0.717 21 K HN 0.831 nan 8.250 nan 0.000 0.442 22 N N 0.543 119.266 118.700 0.038 0.000 2.376 22 N HA 0.010 4.749 4.740 -0.001 0.000 0.249 22 N C 0.874 176.338 175.510 -0.077 0.000 1.140 22 N CA 0.448 53.472 53.050 -0.043 0.000 0.870 22 N CB -0.575 37.898 38.487 -0.023 0.000 1.124 22 N HN 0.765 nan 8.380 nan 0.000 0.505 23 H N -0.381 118.670 119.070 -0.031 0.000 2.422 23 H HA 0.035 4.590 4.556 -0.001 0.000 0.298 23 H C 1.113 176.401 175.328 -0.067 0.000 1.098 23 H CA 1.276 57.282 56.048 -0.070 0.000 1.315 23 H CB 0.080 29.791 29.762 -0.085 0.000 1.382 23 H HN 0.059 nan 8.280 nan 0.000 0.523 24 E N 0.607 120.439 120.200 -0.614 0.000 2.265 24 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 24 E C 1.872 178.379 176.600 -0.154 0.000 0.996 24 E CA 1.034 57.227 56.400 -0.345 0.000 0.832 24 E CB -0.137 29.354 29.700 -0.349 0.000 0.756 24 E HN 0.702 nan 8.360 nan 0.000 0.491 25 M N -0.198 119.323 119.600 -0.130 0.000 2.558 25 M HA 0.078 4.558 4.480 -0.001 0.000 0.255 25 M C 0.626 176.894 176.300 -0.054 0.000 1.113 25 M CA 0.392 55.647 55.300 -0.075 0.000 1.097 25 M CB 0.314 32.878 32.600 -0.060 0.000 1.426 25 M HN -0.103 nan 8.290 nan 0.000 0.488 26 L N -0.551 120.639 121.223 -0.055 0.000 2.298 26 L HA 0.539 4.879 4.340 -0.001 0.000 0.268 26 L C -0.024 176.811 176.870 -0.058 0.000 1.010 26 L CA -0.949 53.861 54.840 -0.050 0.000 0.812 26 L CB 1.298 43.328 42.059 -0.049 0.000 1.331 26 L HN -0.063 nan 8.230 nan 0.000 0.450 27 E N -0.368 119.794 120.200 -0.064 0.000 2.416 27 E HA 0.510 4.860 4.350 -0.001 0.000 0.273 27 E C -0.105 176.448 176.600 -0.078 0.000 0.935 27 E CA -0.045 56.317 56.400 -0.064 0.000 0.784 27 E CB 2.057 31.733 29.700 -0.039 0.000 1.301 27 E HN 0.730 nan 8.360 nan 0.000 0.454 28 G N 2.248 111.010 108.800 -0.064 0.000 2.596 28 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.295 28 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.295 28 G C 0.664 175.535 174.900 -0.047 0.000 1.240 28 G CA 0.603 45.679 45.100 -0.040 0.000 0.985 28 G HN 0.543 nan 8.290 nan 0.000 0.555 29 N N 1.306 120.001 118.700 -0.008 0.000 2.331 29 N HA -0.006 4.734 4.740 -0.001 0.000 0.180 29 N C 1.898 177.421 175.510 0.022 0.000 1.019 29 N CA 1.352 54.446 53.050 0.073 0.000 0.881 29 N CB -0.237 38.260 38.487 0.016 0.000 0.972 29 N HN 0.552 nan 8.380 nan 0.000 0.435 30 E N 0.917 121.091 120.200 -0.044 0.000 2.333 30 E HA -0.077 4.273 4.350 -0.001 0.000 0.198 30 E C 1.662 178.203 176.600 -0.099 0.000 1.007 30 E CA 0.317 56.693 56.400 -0.039 0.000 0.845 30 E CB -0.073 29.607 29.700 -0.034 0.000 0.766 30 E HN 0.420 nan 8.360 nan 0.000 0.507 31 R N -0.428 119.906 120.500 -0.277 0.000 2.148 31 R HA -0.082 4.258 4.340 -0.001 0.000 0.227 31 R C 0.317 176.360 176.300 -0.428 0.000 1.103 31 R CA 0.835 56.669 56.100 -0.443 0.000 0.983 31 R CB 0.020 29.825 30.300 -0.825 0.000 0.874 31 R HN 0.135 nan 8.270 nan 0.000 0.451 32 Y N 0.122 120.437 120.300 0.026 0.000 2.534 32 Y HA 0.346 4.895 4.550 -0.001 0.000 0.329 32 Y C 0.155 176.062 175.900 0.012 0.000 1.154 32 Y CA -1.455 56.646 58.100 0.002 0.000 1.192 32 Y CB 1.055 39.504 38.460 -0.019 0.000 1.275 32 Y HN -0.008 nan 8.280 nan 0.000 0.491 33 E N -0.273 120.012 120.200 0.142 0.000 2.430 33 E HA 0.762 5.112 4.350 -0.001 0.000 0.279 33 E C -0.783 175.622 176.600 -0.325 0.000 1.003 33 E CA -1.057 55.363 56.400 0.034 0.000 0.801 33 E CB 2.390 32.202 29.700 0.186 0.000 1.313 33 E HN 0.980 nan 8.360 nan 0.000 0.459 34 G N 0.140 108.415 108.800 -0.876 0.000 2.361 34 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.331 34 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.331 34 G C -0.582 173.506 174.900 -1.353 0.000 1.324 34 G CA -0.300 43.784 45.100 -1.694 0.000 0.984 34 G HN 0.622 nan 8.290 nan 0.000 0.586 35 Y N -0.093 119.384 120.300 -1.372 0.000 2.128 35 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 35 Y C 2.921 178.741 175.900 -0.134 0.000 1.154 35 Y CA 3.060 60.889 58.100 -0.452 0.000 1.149 35 Y CB -0.365 38.083 38.460 -0.020 0.000 0.976 35 Y HN 0.538 nan 8.280 nan 0.000 0.505 36 C N -1.025 118.371 119.300 0.161 0.000 2.500 36 C HA 0.012 4.472 4.460 -0.001 0.000 0.273 36 C C 2.689 177.646 174.990 -0.055 0.000 1.428 36 C CA 0.555 59.615 59.018 0.070 0.000 1.766 36 C CB -1.147 26.654 27.740 0.102 0.000 1.817 36 C HN 0.479 nan 8.230 nan 0.000 0.543 37 V N 1.189 121.054 119.914 -0.082 0.000 2.323 37 V HA -0.151 3.969 4.120 -0.001 0.000 0.244 37 V C 2.116 178.219 176.094 0.015 0.000 1.041 37 V CA 2.069 64.364 62.300 -0.008 0.000 1.025 37 V CB -0.577 31.251 31.823 0.008 0.000 0.656 37 V HN 0.435 nan 8.190 nan 0.000 0.451 38 D N 0.082 120.482 120.400 0.001 0.000 2.117 38 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 38 D C 1.985 178.245 176.300 -0.067 0.000 0.987 38 D CA 1.057 55.075 54.000 0.031 0.000 0.829 38 D CB -0.284 40.587 40.800 0.119 0.000 0.961 38 D HN 0.311 nan 8.370 nan 0.000 0.460 39 L N 1.142 122.262 121.223 -0.171 0.000 2.046 39 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 39 L C 2.144 178.904 176.870 -0.183 0.000 1.077 39 L CA 1.693 56.398 54.840 -0.225 0.000 0.747 39 L CB -0.824 41.040 42.059 -0.326 0.000 0.896 39 L HN -0.030 nan 8.230 nan 0.000 0.432 40 A N -0.546 122.170 122.820 -0.173 0.000 1.902 40 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 40 A C 2.443 179.803 177.584 -0.374 0.000 1.181 40 A CA 1.880 53.752 52.037 -0.275 0.000 0.623 40 A CB -1.143 17.713 19.000 -0.239 0.000 0.818 40 A HN 0.575 nan 8.150 nan 0.000 0.443 41 A N -0.713 122.028 122.820 -0.131 0.000 1.930 41 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 41 A C 1.965 179.499 177.584 -0.082 0.000 1.175 41 A CA 1.560 53.589 52.037 -0.014 0.000 0.627 41 A CB -0.360 18.708 19.000 0.113 0.000 0.815 41 A HN 0.452 nan 8.150 nan 0.000 0.443 42 E N 0.022 120.182 120.200 -0.065 0.000 2.072 42 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 42 E C 2.040 178.643 176.600 0.005 0.000 0.985 42 E CA 0.872 57.275 56.400 0.005 0.000 0.801 42 E CB -0.310 29.389 29.700 -0.002 0.000 0.750 42 E HN 0.548 nan 8.360 nan 0.000 0.452 43 I N 1.006 121.506 120.570 -0.116 0.000 2.202 43 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 43 I C 2.417 178.353 176.117 -0.302 0.000 1.091 43 I CA 1.027 62.255 61.300 -0.120 0.000 1.368 43 I CB -1.383 36.559 38.000 -0.096 0.000 1.058 43 I HN -0.057 nan 8.210 nan 0.000 0.410 44 A N 0.621 123.065 122.820 -0.625 0.000 1.972 44 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 44 A C 2.464 179.660 177.584 -0.646 0.000 1.169 44 A CA 1.782 53.063 52.037 -1.260 0.000 0.635 44 A CB -0.517 17.871 19.000 -1.020 0.000 0.810 44 A HN 0.404 nan 8.150 nan 0.000 0.446 45 K N -1.131 119.077 120.400 -0.319 0.000 2.031 45 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 45 K C 1.642 178.092 176.600 -0.250 0.000 1.049 45 K CA 1.575 57.719 56.287 -0.238 0.000 0.939 45 K CB -0.258 32.118 32.500 -0.206 0.000 0.717 45 K HN 0.615 nan 8.250 nan 0.000 0.438 46 H N -1.424 117.563 119.070 -0.137 0.000 2.555 46 H HA 0.040 4.596 4.556 0.000 0.000 0.269 46 H C 1.215 176.509 175.328 -0.057 0.000 0.988 46 H CA 0.824 56.826 56.048 -0.077 0.000 1.178 46 H CB 0.223 29.952 29.762 -0.054 0.000 1.373 46 H HN 0.200 nan 8.280 nan 0.000 0.588 47 C N -0.915 118.377 119.300 -0.013 0.000 3.392 47 C HA 0.406 4.866 4.460 -0.001 0.000 0.301 47 C C 1.327 176.359 174.990 0.070 0.000 1.354 47 C CA 0.360 59.419 59.018 0.069 0.000 1.732 47 C CB -0.261 27.608 27.740 0.214 0.000 2.269 47 C HN 0.770 nan 8.230 nan 0.000 0.673 48 G N 2.345 111.105 108.800 -0.066 0.000 2.385 48 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.294 48 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.294 48 G C -0.500 174.468 174.900 0.113 0.000 1.070 48 G CA 0.602 45.695 45.100 -0.012 0.000 1.172 48 G HN 0.931 nan 8.290 nan 0.000 0.516 49 F N -2.000 117.982 119.950 0.053 0.000 2.654 49 F HA 0.861 5.388 4.527 0.001 0.000 0.308 49 F C -0.467 175.420 175.800 0.144 0.000 1.108 49 F CA -1.913 56.131 58.000 0.074 0.000 0.957 49 F CB 0.797 39.832 39.000 0.058 0.000 1.309 49 F HN 0.137 nan 8.300 nan 0.000 0.446 50 K N 1.331 122.006 120.400 0.459 0.000 2.087 50 K HA 0.739 5.059 4.320 -0.001 0.000 0.255 50 K C -1.381 175.548 176.600 0.548 0.000 0.988 50 K CA -0.294 56.200 56.287 0.345 0.000 0.915 50 K CB 1.611 34.197 32.500 0.143 0.000 1.043 50 K HN 0.876 nan 8.250 nan 0.000 0.457 51 Y N -1.884 118.553 120.300 0.229 0.000 2.638 51 Y HA 0.639 5.189 4.550 -0.001 0.000 0.335 51 Y C -0.893 175.077 175.900 0.118 0.000 1.155 51 Y CA -1.474 56.749 58.100 0.206 0.000 1.046 51 