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 2wjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSYEIALIG NPNVGKSTIF NALTGENVYI GNWPGVTVEK KEGEFEYNGE DATA SEQUENCE KFKVVDLPGV YSLTANSIDE IIARDYIINE KPDLVVNIVD ATALERNLYL DATA SEQUENCE TLQLMEMGAN LLLALNKMDL AKSLGIEIDV DKLEKILGVK VVPLSAAKKM DATA SEQUENCE GIEELKKAIS IAVKDL 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 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 2.076 122.372 120.400 -0.173 0.000 2.297 2 K HA 0.464 4.783 4.320 -0.001 0.000 0.286 2 K C -1.083 175.238 176.600 -0.464 0.000 1.053 2 K CA 0.028 56.142 56.287 -0.288 0.000 0.940 2 K CB 1.142 33.491 32.500 -0.252 0.000 1.019 2 K HN 0.562 nan 8.250 nan 0.000 0.475 3 S N 3.342 118.705 115.700 -0.562 0.000 2.532 3 S HA 0.543 5.012 4.470 -0.001 0.000 0.301 3 S C -1.609 172.491 174.600 -0.833 0.000 1.083 3 S CA -0.631 57.219 58.200 -0.584 0.000 1.025 3 S CB 0.457 63.464 63.200 -0.323 0.000 1.056 3 S HN 0.469 nan 8.310 nan 0.000 0.494 4 Y N 1.041 121.093 120.300 -0.413 0.000 2.536 4 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 4 Y C 0.144 175.965 175.900 -0.131 0.000 1.000 4 Y CA -0.891 57.050 58.100 -0.264 0.000 1.051 4 Y CB 1.508 39.784 38.460 -0.307 0.000 1.259 4 Y HN 0.599 nan 8.280 nan 0.000 0.468 5 E N 2.460 122.742 120.200 0.137 0.000 2.145 5 E HA 0.568 4.917 4.350 -0.001 0.000 0.270 5 E C -1.621 175.093 176.600 0.190 0.000 0.906 5 E CA -0.512 55.965 56.400 0.129 0.000 0.761 5 E CB 1.060 30.820 29.700 0.101 0.000 1.116 5 E HN 0.558 nan 8.360 nan 0.000 0.408 6 I N 2.396 123.089 120.570 0.205 0.000 2.740 6 I HA 0.554 4.723 4.170 -0.001 0.000 0.303 6 I C -0.614 175.638 176.117 0.224 0.000 1.044 6 I CA -0.548 60.886 61.300 0.224 0.000 1.064 6 I CB 2.134 40.283 38.000 0.248 0.000 1.249 6 I HN 0.527 nan 8.210 nan 0.000 0.433 7 A N 5.558 128.501 122.820 0.206 0.000 2.449 7 A HA 0.889 5.209 4.320 -0.001 0.000 0.302 7 A C -1.310 176.347 177.584 0.122 0.000 1.048 7 A CA -0.566 51.557 52.037 0.144 0.000 0.708 7 A CB 1.110 20.174 19.000 0.105 0.000 1.274 7 A HN 0.608 nan 8.150 nan 0.000 0.410 8 L N 2.462 123.747 121.223 0.104 0.000 2.309 8 L HA 0.739 5.078 4.340 -0.001 0.000 0.282 8 L C -0.373 176.514 176.870 0.028 0.000 1.036 8 L CA -0.470 54.422 54.840 0.086 0.000 0.806 8 L CB 1.411 43.548 42.059 0.129 0.000 1.220 8 L HN 0.723 nan 8.230 nan 0.000 0.429 9 I N 1.084 121.666 120.570 0.021 0.000 2.752 9 I HA 0.823 4.992 4.170 -0.001 0.000 0.295 9 I C -0.606 175.505 176.117 -0.009 0.000 1.219 9 I CA -0.066 61.227 61.300 -0.011 0.000 1.030 9 I CB 2.375 40.370 38.000 -0.009 0.000 1.259 9 I HN 0.734 nan 8.210 nan 0.000 0.423 10 G N 4.455 113.233 108.800 -0.036 0.000 2.488 10 G HA2 0.252 4.211 3.960 -0.001 0.000 0.301 10 G HA3 0.252 4.211 3.960 -0.001 0.000 0.301 10 G C -1.730 173.112 174.900 -0.096 0.000 1.339 10 G CA -0.935 44.142 45.100 -0.038 0.000 0.803 10 G HN 0.680 nan 8.290 nan 0.000 0.482 11 N N 0.570 119.205 118.700 -0.108 0.000 2.260 11 N HA 0.327 5.067 4.740 -0.001 0.000 0.230 11 N C -2.458 172.888 175.510 -0.273 0.000 1.323 11 N CA -0.732 52.155 53.050 -0.271 0.000 0.897 11 N CB 0.490 38.889 38.487 -0.146 0.000 1.146 11 N HN 0.180 nan 8.380 nan 0.000 0.460 12 P HA 0.103 nan 4.420 nan 0.000 0.272 12 P C -0.879 176.362 177.300 -0.099 0.000 1.223 12 P CA 0.116 63.079 63.100 -0.228 0.000 0.784 12 P CB 0.297 31.849 31.700 -0.246 0.000 0.923 13 N N -1.131 117.538 118.700 -0.051 0.000 2.740 13 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 13 N C 0.343 175.851 175.510 -0.003 0.000 1.062 13 N CA 0.545 53.587 53.050 -0.012 0.000 0.704 13 N CB -1.647 36.847 38.487 0.011 0.000 0.968 13 N HN 0.287 nan 8.380 nan 0.000 0.547 14 V N -3.921 115.985 119.914 -0.012 0.000 3.578 14 V HA 0.602 4.722 4.120 -0.001 0.000 0.290 14 V C 1.495 177.591 176.094 0.005 0.000 1.376 14 V CA 0.709 63.009 62.300 0.000 0.000 1.083 14 V CB 0.551 32.372 31.823 -0.003 0.000 0.911 14 V HN 0.581 nan 8.190 nan 0.000 0.433 15 G N 1.501 110.304 108.800 0.005 0.000 2.142 15 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.225 15 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.225 15 G C 0.729 175.643 174.900 0.023 0.000 1.015 15 G CA 0.633 45.741 45.100 0.013 0.000 0.716 15 G HN 0.703 nan 8.290 nan 0.000 0.508 16 K N 0.270 120.682 120.400 0.020 0.000 2.097 16 K HA 0.058 4.377 4.320 -0.001 0.000 0.205 16 K C 2.568 179.215 176.600 0.078 0.000 1.050 16 K CA 1.817 58.128 56.287 0.040 0.000 0.938 16 K CB -0.297 32.212 32.500 0.014 0.000 0.718 16 K HN 0.273 nan 8.250 nan 0.000 0.442 17 S N 0.234 115.966 115.700 0.053 0.000 2.368 17 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 17 S C 1.822 176.500 174.600 0.131 0.000 1.030 17 S CA 1.800 60.049 58.200 0.082 0.000 0.999 17 S CB -0.395 62.828 63.200 0.037 0.000 0.844 17 S HN 0.468 nan 8.310 nan 0.000 0.459 18 T N 2.388 116.991 114.554 0.081 0.000 2.720 18 T HA 0.005 4.355 4.350 -0.001 0.000 0.268 18 T C 1.706 176.448 174.700 0.069 0.000 1.037 18 T CA 1.076 63.215 62.100 0.066 0.000 1.144 18 T CB -0.349 68.541 68.868 0.035 0.000 0.864 18 T HN 0.309 nan 8.240 nan 0.000 0.444 19 I N 0.073 120.688 120.570 0.074 0.000 2.252 19 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 19 I C 2.082 178.248 176.117 0.082 0.000 1.102 19 I CA 1.119 62.451 61.300 0.053 0.000 1.385 19 I CB -0.319 37.707 38.000 0.044 0.000 1.064 19 I HN 0.173 nan 8.210 nan 0.000 0.414 20 F N 2.389 122.346 119.950 0.011 0.000 2.069 20 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 20 F C 2.355 178.177 175.800 0.035 0.000 1.113 20 F CA 1.848 59.869 58.000 0.034 0.000 1.214 20 F CB -0.415 38.609 39.000 0.041 0.000 0.978 20 F HN 0.079 nan 8.300 nan 0.000 0.474 21 N N 0.885 119.683 118.700 0.164 0.000 2.094 21 N HA -0.205 4.535 4.740 -0.001 0.000 0.191 21 N C 1.950 177.424 175.510 -0.061 0.000 1.023 21 N CA 1.729 54.806 53.050 0.045 0.000 0.857 21 N CB -0.985 37.565 38.487 0.105 0.000 1.013 21 N HN 0.463 nan 8.380 nan 0.000 0.426 22 A N 0.479 123.271 122.820 -0.046 0.000 1.929 22 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 22 A C 2.212 179.724 177.584 -0.120 0.000 1.176 22 A CA 0.706 52.703 52.037 -0.066 0.000 0.628 22 A CB -0.567 18.401 19.000 -0.053 0.000 0.816 22 A HN 0.169 nan 8.150 nan 0.000 0.444 23 L N 0.565 121.692 121.223 -0.161 0.000 2.093 23 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 23 L C 1.640 178.419 176.870 -0.150 0.000 1.085 23 L CA 2.057 56.762 54.840 -0.225 0.000 0.755 23 L CB -0.723 41.223 42.059 -0.189 0.000 0.904 23 L HN 0.552 nan 8.230 nan 0.000 0.435 24 T N -2.987 111.429 114.554 -0.230 0.000 2.934 24 T HA 0.612 4.961 4.350 -0.001 0.000 0.283 24 T C 0.596 175.243 174.700 -0.087 0.000 1.005 24 T CA -0.409 61.581 62.100 -0.183 0.000 1.041 24 T CB 1.244 69.827 68.868 -0.475 0.000 1.042 24 T HN 0.267 nan 8.240 nan 0.000 0.505 25 G N 0.406 109.194 108.800 -0.019 0.000 2.631 25 G HA2 0.240 4.199 3.960 -0.001 0.000 0.271 25 G HA3 0.240 4.199 3.960 -0.001 0.000 0.271 25 G C 0.723 175.620 174.900 -0.005 0.000 1.302 25 G CA -0.573 44.528 45.100 0.002 0.000 1.002 25 G HN 0.792 nan 8.290 nan 0.000 0.519 26 E N -0.454 119.752 120.200 0.011 0.000 2.347 26 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 26 E C 1.112 177.730 176.600 0.030 0.000 1.008 26 E CA 0.120 56.532 56.400 0.019 0.000 0.852 26 E CB -0.073 29.637 29.700 0.017 0.000 0.783 26 E HN 0.572 nan 8.360 nan 0.000 0.505 27 N N 1.520 120.239 118.700 0.031 0.000 3.103 27 N HA 0.045 4.784 4.740 -0.001 0.000 0.305 27 N C -0.848 174.703 175.510 0.068 0.000 1.232 27 N CA -0.204 52.871 53.050 0.043 0.000 1.190 27 N CB 0.238 38.749 38.487 0.040 0.000 1.461 27 N HN -0.195 nan 8.380 nan 0.000 0.538 28 V N 3.330 123.296 119.914 0.087 0.000 2.465 28 V HA 0.061 4.181 4.120 -0.001 0.000 0.279 28 V C -0.053 176.139 176.094 0.163 0.000 1.045 28 V CA -0.655 61.739 62.300 0.157 0.000 0.938 28 V CB 0.498 32.454 31.823 0.221 0.000 0.986 28 V HN 0.368 nan 8.190 nan 0.000 0.467 29 Y N 6.145 126.488 120.300 0.072 0.000 2.377 29 Y HA 0.446 4.996 4.550 -0.001 0.000 0.330 29 Y C -0.011 175.901 175.900 0.020 0.000 1.108 29 Y CA -0.621 57.498 58.100 0.031 0.000 1.308 29 Y CB 0.566 39.032 38.460 0.009 0.000 1.216 29 Y HN 0.513 nan 8.280 nan 0.000 0.518 30 I N 7.301 127.689 120.570 -0.302 0.000 2.437 30 I HA 0.450 4.620 4.170 -0.001 0.000 0.279 30 I C 0.294 176.272 176.117 -0.232 0.000 1.028 30 I CA -0.173 61.049 61.300 -0.130 0.000 1.142 30 I CB 0.657 38.597 38.000 -0.100 0.000 1.266 30 I HN 0.845 nan 8.210 nan 0.000 0.461 31 G N 4.605 113.476 108.800 0.118 0.000 3.166 31 G HA2 0.507 4.467 3.960 -0.001 0.000 0.267 31 G HA3 0.507 4.467 3.960 -0.001 0.000 0.267 31 G C -1.325 173.606 174.900 0.052 0.000 1.256 31 G CA -0.463 44.750 45.100 0.188 0.000 0.859 31 G HN 0.393 nan 8.290 nan 0.000 0.590 32 N N -1.184 117.528 118.700 0.020 0.000 2.265 32 N HA 0.485 5.224 4.740 -0.001 0.000 0.300 32 N C -1.201 174.270 175.510 -0.064 0.000 1.148 32 N CA -0.567 52.481 53.050 -0.004 0.000 0.772 32 N CB 1.436 39.959 38.487 0.061 0.000 1.434 32 N HN 0.534 nan 8.380 nan 0.000 0.481 33 W N 0.806 122.126 121.300 0.034 0.000 2.129 33 W HA 0.346 5.005 4.660 -0.001 0.000 0.349 33 W C -1.730 174.808 176.519 0.032 0.000 1.279 33 W CA -1.113 56.250 57.345 0.030 0.000 1.306 33 W CB -0.247 29.223 29.460 0.017 0.000 1.140 33 W HN 0.331 nan 8.180 nan 0.000 0.613 34 P HA 0.096 nan 4.420 nan 0.000 0.267 34 P C 0.604 177.989 177.300 0.141 0.000 1.209 34 P CA 1.229 64.436 63.100 0.178 0.000 0.763 34 P CB 0.357 32.159 31.700 0.170 0.000 0.816 35 G N 1.397 110.256 108.800 0.099 0.000 2.180 35 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.263 35 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.263 35 G C 0.057 175.001 174.900 0.074 0.000 0.989 35 G CA 0.293 45.437 45.100 0.073 0.000 0.692 35 G HN 0.645 nan 8.290 nan 0.000 0.526 36 V N -0.952 119.023 119.914 0.101 0.000 3.159 36 V HA 0.782 4.902 4.120 -0.001 0.000 0.308 36 V C 1.406 177.564 176.094 0.107 0.000 1.190 36 V CA 0.809 63.166 62.300 0.095 0.000 1.037 36 V CB 2.098 33.980 31.823 0.098 0.000 1.060 36 V HN 0.790 nan 8.190 nan 0.000 0.437 37 T N 0.199 114.805 114.554 0.086 0.000 3.057 37 T HA 0.139 4.488 4.350 -0.001 0.000 0.254 37 T C 0.586 175.346 174.700 0.100 0.000 1.094 37 T CA 0.364 62.511 62.100 0.078 0.000 1.088 37 T CB -0.046 68.852 68.868 0.050 0.000 0.934 37 T HN 0.467 nan 8.240 nan 0.000 0.497 38 V N 3.884 123.873 119.914 0.125 0.000 2.678 38 V HA 0.029 4.149 4.120 -0.001 0.000 0.304 38 V C 0.542 176.785 176.094 0.247 0.000 1.086 38 V CA -0.122 62.277 62.300 0.165 0.000 1.246 38 V CB -0.677 31.240 31.823 0.158 0.000 0.861 38 V HN 0.696 nan 8.190 nan 0.000 0.491 39 E N 4.603 124.899 120.200 0.160 0.000 2.383 39 E HA 0.280 4.630 4.350 -0.001 0.000 0.264 39 E C -0.121 176.521 176.600 0.071 0.000 1.050 39 E CA -0.505 55.950 56.400 0.091 0.000 0.896 39 E CB 0.596 30.319 29.700 0.038 0.000 0.982 39 E HN 0.596 nan 8.360 nan 0.000 0.424 40 K N 2.841 123.117 120.400 -0.207 0.000 2.484 40 K HA 0.154 4.473 4.320 -0.001 0.000 0.226 40 K C -0.836 175.598 176.600 -0.277 0.000 1.031 40 K CA -0.488 55.446 56.287 -0.588 0.000 1.026 40 K CB 0.361 31.943 32.500 -1.531 0.000 1.412 40 K HN 0.375 nan 8.250 nan 0.000 0.492 41 K N 3.357 123.660 120.400 -0.161 0.000 2.322 41 K HA 0.062 4.382 4.320 -0.001 0.000 0.283 41 K C -0.260 176.333 176.600 -0.011 0.000 1.042 41 K CA 0.089 56.334 56.287 -0.070 0.000 0.958 41 K CB 0.847 33.222 32.500 -0.207 0.000 0.984 41 K HN 0.661 nan 8.250 nan 0.000 0.473 42 E N 1.208 121.553 120.200 0.242 0.000 2.408 42 E HA 0.691 5.041 4.350 -0.001 0.000 0.275 42 E C -0.442 176.385 176.600 0.379 0.000 0.935 42 E CA -1.271 55.332 56.400 0.339 0.000 0.775 42 E CB 2.093 31.826 29.700 0.056 0.000 1.277 42 E HN 0.608 nan 