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 1dds_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLNKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 I N 2.066 122.704 120.570 0.114 0.000 2.336 2 I HA 0.598 4.768 4.170 0.001 0.000 0.292 2 I C -0.430 175.783 176.117 0.160 0.000 0.991 2 I CA -0.453 60.920 61.300 0.121 0.000 1.227 2 I CB 2.046 40.154 38.000 0.180 0.000 1.366 2 I HN 0.742 nan 8.210 nan 0.000 0.466 3 S N 6.182 121.966 115.700 0.141 0.000 2.566 3 S HA 0.730 5.200 4.470 0.001 0.000 0.298 3 S C -0.838 173.876 174.600 0.189 0.000 1.083 3 S CA -0.606 57.728 58.200 0.224 0.000 0.978 3 S CB 2.088 65.503 63.200 0.358 0.000 1.073 3 S HN 0.211 nan 8.310 nan 0.000 0.491 4 L N 2.031 123.400 121.223 0.243 0.000 2.346 4 L HA 0.649 4.989 4.340 0.001 0.000 0.274 4 L C -0.637 176.398 176.870 0.275 0.000 1.007 4 L CA -0.377 54.623 54.840 0.266 0.000 0.818 4 L CB 1.475 43.723 42.059 0.315 0.000 1.284 4 L HN 0.689 nan 8.230 nan 0.000 0.424 5 I N 2.265 123.001 120.570 0.277 0.000 2.466 5 I HA 0.854 5.024 4.170 0.001 0.000 0.289 5 I C -0.974 175.317 176.117 0.291 0.000 1.026 5 I CA -0.150 61.291 61.300 0.235 0.000 1.078 5 I CB 1.383 39.425 38.000 0.070 0.000 1.249 5 I HN 0.716 nan 8.210 nan 0.000 0.429 6 A N 5.528 128.413 122.820 0.109 0.000 2.549 6 A HA 0.885 5.205 4.320 0.001 0.000 0.297 6 A C -1.455 176.114 177.584 -0.025 0.000 1.061 6 A CA -0.509 51.562 52.037 0.057 0.000 0.690 6 A CB 1.623 20.435 19.000 -0.313 0.000 1.287 6 A HN 0.910 nan 8.150 nan 0.000 0.402 7 A N 1.857 124.712 122.820 0.058 0.000 2.258 7 A HA 0.686 5.006 4.320 0.001 0.000 0.316 7 A C -0.615 176.966 177.584 -0.006 0.000 1.279 7 A CA -0.297 51.728 52.037 -0.019 0.000 0.876 7 A CB -0.052 18.985 19.000 0.062 0.000 1.170 7 A HN 0.801 nan 8.150 nan 0.000 0.520 8 L N 2.292 123.430 121.223 -0.142 0.000 2.325 8 L HA 0.741 5.081 4.340 0.001 0.000 0.278 8 L C 0.693 177.557 176.870 -0.010 0.000 1.023 8 L CA -0.594 54.224 54.840 -0.035 0.000 0.811 8 L CB 1.762 43.768 42.059 -0.088 0.000 1.249 8 L HN 0.760 nan 8.230 nan 0.000 0.431 9 A N 2.022 124.911 122.820 0.115 0.000 2.378 9 A HA 0.666 4.987 4.320 0.001 0.000 0.293 9 A C -0.025 177.628 177.584 0.115 0.000 1.250 9 A CA -0.455 51.653 52.037 0.118 0.000 0.915 9 A CB 1.005 20.170 19.000 0.275 0.000 1.402 9 A HN 0.596 nan 8.150 nan 0.000 0.502 10 V N -1.613 118.367 119.914 0.110 0.000 2.872 10 V HA 0.358 4.479 4.120 0.001 0.000 0.307 10 V C 0.173 176.346 176.094 0.132 0.000 1.072 10 V CA 1.189 63.554 62.300 0.109 0.000 1.148 10 V CB 0.189 32.067 31.823 0.091 0.000 0.954 10 V HN 1.021 nan 8.190 nan 0.000 0.490 11 D N 1.451 121.936 120.400 0.142 0.000 3.090 11 D HA -0.205 4.436 4.640 0.001 0.000 0.215 11 D C 0.828 177.307 176.300 0.298 0.000 1.140 11 D CA 1.358 55.477 54.000 0.198 0.000 0.937 11 D CB -0.965 39.978 40.800 0.240 0.000 1.108 11 D HN 1.041 nan 8.370 nan 0.000 0.420 12 R N -2.586 118.059 120.500 0.241 0.000 3.989 12 R HA -0.221 4.120 4.340 0.001 0.000 0.377 12 R C -0.281 176.159 176.300 0.233 0.000 1.158 12 R CA 0.936 57.204 56.100 0.281 0.000 1.035 12 R CB -1.784 28.727 30.300 0.351 0.000 1.557 12 R HN 0.236 nan 8.270 nan 0.000 0.551 13 V N 2.979 122.948 119.914 0.092 0.000 2.540 13 V HA 0.114 4.234 4.120 0.001 0.000 0.297 13 V C 1.039 177.153 176.094 0.034 0.000 1.024 13 V CA 0.838 63.050 62.300 -0.146 0.000 1.105 13 V CB 0.274 32.002 31.823 -0.157 0.000 0.938 13 V HN 0.230 nan 8.190 nan 0.000 0.482 14 I N 2.007 122.597 120.570 0.034 0.000 3.023 14 I HA 0.880 5.050 4.170 0.001 0.000 0.312 14 I C 0.661 176.813 176.117 0.059 0.000 1.056 14 I CA -1.036 60.350 61.300 0.144 0.000 1.033 14 I CB 1.771 39.944 38.000 0.289 0.000 1.233 14 I HN 0.583 nan 8.210 nan 0.000 0.462 15 G N 1.531 110.367 108.800 0.060 0.000 2.441 15 G HA2 0.307 4.268 3.960 0.001 0.000 0.243 15 G HA3 0.307 4.268 3.960 0.001 0.000 0.243 15 G C -0.082 174.805 174.900 -0.021 0.000 1.281 15 G CA -0.515 44.566 45.100 -0.032 0.000 0.854 15 G HN 0.865 nan 8.290 nan 0.000 0.560 16 M N 0.630 120.189 119.600 -0.067 0.000 2.969 16 M HA 0.266 4.746 4.480 0.001 0.000 0.234 16 M C 1.908 178.117 176.300 -0.151 0.000 1.409 16 M CA 0.829 56.069 55.300 -0.100 0.000 1.314 16 M CB 0.468 33.009 32.600 -0.098 0.000 1.130 16 M HN 0.719 nan 8.290 nan 0.000 0.558 17 E N -0.745 119.389 120.200 -0.111 0.000 2.905 17 E HA 0.101 4.452 4.350 0.001 0.000 0.197 17 E C -0.186 176.397 176.600 -0.027 0.000 1.016 17 E CA -0.243 56.127 56.400 -0.051 0.000 1.307 17 E CB 0.706 30.388 29.700 -0.030 0.000 1.255 17 E HN 0.313 nan 8.360 nan 0.000 0.527 18 N N 1.052 119.717 118.700 -0.059 0.000 2.381 18 N HA 0.252 4.992 4.740 0.001 0.000 0.254 18 N C -0.410 175.025 175.510 -0.125 0.000 1.264 18 N CA 0.359 53.362 53.050 -0.078 0.000 0.942 18 N CB 0.820 39.260 38.487 -0.079 0.000 1.190 18 N HN 0.224 nan 8.380 nan 0.000 0.495 19 A N 1.104 123.835 122.820 -0.148 0.000 2.425 19 A HA 0.258 4.578 4.320 0.001 0.000 0.249 19 A C 0.538 177.925 177.584 -0.329 0.000 1.084 19 A CA -0.314 51.593 52.037 -0.216 0.000 0.781 19 A CB 0.005 18.893 19.000 -0.186 0.000 1.019 19 A HN 0.500 nan 8.150 nan 0.000 0.490 20 M N 3.308 122.585 119.600 -0.538 0.000 2.238 20 M HA 0.178 4.659 4.480 0.001 0.000 0.347 20 M C -1.783 174.006 176.300 -0.851 0.000 1.173 20 M CA -2.221 52.546 55.300 -0.889 0.000 1.147 20 M CB 0.017 31.581 32.600 -1.727 0.000 1.547 20 M HN 0.436 nan 8.290 nan 0.000 0.455 21 P HA 0.109 nan 4.420 nan 