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 1xz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK ARVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.431 124.673 121.223 0.032 0.000 2.319 2 L HA 0.648 4.987 4.340 -0.002 0.000 0.280 2 L C 1.209 178.095 176.870 0.026 0.000 1.099 2 L CA -0.562 54.303 54.840 0.043 0.000 0.828 2 L CB 1.356 43.461 42.059 0.076 0.000 1.150 2 L HN 1.092 nan 8.230 nan 0.000 0.442 3 S N 2.897 118.608 115.700 0.018 0.000 2.669 3 S HA 0.382 4.850 4.470 -0.002 0.000 0.270 3 S C -1.902 172.702 174.600 0.006 0.000 1.225 3 S CA -1.228 56.978 58.200 0.009 0.000 0.991 3 S CB 1.319 64.522 63.200 0.005 0.000 0.987 3 S HN 0.376 nan 8.310 nan 0.000 0.552 4 P HA -0.077 nan 4.420 nan 0.000 0.216 4 P C 1.596 178.893 177.300 -0.005 0.000 1.153 4 P CA 2.021 65.120 63.100 -0.002 0.000 0.858 4 P CB -0.293 31.406 31.700 -0.002 0.000 0.789 5 A N 0.098 122.915 122.820 -0.005 0.000 1.865 5 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 5 A C 2.100 179.678 177.584 -0.010 0.000 1.191 5 A CA 2.275 54.308 52.037 -0.007 0.000 0.623 5 A CB -1.580 17.416 19.000 -0.007 0.000 0.826 5 A HN 0.100 nan 8.150 nan 0.000 0.444 6 D N -0.175 120.223 120.400 -0.004 0.000 2.116 6 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 6 D C 1.954 178.239 176.300 -0.024 0.000 0.998 6 D CA 1.744 55.743 54.000 -0.002 0.000 0.836 6 D CB -0.325 40.488 40.800 0.021 0.000 0.951 6 D HN 0.556 nan 8.370 nan 0.000 0.449 7 K N -0.010 120.377 120.400 -0.021 0.000 2.057 7 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 7 K C 2.239 178.808 176.600 -0.053 0.000 1.049 7 K CA 1.252 57.513 56.287 -0.045 0.000 0.931 7 K CB -0.256 32.230 32.500 -0.023 0.000 0.714 7 K HN 0.058 nan 8.250 nan 0.000 0.440 8 T N 1.271 115.806 114.554 -0.031 0.000 2.746 8 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 8 T C 1.529 176.214 174.700 -0.025 0.000 1.039 8 T CA 1.541 63.627 62.100 -0.024 0.000 1.142 8 T CB -0.377 68.482 68.868 -0.014 0.000 0.866 8 T HN 0.343 nan 8.240 nan 0.000 0.444 9 N N 0.401 119.085 118.700 -0.026 0.000 2.069 9 N HA -0.096 4.643 4.740 -0.002 0.000 0.191 9 N C 1.863 177.358 175.510 -0.025 0.000 1.031 9 N CA 0.995 54.033 53.050 -0.019 0.000 0.852 9 N CB -0.218 38.259 38.487 -0.017 0.000 1.018 9 N HN 0.115 nan 8.380 nan 0.000 0.423 10 V N 1.799 121.663 119.914 -0.083 0.000 2.358 10 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 10 V C 2.100 178.133 176.094 -0.101 0.000 1.047 10 V CA 1.519 63.714 62.300 -0.174 0.000 1.035 10 V CB -0.334 31.211 31.823 -0.463 0.000 0.658 10 V HN 0.275 nan 8.190 nan 0.000 0.452 11 K N 0.164 120.515 120.400 -0.082 0.000 2.097 11 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 11 K C 2.293 178.918 176.600 0.043 0.000 1.050 11 K CA 1.419 57.698 56.287 -0.013 0.000 0.938 11 K CB -0.371 32.111 32.500 -0.029 0.000 0.718 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.849 124.683 122.820 0.023 0.000 1.845 12 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 12 A C 2.456 180.073 177.584 0.055 0.000 1.195 12 A CA 1.962 54.018 52.037 0.031 0.000 0.616 12 A CB -0.812 18.198 19.000 0.017 0.000 0.832 12 A HN 0.314 nan 8.150 nan 0.000 0.443 13 A N -1.793 121.072 122.820 0.075 0.000 1.902 13 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 13 A C 2.153 179.811 177.584 0.123 0.000 1.181 13 A CA 1.397 53.499 52.037 0.108 0.000 0.623 13 A CB -0.925 18.163 19.000 0.147 0.000 0.818 13 A HN 0.828 nan 8.150 nan 0.000 0.443 14 W N 0.827 122.119 121.300 -0.014 0.000 2.425 14 W HA -0.115 4.544 4.660 -0.001 0.000 0.277 14 W C 2.061 178.580 176.519 0.001 0.000 1.231 14 W CA 1.335 58.676 57.345 -0.006 0.000 1.248 14 W CB -0.378 29.047 29.460 -0.059 0.000 1.117 14 W HN 0.404 nan 8.180 nan 0.000 0.568 15 G N 1.046 109.899 108.800 0.088 0.000 2.440 15 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 15 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 15 G C 1.587 176.457 174.900 -0.050 0.000 1.154 15 G CA 0.859 45.974 45.100 0.024 0.000 0.767 15 G HN 0.046 nan 8.290 nan 0.000 0.552 16 K N 0.411 120.784 120.400 -0.045 0.000 2.148 16 K HA 0.034 4.353 4.320 -0.002 0.000 0.204 16 K C 2.621 179.159 176.600 -0.103 0.000 1.050 16 K CA 0.525 56.785 56.287 -0.046 0.000 0.942 16 K CB -0.884 31.613 32.500 -0.005 0.000 0.724 16 K HN 0.290 nan 8.250 nan 0.000 0.446 17 V N 0.809 120.584 119.914 -0.231 0.000 2.282 17 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 17 V C 1.903 177.776 176.094 -0.368 0.000 1.057 17 V CA 1.899 63.962 62.300 -0.395 0.000 1.032 17 V CB -1.350 29.920 31.823 -0.921 0.000 0.645 17 V HN 0.581 nan 8.190 nan 0.000 0.447 18 G N 0.182 108.785 108.800 -0.328 0.000 2.672 18 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.324 18 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.324 18 G C 1.031 175.782 174.900 -0.248 0.000 1.286 18 G CA 0.836 45.814 45.100 -0.203 0.000 1.004 18 G HN 1.305 nan 8.290 nan 0.000 0.548 19 A N -0.719 121.960 122.820 -0.235 0.000 2.235 19 A HA 0.269 4.588 4.320 -0.002 0.000 0.208 19 A C 1.613 178.870 177.584 -0.544 0.000 1.172 19 A CA 1.671 53.511 52.037 -0.328 0.000 0.786 19 A CB -0.423 18.392 19.000 -0.307 0.000 0.804 19 A HN 0.690 nan 8.150 nan 0.000 0.479 20 H N -1.476 117.287 119.070 -0.512 0.000 2.622 20 H HA 0.252 4.807 4.556 -0.002 0.000 0.269 20 H C 2.306 177.057 175.328 -0.962 0.000 0.977 20 H CA 0.620 56.171 56.048 -0.828 0.000 1.179 20 H CB 0.145 29.119 29.762 -1.313 0.000 1.458 20 H HN 0.548 nan 8.280 nan 0.000 0.531 21 A N 1.294 123.763 122.820 -0.585 0.000 1.903 21 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 21 A C 2.705 180.195 177.584 -0.157 0.000 1.191 21 A CA 1.954 53.767 52.037 -0.373 0.000 0.638 21 A CB -1.256 17.636 19.000 -0.180 0.000 0.823 21 A HN 0.463 nan 8.150 nan 0.000 0.451 22 G N -0.164 108.549 108.800 -0.145 0.000 2.514 22 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.217 22 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.217 22 G C 1.498 176.370 174.900 -0.047 0.000 1.198 22 G CA 1.382 46.442 45.100 -0.067 0.000 0.780 22 G HN 0.809 nan 8.290 nan 0.000 0.565 23 E N -0.424 119.719 120.200 -0.095 0.000 2.118 23 E HA -0.181 4.167 4.350 -0.002 0.000 0.195 23 E C 2.135 178.807 176.600 0.121 0.000 0.992 23 E CA 0.948 57.348 56.400 -0.001 0.000 0.804 23 E CB -0.529 29.176 29.700 0.008 0.000 0.741 23 E HN 0.744 nan 8.360 nan 0.000 0.458 24 Y N 0.385 120.613 120.300 -0.121 0.000 2.263 24 Y HA -0.040 4.508 4.550 -0.002 0.000 0.292 24 Y C 2.712 178.583 175.900 -0.048 0.000 1.130 24 Y CA 0.108 58.120 58.100 -0.147 0.000 1.179 24 Y CB -0.200 38.117 38.460 -0.239 0.000 0.998 24 Y HN 0.244 nan 8.280 nan 0.000 0.532 25 G N 0.364 109.248 108.800 0.140 0.000 2.421 25 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 25 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 25 G C 1.861 176.790 174.900 0.048 0.000 1.171 25 G CA 1.033 46.191 45.100 0.097 0.000 0.775 25 G HN 0.434 nan 8.290 nan 0.000 0.543 26 A N 0.612 123.460 122.820 0.047 0.000 1.883 26 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 26 A C 2.176 179.772 177.584 0.021 0.000 1.186 26 A CA 2.099 54.157 52.037 0.035 0.000 0.624 26 A CB -0.525 18.494 19.000 0.031 0.000 0.822 26 A HN 0.487 nan 8.150 nan 0.000 0.444 27 E N -0.254 119.971 120.200 0.042 0.000 2.077 27 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 27 E C 2.153 178.749 176.600 -0.008 0.000 0.989 27 E CA 0.970 57.391 56.400 0.034 0.000 0.800 27 E CB -0.245 29.499 29.700 0.073 0.000 0.746 27 E HN 0.543 nan 8.360 nan 0.000 0.452 28 A N 1.092 123.905 122.820 -0.012 0.000 1.902 28 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 28 A C 2.190 179.699 177.584 -0.125 0.000 1.181 28 A CA 1.074 53.084 52.037 -0.045 0.000 0.623 28 A CB -0.611 18.384 19.000 -0.009 0.000 0.818 28 A HN 0.289 nan 8.150 nan 0.000 0.443 29 L N -1.095 120.026 121.223 -0.170 0.000 1.994 29 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 29 L C 2.694 179.244 176.870 -0.534 0.000 1.071 29 L CA 1.987 56.568 54.840 -0.432 0.000 0.745 29 L CB -0.619 41.273 42.059 -0.279 0.000 0.892 29 L HN 0.558 nan 8.230 nan 0.000 0.431 30 E N 0.282 120.384 120.200 -0.164 0.000 2.085 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 30 E C 2.340 178.934 176.600 -0.010 0.000 0.994 30 E CA 1.337 57.744 56.400 0.013 0.000 0.801 30 E CB 0.096 29.835 29.700 0.065 0.000 0.743 30 E HN 0.324 nan 8.360 nan 0.000 0.453 31 R N -0.097 120.373 120.500 -0.049 0.000 2.096 31 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 31 R C 2.536 178.823 176.300 -0.022 0.000 1.127 31 R CA 1.633 57.714 56.100 -0.031 0.000 0.968 31 R CB -0.359 29.918 30.300 -0.039 0.000 0.861 31 R HN 0.349 nan 8.270 nan 0.000 0.440 32 M N 0.161 119.724 119.600 -0.061 0.000 2.132 32 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 32 M C 1.277 177.646 176.300 0.115 0.000 1.065 32 M CA 1.710 57.050 55.300 0.066 0.000 1.122 32 M CB 0.010 32.541 32.600 -0.115 0.000 1.365 32 M HN 0.005 nan 8.290 nan 0.000 0.411 33 F N 0.817 120.822 119.950 0.092 0.000 2.134 33 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 33 F C 2.116 177.940 175.800 0.040 0.000 1.097 33 F CA 1.218 59.258 58.000 0.065 0.000 1.264 33 F CB -1.158 37.855 39.000 0.021 0.000 1.001 33 F HN 0.155 nan 8.300 nan 0.000 0.479 34 L N -1.289 120.036 121.223 0.170 0.000 2.072 34 L HA -0.138 4.201 4.340 -0.002 0.000 0.205 34 L C 2.277 179.116 176.870 -0.051 0.000 1.079 34 L CA 1.295 56.171 54.840 0.060 0.000 0.752 34 L CB -0.745 41.335 42.059 0.036 0.000 0.906 34 L HN 0.052 nan 8.230 nan 0.000 0.436 35 S N -0.844 114.748 115.700 -0.181 0.000 2.439 35 S HA 0.085 4.554 4.470 -0.002 0.000 0.224 35 S C 0.411 174.607 174.600 -0.673 0.000 1.029 35 S CA 0.534 58.418 58.200 -0.526 0.000 0.946 35 S CB 0.094 62.791 63.200 -0.839 0.000 0.797 35 S HN 0.222 nan 8.310 nan 0.000 0.504 36 F N 0.845 120.856 119.950 0.102 0.000 2.660 