8.360 nan 0.000 0.455 43 G N 0.346 109.293 108.800 0.246 0.000 2.753 43 G HA2 0.578 4.538 3.960 -0.001 0.000 0.303 43 G HA3 0.578 4.538 3.960 -0.001 0.000 0.303 43 G C -1.560 173.367 174.900 0.046 0.000 1.242 43 G CA -0.604 44.546 45.100 0.083 0.000 0.810 43 G HN 0.755 nan 8.290 nan 0.000 0.515 44 E N -1.480 118.738 120.200 0.031 0.000 2.401 44 E HA 0.609 4.958 4.350 -0.001 0.000 0.280 44 E C -1.652 175.033 176.600 0.140 0.000 1.039 44 E CA -1.034 55.388 56.400 0.035 0.000 0.814 44 E CB 2.169 31.873 29.700 0.005 0.000 1.275 44 E HN 0.821 nan 8.360 nan 0.000 0.448 45 F N -1.012 119.007 119.950 0.116 0.000 2.629 45 F HA 0.706 5.234 4.527 0.000 0.000 0.316 45 F C -0.817 175.129 175.800 0.243 0.000 1.081 45 F CA -1.188 56.880 58.000 0.114 0.000 0.954 45 F CB 1.799 40.826 39.000 0.044 0.000 1.337 45 F HN 0.568 nan 8.300 nan 0.000 0.474 46 E N 1.283 121.732 120.200 0.414 0.000 2.171 46 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 46 E C -2.301 174.599 176.600 0.500 0.000 0.916 46 E CA -0.737 55.891 56.400 0.381 0.000 0.774 46 E CB 1.728 31.549 29.700 0.203 0.000 1.128 46 E HN 0.745 nan 8.360 nan 0.000 0.403 47 Y N 4.436 125.000 120.300 0.440 0.000 2.406 47 Y HA 0.277 4.826 4.550 -0.001 0.000 0.340 47 Y C -0.359 175.710 175.900 0.283 0.000 0.975 47 Y CA -0.859 57.411 58.100 0.284 0.000 1.056 47 Y CB 1.327 39.868 38.460 0.135 0.000 1.210 47 Y HN 0.749 nan 8.280 nan 0.000 0.448 48 N N 4.036 122.431 118.700 -0.508 0.000 2.716 48 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 48 N C 0.851 176.367 175.510 0.009 0.000 1.033 48 N CA 1.801 54.710 53.050 -0.236 0.000 0.727 48 N CB -1.078 37.338 38.487 -0.118 0.000 0.950 48 N HN 1.359 nan 8.380 nan 0.000 0.541 49 G N -1.377 107.439 108.800 0.026 0.000 2.162 49 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 49 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 49 G C -0.164 174.783 174.900 0.078 0.000 0.976 49 G CA 0.775 45.903 45.100 0.047 0.000 0.655 49 G HN 0.598 nan 8.290 nan 0.000 0.533 50 E N -0.277 120.026 120.200 0.173 0.000 2.202 50 E HA 0.560 4.909 4.350 -0.001 0.000 0.272 50 E C -0.242 176.400 176.600 0.070 0.000 0.951 50 E CA -1.012 55.447 56.400 0.097 0.000 0.813 50 E CB 1.565 31.363 29.700 0.163 0.000 1.151 50 E HN 0.085 nan 8.360 nan 0.000 0.398 51 K N 1.813 122.106 120.400 -0.178 0.000 2.201 51 K HA 0.315 4.634 4.320 -0.001 0.000 0.278 51 K C -1.597 174.731 176.600 -0.453 0.000 1.027 51 K CA -0.089 56.094 56.287 -0.173 0.000 0.909 51 K CB 0.370 32.774 32.500 -0.159 0.000 1.062 51 K HN 0.313 nan 8.250 nan 0.000 0.465 52 F N 4.127 123.875 119.950 -0.337 0.000 2.445 52 F HA 0.361 4.888 4.527 0.000 0.000 0.348 52 F C 0.096 175.663 175.800 -0.389 0.000 1.125 52 F CA -0.889 56.816 58.000 -0.492 0.000 0.983 52 F CB 1.491 39.760 39.000 -1.218 0.000 1.198 52 F HN 0.180 nan 8.300 nan 0.000 0.436 53 K N 3.446 123.809 120.400 -0.061 0.000 2.234 53 K HA 0.595 4.914 4.320 -0.001 0.000 0.282 53 K C -0.771 175.880 176.600 0.086 0.000 1.039 53 K CA -0.592 55.696 56.287 0.001 0.000 0.928 53 K CB 2.151 34.647 32.500 -0.005 0.000 1.039 53 K HN 0.307 nan 8.250 nan 0.000 0.470 54 V N 3.211 123.203 119.914 0.130 0.000 2.531 54 V HA 0.261 4.381 4.120 -0.001 0.000 0.301 54 V C -0.342 175.943 176.094 0.318 0.000 1.034 54 V CA -0.998 61.441 62.300 0.231 0.000 0.865 54 V CB 1.861 33.831 31.823 0.245 0.000 0.995 54 V HN 0.459 nan 8.190 nan 0.000 0.424 55 V N 2.855 122.919 119.914 0.251 0.000 2.459 55 V HA 0.441 4.560 4.120 -0.001 0.000 0.295 55 V C -0.508 175.648 176.094 0.103 0.000 1.029 55 V CA -0.572 61.818 62.300 0.149 0.000 0.874 55 V CB 2.082 33.903 31.823 -0.003 0.000 0.985 55 V HN 0.909 nan 8.190 nan 0.000 0.438 56 D N 4.313 124.674 120.400 -0.066 0.000 2.428 56 D HA 0.375 5.015 4.640 -0.001 0.000 0.221 56 D C -0.037 176.254 176.300 -0.016 0.000 1.123 56 D CA -0.144 53.759 54.000 -0.162 0.000 0.869 56 D CB 0.480 40.887 40.800 -0.655 0.000 1.032 56 D HN 0.385 nan 8.370 nan 0.000 0.506 57 L N 4.036 125.245 121.223 -0.022 0.000 2.464 57 L HA 0.340 4.679 4.340 -0.001 0.000 0.264 57 L C -1.747 175.066 176.870 -0.096 0.000 1.199 57 L CA -1.762 53.034 54.840 -0.072 0.000 0.818 57 L CB 0.123 42.082 42.059 -0.167 0.000 1.102 57 L HN 0.265 nan 8.230 nan 0.000 0.473 58 P HA 0.081 nan 4.420 nan 0.000 0.272 58 P C -0.246 176.970 177.300 -0.139 0.000 1.223 58 P CA -0.297 62.717 63.100 -0.143 0.000 0.784 58 P CB 0.512 32.094 31.700 -0.196 0.000 0.923 59 G N 0.884 109.604 108.800 -0.135 0.000 2.358 59 G HA2 0.500 4.459 3.960 -0.001 0.000 0.273 59 G HA3 0.500 4.459 3.960 -0.001 0.000 0.273 59 G C -0.436 174.328 174.900 -0.227 0.000 1.215 59 G CA -0.191 44.806 45.100 -0.171 0.000 0.910 59 G HN 0.470 nan 8.290 nan 0.000 0.467 60 V N 0.651 120.419 119.914 -0.243 0.000 3.049 60 V HA 0.535 4.654 4.120 -0.001 0.000 0.309 60 V C -0.144 175.805 176.094 -0.243 0.000 1.148 60 V CA -1.172 60.989 62.300 -0.232 0.000 0.990 60 V CB 1.437 33.199 31.823 -0.102 0.000 1.039 60 V HN 0.596 nan 8.190 nan 0.000 0.430 61 Y N 1.530 121.827 120.300 -0.004 0.000 2.510 61 Y HA 0.590 5.139 4.550 -0.002 0.000 0.273 61 Y C 1.401 177.341 175.900 0.066 0.000 1.119 61 Y CA 0.944 59.046 58.100 0.003 0.000 1.286 61 Y CB 0.686 39.113 38.460 -0.055 0.000 1.061 61 Y HN 0.859 nan 8.280 nan 0.000 0.542 62 S N -1.189 114.630 115.700 0.198 0.000 2.565 62 S HA 0.430 4.899 4.470 -0.001 0.000 0.269 62 S C -0.697 173.977 174.600 0.123 0.000 1.153 62 S CA -0.655 57.685 58.200 0.233 0.000 0.835 62 S CB 0.461 63.818 63.200 0.262 0.000 1.122 62 S HN 0.086 nan 8.310 nan 0.000 0.462 63 L N 2.251 123.540 121.223 0.111 0.000 2.791 63 L HA 0.301 4.640 4.340 -0.001 0.000 0.239 63 L C 0.097 176.998 176.870 0.052 0.000 1.203 63 L CA 0.075 54.947 54.840 0.054 0.000 1.002 63 L CB 0.333 42.413 42.059 0.035 0.000 1.295 63 L HN 0.530 nan 8.230 nan 0.000 0.504 64 T N 1.485 116.085 114.554 0.078 0.000 