0.000 0.231 21 P C -1.431 175.838 177.300 -0.052 0.000 1.756 21 P CA 0.197 63.151 63.100 -0.243 0.000 0.990 21 P CB -0.809 30.829 31.700 -0.103 0.000 1.973 22 W N 0.038 121.316 121.300 -0.036 0.000 2.959 22 W HA 0.580 5.241 4.660 0.001 0.000 0.358 22 W C -2.048 174.469 176.519 -0.003 0.000 1.228 22 W CA -1.404 55.931 57.345 -0.015 0.000 1.183 22 W CB 0.026 29.292 29.460 -0.324 0.000 1.467 22 W HN -0.075 nan 8.180 nan 0.000 0.578 23 N N 1.039 120.023 118.700 0.473 0.000 2.594 23 N HA 0.493 5.233 4.740 0.001 0.000 0.280 23 N C -2.160 173.449 175.510 0.165 0.000 1.156 23 N CA -0.378 52.831 53.050 0.265 0.000 0.831 23 N CB 0.778 39.356 38.487 0.153 0.000 1.379 23 N HN 0.624 nan 8.380 nan 0.000 0.536 24 L N 4.889 126.172 121.223 0.099 0.000 2.462 24 L HA 0.460 4.800 4.340 0.001 0.000 0.255 24 L C -1.751 175.055 176.870 -0.108 0.000 1.076 24 L CA -1.607 53.156 54.840 -0.129 0.000 0.920 24 L CB 1.968 43.771 42.059 -0.427 0.000 1.214 24 L HN 0.364 nan 8.230 nan 0.000 0.472 25 P HA -0.182 nan 4.420 nan 0.000 0.216 25 P C 1.591 178.881 177.300 -0.018 0.000 1.150 25 P CA 1.229 64.319 63.100 -0.017 0.000 0.837 25 P CB 0.411 32.112 31.700 0.001 0.000 0.786 26 A N -0.151 122.622 122.820 -0.078 0.000 1.978 26 A HA -0.251 4.069 4.320 0.001 0.000 0.220 26 A C 2.121 179.762 177.584 0.095 0.000 1.170 26 A CA 2.233 54.260 52.037 -0.018 0.000 0.636 26 A CB -1.575 17.369 19.000 -0.094 0.000 0.810 26 A HN 0.234 nan 8.150 nan 0.000 0.448 27 D N -0.732 119.638 120.400 -0.049 0.000 2.234 27 D HA -0.021 4.619 4.640 0.001 0.000 0.205 27 D C 1.743 178.184 176.300 0.235 0.000 0.962 27 D CA 0.658 54.738 54.000 0.133 0.000 0.855 27 D CB -0.117 40.621 40.800 -0.105 0.000 0.951 27 D HN 0.426 nan 8.370 nan 0.000 0.500 28 L N -0.068 121.235 121.223 0.133 0.000 2.179 28 L HA 0.086 4.427 4.340 0.001 0.000 0.208 28 L C 2.547 179.535 176.870 0.197 0.000 1.096 28 L CA 0.831 55.764 54.840 0.155 0.000 0.779 28 L CB -0.423 41.676 42.059 0.067 0.000 0.922 28 L HN 0.102 nan 8.230 nan 0.000 0.443 29 A N -0.008 122.900 122.820 0.147 0.000 1.873 29 A HA -0.256 4.064 4.320 0.001 0.000 0.215 29 A C 2.158 179.804 177.584 0.104 0.000 1.186 29 A CA 1.284 53.384 52.037 0.106 0.000 0.616 29 A CB -0.980 18.076 19.000 0.093 0.000 0.823 29 A HN 0.666 nan 8.150 nan 0.000 0.442 30 W N -0.074 121.176 121.300 -0.082 0.000 2.333 30 W HA -0.271 4.389 4.660 0.001 0.000 0.316 30 W C 1.950 178.384 176.519 -0.142 0.000 1.215 30 W CA 1.994 59.195 57.345 -0.239 0.000 1.278 30 W CB -0.700 28.480 29.460 -0.466 0.000 1.154 30 W HN 0.402 nan 8.180 nan 0.000 0.486 31 F N 2.184 122.129 119.950 -0.008 0.000 2.091 31 F HA -0.264 4.263 4.527 0.001 0.000 0.299 31 F C 2.651 178.322 175.800 -0.215 0.000 1.103 31 F CA 3.086 61.006 58.000 -0.133 0.000 1.228 31 F CB -0.736 38.271 39.000 0.012 0.000 0.984 31 F HN -0.174 nan 8.300 nan 0.000 0.477 32 K N 0.261 120.614 120.400 -0.078 0.000 2.057 32 K HA -0.219 4.101 4.320 0.001 0.000 0.206 32 K C 2.495 178.924 176.600 -0.286 0.000 1.050 32 K CA 1.370 57.554 56.287 -0.171 0.000 0.935 32 K CB -0.322 32.175 32.500 -0.005 0.000 0.715 32 K HN 0.259 nan 8.250 nan 0.000 0.439 33 R N 0.365 120.697 120.500 -0.281 0.000 2.120 33 R HA -0.061 4.280 4.340 0.001 0.000 0.234 33 R C 1.205 177.235 176.300 -0.449 0.000 1.123 33 R CA 1.560 57.472 56.100 -0.312 0.000 0.975 33 R CB -0.005 30.126 30.300 -0.281 0.000 0.866 33 R HN 0.301 nan 8.270 nan 0.000 0.446 34 N N -0.780 117.527 118.700 -0.655 0.000 2.299 34 N HA -0.036 4.705 4.740 0.001 0.000 0.187 34 N C 0.791 175.876 175.510 -0.709 0.000 1.099 34 N CA 1.223 53.807 53.050 -0.777 0.000 0.867 34 N CB 1.028 38.801 38.487 -1.190 0.000 0.974 34 N HN 0.386 nan 8.380 nan 0.000 0.477 35 T N -2.405 111.746 114.554 -0.671 0.000 2.955 35 T HA 0.173 4.524 4.350 0.001 0.000 0.251 35 T C 0.681 175.149 174.700 -0.386 0.000 1.002 35 T CA -0.346 61.395 62.100 -0.598 0.000 0.970 35 T CB 0.097 68.434 68.868 -0.884 0.000 1.091 35 T HN -0.122 nan 8.240 nan 0.000 0.495 36 L N 3.289 124.313 121.223 -0.331 0.000 2.559 36 L HA 0.231 4.572 4.340 0.001 0.000 0.282 36 L C 0.255 177.019 176.870 -0.177 0.000 1.232 36 L CA 0.772 55.485 54.840 -0.213 0.000 0.885 36 L CB -0.625 41.329 42.059 -0.174 0.000 1.131 36 L HN 0.377 nan 8.230 nan 0.000 0.498 37 N N 1.830 120.451 118.700 -0.132 0.000 2.741 37 N HA -0.209 4.532 4.740 0.001 0.000 0.251 37 N C -0.816 174.626 175.510 -0.113 0.000 1.112 37 N CA 1.053 54.038 53.050 -0.107 0.000 0.750 37 N CB -0.824 37.605 38.487 -0.096 0.000 1.119 37 N HN 0.660 nan 8.380 nan 0.000 0.561 38 K N -0.106 120.213 120.400 -0.135 0.000 2.477 38 K HA 0.481 4.802 4.320 0.001 0.000 0.255 38 K C -2.672 173.855 176.600 -0.122 0.000 0.952 38 K CA -1.565 54.644 56.287 -0.131 0.000 0.826 38 K CB 2.867 35.266 32.500 -0.170 0.000 1.331 38 K HN -0.184 nan 8.250 nan 0.000 0.437 39 P HA 0.088 nan 4.420 nan 0.000 0.279 39 P C -0.629 176.603 177.300 -0.113 0.000 1.239 39 P CA -0.450 62.593 63.100 -0.095 0.000 0.789 39 P CB 0.910 32.565 31.700 -0.074 0.000 0.933 40 V N 1.324 121.174 119.914 -0.106 0.000 2.540 40 V HA 0.571 4.692 4.120 0.001 0.000 0.302 40 V C -0.120 175.912 176.094 -0.103 0.000 1.035 40 V CA -0.894 61.344 62.300 -0.102 0.000 0.873 40 V CB 1.597 33.384 31.823 -0.061 0.000 0.992 40 V HN 0.312 nan 8.190 nan 0.000 0.428 41 I N 6.571 127.061 120.570 -0.133 0.000 2.354 41 I HA 0.678 4.849 4.170 0.001 0.000 0.292 41 I C 0.047 176.091 176.117 -0.121 0.000 0.989 