36 F HA 0.406 4.932 4.527 -0.001 0.000 0.352 36 F C -2.460 173.435 175.800 0.158 0.000 1.257 36 F CA -2.194 55.873 58.000 0.111 0.000 1.200 36 F CB 1.098 40.157 39.000 0.099 0.000 1.473 36 F HN -0.070 nan 8.300 nan 0.000 0.561 37 P HA -0.160 nan 4.420 nan 0.000 0.221 37 P C 1.816 179.242 177.300 0.210 0.000 1.145 37 P CA 1.489 64.712 63.100 0.205 0.000 0.795 37 P CB -0.092 31.679 31.700 0.118 0.000 0.775 38 T N -3.823 110.863 114.554 0.220 0.000 3.007 38 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 38 T C 1.632 176.482 174.700 0.251 0.000 1.107 38 T CA 1.763 63.975 62.100 0.185 0.000 1.118 38 T CB -1.668 67.297 68.868 0.162 0.000 0.889 38 T HN 0.226 nan 8.240 nan 0.000 0.506 39 T N -0.467 114.304 114.554 0.362 0.000 3.035 39 T HA 0.116 4.465 4.350 -0.002 0.000 0.268 39 T C 1.775 176.844 174.700 0.616 0.000 1.109 39 T CA 0.429 62.836 62.100 0.512 0.000 1.119 39 T CB -0.389 68.755 68.868 0.460 0.000 0.900 39 T HN 0.427 nan 8.240 nan 0.000 0.503 40 K N 1.332 121.963 120.400 0.386 0.000 2.288 40 K HA -0.040 4.279 4.320 -0.002 0.000 0.201 40 K C 2.572 179.238 176.600 0.110 0.000 1.048 40 K CA 1.465 57.844 56.287 0.154 0.000 0.956 40 K CB -0.380 32.108 32.500 -0.021 0.000 0.746 40 K HN 0.666 nan 8.250 nan 0.000 0.461 41 T N -1.765 112.813 114.554 0.040 0.000 3.025 41 T HA -0.151 4.198 4.350 -0.002 0.000 0.270 41 T C 1.434 175.946 174.700 -0.314 0.000 1.126 41 T CA 0.922 62.922 62.100 -0.167 0.000 1.105 41 T CB -0.281 68.430 68.868 -0.261 0.000 0.884 41 T HN 0.182 nan 8.240 nan 0.000 0.522 42 Y N -0.158 120.118 120.300 -0.040 0.000 2.482 42 Y HA 0.428 4.977 4.550 -0.002 0.000 0.270 42 Y C 0.489 176.048 175.900 -0.569 0.000 1.152 42 Y CA -0.830 57.082 58.100 -0.314 0.000 1.292 42 Y CB 0.208 38.407 38.460 -0.436 0.000 1.070 42 Y HN 0.254 nan 8.280 nan 0.000 0.528 43 F N 0.338 120.262 119.950 -0.044 0.000 2.761 43 F HA 0.348 4.874 4.527 -0.002 0.000 0.367 43 F C -1.782 173.930 175.800 -0.146 0.000 1.386 43 F CA -2.243 55.573 58.000 -0.307 0.000 1.177 43 F CB 0.493 39.070 39.000 -0.705 0.000 1.092 43 F HN -0.114 nan 8.300 nan 0.000 0.517 44 P HA -0.195 nan 4.420 nan 0.000 0.222 44 P C 1.130 178.559 177.300 0.215 0.000 1.147 44 P CA 1.622 64.805 63.100 0.139 0.000 0.790 44 P CB -0.149 31.595 31.700 0.073 0.000 0.780 45 H N -3.023 116.112 119.070 0.109 0.000 2.539 45 H HA 0.218 4.773 4.556 -0.002 0.000 0.267 45 H C -0.014 175.542 175.328 0.380 0.000 0.982 45 H CA -0.632 55.534 56.048 0.197 0.000 1.146 45 H CB -0.849 29.025 29.762 0.187 0.000 1.382 45 H HN 0.017 nan 8.280 nan 0.000 0.577 46 F N 1.835 121.636 119.950 -0.248 0.000 2.458 46 F HA 0.241 4.767 4.527 -0.002 0.000 0.330 46 F C 0.320 176.045 175.800 -0.125 0.000 1.082 46 F CA -1.984 55.885 58.000 -0.218 0.000 0.995 46 F CB 1.507 40.355 39.000 -0.253 0.000 1.170 46 F HN -0.022 nan 8.300 nan 0.000 0.478 47 D N 2.861 123.275 120.400 0.022 0.000 2.339 47 D HA 0.187 4.826 4.640 -0.002 0.000 0.241 47 D C 0.172 176.474 176.300 0.003 0.000 1.183 47 D CA 0.147 54.142 54.000 -0.008 0.000 0.859 47 D CB 0.419 41.193 40.800 -0.045 0.000 1.067 47 D HN 0.492 nan 8.370 nan 0.000 0.484 48 L N 2.866 124.080 121.223 -0.016 0.000 2.685 48 L HA 0.107 4.446 4.340 -0.002 0.000 0.233 48 L C 1.036 177.914 176.870 0.012 0.000 1.173 48 L CA -0.367 54.444 54.840 -0.048 0.000 0.961 48 L CB -0.499 41.418 42.059 -0.236 0.000 1.217 48 L HN 0.339 nan 8.230 nan 0.000 0.478 49 S N -1.690 114.022 115.700 0.021 0.000 2.584 49 S HA -0.028 4.441 4.470 -0.002 0.000 0.270 49 S C 0.117 174.764 174.600 0.079 0.000 1.346 49 S CA -0.388 57.845 58.200 0.054 0.000 1.018 49 S CB 0.440 63.666 63.200 0.043 0.000 0.899 49 S HN 0.378 nan 8.310 nan 0.000 0.542 50 H N 1.085 120.172 119.070 0.028 0.000 3.145 50 H HA 0.375 4.930 4.556 -0.002 0.000 0.288 50 H C 1.494 176.838 175.328 0.027 0.000 0.969 50 H CA 1.470 57.538 56.048 0.034 0.000 1.444 50 H CB -0.558 29.220 29.762 0.027 0.000 1.500 50 H HN 1.256 nan 8.280 nan 0.000 0.552 51 G N 3.564 112.153 108.800 -0.352 0.000 2.149 51 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.235 51 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.235 51 G C 0.303 175.148 174.900 -0.091 0.000 1.018 51 G CA 0.299 45.260 45.100 -0.233 0.000 0.728 51 G HN 0.899 nan 8.290 nan 0.000 0.508 52 S N -0.208 115.454 115.700 -0.063 0.000 2.549 52 S HA 0.599 5.068 4.470 -0.002 0.000 0.283 52 S C 1.854 176.416 174.600 -0.063 0.000 1.320 52 S CA 0.680 58.851 58.200 -0.049 0.000 1.058 52 S CB 1.148 64.326 63.200 -0.036 0.000 0.882 52 S HN 1.693 nan 8.310 nan 0.000 0.498 53 A N 4.237 127.012 122.820 -0.074 0.000 2.015 53 A HA -0.068 4.251 4.320 -0.002 0.000 0.219 53 A C 2.175 179.694 177.584 -0.109 0.000 1.163 53 A CA 1.452 53.444 52.037 -0.074 0.000 0.646 53 A CB -0.680 18.280 19.000 -0.066 0.000 0.806 53 A HN 0.948 nan 8.150 nan 0.000 0.448 54 Q N -0.565 119.116 119.800 -0.199 0.000 2.050 54 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 54 