2.747 64 T HA 0.395 4.745 4.350 -0.001 0.000 0.301 64 T C 0.700 175.422 174.700 0.038 0.000 0.952 64 T CA -0.457 61.680 62.100 0.063 0.000 0.983 64 T CB 1.103 70.026 68.868 0.092 0.000 0.930 64 T HN 0.281 nan 8.240 nan 0.000 0.494 65 A N 4.366 127.199 122.820 0.021 0.000 2.550 65 A HA 0.079 4.398 4.320 -0.001 0.000 0.263 65 A C 1.047 178.636 177.584 0.009 0.000 1.065 65 A CA 0.135 52.177 52.037 0.008 0.000 0.786 65 A CB -0.177 18.825 19.000 0.003 0.000 0.985 65 A HN 0.872 nan 8.150 nan 0.000 0.518 66 N N -0.025 118.678 118.700 0.005 0.000 1.997 66 N HA 0.083 4.822 4.740 -0.001 0.000 0.225 66 N C -0.840 174.670 175.510 -0.000 0.000 1.383 66 N CA 0.742 53.795 53.050 0.005 0.000 0.770 66 N CB 0.698 39.192 38.487 0.011 0.000 1.178 66 N HN 0.884 nan 8.380 nan 0.000 0.515 67 S N -1.060 114.634 115.700 -0.009 0.000 2.565 67 S HA 0.427 4.896 4.470 -0.001 0.000 0.274 67 S C 0.846 175.426 174.600 -0.034 0.000 1.144 67 S CA -0.736 57.454 58.200 -0.017 0.000 0.849 67 S CB 0.628 63.819 63.200 -0.015 0.000 1.103 67 S HN -0.028 nan 8.310 nan 0.000 0.455 68 I N 0.800 121.349 120.570 -0.036 0.000 2.248 68 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 68 I C 1.815 177.874 176.117 -0.098 0.000 1.107 68 I CA 1.630 62.898 61.300 -0.054 0.000 1.373 68 I CB -0.577 37.399 38.000 -0.040 0.000 1.055 68 I HN 0.669 nan 8.210 nan 0.000 0.418 69 D N 0.961 121.304 120.400 -0.096 0.000 2.084 69 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 69 D C 2.161 178.375 176.300 -0.143 0.000 0.985 69 D CA 1.254 55.171 54.000 -0.139 0.000 0.826 69 D CB -0.191 40.542 40.800 -0.112 0.000 0.978 69 D HN 0.419 nan 8.370 nan 0.000 0.456 70 E N 0.115 120.263 120.200 -0.087 0.000 2.077 70 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 70 E C 2.322 178.879 176.600 -0.072 0.000 0.989 70 E CA 0.503 56.865 56.400 -0.064 0.000 0.800 70 E CB -0.071 29.617 29.700 -0.020 0.000 0.746 70 E HN 0.238 nan 8.360 nan 0.000 0.452 71 I N 1.180 121.709 120.570 -0.069 0.000 2.163 71 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 71 I C 2.306 178.361 176.117 -0.103 0.000 1.085 71 I CA 1.251 62.513 61.300 -0.063 0.000 1.347 71 I CB -0.172 37.800 38.000 -0.046 0.000 1.044 71 I HN 0.103 nan 8.210 nan 0.000 0.408 72 I N 0.109 120.572 120.570 -0.180 0.000 2.286 72 I HA -0.312 3.857 4.170 -0.001 0.000 0.248 72 I C 2.640 178.554 176.117 -0.337 0.000 1.115 72 I CA 1.266 62.373 61.300 -0.321 0.000 1.392 72 I CB -0.539 37.124 38.000 -0.562 0.000 1.065 72 I HN 0.224 nan 8.210 nan 0.000 0.418 73 A N 0.790 123.458 122.820 -0.254 0.000 1.855 73 A HA -0.220 4.099 4.320 -0.001 0.000 0.215 73 A C 2.435 179.993 177.584 -0.043 0.000 1.191 73 A CA 1.561 53.495 52.037 -0.171 0.000 0.613 73 A CB -0.619 18.303 19.000 -0.130 0.000 0.829 73 A HN 0.291 nan 8.150 nan 0.000 0.442 74 R N -0.269 120.210 120.500 -0.035 0.000 2.097 74 R HA -0.209 4.131 4.340 -0.001 0.000 0.236 74 R C 1.743 178.054 176.300 0.018 0.000 1.135 74 R CA 2.130 58.230 56.100 0.001 0.000 0.934 74 R CB -0.517 29.779 30.300 -0.007 0.000 0.846 74 R HN 0.463 nan 8.270 nan 0.000 0.431 75 D N -0.523 119.879 120.400 0.002 0.000 2.154 75 D HA -0.258 4.381 4.640 -0.001 0.000 0.190 75 D C 1.634 177.971 176.300 0.063 0.000 1.003 75 D CA 1.717 55.731 54.000 0.023 0.000 0.849 75 D CB -0.609 40.200 40.800 0.015 0.000 0.942 75 D HN 0.386 nan 8.370 nan 0.000 0.446 76 Y N 0.581 120.863 120.300 -0.030 0.000 2.224 76 Y HA -0.179 4.371 4.550 -0.001 0.000 0.289 76 Y C 2.217 178.145 175.900 0.046 0.000 1.146 76 Y CA 0.911 59.039 58.100 0.047 0.000 1.182 76 Y CB -0.275 38.219 38.460 0.058 0.000 0.983 76 Y HN -0.110 nan 8.280 nan 0.000 0.524 77 I N 0.157 120.816 120.570 0.148 0.000 2.567 77 I HA -0.311 3.858 4.170 -0.001 0.000 0.257 77 I C 1.641 177.731 176.117 -0.044 0.000 1.184 77 I CA 1.042 62.392 61.300 0.082 0.000 1.451 77 I CB -0.214 37.844 38.000 0.097 0.000 1.089 77 I HN 0.336 nan 8.210 nan 0.000 0.441 78 I N -1.090 119.444 120.570 -0.059 0.000 3.578 78 I HA 0.022 4.192 4.170 -0.001 0.000 0.238 78 I C 1.812 177.871 176.117 -0.096 0.000 1.080 78 I CA 0.398 61.661 61.300 -0.060 0.000 1.538 78 I CB -1.716 36.267 38.000 -0.028 0.000 1.477 78 I HN 0.060 nan 8.210 nan 0.000 0.464 79 N N 1.500 120.153 118.700 -0.078 0.000 2.133 79 N HA -0.161 4.578 4.740 -0.001 0.000 0.193 79 N C 0.543 175.976 175.510 -0.129 0.000 1.012 79 N CA 1.241 54.249 53.050 -0.071 0.000 0.871 79 N CB -0.421 38.050 38.487 -0.027 0.000 1.011 79 N HN 0.504 nan 8.380 nan 0.000 0.435 80 E N 0.888 120.926 120.200 -0.270 0.000 2.191 80 E HA 0.175 4.525 4.350 -0.001 0.000 0.278 80 E C -0.108 176.284 176.600 -0.347 0.000 0.972 80 E CA -0.344 55.817 56.400 -0.398 0.000 0.804 80 E CB 1.235 30.410 29.700 -0.875 0.000 1.110 80 E HN 0.319 nan 8.360 nan 0.000 0.394 81 K N 2.182 122.464 120.400 -0.197 0.000 2.356 81 K HA 0.390 4.710 4.320 -0.001 0.000 0.243 81 K C -2.538 174.032 176.600 -0.050 0.000 1.072 81 K CA -1.793 54.431 56.287 -0.105 0.000 1.014 81 K CB 0.194 32.661 32.500 -0.055 0.000 1.523 81 K HN 0.044 nan 8.250 nan 0.000 0.455 82 P HA 0.089 nan 4.420 nan 0.000 0.276 82 P C -0.074 177.285 177.300 0.099 0.000 1.235 82 P CA -0.275 62.889 63.100 0.107 0.000 0.772 82 P CB 0.818 32.661 31.700 0.238 0.000 0.871 83 D N 1.158 121.628 120.400 0.117 0.000 2.182 83 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 83 D C 0.446 176.806 176.300 0.101 0.000 0.986 83 D CA 1.627 55.697 54.000 0.117 0.000 0.847 83 D CB 0.119 41.027 40.800 0.180 0.000 0.942 83 D HN 0.169 nan 8.370 nan 0.000 0.467 84 L N -0.310 120.987 121.223 0.124 0.000 2.513 84 L HA 0.295 4.634 4.340 -0.001 0.000 0.261 84 L C -1.525 175.424 176.870 0.133 0.000 0.945 84 L CA -0.966 53.939 54.840 0.108 0.000 0.848 84 L CB 2.314 44.431 42.059 0.096 0.000 1.334 84 L HN -0.225 nan 8.230 nan 0.000 0.407 85 V N 5.426 125.407 119.914 0.111 0.000 2.417 85 V HA 0.712 4.831 4.120 -0.001 