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 3d2u_1_D DATA FIRST_RESID 4 DATA SEQUENCE PKPTLWAEPG SVITQGSPVT LRcQGGQETQ EYRLYREKKT APWITRIPQE DATA SEQUENCE LVKKGQFPIP SITWEHAGRY RcYYGSDTAG RSESSDPLEL VVTGAYIKPT DATA SEQUENCE LSAQPSPVVN SGGNVTLQcD SQVAFDGFIL cKEXXXXXXQ cLNSXXXXXX DATA SEQUENCE XSRAIFSVGP VSPSRRWWYR cYAYDSNSPY EWSLPSDLLE LLVLG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.413 177.300 0.189 0.000 1.155 4 P CA 0.000 63.180 63.100 0.134 0.000 0.800 4 P CB 0.000 31.785 31.700 0.141 0.000 0.726 5 K N 3.074 123.557 120.400 0.139 0.000 2.489 5 K HA 0.374 4.629 4.320 -0.107 0.000 0.278 5 K C -1.965 174.790 176.600 0.259 0.000 1.000 5 K CA -0.983 55.404 56.287 0.167 0.000 1.012 5 K CB 0.203 32.772 32.500 0.115 0.000 0.903 5 K HN 0.177 nan 8.250 nan 0.000 0.485 6 P HA 0.065 nan 4.420 nan 0.000 0.275 6 P C -0.708 176.754 177.300 0.271 0.000 1.266 6 P CA -0.481 62.849 63.100 0.383 0.000 0.793 6 P CB 0.616 32.639 31.700 0.539 0.000 1.074 7 T N 0.812 115.537 114.554 0.284 0.000 2.824 7 T HA 0.487 4.772 4.350 -0.107 0.000 0.280 7 T C -0.411 174.503 174.700 0.356 0.000 0.995 7 T CA -0.262 62.005 62.100 0.277 0.000 1.009 7 T CB 0.599 69.615 68.868 0.246 0.000 0.955 7 T HN 0.277 nan 8.240 nan 0.000 0.452 8 L N 4.907 126.305 121.223 0.292 0.000 2.381 8 L HA 0.866 5.142 4.340 -0.107 0.000 0.274 8 L C -1.458 175.586 176.870 0.291 0.000 0.988 8 L CA -0.427 54.529 54.840 0.193 0.000 0.824 8 L CB 0.913 43.001 42.059 0.049 0.000 1.263 8 L HN 0.899 nan 8.230 nan 0.000 0.410 9 W N 4.365 125.646 121.300 -0.032 0.000 3.038 9 W HA 0.951 5.554 4.660 -0.095 0.000 0.347 9 W C -1.648 174.836 176.519 -0.058 0.000 1.219 9 W CA -0.732 56.589 57.345 -0.040 0.000 1.142 9 W CB 1.009 30.451 29.460 -0.029 0.000 1.484 9 W HN 0.767 nan 8.180 nan 0.000 0.586 10 A N 1.380 124.230 122.820 0.051 0.000 2.374 10 A HA 0.801 5.057 4.320 -0.107 0.000 0.317 10 A C -1.109 176.488 177.584 0.021 0.000 1.094 10 A CA -0.737 51.236 52.037 -0.106 0.000 0.765 10 A CB 1.721 20.659 19.000 -0.103 0.000 1.268 10 A HN 0.561 nan 8.150 nan 0.000 0.438 11 E N 2.162 122.322 120.200 -0.067 0.000 2.256 11 E HA 0.313 4.598 4.350 -0.107 0.000 0.268 11 E C -2.293 174.268 176.600 -0.065 0.000 0.877 11 E CA -1.579 54.823 56.400 0.002 0.000 0.757 11 E CB 2.309 32.031 29.700 0.038 0.000 1.183 11 E HN 0.442 nan 8.360 nan 0.000 0.418 12 P HA 0.027 nan 4.420 nan 0.000 0.229 12 P C 0.313 177.615 177.300 0.003 0.000 1.160 12 P CA 0.546 63.639 63.100 -0.011 0.000 0.777 12 P CB 0.883 32.569 31.700 -0.023 0.000 0.814 13 G N -0.599 108.187 108.800 -0.024 0.000 2.430 13 G HA2 0.280 4.176 3.960 -0.107 0.000 0.300 13 G HA3 0.280 4.176 3.960 -0.107 0.000 0.300 13 G C 0.131 174.996 174.900 -0.059 0.000 1.330 13 G CA 0.196 45.287 45.100 -0.015 0.000 0.813 13 G HN -0.080 nan 8.290 nan 0.000 0.487 14 S N -1.760 113.907 115.700 -0.055 0.000 2.548 14 S HA 0.285 4.691 4.470 -0.107 0.000 0.215 14 S C 0.407 174.908 174.600 -0.166 0.000 0.976 14 S CA 0.272 58.412 58.200 -0.100 0.000 0.908 14 S CB 0.439 63.604 63.200 -0.059 0.000 0.781 14 S HN 0.771 nan 8.310 nan 0.000 0.519 15 V N 2.708 122.531 119.914 -0.153 0.000 2.304 15 V HA 0.522 4.577 4.120 -0.107 0.000 0.278 15 V C -1.027 174.971 176.094 -0.161 0.000 1.018 15 V CA -0.611 61.549 62.300 -0.233 0.000 0.814 15 V CB 0.651 32.361 31.823 -0.187 0.000 1.021 15 V HN 0.280 nan 8.190 nan 0.000 0.440 16 I N 3.060 123.514 120.570 -0.193 0.000 2.474 16 I HA 0.388 4.494 4.170 -0.107 0.000 0.294 16 I C 0.633 176.669 176.117 -0.134 0.000 1.005 16 I CA -0.018 61.191 61.300 -0.151 0.000 1.113 16 I CB 2.107 39.993 38.000 -0.190 0.000 1.289 16 I HN 0.470 nan 8.210 nan 0.000 0.436 17 T N 5.237 119.742 114.554 -0.081 0.000 2.901 17 T HA 0.038 4.324 4.350 -0.107 0.000 0.301 17 T C 0.116 174.735 174.700 -0.135 0.000 1.012 17 T CA -0.234 61.836 62.100 -0.050 0.000 1.135 17 T CB 0.162 69.030 68.868 -0.000 0.000 0.936 17 T HN 0.542 nan 8.240 nan 0.000 0.539 18 Q N 2.609 122.305 119.800 -0.173 0.000 2.310 18 Q HA 0.042 4.318 4.340 -0.107 0.000 0.315 18 Q C 1.359 177.199 176.000 -0.266 0.000 1.081 18 Q CA 1.785 57.368 55.803 -0.366 0.000 0.981 18 Q CB 0.123 28.551 28.738 -0.517 0.000 1.184 18 Q HN 1.174 nan 8.270 nan 0.000 0.389 19 G N 2.982 111.599 108.800 -0.306 0.000 2.299 19 G HA2 -0.265 3.630 3.960 -0.107 0.000 0.237 19 G HA3 -0.265 3.630 3.960 -0.107 0.000 0.237 19 G C 0.204 174.989 174.900 -0.192 0.000 1.027 19 G CA 0.332 45.301 45.100 -0.219 0.000 0.619 19 G HN 0.668 nan 8.290 nan 0.000 0.513 20 S N 2.764 118.351 115.700 -0.189 0.000 2.600 20 S HA 0.572 4.978 4.470 -0.107 0.000 0.265 20 S C -2.044 172.427 174.600 -0.214 0.000 1.325 20 S CA -0.337 57.762 58.200 -0.168 0.000 1.002 20 S CB 1.565 64.683 63.200 -0.138 0.000 0.921 20 S HN 0.412 nan 8.310 nan 0.000 0.554 21 P HA 0.635 nan 4.420 nan 0.000 0.283 21 P C -1.209 175.955 177.300 -0.227 0.000 1.271 21 P CA -0.582 62.385 63.100 -0.223 0.000 0.841 21 P CB 0.969 32.567 31.700 -0.170 0.000 1.122 22 V N 0.240 119.990 119.914 -0.273 0.000 3.098 22 V HA 0.484 4.540 4.120 -0.107 0.000 0.294 22 V C -1.579 174.351 176.094 -0.274 0.000 1.351 22 V CA -0.227 61.921 62.300 -0.253 0.000 0.999 22 V CB 2.342 33.999 31.823 -0.276 0.000 1.104 22 V HN 0.570 nan 8.190 nan 0.000 0.438 23 T N 6.654 121.075 114.554 -0.223 0.000 2.841 23 T HA 0.607 4.893 4.350 -0.107 0.000 0.283 23 T C -0.700 173.860 174.700 -0.234 0.000 1.000 23 T CA -0.388 61.589 62.100 -0.204 0.000 0.977 23 T CB 1.379 70.142 68.868 -0.175 0.000 0.979 23 T HN 0.585 nan 8.240 nan 0.000 0.446 24 L N 3.613 124.735 121.223 -0.169 0.000 2.307 24 L HA 0.591 4.867 4.340 -0.107 0.000 0.282 24 L C 0.283 177.000 176.870 -0.255 0.000 1.051 24 L CA -0.863 53.836 54.840 -0.236 0.000 0.804 24 L CB 0.825 42.760 42.059 -0.207 0.000 1.197 24 L HN 0.351 nan 8.230 nan 0.000 0.431 25 R N 1.983 122.106 120.500 -0.627 0.000 2.599 25 R HA 0.480 4.756 4.340 -0.107 0.000 0.295 25 R C -1.307 174.519 176.300 -0.791 0.000 0.963 25 R CA -0.469 55.067 56.100 -0.940 0.000 0.883 25 R CB 2.041 31.141 30.300 -2.000 0.000 1.171 25 R HN 0.595 nan 8.270 nan 0.000 0.450 26 c N 2.303 120.626 