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 1qxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVc AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFcGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 Q N 0.869 120.639 119.800 -0.050 0.000 2.389 3 Q HA 0.583 4.923 4.340 0.000 0.000 0.277 3 Q C -1.417 174.539 176.000 -0.073 0.000 1.082 3 Q CA -0.484 55.284 55.803 -0.059 0.000 0.810 3 Q CB 2.323 31.023 28.738 -0.064 0.000 1.374 3 Q HN 0.170 nan 8.270 nan 0.000 0.422 4 T N 0.674 115.172 114.554 -0.093 0.000 2.928 4 T HA 0.660 5.010 4.350 0.000 0.000 0.296 4 T C -0.733 173.808 174.700 -0.264 0.000 1.000 4 T CA -0.468 61.543 62.100 -0.148 0.000 0.989 4 T CB 0.783 69.581 68.868 -0.117 0.000 1.005 4 T HN 0.473 nan 8.240 nan 0.000 0.442 5 V N 2.475 122.189 119.914 -0.334 0.000 3.285 5 V HA 0.802 4.922 4.120 0.000 0.000 0.302 5 V C -0.837 174.822 176.094 -0.724 0.000 1.247 5 V CA -0.866 61.176 62.300 -0.430 0.000 1.035 5 V CB 1.764 33.488 31.823 -0.166 0.000 1.223 5 V HN 0.947 nan 8.190 nan 0.000 0.475 6 H N -0.558 118.548 119.070 0.060 0.000 2.946 6 H HA 0.763 5.319 4.556 0.000 0.000 0.365 6 H C -1.877 173.570 175.328 0.198 0.000 1.197 6 H CA -0.389 55.715 56.048 0.093 0.000 1.131 6 H CB 2.496 32.290 29.762 0.052 0.000 1.849 6 H HN 0.775 nan 8.280 nan 0.000 0.555 7 F N 0.895 120.915 119.950 0.118 0.000 2.652 7 F HA 0.124 4.651 4.527 0.000 0.000 0.320 7 F C -0.133 175.698 175.800 0.052 0.000 1.115 7 F CA -0.431 57.606 58.000 0.062 0.000 1.053 7 F CB 1.029 40.048 39.000 0.031 0.000 1.297 7 F HN 0.716 nan 8.300 nan 0.000 0.471 8 Q N 3.995 123.373 119.800 -0.703 0.000 2.468 8 Q HA -0.215 4.125 4.340 0.000 0.000 0.256 8 Q C 1.059 176.918 176.000 -0.234 0.000 0.984 8 Q CA 1.501 56.958 55.803 -0.577 0.000 1.110 8 Q CB -1.541 26.741 28.738 -0.761 0.000 1.527 8 Q HN 1.866 nan 8.270 nan 0.000 0.535 9 G N -0.699 108.028 108.800 -0.121 0.000 2.157 9 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 9 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 9 G C -0.244 174.649 174.900 -0.012 0.000 0.979 9 G CA 0.258 45.321 45.100 -0.063 0.000 0.650 9 G HN 0.482 nan 8.290 nan 0.000 0.529 10 N N 1.464 120.184 118.700 0.033 0.000 2.269 10 N HA 0.573 5.313 4.740 0.000 0.000 0.304 10 N C -2.752 172.867 175.510 0.182 0.000 1.072 10 N CA -1.762 51.339 53.050 0.085 0.000 0.802 10 N CB 2.837 41.358 38.487 0.057 0.000 1.348 10 N HN 0.063 nan 8.380 nan 0.000 0.484 11 P HA 0.094 nan 4.420 nan 0.000 0.272 