Y CB 1.473 40.139 38.460 0.342 0.000 1.303 51 Y HN 0.515 nan 8.280 nan 0.000 0.460 52 K N 2.744 123.244 120.400 0.166 0.000 2.463 52 K HA 0.573 4.892 4.320 -0.001 0.000 0.255 52 K C -1.771 174.937 176.600 0.179 0.000 0.942 52 K CA -0.579 55.754 56.287 0.077 0.000 0.814 52 K CB 1.210 33.740 32.500 0.051 0.000 1.122 52 K HN 0.885 nan 8.250 nan 0.000 0.425 53 L N 3.693 125.035 121.223 0.197 0.000 2.380 53 L HA 0.317 4.656 4.340 -0.001 0.000 0.273 53 L C 0.150 177.085 176.870 0.109 0.000 1.138 53 L CA -0.109 54.836 54.840 0.175 0.000 0.832 53 L CB 1.240 43.419 42.059 0.200 0.000 1.124 53 L HN 0.791 nan 8.230 nan 0.000 0.454 54 T N 0.734 115.298 114.554 0.017 0.000 2.916 54 T HA 0.533 4.883 4.350 -0.001 0.000 0.298 54 T C -0.470 174.180 174.700 -0.083 0.000 1.031 54 T CA -0.875 61.226 62.100 0.001 0.000 0.993 54 T CB 1.575 70.453 68.868 0.018 0.000 1.045 54 T HN 0.142 nan 8.240 nan 0.000 0.454 55 I N 3.069 123.584 120.570 -0.091 0.000 2.441 55 I HA 0.199 4.368 4.170 -0.001 0.000 0.287 55 I C 1.095 177.166 176.117 -0.078 0.000 1.049 55 I CA -0.984 60.239 61.300 -0.128 0.000 1.381 55 I CB 1.178 39.108 38.000 -0.117 0.000 1.409 55 I HN 0.666 nan 8.210 nan 0.000 0.523 56 V N 7.909 127.766 119.914 -0.095 0.000 2.475 56 V HA 0.049 4.169 4.120 -0.001 0.000 0.292 56 V C 1.670 177.735 176.094 -0.048 0.000 1.003 56 V CA 0.839 63.098 62.300 -0.067 0.000 1.120 56 V CB 0.616 32.385 31.823 -0.090 0.000 0.937 56 V HN 1.053 nan 8.190 nan 0.000 0.476 57 G N 5.586 114.373 108.800 -0.022 0.000 2.624 57 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.221 57 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.221 57 G C 0.934 175.826 174.900 -0.013 0.000 1.169 57 G CA 1.187 46.281 45.100 -0.011 0.000 0.771 57 G HN 1.044 nan 8.290 nan 0.000 0.598 58 D N -0.167 120.227 120.400 -0.010 0.000 2.340 58 D HA 0.232 4.872 4.640 -0.001 0.000 0.220 58 D C 1.668 177.952 176.300 -0.027 0.000 1.039 58 D CA 0.618 54.614 54.000 -0.007 0.000 0.866 58 D CB -0.798 40.009 40.800 0.012 0.000 0.913 58 D HN 0.691 nan 8.370 nan 0.000 0.523 59 G N 0.402 109.168 108.800 -0.057 0.000 2.283 59 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.280 59 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.280 59 G C -0.010 174.809 174.900 -0.135 0.000 1.029 59 G CA 0.630 45.669 45.100 -0.101 0.000 0.840 59 G HN 0.510 nan 8.290 nan 0.000 0.505 60 K N -2.008 118.321 120.400 -0.119 0.000 2.350 60 K HA 0.604 4.923 4.320 -0.001 0.000 0.241 60 K C 0.609 177.116 176.600 -0.155 0.000 0.994 60 K CA -1.107 55.123 56.287 -0.096 0.000 0.839 60 K CB 1.210 33.729 32.500 0.031 0.000 1.244 60 K HN 0.002 nan 8.250 nan 0.000 0.443 61 Y N 0.310 120.637 120.300 0.045 0.000 2.153 61 Y HA 0.112 4.661 4.550 -0.001 0.000 0.289 61 Y C 1.112 177.067 175.900 0.091 0.000 1.119 61 Y CA 0.988 59.116 58.100 0.046 0.000 1.116 61 Y CB 0.535 39.020 38.460 0.042 0.000 1.004 61 Y HN 0.750 nan 8.280 nan 0.000 0.501 62 G N -0.574 108.416 108.800 0.316 0.000 1.956 62 G HA2 0.474 4.433 3.960 -0.001 0.000 0.189 62 G HA3 0.474 4.433 3.960 -0.001 0.000 0.189 62 G C -1.709 173.450 174.900 0.431 0.000 1.568 62 G CA -0.396 44.909 45.100 0.342 0.000 1.002 62 G HN 0.409 nan 8.290 nan 0.000 0.653 63 A N 2.429 125.464 122.820 0.358 0.000 2.469 63 A HA 0.966 5.286 4.320 -0.001 0.000 0.299 63 A C -0.193 177.257 177.584 -0.223 0.000 1.098 63 A CA -0.901 51.230 52.037 0.158 0.000 0.737 63 A CB 1.884 20.928 19.000 0.074 0.000 1.312 63 A HN 1.046 nan 8.150 nan 0.000 0.414 64 R N 1.492 121.567 120.500 -0.709 0.000 2.343 64 R HA 0.249 4.588 4.340 -0.001 0.000 0.320 64 R C -1.113 174.896 176.300 -0.486 0.000 0.956 64 R CA -0.507 54.940 56.100 -1.088 0.000 0.836 64 R CB 0.860 30.094 30.300 -1.776 0.000 1.151 64 R HN 0.867 nan 8.270 nan 0.000 0.450 65 D N 3.472 123.673 120.400 -0.331 0.000 2.458 65 D HA -0.015 4.624 4.640 -0.001 0.000 0.243 65 D C 0.749 176.946 176.300 -0.172 0.000 1.146 65 D CA 0.346 54.237 54.000 -0.183 0.000 0.877 65 D CB 1.562 42.291 40.800 -0.117 0.000 1.176 65 D HN 0.711 nan 8.370 nan 0.000 0.461 66 A N 4.541 127.290 122.820 -0.120 0.000 1.972 66 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 66 A C 1.585 179.129 177.584 -0.067 0.000 1.169 66 A CA 1.298 53.281 52.037 -0.090 0.000 0.635 66 A CB 0.054 19.016 19.000 -0.063 0.000 0.810 66 A HN 0.650 nan 8.150 nan 0.000 0.446 67 D N -0.935 119.429 120.400 -0.059 0.000 2.320 67 D HA -0.067 4.572 4.640 -0.001 0.000 0.228 67 D C 2.219 178.494 176.300 -0.041 0.000 0.978 67 D CA 2.025 56.000 54.000 -0.042 0.000 0.905 67 D CB -0.882 39.898 40.800 -0.033 0.000 1.051 67 D HN 0.556 nan 8.370 nan 0.000 0.471 68 T N -1.042 113.483 114.554 -0.048 0.000 3.085 68 T HA -0.046 4.303 4.350 -0.001 0.000 0.263 68 T C 1.126 175.800 174.700 -0.044 0.000 1.127 68 T CA 0.693 62.769 62.100 -0.040 0.000 1.103 68 T CB 0.074 68.918 68.868 -0.039 0.000 0.921 68 T HN -0.139 nan 8.240 nan 0.000 0.510 69 K N 0.215 120.565 120.400 -0.082 0.000 3.088 69 K HA -0.119 4.200 4.320 -0.001 0.000 0.273 69 K C -0.449 176.085 176.600 -0.111 0.000 1.111 69 K CA 0.383 56.604 56.287 -0.111 0.000 0.803 69 K CB -2.505 29.976 32.500 -0.032 0.000 1.226 69 K HN 0.762 nan 8.250 nan 0.000 0.485 70 I N 0.025 120.535 120.570 -0.101 0.000 2.488 70 I HA 0.282 4.452 4.170 -0.001 0.000 0.299 70 I C 0.422 176.501 176.117 -0.063 0.000 0.984 70 I CA -0.800 60.516 61.300 0.027 0.000 1.250 70 I CB 0.833 38.850 38.000 0.029 0.000 1.389 70 I HN 0.031 nan 8.210 nan 0.000 0.488 71 W N 5.063 126.529 121.300 0.277 0.000 2.417 71 W HA 0.286 4.945 4.660 -0.000 0.000 0.317 71 W C 0.269 176.916 176.519 0.214 0.000 1.121 71 W CA -0.155 57.300 57.345 0.184 0.000 1.208 71 W CB 1.003 30.493 29.460 0.050 0.000 1.253 71 W HN 0.515 nan 8.180 nan 0.000 0.533 72 N N 1.376 120.297 118.700 0.369 0.000 2.906 72 N HA 0.775 5.515 4.740 -0.001 0.000 0.327 72 N C 0.596 176.240 175.510 0.223 0.000 1.344 72 N CA 0.075 53.272 53.050 0.246 0.000 0.823 72 N CB -0.032 38.540 38.487 0.142 0.000 1.351 72 N HN 0.690 nan 8.380 nan 0.000 0.604 73 G N -0.463 108.417 108.800 0.134 0.000 2.598 73 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.269 73 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.269 73 G C 0.754 175.691 174.900 0.063 0.000 1.289 73 G CA 0.740 45.889 45.100 0.080 0.000 0.926 73 G HN 0.693 nan 8.290 nan 0.000 0.567 74 M N -0.731 118.882 119.600 0.020 0.000 2.149 74 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 74 M C 2.785 179.070 176.300 -0.024 0.000 1.064 74 M CA 2.004 57.298 55.300 -0.010 0.000 1.102 74 M CB -0.547 32.037 32.600 -0.025 0.000 1.369 74 M HN 0.366 nan 8.290 nan 0.000 0.408 75 V N 0.207 120.121 119.914 0.001 0.000 2.343 75 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 75 V C 2.560 178.565 176.094 -0.148 0.000 1.051 75 V CA 2.196 64.420 62.300 -0.127 0.000 1.036 75 V CB -1.620 30.123 31.823 -0.134 0.000 0.654 75 V HN 0.637 nan 8.190 nan 0.000 0.451 76 G N -0.727 108.107 108.800 0.058 0.000 2.418 76 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 76 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 76 G C 1.463 176.409 174.900 0.077 0.000 1.158 76 G CA 0.734 45.915 45.100 0.136 0.000 0.771 76 G HN 0.559 nan 8.290 nan 0.000 0.545 77 E N -0.151 120.084 120.200 0.060 0.000 2.204 77 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 77 E C 2.499 179.076 176.600 -0.038 0.000 0.990 77 E CA 0.289 56.713 56.400 0.040 0.000 0.821 77 E CB -0.080 29.630 29.700 0.016 0.000 0.750 77 E HN 0.419 nan 8.360 nan 0.000 0.477 78 L N -0.006 121.144 121.223 -0.121 0.000 2.049 78 L HA -0.120 4.219 4.340 -0.001 0.000 0.203 78 L C 2.453 179.184 176.870 -0.232 0.000 1.074 78 L CA 0.538 55.273 54.840 -0.176 0.000 0.749 78 L CB -0.432 41.487 42.059 -0.233 0.000 0.907 78 L HN 0.017 nan 8.230 nan 0.000 0.439 79 V N -0.733 118.958 119.914 -0.371 0.000 2.324 79 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 79 V C 1.777 177.591 176.094 -0.466 0.000 1.060 79 V CA 1.841 63.823 62.300 -0.529 0.000 1.042 79 V CB -0.717 30.598 31.823 -0.847 0.000 0.650 79 V HN 0.371 nan 8.190 nan 0.000 0.450 80 Y N 0.407 120.692 120.300 -0.025 0.000 2.495 80 Y HA 0.475 5.025 4.550 -0.001 0.000 0.293 80 Y C 1.732 177.621 175.900 -0.019 0.000 1.186 80 Y CA -0.195 57.901 58.100 -0.006 0.000 1.266 80 Y CB -0.534 37.937 38.460 0.019 0.000 1.101 80 Y HN 0.314 nan 8.280 nan 0.000 0.517 81 G N 0.560 109.375 108.800 0.026 0.000 2.246 81 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.273 81 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.273 81 G C 1.170 176.079 174.900 0.015 0.000 