Q C 2.124 177.992 176.000 -0.220 0.000 0.980 54 Q CA 1.823 57.377 55.803 -0.414 0.000 0.840 54 Q CB -0.243 27.983 28.738 -0.853 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.424 55 V N 1.105 120.994 119.914 -0.043 0.000 2.343 55 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 55 V C 2.221 178.390 176.094 0.124 0.000 1.051 55 V CA 1.486 63.884 62.300 0.163 0.000 1.036 55 V CB -0.464 31.457 31.823 0.162 0.000 0.654 55 V HN 0.250 nan 8.190 nan 0.000 0.451 56 K N 0.581 121.005 120.400 0.039 0.000 2.032 56 K HA -0.132 4.186 4.320 -0.002 0.000 0.209 56 K C 2.246 178.870 176.600 0.040 0.000 1.048 56 K CA 1.699 57.999 56.287 0.022 0.000 0.927 56 K CB -1.028 31.464 32.500 -0.013 0.000 0.712 56 K HN 0.547 nan 8.250 nan 0.000 0.441 57 G N -0.262 108.562 108.800 0.039 0.000 2.408 57 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 57 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 57 G C 1.532 176.520 174.900 0.146 0.000 1.150 57 G CA 1.011 46.148 45.100 0.061 0.000 0.776 57 G HN 0.377 nan 8.290 nan 0.000 0.542 58 H N 0.717 119.858 119.070 0.118 0.000 2.363 58 H HA 0.045 4.600 4.556 -0.002 0.000 0.301 58 H C 2.715 178.139 175.328 0.159 0.000 1.074 58 H CA 1.645 57.827 56.048 0.224 0.000 1.354 58 H CB -0.542 29.480 29.762 0.433 0.000 1.397 58 H HN 0.222 nan 8.280 nan 0.000 0.516 59 G N 0.601 109.446 108.800 0.074 0.000 2.440 59 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.218 59 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.218 59 G C 1.746 176.646 174.900 -0.001 0.000 1.154 59 G CA 0.833 45.938 45.100 0.010 0.000 0.767 59 G HN 0.380 nan 8.290 nan 0.000 0.552 60 K N 0.595 121.004 120.400 0.015 0.000 2.057 60 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 60 K C 2.542 179.156 176.600 0.023 0.000 1.049 60 K CA 1.218 57.517 56.287 0.020 0.000 0.931 60 K CB -0.187 32.325 32.500 0.020 0.000 0.714 60 K HN 0.228 nan 8.250 nan 0.000 0.440 61 K N 0.290 120.690 120.400 0.000 0.000 2.032 61 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 61 K C 2.101 178.690 176.600 -0.018 0.000 1.048 61 K CA 1.512 57.801 56.287 0.004 0.000 0.927 61 K CB -0.193 32.327 32.500 0.033 0.000 0.712 61 K HN 0.011 nan 8.250 nan 0.000 0.441 62 V N 1.490 121.345 119.914 -0.098 0.000 2.358 62 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 62 V C 2.453 178.581 176.094 0.057 0.000 1.047 62 V CA 1.954 64.229 62.300 -0.041 0.000 1.035 62 V CB -0.734 31.032 31.823 -0.095 0.000 0.658 62 V HN 0.344 nan 8.190 nan 0.000 0.452 63 A N 0.059 122.941 122.820 0.103 0.000 1.877 63 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 63 A C 1.993 179.718 177.584 0.234 0.000 1.186 63 A CA 2.083 54.268 52.037 0.246 0.000 0.620 63 A CB -0.724 18.402 19.000 0.212 0.000 0.822 63 A HN 0.512 nan 8.150 nan 0.000 0.443 64 D N 0.031 120.516 120.400 0.141 0.000 2.149 64 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 64 D C 2.171 178.528 176.300 0.095 0.000 0.990 64 D CA 1.586 55.658 54.000 0.120 0.000 0.839 64 D CB -0.366 40.484 40.800 0.083 0.000 0.948 64 D HN 0.438 nan 8.370 nan 0.000 0.460 65 A N 0.234 123.095 122.820 0.068 0.000 1.930 65 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 65 A C 2.358 179.936 177.584 -0.009 0.000 1.175 65 A CA 0.725 52.785 52.037 0.039 0.000 0.627 65 A CB -0.624 18.401 19.000 0.041 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.828 120.368 121.223 -0.046 0.000 2.056 66 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 66 L C 2.776 179.428 176.870 -0.363 0.000 1.078 66 L CA 1.743 56.444 54.840 -0.232 0.000 0.749 66 L CB -0.914 40.939 42.059 -0.343 0.000 0.901 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 T N -0.589 113.871 114.554 -0.156 0.000 2.720 67 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 67 T C 1.664 176.359 174.700 -0.008 0.000 1.037 67 T CA 1.874 63.978 62.100 0.007 0.000 1.144 67 T CB -0.326 68.761 68.868 0.366 0.000 0.864 67 T HN 0.283 nan 8.240 nan 0.000 0.444 68 N N 0.938 119.661 118.700 0.038 0.000 2.244 68 N HA 0.012 4.751 4.740 -0.002 0.000 0.183 68 N C 1.810 177.395 175.510 0.125 0.000 1.016 68 N CA 1.164 54.276 53.050 0.103 0.000 0.866 68 N CB -0.294 38.260 38.487 0.111 0.000 0.980 68 N HN 0.368 nan 8.380 nan 0.000 0.430 69 A N -0.368 122.485 122.820 0.054 0.000 1.929 69 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 69 A C 2.262 179.923 177.584 0.129 0.000 1.176 69 A CA 1.182 53.279 52.037 0.101 0.000 0.628 69 A CB -0.588 18.442 19.000 0.050 0.000 0.816 69 A HN 0.155 nan 8.150 nan 0.000 0.444 70 V N 0.003 119.912 119.914 -0.008 0.000 2.307 70 V HA -0.217 3.901 4.120 -0.002 0.000 0.245 70 V C 3.002 179.042 176.094 -0.089 0.000 1.045 70 V CA 1.789 64.005 62.300 -0.141 0.000 1.024 70 V CB -1.334 30.283 31.823 -0.343 0.000 0.651 70 V HN 0.566 nan 8.190 nan 0.000 0.449 71 A N -1.270 121.495 122.820 -0.093 0.000 2.024 71 A HA -0.196 4.122 4.320 -0.002 0.000 0.220 71 A C 1.658 178.975 177.584 -0.444 