118.600 -0.463 0.000 2.498 26 c HA 0.582 5.088 4.570 -0.107 0.000 0.316 26 c C -0.960 173.019 174.090 -0.185 0.000 1.209 26 c CA -0.297 55.923 56.329 -0.181 0.000 1.518 26 c CB 1.563 44.045 42.510 -0.047 0.000 2.147 26 c HN 0.840 nan 8.230 nan 0.000 0.483 27 Q N 2.473 122.414 119.800 0.235 0.000 2.271 27 Q HA 0.659 4.935 4.340 -0.107 0.000 0.268 27 Q C -0.646 175.555 176.000 0.335 0.000 1.021 27 Q CA -0.010 55.974 55.803 0.303 0.000 0.802 27 Q CB 1.831 30.782 28.738 0.354 0.000 1.282 27 Q HN 1.098 nan 8.270 nan 0.000 0.431 28 G N 1.896 110.850 108.800 0.257 0.000 2.919 28 G HA2 0.578 4.473 3.960 -0.107 0.000 0.303 28 G HA3 0.578 4.473 3.960 -0.107 0.000 0.303 28 G C -0.433 174.276 174.900 -0.318 0.000 1.611 28 G CA 0.067 45.161 45.100 -0.010 0.000 0.876 28 G HN 1.171 nan 8.290 nan 0.000 0.481 29 G N 1.265 109.999 108.800 -0.110 0.000 3.190 29 G HA2 -0.112 3.783 3.960 -0.107 0.000 0.686 29 G HA3 -0.112 3.783 3.960 -0.107 0.000 0.686 29 G C 0.463 175.317 174.900 -0.076 0.000 1.033 29 G CA -0.455 44.573 45.100 -0.120 0.000 0.797 29 G HN 0.516 nan 8.290 nan 0.000 0.567 30 Q N 0.659 120.442 119.800 -0.029 0.000 2.508 30 Q HA 0.003 4.279 4.340 -0.107 0.000 0.214 30 Q C 2.494 178.485 176.000 -0.014 0.000 0.979 30 Q CA 2.199 57.999 55.803 -0.005 0.000 0.911 30 Q CB 0.001 28.740 28.738 0.001 0.000 0.969 30 Q HN 1.201 nan 8.270 nan 0.000 0.504 31 E N 0.546 120.717 120.200 -0.048 0.000 2.389 31 E HA -0.014 4.272 4.350 -0.107 0.000 0.199 31 E C 1.013 177.566 176.600 -0.078 0.000 0.978 31 E CA 0.705 57.077 56.400 -0.047 0.000 0.912 31 E CB -0.196 29.479 29.700 -0.041 0.000 0.907 31 E HN 0.368 nan 8.360 nan 0.000 0.494 32 T N -0.987 113.466 114.554 -0.169 0.000 2.940 32 T HA 0.188 4.473 4.350 -0.107 0.000 0.309 32 T C 0.643 175.208 174.700 -0.225 0.000 1.056 32 T CA 0.552 62.484 62.100 -0.280 0.000 1.137 32 T CB 1.143 69.636 68.868 -0.626 0.000 0.976 32 T HN 0.279 nan 8.240 nan 0.000 0.547 33 Q N 0.919 120.591 119.800 -0.213 0.000 2.113 33 Q HA 0.076 4.352 4.340 -0.107 0.000 0.225 33 Q C 0.445 176.388 176.000 -0.095 0.000 0.786 33 Q CA -0.084 55.684 55.803 -0.060 0.000 0.989 33 Q CB 0.748 29.485 28.738 -0.003 0.000 1.174 33 Q HN 0.928 nan 8.270 nan 0.000 0.470 34 E N 0.539 120.603 120.200 -0.228 0.000 2.424 34 E HA 0.060 4.346 4.350 -0.107 0.000 0.237 34 E C -0.848 175.668 176.600 -0.139 0.000 1.381 34 E CA -0.126 56.204 56.400 -0.116 0.000 1.587 34 E CB -0.430 29.247 29.700 -0.039 0.000 1.398 34 E HN 0.209 nan 8.360 nan 0.000 0.439 35 Y N 1.583 121.931 120.300 0.079 0.000 2.411 35 Y HA 0.174 4.662 4.550 -0.103 0.000 0.333 35 Y C 0.857 176.771 175.900 0.024 0.000 1.186 35 Y CA -0.435 57.728 58.100 0.106 0.000 1.381 35 Y CB 0.657 39.239 38.460 0.203 0.000 1.273 35 Y HN 0.039 nan 8.280 nan 0.000 0.546 36 R N 3.073 123.556 120.500 -0.028 0.000 2.628 36 R HA 0.548 4.824 4.340 -0.107 0.000 0.288 36 R C -1.856 174.241 176.300 -0.338 0.000 0.980 36 R CA -1.152 54.754 56.100 -0.323 0.000 0.891 36 R CB 2.132 31.818 30.300 -1.023 0.000 1.188 36 R HN 0.603 nan 8.270 nan 0.000 0.450 37 L N 3.280 124.298 121.223 -0.340 0.000 2.370 37 L HA 0.672 4.947 4.340 -0.107 0.000 0.266 37 L C -1.540 175.238 176.870 -0.155 0.000 1.002 37 L CA -0.769 53.797 54.840 -0.458 0.000 0.818 37 L CB 1.698 43.095 42.059 -1.103 0.000 1.325 37 L HN 0.629 nan 8.230 nan 0.000 0.418 38 Y N 1.519 121.741 120.300 -0.129 0.000 2.558 38 Y HA 0.630 5.116 4.550 -0.107 0.000 0.333 38 Y C -1.164 174.659 175.900 -0.129 0.000 1.125 38 Y CA -1.320 56.718 58.100 -0.103 0.000 1.039 38 Y CB 1.007 39.444 38.460 -0.037 0.000 1.331 38 Y HN 0.740 nan 8.280 nan 0.000 0.456 39 R N 2.462 122.885 120.500 -0.128 0.000 2.312 39 R HA 0.340 4.616 4.340 -0.107 0.000 0.311 39 R C -0.733 175.506 176.300 -0.102 0.000 1.004 39 R CA -0.404 55.385 56.100 -0.518 0.000 0.902 39 R CB 0.963 30.833 30.300 -0.716 0.000 1.073 39 R HN 0.941 nan 8.270 nan 0.000 0.457 40 E N 3.038 123.171 120.200 -0.111 0.000 2.415 40 E HA -0.117 4.169 4.350 -0.107 0.000 0.262 40 E C 0.349 176.951 176.600 0.004 0.000 1.038 40 E CA 0.538 56.967 56.400 0.049 0.000 0.921 40 E CB 0.880 30.594 29.700 0.023 0.000 0.950 40 E HN 0.714 nan 8.360 nan 0.000 0.438 41 K N 1.337 121.754 120.400 0.029 0.000 9.127 41 K HA -0.336 3.920 4.320 -0.107 0.000 0.501 41 K C -0.044 176.557 176.600 0.001 0.000 0.371 41 K CA 2.338 58.634 56.287 0.014 0.000 1.951 41 K CB -0.544 31.973 32.500 0.028 0.000 0.721 41 K HN 0.416 nan 8.250 nan 0.000 1.023 42 K N 1.865 122.260 120.400 -0.008 0.000 2.274 42 K HA 0.211 4.466 4.320 -0.107 0.000 0.262 42 K C -0.705 175.878 176.600 -0.028 0.000 0.961 42 K CA 0.016 56.298 56.287 -0.008 0.000 0.833 42 K CB 1.502 34.008 32.500 0.010 0.000 1.102 42 K HN 0.326 nan 8.250 nan 0.000 0.436 43 T N 0.581 115.123 114.554 -0.021 0.000 2.918 43 T HA 0.367 4.652 4.350 -0.107 0.000 0.302 43 T C 0.047 174.731 174.700 -0.026 0.000 1.045 43 T CA -0.781 61.300 62.100 -0.031 0.000 1.114 43 T CB 1.215 70.066 68.868 -0.028 0.000 0.965 43 T HN 0.526 nan 8.240 nan 0.000 0.540 44 A N 4.404 127.193 122.820 -0.053 0.000 2.277 44 A HA 0.624 4.880 4.320 -0.107 0.000 0.318 44 A C -1.598 175.922 177.584 -0.106 0.000 1.339 44 A CA -1.856 50.175 52.037 -0.010 0.000 0.875 44 A CB 0.782 19.819 19.000 0.061 0.000 1.158 44 A HN 0.681 nan 8.150 nan 0.000 0.514 45 P HA -0.178 nan 4.420 nan 0.000 0.218 45 P C 1.662 178.975 177.300 0.023 0.000 1.148 45 P CA 1.352 64.454 63.100 0.002 0.000 0.822 45 P CB -0.091 31.637 31.700 0.048 0.000 0.784 46 W N 0.457 121.785 121.300 0.046 0.000 2.325 46 W HA -0.173 4.447 4.660 -0.067 0.000 0.299 46 W C 1.513 178.091 176.519 0.098 0.000 1.215 46 W CA 0.740 58.132 57.345 0.079 0.000 1.244 46 W CB -1.768 27.776 29.460 0.140 0.000 1.140 46 W HN -0.054 nan 8.180 nan 0.000 0.523 47 I N 2.420 122.475 120.570 -0.857 0.000 2.118 47 I HA -0.342 3.764 4.170 -0.107 0.000 0.241 47 I C 2.750 178.733 176.117 -0.223 0.000 1.070 47 I CA 3.092 63.895 61.300 -0.829 0.000 1.327 47 I CB -1.234 36.260 38.000 -0.844 0.000 1.034 47 I HN 0.025 nan 8.210 nan 0.000 0.405 48 T N -1.482 112.985 114.554 -0.145 0.000 3.155 48 T HA -0.044 4.241 4.350 -0.107 