1.055 81 G CA 0.388 45.491 45.100 0.005 0.000 0.851 81 G HN 0.251 nan 8.290 nan 0.000 0.500 82 K N -0.762 119.652 120.400 0.022 0.000 2.334 82 K HA 0.539 4.859 4.320 -0.001 0.000 0.195 82 K C 1.191 177.787 176.600 -0.007 0.000 1.045 82 K CA 1.136 57.434 56.287 0.019 0.000 1.004 82 K CB 0.699 33.224 32.500 0.040 0.000 0.837 82 K HN 1.026 nan 8.250 nan 0.000 0.510 83 A N 0.793 123.596 122.820 -0.028 0.000 2.454 83 A HA 0.458 4.778 4.320 -0.001 0.000 0.302 83 A C -0.323 177.216 177.584 -0.074 0.000 1.079 83 A CA -0.603 51.407 52.037 -0.046 0.000 0.731 83 A CB 1.216 20.188 19.000 -0.048 0.000 1.299 83 A HN -0.059 nan 8.150 nan 0.000 0.413 84 D N 0.101 120.448 120.400 -0.088 0.000 2.327 84 D HA 0.186 4.825 4.640 -0.001 0.000 0.205 84 D C 0.113 176.326 176.300 -0.144 0.000 0.989 84 D CA 1.158 55.084 54.000 -0.122 0.000 0.873 84 D CB 0.725 41.437 40.800 -0.148 0.000 0.955 84 D HN 0.486 nan 8.370 nan 0.000 0.515 85 I N -0.345 120.149 120.570 -0.127 0.000 2.842 85 I HA 0.415 4.585 4.170 -0.001 0.000 0.297 85 I C -2.044 174.019 176.117 -0.091 0.000 1.380 85 I CA -0.826 60.400 61.300 -0.123 0.000 1.018 85 I CB 2.162 40.079 38.000 -0.137 0.000 1.311 85 I HN -0.213 nan 8.210 nan 0.000 0.439 86 A N 7.836 130.605 122.820 -0.086 0.000 2.287 86 A HA 0.767 5.087 4.320 -0.001 0.000 0.317 86 A C -0.994 176.579 177.584 -0.019 0.000 1.220 86 A CA -0.412 51.592 52.037 -0.055 0.000 0.835 86 A CB 0.573 19.538 19.000 -0.059 0.000 1.180 86 A HN 0.562 nan 8.150 nan 0.000 0.500 87 I N 2.749 123.301 120.570 -0.029 0.000 2.502 87 I HA 0.581 4.751 4.170 -0.001 0.000 0.276 87 I C 0.253 176.349 176.117 -0.034 0.000 1.057 87 I CA 0.123 61.401 61.300 -0.037 0.000 1.163 87 I CB 1.018 38.968 38.000 -0.083 0.000 1.288 87 I HN 0.800 nan 8.210 nan 0.000 0.479 88 A N 7.559 130.396 122.820 0.028 0.000 2.511 88 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 88 A C -2.761 174.824 177.584 0.002 0.000 1.098 88 A CA -0.837 51.192 52.037 -0.013 0.000 0.643 88 A CB 1.182 20.152 19.000 -0.051 0.000 1.302 88 A HN 0.317 nan 8.150 nan 0.000 0.446 89 P HA 0.263 nan 4.420 nan 0.000 0.226 89 P C -0.739 176.105 177.300 -0.761 0.000 1.783 89 P CA 0.157 62.598 63.100 -1.098 0.000 0.980 89 P CB -0.459 30.077 31.700 -1.940 0.000 1.967 90 L N 1.987 123.117 121.223 -0.157 0.000 2.278 90 L HA 0.272 4.611 4.340 -0.001 0.000 0.287 90 L C 0.162 177.082 176.870 0.084 0.000 1.072 90 L CA 0.222 55.102 54.840 0.067 0.000 0.819 90 L CB 0.479 42.700 42.059 0.271 0.000 1.176 90 L HN -0.029 nan 8.230 nan 0.000 0.435 91 T N 6.229 120.792 114.554 0.015 0.000 2.916 91 T HA 0.273 4.623 4.350 -0.001 0.000 0.303 91 T C 0.498 175.034 174.700 -0.274 0.000 1.025 91 T CA 0.094 62.168 62.100 -0.043 0.000 1.142 91 T CB 0.072 68.898 68.868 -0.070 0.000 0.947 91 T HN 0.411 nan 8.240 nan 0.000 0.544 92 I N 4.324 124.586 120.570 -0.513 0.000 2.363 92 I HA 0.240 4.410 4.170 -0.001 0.000 0.292 92 I C 1.052 176.894 176.117 -0.459 0.000 1.075 92 I CA -0.259 60.465 61.300 -0.961 0.000 1.333 92 I CB 0.074 37.562 38.000 -0.854 0.000 1.415 92 I HN 0.732 nan 8.210 nan 0.000 0.502 93 T N 1.399 115.777 114.554 -0.293 0.000 2.916 93 T HA 0.285 4.635 4.350 -0.001 0.000 0.292 93 T C 0.700 175.435 174.700 0.058 0.000 1.064 93 T CA -0.620 61.448 62.100 -0.053 0.000 1.011 93 T CB 1.497 70.384 68.868 0.032 0.000 1.152 93 T HN 0.452 nan 8.240 nan 0.000 0.510 94 Y N 1.849 122.151 120.300 0.003 0.000 2.053 94 Y HA -0.190 4.359 4.550 -0.001 0.000 0.277 94 Y C 2.639 178.593 175.900 0.091 0.000 1.159 94 Y CA 2.972 61.094 58.100 0.037 0.000 1.125 94 Y CB -0.642 37.833 38.460 0.026 0.000 0.969 94 Y HN 0.542 nan 8.280 nan 0.000 0.492 95 V N -0.869 119.269 119.914 0.374 0.000 2.392 95 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 95 V C 2.153 178.418 176.094 0.285 0.000 1.059 95 V CA 2.221 64.745 62.300 0.373 0.000 1.051 95 V CB -0.885 31.189 31.823 0.418 0.000 0.658 95 V HN 0.348 nan 8.190 nan 0.000 0.455 96 R N 0.383 121.010 120.500 0.211 0.000 2.073 96 R HA -0.097 4.242 4.340 -0.001 0.000 0.229 96 R C 2.423 178.727 176.300 0.005 0.000 1.120 96 R CA 1.555 57.676 56.100 0.034 0.000 0.967 96 R CB -0.385 30.060 30.300 0.242 0.000 0.862 96 R HN 0.632 nan 8.270 nan 0.000 0.436 97 E N 1.446 121.718 120.200 0.120 0.000 2.204 97 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 97 E C 1.286 177.820 176.600 -0.111 0.000 0.990 97 E CA 1.293 57.727 56.400 0.057 0.000 0.821 97 E CB 0.092 29.791 29.700 -0.001 0.000 0.750 97 E HN 0.345 nan 8.360 nan 0.000 0.477 98 E N -0.584 119.536 120.200 -0.134 0.000 2.204 98 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 98 E C 1.880 178.407 176.600 -0.123 0.000 0.989 98 E CA 1.408 57.738 56.400 -0.117 0.000 0.824 98 E CB 0.195 29.884 29.700 -0.020 0.000 0.756 98 E HN 0.421 nan 8.360 nan 0.000 0.477 99 V N -1.507 118.276 119.914 -0.218 0.000 3.570 99 V HA 0.253 4.373 4.120 -0.001 0.000 0.257 99 V C 0.881 176.761 176.094 -0.355 0.000 1.272 99 V CA -0.250 61.865 62.300 -0.308 0.000 1.079 99 V CB -0.233 31.280 31.823 -0.517 0.000 0.829 99 V HN 0.141 nan 8.190 nan 0.000 0.454 100 I N -2.543 117.798 120.570 -0.381 0.000 3.145 100 I HA 0.739 4.909 4.170 -0.001 0.000 0.313 100 I C -1.435 174.450 176.117 -0.386 0.000 1.122 100 I CA -0.826 60.225 61.300 -0.415 0.000 0.987 100 I CB 2.188 39.856 38.000 -0.553 0.000 1.236 100 I HN -0.173 nan 8.210 nan 0.000 0.453 101 D N 1.617 121.783 120.400 -0.389 0.000 2.217 101 D HA 0.574 5.213 4.640 -0.001 0.000 0.248 101 D C -1.338 174.719 176.300 -0.405 0.000 1.008 101 D CA 0.215 54.050 54.000 -0.275 0.000 0.914 101 D CB 2.104 42.810 40.800 -0.157 0.000 1.182 101 D HN 0.295 nan 8.370 nan 0.000 0.451 102 F N 0.221 120.136 119.950 -0.057 0.000 2.551 102 F HA 0.246 4.773 4.527 -0.001 0.000 0.316 102 F C 0.942 176.737 175.800 -0.008 0.000 1.089 102 F CA -0.770 57.214 58.000 -0.027 0.000 0.915 102 F CB 1.651 40.631 39.000 -0.033 0.000 1.186 102 F HN 0.142 nan 8.300 nan 0.000 0.456 103 S N 1.813 117.664 115.700 0.251 0.000 2.661 103 S HA 0.508 4.977 4.470 -0.001 0.000 0.265 103 S C -0.251 174.435 174.600 0.144 0.000 1.225 103 S CA -1.047 57.248 58.200 0.158 0.000 0.986 103 S CB 0.692 63.986 63.200 0.157 0.000 1.008 103 S HN 0.367 nan 8.310 nan 0.000 0.565 104 K N 1.705 122.160 120.400 0.092 0.000 2.276 104 K HA 0.318 4.637 4.320 -0.001 0.000 0.259 104 K C -2.395 174.241 176.600 0.060 0.000 1.001 104 K CA -2.074 54.241 56.287 0.047 0.000 0.927 104 K CB -0.583 31.935 32.500 0.030 0.000 0.969 104 K HN 0.522 nan 8.250 nan 0.000 0.490 105 P HA -0.052 nan 4.420 nan 0.000 0.266 105 P C 0.110 177.416 177.300 0.010 0.000 1.195 105 P CA 0.175 63.225 63.100 -0.083 0.000 0.768 105 P CB 0.132 31.716 31.700 -0.193 0.000 0.838 106 F N 0.983 120.975 119.950 0.070 0.000 2.695 106 F HA 0.525 5.052 4.527 0.000 0.000 0.303 106 F C 0.474 176.342 175.800 0.114 0.000 1.091 106 F CA -0.508 57.558 58.000 0.111 0.000 1.300 106 F CB 0.237 39.344 39.000 0.177 0.000 1.071 106 F HN 0.129 nan 8.300 nan 0.000 0.578 107 M N 0.634 120.015 119.600 -0.364 0.000 2.373 107 M HA 0.444 4.923 4.480 -0.001 0.000 0.290 107 M C -1.579 174.435 176.300 -0.477 0.000 1.143 107 M CA -0.216 54.898 55.300 -0.310 0.000 0.949 107 M CB 2.013 34.460 32.600 -0.256 0.000 1.756 107 M HN -0.078 nan 8.290 nan 0.000 0.494 108 S N 4.800 120.285 115.700 -0.358 0.000 2.651 108 S HA 0.939 5.408 4.470 -0.001 0.000 0.291 108 S C -1.042 173.313 174.600 -0.408 0.000 1.141 108 S CA -0.777 57.200 58.200 -0.372 0.000 1.027 108 S CB 1.638 64.696 63.200 -0.236 0.000 1.043 108 S HN 0.617 nan 8.310 nan 0.000 0.530 109 L N -1.362 119.620 121.223 -0.402 0.000 3.119 109 L HA 1.000 5.340 4.340 -0.001 0.000 0.283 109 L C -0.501 176.193 176.870 -0.294 0.000 1.028 109 L CA -0.748 53.886 54.840 -0.342 0.000 0.975 109 L CB 0.770 42.573 42.059 -0.427 0.000 1.543 109 L HN 0.859 nan 8.230 nan 0.000 0.390 110 G N -0.410 108.243 108.800 -0.245 0.000 2.466 110 G HA2 0.514 4.473 3.960 -0.001 0.000 0.291 110 G HA3 0.514 4.473 3.960 -0.001 0.000 0.291 110 G C -1.346 173.409 174.900 -0.241 0.000 1.460 110 G CA -0.796 44.144 45.100 -0.266 0.000 0.791 110 G HN 0.704 nan 8.290 nan 0.000 0.505 111 I N 1.717 122.091 120.570 -0.327 0.000 2.752 111 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 111 I C 0.951 176.956 176.117 -0.187 0.000 1.197 111 I CA 0.704 61.839 61.300 -0.275 0.000 1.432 111 I CB 0.545 38.288 38.000 -0.428 0.000 1.359 111 I HN 0.615 nan 8.210 nan 0.000 0.571 112 S N 6.353 121.988 115.700 -0.108 0.000 2.685 112 S HA 0.732 5.202 4.470 -0.001 0.000 0.282 112 S C -0.742 173.836 174.600 -0.036 0.000 