0.000 0.291 85 V C -1.201 174.943 176.094 0.083 0.000 1.024 85 V CA -0.347 62.023 62.300 0.116 0.000 0.861 85 V CB 1.847 33.743 31.823 0.121 0.000 0.985 85 V HN 0.527 nan 8.190 nan 0.000 0.436 86 V N 6.626 126.591 119.914 0.085 0.000 2.348 86 V HA 0.377 4.496 4.120 -0.001 0.000 0.270 86 V C 0.227 176.351 176.094 0.049 0.000 1.037 86 V CA -0.394 61.942 62.300 0.061 0.000 0.872 86 V CB 1.100 32.963 31.823 0.067 0.000 1.002 86 V HN 0.962 nan 8.190 nan 0.000 0.464 87 N N 5.902 124.623 118.700 0.035 0.000 2.462 87 N HA 0.337 5.076 4.740 -0.001 0.000 0.242 87 N C -0.525 174.998 175.510 0.021 0.000 1.010 87 N CA -0.296 52.771 53.050 0.028 0.000 0.939 87 N CB 0.517 39.020 38.487 0.026 0.000 1.127 87 N HN 0.599 nan 8.380 nan 0.000 0.509 88 I N 3.020 123.601 120.570 0.019 0.000 2.396 88 I HA 0.194 4.364 4.170 -0.001 0.000 0.289 88 I C -0.152 175.973 176.117 0.013 0.000 1.056 88 I CA -0.619 60.689 61.300 0.014 0.000 1.365 88 I CB 0.889 38.899 38.000 0.016 0.000 1.407 88 I HN 0.082 nan 8.210 nan 0.000 0.509 89 V N 5.322 125.244 119.914 0.014 0.000 2.735 89 V HA 0.252 4.371 4.120 -0.001 0.000 0.310 89 V C -0.327 175.778 176.094 0.019 0.000 1.061 89 V CA -0.705 61.607 62.300 0.020 0.000 0.913 89 V CB 2.349 34.186 31.823 0.023 0.000 1.005 89 V HN 0.622 nan 8.190 nan 0.000 0.428 90 D N 2.925 123.340 120.400 0.026 0.000 2.316 90 D HA 0.396 5.036 4.640 -0.001 0.000 0.245 90 D C 0.807 177.121 176.300 0.024 0.000 1.171 90 D CA 0.084 54.099 54.000 0.025 0.000 0.856 90 D CB 2.070 42.889 40.800 0.033 0.000 1.090 90 D HN 0.626 nan 8.370 nan 0.000 0.476 91 A N 2.901 125.731 122.820 0.017 0.000 2.067 91 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 91 A C 1.910 179.503 177.584 0.015 0.000 1.158 91 A CA 1.636 53.681 52.037 0.014 0.000 0.661 91 A CB -0.477 18.528 19.000 0.008 0.000 0.801 91 A HN 0.650 nan 8.150 nan 0.000 0.452 92 T N -4.075 110.489 114.554 0.017 0.000 3.118 92 T HA 0.419 4.769 4.350 -0.001 0.000 0.260 92 T C 0.645 175.357 174.700 0.019 0.000 1.139 92 T CA 0.977 63.087 62.100 0.016 0.000 1.085 92 T CB -0.032 68.845 68.868 0.015 0.000 0.934 92 T HN 0.942 nan 8.240 nan 0.000 0.518 93 A N 0.445 123.281 122.820 0.026 0.000 3.448 93 A HA 0.627 4.946 4.320 -0.001 0.000 0.232 93 A C 0.837 178.444 177.584 0.038 0.000 1.018 93 A CA -0.558 51.497 52.037 0.031 0.000 0.996 93 A CB -0.200 18.824 19.000 0.039 0.000 1.283 93 A HN 0.255 nan 8.150 nan 0.000 0.586 94 L N 0.802 122.044 121.223 0.031 0.000 1.970 94 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 94 L C 2.251 179.147 176.870 0.044 0.000 1.071 94 L CA 2.998 57.859 54.840 0.034 0.000 0.751 94 L CB -0.493 41.581 42.059 0.025 0.000 0.889 94 L HN 0.772 nan 8.230 nan 0.000 0.432 95 E N -0.664 119.560 120.200 0.039 0.000 2.049 95 E HA -0.324 4.026 4.350 -0.001 0.000 0.198 95 E C 2.437 179.079 176.600 0.069 0.000 1.007 95 E CA 1.584 58.012 56.400 0.047 0.000 0.809 95 E CB -0.421 29.299 29.700 0.035 0.000 0.749 95 E HN 0.391 nan 8.360 nan 0.000 0.450 96 R N 0.563 121.097 120.500 0.057 0.000 2.120 96 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 96 R C 1.512 177.887 176.300 0.125 0.000 1.123 96 R CA 1.881 58.020 56.100 0.064 0.000 0.975 96 R CB -0.465 29.847 30.300 0.019 0.000 0.866 96 R HN 0.240 nan 8.270 nan 0.000 0.446 97 N N 0.457 119.226 118.700 0.114 0.000 2.244 97 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 97 N C 1.588 177.171 175.510 0.122 0.000 1.016 97 N CA 0.954 54.076 53.050 0.121 0.000 0.866 97 N CB -0.090 38.446 38.487 0.081 0.000 0.980 97 N HN 0.209 nan 8.380 nan 0.000 0.430 98 L N -0.721 120.566 121.223 0.108 0.000 2.551 98 L HA -0.053 4.287 4.340 -0.001 0.000 0.228 98 L C 1.662 178.595 176.870 0.104 0.000 1.153 98 L CA 0.368 55.258 54.840 0.084 0.000 0.851 98 L CB -0.360 41.732 42.059 0.055 0.000 0.959 98 L HN 0.244 nan 8.230 nan 0.000 0.451 99 Y N 0.821 121.142 120.300 0.036 0.000 2.114 99 Y HA -0.314 4.235 4.550 -0.001 0.000 0.284 99 Y C 2.401 178.323 175.900 0.037 0.000 1.143 99 Y CA 1.781 59.901 58.100 0.034 0.000 1.135 99 Y CB 0.016 38.500 38.460 0.040 0.000 0.980 99 Y HN 0.104 nan 8.280 nan 0.000 0.499 100 L N -0.190 121.189 121.223 0.260 0.000 2.042 100 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 100 L C 2.183 179.079 176.870 0.043 0.000 1.076 100 L CA 2.588 57.514 54.840 0.143 0.000 0.749 100 L CB -1.183 40.954 42.059 0.129 0.000 0.893 100 L HN 0.279 nan 8.230 nan 0.000 0.432 101 T N -0.146 114.433 114.554 0.041 0.000 2.652 101 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 101 T C 1.845 176.535 174.700 -0.017 0.000 1.039 101 T CA 1.852 63.961 62.100 0.015 0.000 1.153 101 T CB -0.422 68.459 68.868 0.022 0.000 0.863 101 T HN 0.198 nan 8.240 nan 0.000 0.428 102 L N 1.153 122.346 121.223 -0.050 0.000 2.131 102 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 102 L C 2.649 179.463 176.870 -0.093 0.000 1.092 102 L CA 1.556 56.348 54.840 -0.080 0.000 0.759 102 L CB -0.818 41.169 42.059 -0.121 0.000 0.903 102 L HN 0.326 nan 8.230 nan 0.000 0.435 103 Q N -1.040 118.692 119.800 -0.113 0.000 2.079 103 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 103 Q C 2.317 178.296 176.000 -0.036 0.000 0.974 103 Q CA 1.168 56.918 55.803 -0.089 0.000 0.840 103 Q CB -0.176 28.513 28.738 -0.082 0.000 0.898 103 Q HN 0.470 nan 8.270 nan 0.000 0.430 104 L N -0.162 121.052 121.223 -0.015 0.000 2.093 104 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 104 L C 2.420 179.290 176.870 0.001 0.000 1.085 104 L CA 0.998 55.841 54.840 0.005 0.000 0.755 104 L CB -0.277 41.793 42.059 0.018 0.000 0.904 104 L HN 0.286 nan 8.230 nan 0.000 0.435 105 M N -1.076 118.519 119.600 -0.009 0.000 2.132 105 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 105 M C 2.219 178.511 176.300 -0.013 0.000 1.065 105 M CA 1.337 56.632 55.300 -0.009 0.000 1.122 105 M CB -0.281 32.311 32.600 -0.014 0.000 1.365 105 M HN 0.125 