0.000 0.264 48 T C 1.681 176.386 174.700 0.010 0.000 1.160 48 T CA 0.577 62.652 62.100 -0.042 0.000 1.075 48 T CB -0.329 68.518 68.868 -0.035 0.000 0.921 48 T HN 0.347 nan 8.240 nan 0.000 0.533 49 R N -0.026 120.499 120.500 0.043 0.000 2.280 49 R HA 0.353 4.629 4.340 -0.107 0.000 0.195 49 R C 0.176 176.532 176.300 0.092 0.000 0.935 49 R CA -0.126 56.021 56.100 0.078 0.000 1.033 49 R CB -0.034 30.338 30.300 0.120 0.000 0.964 49 R HN 0.442 nan 8.270 nan 0.000 0.489 50 I N 3.138 123.773 120.570 0.109 0.000 2.598 50 I HA 0.028 4.134 4.170 -0.107 0.000 0.284 50 I C -1.997 174.136 176.117 0.027 0.000 1.140 50 I CA -1.698 59.662 61.300 0.099 0.000 1.420 50 I CB 0.344 38.425 38.000 0.136 0.000 1.387 50 I HN -0.265 nan 8.210 nan 0.000 0.553 51 P HA -0.085 nan 4.420 nan 0.000 0.264 51 P C 0.265 177.538 177.300 -0.044 0.000 1.183 51 P CA 0.013 63.103 63.100 -0.018 0.000 0.763 51 P CB 0.540 32.225 31.700 -0.024 0.000 0.807 52 Q N 3.073 122.855 119.800 -0.030 0.000 2.181 52 Q HA -0.241 4.035 4.340 -0.107 0.000 0.205 52 Q C 1.410 177.378 176.000 -0.053 0.000 0.980 52 Q CA 1.991 57.774 55.803 -0.033 0.000 0.862 52 Q CB -0.409 28.320 28.738 -0.014 0.000 0.905 52 Q HN 0.562 nan 8.270 nan 0.000 0.429 53 E N -0.469 119.699 120.200 -0.053 0.000 2.085 53 E HA -0.193 4.093 4.350 -0.107 0.000 0.194 53 E C 1.963 178.505 176.600 -0.097 0.000 0.994 53 E CA 1.413 57.778 56.400 -0.059 0.000 0.801 53 E CB -0.397 29.274 29.700 -0.049 0.000 0.743 53 E HN 0.346 nan 8.360 nan 0.000 0.453 54 L N 0.875 122.016 121.223 -0.136 0.000 2.095 54 L HA -0.110 4.166 4.340 -0.107 0.000 0.204 54 L C 2.509 179.158 176.870 -0.368 0.000 1.080 54 L CA 0.455 55.161 54.840 -0.224 0.000 0.759 54 L CB -0.255 41.674 42.059 -0.217 0.000 0.914 54 L HN 0.047 nan 8.230 nan 0.000 0.439 55 V N 0.084 119.791 119.914 -0.345 0.000 2.332 55 V HA -0.324 3.732 4.120 -0.107 0.000 0.248 55 V C 2.469 178.469 176.094 -0.157 0.000 1.055 55 V CA 1.752 63.807 62.300 -0.409 0.000 1.038 55 V CB -0.583 31.166 31.823 -0.125 0.000 0.651 55 V HN 0.414 nan 8.190 nan 0.000 0.450 56 K N 0.044 120.409 120.400 -0.057 0.000 2.160 56 K HA -0.204 4.051 4.320 -0.107 0.000 0.206 56 K C 1.866 178.517 176.600 0.085 0.000 1.047 56 K CA 1.455 57.773 56.287 0.052 0.000 0.930 56 K CB -0.170 32.334 32.500 0.007 0.000 0.720 56 K HN 0.462 nan 8.250 nan 0.000 0.450 57 K N -0.616 119.734 120.400 -0.083 0.000 2.404 57 K HA 0.067 4.323 4.320 -0.107 0.000 0.194 57 K C 0.672 177.063 176.600 -0.349 0.000 1.023 57 K CA 0.420 56.627 56.287 -0.134 0.000 1.094 57 K CB 0.727 33.138 32.500 -0.149 0.000 0.841 57 K HN 0.276 nan 8.250 nan 0.000 0.523 58 G N 2.044 110.520 108.800 -0.541 0.000 2.198 58 G HA2 -0.314 3.581 3.960 -0.107 0.000 0.260 58 G HA3 -0.314 3.581 3.960 -0.107 0.000 0.260 58 G C -0.433 174.057 174.900 -0.684 0.000 1.025 58 G CA 0.105 44.673 45.100 -0.887 0.000 0.769 58 G HN 0.385 nan 8.290 nan 0.000 0.507 59 Q N -0.903 118.412 119.800 -0.808 0.000 2.325 59 Q HA 0.635 4.911 4.340 -0.107 0.000 0.262 59 Q C -0.807 174.733 176.000 -0.766 0.000 0.968 59 Q CA -0.563 54.888 55.803 -0.587 0.000 0.877 59 Q CB 0.879 29.403 28.738 -0.357 0.000 1.253 59 Q HN 0.290 nan 8.270 nan 0.000 0.448 60 F N 3.709 123.587 119.950 -0.121 0.000 2.564 60 F HA 0.322 4.778 4.527 -0.119 0.000 0.361 60 F C -2.170 173.667 175.800 0.062 0.000 1.161 60 F CA -2.496 55.533 58.000 0.048 0.000 1.198 60 F CB 0.916 39.969 39.000 0.089 0.000 1.424 60 F HN 0.292 nan 8.300 nan 0.000 0.517 61 P HA 0.297 nan 4.420 nan 0.000 0.275 61 P C -0.353 176.848 177.300 -0.165 0.000 1.227 61 P CA -0.024 63.037 63.100 -0.066 0.000 0.781 61 P CB 2.017 33.667 31.700 -0.082 0.000 0.906 62 I N 5.140 125.486 120.570 -0.373 0.000 2.437 62 I HA 0.206 4.312 4.170 -0.107 0.000 0.279 62 I C -1.661 174.212 176.117 -0.407 0.000 1.028 62 I CA -2.439 58.507 61.300 -0.589 0.000 1.142 62 I CB 2.169 39.547 38.000 -1.036 0.000 1.266 62 I HN 0.126 nan 8.210 nan 0.000 0.461 63 P HA -0.092 nan 4.420 nan 0.000 0.218 63 P C 0.333 177.499 177.300 -0.223 0.000 1.149 63 P CA 0.955 63.932 63.100 -0.204 0.000 0.817 63 P CB 0.341 31.960 31.700 -0.134 0.000 0.785 64 S N -0.919 114.615 115.700 -0.276 0.000 2.680 64 S HA 0.379 4.785 4.470 -0.107 0.000 0.262 64 S C -0.768 173.616 174.600 -0.361 0.000 1.138 64 S CA -0.786 57.258 58.200 -0.261 0.000 1.072 64 S CB -0.191 62.906 63.200 -0.172 0.000 1.097 64 S HN -0.102 nan 8.310 nan 0.000 0.468 65 I N 5.245 125.554 120.570 -0.435 0.000 2.575 65 I HA 0.475 4.580 4.170 -0.107 0.000 0.285 65 I C 0.611 176.517 176.117 -0.351 0.000 1.085 65 I CA 0.457 61.442 61.300 -0.525 0.000 1.403 65 I CB 1.129 38.827 38.000 -0.502 0.000 1.409 65 I HN 0.782 nan 8.210 nan 0.000 0.557 66 T N 1.381 115.870 114.554 -0.107 0.000 2.831 66 T HA 0.325 4.610 4.350 -0.107 0.000 0.287 66 T C 0.506 175.016 174.700 -0.316 0.000 1.070 66 T CA -0.664 61.195 62.100 -0.402 0.000 1.010 66 T CB 0.691 69.418 68.868 -0.234 0.000 1.264 66 T HN 0.689 nan 8.240 nan 0.000 0.532 67 W N 0.303 121.613 121.300 0.017 0.000 2.363 67 W HA 0.065 4.678 4.660 -0.079 0.000 0.296 67 W C 2.107 178.639 176.519 0.022 0.000 1.212 67 W CA 0.672 58.022 57.345 0.008 0.000 1.260 67 W CB -0.463 28.996 29.460 -0.000 0.000 1.131 67 W HN 0.686 nan 8.180 nan 0.000 0.530 68 E N -0.564 119.716 120.200 0.133 0.000 2.265 68 E HA -0.175 4.111 4.350 -0.107 0.000 0.196 68 E C 1.763 178.360 176.600 -0.005 0.000 0.996 68 E CA 1.132 57.552 56.400 0.034 0.000 0.832 68 E CB -0.500 29.158 29.700 -0.071 0.000 0.756 68 E HN 0.423 nan 8.360 nan 0.000 0.491 69 H N -0.137 118.962 119.070 0.048 0.000 2.436 69 H HA 0.226 4.723 4.556 -0.099 0.000 0.294 69 H C 0.691 176.129 175.328 0.182 0.000 1.048 69 H CA 0.721 56.801 56.048 0.054 0.000 1.353 69 H CB -0.249 29.360 29.762 -0.256 0.000 1.414 69 H HN 0.096 nan 8.280 nan 0.000 0.536 70 A N 1.222 124.178 122.820 0.225 0.000 2.587 70 A HA 0.391 4.647 4.320 -0.107 0.000 0.235 70 A C 1.030 178.701 177.584 0.145 0.000 1.044 70 A CA 1.087 53.230 52.037 0.178 0.000 0.754 70 A CB -0.180 18.941 19.000 0.202 0.000 0.968 70 A HN 0.576 nan 8.150 nan 0.000 0.509 71 G N 0.909 109.664 108.800 -0.074 0.000 2.320 