1.159 112 S CA -1.021 57.145 58.200 -0.058 0.000 0.833 112 S CB 1.849 65.029 63.200 -0.033 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.425 121.988 120.570 -0.011 0.000 2.377 113 I HA 0.425 4.595 4.170 -0.001 0.000 0.293 113 I C -0.385 175.745 176.117 0.021 0.000 0.987 113 I CA -0.521 60.775 61.300 -0.008 0.000 1.185 113 I CB 1.737 39.729 38.000 -0.014 0.000 1.341 113 I HN 0.616 nan 8.210 nan 0.000 0.455 114 M N 8.427 128.054 119.600 0.045 0.000 2.227 114 M HA 0.638 5.118 4.480 -0.001 0.000 0.335 114 M C -1.184 175.168 176.300 0.087 0.000 1.053 114 M CA -0.536 54.821 55.300 0.094 0.000 0.973 114 M CB 1.442 34.147 32.600 0.175 0.000 1.623 114 M HN 0.624 nan 8.290 nan 0.000 0.434 115 I N 1.015 121.628 120.570 0.073 0.000 2.934 115 I HA 0.576 4.746 4.170 -0.001 0.000 0.306 115 I C -1.222 174.938 176.117 0.071 0.000 1.110 115 I CA -1.121 60.217 61.300 0.063 0.000 1.019 115 I CB 2.080 40.101 38.000 0.034 0.000 1.227 115 I HN 0.714 nan 8.210 nan 0.000 0.434 116 K N 3.646 124.089 120.400 0.073 0.000 2.276 116 K HA 0.275 4.595 4.320 -0.001 0.000 0.283 116 K C -0.379 176.250 176.600 0.048 0.000 1.044 116 K CA -0.474 55.852 56.287 0.065 0.000 0.944 116 K CB 0.812 33.353 32.500 0.069 0.000 1.012 116 K HN 0.596 nan 8.250 nan 0.000 0.472 117 K N 2.308 122.733 120.400 0.042 0.000 2.511 117 K HA -0.062 4.258 4.320 -0.001 0.000 0.280 117 K C 0.755 177.373 176.600 0.030 0.000 1.008 117 K CA 1.198 57.506 56.287 0.034 0.000 1.050 117 K CB 0.397 32.916 32.500 0.031 0.000 0.889 117 K HN 1.025 nan 8.250 nan 0.000 0.484 118 G N 2.246 111.061 108.800 0.025 0.000 2.391 118 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.204 118 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.204 118 G C 0.178 175.090 174.900 0.020 0.000 1.012 118 G CA -0.319 44.794 45.100 0.021 0.000 0.651 118 G HN 0.553 nan 8.290 nan 0.000 0.494 119 T N 4.746 119.314 114.554 0.024 0.000 2.831 119 T HA 0.425 4.775 4.350 -0.001 0.000 0.291 119 T C -1.667 173.039 174.700 0.010 0.000 0.981 119 T CA 0.490 62.602 62.100 0.020 0.000 1.174 119 T CB 1.446 70.330 68.868 0.025 0.000 0.929 119 T HN 0.295 nan 8.240 nan 0.000 0.532 120 P HA 0.270 nan 4.420 nan 0.000 0.226 120 P C -0.885 176.407 177.300 -0.013 0.000 1.783 120 P CA -0.098 63.001 63.100 -0.003 0.000 0.980 120 P CB -0.216 31.483 31.700 -0.002 0.000 1.967 121 I N 1.509 122.070 120.570 -0.015 0.000 2.534 121 I HA 0.219 4.388 4.170 -0.001 0.000 0.288 121 I C 0.865 176.969 176.117 -0.022 0.000 1.077 121 I CA -0.574 60.707 61.300 -0.031 0.000 1.051 121 I CB 2.331 40.301 38.000 -0.049 0.000 1.234 121 I HN 0.091 nan 8.210 nan 0.000 0.425 122 E N 3.051 123.237 120.200 -0.023 0.000 2.572 122 E HA 0.154 4.504 4.350 -0.001 0.000 0.220 122 E C 0.029 176.623 176.600 -0.010 0.000 0.945 122 E CA 0.017 56.411 56.400 -0.011 0.000 1.070 122 E CB 1.095 30.790 29.700 -0.007 0.000 1.090 122 E HN 0.701 nan 8.360 nan 0.000 0.506 123 S N -1.269 114.418 115.700 -0.021 0.000 2.661 123 S HA 0.573 5.043 4.470 -0.001 0.000 0.268 123 S C 0.645 175.234 174.600 -0.019 0.000 1.162 123 S CA -0.359 57.837 58.200 -0.006 0.000 0.817 123 S CB 1.048 64.251 63.200 0.005 0.000 1.141 123 S HN -0.038 nan 8.310 nan 0.000 0.477 124 A N 0.614 123.459 122.820 0.041 0.000 1.898 124 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 124 A C 1.936 179.526 177.584 0.010 0.000 1.181 124 A CA 1.864 53.946 52.037 0.075 0.000 0.620 124 A CB -1.246 17.949 19.000 0.325 0.000 0.819 124 A HN 0.946 nan 8.150 nan 0.000 0.442 125 E N -0.183 120.023 120.200 0.010 0.000 2.085 125 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 125 E C 1.282 177.849 176.600 -0.054 0.000 0.994 125 E CA 1.455 57.839 56.400 -0.026 0.000 0.801 125 E CB -0.131 29.550 29.700 -0.030 0.000 0.743 125 E HN 0.534 nan 8.360 nan 0.000 0.453 126 D N 0.275 120.638 120.400 -0.062 0.000 2.104 126 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 126 D C 1.918 178.141 176.300 -0.128 0.000 0.994 126 D CA 0.634 54.588 54.000 -0.077 0.000 0.830 126 D CB -0.241 40.519 40.800 -0.066 0.000 0.959 126 D HN 0.159 nan 8.370 nan 0.000 0.452 127 L N 1.100 122.195 121.223 -0.213 0.000 2.012 127 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 127 L C 2.497 179.159 176.870 -0.347 0.000 1.073 127 L CA 1.669 56.253 54.840 -0.426 0.000 0.748 127 L CB -1.110 40.481 42.059 -0.779 0.000 0.891 127 L HN 0.075 nan 8.230 nan 0.000 0.431 128 S N -1.494 114.084 115.700 -0.203 0.000 2.419 128 S HA -0.194 4.276 4.470 -0.001 0.000 0.233 128 S C 1.825 176.401 174.600 -0.040 0.000 1.016 128 S CA 0.919 59.090 58.200 -0.049 0.000 0.974 128 S CB -0.462 62.753 63.200 0.026 0.000 0.786 128 S HN 0.457 nan 8.310 nan 0.000 0.492 129 K N 0.865 121.230 120.400 -0.058 0.000 2.459 129 K HA 0.098 4.417 4.320 -0.001 0.000 0.193 129 K C 0.577 177.148 176.600 -0.048 0.000 1.030 129 K CA 0.326 56.588 56.287 -0.042 0.000 1.026 129 K CB 0.073 32.550 32.500 -0.038 0.000 0.809 129 K HN 0.723 nan 8.250 nan 0.000 0.504 130 Q N -1.601 118.158 119.800 -0.070 0.000 2.605 130 Q HA 0.263 4.603 4.340 -0.001 0.000 0.296 130 Q C 0.317 176.255 176.000 -0.105 0.000 1.056 130 Q CA -0.809 54.955 55.803 -0.066 0.000 0.778 130 Q CB 1.261 29.968 28.738 -0.051 0.000 1.497 130 Q HN -0.038 nan 8.270 nan 0.000 0.443 131 T N -4.472 110.032 114.554 -0.083 0.000 2.993 131 T HA 0.156 4.506 4.350 -0.001 0.000 0.260 131 T C 1.078 175.765 174.700 -0.023 0.000 0.939 131 T CA 0.503 62.536 62.100 -0.113 0.000 0.886 131 T CB 0.025 68.858 68.868 -0.057 0.000 1.209 131 T HN 0.499 nan 8.240 nan 0.000 0.518 132 E N 2.010 122.208 120.200 -0.005 0.000 2.097 132 E HA 0.001 4.350 4.350 -0.001 0.000 0.196 132 E C 0.213 176.839 176.600 0.042 0.000 1.000 132 E CA 1.032 57.443 56.400 0.019 0.000 0.804 132 E CB -0.451 29.256 29.700 0.012 0.000 0.740 132 E HN 0.726 nan 8.360 nan 0.000 0.454 133 I N 1.278 121.873 120.570 0.042 0.000 2.291 133 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 133 I C 0.077 176.276 176.117 0.137 0.000 1.050 133 I CA -0.723 60.622 61.300 0.075 0.000 1.245 133 I CB 1.115 39.140 38.000 0.042 0.000 1.405 133 I HN 0.086 nan 8.210 nan 0.000 0.478 134 A N 7.144 130.068 122.820 0.173 0.000 2.366 134 A HA 0.576 4.895 4.320 -0.001 0.000 0.249 134 A C -0.800 176.879 177.584 0.158 0.000 1.084 134 A CA 0.194 52.363 52.037 0.221 0.000 0.794 134 A CB 0.297 19.461 19.000 0.273 0.000 1.034 134 A HN 0.712 nan 8.150 nan 0.000 0.491 135 Y N -2.369 117.933 120.300 0.003 0.000 2.558 135 Y HA 0.722 5.272 4.550 -0.001 0.000 0.333 135 Y C -0.058 175.777 175.900 -0.108 0.000 1.125 135 Y CA -0.557 57.366 58.100 -0.294 0.000 1.039 135 Y CB 0.606 38.942 38.460 -0.207 0.000 1.331 135 Y HN 1.155 nan 8.280 nan 0.000 0.456 136 G N 0.112 108.883 108.800 -0.048 0.000 2.706 136 G HA2 0.675 4.634 3.960 -0.001 0.000 0.307 136 G HA3 0.675 4.634 3.960 -0.001 0.000 0.307 136 G C -1.224 173.792 174.900 0.194 0.000 1.307 136 G CA -0.376 44.698 45.100 -0.043 0.000 0.790 136 G HN 1.286 nan 8.290 nan 0.000 0.503 137 T N -2.674 112.067 114.554 0.310 0.000 2.778 137 T HA 0.654 5.004 4.350 -0.001 0.000 0.293 137 T C -0.682 174.397 174.700 0.633 0.000 1.144 137 T CA -0.618 61.740 62.100 0.431 0.000 1.010 137 T CB 1.445 70.546 68.868 0.390 0.000 1.325 137 T HN 0.898 nan 8.240 nan 0.000 0.515 138 L N 1.431 122.963 121.223 0.515 0.000 2.483 138 L HA 0.304 4.644 4.340 -0.001 0.000 0.275 138 L C 1.228 178.315 176.870 0.362 0.000 1.220 138 L CA 0.434 55.533 54.840 0.431 0.000 0.833 138 L CB 0.163 42.413 42.059 0.318 0.000 1.102 138 L HN 0.856 nan 8.230 nan 0.000 0.490 139 D N 0.514 121.068 120.400 0.256 0.000 2.378 139 D HA 0.025 4.665 4.640 -0.001 0.000 0.227 139 D C -0.273 176.032 176.300 0.007 0.000 1.012 139 D CA 0.988 55.036 54.000 0.080 0.000 0.905 139 D CB 0.081 40.921 40.800 0.067 0.000 0.895 139 D HN 0.563 nan 8.370 nan 0.000 0.532 140 S N -2.692 113.055 115.700 0.078 0.000 2.597 140 S HA 0.632 5.101 4.470 -0.001 0.000 0.274 140 S C -0.146 174.505 174.600 0.085 0.000 1.132 140 S CA -0.156 58.076 58.200 0.053 0.000 0.835 140 S CB 1.449 64.672 63.200 0.038 0.000 1.092 140 S HN 0.400 nan 8.310 nan 0.000 0.457 141 G N 1.105 109.943 108.800 0.063 0.000 2.373 141 G HA2 0.234 4.193 3.960 -0.001 0.000 0.634 141 G HA3 0.234 4.193 3.960 -0.001 0.000 0.634 141 G C 0.530 175.460 174.900 0.050 0.000 1.267 141 G CA 0.456 45.593 45.100 0.062 0.000 1.008 141 G HN 1.859 nan 8.290 nan 0.000 0.497 142 S N -1.182 114.536 115.700 0.030 0.000 2.353 142 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 142 S C 2.553 177.177 174.600 0.040 0.000 1.035 142 S CA 3.086 61.293 58.200 