nan 8.290 nan 0.000 0.411 106 E N 0.530 120.715 120.200 -0.024 0.000 2.160 106 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 106 E C 1.425 178.016 176.600 -0.015 0.000 0.991 106 E CA 1.270 57.655 56.400 -0.025 0.000 0.810 106 E CB -0.148 29.528 29.700 -0.039 0.000 0.742 106 E HN 0.596 nan 8.360 nan 0.000 0.466 107 M N -1.091 118.503 119.600 -0.009 0.000 2.493 107 M HA 0.235 4.714 4.480 -0.001 0.000 0.244 107 M C 1.021 177.322 176.300 0.002 0.000 1.182 107 M CA 0.430 55.729 55.300 -0.003 0.000 0.981 107 M CB 0.687 33.287 32.600 0.002 0.000 1.551 107 M HN 0.019 nan 8.290 nan 0.000 0.476 108 G N 1.339 110.140 108.800 0.001 0.000 2.203 108 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.263 108 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.263 108 G C 0.257 175.164 174.900 0.012 0.000 1.012 108 G CA 0.168 45.271 45.100 0.005 0.000 0.749 108 G HN 0.787 nan 8.290 nan 0.000 0.512 109 A N -0.129 122.701 122.820 0.017 0.000 2.498 109 A HA 0.467 4.786 4.320 -0.001 0.000 0.239 109 A C 0.678 178.279 177.584 0.029 0.000 1.068 109 A CA -0.036 52.020 52.037 0.030 0.000 0.766 109 A CB 0.250 19.274 19.000 0.040 0.000 1.003 109 A HN 0.425 nan 8.150 nan 0.000 0.497 110 N N 1.398 120.120 118.700 0.037 0.000 2.401 110 N HA 0.302 5.041 4.740 -0.001 0.000 0.255 110 N C -1.104 174.429 175.510 0.039 0.000 1.110 110 N CA -0.026 53.044 53.050 0.034 0.000 0.949 110 N CB 0.977 39.486 38.487 0.037 0.000 1.110 110 N HN 0.452 nan 8.380 nan 0.000 0.490 111 L N 2.780 124.020 121.223 0.028 0.000 2.334 111 L HA 0.565 4.905 4.340 -0.001 0.000 0.276 111 L C -0.827 176.054 176.870 0.019 0.000 1.014 111 L CA -0.899 53.957 54.840 0.028 0.000 0.815 111 L CB 1.664 43.736 42.059 0.021 0.000 1.268 111 L HN 0.353 nan 8.230 nan 0.000 0.428 112 L N 4.138 125.374 121.223 0.021 0.000 2.438 112 L HA 0.601 4.941 4.340 -0.001 0.000 0.270 112 L C -1.622 175.253 176.870 0.009 0.000 0.972 112 L CA -0.343 54.502 54.840 0.008 0.000 0.831 112 L CB 1.787 43.847 42.059 0.002 0.000 1.273 112 L HN 0.391 nan 8.230 nan 0.000 0.405 113 L N 4.692 125.916 121.223 0.002 0.000 2.275 113 L HA 0.761 5.100 4.340 -0.001 0.000 0.288 113 L C 0.111 176.978 176.870 -0.005 0.000 1.046 113 L CA -0.007 54.835 54.840 0.003 0.000 0.805 113 L CB 1.461 43.523 42.059 0.004 0.000 1.193 113 L HN 0.786 nan 8.230 nan 0.000 0.426 114 A N 4.559 127.377 122.820 -0.002 0.000 2.273 114 A HA 0.536 4.855 4.320 -0.001 0.000 0.320 114 A C -0.756 176.825 177.584 -0.005 0.000 1.358 114 A CA -0.530 51.500 52.037 -0.010 0.000 0.910 114 A CB 0.219 19.212 19.000 -0.012 0.000 1.159 114 A HN 0.549 nan 8.150 nan 0.000 0.526 115 L N 3.082 124.301 121.223 -0.007 0.000 2.342 115 L HA 0.348 4.688 4.340 -0.001 0.000 0.285 115 L C -0.109 176.759 176.870 -0.005 0.000 1.095 115 L CA 0.179 55.017 54.840 -0.003 0.000 0.843 115 L CB -0.027 42.030 42.059 -0.003 0.000 1.201 115 L HN 0.727 nan 8.230 nan 0.000 0.445 116 N N 3.275 121.975 118.700 -0.000 0.000 2.459 116 N HA 0.390 5.130 4.740 -0.001 0.000 0.288 116 N C -0.526 174.985 175.510 0.002 0.000 1.186 116 N CA -0.436 52.613 53.050 -0.001 0.000 0.917 116 N CB 1.122 39.611 38.487 0.002 0.000 1.219 116 N HN 0.451 nan 8.380 nan 0.000 0.525 117 K N 0.678 121.079 120.400 0.001 0.000 3.117 117 K HA -0.212 4.108 4.320 -0.001 0.000 0.269 117 K C 0.741 177.342 176.600 0.002 0.000 1.098 117 K CA 0.480 56.768 56.287 0.003 0.000 0.785 117 K CB -1.379 31.126 32.500 0.007 0.000 1.242 117 K HN 0.609 nan 8.250 nan 0.000 0.491 118 M N -0.085 119.515 119.600 -0.001 0.000 2.175 118 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 118 M C 1.322 177.621 176.300 -0.001 0.000 1.063 118 M CA 1.693 56.992 55.300 -0.001 0.000 1.119 118 M CB -0.098 32.500 32.600 -0.004 0.000 1.377 118 M HN 0.158 nan 8.290 nan 0.000 0.415 119 D N 0.683 121.081 120.400 -0.002 0.000 2.117 119 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 119 D C 1.975 178.276 176.300 0.000 0.000 0.987 119 D CA 1.010 55.009 54.000 -0.002 0.000 0.829 119 D CB -0.358 40.440 40.800 -0.003 0.000 0.961 119 D HN 0.303 nan 8.370 nan 0.000 0.460 120 L N 0.588 121.812 121.223 0.001 0.000 1.994 120 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 120 L C 2.277 179.149 176.870 0.003 0.000 1.071 120 L CA 1.458 56.300 54.840 0.003 0.000 0.745 120 L CB -0.329 41.732 42.059 0.005 0.000 0.892 120 L HN -0.012 nan 8.230 nan 0.000 0.431 121 A N 0.014 122.836 122.820 0.004 0.000 1.883 121 A HA -0.311 4.008 4.320 -0.001 0.000 0.217 121 A C 2.357 179.943 177.584 0.003 0.000 1.186 121 A CA 2.251 54.291 52.037 0.005 0.000 0.624 121 A CB -0.591 18.413 19.000 0.005 0.000 0.822 121 A HN 0.470 nan 8.150 nan 0.000 0.444 122 K N 0.297 120.698 120.400 0.002 0.000 2.057 122 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 122 K C 2.168 178.769 176.600 0.001 0.000 1.049 122 K CA 1.828 58.116 56.287 0.001 0.000 0.931 122 K CB -0.255 32.245 32.500 -0.000 0.000 0.714 122 K HN 0.584 nan 8.250 nan 0.000 0.440 123 S N 0.322 116.023 115.700 0.001 0.000 2.469 123 S HA -0.090 4.379 4.470 -0.001 0.000 0.238 123 S C 1.488 176.089 174.600 0.002 0.000 0.998 123 S CA 0.790 58.991 58.200 0.001 0.000 0.957 123 S CB -0.205 62.996 63.200 0.001 0.000 0.764 123 S HN 0.370 nan 8.310 nan 0.000 0.514 124 L N 0.558 121.783 121.223 0.002 0.000 2.857 124 L HA 0.440 4.780 4.340 -0.001 0.000 0.249 124 L C 1.509 178.380 176.870 0.002 0.000 1.172 124 L CA 0.187 55.029 54.840 0.002 0.000 0.980 124 L CB 0.119 42.180 42.059 0.003 0.000 1.299 124 L HN 0.521 nan 8.230 nan 0.000 0.535 125 G N 0.923 109.724 108.800 0.002 0.000 2.141 125 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.231 125 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.231 125 G C 0.054 174.956 174.900 0.002 0.000 0.984 125 G CA -0.309 44.792 45.100 0.002 0.000 0.660 125 G HN 0.271 nan 8.290 nan 0.000 0.525 126 I N 1.192 121.764 120.570 0.003 0.000 