71 G HA2 0.402 4.297 3.960 -0.107 0.000 0.297 71 G HA3 0.402 4.297 3.960 -0.107 0.000 0.297 71 G C -1.001 173.515 174.900 -0.639 0.000 1.344 71 G CA -0.958 43.893 45.100 -0.416 0.000 0.851 71 G HN 0.807 nan 8.290 nan 0.000 0.567 72 R N 0.289 120.429 120.500 -0.600 0.000 2.198 72 R HA 0.569 4.845 4.340 -0.107 0.000 0.339 72 R C -1.046 175.065 176.300 -0.315 0.000 1.020 72 R CA -0.365 55.518 56.100 -0.363 0.000 0.864 72 R CB 0.385 30.567 30.300 -0.196 0.000 1.105 72 R HN 0.472 nan 8.270 nan 0.000 0.463 73 Y N 2.012 122.181 120.300 -0.218 0.000 2.496 73 Y HA 0.538 5.027 4.550 -0.101 0.000 0.331 73 Y C 0.400 176.103 175.900 -0.328 0.000 1.140 73 Y CA -0.709 57.232 58.100 -0.265 0.000 1.166 73 Y CB 1.714 40.039 38.460 -0.225 0.000 1.249 73 Y HN 0.326 nan 8.280 nan 0.000 0.479 74 R N 0.588 120.848 120.500 -0.401 0.000 2.707 74 R HA 0.746 5.022 4.340 -0.107 0.000 0.272 74 R C -1.606 174.413 176.300 -0.469 0.000 1.011 74 R CA -0.748 55.090 56.100 -0.437 0.000 0.893 74 R CB 1.937 31.918 30.300 -0.533 0.000 1.233 74 R HN 0.914 nan 8.270 nan 0.000 0.464 75 c N 0.025 118.537 118.600 -0.147 0.000 2.971 75 c HA 0.948 5.453 4.570 -0.107 0.000 0.310 75 c C -1.152 173.084 174.090 0.244 0.000 1.285 75 c CA -0.963 55.349 56.329 -0.029 0.000 1.593 75 c CB 1.127 43.598 42.510 -0.065 0.000 2.076 75 c HN 0.959 nan 8.230 nan 0.000 0.472 76 Y N -1.538 118.863 120.300 0.169 0.000 2.750 76 Y HA 0.771 5.259 4.550 -0.104 0.000 0.335 76 Y C -1.386 174.636 175.900 0.204 0.000 1.252 76 Y CA -1.521 56.662 58.100 0.138 0.000 1.064 76 Y CB 0.602 39.087 38.460 0.042 0.000 1.321 76 Y HN 0.998 nan 8.280 nan 0.000 0.451 77 Y N -0.156 120.259 120.300 0.192 0.000 2.477 77 Y HA 1.019 5.504 4.550 -0.109 0.000 0.347 77 Y C -0.058 175.894 175.900 0.088 0.000 0.981 77 Y CA -1.021 57.049 58.100 -0.050 0.000 1.033 77 Y CB 1.912 40.203 38.460 -0.280 0.000 1.245 77 Y HN 1.375 nan 8.280 nan 0.000 0.455 78 G N 0.767 109.651 108.800 0.139 0.000 2.362 78 G HA2 0.501 4.397 3.960 -0.107 0.000 0.288 78 G HA3 0.501 4.397 3.960 -0.107 0.000 0.288 78 G C -1.231 173.731 174.900 0.104 0.000 1.305 78 G CA -0.399 44.775 45.100 0.122 0.000 0.910 78 G HN 1.636 nan 8.290 nan 0.000 0.518 79 S N -1.929 113.820 115.700 0.081 0.000 2.724 79 S HA 0.648 5.054 4.470 -0.107 0.000 0.278 79 S C -0.105 174.519 174.600 0.039 0.000 1.190 79 S CA 0.424 58.661 58.200 0.061 0.000 0.860 79 S CB 1.394 64.618 63.200 0.041 0.000 1.206 79 S HN 0.452 nan 8.310 nan 0.000 0.507 80 D N 1.599 122.015 120.400 0.028 0.000 2.085 80 D HA 0.052 4.628 4.640 -0.107 0.000 0.199 80 D C 1.805 178.113 176.300 0.012 0.000 0.981 80 D CA 2.059 56.067 54.000 0.014 0.000 0.834 80 D CB -1.070 39.736 40.800 0.010 0.000 0.992 80 D HN 0.670 nan 8.370 nan 0.000 0.457 81 T N 0.384 114.946 114.554 0.014 0.000 2.883 81 T HA 0.016 4.302 4.350 -0.107 0.000 0.266 81 T C 0.643 175.351 174.700 0.014 0.000 1.103 81 T CA 1.317 63.425 62.100 0.013 0.000 1.125 81 T CB -0.155 68.721 68.868 0.013 0.000 0.819 81 T HN 0.394 nan 8.240 nan 0.000 0.536 82 A N -0.771 122.060 122.820 0.018 0.000 1.164 82 A HA 0.521 4.777 4.320 -0.107 0.000 0.207 82 A C 0.116 177.718 177.584 0.029 0.000 0.935 82 A CA -0.249 51.799 52.037 0.020 0.000 0.636 82 A CB -0.369 18.644 19.000 0.021 0.000 0.522 82 A HN 1.329 nan 8.150 nan 0.000 0.322 83 G N 1.532 110.342 108.800 0.018 0.000 3.338 83 G HA2 0.327 4.223 3.960 -0.107 0.000 0.686 83 G HA3 0.327 4.223 3.960 -0.107 0.000 0.686 83 G C -0.837 174.069 174.900 0.010 0.000 1.053 83 G CA -0.296 44.815 45.100 0.018 0.000 0.852 83 G HN 1.266 nan 8.290 nan 0.000 0.545 84 R N 1.644 122.114 120.500 -0.050 0.000 2.549 84 R HA 0.515 4.790 4.340 -0.107 0.000 0.291 84 R C 0.498 176.677 176.300 -0.202 0.000 1.164 84 R CA -0.107 55.948 56.100 -0.075 0.000 0.973 84 R CB 1.686 31.939 30.300 -0.078 0.000 1.210 84 R HN 1.080 nan 8.270 nan 0.000 0.422 85 S N 1.211 116.692 115.700 -0.366 0.000 2.671 85 S HA 0.291 4.697 4.470 -0.107 0.000 0.272 85 S C 0.343 174.809 174.600 -0.223 0.000 1.174 85 S CA -0.746 57.200 58.200 -0.423 0.000 1.004 85 S CB 1.379 63.991 63.200 -0.980 0.000 1.077 85 S HN 0.586 nan 8.310 nan 0.000 0.553 86 E N 0.012 120.134 120.200 -0.130 0.000 2.392 86 E HA 0.320 4.606 4.350 -0.107 0.000 0.256 86 E C -0.585 176.019 176.600 0.007 0.000 1.145 86 E CA -0.298 56.069 56.400 -0.056 0.000 0.929 86 E CB 0.674 30.369 29.700 -0.008 0.000 0.998 86 E HN 0.578 nan 8.360 nan 0.000 0.442 87 S N 1.192 116.914 115.700 0.037 0.000 2.584 87 S HA 0.137 4.542 4.470 -0.107 0.000 0.273 87 S C -0.313 174.352 174.600 0.108 0.000 1.311 87 S CA -0.533 57.741 58.200 0.124 0.000 1.034 87 S CB 1.035 64.323 63.200 0.148 0.000 0.939 87 S HN 0.598 nan 8.310 nan 0.000 0.513 88 S N 2.499 118.273 115.700 0.124 0.000 2.606 88 S HA 0.189 4.595 4.470 -0.107 0.000 0.257 88 S C -0.359 174.283 174.600 0.071 0.000 1.327 88 S CA -0.741 57.525 58.200 0.110 0.000 0.984 88 S CB 0.083 63.356 63.200 0.123 0.000 0.941 88 S HN 0.590 nan 8.310 nan 0.000 0.576 89 D N 2.749 123.193 120.400 0.073 0.000 2.423 89 D HA 0.282 4.858 4.640 -0.107 0.000 0.238 89 D C -1.943 174.382 176.300 0.041 0.000 1.142 89 D CA -0.923 53.111 54.000 0.058 0.000 0.884 89 D CB 0.166 41.004 40.800 0.064 0.000 1.199 89 D HN 0.431 nan 8.370 nan 0.000 0.438 90 P HA 0.136 nan 4.420 nan 0.000 0.271 90 P C -0.712 176.600 177.300 0.019 0.000 1.218 90 P CA -0.435 62.670 63.100 0.008 0.000 0.780 90 P CB 0.830 32.538 31.700 0.014 0.000 0.901 91 L N 2.270 123.496 121.223 0.006 0.000 2.325 91 L HA 0.363 4.639 4.340 -0.107 0.000 0.281 91 L C 0.014 176.872 176.870 -0.019 0.000 1.004 91 L CA -0.503 54.341 54.840 0.008 0.000 0.823 91 L CB 1.363 43.419 42.059 -0.005 0.000 1.236 91 L HN 0.275 nan 8.230 nan 0.000 0.415 92 E N 4.950 125.125 120.200 -0.041 0.000 2.044 92 E HA 0.191 4.476 4.350 -0.107 0.000 0.282 92 E C -1.037 175.469 176.600 -0.156 0.000 1.031 92 E CA -0.580 55.732 56.400 -0.146 0.000 0.824 92 E CB 1.304 31.015 29.700 0.018 0.000 1.076 92 E HN 0.347 nan 8.360 nan 0.000 0.395 93 L N 5.434 126.546 121.223 -0.185 0.000 2.295 93 L HA 0.193 4.469 4.340 -0.107 0.000 0.288 93 L C -0.968 175.788 176.870 -0.190 