0.000 1.164 71 A CA 1.524 53.427 52.037 -0.224 0.000 0.643 71 A CB -0.505 18.369 19.000 -0.210 0.000 0.806 71 A HN 0.722 nan 8.150 nan 0.000 0.451 72 H N -1.622 117.456 119.070 0.013 0.000 2.505 72 H HA 0.196 4.750 4.556 -0.002 0.000 0.260 72 H C 1.237 176.581 175.328 0.027 0.000 1.168 72 H CA 0.083 56.141 56.048 0.017 0.000 0.945 72 H CB 0.274 30.045 29.762 0.014 0.000 1.800 72 H HN 0.206 nan 8.280 nan 0.000 0.586 73 V N 0.723 120.681 119.914 0.075 0.000 2.660 73 V HA -0.213 3.906 4.120 -0.002 0.000 0.257 73 V C 1.133 177.273 176.094 0.076 0.000 1.088 73 V CA 2.059 64.411 62.300 0.086 0.000 1.106 73 V CB 0.031 31.872 31.823 0.030 0.000 0.686 73 V HN 0.454 nan 8.190 nan 0.000 0.481 74 D N -0.821 119.619 120.400 0.067 0.000 2.340 74 D HA 0.085 4.724 4.640 -0.002 0.000 0.217 74 D C 0.282 176.618 176.300 0.061 0.000 1.081 74 D CA 0.438 54.470 54.000 0.054 0.000 0.842 74 D CB 0.523 41.346 40.800 0.038 0.000 0.934 74 D HN 0.523 nan 8.370 nan 0.000 0.511 75 D N -0.125 120.325 120.400 0.082 0.000 3.279 75 D HA 0.117 4.756 4.640 -0.002 0.000 0.336 75 D C 1.446 177.770 176.300 0.041 0.000 1.512 75 D CA -0.083 53.950 54.000 0.056 0.000 0.754 75 D CB 0.122 40.960 40.800 0.065 0.000 1.278 75 D HN -0.185 nan 8.370 nan 0.000 0.553 76 M N 0.050 119.677 119.600 0.044 0.000 2.080 76 M HA -0.044 4.434 4.480 -0.002 0.000 0.260 76 M C -0.832 175.455 176.300 -0.021 0.000 1.068 76 M CA 1.831 57.143 55.300 0.019 0.000 1.109 76 M CB -1.118 31.487 32.600 0.009 0.000 1.342 76 M HN 0.100 nan 8.290 nan 0.000 0.405 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 0.812 178.092 177.300 -0.034 0.000 1.150 77 P CA 1.280 64.359 63.100 -0.036 0.000 0.843 77 P CB -0.205 31.477 31.700 -0.031 0.000 0.787 78 N N -0.731 117.949 118.700 -0.034 0.000 2.220 78 N HA -0.023 4.715 4.740 -0.002 0.000 0.182 78 N C 1.763 177.229 175.510 -0.074 0.000 1.023 78 N CA 1.301 54.324 53.050 -0.047 0.000 0.856 78 N CB -0.838 37.623 38.487 -0.045 0.000 0.997 78 N HN 0.021 nan 8.380 nan 0.000 0.429 79 A N 1.011 123.771 122.820 -0.100 0.000 2.024 79 A HA -0.023 4.296 4.320 -0.002 0.000 0.220 79 A C 1.997 179.542 177.584 -0.066 0.000 1.164 79 A CA 0.991 52.939 52.037 -0.147 0.000 0.643 79 A CB -0.393 18.516 19.000 -0.152 0.000 0.806 79 A HN 0.223 nan 8.150 nan 0.000 0.451 80 L N -1.586 119.612 121.223 -0.041 0.000 2.693 80 L HA 0.099 4.438 4.340 -0.002 0.000 0.235 80 L C 2.247 179.109 176.870 -0.012 0.000 1.127 80 L CA 0.230 55.056 54.840 -0.024 0.000 0.914 80 L CB 0.016 42.050 42.059 -0.043 0.000 1.193 80 L HN 0.320 nan 8.230 nan 0.000 0.502 81 S N 1.001 116.692 115.700 -0.015 0.000 2.390 81 S HA -0.356 4.113 4.470 -0.002 0.000 0.234 81 S C 2.205 176.817 174.600 0.021 0.000 1.063 81 S CA 2.131 60.330 58.200 -0.002 0.000 1.108 81 S CB -0.025 63.172 63.200 -0.005 0.000 0.975 81 S HN 0.575 nan 8.310 nan 0.000 0.442 82 A N 0.407 123.243 122.820 0.027 0.000 1.883 82 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 82 A C 2.086 179.714 177.584 0.074 0.000 1.186 82 A CA 1.620 53.685 52.037 0.046 0.000 0.624 82 A CB -0.723 18.301 19.000 0.040 0.000 0.822 82 A HN 0.478 nan 8.150 nan 0.000 0.444 83 L N -0.554 120.724 121.223 0.090 0.000 2.156 83 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 83 L C 2.718 179.718 176.870 0.217 0.000 1.095 83 L CA 1.992 56.940 54.840 0.179 0.000 0.770 83 L CB -0.663 41.488 42.059 0.154 0.000 0.914 83 L HN 0.399 nan 8.230 nan 0.000 0.439 84 S N -0.937 114.818 115.700 0.091 0.000 2.368 84 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 84 S C 1.720 176.334 174.600 0.023 0.000 1.030 84 S CA 1.493 59.721 58.200 0.047 0.000 0.999 84 S CB -0.205 62.992 63.200 -0.006 0.000 0.844 84 S HN 0.483 nan 8.310 nan 0.000 0.459 85 D N 0.941 121.346 120.400 0.009 0.000 2.097 85 D HA -0.086 4.553 4.640 -0.002 0.000 0.195 85 D C 1.993 178.255 176.300 -0.064 0.000 0.989 85 D CA 1.056 55.034 54.000 -0.037 0.000 0.827 85 D CB -0.508 40.351 40.800 0.099 0.000 0.966 85 D HN 0.366 nan 8.370 nan 0.000 0.456 86 L N 0.482 121.721 121.223 0.028 0.000 2.012 86 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 86 L C 2.161 178.976 176.870 -0.092 0.000 1.073 86 L CA 1.879 56.712 54.840 -0.012 0.000 0.748 86 L CB -0.386 41.674 42.059 0.002 0.000 0.891 86 L HN 0.035 nan 8.230 nan 0.000 0.431 87 H N -0.875 118.195 119.070 0.001 0.000 2.389 87 H HA 0.032 4.587 4.556 -0.002 0.000 0.299 87 H C 2.153 177.380 175.328 -0.168 0.000 1.081 87 H CA 1.378 57.463 56.048 0.061 0.000 1.345 87 H CB -0.218 29.708 29.762 0.273 0.000 1.393 87 H HN 0.523 nan 8.280 nan 0.000 0.520 88 A N -0.139 122.531 122.820 -0.250 0.000 1.929 88 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 88 A C 1.519 178.742 177.584 -0.602 0.000 1.176 88 A CA 1.581 53.185 52.037 -0.722 0.000 0.628 88 A CB -0.372 18.213 19.000 -0.691 0.000 0.816 88 A HN 0.563 nan 8.150 nan 0.000 0.444 89 H N -2.257 116.718 119.070 -0.158 0.000 2.604 89 H HA 0.199 4.754 4.556 -0.002 