0.010 0.000 1.025 142 S CB -0.745 62.432 63.200 -0.038 0.000 0.902 142 S HN 1.134 nan 8.310 nan 0.000 0.440 143 T N 1.943 116.530 114.554 0.054 0.000 2.652 143 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 143 T C 1.894 176.780 174.700 0.311 0.000 1.039 143 T CA 1.817 63.995 62.100 0.130 0.000 1.153 143 T CB -0.415 68.526 68.868 0.121 0.000 0.863 143 T HN 0.515 nan 8.240 nan 0.000 0.428 144 K N 0.686 121.244 120.400 0.263 0.000 2.032 144 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 144 K C 2.268 178.925 176.600 0.095 0.000 1.048 144 K CA 1.344 57.804 56.287 0.288 0.000 0.927 144 K CB -0.010 32.615 32.500 0.209 0.000 0.712 144 K HN 0.144 nan 8.250 nan 0.000 0.441 145 E N 0.219 120.429 120.200 0.016 0.000 2.153 145 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 145 E C 1.727 178.251 176.600 -0.127 0.000 0.988 145 E CA 0.810 57.150 56.400 -0.101 0.000 0.811 145 E CB -0.351 29.316 29.700 -0.055 0.000 0.746 145 E HN 0.367 nan 8.360 nan 0.000 0.466 146 F N 0.712 120.545 119.950 -0.196 0.000 2.095 146 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 146 F C 1.981 177.543 175.800 -0.396 0.000 1.104 146 F CA 1.393 59.199 58.000 -0.324 0.000 1.232 146 F CB -0.456 38.277 39.000 -0.445 0.000 0.987 146 F HN -0.094 nan 8.300 nan 0.000 0.475 147 F N 0.362 120.174 119.950 -0.230 0.000 2.146 147 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 147 F C 2.722 178.093 175.800 -0.714 0.000 1.096 147 F CA 1.609 59.434 58.000 -0.291 0.000 1.275 147 F CB -0.802 38.301 39.000 0.170 0.000 1.008 147 F HN -0.138 nan 8.300 nan 0.000 0.480 148 R N 1.037 120.888 120.500 -1.082 0.000 2.127 148 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 148 R C 2.301 178.182 176.300 -0.698 0.000 1.134 148 R CA 1.730 56.869 56.100 -1.603 0.000 0.975 148 R CB -0.176 29.409 30.300 -1.193 0.000 0.865 148 R HN 0.280 nan 8.270 nan 0.000 0.447 149 R N 0.277 120.490 120.500 -0.479 0.000 2.334 149 R HA 0.128 4.467 4.340 -0.001 0.000 0.212 149 R C 0.863 176.992 176.300 -0.284 0.000 0.897 149 R CA 0.530 56.448 56.100 -0.303 0.000 1.056 149 R CB -0.345 29.811 30.300 -0.241 0.000 1.046 149 R HN 0.238 nan 8.270 nan 0.000 0.513 150 S N 0.348 115.814 115.700 -0.390 0.000 2.558 150 S HA 0.385 4.855 4.470 -0.001 0.000 0.288 150 S C 1.270 175.789 174.600 -0.135 0.000 1.318 150 S CA 0.724 58.714 58.200 -0.350 0.000 1.056 150 S CB 0.969 63.888 63.200 -0.468 0.000 0.853 150 S HN 0.715 nan 8.310 nan 0.000 0.505 151 K N 4.337 124.680 120.400 -0.094 0.000 2.358 151 K HA 0.344 4.664 4.320 -0.001 0.000 0.200 151 K C 0.461 177.049 176.600 -0.020 0.000 1.030 151 K CA -0.049 56.215 56.287 -0.039 0.000 1.097 151 K CB -0.060 32.415 32.500 -0.041 0.000 0.862 151 K HN 0.706 nan 8.250 nan 0.000 0.534 152 I N 1.563 122.125 120.570 -0.013 0.000 2.529 152 I HA 0.242 4.412 4.170 -0.001 0.000 0.284 152 I C 1.961 178.043 176.117 -0.057 0.000 1.082 152 I CA -0.186 61.085 61.300 -0.048 0.000 1.406 152 I CB 0.698 38.653 38.000 -0.075 0.000 1.405 152 I HN 0.277 nan 8.210 nan 0.000 0.548 153 A N 6.911 129.682 122.820 -0.082 0.000 1.849 153 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 153 A C 2.230 179.786 177.584 -0.047 0.000 1.202 153 A CA 2.190 54.198 52.037 -0.047 0.000 0.629 153 A CB -0.929 18.038 19.000 -0.055 0.000 0.834 153 A HN 0.603 nan 8.150 nan 0.000 0.447 154 V N -0.819 118.993 119.914 -0.169 0.000 2.278 154 V HA -0.317 3.803 4.120 -0.001 0.000 0.251 154 V C 2.414 178.547 176.094 0.066 0.000 1.062 154 V CA 2.483 64.693 62.300 -0.150 0.000 1.038 154 V CB -1.183 30.424 31.823 -0.361 0.000 0.646 154 V HN 0.549 nan 8.190 nan 0.000 0.447 155 F N 0.482 120.535 119.950 0.172 0.000 2.259 155 F HA -0.048 4.479 4.527 -0.001 0.000 0.298 155 F C 2.199 178.210 175.800 0.351 0.000 1.088 155 F CA 1.186 59.366 58.000 0.301 0.000 1.358 155 F CB -1.044 37.978 39.000 0.036 0.000 1.040 155 F HN 0.272 nan 8.300 nan 0.000 0.505 156 D N 0.425 121.036 120.400 0.351 0.000 2.144 156 D HA -0.181 4.459 4.640 -0.001 0.000 0.200 156 D C 2.213 178.720 176.300 0.345 0.000 0.978 156 D CA 1.207 55.400 54.000 0.321 0.000 0.833 156 D CB -0.085 40.822 40.800 0.179 0.000 0.961 156 D HN 0.182 nan 8.370 nan 0.000 0.470 157 K N -0.567 119.992 120.400 0.265 0.000 2.097 157 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 157 K C 2.143 178.927 176.600 0.307 0.000 1.050 157 K CA 0.866 57.288 56.287 0.225 0.000 0.938 157 K CB -0.057 32.533 32.500 0.149 0.000 0.718 157 K HN 0.188 nan 8.250 nan 0.000 0.442 158 M N -0.260 119.587 119.600 0.412 0.000 2.117 158 M HA -0.190 4.290 4.480 -0.001 0.000 0.262 158 M C 2.051 178.619 176.300 0.447 0.000 1.065 158 M CA 1.565 57.166 55.300 0.501 0.000 1.114 158 M CB -0.431 32.500 32.600 0.552 0.000 1.361 158 M HN 0.414 nan 8.290 nan 0.000 0.408 159 W N 1.207 122.686 121.300 0.299 0.000 2.354 159 W HA -0.198 4.462 4.660 -0.001 0.000 0.315 159 W C 1.670 178.279 176.519 0.150 0.000 1.206 159 W CA 1.845 59.322 57.345 0.221 0.000 1.290 159 W CB -0.444 29.184 29.460 0.279 0.000 1.152 159 W HN 0.147 nan 8.180 nan 0.000 0.489 160 T N 0.441 114.994 114.554 -0.001 0.000 2.803 160 T HA -0.318 4.032 4.350 -0.001 0.000 0.269 160 T C 1.267 175.862 174.700 -0.176 0.000 1.052 160 T CA 1.957 63.962 62.100 -0.158 0.000 1.136 160 T CB -0.795 68.093 68.868 0.034 0.000 0.864 160 T HN 0.427 nan 8.240 nan 0.000 0.467 161 Y N 1.363 121.568 120.300 -0.158 0.000 2.220 161 Y HA 0.073 4.622 4.550 -0.001 0.000 0.291 161 Y C 2.182 177.891 175.900 -0.319 0.000 1.129 161 Y CA 0.991 58.978 58.100 -0.188 0.000 1.161 161 Y CB -0.402 37.984 38.460 -0.123 0.000 0.997 161 Y HN 0.096 nan 8.280 nan 0.000 0.522 162 M N 0.839 119.980 119.600 -0.766 0.000 2.175 162 M HA -0.127 4.353 4.480 -0.001 0.000 0.264 162 M C 2.259 178.175 176.300 -0.640 0.000 1.063 162 M CA 1.955 56.711 55.300 -0.907 0.000 1.119 162 M CB -0.384 31.897 32.600 -0.532 0.000 1.377 162 M HN 0.320 nan 8.290 nan 0.000 0.415 163 R N -0.509 119.588 120.500 -0.671 0.000 2.280 163 R HA 0.020 4.360 4.340 -0.001 0.000 0.207 163 R C 0.748 176.871 176.300 -0.296 0.000 1.043 163 R CA 1.297 57.096 56.100 -0.503 0.000 1.006 163 R CB -0.171 29.554 30.300 -0.957 0.000 0.885 163 R HN 0.134 nan 8.270 nan 0.000 0.467 164 S N -0.267 115.221 115.700 -0.354 0.000 2.733 164 S HA 0.331 4.800 4.470 -0.001 0.000 0.247 164 S C 0.229 174.669 174.600 -0.268 0.000 1.043 164 S CA -0.124 57.931 58.200 -0.243 0.000 1.066 164 S CB 1.197 64.281 63.200 -0.193 0.000 1.045 164 S HN 0.494 nan 8.310 nan 0.000 0.586 165 A N 2.209 124.760 122.820 -0.449 0.000 2.483 165 A HA 0.472 4.792 4.320 -0.001 0.000 0.238 165 A C 0.168 177.603 177.584 -0.249 0.000 1.070 165 A CA 0.387 52.152 52.037 -0.454 0.000 0.770 165 A CB 0.272 18.757 19.000 -0.858 0.000 1.008 165 A HN 0.213 nan 8.150 nan 0.000 0.497 166 E N 1.726 121.832 120.200 -0.156 0.000 2.308 166 E HA 0.425 4.775 4.350 -0.001 0.000 0.275 166 E C -2.430 174.135 176.600 -0.059 0.000 0.890 166 E CA -1.271 55.074 56.400 -0.092 0.000 0.754 166 E CB 1.358 31.019 29.700 -0.064 0.000 1.207 166 E HN 0.740 nan 8.360 nan 0.000 0.426 167 P HA 0.088 nan 4.420 nan 0.000 0.272 167 P C 0.096 177.346 177.300 -0.084 0.000 1.240 167 P CA -0.404 62.663 63.100 -0.056 0.000 0.791 167 P CB 0.639 32.311 31.700 -0.045 0.000 0.978 168 S N -0.211 115.451 115.700 -0.064 0.000 2.593 168 S HA -0.011 4.459 4.470 -0.001 0.000 0.300 168 S C 1.183 175.704 174.600 -0.131 0.000 1.267 168 S CA -0.171 57.990 58.200 -0.065 0.000 1.065 168 S CB -0.212 63.018 63.200 0.049 0.000 0.807 168 S HN 0.357 nan 8.310 nan 0.000 0.499 169 V N 3.647 123.378 119.914 -0.304 0.000 3.647 169 V HA 0.429 4.549 4.120 -0.001 0.000 0.279 169 V C 0.229 176.169 176.094 -0.257 0.000 1.314 169 V CA -0.144 61.999 62.300 -0.261 0.000 1.125 169 V CB -1.174 30.407 31.823 -0.403 0.000 0.907 169 V HN 0.642 nan 8.190 nan 0.000 0.434 170 F N 1.509 121.495 119.950 0.059 0.000 2.375 170 F HA 0.683 5.209 4.527 -0.001 0.000 0.333 170 F C 0.266 176.103 175.800 0.063 0.000 1.104 170 F CA -0.693 57.369 58.000 0.103 0.000 1.149 170 F CB 1.736 40.782 39.000 0.076 0.000 1.190 170 F HN 0.038 nan 8.300 nan 0.000 0.533 171 V N 0.419 120.509 119.914 0.293 0.000 2.823 171 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 171 V C 0.239 176.423 176.094 0.150 0.000 1.072 171 V CA -1.149 61.229 62.300 0.131 0.000 0.937 171 V CB 1.981 33.804 31.823 -0.001 0.000 1.013 171 V HN 0.706 nan 8.190 nan 0.000 0.430 172 R N 1.270 121.823 120.500 0.089 0.000 2.115 172 R HA 0.171 4.510 4.340 -0.001 0.000 0.226 172 R C 1.072 177.431 176.300 0.098 0.000 1.100 172 R CA 1.454 