41 I CA -0.433 60.777 61.300 -0.150 0.000 1.188 41 I CB 1.674 39.528 38.000 -0.243 0.000 1.342 41 I HN 0.868 nan 8.210 nan 0.000 0.457 42 M N 4.170 123.721 119.600 -0.082 0.000 2.622 42 M HA 0.764 5.245 4.480 0.001 0.000 0.276 42 M C -0.598 175.693 176.300 -0.015 0.000 1.265 42 M CA -0.622 54.649 55.300 -0.047 0.000 0.850 42 M CB 2.075 34.681 32.600 0.010 0.000 1.720 42 M HN 0.478 nan 8.290 nan 0.000 0.465 43 G N 0.698 109.511 108.800 0.021 0.000 2.543 43 G HA2 0.423 4.384 3.960 0.001 0.000 0.290 43 G HA3 0.423 4.384 3.960 0.001 0.000 0.290 43 G C 0.156 175.134 174.900 0.130 0.000 1.310 43 G CA -0.472 44.675 45.100 0.078 0.000 1.025 43 G HN 0.977 nan 8.290 nan 0.000 0.502 44 R N -1.262 119.328 120.500 0.150 0.000 2.075 44 R HA -0.065 4.275 4.340 0.001 0.000 0.232 44 R C 2.299 178.681 176.300 0.138 0.000 1.126 44 R CA 1.980 58.179 56.100 0.166 0.000 0.963 44 R CB -0.750 29.590 30.300 0.067 0.000 0.858 44 R HN 0.743 nan 8.270 nan 0.000 0.435 45 H N -1.208 117.947 119.070 0.141 0.000 2.353 45 H HA -0.038 4.519 4.556 0.001 0.000 0.300 45 H C 1.829 177.193 175.328 0.060 0.000 1.090 45 H CA 2.097 58.196 56.048 0.086 0.000 1.327 45 H CB -0.212 29.577 29.762 0.045 0.000 1.383 45 H HN 0.203 nan 8.280 nan 0.000 0.508 46 T N 0.661 115.321 114.554 0.177 0.000 2.833 46 T HA -0.205 4.145 4.350 0.001 0.000 0.269 46 T C 1.754 176.511 174.700 0.095 0.000 1.054 46 T CA 1.111 63.265 62.100 0.090 0.000 1.135 46 T CB -0.278 68.624 68.868 0.057 0.000 0.869 46 T HN 0.573 nan 8.240 nan 0.000 0.466 47 W N 2.688 123.974 121.300 -0.022 0.000 2.381 47 W HA -0.134 4.526 4.660 0.001 0.000 0.301 47 W C 1.777 178.287 176.519 -0.013 0.000 1.205 47 W CA 1.284 58.606 57.345 -0.039 0.000 1.285 47 W CB 0.007 29.434 29.460 -0.055 0.000 1.133 47 W HN 0.367 nan 8.180 nan 0.000 0.521 48 E N 0.513 120.589 120.200 -0.207 0.000 2.152 48 E HA -0.162 4.188 4.350 0.001 0.000 0.192 48 E C 2.084 178.543 176.600 -0.235 0.000 0.983 48 E CA 1.629 57.860 56.400 -0.281 0.000 0.818 48 E CB -0.861 28.787 29.700 -0.087 0.000 0.758 48 E HN 0.272 nan 8.360 nan 0.000 0.467 49 S N 1.093 116.706 115.700 -0.146 0.000 2.461 49 S HA 0.020 4.491 4.470 0.001 0.000 0.228 49 S C 2.138 176.633 174.600 -0.176 0.000 1.005 49 S CA 0.325 58.445 58.200 -0.133 0.000 0.942 49 S CB -0.350 62.800 63.200 -0.083 0.000 0.776 49 S HN 0.155 nan 8.310 nan 0.000 0.514 50 I N 1.419 121.853 120.570 -0.226 0.000 2.333 50 I HA 0.112 4.282 4.170 0.001 0.000 0.246 50 I C 2.390 178.335 176.117 -0.287 0.000 1.106 50 I CA 1.011 62.176 61.300 -0.225 0.000 1.411 50 I CB -0.761 37.133 38.000 -0.177 0.000 1.082 50 I HN 0.535 nan 8.210 nan 0.000 0.420 51 G N 1.281 109.802 108.800 -0.464 0.000 2.241 51 G HA2 -0.229 3.732 3.960 0.001 0.000 0.244 51 G HA3 -0.229 3.732 3.960 0.001 0.000 0.244 51 G C 0.448 175.062 174.900 -0.477 0.000 0.998 51 G CA 0.395 45.233 45.100 -0.436 0.000 0.621 51 G HN 0.435 nan 8.290 nan 0.000 0.519 52 R N -0.731 119.474 120.500 -0.492 0.000 2.752 52 R HA 0.487 4.828 4.340 0.001 0.000 0.277 52 R C -3.521 172.741 176.300 -0.062 0.000 1.024 52 R CA -1.290 54.655 56.100 -0.258 0.000 0.866 52 R CB -0.294 29.949 30.300 -0.095 0.000 1.278 52 R HN 0.137 nan 8.270 nan 0.000 0.473 53 P HA 0.210 nan 4.420 nan 0.000 0.271 53 P C 0.005 177.372 177.300 0.111 0.000 1.233 53 P CA -0.288 62.957 63.100 0.242 0.000 0.764 53 P CB 0.510 32.324 31.700 0.191 0.000 0.825 54 L N 6.370 127.660 121.223 0.111 0.000 2.584 54 L HA 0.058 4.399 4.340 0.001 0.000 0.272 54 L C -1.755 175.139 176.870 0.041 0.000 1.195 54 L CA -1.476 53.411 54.840 0.079 0.000 0.920 54 L CB -0.650 41.477 42.059 0.114 0.000 1.173 54 L HN 0.200 nan 8.230 nan 0.000 0.489 55 P HA 0.069 nan 4.420 nan 0.000 0.268 55 P C 0.774 178.065 177.300 -0.014 0.000 1.205 55 P CA 0.340 63.444 63.100 0.006 0.000 0.771 55 P CB 0.890 32.593 31.700 0.004 0.000 0.858 56 G N 1.514 110.300 108.800 -0.023 0.000 2.148 56 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 56 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 56 G C 0.117 174.982 174.900 -0.058 0.000 0.981 56 G CA -0.114 44.961 45.100 -0.041 0.000 0.670 56 G HN 0.593 nan 8.290 nan 0.000 0.528 57 R N -0.626 119.844 120.500 -0.050 0.000 2.744 57 R HA 0.559 4.899 4.340 0.001 0.000 0.279 57 R C -0.150 176.117 176.300 -0.054 0.000 0.977 57 R CA -0.900 55.161 56.100 -0.065 0.000 0.906 57 R CB 1.478 31.735 30.300 -0.071 0.000 1.197 57 R HN 0.137 nan 8.270 nan 0.000 0.463 58 K N 2.411 122.770 120.400 -0.067 0.000 2.284 58 K HA 0.177 4.498 4.320 0.001 0.000 0.287 58 K C -0.804 175.742 176.600 -0.089 0.000 1.081 58 K CA -0.240 56.004 56.287 -0.072 0.000 0.910 58 K CB 0.464 32.922 32.500 -0.068 0.000 1.088 58 K HN 0.513 nan 8.250 nan 0.000 0.478 59 N N 5.744 124.380 118.700 -0.105 0.000 2.415 59 N HA 0.132 4.873 4.740 0.001 0.000 0.246 59 N C -0.784 174.571 175.510 -0.258 0.000 1.078 59 N CA -0.106 52.854 53.050 -0.150 0.000 0.942 59 N CB 0.739 39.148 38.487 -0.130 0.000 1.140 59 N HN 0.420 nan 8.380 nan 0.000 0.501 60 I N 3.273 123.707 120.570 -0.225 0.000 2.339 60 I HA 0.286 4.457 4.170 0.001 0.000 0.290 60 I C -0.252 175.684 176.117 -0.300 0.000 0.994 60 I CA -0.543 60.607 61.300 -0.249 0.000 1.191 60 I CB 1.176 39.097 38.000 -0.132 0.000 1.343 60 I HN 0.282 nan 8.210 nan 0.000 0.458 61 I N 7.162 127.450 120.570 -0.468 0.000 2.330 61 I HA 0.271 4.442 4.170 0.001 0.000 0.289 61 I C -0.309 175.727 176.117 -0.135 0.000 1.001 61 I CA -0.231 60.803 61.300 -0.444 0.000 1.193 61 I CB 1.189 38.549 38.000 -1.066 0.000 1.345 61 I HN 0.389 nan 8.210 nan 0.000 0.461 62 L N 5.983 127.196 121.223 -0.016 0.000 2.282 62 L HA 0.481 4.822 4.340 0.001 0.000 0.287 62 L C -0.025 176.912 176.870 0.112 0.000 1.075 62 L CA 0.266 55.152 54.840 0.078 0.000 0.839 62 L CB 0.414 42.545 42.059 0.121 0.000 1.219 62 L HN 0.713 nan 8.230 nan 0.000 0.434 63 S N 1.287 117.075 115.700 0.148 0.000 2.618 63 S HA 0.416 4.887 4.470 0.001 0.000 0.277 63 S C 0.462 175.119 174.600 0.095 0.000 1.138 63 S CA -0.458 57.827 58.200 0.142 0.000 0.844 63 S CB 2.232 65.562 63.200 0.216 0.000 1.127 63 S HN 0.525 nan 8.310 nan 0.000 0.474 64 S N 0.875 116.609 115.700 0.058 0.000 2.502 64 S HA 0.235 4.705 4.470 0.001 0.000 0.215 64 S C 0.144 174.740 174.600 -0.006 0.000 1.009 64 S CA -0.052 58.164 58.200 0.027 0.000 0.908 64 S CB 0.099 63.314 63.200 0.025 0.000 0.801 64 S HN 0.591 nan 8.310 nan 0.000 0.505 65 Q N 0.901 120.686 119.800 -0.024 0.000 2.204 65 Q HA 0.437 4.777 4.340 0.001 0.000 0.254 65 Q C -2.019 173.867 176.000 -0.190 0.000 0.981 65 Q CA -1.875 53.878 55.803 -0.084 0.000 0.897 65 Q CB -0.932 27.762 28.738 -0.073 0.000 1.273 65 Q HN 0.129 nan 8.270 nan 0.000 0.464 66 P HA 0.151 nan 4.420 nan 0.000 0.261 66 P C 0.397 177.276 177.300 -0.701 0.000 1.183 66 P CA 0.558 63.445 63.100 -0.355 0.000 0.761 66 P CB -0.002 nan 31.700 nan 0.000 0.785 67 G N 2.347 110.522 108.800 -1.042 0.000 2.254 67 G HA2 0.402 4.363 3.960 0.001 0.000 0.253 67 G HA3 0.402 4.363 3.960 0.001 0.000 0.253 67 G C 1.087 175.271 174.900 -1.193 0.000 1.246 67 G CA 0.768 44.531 45.100 -2.229 0.000 0.946 67 G HN 0.919 nan 8.290 nan 0.000 0.474 68 T N 2.760 116.716 114.554 -0.997 0.000 2.559 68 T HA 0.026 4.376 4.350 0.001 0.000 0.251 68 T C 1.121 175.891 174.700 0.118 0.000 1.122 68 T CA 1.577 63.589 62.100 -0.146 0.000 1.231 68 T CB -0.339 68.645 68.868 0.193 0.000 0.881 68 T HN 0.496 nan 8.240 nan 0.000 0.397 69 D N 0.715 121.382 120.400 0.445 0.000 2.356 69 D HA 0.321 4.962 4.640 0.001 0.000 0.258 69 D C 0.801 177.311 176.300 0.350 0.000 1.279 69 D CA 0.402 54.626 54.000 0.373 0.000 1.016 69 D CB 0.463 41.541 40.800 0.462 0.000 1.107 69 D HN 0.682 nan 8.370 nan 0.000 0.544 70 D N -1.698 118.841 120.400 0.232 0.000 2.516 70 D HA 0.035 4.676 4.640 0.001 0.000 0.241 70 D C 1.112 177.470 176.300 0.097 0.000 1.246 70 D CA -0.126 53.978 54.000 0.173 0.000 0.808 70 D CB 0.083 40.948 40.800 0.110 0.000 1.147 70 D HN -0.012 nan 8.370 nan 0.000 0.527 71 R N 0.943 121.495 120.500 0.086 0.000 2.235 71 R HA 0.111 4.451 4.340 0.001 0.000 0.213 71 R C 1.104 177.379 176.300 -0.041 0.000 1.059 71 R CA 0.546 56.671 56.100 0.041 0.000 0.997 71 R CB -0.084 30.266 30.300 0.082 0.000 0.884 71 R HN 0.312 nan 8.270 nan 0.000 0.462 72 V N -3.605 116.225 119.914 -0.140 0.000 2.919 72 V HA 0.555 4.675 4.120 0.001 0.000 0.316 72 V C -0.057 175.807 176.094 -0.384 0.000 1.077 72 V CA -0.971 61.111 62.300 -0.364 0.000 0.977 72 V CB 2.217 33.580 31.823 -0.767 0.000 1.039 72 V HN -0.118 nan 8.190 nan 0.000 0.441 73 T N 2.945 117.273 114.554 -0.377 0.000 2.806 73 T HA 0.476 4.826 4.350 0.001 0.000 0.290 73 T C -0.992 173.481 174.700 -0.378 0.000 0.966 73 T CA 0.375 62.335 62.100 -0.233 0.000 1.060 73 T CB 0.434 69.221 68.868 -0.135 0.000 0.927 73 T HN 0.726 nan 8.240 nan 0.000 0.485 74 W N 2.854 124.073 121.300 -0.135 0.000 2.529 74 W HA 0.602 5.263 4.660 0.001 0.000 0.321 74 W C -0.374 176.096 176.519 -0.082 0.000 1.047 74 W CA -0.787 56.474 57.345 -0.139 0.000 1.216 74 W CB 1.270 30.643 29.460 -0.144 0.000 1.357 74 W HN 0.549 nan 8.180 nan 0.000 0.489 75 V N -0.588 119.415 119.914 0.149 0.000 3.040 75 V HA 0.874 4.994 4.120 0.001 0.000 0.312 75 V C 0.044 176.197 176.094 0.097 0.000 1.115 75 V CA -0.961 61.398 62.300 0.098 0.000 0.998 75 V CB 1.141 33.000 31.823 0.059 0.000 1.042 75 V HN 0.548 nan 8.190 nan 0.000 0.433 76 K N 0.532 120.972 120.400 0.067 0.000 2.367 76 K HA 0.654 4.974 4.320 0.001 0.000 0.194 76 K C 0.713 177.336 176.600 0.039 0.000 1.027 76 K CA 0.763 57.081 56.287 0.051 0.000 1.075 76 K CB -0.220 32.299 32.500 0.032 0.000 0.845 76 K HN 1.618 nan 8.250 nan 0.000 0.529 77 S N -2.212 113.512 115.700 0.040 0.000 2.570 77 S HA 0.429 4.899 4.470 0.001 0.000 0.270 77 S C 0.837 175.450 174.600 0.023 0.000 1.149 77 S CA -0.077 58.134 58.200 0.019 0.000 0.837 77 S CB 1.553 64.754 63.200 0.003 0.000 1.124 77 S HN -0.002 nan 8.310 nan 0.000 0.465 78 V N 1.429 121.316 119.914 -0.046 0.000 2.287 78 V HA -0.196 3.924 4.120 0.001 0.000 0.248 78 V C 2.077 178.162 176.094 -0.014 0.000 1.053 78 V CA 2.430 64.654 62.300 -0.125 0.000 1.027 78 V CB -0.812 30.753 31.823 -0.430 0.000 0.646 78 V HN 0.934 nan 8.190 nan 0.000 0.447 79 D N -0.689 119.696 120.400 -0.024 0.000 2.178 79 D HA -0.197 4.444 4.640 0.001 0.000 0.201 79 D C 2.088 178.409 176.300 0.035 0.000 0.980 79 D CA 1.294 55.299 54.000 0.009 0.000 0.842 79 D CB 0.045 40.842 40.800 -0.005 0.000 0.948 79 D HN 0.587 nan 8.370 nan 0.000 0.472 80 E N 0.495 120.717 120.200 0.037 0.000 2.216 80 E HA -0.023 4.328 4.350 0.001 0.000 0.192 80 E C 2.076 178.711 176.600 0.059 0.000 0.988 80 E CA 0.379 56.804 56.400 0.042 0.000 0.834 80 E CB 0.169 29.891 29.700 0.037 0.000 0.772 80 E HN 0.123 nan 8.360 nan 0.000 0.479 81 A N 1.306 124.185 122.820 0.099 0.000 1.902 81 A HA -0.175 4.146 4.320 0.001 0.000 0.217 81 A C 1.996 179.646 177.584 