0.000 0.273 89 H C 1.979 177.243 175.328 -0.107 0.000 0.971 89 H CA 0.975 56.951 56.048 -0.119 0.000 1.249 89 H CB 0.501 30.222 29.762 -0.068 0.000 1.449 89 H HN 0.420 nan 8.280 nan 0.000 0.512 90 K N 0.598 120.986 120.400 -0.021 0.000 2.313 90 K HA 0.216 4.535 4.320 -0.002 0.000 0.215 90 K C 2.164 178.715 176.600 -0.083 0.000 1.109 90 K CA 0.743 57.003 56.287 -0.045 0.000 0.895 90 K CB 0.085 32.561 32.500 -0.041 0.000 1.234 90 K HN 0.112 nan 8.250 nan 0.000 0.463 91 A N 1.564 124.309 122.820 -0.125 0.000 1.902 91 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 91 A C 0.615 178.175 177.584 -0.041 0.000 1.181 91 A CA 1.393 53.355 52.037 -0.125 0.000 0.623 91 A CB -0.502 18.347 19.000 -0.250 0.000 0.818 91 A HN 0.561 nan 8.150 nan 0.000 0.443 92 R N -1.495 118.961 120.500 -0.073 0.000 3.225 92 R HA -0.128 4.211 4.340 -0.002 0.000 0.245 92 R C -0.751 175.641 176.300 0.153 0.000 0.928 92 R CA 0.371 56.426 56.100 -0.075 0.000 0.632 92 R CB -2.073 28.179 30.300 -0.080 0.000 1.038 92 R HN 0.278 nan 8.270 nan 0.000 0.461 93 V N 0.894 120.935 119.914 0.212 0.000 2.614 93 V HA 0.005 4.124 4.120 -0.002 0.000 0.291 93 V C 1.178 177.474 176.094 0.336 0.000 1.049 93 V CA -0.192 62.101 62.300 -0.013 0.000 1.038 93 V CB 1.236 32.901 31.823 -0.262 0.000 0.980 93 V HN 0.267 nan 8.190 nan 0.000 0.481 94 D N 5.785 126.326 120.400 0.235 0.000 2.424 94 D HA 0.081 4.720 4.640 -0.002 0.000 0.244 94 D C -1.587 174.854 176.300 0.234 0.000 1.134 94 D CA -1.346 52.822 54.000 0.280 0.000 0.881 94 D CB 2.008 42.963 40.800 0.258 0.000 1.191 94 D HN 0.235 nan 8.370 nan 0.000 0.445 95 P HA -0.208 nan 4.420 nan 0.000 0.216 95 P C 1.556 178.953 177.300 0.162 0.000 1.154 95 P CA 1.376 64.516 63.100 0.066 0.000 0.865 95 P CB 0.016 31.637 31.700 -0.132 0.000 0.789 96 V N -2.419 117.546 119.914 0.085 0.000 2.688 96 V HA -0.268 3.851 4.120 -0.002 0.000 0.256 96 V C 1.523 177.627 176.094 0.017 0.000 1.084 96 V CA 2.240 64.564 62.300 0.040 0.000 1.103 96 V CB -1.911 29.926 31.823 0.023 0.000 0.688 96 V HN 0.048 nan 8.190 nan 0.000 0.480 97 N N 0.376 119.086 118.700 0.017 0.000 2.381 97 N HA 0.041 4.780 4.740 -0.002 0.000 0.182 97 N C 1.401 176.787 175.510 -0.207 0.000 1.025 97 N CA 1.562 54.538 53.050 -0.124 0.000 0.888 97 N CB -0.471 37.895 38.487 -0.201 0.000 0.965 97 N HN 0.582 nan 8.380 nan 0.000 0.438 98 F N 1.451 121.326 119.950 -0.125 0.000 2.134 98 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 98 F C 2.264 177.995 175.800 -0.115 0.000 1.097 98 F CA 1.118 59.040 58.000 -0.130 0.000 1.264 98 F CB -0.252 38.646 39.000 -0.169 0.000 1.001 98 F HN 0.074 nan 8.300 nan 0.000 0.479 99 K N 0.816 121.244 120.400 0.047 0.000 2.283 99 K HA -0.105 4.213 4.320 -0.002 0.000 0.202 99 K C 1.539 178.086 176.600 -0.089 0.000 1.048 99 K CA 1.520 57.796 56.287 -0.017 0.000 0.948 99 K CB -0.615 31.865 32.500 -0.034 0.000 0.742 99 K HN 0.323 nan 8.250 nan 0.000 0.458 100 L N 0.105 121.208 121.223 -0.201 0.000 2.131 100 L HA -0.021 4.318 4.340 -0.002 0.000 0.206 100 L C 2.352 179.141 176.870 -0.135 0.000 1.087 100 L CA 0.273 54.873 54.840 -0.400 0.000 0.767 100 L CB -0.457 41.209 42.059 -0.655 0.000 0.917 100 L HN 0.182 nan 8.230 nan 0.000 0.441 101 L N -0.508 120.658 121.223 -0.095 0.000 2.044 101 L HA -0.108 4.230 4.340 -0.002 0.000 0.205 101 L C 2.625 179.503 176.870 0.013 0.000 1.075 101 L CA 1.653 56.464 54.840 -0.049 0.000 0.747 101 L CB -0.522 41.477 42.059 -0.100 0.000 0.903 101 L HN 0.050 nan 8.230 nan 0.000 0.435 102 S N -0.972 114.746 115.700 0.030 0.000 2.368 102 S HA -0.359 4.110 4.470 -0.002 0.000 0.226 102 S C 1.972 176.636 174.600 0.108 0.000 1.044 102 S CA 1.825 60.067 58.200 0.070 0.000 1.062 102 S CB -0.747 62.495 63.200 0.070 0.000 0.931 102 S HN 0.784 nan 8.310 nan 0.000 0.440 103 H N 0.480 119.569 119.070 0.032 0.000 2.319 103 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 103 H C 2.125 177.504 175.328 0.085 0.000 1.092 103 H CA 1.978 58.069 56.048 0.071 0.000 1.302 103 H CB -0.778 29.026 29.762 0.071 0.000 1.373 103 H HN 0.412 nan 8.280 nan 0.000 0.497 104 C N 0.023 119.319 119.300 -0.007 0.000 2.432 104 C HA -0.020 4.439 4.460 -0.002 0.000 0.282 104 C C 2.725 177.660 174.990 -0.093 0.000 1.388 104 C CA 0.373 59.343 59.018 -0.080 0.000 1.777 104 C CB -1.135 26.634 27.740 0.047 0.000 1.882 104 C HN 0.534 nan 8.230 nan 0.000 0.520 105 L N 0.311 121.516 121.223 -0.030 0.000 2.109 105 L HA 0.022 4.361 4.340 -0.002 0.000 0.207 105 L C 2.318 179.179 176.870 -0.016 0.000 1.086 105 L CA 1.585 56.438 54.840 0.022 0.000 0.760 105 L CB -0.945 41.169 42.059 0.093 0.000 0.910 105 L HN 0.302 nan 8.230 nan 0.000 0.437 106 L N -1.999 119.201 121.223 -0.038 0.000 2.046 106 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 106 L C 2.427 179.095 176.870 -0.336 0.000 1.077 106 L CA 0.790 55.579 54.840 -0.085 0.000 0.747 106 L CB -0.478 41.606 42.059 0.042 0.000 0.896 106 L HN 0.065 nan 8.230 nan 0.000 0.432 107 