11 P C -0.902 176.430 177.300 0.054 0.000 1.230 11 P CA -0.117 63.090 63.100 0.177 0.000 0.788 11 P CB 1.121 32.913 31.700 0.153 0.000 0.949 12 V N 1.573 121.458 119.914 -0.048 0.000 2.760 12 V HA 0.292 4.412 4.120 0.000 0.000 0.309 12 V C 0.206 176.257 176.094 -0.072 0.000 1.077 12 V CA -0.486 61.796 62.300 -0.030 0.000 0.910 12 V CB 2.132 33.948 31.823 -0.012 0.000 1.008 12 V HN 0.516 nan 8.190 nan 0.000 0.424 13 T N 3.758 118.285 114.554 -0.044 0.000 2.845 13 T HA 0.585 4.935 4.350 0.000 0.000 0.288 13 T C -0.328 174.341 174.700 -0.053 0.000 0.980 13 T CA -0.321 61.750 62.100 -0.048 0.000 1.071 13 T CB 1.374 70.224 68.868 -0.030 0.000 0.941 13 T HN 0.407 nan 8.240 nan 0.000 0.487 14 V N 2.555 122.433 119.914 -0.060 0.000 2.443 14 V HA 0.613 4.733 4.120 0.000 0.000 0.293 14 V C 0.499 176.561 176.094 -0.054 0.000 1.021 14 V CA -1.369 60.895 62.300 -0.060 0.000 0.848 14 V CB 1.257 33.037 31.823 -0.071 0.000 0.998 14 V HN 1.147 nan 8.190 nan 0.000 0.424 15 A N 5.115 127.906 122.820 -0.049 0.000 2.531 15 A HA 0.404 4.724 4.320 0.000 0.000 0.236 15 A C 1.007 178.558 177.584 -0.055 0.000 1.062 15 A CA 0.357 52.366 52.037 -0.046 0.000 0.760 15 A CB -0.296 18.679 19.000 -0.040 0.000 0.995 15 A HN 1.090 nan 8.150 nan 0.000 0.501 16 N N -0.468 118.201 118.700 -0.051 0.000 1.202 16 N HA -0.209 4.532 4.740 0.000 0.000 0.108 16 N C 0.120 175.592 175.510 -0.063 0.000 0.816 16 N CA 1.349 54.365 53.050 -0.058 0.000 0.848 16 N CB -1.077 37.370 38.487 -0.068 0.000 0.972 16 N HN 1.043 nan 8.380 nan 0.000 0.645 17 S N -0.466 115.189 115.700 -0.074 0.000 2.541 17 S HA 0.622 5.092 4.470 0.000 0.000 0.280 17 S C -0.525 174.020 174.600 -0.091 0.000 1.112 17 S CA -0.736 57.419 58.200 -0.076 0.000 0.925 17 S CB 1.045 64.203 63.200 -0.069 0.000 1.067 17 S HN 0.470 nan 8.310 nan 0.000 0.479 18 I N 4.558 125.079 120.570 -0.081 0.000 2.754 18 I HA 0.294 4.464 4.170 0.000 0.000 0.285 18 I C -2.040 174.024 176.117 -0.087 0.000 1.166 18 I CA -1.923 59.333 61.300 -0.075 0.000 1.417 18 I CB 0.978 38.947 38.000 -0.053 0.000 1.382 18 I HN 0.488 nan 8.210 nan 0.000 0.588 19 P HA -0.045 nan 4.420 nan 0.000 0.267 19 P C -1.454 175.806 177.300 -0.067 0.000 1.195 19 P CA 0.154 63.192 63.100 -0.103 0.000 0.773 19 P CB 0.354 31.996 31.700 -0.096 0.000 0.837 20 Q N 0.866 120.627 119.800 -0.065 0.000 2.345 20 Q HA 0.556 4.896 4.340 0.000 0.000 0.268 20 Q C -0.282 175.695 176.000 -0.039 0.000 1.054 20 Q CA -0.910 54.855 55.803 -0.063 0.000 