0.110 0.000 1.181 81 A CA 1.034 53.150 52.037 0.130 0.000 0.623 81 A CB -0.407 18.767 19.000 0.290 0.000 0.818 81 A HN 0.224 nan 8.150 nan 0.000 0.443 82 I N 0.055 120.703 120.570 0.131 0.000 2.090 82 I HA -0.238 3.933 4.170 0.001 0.000 0.236 82 I C 3.034 179.183 176.117 0.053 0.000 1.064 82 I CA 1.466 62.827 61.300 0.102 0.000 1.324 82 I CB -1.848 36.214 38.000 0.102 0.000 1.044 82 I HN 0.354 nan 8.210 nan 0.000 0.399 83 A N 1.231 124.078 122.820 0.044 0.000 1.915 83 A HA -0.272 4.048 4.320 0.001 0.000 0.220 83 A C 2.524 180.118 177.584 0.016 0.000 1.198 83 A CA 2.913 54.966 52.037 0.026 0.000 0.647 83 A CB -1.118 17.896 19.000 0.023 0.000 0.825 83 A HN 0.490 nan 8.150 nan 0.000 0.456 84 A N -1.537 121.292 122.820 0.015 0.000 2.024 84 A HA -0.153 4.167 4.320 0.001 0.000 0.220 84 A C 2.151 179.729 177.584 -0.010 0.000 1.164 84 A CA 1.721 53.758 52.037 -0.000 0.000 0.643 84 A CB -1.116 17.880 19.000 -0.006 0.000 0.806 84 A HN 0.677 nan 8.150 nan 0.000 0.451 85 C N -1.825 117.473 119.300 -0.003 0.000 2.514 85 C HA 0.440 4.901 4.460 0.001 0.000 0.271 85 C C 1.931 176.915 174.990 -0.009 0.000 1.399 85 C CA -0.048 58.962 59.018 -0.013 0.000 1.765 85 C CB -1.599 26.137 27.740 -0.007 0.000 1.893 85 C HN 1.058 nan 8.230 nan 0.000 0.531 86 G N 0.689 109.489 108.800 -0.000 0.000 2.569 86 G HA2 -0.223 3.738 3.960 0.001 0.000 0.259 86 G HA3 -0.223 3.738 3.960 0.001 0.000 0.259 86 G C -0.679 174.222 174.900 0.003 0.000 1.263 86 G CA 0.185 45.285 45.100 0.000 0.000 0.928 86 G HN 0.409 nan 8.290 nan 0.000 0.572 87 D N 0.914 121.314 120.400 -0.000 0.000 2.441 87 D HA 0.488 5.128 4.640 0.001 0.000 0.231 87 D C 0.378 176.674 176.300 -0.005 0.000 1.073 87 D CA 0.282 54.283 54.000 0.001 0.000 0.850 87 D CB 1.103 41.906 40.800 0.003 0.000 1.062 87 D HN 0.795 nan 8.370 nan 0.000 0.524 88 V N 1.834 121.744 119.914 -0.007 0.000 2.960 88 V HA 0.503 4.623 4.120 0.001 0.000 0.315 88 V C -1.857 174.232 176.094 -0.010 0.000 1.087 88 V CA -1.637 60.654 62.300 -0.015 0.000 0.982 88 V CB 1.345 33.152 31.823 -0.027 0.000 1.039 88 V HN 0.194 nan 8.190 nan 0.000 0.437 89 P HA -0.007 nan 4.420 nan 0.000 0.214 89 P C 0.155 177.455 177.300 0.000 0.000 1.163 89 P CA 1.216 64.311 63.100 -0.007 0.000 0.883 89 P CB 0.310 32.001 31.700 -0.015 0.000 0.788 90 E N -0.853 119.339 120.200 -0.013 0.000 2.293 90 E HA 0.499 4.849 4.350 0.001 0.000 0.270 90 E C -1.155 175.424 176.600 -0.034 0.000 0.879 90 E CA -0.657 55.738 56.400 -0.008 0.000 0.756 90 E CB 1.320 31.017 29.700 -0.004 0.000 1.208 90 E HN -0.118 nan 8.360 nan 0.000 0.428 91 I N 3.576 124.131 120.570 -0.025 0.000 2.474 91 I HA 0.350 4.521 4.170 0.001 0.000 0.294 91 I C -0.535 175.538 176.117 -0.073 0.000 1.005 91 I CA -1.061 60.205 61.300 -0.056 0.000 1.113 91 I CB 1.640 39.617 38.000 -0.038 0.000 1.289 91 I HN 0.397 nan 8.210 nan 0.000 0.436 92 M N 5.986 125.514 119.600 -0.121 0.000 2.205 92 M HA 0.384 4.864 4.480 0.001 0.000 0.344 92 M C -0.667 175.555 176.300 -0.129 0.000 1.085 92 M CA -0.800 54.422 55.300 -0.131 0.000 1.001 92 M CB 1.474 33.941 32.600 -0.222 0.000 1.626 92 M HN 0.146 nan 8.290 nan 0.000 0.442 93 V N 5.688 125.546 119.914 -0.094 0.000 2.333 93 V HA 0.287 4.407 4.120 0.001 0.000 0.274 93 V C 1.269 177.407 176.094 0.073 0.000 1.028 93 V CA -0.282 61.930 62.300 -0.146 0.000 0.851 93 V CB 0.946 32.582 31.823 -0.313 0.000 1.000 93 V HN 0.881 nan 8.190 nan 0.000 0.456 94 I N 2.416 123.008 120.570 0.036 0.000 3.883 94 I HA 0.661 4.832 4.170 0.001 0.000 0.326 94 I C 0.804 176.913 176.117 -0.014 0.000 1.283 94 I CA 0.487 61.886 61.300 0.165 0.000 1.161 94 I CB -0.091 38.073 38.000 0.274 0.000 1.012 94 I HN 0.724 nan 8.210 nan 0.000 0.421 95 G N 0.457 108.998 108.800 -0.431 0.000 2.498 95 G HA2 0.174 4.134 3.960 0.001 0.000 0.651 95 G HA3 0.174 4.134 3.960 0.001 0.000 0.651 95 G C -0.387 174.290 174.900 -0.371 0.000 1.284 95 G CA -0.589 43.963 45.100 -0.913 0.000 0.950 95 G HN 0.652 nan 8.290 nan 0.000 0.511 96 G N -1.743 106.895 108.800 -0.271 0.000 2.667 96 G HA2 0.790 4.751 3.960 0.001 0.000 0.310 96 G HA3 0.790 4.751 3.960 0.001 0.000 0.310 96 G C 1.486 176.256 174.900 -0.216 0.000 1.259 96 G CA 1.161 46.047 45.100 -0.357 0.000 1.019 96 G HN 2.374 nan 8.290 nan 0.000 0.496 97 G N 0.649 109.488 108.800 0.065 0.000 2.985 97 G HA2 -0.431 3.530 3.960 0.001 0.000 0.362 97 G HA3 -0.431 3.530 3.960 0.001 0.000 0.362 97 G C 1.813 176.785 174.900 0.120 0.000 1.381 97 G CA 1.593 46.798 45.100 0.175 0.000 1.360 97 G HN 0.658 nan 8.290 nan 0.000 0.810 98 R N 0.308 120.849 120.500 0.069 0.000 2.083 98 R HA -0.028 4.313 4.340 0.001 0.000 0.237 98 R C 2.909 179.270 176.300 0.102 0.000 1.137 98 R CA 1.611 57.757 56.100 0.077 0.000 0.951 98 R CB -1.414 28.929 30.300 0.072 0.000 0.851 98 R HN 0.500 nan 8.270 nan 0.000 0.434 99 V N 0.349 120.306 119.914 0.072 0.000 2.490 99 V HA -0.230 3.891 4.120 0.001 0.000 0.250 99 V C 2.021 178.284 176.094 0.281 0.000 1.061 99 V CA 1.404 63.807 62.300 0.172 0.000 1.064 99 V CB -0.718 31.132 31.823 0.045 0.000 0.670 99 V HN 0.145 nan 8.190 nan 0.000 0.461 100 Y N 0.846 121.233 120.300 0.146 0.000 2.200 100 Y HA -0.142 4.409 4.550 0.001 0.000 0.290 100 Y C 2.547 178.467 175.900 0.032 0.000 1.137 100 Y CA 1.220 59.355 58.100 0.059 0.000 1.163 100 Y CB -0.570 37.816 38.460 -0.124 0.000 0.988 100 Y HN 0.329 nan 8.280 nan 0.000 0.518 101 E N -0.233 120.073 120.200 0.176 0.000 2.072 101 E HA -0.219 4.131 