V N -0.358 119.357 119.914 -0.332 0.000 2.261 107 V HA -0.304 3.814 4.120 -0.002 0.000 0.246 107 V C 2.570 178.465 176.094 -0.332 0.000 1.047 107 V CA 2.430 64.518 62.300 -0.354 0.000 1.015 107 V CB -0.745 30.885 31.823 -0.322 0.000 0.642 107 V HN 0.498 nan 8.190 nan 0.000 0.446 108 T N 0.551 114.961 114.554 -0.240 0.000 2.684 108 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 108 T C 1.879 176.422 174.700 -0.261 0.000 1.036 108 T CA 1.727 63.714 62.100 -0.188 0.000 1.148 108 T CB -0.348 68.451 68.868 -0.116 0.000 0.863 108 T HN 0.295 nan 8.240 nan 0.000 0.436 109 L N 0.759 121.799 121.223 -0.305 0.000 2.017 109 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 109 L C 3.133 179.702 176.870 -0.501 0.000 1.073 109 L CA 1.281 55.929 54.840 -0.319 0.000 0.745 109 L CB -0.815 41.163 42.059 -0.136 0.000 0.894 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N 0.219 122.492 122.820 -0.913 0.000 1.908 110 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 110 A C 2.443 179.735 177.584 -0.488 0.000 1.181 110 A CA 1.935 53.328 52.037 -1.073 0.000 0.627 110 A CB -0.723 17.579 19.000 -1.165 0.000 0.818 110 A HN 0.425 nan 8.150 nan 0.000 0.445 111 A N -2.406 120.156 122.820 -0.430 0.000 2.119 111 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 111 A C 1.865 179.159 177.584 -0.483 0.000 1.153 111 A CA 1.303 53.100 52.037 -0.401 0.000 0.692 111 A CB -0.550 18.199 19.000 -0.419 0.000 0.799 111 A HN 0.695 nan 8.150 nan 0.000 0.458 112 H N -1.742 117.105 119.070 -0.372 0.000 2.855 112 H HA 0.320 4.875 4.556 -0.002 0.000 0.259 112 H C -0.067 175.134 175.328 -0.211 0.000 0.972 112 H CA 0.292 56.128 56.048 -0.353 0.000 1.213 112 H CB 0.521 29.862 29.762 -0.702 0.000 1.451 112 H HN 0.299 nan 8.280 nan 0.000 0.484 113 L N 3.235 124.415 121.223 -0.070 0.000 2.784 113 L HA 0.203 4.541 4.340 -0.002 0.000 0.241 113 L C -1.673 175.218 176.870 0.035 0.000 1.352 113 L CA -1.284 53.558 54.840 0.002 0.000 0.911 113 L CB 1.243 43.330 42.059 0.047 0.000 1.227 113 L HN -0.050 nan 8.230 nan 0.000 0.501 114 P HA -0.228 nan 4.420 nan 0.000 0.216 114 P C 1.427 178.768 177.300 0.069 0.000 1.153 114 P CA 1.567 64.685 63.100 0.031 0.000 0.858 114 P CB 0.501 32.195 31.700 -0.010 0.000 0.789 115 A N 0.627 123.476 122.820 0.049 0.000 1.968 115 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 115 A C 2.084 179.704 177.584 0.061 0.000 1.169 115 A CA 1.232 53.296 52.037 0.046 0.000 0.638 115 A CB -0.689 18.327 19.000 0.027 0.000 0.812 115 A HN 0.202 nan 8.150 nan 0.000 0.446 116 E N -1.117 119.134 120.200 0.084 0.000 2.318 116 E HA -0.004 4.345 4.350 -0.002 0.000 0.193 116 E C 0.194 176.870 176.600 0.127 0.000 0.998 116 E CA -0.031 56.423 56.400 0.090 0.000 0.859 116 E CB -0.429 29.324 29.700 0.089 0.000 0.812 116 E HN 0.514 nan 8.360 nan 0.000 0.492 117 F N 4.440 124.392 119.950 0.004 0.000 2.626 117 F HA 0.022 4.549 4.527 -0.001 0.000 0.374 117 F C 0.590 176.408 175.800 0.030 0.000 1.184 117 F CA -0.199 57.804 58.000 0.005 0.000 1.339 117 F CB -0.571 38.408 39.000 -0.035 0.000 1.730 117 F HN -0.200 nan 8.300 nan 0.000 0.650 118 T N 0.071 114.556 114.554 -0.115 0.000 2.849 118 T HA 0.265 4.614 4.350 -0.002 0.000 0.284 118 T C -1.514 173.065 174.700 -0.202 0.000 1.004 118 T CA -1.693 60.345 62.100 -0.103 0.000 1.021 118 T CB 1.376 70.215 68.868 -0.048 0.000 1.013 118 T HN 0.045 nan 8.240 nan 0.000 0.527 119 P HA -0.100 nan 4.420 nan 0.000 0.215 119 P C 1.662 178.890 177.300 -0.120 0.000 1.157 119 P CA 1.778 64.817 63.100 -0.101 0.000 0.874 119 P CB -0.310 31.355 31.700 -0.058 0.000 0.790 120 A N -0.915 121.850 122.820 -0.092 0.000 1.898 120 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 120 A C 2.338 179.876 177.584 -0.076 0.000 1.181 120 A CA 1.712 53.706 52.037 -0.072 0.000 0.620 120 A CB -1.617 17.355 19.000 -0.047 0.000 0.819 120 A HN 0.034 nan 8.150 nan 0.000 0.442 121 V N -0.512 119.338 119.914 -0.107 0.000 2.358 121 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 121 V C 2.381 178.397 176.094 -0.130 0.000 1.047 121 V CA 2.213 64.454 62.300 -0.099 0.000 1.035 121 V CB -1.045 30.727 31.823 -0.084 0.000 0.658 121 V HN 0.854 nan 8.190 nan 0.000 0.452 122 H N 0.324 119.103 119.070 -0.486 0.000 2.289 122 H HA -0.230 4.325 4.556 -0.001 0.000 0.296 122 H C 2.269 177.510 175.328 -0.145 0.000 1.091 122 H CA 1.690 57.401 56.048 -0.561 0.000 1.274 122 H CB 0.041 29.383 29.762 -0.699 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N 0.113 122.920 122.820 -0.021 0.000 1.883 123 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 123 A C 2.619 180.227 177.584 0.040 0.000 1.186 123 A CA 1.950 53.964 52.037 -0.039 0.000 0.624 123 A CB -0.924 18.028 19.000 -0.080 0.000 0.822 123 A HN 0.517 nan 8.150 nan 0.000 0.444 124 S N -0.287 115.434 115.700 0.035 0.000 2.368 124 S HA -0.079 4.390 4.470 -0.002 0.000 0.225 124 S C 1.837 176.515 174.600 0.130 0.000 1.030 124 S CA 1.386 59.621 58.200 