2.355 126 I HA 0.439 4.609 4.170 -0.001 0.000 0.288 126 I C -0.162 175.956 176.117 0.003 0.000 0.999 126 I CA -0.540 60.762 61.300 0.004 0.000 1.163 126 I CB 1.442 39.445 38.000 0.005 0.000 1.316 126 I HN 0.051 nan 8.210 nan 0.000 0.454 127 E N 7.013 127.215 120.200 0.003 0.000 2.248 127 E HA 0.576 4.926 4.350 -0.001 0.000 0.267 127 E C -1.005 175.596 176.600 0.003 0.000 0.877 127 E CA -0.781 55.620 56.400 0.002 0.000 0.759 127 E CB 3.325 33.026 29.700 0.001 0.000 1.182 127 E HN 0.456 nan 8.360 nan 0.000 0.418 128 I N 1.723 122.294 120.570 0.002 0.000 2.377 128 I HA 0.101 4.270 4.170 -0.001 0.000 0.293 128 I C -0.039 176.079 176.117 0.001 0.000 0.987 128 I CA -0.708 60.594 61.300 0.003 0.000 1.185 128 I CB 1.314 39.317 38.000 0.004 0.000 1.341 128 I HN 0.379 nan 8.210 nan 0.000 0.455 129 D N 6.391 126.792 120.400 0.001 0.000 2.455 129 D HA 0.067 4.706 4.640 -0.001 0.000 0.234 129 D C 1.098 177.397 176.300 -0.000 0.000 1.224 129 D CA 0.042 54.042 54.000 0.000 0.000 0.999 129 D CB 0.914 41.714 40.800 0.001 0.000 1.072 129 D HN 0.264 nan 8.370 nan 0.000 0.514 130 V N 3.669 123.582 119.914 -0.002 0.000 2.252 130 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 130 V C 2.009 178.101 176.094 -0.003 0.000 1.056 130 V CA 1.729 64.027 62.300 -0.003 0.000 1.022 130 V CB -0.272 31.548 31.823 -0.006 0.000 0.641 130 V HN 0.528 nan 8.190 nan 0.000 0.445 131 D N -0.483 119.915 120.400 -0.004 0.000 2.149 131 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 131 D C 2.209 178.507 176.300 -0.002 0.000 0.990 131 D CA 1.403 55.401 54.000 -0.003 0.000 0.839 131 D CB -0.131 40.667 40.800 -0.003 0.000 0.948 131 D HN 0.432 nan 8.370 nan 0.000 0.460 132 K N 0.480 120.879 120.400 -0.001 0.000 2.025 132 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 132 K C 2.274 178.875 176.600 0.000 0.000 1.049 132 K CA 0.418 56.705 56.287 -0.000 0.000 0.933 132 K CB -0.248 32.253 32.500 0.001 0.000 0.714 132 K HN -0.005 nan 8.250 nan 0.000 0.438 133 L N 2.265 123.489 121.223 0.001 0.000 2.043 133 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 133 L C 1.901 178.771 176.870 0.000 0.000 1.075 133 L CA 1.864 56.705 54.840 0.002 0.000 0.752 133 L CB -0.378 41.683 42.059 0.003 0.000 0.891 133 L HN 0.235 nan 8.230 nan 0.000 0.432 134 E N -0.911 119.288 120.200 -0.001 0.000 2.118 134 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 134 E C 2.047 178.646 176.600 -0.002 0.000 0.992 134 E CA 1.015 57.414 56.400 -0.003 0.000 0.804 134 E CB -0.026 29.672 29.700 -0.004 0.000 0.741 134 E HN 0.324 nan 8.360 nan 0.000 0.458 135 K N 0.572 120.971 120.400 -0.002 0.000 2.057 135 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 135 K C 2.074 178.673 176.600 -0.001 0.000 1.050 135 K CA 0.858 57.145 56.287 -0.002 0.000 0.935 135 K CB -0.294 32.206 32.500 -0.001 0.000 0.715 135 K HN 0.205 nan 8.250 nan 0.000 0.439 136 I N 0.580 121.150 120.570 -0.001 0.000 2.252 136 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 136 I C 2.085 178.201 176.117 -0.002 0.000 1.102 136 I CA 1.038 62.337 61.300 -0.001 0.000 1.385 136 I CB -0.181 37.820 38.000 0.001 0.000 1.064 136 I HN -0.020 nan 8.210 nan 0.000 0.414 137 L N 0.097 121.319 121.223 -0.002 0.000 2.307 137 L HA 0.191 4.530 4.340 -0.001 0.000 0.211 137 L C 1.668 178.536 176.870 -0.003 0.000 1.099 137 L CA 0.720 55.558 54.840 -0.002 0.000 0.816 137 L CB -0.472 41.587 42.059 -0.000 0.000 0.952 137 L HN 0.481 nan 8.230 nan 0.000 0.455 138 G N 0.628 109.427 108.800 -0.002 0.000 2.147 138 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 138 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 138 G C -0.047 174.852 174.900 -0.002 0.000 1.005 138 G CA 0.201 45.300 45.100 -0.002 0.000 0.713 138 G HN 0.139 nan 8.290 nan 0.000 0.515 139 V N 0.161 120.074 119.914 -0.002 0.000 2.769 139 V HA 0.574 4.694 4.120 -0.001 0.000 0.312 139 V C 0.512 176.604 176.094 -0.004 0.000 1.061 139 V CA -1.436 60.863 62.300 -0.001 0.000 0.931 139 V CB 2.042 33.866 31.823 0.001 0.000 1.010 139 V HN 0.214 nan 8.190 nan 0.000 0.433 140 K N 1.920 122.316 120.400 -0.006 0.000 2.249 140 K HA 0.539 4.859 4.320 -0.001 0.000 0.280 140 K C -1.169 175.424 176.600 -0.012 0.000 1.033 140 K CA -0.146 56.134 56.287 -0.011 0.000 0.946 140 K CB 1.574 34.065 32.500 -0.016 0.000 1.005 140 K HN 0.470 nan 8.250 nan 0.000 0.469 141 V N 4.338 124.243 119.914 -0.014 0.000 2.409 141 V HA 0.201 4.320 4.120 -0.001 0.000 0.291 141 V C -0.398 175.682 176.094 -0.022 0.000 1.020 141 V CA -0.998 61.293 62.300 -0.014 0.000 0.848 141 V CB 1.639 33.457 31.823 -0.009 0.000 0.990 141 V HN 0.531 nan 8.190 nan 0.000 0.430 142 V N 7.563 127.461 119.914 -0.028 0.000 2.333 142 V HA 0.613 4.732 4.120 -0.001 0.000 0.274 142 V C -2.441 173.634 176.094 -0.032 0.000 1.028 142 V CA -2.136 60.141 62.300 -0.038 0.000 0.851 142 V CB 1.587 33.376 31.823 -0.057 0.000 1.000 142 V HN 0.755 nan 8.190 nan 0.000 0.456 143 P HA 0.358 nan 4.420 nan 0.000 0.271 143 P C -0.955 176.328 177.300 -0.028 0.000 1.216 143 P CA 0.006 63.093 63.100 -0.023 0.000 0.776 143 P CB 0.598 32.286 31.700 -0.019 0.000 0.881 144 L N 2.220 123.429 121.223 -0.023 0.000 2.343 144 L HA 0.567 4.907 4.340 -0.001 0.000 0.278 144 L C 0.034 176.893 176.870 -0.019 0.000 0.996 144 L CA -0.226 54.598 54.840 -0.026 0.000 0.831 144 L CB 1.632 43.675 42.059 -0.026 0.000 1.232 144 L HN 0.330 nan 8.230 nan 0.000 0.413 145 S N 1.519 117.207 115.700 -0.020 0.000 2.706 145 S HA 0.535 5.005 4.470 -0.001 0.000 0.270 145 S C 0.523 175.114 174.600 -0.016 0.000 1.163 145 S CA 0.099 58.290 58.200 -0.015 0.000 1.042 145 S CB 1.704 64.896 63.200 -0.013 0.000 1.079 145 S HN 0.690 nan 8.310 nan 0.000 0.474 146 A N 4.866 127.678 122.820 -0.013 0.000 1.877 146 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 146 A C 2.383 179.960 177.584 -0.011 0.000 1.186 146 A CA 1.960 53.989 52.037 -0.013 