4.350 0.001 0.000 0.191 101 E C 1.908 178.562 176.600 0.091 0.000 0.985 101 E CA 1.162 57.615 56.400 0.089 0.000 0.801 101 E CB -0.160 29.576 29.700 0.059 0.000 0.750 101 E HN 0.523 nan 8.360 nan 0.000 0.452 102 Q N -1.109 118.744 119.800 0.087 0.000 2.500 102 Q HA -0.068 4.272 4.340 0.001 0.000 0.213 102 Q C 0.662 176.541 176.000 -0.202 0.000 0.974 102 Q CA 0.725 56.483 55.803 -0.075 0.000 0.918 102 Q CB 0.243 28.887 28.738 -0.156 0.000 0.980 102 Q HN 0.269 nan 8.270 nan 0.000 0.505 103 F N -2.440 117.563 119.950 0.087 0.000 2.778 103 F HA 0.068 4.596 4.527 0.001 0.000 0.314 103 F C 1.271 177.155 175.800 0.140 0.000 1.073 103 F CA -0.314 57.752 58.000 0.110 0.000 1.218 103 F CB 0.212 39.287 39.000 0.126 0.000 1.037 103 F HN -0.009 nan 8.300 nan 0.000 0.594 104 L N 2.992 124.397 121.223 0.302 0.000 2.043 104 L HA -0.108 4.232 4.340 0.001 0.000 0.212 104 L C -0.550 176.512 176.870 0.320 0.000 1.075 104 L CA 2.295 57.300 54.840 0.274 0.000 0.752 104 L CB -1.602 40.548 42.059 0.152 0.000 0.891 104 L HN -0.099 nan 8.230 nan 0.000 0.432 105 P HA -0.156 nan 4.420 nan 0.000 0.220 105 P C 0.985 178.387 177.300 0.170 0.000 1.148 105 P CA 2.148 65.358 63.100 0.183 0.000 0.803 105 P CB -0.191 31.574 31.700 0.108 0.000 0.782 106 K N -0.595 119.922 120.400 0.195 0.000 2.374 106 K HA 0.492 4.812 4.320 0.001 0.000 0.196 106 K C 1.216 177.957 176.600 0.235 0.000 1.023 106 K CA 0.469 56.867 56.287 0.185 0.000 1.103 106 K CB -0.487 32.123 32.500 0.184 0.000 0.848 106 K HN 0.342 nan 8.250 nan 0.000 0.528 107 A N 0.503 123.513 122.820 0.318 0.000 2.316 107 A HA 0.524 4.845 4.320 0.001 0.000 0.284 107 A C 0.660 178.488 177.584 0.408 0.000 1.115 107 A CA -0.241 52.033 52.037 0.395 0.000 0.812 107 A CB 0.615 19.899 19.000 0.474 0.000 1.064 107 A HN 0.398 nan 8.150 nan 0.000 0.489 108 Q N -0.161 119.849 119.800 0.350 0.000 2.179 108 Q HA 0.204 4.545 4.340 0.001 0.000 0.244 108 Q C -0.207 176.010 176.000 0.361 0.000 0.808 108 Q CA 0.300 56.226 55.803 0.204 0.000 0.955 108 Q CB 0.921 29.713 28.738 0.091 0.000 1.141 108 Q HN 0.687 nan 8.270 nan 0.000 0.485 109 K N 0.950 121.594 120.400 0.406 0.000 2.498 109 K HA 0.590 4.911 4.320 0.001 0.000 0.254 109 K C -1.773 174.900 176.600 0.122 0.000 0.933 109 K CA -0.399 56.028 56.287 0.234 0.000 0.806 109 K CB 1.803 34.339 32.500 0.059 0.000 1.301 109 K HN -0.078 nan 8.250 nan 0.000 0.432 110 L N 3.581 124.748 121.223 -0.093 0.000 2.436 110 L HA 0.474 4.814 4.340 0.001 0.000 0.268 110 L C -1.501 175.253 176.870 -0.194 0.000 0.974 110 L CA -0.968 53.770 54.840 -0.171 0.000 0.826 110 L CB 1.682 43.450 42.059 -0.485 0.000 1.291 110 L HN 0.630 nan 8.230 nan 0.000 0.406 111 Y N 3.735 124.018 120.300 -0.029 0.000 2.447 111 Y HA 0.520 5.071 4.550 0.001 0.000 0.325 111 Y C -0.290 175.656 175.900 0.077 0.000 0.976 111 Y CA -0.477 57.705 58.100 0.137 0.000 1.280 111 Y CB 1.289 39.831 38.460 0.137 0.000 1.104 111 Y HN 0.277 nan 8.280 nan 0.000 0.486 112 L N 3.206 124.494 121.223 0.109 0.000 2.329 112 L HA 0.631 4.971 4.340 0.001 0.000 0.279 112 L C -0.278 176.480 176.870 -0.187 0.000 1.014 112 L CA -0.646 54.064 54.840 -0.216 0.000 0.814 112 L CB 2.056 43.776 42.059 -0.564 0.000 1.257 112 L HN 0.467 nan 8.230 nan 0.000 0.424 113 T N 1.291 115.682 114.554 -0.273 0.000 2.912 113 T HA 0.316 4.667 4.350 0.001 0.000 0.326 113 T C -0.340 174.136 174.700 -0.373 0.000 1.080 113 T CA -0.537 61.427 62.100 -0.226 0.000 1.000 113 T CB -0.033 68.786 68.868 -0.083 0.000 1.008 113 T HN 0.316 nan 8.240 nan 0.000 0.473 114 H N 3.784 122.768 119.070 -0.143 0.000 2.723 114 H HA 0.358 4.914 4.556 0.001 0.000 0.294 114 H C 0.014 175.237 175.328 -0.175 0.000 1.079 114 H CA -0.205 55.766 56.048 -0.129 0.000 1.411 114 H CB 0.745 30.468 29.762 -0.065 0.000 1.439 114 H HN 0.491 nan 8.280 nan 0.000 0.474 115 I N 2.944 123.423 120.570 -0.151 0.000 2.377 115 I HA 0.054 4.225 4.170 0.001 0.000 0.293 115 I C 0.399 176.456 176.117 -0.100 0.000 0.987 115 I CA -0.639 60.512 61.300 -0.248 0.000 1.185 115 I CB 1.697 39.272 38.000 -0.709 0.000 1.341 115 I HN 0.391 nan 8.210 nan 0.000 0.455 116 D N 7.378 127.776 120.400 -0.004 0.000 2.551 116 D HA 0.352 4.993 4.640 0.001 0.000 0.223 116 D C -0.238 176.165 176.300 0.172 0.000 1.144 116 D CA 0.212 54.264 54.000 0.087 0.000 1.025 116 D CB 0.824 41.693 40.800 0.115 0.000 1.085 116 D HN 0.573 nan 8.370 nan 0.000 0.506 117 A N 2.495 125.381 122.820 0.111 0.000 2.446 117 A HA 0.258 4.578 4.320 0.001 0.000 0.282 117 A C -0.137 177.545 177.584 0.162 0.000 1.102 117 A CA -0.804 51.335 52.037 0.170 0.000 0.737 117 A CB 1.170 20.180 19.000 0.017 0.000 1.212 117 A HN 0.188 nan 8.150 nan 0.000 0.434 118 E N 1.830 122.123 120.200 0.154 0.000 2.052 118 E HA 0.391 4.741 4.350 0.001 0.000 0.283 118 E C -0.821 175.845 176.600 0.109 0.000 1.071 118 E CA -0.225 56.246 56.400 0.117 0.000 0.851 118 E CB 1.446 31.204 29.700 0.096 0.000 1.066 118 E HN 0.342 nan 8.360 nan 0.000 0.396 119 V N 3.653 123.623 119.914 0.094 0.000 2.487 119 V HA 0.126 4.246 4.120 0.001 0.000 0.298 119 V C 0.164 176.274 176.094 0.027 0.000 1.028 119 V CA -0.850 61.482 62.300 0.052 0.000 0.860 119 V CB 1.808 33.653 31.823 0.036 0.000 0.991 119 V HN 0.610 nan 8.190 nan 0.000 0.427 120 E N 2.579 122.788 120.200 0.016 0.000 2.316 120 E HA 0.552 4.903 4.350 0.001 0.000 0.275 120 E C 0.207 176.799 176.600 -0.014 0.000 1.029 120 E CA 0.041 56.450 56.400 0.015 0.000 0.871 120 E CB 