0.058 0.000 0.999 124 S CB -0.424 62.788 63.200 0.020 0.000 0.844 124 S HN 0.488 nan 8.310 nan 0.000 0.459 125 L N 0.884 122.203 121.223 0.160 0.000 2.093 125 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 125 L C 2.342 179.394 176.870 0.304 0.000 1.085 125 L CA 1.372 56.370 54.840 0.264 0.000 0.755 125 L CB -0.489 41.743 42.059 0.288 0.000 0.904 125 L HN 0.289 nan 8.230 nan 0.000 0.435 126 D N 0.155 120.707 120.400 0.254 0.000 2.084 126 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 126 D C 2.150 178.538 176.300 0.145 0.000 0.985 126 D CA 1.316 55.445 54.000 0.214 0.000 0.826 126 D CB 0.187 41.119 40.800 0.220 0.000 0.978 126 D HN 0.063 nan 8.370 nan 0.000 0.456 127 K N -0.756 119.720 120.400 0.127 0.000 2.103 127 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 127 K C 2.034 178.706 176.600 0.119 0.000 1.048 127 K CA 0.921 57.263 56.287 0.092 0.000 0.930 127 K CB -0.313 32.232 32.500 0.076 0.000 0.716 127 K HN 0.200 nan 8.250 nan 0.000 0.444 128 F N 1.755 121.715 119.950 0.017 0.000 2.075 128 F HA -0.141 4.384 4.527 -0.003 0.000 0.297 128 F C 1.730 177.522 175.800 -0.014 0.000 1.113 128 F CA 1.326 59.323 58.000 -0.004 0.000 1.218 128 F CB -0.320 38.680 39.000 -0.001 0.000 0.984 128 F HN -0.135 nan 8.300 nan 0.000 0.472 129 L N 0.030 121.210 121.223 -0.072 0.000 2.131 129 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 129 L C 2.744 179.515 176.870 -0.164 0.000 1.092 129 L CA 1.056 55.786 54.840 -0.183 0.000 0.759 129 L CB -1.138 40.934 42.059 0.021 0.000 0.903 129 L HN 0.299 nan 8.230 nan 0.000 0.435 130 A N -0.944 121.824 122.820 -0.086 0.000 1.930 130 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 130 A C 2.524 180.022 177.584 -0.144 0.000 1.175 130 A CA 1.967 53.953 52.037 -0.085 0.000 0.627 130 A CB -0.489 18.489 19.000 -0.037 0.000 0.815 130 A HN 0.335 nan 8.150 nan 0.000 0.443 131 S N -0.557 115.043 115.700 -0.166 0.000 2.355 131 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 131 S C 1.937 176.385 174.600 -0.253 0.000 1.031 131 S CA 1.356 59.449 58.200 -0.178 0.000 0.993 131 S CB -0.399 62.720 63.200 -0.135 0.000 0.859 131 S HN 0.334 nan 8.310 nan 0.000 0.453 132 V N 1.555 121.240 119.914 -0.381 0.000 2.287 132 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 132 V C 2.434 178.352 176.094 -0.292 0.000 1.053 132 V CA 1.956 64.030 62.300 -0.376 0.000 1.027 132 V CB -0.906 30.607 31.823 -0.517 0.000 0.646 132 V HN 0.420 nan 8.190 nan 0.000 0.447 133 S N -0.405 115.134 115.700 -0.267 0.000 2.370 133 S HA -0.213 4.255 4.470 -0.002 0.000 0.226 133 S C 2.063 176.392 174.600 -0.452 0.000 1.033 133 S CA 1.990 59.995 58.200 -0.324 0.000 1.011 133 S CB -0.429 62.668 63.200 -0.172 0.000 0.852 133 S HN 0.709 nan 8.310 nan 0.000 0.457 134 T N 1.866 116.231 114.554 -0.315 0.000 2.788 134 T HA -0.040 4.308 4.350 -0.002 0.000 0.268 134 T C 1.916 176.452 174.700 -0.274 0.000 1.044 134 T CA 1.104 63.035 62.100 -0.281 0.000 1.139 134 T CB -0.343 68.413 68.868 -0.186 0.000 0.867 134 T HN 0.189 nan 8.240 nan 0.000 0.454 135 V N 1.610 121.377 119.914 -0.245 0.000 2.270 135 V HA -0.074 4.045 4.120 -0.002 0.000 0.245 135 V C 2.469 178.432 176.094 -0.218 0.000 1.043 135 V CA 1.400 63.585 62.300 -0.192 0.000 1.014 135 V CB -0.678 31.053 31.823 -0.153 0.000 0.645 135 V HN 0.443 nan 8.190 nan 0.000 0.447 136 L N -0.305 120.739 121.223 -0.299 0.000 2.349 136 L HA -0.159 4.180 4.340 -0.002 0.000 0.220 136 L C 2.128 178.786 176.870 -0.353 0.000 1.130 136 L CA 1.549 56.198 54.840 -0.318 0.000 0.791 136 L CB -0.601 41.202 42.059 -0.427 0.000 0.918 136 L HN 0.353 nan 8.230 nan 0.000 0.444 137 T N -1.961 112.275 114.554 -0.529 0.000 3.044 137 T HA 0.017 4.366 4.350 -0.002 0.000 0.260 137 T C 1.810 176.310 174.700 -0.332 0.000 1.019 137 T CA 0.674 62.354 62.100 -0.699 0.000 0.921 137 T CB 0.244 68.509 68.868 -1.004 0.000 1.053 137 T HN 0.454 nan 8.240 nan 0.000 0.533 138 S N 1.531 117.120 115.700 -0.185 0.000 2.419 138 S HA -0.010 4.459 4.470 -0.002 0.000 0.233 138 S C 1.487 176.083 174.600 -0.008 0.000 1.016 138 S CA 0.785 58.927 58.200 -0.097 0.000 0.974 138 S CB -0.261 62.885 63.200 -0.089 0.000 0.786 138 S HN 0.394 nan 8.310 nan 0.000 0.492 139 K N -0.301 120.129 120.400 0.050 0.000 2.437 139 K HA 0.314 4.633 4.320 -0.002 0.000 0.205 139 K C 0.499 177.157 176.600 0.097 0.000 1.026 139 K CA -0.230 56.090 56.287 0.055 0.000 1.153 139 K CB -0.044 32.449 32.500 -0.012 0.000 0.863 139 K HN 0.419 nan 8.250 nan 0.000 0.502 140 Y N 1.820 122.070 120.300 -0.083 0.000 2.224 140 Y HA -0.210 4.339 4.550 -0.002 0.000 0.289 140 Y C 1.089 176.987 175.900 -0.003 0.000 1.146 140 Y CA 0.709 58.777 58.100 -0.052 0.000 1.182 140 Y CB 0.330 38.756 38.460 -0.057 0.000 0.983 140 Y HN 0.130 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.585 120.500 0.141 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.153 56.100 0.087 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535