0.835 20 Q CB 1.957 30.658 28.738 -0.062 0.000 1.339 20 Q HN 0.508 nan 8.270 nan 0.000 0.447 21 A N 0.503 123.297 122.820 -0.044 0.000 2.587 21 A HA 0.356 4.676 4.320 0.000 0.000 0.235 21 A C 1.247 178.832 177.584 0.001 0.000 1.044 21 A CA 1.351 53.384 52.037 -0.007 0.000 0.754 21 A CB -0.533 18.460 19.000 -0.011 0.000 0.968 21 A HN 1.093 nan 8.150 nan 0.000 0.509 22 G N 1.448 110.260 108.800 0.020 0.000 2.241 22 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 22 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 22 G C 0.584 175.490 174.900 0.010 0.000 0.998 22 G CA 0.419 45.528 45.100 0.015 0.000 0.621 22 G HN 1.290 nan 8.290 nan 0.000 0.519 23 S N 0.510 116.212 115.700 0.004 0.000 2.592 23 S HA 0.538 5.008 4.470 0.000 0.000 0.271 23 S C 0.321 174.926 174.600 0.009 0.000 1.326 23 S CA -0.135 58.062 58.200 -0.006 0.000 1.024 23 S CB 1.617 64.800 63.200 -0.028 0.000 0.921 23 S HN 0.570 nan 8.310 nan 0.000 0.527 24 K N 2.044 122.446 120.400 0.003 0.000 2.339 24 K HA 0.431 4.751 4.320 0.000 0.000 0.286 24 K C -0.113 176.497 176.600 0.018 0.000 1.050 24 K CA -0.198 56.099 56.287 0.016 0.000 0.956 24 K CB 0.233 32.738 32.500 0.008 0.000 0.990 24 K HN 0.620 nan 8.250 nan 0.000 0.475 25 A N 4.789 127.645 122.820 0.060 0.000 2.477 25 A HA 0.113 4.433 4.320 0.000 0.000 0.246 25 A C -0.367 177.270 177.584 0.088 0.000 1.078 25 A CA -0.065 52.037 52.037 0.108 0.000 0.770 25 A CB -0.033 19.097 19.000 0.217 0.000 1.011 25 A HN 0.826 nan 8.150 nan 0.000 0.494 26 Q N 0.818 120.650 119.800 0.053 0.000 2.293 26 Q HA 0.306 4.646 4.340 0.000 0.000 0.251 26 Q C 0.526 176.666 176.000 0.234 0.000 0.930 26 Q CA -0.146 55.697 55.803 0.068 0.000 0.893 26 Q CB 0.940 29.645 28.738 -0.054 0.000 1.215 26 Q HN 0.794 nan 8.270 nan 0.000 0.425 27 T N 1.252 115.880 114.554 0.123 0.000 2.766 27 T HA 0.465 4.815 4.350 0.000 0.000 0.295 27 T C -0.851 173.980 174.700 0.218 0.000 1.024 27 T CA -0.278 61.837 62.100 0.024 0.000 1.018 27 T CB 0.210 69.058 68.868 -0.035 0.000 1.002 27 T HN 0.431 nan 8.240 nan 0.000 0.532 28 F N -1.150 118.933 119.950 0.220 0.000 2.741 28 F HA 0.648 5.175 4.527 0.000 0.000 0.311 28 F C -1.188 174.671 175.800 0.099 0.000 1.149 28 F CA -1.151 56.990 58.000 0.235 0.000 0.930 28 F CB 0.934 40.198 39.000 0.440 0.000 1.312 28 F HN 0.430 nan 8.300 nan 0.000 0.450 29 T N 2.970 117.782 114.554 0.430 0.000 2.881 29 T HA 0.796 5.146 4.350 0.000 0.000 0.290 29 T C -0.889 173.888 174.700 0.128 0.000 1.000 29 T