1.600 31.312 29.700 0.020 0.000 1.022 120 E HN 0.897 nan 8.360 nan 0.000 0.418 121 G N 2.094 110.881 108.800 -0.021 0.000 2.698 121 G HA2 0.120 4.080 3.960 0.001 0.000 0.293 121 G HA3 0.120 4.080 3.960 0.001 0.000 0.293 121 G C -0.289 174.595 174.900 -0.026 0.000 1.437 121 G CA -0.492 44.571 45.100 -0.061 0.000 0.852 121 G HN 0.400 nan 8.290 nan 0.000 0.499 122 D N -0.142 120.254 120.400 -0.007 0.000 2.277 122 D HA 0.051 4.692 4.640 0.001 0.000 0.209 122 D C 0.906 177.279 176.300 0.121 0.000 0.970 122 D CA 1.109 55.151 54.000 0.070 0.000 0.874 122 D CB 0.411 41.236 40.800 0.042 0.000 0.982 122 D HN 0.312 nan 8.370 nan 0.000 0.504 123 T N 1.227 115.790 114.554 0.015 0.000 2.882 123 T HA 0.291 4.642 4.350 0.001 0.000 0.287 123 T C -0.031 174.631 174.700 -0.064 0.000 0.992 123 T CA -0.201 61.935 62.100 0.059 0.000 1.076 123 T CB 1.456 70.350 68.868 0.043 0.000 0.961 123 T HN 0.050 nan 8.240 nan 0.000 0.490 124 H N 0.713 119.854 119.070 0.118 0.000 2.768 124 H HA 0.299 4.855 4.556 0.001 0.000 0.371 124 H C -0.664 174.776 175.328 0.187 0.000 1.151 124 H CA -0.758 55.383 56.048 0.155 0.000 1.165 124 H CB 1.700 31.533 29.762 0.119 0.000 1.722 124 H HN 0.513 nan 8.280 nan 0.000 0.543 125 F N 3.138 123.202 119.950 0.191 0.000 2.553 125 F HA 0.127 4.655 4.527 0.001 0.000 0.356 125 F C -1.947 173.934 175.800 0.136 0.000 1.142 125 F CA -1.302 56.759 58.000 0.102 0.000 1.322 125 F CB 0.467 39.469 39.000 0.004 0.000 1.126 125 F HN 0.314 nan 8.300 nan 0.000 0.599 126 P HA -0.078 nan 4.420 nan 0.000 0.269 126 P C -0.996 176.338 177.300 0.056 0.000 1.217 126 P CA -0.025 62.943 63.100 -0.220 0.000 0.783 126 P CB 0.383 31.879 31.700 -0.341 0.000 0.898 127 D N 1.990 122.436 120.400 0.076 0.000 2.346 127 D HA 0.005 4.645 4.640 0.001 0.000 0.260 127 D C -0.695 175.697 176.300 0.153 0.000 1.252 127 D CA -0.151 53.901 54.000 0.086 0.000 0.895 127 D CB 0.028 40.850 40.800 0.036 0.000 1.097 127 D HN 0.271 nan 8.370 nan 0.000 0.489 128 Y N 0.226 120.586 120.300 0.099 0.000 2.350 128 Y HA 0.482 5.032 4.550 0.001 0.000 0.340 128 Y C 0.285 176.294 175.900 0.183 0.000 1.006 128 Y CA -1.227 56.914 58.100 0.068 0.000 1.166 128 Y CB -0.076 38.281 38.460 -0.172 0.000 1.168 128 Y HN 0.278 nan 8.280 nan 0.000 0.502 129 E N 5.608 126.073 120.200 0.441 0.000 2.292 129 E HA 0.147 4.498 4.350 0.001 0.000 0.265 129 E C -2.337 174.511 176.600 0.414 0.000 1.093 129 E CA -1.850 54.755 56.400 0.342 0.000 0.922 129 E CB -0.153 29.717 29.700 0.283 0.000 1.001 129 E HN 0.681 nan 8.360 nan 0.000 0.444 130 P HA -0.189 nan 4.420 nan 0.000 0.214 130 P C 1.070 178.493 177.300 0.206 0.000 1.172 130 P CA 2.198 65.422 63.100 0.207 0.000 0.925 130 P CB 0.076 31.831 31.700 0.091 0.000 0.793 131 D N -1.227 119.254 120.400 0.134 0.000 2.663 131 D HA 0.043 4.683 4.640 0.001 0.000 0.243 131 D C 0.795 177.132 176.300 0.062 0.000 1.218 131 D CA 0.402 54.454 54.000 0.086 0.000 0.846 131 D CB -1.279 39.554 40.800 0.055 0.000 1.014 131 D HN 0.257 nan 8.370 nan 0.000 0.476 132 D N -2.372 118.082 120.400 0.090 0.000 2.430 132 D HA 0.113 4.753 4.640 0.001 0.000 0.289 132 D C -0.890 175.242 176.300 -0.280 0.000 1.215 132 D CA 0.004 53.958 54.000 -0.075 0.000 0.838 132 D CB 0.258 41.056 40.800 -0.004 0.000 1.290 132 D HN 0.448 nan 8.370 nan 0.000 0.521 133 W N 1.908 123.279 121.300 0.118 0.000 2.884 133 W HA 0.343 5.003 4.660 0.001 0.000 0.336 133 W C -0.911 175.675 176.519 0.111 0.000 1.038 133 W CA -0.928 56.492 57.345 0.124 0.000 1.247 133 W CB 1.251 30.827 29.460 0.192 0.000 1.351 133 W HN -0.099 nan 8.180 nan 0.000 0.446 134 E N 1.758 122.121 120.200 0.271 0.000 2.175 134 E HA 0.558 4.909 4.350 0.001 0.000 0.278 134 E C -0.427 176.287 176.600 0.190 0.000 0.969 134 E CA -0.667 55.845 56.400 0.186 0.000 0.796 134 E CB 1.858 31.622 29.700 0.106 0.000 1.104 134 E HN 0.106 nan 8.360 nan 0.000 0.395 135 S N 2.772 118.569 115.700 0.161 0.000 2.499 135 S HA 0.175 4.645 4.470 0.001 0.000 0.275 135 S C 0.432 175.108 174.600 0.127 0.000 1.257 135 S CA -0.659 57.627 58.200 0.144 0.000 1.050 135 S CB 0.882 64.158 63.200 0.125 0.000 0.937 135 S HN 0.512 nan 8.310 nan 0.000 0.490 136 V N 5.007 125.010 119.914 0.149 0.000 3.307 136 V HA 0.411 4.532 4.120 0.001 0.000 0.244 136 V C -0.049 176.201 176.094 0.261 0.000 1.196 136 V CA 0.072 62.471 62.300 0.164 0.000 1.132 136 V CB -0.258 31.649 31.823 0.141 0.000 0.875 136 V HN 0.786 nan 8.190 nan 0.000 0.468 137 F N 0.354 120.355 119.950 0.084 0.000 2.569 137 F HA 0.738 5.266 4.527 0.001 0.000 0.312 137 F C -0.588 175.281 175.800 0.115 0.000 1.109 137 F CA -0.454 57.612 58.000 0.109 0.000 0.919 137 F CB 2.208 41.301 39.000 0.154 0.000 1.211 137 F HN -0.187 nan 8.300 nan 0.000 0.446 138 S N 4.298 119.689 115.700 -0.516 0.000 2.619 138 S HA 0.383 4.853 4.470 0.001 0.000 0.280 138 S C -1.384 172.847 174.600 -0.617 0.000 1.150 138 S CA -0.670 57.309 58.200 -0.369 0.000 0.978 138 S CB 1.687 64.783 63.200 -0.172 0.000 1.041 138 S HN 0.658 nan 8.310 nan 0.000 0.485 139 E N 2.672 122.619 120.200 -0.422 0.000 2.502 139 E HA 0.271 4.622 4.350 0.001 0.000 0.261 139 E C -1.490 174.967 176.600 -0.237 0.000 0.974 139 E CA -0.394 55.812 56.400 -0.323 0.000 0.795 139 E CB 0.765 30.381 29.700 -0.139 0.000 1.385 139 E HN 0.529 nan 8.360 nan 0.000 0.400 140 F N 4.255 123.965 119.950 -0.400 0.000 2.429 140 F HA 0.315 4.843 4.527 0.001 0.000 0.348 140 F C -0.396 174.990 175.800 -0.690 0.000 1.109 140 F