0.000 1.079 93 L CA -0.294 54.453 54.840 -0.155 0.000 0.830 93 L CB 0.835 42.846 42.059 -0.080 0.000 1.200 93 L HN 0.197 nan 8.230 nan 0.000 0.438 94 V N 5.883 125.627 119.914 -0.284 0.000 2.483 94 V HA 0.526 4.582 4.120 -0.107 0.000 0.295 94 V C -0.207 175.651 176.094 -0.393 0.000 1.035 94 V CA -0.692 61.334 62.300 -0.457 0.000 0.896 94 V CB 1.925 33.128 31.823 -1.033 0.000 0.986 94 V HN 0.460 nan 8.190 nan 0.000 0.447 95 V N 3.819 123.567 119.914 -0.277 0.000 2.513 95 V HA 0.695 4.751 4.120 -0.107 0.000 0.299 95 V C 0.249 176.330 176.094 -0.022 0.000 1.035 95 V CA -0.378 61.843 62.300 -0.131 0.000 0.889 95 V CB 1.991 33.802 31.823 -0.020 0.000 0.988 95 V HN 1.045 nan 8.190 nan 0.000 0.440 96 T N 0.032 114.606 114.554 0.033 0.000 2.930 96 T HA 0.776 5.062 4.350 -0.107 0.000 0.290 96 T C 0.664 175.548 174.700 0.306 0.000 1.052 96 T CA 0.094 62.309 62.100 0.192 0.000 1.017 96 T CB 1.892 70.871 68.868 0.187 0.000 1.137 96 T HN 1.765 nan 8.240 nan 0.000 0.511 97 G N -0.190 108.808 108.800 0.330 0.000 2.211 97 G HA2 -0.076 3.820 3.960 -0.107 0.000 0.201 97 G HA3 -0.076 3.820 3.960 -0.107 0.000 0.201 97 G C 1.121 176.170 174.900 0.249 0.000 0.997 97 G CA 0.416 45.692 45.100 0.293 0.000 0.652 97 G HN 1.372 nan 8.290 nan 0.000 0.500 98 A N -0.541 122.286 122.820 0.011 0.000 1.898 98 A HA 0.443 4.699 4.320 -0.107 0.000 0.216 98 A C 0.967 178.234 177.584 -0.528 0.000 1.181 98 A CA 1.577 53.214 52.037 -0.666 0.000 0.620 98 A CB -0.272 17.588 19.000 -1.900 0.000 0.819 98 A HN 0.905 nan 8.150 nan 0.000 0.442 99 Y N -0.264 120.063 120.300 0.045 0.000 2.509 99 Y HA 0.506 4.995 4.550 -0.102 0.000 0.341 99 Y C 0.597 176.574 175.900 0.128 0.000 1.038 99 Y CA -1.917 56.245 58.100 0.103 0.000 1.089 99 Y CB 0.788 39.345 38.460 0.162 0.000 1.241 99 Y HN 0.243 nan 8.280 nan 0.000 0.468 100 I N 0.469 121.218 120.570 0.297 0.000 2.880 100 I HA 0.028 4.133 4.170 -0.107 0.000 0.296 100 I C -0.045 176.197 176.117 0.208 0.000 1.220 100 I CA -0.916 60.507 61.300 0.204 0.000 1.435 100 I CB 0.160 38.257 38.000 0.161 0.000 1.339 100 I HN 0.758 nan 8.210 nan 0.000 0.583 101 K N 6.930 127.421 120.400 0.152 0.000 2.436 101 K HA 0.379 4.635 4.320 -0.107 0.000 0.275 101 K C -2.454 174.221 176.600 0.124 0.000 0.999 101 K CA -1.006 55.355 56.287 0.124 0.000 0.980 101 K CB -0.186 32.358 32.500 0.074 0.000 0.919 101 K HN 0.555 nan 8.250 nan 0.000 0.484 102 P HA 0.085 nan 4.420 nan 0.000 0.282 102 P C -0.858 176.500 177.300 0.097 0.000 1.287 102 P CA -0.559 62.635 63.100 0.156 0.000 0.792 102 P CB 0.919 32.757 31.700 0.231 0.000 1.163 103 T N -1.980 112.628 114.554 0.090 0.000 2.841 103 T HA 0.564 4.850 4.350 -0.107 0.000 0.283 103 T C -0.620 174.104 174.700 0.041 0.000 1.000 103 T CA -0.776 61.353 62.100 0.050 0.000 0.977 103 T CB 0.937 69.827 68.868 0.036 0.000 0.979 103 T HN 0.247 nan 8.240 nan 0.000 0.446 104 L N 3.236 124.476 121.223 0.028 0.000 2.307 104 L HA 0.797 5.073 4.340 -0.107 0.000 0.284 104 L C -0.179 176.699 176.870 0.015 0.000 1.023 104 L CA 0.081 54.937 54.840 0.026 0.000 0.810 104 L CB 1.753 43.830 42.059 0.031 0.000 1.231 104 L HN 1.083 nan 8.230 nan 0.000 0.423 105 S N 3.349 119.053 115.700 0.006 0.000 2.595 105 S HA 0.923 5.329 4.470 -0.107 0.000 0.281 105 S C -0.694 173.902 174.600 -0.007 0.000 1.117 105 S CA -0.512 57.687 58.200 -0.001 0.000 0.873 105 S CB 1.583 64.778 63.200 -0.009 0.000 1.108 105 S HN 0.988 nan 8.310 nan 0.000 0.477 106 A N 1.749 124.565 122.820 -0.007 0.000 2.269 106 A HA 0.517 4.773 4.320 -0.107 0.000 0.302 106 A C 1.040 178.611 177.584 -0.022 0.000 1.266 106 A CA -0.506 51.521 52.037 -0.016 0.000 0.894 106 A CB 0.588 19.585 19.000 -0.006 0.000 1.147 106 A HN 0.833 nan 8.150 nan 0.000 0.537 107 Q N 2.922 122.704 119.800 -0.030 0.000 1.900 107 Q HA -0.160 4.116 4.340 -0.107 0.000 0.219 107 Q C -0.519 175.464 176.000 -0.029 0.000 1.012 107 Q CA 3.135 58.918 55.803 -0.032 0.000 0.876 107 Q CB -1.021 27.694 28.738 -0.039 0.000 0.952 107 Q HN 0.669 nan 8.270 nan 0.000 0.419 108 P HA 0.018 nan 4.420 nan 0.000 0.215 108 P C -0.043 177.244 177.300 -0.021 0.000 1.157 108 P CA 1.185 64.269 63.100 -0.026 0.000 0.859 108 P CB 0.163 31.847 31.700 -0.027 0.000 0.786 109 S N -2.059 113.629 115.700 -0.021 0.000 2.567 109 S HA 0.370 4.776 4.470 -0.107 0.000 0.270 109 S C -2.571 172.024 174.600 -0.010 0.000 1.152 109 S CA -1.106 57.086 58.200 -0.013 0.000 0.835 109 S CB 1.343 64.536 63.200 -0.012 0.000 1.115 109 S HN -0.199 nan 8.310 nan 0.000 0.459 110 P HA 0.139 nan 4.420 nan 0.000 0.236 110 P C 0.001 177.313 177.300 0.020 0.000 1.177 110 P CA 0.374 63.483 63.100 0.016 0.000 0.773 110 P CB -0.007 31.706 31.700 0.021 0.000 0.878 111 V N 1.604 121.523 119.914 0.008 0.000 2.383 111 V HA 0.224 4.280 4.120 -0.107 0.000 0.275 111 V C 0.304 176.391 176.094 -0.012 0.000 1.036 111 V CA -0.483 61.821 62.300 0.007 0.000 0.889 111 V CB 1.831 33.659 31.823 0.009 0.000 0.985 111 V HN -0.203 nan 8.190 nan 0.000 0.459 112 V N 4.194 124.094 119.914 -0.024 0.000 2.823 112 V HA 0.545 4.601 4.120 -0.107 0.000 0.312 112 V C -0.129 175.934 176.094 -0.051 0.000 1.072 112 V CA -1.119 61.149 62.300 -0.053 0.000 0.937 112 V CB 2.245 34.007 31.823 -0.102 0.000 1.013 112 V HN 0.782 nan 8.190 nan 0.000 0.430 113 N N 0.655 119.324 118.700 -0.052 0.000 2.379 113 N HA 0.354 5.030 4.740 -0.107 0.000 0.260 113 N C 0.068 175.543 175.510 -0.059 0.000 1.254 113 N CA -0.260 52.766 53.050 -0.040 0.000 0.958 113 N CB 0.805 39.274 38.487 -0.031 0.000 1.208 113 N HN 0.708 nan 8.380 nan 0.000 0.532 114 S N -0.700 114.977 115.700 -0.038 0.000 2.592 114 S HA 0.406 4.812 4.470 -0.107 0.000 0.271 114 S C 1.325 175.897 174.600 -0.047 0.000 1.326 114 S CA 0.263 58.439 58.200 -0.040 0.000 1.024 114 S CB 0.743 63.940 63.200 -0.005 0.000 0.921 114 S HN 0.767 nan 8.310 nan 0.000 0.527 115 G N 1.604 110.370 108.800 -0.056 0.000 2.220 115 G HA2 -0.221 3.674 3.960 -0.107 0.000 0.269 115 G HA3 -0.221 3.674 3.960 -0.107 0.000 0.269 115 G C 0.440 175.299 174.900 -0.069 0.000 0.977 115 G CA 0.057 45.130 45.100 -0.046 0.000 0.634 115 G HN 1.113 nan 8.290 nan 0.000 0.539 116 G N -0.257 