CA -0.500 61.737 62.100 0.228 0.000 0.978 29 T CB 1.484 70.404 68.868 0.088 0.000 0.997 29 T HN 0.696 nan 8.240 nan 0.000 0.443 30 L N 1.725 122.992 121.223 0.073 0.000 2.341 30 L HA 0.771 5.111 4.340 0.000 0.000 0.254 30 L C -0.830 176.018 176.870 -0.037 0.000 1.040 30 L CA -1.394 53.398 54.840 -0.080 0.000 0.837 30 L CB 2.139 44.053 42.059 -0.241 0.000 1.425 30 L HN 0.312 nan 8.230 nan 0.000 0.414 31 V N 0.730 120.617 119.914 -0.045 0.000 2.483 31 V HA 0.691 4.811 4.120 0.000 0.000 0.295 31 V C 0.351 176.454 176.094 0.015 0.000 1.035 31 V CA -0.493 61.815 62.300 0.014 0.000 0.896 31 V CB 1.447 33.336 31.823 0.110 0.000 0.986 31 V HN 0.865 nan 8.190 nan 0.000 0.447 32 A N 3.970 126.799 122.820 0.014 0.000 2.239 32 A HA 0.482 4.802 4.320 0.000 0.000 0.303 32 A C 1.234 178.797 177.584 -0.036 0.000 1.114 32 A CA -0.235 51.804 52.037 0.003 0.000 0.871 32 A CB 0.397 19.413 19.000 0.027 0.000 1.201 32 A HN 0.976 nan 8.150 nan 0.000 0.506 33 K N -0.329 120.048 120.400 -0.038 0.000 2.360 33 K HA -0.141 4.179 4.320 0.000 0.000 0.201 33 K C 0.038 176.597 176.600 -0.068 0.000 1.046 33 K CA 1.756 58.001 56.287 -0.069 0.000 0.945 33 K CB -0.135 32.348 32.500 -0.028 0.000 0.750 33 K HN 0.647 nan 8.250 nan 0.000 0.464 34 D N 1.320 121.700 120.400 -0.033 0.000 2.388 34 D HA 0.022 4.662 4.640 0.000 0.000 0.221 34 D C 0.737 177.030 176.300 -0.011 0.000 1.133 34 D CA -0.285 53.707 54.000 -0.013 0.000 0.831 34 D CB -0.134 40.670 40.800 0.006 0.000 0.962 34 D HN 0.326 nan 8.370 nan 0.000 0.502 35 L N -0.284 120.918 121.223 -0.034 0.000 4.884 35 L HA -0.245 4.095 4.340 0.000 0.000 0.430 35 L C 0.462 177.350 176.870 0.030 0.000 1.087 35 L CA 0.711 55.554 54.840 0.005 0.000 1.033 35 L CB -2.347 39.724 42.059 0.021 0.000 2.030 35 L HN 0.290 nan 8.230 nan 0.000 0.762 36 S N -1.066 114.643 115.700 0.015 0.000 2.632 36 S HA 0.504 4.974 4.470 0.000 0.000 0.267 36 S C 0.047 174.651 174.600 0.006 0.000 1.276 36 S CA -0.945 57.261 58.200 0.010 0.000 0.998 36 S CB 1.903 65.106 63.200 0.004 0.000 0.953 36 S HN 0.136 nan 8.310 nan 0.000 0.547 37 D N 0.368 120.765 120.400 -0.005 0.000 2.264 37 D HA 0.544 5.184 4.640 0.000 0.000 0.249 37 D C -0.724 175.569 176.300 -0.013 0.000 1.070 37 D CA -0.216 53.778 54.000 -0.011 0.000 0.912 37 D CB 1.663 42.451 40.800 -0.020 0.000 1.193 37 D HN 0.369 nan 8.370 nan 0.000 0.427 38 V N 1.213 121.132 119.914 0.008 0.000 2.623 38 V HA 0.374 4.494 4.120 0.000 0.000 0.304 38 V C 0.353 176.468 176.094 