57.606 56.100 0.087 0.000 0.980 172 R CB -0.112 30.221 30.300 0.055 0.000 0.875 172 R HN 1.089 nan 8.270 nan 0.000 0.445 173 T N -5.839 108.765 114.554 0.084 0.000 2.883 173 T HA 0.252 4.602 4.350 -0.001 0.000 0.296 173 T C 0.856 175.622 174.700 0.109 0.000 1.117 173 T CA -0.759 61.402 62.100 0.103 0.000 1.006 173 T CB 1.819 70.732 68.868 0.074 0.000 1.191 173 T HN -0.138 nan 8.240 nan 0.000 0.508 174 T N 1.250 115.905 114.554 0.168 0.000 2.746 174 T HA -0.024 4.326 4.350 -0.001 0.000 0.267 174 T C 2.393 177.157 174.700 0.107 0.000 1.039 174 T CA 1.710 63.944 62.100 0.223 0.000 1.142 174 T CB -0.852 68.174 68.868 0.262 0.000 0.866 174 T HN 0.847 nan 8.240 nan 0.000 0.444 175 A N 1.569 124.440 122.820 0.084 0.000 1.917 175 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 175 A C 2.198 179.772 177.584 -0.018 0.000 1.182 175 A CA 2.194 54.260 52.037 0.047 0.000 0.633 175 A CB -0.660 18.368 19.000 0.047 0.000 0.819 175 A HN 0.500 nan 8.150 nan 0.000 0.448 176 E N 0.093 120.265 120.200 -0.046 0.000 2.077 176 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 176 E C 1.969 178.434 176.600 -0.225 0.000 0.989 176 E CA 1.684 58.022 56.400 -0.103 0.000 0.800 176 E CB -0.906 28.746 29.700 -0.079 0.000 0.746 176 E HN 0.390 nan 8.360 nan 0.000 0.452 177 G N 0.252 108.805 108.800 -0.412 0.000 2.459 177 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 177 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 177 G C 1.753 176.379 174.900 -0.456 0.000 1.183 177 G CA 1.227 45.741 45.100 -0.976 0.000 0.776 177 G HN 0.257 nan 8.290 nan 0.000 0.552 178 V N 1.696 121.504 119.914 -0.177 0.000 2.255 178 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 178 V C 3.370 179.475 176.094 0.018 0.000 1.051 178 V CA 2.204 64.529 62.300 0.042 0.000 1.018 178 V CB -1.045 30.834 31.823 0.094 0.000 0.641 178 V HN 0.492 nan 8.190 nan 0.000 0.445 179 A N -0.130 122.676 122.820 -0.024 0.000 1.908 179 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 179 A C 2.396 179.958 177.584 -0.036 0.000 1.181 179 A CA 2.264 54.288 52.037 -0.022 0.000 0.627 179 A CB -0.628 18.352 19.000 -0.034 0.000 0.818 179 A HN 0.506 nan 8.150 nan 0.000 0.445 180 R N -0.470 119.971 120.500 -0.097 0.000 2.083 180 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 180 R C 1.959 178.269 176.300 0.017 0.000 1.137 180 R CA 1.876 57.881 56.100 -0.158 0.000 0.951 180 R CB -0.479 29.555 30.300 -0.443 0.000 0.851 180 R HN 0.304 nan 8.270 nan 0.000 0.434 181 V N 0.874 120.894 119.914 0.177 0.000 2.287 181 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 181 V C 2.439 178.615 176.094 0.138 0.000 1.053 181 V CA 2.115 64.572 62.300 0.262 0.000 1.027 181 V CB -0.524 31.446 31.823 0.245 0.000 0.646 181 V HN 0.390 nan 8.190 nan 0.000 0.447 182 R N -0.015 120.536 120.500 0.086 0.000 2.096 182 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 182 R C 1.636 177.960 176.300 0.040 0.000 1.127 182 R CA 0.911 57.045 56.100 0.057 0.000 0.968 182 R CB -0.075 30.249 30.300 0.041 0.000 0.861 182 R HN 0.341 nan 8.270 nan 0.000 0.440 183 K N -0.420 119.995 120.400 0.025 0.000 2.440 183 K HA 0.194 4.514 4.320 -0.001 0.000 0.206 183 K C 0.432 177.040 176.600 0.013 0.000 1.025 183 K CA 0.193 56.487 56.287 0.012 0.000 1.135 183 K CB 1.373 33.869 32.500 -0.008 0.000 0.856 183 K HN -0.069 nan 8.250 nan 0.000 0.502 184 S N 0.724 116.447 115.700 0.038 0.000 2.568 184 S HA 0.105 4.574 4.470 -0.001 0.000 0.232 184 S C -0.022 174.615 174.600 0.062 0.000 0.975 184 S CA -0.286 57.944 58.200 0.049 0.000 0.949 184 S CB 0.050 63.303 63.200 0.089 0.000 0.829 184 S HN 0.260 nan 8.310 nan 0.000 0.479 185 K N 0.892 121.322 120.400 0.051 0.000 3.077 185 K HA -0.216 4.104 4.320 -0.001 0.000 0.264 185 K C 0.770 177.402 176.600 0.054 0.000 1.008 185 K CA 0.330 56.644 56.287 0.046 0.000 0.740 185 K CB -2.189 30.331 32.500 0.034 0.000 1.273 185 K HN 0.608 nan 8.250 nan 0.000 0.477 186 G N -0.116 108.726 108.800 0.070 0.000 2.143 186 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.248 186 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.248 186 G C 0.584 175.531 174.900 0.079 0.000 0.991 186 G CA 0.604 45.745 45.100 0.068 0.000 0.689 186 G HN 0.273 nan 8.290 nan 0.000 0.522 187 K N -1.129 119.336 120.400 0.107 0.000 2.358 187 K HA 0.263 4.583 4.320 -0.001 0.000 0.197 187 K C 0.004 176.726 176.600 0.202 0.000 1.025 187 K CA -0.130 56.230 56.287 0.122 0.000 1.104 187 K CB 0.693 33.255 32.500 0.102 0.000 0.855 187 K HN 0.520 nan 8.250 nan 0.000 0.531 188 Y N 0.596 120.935 120.300 0.065 0.000 2.406 188 Y HA 0.516 5.065 4.550 -0.001 0.000 0.340 188 Y C -1.349 174.622 175.900 0.119 0.000 0.975 188 Y CA -1.404 56.751 58.100 0.090 0.000 1.056 188 Y CB 1.701 40.198 38.460 0.062 0.000 1.210 188 Y HN -0.019 nan 8.280 nan 0.000 0.448 189 A N 5.055 127.592 122.820 -0.472 0.000 2.365 189 A HA 0.626 4.946 4.320 -0.001 0.000 0.318 189 A C -2.419 174.895 177.584 -0.450 0.000 1.091 189 A CA -0.563 51.315 52.037 -0.266 0.000 0.763 189 A CB 0.813 19.737 19.000 -0.128 0.000 1.248 189 A HN 0.683 nan 8.150 nan 0.000 0.442 190 Y N 2.068 122.231 120.300 -0.229 0.000 2.364 190 Y HA 0.624 5.173 4.550 -0.001 0.000 0.340 190 Y C -1.080 174.838 175.900 0.029 0.000 0.975 190 Y CA -1.290 56.769 58.100 -0.068 0.000 1.089 190 Y CB 1.386 39.945 38.460 0.164 0.000 1.192 190 Y HN 0.568 nan 8.280 nan 0.000 0.454 191 L N 8.095 129.113 121.223 -0.342 0.000 2.257 191 L HA 0.583 4.923 4.340 -0.001 0.000 0.290 191 L C -0.536 175.977 176.870 -0.594 0.000 1.044 191 L CA -0.403 54.264 54.840 -0.288 0.000 0.810 191 L CB 0.624 42.670 42.059 -0.022 0.000 1.193 191 L HN 0.696 nan 8.230 nan 0.000 0.425 192 L N -0.004 120.979 121.223 -0.399 0.000 2.630 192 L HA 0.578 4.918 4.340 -0.001 0.000 0.258 192 L C -0.946 175.860 176.870 -0.106 0.000 1.072 192 L CA -1.118 53.545 54.840 -0.296 0.000 0.885 192 L CB 1.843 43.722 42.059 -0.300 0.000 1.502 192 L HN 0.399 nan 8.230 nan 0.000 0.406 193 E N 0.942 121.120 120.200 -0.037 0.000 2.465 193 E HA 0.020 4.369 4.350 -0.001 0.000 0.260 193 E C 0.929 177.547 176.600 0.030 0.000 0.980 193 E CA 0.508 56.897 56.400 -0.018 0.000 0.927 193 E CB 1.083 30.803 29.700 0.035 0.000 0.934 193 E HN 0.743 nan 8.360 nan 0.000 0.459 194 S N 2.321 118.012 115.700 -0.015 0.000 2.387 194 S HA -0.263 4.206 4.470 -0.001 0.000 0.230 194 S C 1.962 176.625 174.600 0.105 0.000 1.035 194 S CA 1.841 60.054 58.200 0.021 0.000 1.014 194 S CB -0.839 62.337 63.200 -0.039 0.000 0.836 194 S HN 0.720 nan 8.310 nan 0.000 0.466 195 T N 0.297 114.925 114.554 0.124 0.000 2.684 195 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 195 T C 1.741 176.749 174.700 0.513 0.000 1.036 195 T CA 1.607 63.876 62.100 0.281 0.000 1.148 195 T CB -0.603 68.482 68.868 0.363 0.000 0.863 195 T HN 0.386 nan 8.240 nan 0.000 0.436 196 M N 2.336 122.178 119.600 0.404 0.000 2.156 196 M HA 0.106 4.586 4.480 -0.001 0.000 0.264 196 M C 1.977 178.479 176.300 0.336 0.000 1.067 196 M CA 1.421 56.952 55.300 0.385 0.000 1.131 196 M CB -1.057 31.729 32.600 0.309 0.000 1.368 196 M HN 0.202 nan 8.290 nan 0.000 0.416 197 N N 0.837 119.690 118.700 0.255 0.000 2.069 197 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 197 N C 1.488 177.127 175.510 0.215 0.000 1.031 197 N CA 2.094 55.265 53.050 0.201 0.000 0.852 197 N CB -0.335 38.232 38.487 0.133 0.000 1.018 197 N HN 0.749 nan 8.380 nan 0.000 0.423 198 E N -1.770 118.591 120.200 0.270 0.000 2.274 198 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 198 E C 1.696 178.509 176.600 0.355 0.000 0.996 198 E CA 0.613 57.190 56.400 0.293 0.000 0.840 198 E CB -0.577 29.293 29.700 0.282 0.000 0.772 198 E HN 0.522 nan 8.360 nan 0.000 0.491 199 Y N 2.158 122.631 120.300 0.288 0.000 2.184 199 Y HA -0.097 4.453 4.550 -0.001 0.000 0.290 199 Y C 2.137 178.008 175.900 -0.048 0.000 1.129 199 Y CA 1.097 59.171 58.100 -0.044 0.000 1.144 199 Y CB -0.074 38.200 38.460 -0.309 0.000 0.995 199 Y HN -0.076 nan 8.280 nan 0.000 0.513 200 I N 0.974 121.518 120.570 -0.044 0.000 2.335 200 I HA -0.292 3.878 4.170 -0.001 0.000 0.251 200 I C 2.326 178.383 176.117 -0.100 0.000 1.129 200 I CA 1.730 62.969 61.300 -0.101 0.000 1.402 200 I CB -1.419 36.620 38.000 0.066 0.000 1.069 200 I HN 0.432 nan 8.210 nan 0.000 0.424 201 E N 0.627 120.816 120.200 -0.019 0.000 2.265 201 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 201 E C 1.213 177.798 176.600 -0.025 0.000 0.996 201 E CA 0.822 57.232 56.400 0.016 0.000 0.832 201 E CB 0.267 30.021 29.700 0.089 0.000 0.756 201 E HN 0.433 nan 8.360 nan 0.000 0.491 202 Q N 0.296 