CA 0.222 57.963 58.000 -0.432 0.000 1.232 140 F CB 0.527 39.337 39.000 -0.316 0.000 1.157 140 F HN 0.427 nan 8.300 nan 0.000 0.564 141 H N 3.817 121.916 119.070 -1.618 0.000 2.821 141 H HA 0.263 4.820 4.556 0.001 0.000 0.373 141 H C -1.071 173.359 175.328 -1.497 0.000 1.165 141 H CA -0.996 54.261 56.048 -1.319 0.000 1.154 141 H CB 1.858 30.813 29.762 -1.346 0.000 1.765 141 H HN 0.545 nan 8.280 nan 0.000 0.549 142 D N 0.634 120.699 120.400 -0.559 0.000 2.294 142 D HA 0.353 4.993 4.640 0.001 0.000 0.250 142 D C 0.064 176.258 176.300 -0.177 0.000 1.058 142 D CA -0.469 53.369 54.000 -0.269 0.000 0.950 142 D CB 2.030 42.809 40.800 -0.035 0.000 1.158 142 D HN 0.578 nan 8.370 nan 0.000 0.453 143 A N 1.601 124.377 122.820 -0.074 0.000 2.407 143 A HA 0.368 4.689 4.320 0.001 0.000 0.248 143 A C -0.044 177.553 177.584 0.021 0.000 1.082 143 A CA -0.106 51.941 52.037 0.017 0.000 0.785 143 A CB 0.343 19.342 19.000 -0.002 0.000 1.020 143 A HN 0.633 nan 8.150 nan 0.000 0.489 144 D N -0.242 120.185 120.400 0.045 0.000 2.837 144 D HA 0.543 5.183 4.640 0.001 0.000 0.294 144 D C 0.729 177.047 176.300 0.029 0.000 1.158 144 D CA 0.052 54.073 54.000 0.035 0.000 1.073 144 D CB 0.506 41.333 40.800 0.045 0.000 1.419 144 D HN 0.422 nan 8.370 nan 0.000 0.584 145 A N -1.212 121.623 122.820 0.027 0.000 2.125 145 A HA -0.115 4.206 4.320 0.001 0.000 0.219 145 A C 1.591 179.191 177.584 0.026 0.000 1.156 145 A CA 1.570 53.621 52.037 0.022 0.000 0.671 145 A CB -0.608 18.404 19.000 0.020 0.000 0.794 145 A HN 0.428 nan 8.150 nan 0.000 0.459 146 Q N -0.695 119.125 119.800 0.033 0.000 2.353 146 Q HA 0.211 4.552 4.340 0.001 0.000 0.240 146 Q C -0.324 175.697 176.000 0.034 0.000 0.868 146 Q CA 0.208 56.030 55.803 0.032 0.000 0.944 146 Q CB 0.567 29.323 28.738 0.030 0.000 1.104 146 Q HN 0.512 nan 8.270 nan 0.000 0.531 147 N N 0.168 118.895 118.700 0.045 0.000 2.443 147 N HA 0.106 4.846 4.740 0.001 0.000 0.269 147 N C 0.080 175.637 175.510 0.078 0.000 0.985 147 N CA 0.129 53.208 53.050 0.047 0.000 0.921 147 N CB 1.902 40.430 38.487 0.068 0.000 1.195 147 N HN 0.106 nan 8.380 nan 0.000 0.492 148 S N 1.308 117.080 115.700 0.119 0.000 2.419 148 S HA -0.084 4.386 4.470 0.001 0.000 0.233 148 S C 0.372 174.942 174.600 -0.049 0.000 1.016 148 S CA 1.001 59.260 58.200 0.098 0.000 0.974 148 S CB -0.159 63.185 63.200 0.240 0.000 0.786 148 S HN 0.600 nan 8.310 nan 0.000 0.492 149 H N 0.011 119.100 119.070 0.031 0.000 2.834 149 H HA 0.696 5.253 4.556 0.001 0.000 0.369 149 H C -0.675 174.689 175.328 0.059 0.000 1.174 149 H CA -0.757 55.304 56.048 0.022 0.000 1.165 149 H CB 1.426 31.170 29.762 -0.030 0.000 1.820 149 H HN 0.122 nan 8.280 nan 0.000 0.558 150 S N 0.680 116.438 115.700 0.097 0.000 2.565 150 S HA 0.458 4.928 4.470 0.001 0.000 0.274 150 S C -1.321 173.169 174.600 -0.183 0.000 1.309 150 S CA -0.395 57.705 58.200 -0.166 0.000 1.043 150 S CB -0.171 62.984 63.200 -0.074 0.000 0.939 150 S HN 0.510 nan 8.310 nan 0.000 0.504 151 Y N 0.147 120.124 120.300 -0.538 0.000 2.638 151 Y HA 0.750 5.300 4.550 0.001 0.000 0.335 151 Y C -0.709 174.814 175.900 -0.628 0.000 1.155 151 Y CA -1.527 56.254 58.100 -0.532 0.000 1.046 151 Y CB 0.457 38.556 38.460 -0.600 0.000 1.303 151 Y HN 0.609 nan 8.280 nan 0.000 0.460 152 C N 2.415 121.485 119.300 -0.383 0.000 2.547 152 C HA 0.780 5.240 4.460 0.001 0.000 0.313 152 C C -1.503 173.321 174.990 -0.277 0.000 1.191 152 C CA -0.748 58.091 59.018 -0.299 0.000 1.474 152 C CB -0.015 27.721 27.740 -0.006 0.000 2.081 152 C HN 0.639 nan 8.230 nan 0.000 0.476 153 F N 3.751 123.609 119.950 -0.154 0.000 2.415 153 F HA 0.611 5.138 4.527 0.001 0.000 0.348 153 F C 0.584 176.350 175.800 -0.056 0.000 1.119 153 F CA -0.202 57.587 58.000 -0.352 0.000 1.069 153 F CB 1.007 39.596 39.000 -0.685 0.000 1.124 153 F HN 0.548 nan 8.300 nan 0.000 0.472 154 E N 2.968 123.337 120.200 0.282 0.000 2.393 154 E HA 0.688 5.039 4.350 0.001 0.000 0.273 154 E C -1.388 175.408 176.600 0.327 0.000 0.918 154 E CA -0.824 55.760 56.400 0.307 0.000 0.773 154 E CB 3.177 33.029 29.700 0.252 0.000 1.275 154 E HN 0.451 nan 8.360 nan 0.000 0.451 155 I N 2.879 123.604 120.570 0.258 0.000 2.571 155 I HA 0.285 4.455 4.170 0.001 0.000 0.289 155 I C -1.323 174.833 176.117 0.065 0.000 1.115 155 I CA -0.730 60.617 61.300 0.079 0.000 1.045 155 I CB 1.438 39.465 38.000 0.046 0.000 1.238 155 I HN 0.160 nan 8.210 nan 0.000 0.424 156 L N 5.295 126.525 121.223 0.012 0.000 2.365 156 L HA 0.577 4.918 4.340 0.001 0.000 0.273 156 L C -0.360 176.675 176.870 0.275 0.000 1.000 156 L CA -0.775 54.160 54.840 0.157 0.000 0.819 156 L CB 1.756 43.911 42.059 0.160 0.000 1.284 156 L HN 0.512 nan 8.230 nan 0.000 0.418 157 E N 2.121 122.479 120.200 0.264 0.000 2.191 157 E HA 0.349 4.700 4.350 0.001 0.000 0.278 157 E C -0.328 176.340 176.600 0.112 0.000 0.972 157 E CA -0.734 55.778 56.400 0.186 0.000 0.804 157 E CB 2.309 32.050 29.700 0.068 0.000 1.110 157 E HN 0.363 nan 8.360 nan 0.000 0.394 158 R N 1.257 121.618 120.500 -0.232 0.000 2.401 158 R HA 0.381 4.722 4.340 0.001 0.000 0.299 158 R C 0.174 176.244 176.300 -0.384 0.000 1.064 158 R CA 0.195 55.764 56.100 -0.884 0.000 1.000 158 R CB 0.289 29.865 30.300 -1.205 0.000 0.973 158 R HN 0.629 nan 8.270 nan 0.000 0.438 159 R N 0.000 120.309 120.500 -0.318 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.003 56.100 -0.162 0.000 0.921 159 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535