108.486 108.800 -0.095 0.000 2.467 116 G HA2 0.472 4.368 3.960 -0.107 0.000 0.257 116 G HA3 0.472 4.368 3.960 -0.107 0.000 0.257 116 G C -0.146 174.674 174.900 -0.133 0.000 1.227 116 G CA 0.287 45.329 45.100 -0.096 0.000 0.835 116 G HN 0.464 nan 8.290 nan 0.000 0.556 117 N N -1.258 117.383 118.700 -0.099 0.000 2.472 117 N HA 0.594 5.269 4.740 -0.107 0.000 0.289 117 N C -0.816 174.636 175.510 -0.098 0.000 1.156 117 N CA -0.371 52.619 53.050 -0.100 0.000 0.940 117 N CB 2.153 40.606 38.487 -0.057 0.000 1.200 117 N HN 0.407 nan 8.380 nan 0.000 0.511 118 V N 0.434 120.289 119.914 -0.099 0.000 2.888 118 V HA 0.536 4.592 4.120 -0.107 0.000 0.309 118 V C -1.079 174.975 176.094 -0.066 0.000 1.114 118 V CA -0.435 61.815 62.300 -0.085 0.000 0.940 118 V CB 2.046 33.808 31.823 -0.101 0.000 1.021 118 V HN 0.675 nan 8.190 nan 0.000 0.426 119 T N 7.730 122.253 114.554 -0.051 0.000 2.744 119 T HA 0.561 4.847 4.350 -0.107 0.000 0.291 119 T C -0.325 174.353 174.700 -0.035 0.000 0.957 119 T CA -0.051 62.026 62.100 -0.037 0.000 1.002 119 T CB 0.436 69.280 68.868 -0.040 0.000 0.919 119 T HN 0.549 nan 8.240 nan 0.000 0.468 120 L N 3.641 124.856 121.223 -0.012 0.000 2.307 120 L HA 0.519 4.795 4.340 -0.107 0.000 0.284 120 L C 0.163 177.072 176.870 0.065 0.000 1.023 120 L CA -0.702 54.137 54.840 -0.002 0.000 0.810 120 L CB 1.786 43.801 42.059 -0.075 0.000 1.231 120 L HN 0.518 nan 8.230 nan 0.000 0.423 121 Q N 2.372 122.184 119.800 0.019 0.000 2.333 121 Q HA 0.344 4.619 4.340 -0.107 0.000 0.267 121 Q C -1.491 174.501 176.000 -0.012 0.000 1.012 121 Q CA -0.527 55.264 55.803 -0.020 0.000 0.824 121 Q CB 2.397 31.095 28.738 -0.067 0.000 1.290 121 Q HN 0.706 nan 8.270 nan 0.000 0.449 122 c N 4.673 123.242 118.600 -0.053 0.000 2.264 122 c HA 0.520 5.026 4.570 -0.107 0.000 0.324 122 c C -0.972 172.974 174.090 -0.239 0.000 1.267 122 c CA -0.374 55.930 56.329 -0.043 0.000 1.618 122 c CB 0.005 42.599 42.510 0.139 0.000 2.278 122 c HN 0.792 nan 8.230 nan 0.000 0.499 123 D N 3.270 123.637 120.400 -0.056 0.000 2.256 123 D HA 0.371 4.947 4.640 -0.107 0.000 0.246 123 D C -0.872 175.520 176.300 0.153 0.000 1.042 123 D CA 0.223 54.209 54.000 -0.024 0.000 0.841 123 D CB 2.213 43.002 40.800 -0.019 0.000 1.223 123 D HN 0.563 nan 8.370 nan 0.000 0.470 124 S N 0.823 116.667 115.700 0.241 0.000 2.561 124 S HA 0.115 4.521 4.470 -0.107 0.000 0.303 124 S C 0.813 175.509 174.600 0.160 0.000 1.110 124 S CA -0.639 57.735 58.200 0.290 0.000 1.034 124 S CB 1.318 64.818 63.200 0.499 0.000 1.010 124 S HN 0.405 nan 8.310 nan 0.000 0.482 125 Q N 2.773 122.640 119.800 0.112 0.000 2.472 125 Q HA 0.148 4.424 4.340 -0.107 0.000 0.208 125 Q C -0.152 175.851 176.000 0.005 0.000 0.958 125 Q CA 0.501 56.334 55.803 0.050 0.000 0.932 125 Q CB -0.113 28.652 28.738 0.046 0.000 1.007 125 Q HN 0.402 nan 8.270 nan 0.000 0.508 126 V N 1.629 121.544 119.914 0.001 0.000 2.417 126 V HA 0.516 4.571 4.120 -0.107 0.000 0.291 126 V C 0.085 175.939 176.094 -0.399 0.000 1.024 126 V CA -0.935 61.247 62.300 -0.197 0.000 0.861 126 V CB 1.379 33.095 31.823 -0.179 0.000 0.985 126 V HN 0.311 nan 8.190 nan 0.000 0.436 127 A N 5.772 128.316 122.820 -0.460 0.000 2.513 127 A HA 0.485 4.741 4.320 -0.107 0.000 0.274 127 A C -0.608 176.531 177.584 -0.743 0.000 1.115 127 A CA 0.707 52.491 52.037 -0.422 0.000 0.792 127 A CB -0.748 18.076 19.000 -0.294 0.000 1.053 127 A HN 0.655 nan 8.150 nan 0.000 0.515 128 F N 1.083 120.944 119.950 -0.148 0.000 2.588 128 F HA 0.347 4.811 4.527 -0.106 0.000 0.310 128 F C 0.733 176.385 175.800 -0.247 0.000 1.082 128 F CA -0.791 57.019 58.000 -0.317 0.000 0.929 128 F CB 2.486 41.135 39.000 -0.584 0.000 1.254 128 F HN 0.663 nan 8.300 nan 0.000 0.455 129 D N 0.043 120.394 120.400 -0.082 0.000 2.398 129 D HA 0.193 4.769 4.640 -0.107 0.000 0.210 129 D C 0.449 176.610 176.300 -0.231 0.000 1.094 129 D CA 0.183 54.141 54.000 -0.071 0.000 0.839 129 D CB 0.542 41.312 40.800 -0.050 0.000 0.963 129 D HN 0.521 nan 8.370 nan 0.000 0.506 130 G N -0.320 108.046 108.800 -0.724 0.000 2.495 130 G HA2 0.552 4.447 3.960 -0.107 0.000 0.318 130 G HA3 0.552 4.447 3.960 -0.107 0.000 0.318 130 G C -1.560 172.531 174.900 -1.349 0.000 1.257 130 G CA -0.655 43.698 45.100 -1.246 0.000 0.962 130 G HN 0.005 nan 8.290 nan 0.000 0.483 131 F N 1.120 120.817 119.950 -0.422 0.000 2.578 131 F HA 0.550 5.013 4.527 -0.106 0.000 0.311 131 F C -0.342 175.564 175.800 0.176 0.000 1.094 131 F CA -1.003 56.951 58.000 -0.077 0.000 0.923 131 F CB 2.507 41.534 39.000 0.045 0.000 1.230 131 F HN 0.116 nan 8.300 nan 0.000 0.450 132 I N 3.968 124.678 120.570 0.234 0.000 2.465 132 I HA 0.367 4.473 4.170 -0.107 0.000 0.291 132 I C -1.082 175.023 176.117 -0.021 0.000 1.014 132 I CA -0.820 60.512 61.300 0.054 0.000 1.093 132 I CB 1.742 39.468 38.000 -0.456 0.000 1.267 132 I HN 0.382 nan 8.210 nan 0.000 0.431 133 L N 6.967 127.973 121.223 -0.361 0.000 2.280 133 L HA 0.528 4.804 4.340 -0.107 0.000 0.287 133 L C -0.735 176.072 176.870 -0.105 0.000 1.023 133 L CA 0.126 54.639 54.840 -0.544 0.000 0.819 133 L CB 0.965 42.139 42.059 -1.475 0.000 1.212 133 L HN 0.635 nan 8.230 nan 0.000 0.420 134 c N 4.455 123.112 118.600 0.095 0.000 2.351 134 c HA 0.493 4.998 4.570 -0.107 0.000 0.326 134 c C 0.060 174.271 174.090 0.201 0.000 1.272 134 c CA -0.995 55.450 56.329 0.195 0.000 1.650 134 c CB 1.186 43.884 42.510 0.313 0.000 2.257 134 c HN 0.804 nan 8.230 nan 0.000 0.505 135 K N 3.073 123.546 120.400 0.122 0.000 2.211 135 K HA 0.413 4.669 4.320 -0.107 0.000 0.275 135 K C 0.008 176.555 176.600 -0.087 0.000 1.024 135 K CA -0.005 56.220 56.287 -0.103 0.000 0.887 135 K CB 0.596 33.025 32.500 -0.118 0.000 1.084 135 K HN 0.732 nan 8.250 nan 0.000 0.463 144 c N 0.832 119.522 118.600 0.149 0.000 2.397 144 c HA 0.768 5.274 4.570 -0.107 0.000 0.343 144 c C 0.467 174.641 174.090 0.139 0.000 1.188 144 c CA -0.603 55.821 56.329 0.159 0.000 1.992 144 c CB 0.994 43.644 42.510 0.233 0.000 2.358 144 c HN 0.351 nan 8.230 nan 0.000 0.518 145 L N 2.168 123.447 121.223 0.094 0.000 2.346 145 L HA 0.471 4.746 4.340 -0.107 0.000 0.274 145 L C 0.064 177.066 176.870 0.219 0.000 1.007 