0.000 0.620 146 A CB -1.428 17.566 19.000 -0.010 0.000 0.822 146 A HN 1.576 nan 8.150 nan 0.000 0.443 147 A N -0.471 122.344 122.820 -0.009 0.000 1.997 147 A HA -0.225 4.094 4.320 -0.001 0.000 0.221 147 A C 1.966 179.545 177.584 -0.008 0.000 1.172 147 A CA 2.066 54.099 52.037 -0.007 0.000 0.645 147 A CB -0.389 18.607 19.000 -0.006 0.000 0.813 147 A HN 0.566 nan 8.150 nan 0.000 0.454 148 K N -2.013 118.381 120.400 -0.010 0.000 2.373 148 K HA 0.184 4.503 4.320 -0.001 0.000 0.202 148 K C -0.263 176.329 176.600 -0.013 0.000 1.025 148 K CA 0.082 56.363 56.287 -0.011 0.000 1.115 148 K CB 0.563 33.056 32.500 -0.011 0.000 0.858 148 K HN 0.249 nan 8.250 nan 0.000 0.525 149 K N 0.058 120.449 120.400 -0.014 0.000 3.281 149 K HA -0.149 4.171 4.320 -0.001 0.000 0.295 149 K C -0.558 176.029 176.600 -0.022 0.000 1.233 149 K CA 0.879 57.157 56.287 -0.016 0.000 0.866 149 K CB -1.728 30.764 32.500 -0.013 0.000 1.265 149 K HN 0.198 nan 8.250 nan 0.000 0.482 150 M N 0.491 120.077 119.600 -0.025 0.000 2.152 150 M HA 0.333 4.813 4.480 -0.001 0.000 0.354 150 M C 0.947 177.223 176.300 -0.040 0.000 1.173 150 M CA -0.187 55.093 55.300 -0.033 0.000 1.110 150 M CB 1.183 33.765 32.600 -0.031 0.000 1.366 150 M HN 0.340 nan 8.290 nan 0.000 0.415 151 G N 1.597 110.367 108.800 -0.049 0.000 3.212 151 G HA2 0.406 4.365 3.960 -0.001 0.000 0.188 151 G HA3 0.406 4.365 3.960 -0.001 0.000 0.188 151 G C 0.569 175.420 174.900 -0.081 0.000 1.254 151 G CA -0.533 44.534 45.100 -0.055 0.000 0.957 151 G HN 0.468 nan 8.290 nan 0.000 0.596 152 I N 0.554 121.068 120.570 -0.092 0.000 2.361 152 I HA -0.058 4.111 4.170 -0.001 0.000 0.251 152 I C 2.483 178.491 176.117 -0.181 0.000 1.133 152 I CA 1.251 62.468 61.300 -0.139 0.000 1.413 152 I CB -0.468 37.452 38.000 -0.134 0.000 1.073 152 I HN 0.376 nan 8.210 nan 0.000 0.424 153 E N 0.558 120.680 120.200 -0.129 0.000 2.110 153 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 153 E C 1.952 178.469 176.600 -0.138 0.000 0.988 153 E CA 0.888 57.219 56.400 -0.115 0.000 0.804 153 E CB -0.143 29.530 29.700 -0.045 0.000 0.745 153 E HN 0.403 nan 8.360 nan 0.000 0.458 154 E N 0.768 120.898 120.200 -0.117 0.000 2.085 154 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 154 E C 2.020 178.512 176.600 -0.180 0.000 0.994 154 E CA 0.451 56.777 56.400 -0.124 0.000 0.801 154 E CB -0.418 29.230 29.700 -0.088 0.000 0.743 154 E HN 0.141 nan 8.360 nan 0.000 0.453 155 L N 0.921 122.026 121.223 -0.196 0.000 2.109 155 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 155 L C 1.695 178.367 176.870 -0.330 0.000 1.086 155 L CA 1.774 56.484 54.840 -0.218 0.000 0.760 155 L CB -0.234 41.712 42.059 -0.188 0.000 0.910 155 L HN -0.043 nan 8.230 nan 0.000 0.437 156 K N -0.309 119.816 120.400 -0.457 0.000 2.026 156 K HA -0.248 4.072 4.320 -0.001 0.000 0.208 156 K C 2.194 178.395 176.600 -0.666 0.000 1.048 156 K CA 1.858 57.750 56.287 -0.659 0.000 0.929 156 K CB -0.252 31.845 32.500 -0.672 0.000 0.713 156 K HN 0.274 nan 8.250 nan 0.000 0.439 157 K N 0.899 120.889 120.400 -0.682 0.000 2.032 157 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 157 K C 2.160 178.462 176.600 -0.497 0.000 1.048 157 K CA 1.463 57.240 56.287 -0.851 0.000 0.927 157 K CB -0.167 32.064 32.500 -0.447 0.000 0.712 157 K HN 0.150 nan 8.250 nan 0.000 0.441 158 A N 1.320 123.952 122.820 -0.313 0.000 1.908 158 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 158 A C 2.101 179.574 177.584 -0.186 0.000 1.181 158 A CA 1.658 53.576 52.037 -0.199 0.000 0.627 158 A CB -0.627 18.288 19.000 -0.141 0.000 0.818 158 A HN 0.380 nan 8.150 nan 0.000 0.445 159 I N -0.763 119.678 120.570 -0.215 0.000 2.127 159 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 159 I C 2.866 178.880 176.117 -0.172 0.000 1.075 159 I CA 1.613 62.828 61.300 -0.143 0.000 1.334 159 I CB -0.434 37.520 38.000 -0.076 0.000 1.040 159 I HN 0.445 nan 8.210 nan 0.000 0.405 160 S N 1.194 116.694 115.700 -0.333 0.000 2.365 160 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 160 S C 2.067 176.620 174.600 -0.078 0.000 1.039 160 S CA 1.602 59.689 58.200 -0.188 0.000 1.033 160 S CB -0.405 62.629 63.200 -0.276 0.000 0.887 160 S HN 0.333 nan 8.310 nan 0.000 0.447 161 I N 1.498 121.995 120.570 -0.120 0.000 2.286 161 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 161 I C 2.777 178.860 176.117 -0.057 0.000 1.115 161 I CA 1.108 62.370 61.300 -0.063 0.000 1.392 161 I CB -0.492 37.467 38.000 -0.068 0.000 1.065 161 I HN 0.407 nan 8.210 nan 0.000 0.418 162 A N 0.576 123.354 122.820 -0.070 0.000 1.930 162 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 162 A C 2.374 179.925 177.584 -0.054 0.000 1.175 162 A CA 1.836 53.843 52.037 -0.049 0.000 0.627 162 A CB -0.988 17.989 19.000 -0.039 0.000 0.815 162 A HN 0.385 nan 8.150 nan 0.000 0.443 163 V N -2.968 116.886 119.914 -0.099 0.000 2.970 163 V HA 0.015 4.135 4.120 -0.001 0.000 0.260 163 V C 1.232 177.239 176.094 -0.145 0.000 1.100 163 V CA 1.894 64.088 62.300 -0.176 0.000 1.122 163 V CB -0.783 30.749 31.823 -0.485 0.000 0.721 163 V HN 0.227 nan 8.190 nan 0.000 0.483 164 K N 1.501 121.843 120.400 -0.095 0.000 3.225 164 K HA 0.138 4.457 4.320 -0.001 0.000 0.282 164 K C 0.042 176.636 176.600 -0.010 0.000 1.060 164 K CA -0.149 56.120 56.287 -0.029 0.000 1.186 164 K CB -1.729 30.770 32.500 -0.001 0.000 1.214 164 K HN 0.565 nan 8.250 nan 0.000 0.428 165 D N 1.257 121.650 120.400 -0.012 0.000 3.028 165 D HA -0.253 4.387 4.640 -0.001 0.000 0.201 165 D C 0.195 176.495 176.300 0.001 0.000 1.273 165 D CA 0.590 54.590 54.000 -0.000 0.000 0.678 165 D CB -0.766 40.040 40.800 0.010 0.000 0.910 165 D HN 0.187 nan 8.370 nan 0.000 0.390 166 L N 0.000 121.220 121.223 -0.005 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 166 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 166 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502