120.018 119.800 -0.130 0.000 2.188 202 Q HA 0.170 4.510 4.340 -0.001 0.000 0.212 202 Q C -0.317 175.548 176.000 -0.226 0.000 0.846 202 Q CA 0.079 55.798 55.803 -0.141 0.000 0.989 202 Q CB 0.804 29.439 28.738 -0.172 0.000 1.114 202 Q HN 0.040 nan 8.270 nan 0.000 0.488 203 R N 0.644 120.997 120.500 -0.245 0.000 2.664 203 R HA 0.534 4.874 4.340 -0.001 0.000 0.286 203 R C 0.223 176.462 176.300 -0.101 0.000 0.967 203 R CA -0.396 55.572 56.100 -0.220 0.000 0.933 203 R CB 0.727 30.851 30.300 -0.294 0.000 1.146 203 R HN -0.011 nan 8.270 nan 0.000 0.468 204 K N 2.747 123.107 120.400 -0.067 0.000 2.319 204 K HA 0.164 4.484 4.320 -0.001 0.000 0.265 204 K C -1.533 175.054 176.600 -0.023 0.000 1.000 204 K CA -0.931 55.337 56.287 -0.031 0.000 0.943 204 K CB -0.546 31.943 32.500 -0.018 0.000 0.950 204 K HN 0.484 nan 8.250 nan 0.000 0.485 205 P HA 0.129 nan 4.420 nan 0.000 0.258 205 P C -0.732 176.569 177.300 0.001 0.000 1.403 205 P CA -0.090 63.009 63.100 -0.001 0.000 0.826 205 P CB -1.222 30.482 31.700 0.006 0.000 1.414 206 c N 1.221 119.817 118.600 -0.007 0.000 4.028 206 c HA -0.123 4.447 4.570 -0.001 0.000 0.300 206 c C 1.120 175.219 174.090 0.014 0.000 1.399 206 c CA 1.019 57.348 56.329 0.001 0.000 2.051 206 c CB -3.037 39.476 42.510 0.005 0.000 1.318 206 c HN 0.531 nan 8.230 nan 0.000 0.696 207 D N -0.595 119.816 120.400 0.019 0.000 2.395 207 D HA 0.158 4.798 4.640 -0.001 0.000 0.213 207 D C 0.660 176.983 176.300 0.039 0.000 1.110 207 D CA 0.772 54.789 54.000 0.028 0.000 0.835 207 D CB 0.001 40.817 40.800 0.027 0.000 0.965 207 D HN 0.699 nan 8.370 nan 0.000 0.505 208 T N -2.791 111.788 114.554 0.042 0.000 2.938 208 T HA 0.710 5.060 4.350 -0.001 0.000 0.285 208 T C -0.199 174.535 174.700 0.057 0.000 1.028 208 T CA -0.961 61.174 62.100 0.058 0.000 1.005 208 T CB 2.422 71.333 68.868 0.072 0.000 1.157 208 T HN 0.099 nan 8.240 nan 0.000 0.550 209 M N 0.871 120.511 119.600 0.065 0.000 2.471 209 M HA 0.441 4.920 4.480 -0.001 0.000 0.284 209 M C -1.941 174.400 176.300 0.067 0.000 1.203 209 M CA -0.733 54.605 55.300 0.064 0.000 0.915 209 M CB 2.292 34.922 32.600 0.050 0.000 1.734 209 M HN 0.910 nan 8.290 nan 0.000 0.485 210 K N 3.773 124.215 120.400 0.071 0.000 2.211 210 K HA 0.692 5.011 4.320 -0.001 0.000 0.275 210 K C -1.456 175.171 176.600 0.044 0.000 1.024 210 K CA -0.589 55.737 56.287 0.064 0.000 0.887 210 K CB 1.154 33.701 32.500 0.080 0.000 1.084 210 K HN 0.549 nan 8.250 nan 0.000 0.463 211 V N 0.211 120.143 119.914 0.030 0.000 2.876 211 V HA 0.896 5.016 4.120 -0.001 0.000 0.312 211 V C 0.041 176.143 176.094 0.013 0.000 1.085 211 V CA -0.043 62.269 62.300 0.019 0.000 0.945 211 V CB 0.850 32.680 31.823 0.012 0.000 1.017 211 V HN 1.094 nan 8.190 nan 0.000 0.428 212 G N 1.415 110.222 108.800 0.013 0.000 2.787 212 G HA2 0.373 4.333 3.960 -0.001 0.000 0.685 212 G HA3 0.373 4.333 3.960 -0.001 0.000 0.685 212 G C 0.162 175.068 174.900 0.011 0.000 1.437 212 G CA -0.118 44.991 45.100 0.015 0.000 0.872 212 G HN 2.121 nan 8.290 nan 0.000 0.566 213 G N 0.104 108.911 108.800 0.013 0.000 2.562 213 G HA2 0.508 4.468 3.960 -0.001 0.000 0.275 213 G HA3 0.508 4.468 3.960 -0.001 0.000 0.275 213 G C 0.238 175.127 174.900 -0.018 0.000 1.196 213 G CA -0.213 44.886 45.100 -0.002 0.000 0.908 213 G HN 0.877 nan 8.290 nan 0.000 0.524 214 N N -0.283 118.386 118.700 -0.053 0.000 2.454 214 N HA 0.048 4.788 4.740 -0.001 0.000 0.254 214 N C 1.457 176.892 175.510 -0.126 0.000 1.228 214 N CA -0.250 52.735 53.050 -0.109 0.000 0.900 214 N CB 1.332 39.736 38.487 -0.139 0.000 1.089 214 N HN 0.335 nan 8.380 nan 0.000 0.449 215 L N -0.061 121.018 121.223 -0.239 0.000 2.341 215 L HA 0.072 4.412 4.340 -0.001 0.000 0.214 215 L C 0.499 177.067 176.870 -0.504 0.000 1.115 215 L CA 0.645 55.280 54.840 -0.341 0.000 0.820 215 L CB -0.359 41.328 42.059 -0.620 0.000 0.944 215 L HN 0.622 nan 8.230 nan 0.000 0.452 216 D N -1.103 118.968 120.400 -0.549 0.000 2.768 216 D HA 0.328 4.968 4.640 -0.001 0.000 0.327 216 D C -0.898 175.206 176.300 -0.327 0.000 1.302 216 D CA -0.372 53.339 54.000 -0.481 0.000 0.897 216 D CB 1.630 41.921 40.800 -0.848 0.000 1.420 216 D HN -0.109 nan 8.370 nan 0.000 0.494 217 S N -1.415 114.131 115.700 -0.258 0.000 2.540 217 S HA 0.784 5.254 4.470 -0.001 0.000 0.275 217 S C -0.715 173.754 174.600 -0.219 0.000 1.123 217 S CA -0.781 57.285 58.200 -0.223 0.000 0.907 217 S CB 2.573 65.672 63.200 -0.168 0.000 1.081 217 S HN 0.939 nan 8.310 nan 0.000 0.476 218 K N 0.468 120.716 120.400 -0.253 0.000 2.614 218 K HA 0.790 5.110 4.320 -0.001 0.000 0.293 218 K C -0.739 175.652 176.600 -0.347 0.000 1.045 218 K CA -1.067 55.062 56.287 -0.263 0.000 0.880 218 K CB 1.009 33.358 32.500 -0.251 0.000 1.552 218 K HN 1.056 nan 8.250 nan 0.000 0.404 219 G N -0.063 108.515 108.800 -0.370 0.000 2.690 219 G HA2 0.570 4.530 3.960 -0.001 0.000 0.291 219 G HA3 0.570 4.530 3.960 -0.001 0.000 0.291 219 G C -1.962 172.670 174.900 -0.448 0.000 1.403 219 G CA -0.650 44.163 45.100 -0.478 0.000 0.864 219 G HN 0.297 nan 8.290 nan 0.000 0.480 220 Y N -0.287 119.698 120.300 -0.524 0.000 2.310 220 Y HA 0.694 5.244 4.550 -0.001 0.000 0.326 220 Y C 0.937 176.511 175.900 -0.543 0.000 1.151 220 Y CA -0.818 56.926 58.100 -0.593 0.000 1.195 220 Y CB 1.935 39.851 38.460 -0.906 0.000 1.210 220 Y HN 0.723 nan 8.280 nan 0.000 0.483 221 G N 0.659 109.495 108.800 0.060 0.000 2.642 221 G HA2 0.580 4.539 3.960 -0.001 0.000 0.293 221 G HA3 0.580 4.539 3.960 -0.001 0.000 0.293 221 G C -1.690 173.552 174.900 0.571 0.000 1.341 221 G CA -0.778 44.519 45.100 0.328 0.000 0.916 221 G HN 0.373 nan 8.290 nan 0.000 0.474 222 I N 0.857 121.714 120.570 0.477 0.000 2.325 222 I HA 0.636 4.805 4.170 -0.001 0.000 0.291 222 I C 0.925 177.125 176.117 0.138 0.000 1.019 222 I CA -0.955 60.507 61.300 0.271 0.000 1.302 222 I CB 0.199 38.295 38.000 0.160 0.000 1.401 222 I HN 0.949 nan 8.210 nan 0.000 0.485 223 A N 4.406 127.210 122.820 -0.027 0.000 2.306 223 A HA 0.946 5.265 4.320 -0.001 0.000 0.330 223 A C 0.230 177.670 177.584 -0.240 0.000 1.146 223 A CA -0.360 51.485 52.037 -0.320 0.000 0.827 223 A CB 1.057 19.693 19.000 -0.607 0.000 1.178 223 A HN 0.986 nan 8.150 nan 0.000 0.490 224 T N -0.685 113.698 114.554 -0.284 0.000 2.896 224 T HA 0.704 5.054 4.350 -0.001 0.000 0.297 224 T C -3.193 171.360 174.700 -0.245 0.000 1.108 224 T CA -1.947 60.024 62.100 -0.215 0.000 1.004 224 T CB 1.434 70.208 68.868 -0.156 0.000 1.159 224 T HN 0.303 nan 8.240 nan 0.000 0.499 225 P HA 0.195 nan 4.420 nan 0.000 0.269 225 P C -0.268 176.920 177.300 -0.185 0.000 1.209 225 P CA -0.452 62.525 63.100 -0.206 0.000 0.776 225 P CB 0.401 32.005 31.700 -0.161 0.000 0.876 226 K N 1.876 122.161 120.400 -0.192 0.000 2.524 226 K HA 0.142 4.461 4.320 -0.001 0.000 0.279 226 K C 1.291 177.823 176.600 -0.113 0.000 0.993 226 K CA 1.290 57.485 56.287 -0.154 0.000 1.030 226 K CB -0.628 31.783 32.500 -0.148 0.000 0.891 226 K HN 0.773 nan 8.250 nan 0.000 0.488 227 G N 1.963 110.707 108.800 -0.093 0.000 2.184 227 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.264 227 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.264 227 G C 0.173 175.031 174.900 -0.069 0.000 0.975 227 G CA 0.520 45.578 45.100 -0.070 0.000 0.642 227 G HN 0.711 nan 8.290 nan 0.000 0.536 228 S N 0.651 116.300 115.700 -0.086 0.000 2.563 228 S HA 0.353 4.823 4.470 -0.001 0.000 0.294 228 S C 2.030 176.591 174.600 -0.065 0.000 1.279 228 S CA 1.040 59.189 58.200 -0.084 0.000 1.069 228 S CB 0.625 63.761 63.200 -0.107 0.000 0.828 228 S HN 1.582 nan 8.310 nan 0.000 0.497 229 S N 5.090 120.756 115.700 -0.057 0.000 2.399 229 S HA -0.134 4.336 4.470 -0.001 0.000 0.231 229 S C 1.732 176.311 174.600 -0.035 0.000 1.022 229 S CA 0.962 59.138 58.200 -0.039 0.000 0.983 229 S CB -0.500 62.681 63.200 -0.033 0.000 0.803 229 S HN 0.689 nan 8.310 nan 0.000 0.480 230 L N 2.810 123.999 121.223 -0.057 0.000 2.201 230 L HA 0.198 4.537 4.340 -0.001 0.000 0.212 230 L C 2.395 179.250 176.870 -0.025 0.000 1.105 230 L CA 1.465 56.274 54.840 -0.052 0.000 0.775 230 L CB -1.400 40.584 42.059 -0.125 0.000 0.913 230 L HN 0.385 nan 8.230 nan 0.000 0.440 231 G N -0.360 108.416 108.800 -0.040 0.000 2.505 231 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.220 231 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.220 231 G C 1.598 176.499 174.900 0.001 0.000 1.145 231 G CA 1.004 46.088 45.100 -0.027 0.000 0.761 231 G HN 0.526 nan 8.290 nan 0.000 0.571 232 N N 1.138 119.840 118.700 0.003 0.000 2.058 232 N HA -0.103 4.637 4.740 -0.001 0.000 0.191 232 N C 2.577 178.105 175.510 0.029 0.000 