0.034 0.000 1.054 38 V CA -0.758 61.543 62.300 0.001 0.000 0.882 38 V CB 1.954 33.827 31.823 0.084 0.000 1.002 38 V HN 0.753 nan 8.190 nan 0.000 0.424 39 T N 1.425 115.919 114.554 -0.099 0.000 2.949 39 T HA 0.553 4.903 4.350 0.000 0.000 0.287 39 T C 0.777 175.285 174.700 -0.320 0.000 1.034 39 T CA -0.523 61.475 62.100 -0.170 0.000 1.018 39 T CB 1.680 70.447 68.868 -0.169 0.000 1.135 39 T HN 0.349 nan 8.240 nan 0.000 0.532 40 L N 1.643 122.513 121.223 -0.587 0.000 2.046 40 L HA 0.225 4.565 4.340 0.000 0.000 0.208 40 L C 2.551 179.313 176.870 -0.180 0.000 1.077 40 L CA 2.496 57.058 54.840 -0.463 0.000 0.747 40 L CB -1.359 40.299 42.059 -0.668 0.000 0.896 40 L HN 0.979 nan 8.230 nan 0.000 0.432 41 G N -1.428 107.247 108.800 -0.208 0.000 2.479 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 41 G C 1.395 176.177 174.900 -0.196 0.000 1.115 41 G CA 0.620 45.633 45.100 -0.144 0.000 0.757 41 G HN 0.583 nan 8.290 nan 0.000 0.560 42 Q N -0.906 118.666 119.800 -0.379 0.000 2.515 42 Q HA 0.071 4.411 4.340 0.000 0.000 0.212 42 Q C 0.429 176.056 176.000 -0.621 0.000 0.970 42 Q CA 0.333 55.817 55.803 -0.533 0.000 0.941 42 Q CB 0.046 28.355 28.738 -0.714 0.000 0.998 42 Q HN 0.593 nan 8.270 nan 0.000 0.518 43 F N -0.638 119.299 119.950 -0.021 0.000 2.764 43 F HA 0.367 4.895 4.527 0.000 0.000 0.310 43 F C 0.484 176.285 175.800 0.002 0.000 1.124 43 F CA -1.086 56.915 58.000 0.002 0.000 1.252 43 F CB -0.016 38.998 39.000 0.022 0.000 1.010 43 F HN -0.175 nan 8.300 nan 0.000 0.518 44 A N 0.214 123.084 122.820 0.083 0.000 2.540 44 A HA 0.412 4.732 4.320 0.000 0.000 0.239 44 A C 1.597 179.221 177.584 0.067 0.000 1.061 44 A CA 0.912 52.983 52.037 0.058 0.000 0.758 44 A CB -0.547 18.458 19.000 0.009 0.000 0.991 44 A HN 1.177 nan 8.150 nan 0.000 0.502 45 G N 1.376 110.213 108.800 0.062 0.000 2.143 45 G HA2 -0.214 3.747 3.960 0.000 0.000 0.249 45 G HA3 -0.214 3.747 3.960 0.000 0.000 0.249 45 G C 0.121 175.059 174.900 0.063 0.000 0.981 45 G CA 0.841 45.973 45.100 0.053 0.000 0.665 45 G HN 0.901 nan 8.290 nan 0.000 0.528 46 K N -0.654 119.798 120.400 0.087 0.000 2.400 46 K HA 0.584 4.904 4.320 0.000 0.000 0.246 46 K C 0.018 176.661 176.600 0.071 0.000 0.995 46 K CA -1.103 55.232 56.287 0.081 0.000 0.840 46 K CB 2.038 34.604 32.500 0.110 0.000 1.293 46 K HN 0.179 nan 8.250 nan 0.000 0.445 47 R N 1.789 122.317 120.500 0.047 0.000 2.308 47 R HA 0.153 4.493 4.340 0.000 0.000 0.305 47 R C -1.041 175.276 176.300 0.027 0.000 1.053 