145 L CA -0.189 54.738 54.840 0.146 0.000 0.818 145 L CB 1.215 43.364 42.059 0.150 0.000 1.284 145 L HN 0.737 nan 8.230 nan 0.000 0.424 146 N N 0.687 119.557 118.700 0.284 0.000 2.498 146 N HA 0.204 4.880 4.740 -0.107 0.000 0.287 146 N C 0.146 175.898 175.510 0.404 0.000 1.097 146 N CA -0.466 52.775 53.050 0.318 0.000 0.973 146 N CB 1.095 39.722 38.487 0.233 0.000 1.153 146 N HN 0.762 nan 8.380 nan 0.000 0.472 156 R N 0.513 120.824 120.500 -0.315 0.000 2.690 156 R HA 0.998 5.273 4.340 -0.107 0.000 0.269 156 R C -0.929 174.902 176.300 -0.782 0.000 1.037 156 R CA -0.521 55.152 56.100 -0.712 0.000 0.877 156 R CB 0.083 30.180 30.300 -0.339 0.000 1.255 156 R HN 2.278 nan 8.270 nan 0.000 0.467 157 A N 0.477 122.759 122.820 -0.896 0.000 2.515 157 A HA 0.901 5.157 4.320 -0.107 0.000 0.296 157 A C -1.410 175.868 177.584 -0.509 0.000 1.094 157 A CA -0.591 51.070 52.037 -0.627 0.000 0.718 157 A CB 1.588 20.218 19.000 -0.617 0.000 1.307 157 A HN 1.022 nan 8.150 nan 0.000 0.408 158 I N 0.212 120.469 120.570 -0.522 0.000 2.493 158 I HA 0.725 4.831 4.170 -0.107 0.000 0.298 158 I C -1.345 174.428 176.117 -0.574 0.000 0.998 158 I CA -0.480 60.589 61.300 -0.384 0.000 1.137 158 I CB 1.266 39.125 38.000 -0.235 0.000 1.310 158 I HN 0.496 nan 8.210 nan 0.000 0.445 159 F N 3.846 123.746 119.950 -0.085 0.000 2.578 159 F HA 0.523 4.986 4.527 -0.107 0.000 0.311 159 F C -0.272 175.480 175.800 -0.081 0.000 1.094 159 F CA -0.734 57.226 58.000 -0.067 0.000 0.923 159 F CB 2.205 41.160 39.000 -0.074 0.000 1.230 159 F HN 0.355 nan 8.300 nan 0.000 0.450 160 S N 1.469 117.248 115.700 0.132 0.000 2.454 160 S HA 0.848 5.254 4.470 -0.107 0.000 0.306 160 S C -1.105 173.520 174.600 0.041 0.000 1.100 160 S CA -0.728 57.499 58.200 0.045 0.000 1.087 160 S CB 1.595 64.808 63.200 0.021 0.000 1.019 160 S HN 0.384 nan 8.310 nan 0.000 0.480 161 V N 2.601 122.502 119.914 -0.021 0.000 2.555 161 V HA 0.951 5.007 4.120 -0.107 0.000 0.302 161 V C 0.650 176.702 176.094 -0.070 0.000 1.038 161 V CA 0.634 62.921 62.300 -0.021 0.000 0.887 161 V CB 1.122 32.871 31.823 -0.123 0.000 0.991 161 V HN 1.482 nan 8.190 nan 0.000 0.434 162 G N 5.417 114.193 108.800 -0.041 0.000 2.359 162 G HA2 0.233 4.128 3.960 -0.107 0.000 0.314 162 G HA3 0.233 4.128 3.960 -0.107 0.000 0.314 162 G C -3.308 171.590 174.900 -0.004 0.000 1.364 162 G CA -0.735 44.281 45.100 -0.139 0.000 0.978 162 G HN 0.632 nan 8.290 nan 0.000 0.615 163 P HA 0.545 nan 4.420 nan 0.000 0.275 163 P C -0.088 177.075 177.300 -0.228 0.000 1.227 163 P CA -0.247 62.794 63.100 -0.097 0.000 0.781 163 P CB 1.585 33.270 31.700 -0.025 0.000 0.906 164 V N 2.147 121.799 119.914 -0.437 0.000 2.863 164 V HA 0.558 4.614 4.120 -0.107 0.000 0.307 164 V C 0.547 176.507 176.094 -0.224 0.000 1.061 164 V CA 0.084 61.898 62.300 -0.809 0.000 1.024 164 V CB 1.467 32.706 31.823 -0.972 0.000 1.049 164 V HN 0.975 nan 8.190 nan 0.000 0.471 165 S N 2.410 118.143 115.700 0.055 0.000 2.552 165 S HA 0.621 5.027 4.470 -0.107 0.000 0.272 165 S C -3.306 171.493 174.600 0.333 0.000 1.150 165 S CA -1.345 56.977 58.200 0.203 0.000 0.849 165 S CB 1.880 65.214 63.200 0.223 0.000 1.113 165 S HN 0.444 nan 8.310 nan 0.000 0.458 166 P HA 0.473 nan 4.420 nan 0.000 0.274 166 P C 0.568 177.950 177.300 0.137 0.000 1.237 166 P CA 0.360 63.562 63.100 0.170 0.000 0.793 166 P CB 0.964 32.725 31.700 0.103 0.000 0.977 167 S N -1.545 114.214 115.700 0.097 0.000 2.691 167 S HA -0.219 4.187 4.470 -0.107 0.000 0.262 167 S C 0.607 175.181 174.600 -0.043 0.000 1.284 167 S CA 1.490 59.704 58.200 0.024 0.000 1.372 167 S CB -1.980 61.227 63.200 0.013 0.000 1.693 167 S HN 0.948 nan 8.310 nan 0.000 0.647 168 R N 1.215 121.709 120.500 -0.010 0.000 2.255 168 R HA 0.749 5.025 4.340 -0.107 0.000 0.326 168 R C -0.127 175.923 176.300 -0.418 0.000 0.986 168 R CA -0.206 55.733 56.100 -0.268 0.000 0.847 168 R CB 0.097 30.221 30.300 -0.293 0.000 1.111 168 R HN 0.571 nan 8.270 nan 0.000 0.452 169 R N 1.111 121.267 120.500 -0.574 0.000 2.537 169 R HA 0.174 4.450 4.340 -0.107 0.000 0.280 169 R C -0.837 175.035 176.300 -0.713 0.000 1.058 169 R CA 0.547 56.258 56.100 -0.648 0.000 1.057 169 R CB 0.577 30.148 30.300 -1.214 0.000 0.973 169 R HN 0.788 nan 8.270 nan 0.000 0.438 170 W N 3.915 125.199 121.300 -0.027 0.000 2.319 170 W HA 0.260 4.857 4.660 -0.106 0.000 0.288 170 W C -1.184 175.512 176.519 0.296 0.000 0.959 170 W CA -0.507 56.891 57.345 0.087 0.000 1.784 170 W CB 0.674 30.288 29.460 0.257 0.000 1.848 170 W HN 0.381 nan 8.180 nan 0.000 0.408 171 W N 2.371 123.524 121.300 -0.245 0.000 2.478 171 W HA 0.538 5.133 4.660 -0.109 0.000 0.318 171 W C -0.627 175.621 176.519 -0.453 0.000 1.062 171 W CA -1.917 55.318 57.345 -0.184 0.000 1.210 171 W CB 0.257 29.633 29.460 -0.139 0.000 1.325 171 W HN 0.080 nan 8.180 nan 0.000 0.496 172 Y N 1.374 121.811 120.300 0.228 0.000 2.581 172 Y HA 0.704 5.190 4.550 -0.107 0.000 0.345 172 Y C 0.301 176.227 175.900 0.044 0.000 1.036 172 Y CA -1.510 56.661 58.100 0.118 0.000 1.042 172 Y CB 2.134 40.642 38.460 0.080 0.000 1.289 172 Y HN 0.191 nan 8.280 nan 0.000 0.471 173 R N 0.650 121.258 120.500 0.179 0.000 2.740 173 R HA 0.819 5.095 4.340 -0.107 0.000 0.273 173 R C -1.598 174.691 176.300 -0.019 0.000 0.998 173 R CA -0.825 55.289 56.100 0.024 0.000 0.900 173 R CB 2.151 32.422 30.300 -0.049 0.000 1.223 173 R HN 0.907 nan 8.270 nan 0.000 0.466 174 c N -0.540 117.993 118.600 -0.111 0.000 2.889 174 c HA 0.815 5.320 4.570 -0.107 0.000 0.307 174 c C -1.243 172.751 174.090 -0.160 0.000 1.251 174 c CA -0.938 55.363 56.329 -0.047 0.000 1.593 174 c CB 0.790 43.343 42.510 0.070 0.000 2.104 174 c HN 0.800 nan 8.230 nan 0.000 0.476 175 Y N 0.295 120.623 120.300 0.047 0.000 2.576 175 Y HA 0.750 5.236 4.550 -0.107 0.000 0.346 175 Y C 0.419 176.241 175.900 -0.130 0.000 1.018 175 Y CA -0.243 57.855 58.100 -0.004 0.000 1.050 175 Y CB 2.149 40.576 38.460 -0.056 0.000 1.280 175 Y HN 1.139 nan 8.280 nan 0.000 0.474 176 A N 1.736 124.498 122.820 -0.097 0.000 2.355 176 A HA 0.884 5.140 4.320 -0.107 0.000 0.324 176 A C -1.757 175.366 177.584 -0.768 0.000 1.117 176 A CA -0.586 51.029 52.037 -0.703 