1.037 232 N CA 1.537 54.595 53.050 0.014 0.000 0.848 232 N CB -0.255 38.238 38.487 0.010 0.000 1.021 232 N HN 0.259 nan 8.380 nan 0.000 0.422 233 A N 0.729 123.574 122.820 0.041 0.000 1.969 233 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 233 A C 2.515 180.141 177.584 0.070 0.000 1.169 233 A CA 0.990 53.064 52.037 0.061 0.000 0.635 233 A CB -0.596 18.455 19.000 0.085 0.000 0.810 233 A HN 0.204 nan 8.150 nan 0.000 0.445 234 V N 0.774 120.731 119.914 0.071 0.000 2.295 234 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 234 V C 2.457 178.585 176.094 0.057 0.000 1.049 234 V CA 2.356 64.701 62.300 0.075 0.000 1.024 234 V CB -1.020 30.840 31.823 0.063 0.000 0.648 234 V HN 0.779 nan 8.190 nan 0.000 0.447 235 N N 0.330 119.060 118.700 0.051 0.000 2.058 235 N HA -0.158 4.582 4.740 -0.001 0.000 0.191 235 N C 1.702 177.234 175.510 0.037 0.000 1.037 235 N CA 1.739 54.820 53.050 0.052 0.000 0.848 235 N CB -0.341 38.172 38.487 0.044 0.000 1.021 235 N HN 0.424 nan 8.380 nan 0.000 0.422 236 L N -0.175 121.065 121.223 0.029 0.000 2.042 236 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 236 L C 2.488 179.354 176.870 -0.006 0.000 1.076 236 L CA 1.330 56.180 54.840 0.016 0.000 0.749 236 L CB -0.696 41.376 42.059 0.022 0.000 0.893 236 L HN 0.274 nan 8.230 nan 0.000 0.432 237 A N -0.339 122.477 122.820 -0.006 0.000 1.902 237 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 237 A C 2.352 179.886 177.584 -0.082 0.000 1.181 237 A CA 1.834 53.830 52.037 -0.068 0.000 0.623 237 A CB -0.838 18.151 19.000 -0.019 0.000 0.818 237 A HN 0.193 nan 8.150 nan 0.000 0.443 238 V N 0.282 120.192 119.914 -0.008 0.000 2.343 238 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 238 V C 2.570 178.679 176.094 0.024 0.000 1.051 238 V CA 1.993 64.314 62.300 0.035 0.000 1.036 238 V CB -0.759 31.130 31.823 0.110 0.000 0.654 238 V HN 0.576 nan 8.190 nan 0.000 0.451 239 L N -0.341 120.889 121.223 0.013 0.000 2.046 239 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 239 L C 2.579 179.436 176.870 -0.021 0.000 1.077 239 L CA 1.901 56.745 54.840 0.006 0.000 0.747 239 L CB -0.666 41.397 42.059 0.007 0.000 0.896 239 L HN 0.318 nan 8.230 nan 0.000 0.432 240 K N 0.741 121.106 120.400 -0.059 0.000 2.057 240 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 240 K C 2.170 178.700 176.600 -0.116 0.000 1.050 240 K CA 1.087 57.317 56.287 -0.095 0.000 0.935 240 K CB -0.016 32.390 32.500 -0.157 0.000 0.715 240 K HN 0.222 nan 8.250 nan 0.000 0.439 241 L N 0.981 122.116 121.223 -0.147 0.000 2.131 241 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 241 L C 2.292 179.148 176.870 -0.024 0.000 1.092 241 L CA 1.147 55.922 54.840 -0.109 0.000 0.759 241 L CB -0.543 41.453 42.059 -0.106 0.000 0.903 241 L HN 0.320 nan 8.230 nan 0.000 0.435 242 N N 0.361 119.063 118.700 0.004 0.000 2.216 242 N HA -0.174 4.565 4.740 -0.001 0.000 0.183 242 N C 1.714 177.234 175.510 0.016 0.000 1.017 242 N CA 1.225 54.294 53.050 0.033 0.000 0.861 242 N CB 0.103 38.620 38.487 0.050 0.000 0.986 242 N HN 0.271 nan 8.380 nan 0.000 0.428 243 E N -0.397 119.804 120.200 0.001 0.000 2.274 243 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 243 E C 1.466 178.067 176.600 0.002 0.000 0.996 243 E CA 0.605 57.006 56.400 0.001 0.000 0.840 243 E CB 0.029 29.726 29.700 -0.004 0.000 0.772 243 E HN 0.567 nan 8.360 nan 0.000 0.491 244 Q N -0.827 118.970 119.800 -0.004 0.000 2.424 244 Q HA 0.054 4.393 4.340 -0.001 0.000 0.204 244 Q C 1.080 177.088 176.000 0.013 0.000 0.933 244 Q CA 0.513 56.318 55.803 0.004 0.000 0.929 244 Q CB 0.822 29.559 28.738 -0.002 0.000 1.037 244 Q HN 0.383 nan 8.270 nan 0.000 0.511 245 G N 0.955 109.765 108.800 0.018 0.000 2.157 245 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.248 245 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.248 245 G C 0.570 175.493 174.900 0.039 0.000 0.979 245 G CA 0.286 45.404 45.100 0.030 0.000 0.650 245 G HN 0.364 nan 8.290 nan 0.000 0.529 246 L N 0.430 121.671 121.223 0.029 0.000 2.056 246 L HA 0.124 4.463 4.340 -0.001 0.000 0.207 246 L C 2.803 179.699 176.870 0.043 0.000 1.078 246 L CA 2.481 57.337 54.840 0.027 0.000 0.749 246 L CB -0.885 41.177 42.059 0.004 0.000 0.901 246 L HN 0.472 nan 8.230 nan 0.000 0.433 247 L N -0.272 120.991 121.223 0.066 0.000 2.012 247 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 247 L C 2.378 179.369 176.870 0.202 0.000 1.073 247 L CA 1.621 56.550 54.840 0.148 0.000 0.748 247 L CB -0.836 41.349 42.059 0.210 0.000 0.891 247 L HN 0.280 nan 8.230 nan 0.000 0.431 248 D N 0.038 120.521 120.400 0.139 0.000 2.144 248 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 248 D C 2.118 178.504 176.300 0.143 0.000 0.984 248 D CA 1.155 55.232 54.000 0.128 0.000 0.834 248 D CB 0.032 40.879 40.800 0.078 0.000 0.955 248 D HN 0.296 nan 8.370 nan 0.000 0.465 249 K N 0.351 120.820 120.400 0.115 0.000 2.057 249 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 249 K C 2.094 178.787 176.600 0.154 0.000 1.050 249 K CA 0.563 56.914 56.287 0.107 0.000 0.935 249 K CB -0.039 32.500 32.500 0.066 0.000 0.715 249 K HN -0.077 nan 8.250 nan 0.000 0.439 250 L N 1.744 123.067 121.223 0.166 0.000 2.042 250 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 250 L C 2.368 179.582 176.870 0.573 0.000 1.076 250 L CA 1.745 56.733 54.840 0.247 0.000 0.749 250 L CB -0.798 41.193 42.059 -0.113 0.000 0.893 250 L HN 0.164 nan 8.230 nan 0.000 0.432 251 K N 0.124 120.866 120.400 0.570 0.000 2.009 251 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 251 K C 2.010 178.890 176.600 0.467 0.000 1.049 251 K CA 1.969 58.535 56.287 0.464 0.000 0.929 251 K CB -0.564 32.012 32.500 0.127 0.000 0.714 251 K HN 0.288 nan 8.250 nan 0.000 0.440 252 N N 0.366 119.280 118.700 0.357 0.000 2.166 252 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 252 N C 1.615 177.324 175.510 0.332 0.000 1.019 252 N CA 1.598 54.888 53.050 0.400 0.000 0.856 252 N CB -0.083 38.557 38.487 0.256 0.000 0.993 252 N HN 0.326 nan 8.380 nan 0.000 0.426 253 K N -0.764 119.769 120.400 0.221 0.000 2.002 253 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 253 K C 1.428 177.973 176.600 -0.092 0.000 1.048 253 K CA 1.620 57.898 56.287 -0.015 0.000 0.930 253 K CB -0.311 32.075 32.500 -0.190 0.000 0.714 253 K HN 0.304 nan 8.250 nan 0.000 0.438 254 W N -0.769 120.723 121.300 0.320 0.000 2.658 254 W HA 0.023 4.682 4.660 -0.001 0.000 0.263 254 W C 1.946 178.552 176.519 0.145 0.000 1.274 254 W CA -0.340 57.128 57.345 0.205 0.000 1.343 254 W CB -0.008 29.539 29.460 0.145 0.000 1.106 254 W HN 0.226 nan 8.180 nan 0.000 0.615 255 W N -2.158 119.239 121.300 0.161 0.000 2.574 255 W HA -0.026 4.633 4.660 -0.001 0.000 0.282 255 W C 1.352 177.607 176.519 -0.440 0.000 1.197 255 W CA 0.908 58.183 57.345 -0.117 0.000 1.376 255 W CB -0.547 28.710 29.460 -0.339 0.000 1.091 255 W HN -0.062 nan 8.180 nan 0.000 0.569 256 Y N -0.016 120.487 120.300 0.338 0.000 2.472 256 Y HA 0.011 4.560 4.550 -0.001 0.000 0.288 256 Y C 2.096 178.052 175.900 0.092 0.000 1.154 256 Y CA 0.378 58.585 58.100 0.179 0.000 1.238 256 Y CB -1.014 37.537 38.460 0.153 0.000 1.287 256 Y HN -0.288 nan 8.280 nan 0.000 0.524 257 D N 0.735 121.254 120.400 0.199 0.000 2.149 257 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 257 D C 1.170 177.483 176.300 0.021 0.000 0.990 257 D CA 1.483 55.529 54.000 0.076 0.000 0.839 257 D CB -0.161 40.640 40.800 0.002 0.000 0.948 257 D HN 0.314 nan 8.370 nan 0.000 0.460 258 K N 0.301 120.703 120.400 0.003 0.000 2.387 258 K HA 0.211 4.531 4.320 -0.001 0.000 0.198 258 K C 0.966 177.574 176.600 0.013 0.000 1.022 258 K CA -0.259 56.021 56.287 -0.012 0.000 1.128 258 K CB 0.929 33.408 32.500 -0.034 0.000 0.853 258 K HN -0.021 nan 8.250 nan 0.000 0.523 259 G N 1.157 109.972 108.800 0.025 0.000 2.544 259 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.242 259 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.242 259 G C -0.052 174.846 174.900 -0.002 0.000 1.247 259 G CA -0.330 44.764 45.100 -0.010 0.000 0.840 259 G HN 0.249 nan 8.290 nan 0.000 0.578 260 E N -0.409 119.772 120.200 -0.031 0.000 2.548 260 E HA 0.174 4.523 4.350 -0.001 0.000 0.206 260 E C 0.023 176.621 176.600 -0.003 0.000 1.005 260 E CA -0.332 56.058 56.400 -0.015 0.000 0.951 260 E CB 0.459 30.140 29.700 -0.031 0.000 1.035 260 E HN 0.355 nan 8.360 nan 0.000 0.470 261 c N 0.000 118.607 118.600 0.011 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.344 56.329 0.024 0.000 1.963 261 c CB 0.000 42.523 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568