47 R CA -0.292 55.833 56.100 0.042 0.000 0.957 47 R CB 0.525 30.840 30.300 0.025 0.000 1.022 47 R HN 0.340 nan 8.270 nan 0.000 0.461 48 K N 3.044 123.473 120.400 0.048 0.000 2.274 48 K HA 0.327 4.647 4.320 0.000 0.000 0.262 48 K C -1.305 175.330 176.600 0.057 0.000 0.961 48 K CA -0.553 55.748 56.287 0.025 0.000 0.833 48 K CB 2.373 34.915 32.500 0.070 0.000 1.102 48 K HN 0.285 nan 8.250 nan 0.000 0.436 49 V N 5.139 125.074 119.914 0.035 0.000 2.313 49 V HA 0.323 4.443 4.120 0.000 0.000 0.278 49 V C -0.561 175.585 176.094 0.087 0.000 1.017 49 V CA -0.825 61.527 62.300 0.087 0.000 0.823 49 V CB 0.730 32.608 31.823 0.092 0.000 1.010 49 V HN 0.592 nan 8.190 nan 0.000 0.443 50 L N 4.695 125.975 121.223 0.096 0.000 2.283 50 L HA 0.450 4.790 4.340 0.000 0.000 0.287 50 L C 0.258 177.163 176.870 0.059 0.000 1.073 50 L CA -0.148 54.718 54.840 0.044 0.000 0.822 50 L CB 0.456 42.521 42.059 0.011 0.000 1.186 50 L HN 0.491 nan 8.230 nan 0.000 0.436 51 N N 4.956 123.698 118.700 0.070 0.000 2.527 51 N HA 0.401 5.141 4.740 0.000 0.000 0.236 51 N C -0.705 174.799 175.510 -0.010 0.000 0.999 51 N CA -0.263 52.804 53.050 0.028 0.000 0.935 51 N CB 0.695 39.330 38.487 0.248 0.000 1.132 51 N HN 0.436 nan 8.380 nan 0.000 0.511 52 I N 3.581 124.034 120.570 -0.195 0.000 2.331 52 I HA 0.366 4.536 4.170 0.000 0.000 0.292 52 I C -0.452 175.484 176.117 -0.301 0.000 0.998 52 I CA -0.519 60.713 61.300 -0.114 0.000 1.267 52 I CB 0.467 38.434 38.000 -0.056 0.000 1.386 52 I HN 0.192 nan 8.210 nan 0.000 0.476 53 F N 6.357 126.229 119.950 -0.130 0.000 2.577 53 F HA 0.446 4.973 4.527 0.000 0.000 0.318 53 F C -1.847 173.877 175.800 -0.126 0.000 1.065 53 F CA -2.127 55.788 58.000 -0.141 0.000 0.929 53 F CB 1.064 39.949 39.000 -0.191 0.000 1.237 53 F HN 0.219 nan 8.300 nan 0.000 0.468 54 P HA -0.017 nan 4.420 nan 0.000 0.220 54 P C -0.377 176.915 177.300 -0.013 0.000 1.152 54 P CA 0.973 64.060 63.100 -0.021 0.000 0.812 54 P CB 0.440 32.082 31.700 -0.097 0.000 0.792 55 S N -1.126 114.581 115.700 0.012 0.000 2.560 55 S HA 0.358 4.828 4.470 0.000 0.000 0.283 55 S C -0.550 173.949 174.600 -0.169 0.000 1.141 55 S CA -0.713 57.447 58.200 -0.065 0.000 0.902 55 S CB 0.144 63.313 63.200 -0.052 0.000 1.104 55 S HN 0.023 nan 8.310 nan 0.000 0.454 56 I N 0.844 121.211 120.570 -0.338 0.000 3.736 56 I HA 0.592 4.763 4.170 0.000 0.000 0.338 56 I C 0.053 176.017 176.117 -0.254 0.000 1.558 56 I CA -0.207 60.731 61.300 -0.603 0.000 1.147 56 I CB 0.295 