0.000 0.785 176 A CB 0.855 19.450 19.000 -0.674 0.000 1.254 176 A HN 0.784 nan 8.150 nan 0.000 0.453 177 Y N -0.626 119.086 120.300 -0.981 0.000 2.705 177 Y HA 0.719 5.206 4.550 -0.105 0.000 0.332 177 Y C -1.245 174.428 175.900 -0.379 0.000 1.221 177 Y CA -1.397 56.293 58.100 -0.683 0.000 1.059 177 Y CB 1.043 39.371 38.460 -0.220 0.000 1.298 177 Y HN 0.498 nan 8.280 nan 0.000 0.459 178 D N 0.720 121.205 120.400 0.142 0.000 2.256 178 D HA 0.180 4.755 4.640 -0.107 0.000 0.240 178 D C 0.756 177.228 176.300 0.287 0.000 1.062 178 D CA 0.179 54.297 54.000 0.196 0.000 0.832 178 D CB 2.088 43.021 40.800 0.222 0.000 1.135 178 D HN 0.764 nan 8.370 nan 0.000 0.484 179 S N 2.882 118.684 115.700 0.171 0.000 2.500 179 S HA -0.164 4.242 4.470 -0.107 0.000 0.239 179 S C 1.090 175.769 174.600 0.133 0.000 0.989 179 S CA 0.830 59.163 58.200 0.221 0.000 0.951 179 S CB -0.414 62.859 63.200 0.122 0.000 0.759 179 S HN 0.582 nan 8.310 nan 0.000 0.523 180 N N 1.245 120.011 118.700 0.110 0.000 2.446 180 N HA 0.049 4.725 4.740 -0.107 0.000 0.179 180 N C 0.094 175.653 175.510 0.082 0.000 1.054 180 N CA 0.750 53.848 53.050 0.080 0.000 0.905 180 N CB 0.194 38.722 38.487 0.068 0.000 0.973 180 N HN 0.562 nan 8.380 nan 0.000 0.448 181 S N -0.414 115.349 115.700 0.105 0.000 2.235 181 S HA 0.269 4.675 4.470 -0.107 0.000 0.152 181 S C -2.242 172.396 174.600 0.063 0.000 1.649 181 S CA -1.096 57.163 58.200 0.099 0.000 1.277 181 S CB 1.003 64.286 63.200 0.139 0.000 1.299 181 S HN -0.029 nan 8.310 nan 0.000 0.388 182 P HA -0.084 nan 4.420 nan 0.000 0.228 182 P C -0.030 176.910 177.300 -0.601 0.000 1.151 182 P CA 0.858 63.686 63.100 -0.454 0.000 0.770 182 P CB -0.313 31.045 31.700 -0.570 0.000 0.786 183 Y N -0.416 119.884 120.300 -0.000 0.000 2.571 183 Y HA 0.357 4.843 4.550 -0.106 0.000 0.275 183 Y C 0.835 176.608 175.900 -0.212 0.000 1.179 183 Y CA -0.668 57.334 58.100 -0.164 0.000 1.242 183 Y CB 0.051 38.453 38.460 -0.096 0.000 1.126 183 Y HN -0.007 nan 8.280 nan 0.000 0.524 184 E N 0.714 120.962 120.200 0.080 0.000 2.255 184 E HA 0.191 4.477 4.350 -0.107 0.000 0.245 184 E C -1.346 175.474 176.600 0.366 0.000 0.909 184 E CA -0.555 55.938 56.400 0.156 0.000 0.747 184 E CB 0.549 30.337 29.700 0.147 0.000 1.215 184 E HN 0.090 nan 8.360 nan 0.000 0.424 185 W N 1.752 123.072 121.300 0.032 0.000 2.509 185 W HA 0.312 4.914 4.660 -0.097 0.000 0.351 185 W C 0.901 177.489 176.519 0.115 0.000 1.107 185 W CA -1.414 55.966 57.345 0.059 0.000 1.264 185 W CB 0.663 30.054 29.460 -0.115 0.000 1.312 185 W HN 0.381 nan 8.180 nan 0.000 0.608 186 S N 0.704 116.686 115.700 0.471 0.000 2.633 186 S HA 0.486 4.891 4.470 -0.107 0.000 0.257 186 S C 0.133 174.985 174.600 0.420 0.000 1.265 186 S CA -0.664 57.770 58.200 0.389 0.000 0.980 186 S CB 0.146 63.534 63.200 0.314 0.000 1.017 186 S HN 0.352 nan 8.310 nan 0.000 0.577 187 L N 2.200 123.600 121.223 0.294 0.000 2.467 187 L HA 0.339 4.614 4.340 -0.107 0.000 0.270 187 L C -1.799 175.178 176.870 0.178 0.000 1.205 187 L CA -1.917 53.074 54.840 0.251 0.000 0.828 187 L CB 0.284 42.440 42.059 0.163 0.000 1.101 187 L HN 0.562 nan 8.230 nan 0.000 0.479 188 P HA 0.069 nan 4.420 nan 0.000 0.275 188 P C -0.706 176.473 177.300 -0.202 0.000 1.228 188 P CA -0.493 62.351 63.100 -0.426 0.000 0.786 188 P CB 1.142 32.604 31.700 -0.396 0.000 0.927 189 S N 1.562 117.125 115.700 -0.228 0.000 2.596 189 S HA 0.096 4.502 4.470 -0.107 0.000 0.260 189 S C 0.182 174.741 174.600 -0.069 0.000 1.336 189 S CA -0.398 57.754 58.200 -0.081 0.000 0.993 189 S CB -0.160 63.012 63.200 -0.046 0.000 0.923 189 S HN 0.352 nan 8.310 nan 0.000 0.567 190 D N 0.505 120.887 120.400 -0.031 0.000 2.399 190 D HA 0.191 4.767 4.640 -0.107 0.000 0.241 190 D C 0.105 176.383 176.300 -0.037 0.000 1.133 190 D CA -0.274 53.706 54.000 -0.033 0.000 0.890 190 D CB 0.290 41.075 40.800 -0.025 0.000 1.201 190 D HN 0.531 nan 8.370 nan 0.000 0.432 191 L N 2.231 123.422 121.223 -0.054 0.000 2.499 191 L HA 0.090 4.366 4.340 -0.107 0.000 0.273 191 L C -0.778 176.049 176.870 -0.072 0.000 1.195 191 L CA 0.075 54.876 54.840 -0.065 0.000 0.882 191 L CB 0.240 42.216 42.059 -0.139 0.000 1.133 191 L HN 0.242 nan 8.230 nan 0.000 0.483 192 L N 5.464 126.687 121.223 -0.000 0.000 2.313 192 L HA 0.502 4.778 4.340 -0.107 0.000 0.283 192 L C -0.718 176.185 176.870 0.054 0.000 1.013 192 L CA 0.056 54.914 54.840 0.029 0.000 0.816 192 L CB 1.461 43.578 42.059 0.096 0.000 1.236 192 L HN 0.691 nan 8.230 nan 0.000 0.419 193 E N 5.241 125.427 120.200 -0.023 0.000 2.176 193 E HA 0.470 4.756 4.350 -0.107 0.000 0.267 193 E C -1.146 175.548 176.600 0.156 0.000 0.893 193 E CA -0.619 55.797 56.400 0.026 0.000 0.761 193 E CB 1.902 31.451 29.700 -0.252 0.000 1.133 193 E HN 0.540 nan 8.360 nan 0.000 0.409 194 L N 2.842 124.245 121.223 0.299 0.000 2.399 194 L HA 0.425 4.701 4.340 -0.107 0.000 0.266 194 L C -0.426 176.566 176.870 0.204 0.000 1.114 194 L CA -0.877 54.096 54.840 0.222 0.000 0.804 194 L CB 0.494 42.697 42.059 0.240 0.000 1.146 194 L HN 0.350 nan 8.230 nan 0.000 0.451 195 L N 2.372 123.667 121.223 0.121 0.000 2.325 195 L HA 0.474 4.750 4.340 -0.107 0.000 0.281 195 L C -0.639 176.273 176.870 0.070 0.000 1.004 195 L CA -0.292 54.613 54.840 0.109 0.000 0.823 195 L CB 1.680 43.784 42.059 0.074 0.000 1.236 195 L HN 0.225 nan 8.230 nan 0.000 0.415 196 V N 6.155 126.119 119.914 0.084 0.000 2.432 196 V HA 0.250 4.306 4.120 -0.107 0.000 0.275 196 V C 0.573 176.688 176.094 0.036 0.000 1.043 196 V CA -0.661 61.661 62.300 0.035 0.000 0.925 196 V CB 1.153 33.010 31.823 0.055 0.000 0.985 196 V HN 0.621 nan 8.190 nan 0.000 0.466 197 L N 5.304 126.535 121.223 0.012 0.000 2.534 197 L HA 0.523 4.798 4.340 -0.107 0.000 0.271 197 L C 0.873 177.755 176.870 0.020 0.000 1.178 197 L CA 0.805 55.654 54.840 0.015 0.000 0.907 197 L CB 0.139 42.200 42.059 0.004 0.000 1.164 197 L HN 0.955 nan 8.230 nan 0.000 0.482 198 G N 0.000 108.816 108.800 0.027 0.000 5.446 198 G HA2 0.000 3.896 3.960 -0.107 0.000 0.244 198 G HA3 0.000 3.896 3.960 -0.107 0.000 0.244 198 G CA 0.000 45.117 45.100 0.028 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925