37.512 38.000 -1.306 0.000 1.275 56 I HN 0.435 nan 8.210 nan 0.000 0.454 57 D N 0.542 120.870 120.400 -0.120 0.000 2.945 57 D HA 0.078 4.718 4.640 0.000 0.000 0.366 57 D C 1.281 177.580 176.300 -0.003 0.000 1.352 57 D CA 0.031 54.010 54.000 -0.034 0.000 0.810 57 D CB 0.691 41.469 40.800 -0.036 0.000 1.170 57 D HN 0.122 nan 8.370 nan 0.000 0.461 58 T N -1.307 113.254 114.554 0.012 0.000 3.023 58 T HA 0.180 4.530 4.350 0.000 0.000 0.266 58 T C 1.586 176.308 174.700 0.037 0.000 1.093 58 T CA 1.440 63.559 62.100 0.031 0.000 1.129 58 T CB -0.231 68.666 68.868 0.049 0.000 0.899 58 T HN 0.482 nan 8.240 nan 0.000 0.491 59 G N 0.263 109.086 108.800 0.040 0.000 2.143 59 G HA2 -0.193 3.767 3.960 0.000 0.000 0.249 59 G HA3 -0.193 3.767 3.960 0.000 0.000 0.249 59 G C 0.063 174.984 174.900 0.034 0.000 0.981 59 G CA 0.205 45.325 45.100 0.034 0.000 0.665 59 G HN 0.668 nan 8.290 nan 0.000 0.528 60 V N 0.136 120.077 119.914 0.045 0.000 2.540 60 V HA 0.503 4.623 4.120 0.000 0.000 0.302 60 V C 0.348 176.471 176.094 0.047 0.000 1.035 60 V CA -0.520 61.807 62.300 0.044 0.000 0.873 60 V CB 2.028 33.883 31.823 0.053 0.000 0.992 60 V HN 0.407 nan 8.190 nan 0.000 0.428 61 c N 4.896 123.512 118.600 0.027 0.000 2.185 61 c HA 0.707 5.277 4.570 0.000 0.000 0.357 61 c C 1.045 175.151 174.090 0.026 0.000 1.053 61 c CA -1.074 55.260 56.329 0.008 0.000 1.552 61 c CB -0.879 41.615 42.510 -0.027 0.000 1.679 61 c HN 0.928 nan 8.230 nan 0.000 0.453 62 A N 1.731 124.586 122.820 0.058 0.000 2.477 62 A HA 0.536 4.856 4.320 0.000 0.000 0.246 62 A C 1.389 179.020 177.584 0.077 0.000 1.078 62 A CA 0.459 52.541 52.037 0.075 0.000 0.770 62 A CB 0.354 19.415 19.000 0.103 0.000 1.011 62 A HN 1.056 nan 8.150 nan 0.000 0.494 63 A N 2.065 124.930 122.820 0.075 0.000 2.015 63 A HA -0.047 4.273 4.320 0.000 0.000 0.219 63 A C 2.418 180.083 177.584 0.135 0.000 1.163 63 A CA 2.127 54.210 52.037 0.076 0.000 0.646 63 A CB -0.904 18.133 19.000 0.062 0.000 0.806 63 A HN 1.632 nan 8.150 nan 0.000 0.448 64 S N -0.322 115.486 115.700 0.180 0.000 2.368 64 S HA -0.128 4.342 4.470 0.000 0.000 0.225 64 S C 1.760 176.563 174.600 0.338 0.000 1.030 64 S CA 1.457 59.835 58.200 0.297 0.000 0.999 64 S CB -0.951 62.379 63.200 0.216 0.000 0.844 64 S HN 0.240 nan 8.310 nan 0.000 0.459 65 V N 2.632 122.699 119.914 0.254 0.000 2.295 65 V HA -0.140 3.980 4.120 0.000 0.000 0.246 65 V C 2.966 179.231 176.094 0.285 0.000 1.049 65 V CA 2.207 64.688 62.300 0.303 0.000 1.024 65 V CB -0.898 31.107 31.823 0.304 0.000 0.648 65 V HN 0.570 nan 8.190 nan 0.000 0.447 66 R N 0.441 121.032 120.500 0.151 0.000 2.081 66 R HA -0.216 4.124 4.340 0.000 0.000 0.235 66 R C 2.414 178.780 176.300 0.109 0.000 1.131 66 R CA 2.081 58.222 56.100 0.068 0.000 0.960 66 R CB -0.297 29.998 30.300 -0.008 0.000 0.856 66 R HN 0.488 nan 8.270 nan 0.000 0.436 67 K N -0.333 120.144 120.400 0.128 0.000 2.032 67 K HA -0.217 4.103 4.320 0.000 0.000 0.209 67 K C 1.936 178.592 176.600 0.093 0.000 1.048 67 K CA 1.803 58.116 56.287 0.044 0.000 0.927 67 K CB -0.329 32.152 32.500 -0.033 0.000 0.712 67 K HN 0.169 nan 8.250 nan 0.000 0.441 68 F N 2.259 122.319 119.950 0.183 0.000 2.069 68 F HA -0.241 4.286 4.527 0.000 0.000 0.298 68 F C 1.950 177.823 175.800 0.122 0.000 1.113 68 F CA 1.729 59.863 58.000 0.223 0.000 1.214 68 F CB -0.349 38.819 39.000 0.281 0.000 0.978 68 F HN 0.149 nan 8.300 nan 0.000 0.474 69 N N 0.368 119.311 118.700 0.405 0.000 2.120 69 N HA -0.192 4.549 4.740 0.000 0.000 0.188 69 N C 1.859 177.410 175.510 0.068 0.000 1.024 69 N CA 1.572 54.776 53.050 0.257 0.000 0.852 69 N CB -0.577 38.055 38.487 0.242 0.000 1.003 69 N HN 0.528 nan 8.380 nan 0.000 0.424 70 Q N 0.456 120.275 119.800 0.031 0.000 2.096 70 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 70 Q C 2.264 178.219 176.000 -0.076 0.000 0.982 70 Q CA 0.921 56.707 55.803 -0.028 0.000 0.850 70 Q CB -0.129 28.584 28.738 -0.040 0.000 0.901 70 Q HN 0.373 nan 8.270 nan 0.000 0.422 71 L N -0.038 121.108 121.223 -0.129 0.000 2.027 71 L HA -0.178 4.162 4.340 0.000 0.000 0.206 71 L C 2.539 179.293 176.870 -0.192 0.000 1.074 71 L CA 0.948 55.675 54.840 -0.188 0.000 0.745 71 L CB -0.629 41.266 42.059 -0.273 0.000 0.898 71 L HN 0.217 nan 8.230 nan 0.000 0.433 72 A N 0.206 122.886 122.820 -0.232 0.000 1.908 72 A HA -0.237 4.083 4.320 0.000 0.000 0.218 72 A C 2.379 179.910 177.584 -0.089 0.000 1.181 72 A CA 2.361 54.287 52.037 -0.185 0.000 0.627 72 A CB -1.011 17.903 19.000 -0.142 0.000 0.818 72 A HN 0.542 nan 8.150 nan 0.000 0.445 73 T N -2.175 112.346 114.554 -0.056 0.000 3.035 73 T HA -0.020 4.330 4.350 0.000 0.000 0.268 73 T C 1.312 175.987 174.700 -0.041 0.000 1.109 73 T CA 1.260 63.340 62.100 -0.034 0.000 1.119 73 T CB -0.325 68.533 68.868 -0.017 0.000 0.900 73 T HN 0.649 nan 8.240 nan 0.000 0.503 74 E N 0.501 120.665 120.200 -0.059 0.000 2.347 74 E HA 0.087 4.437 4.350 0.000 0.000 0.196 74 E C 0.253 176.823 176.600 -0.049 0.000 1.008 74 E CA 0.072 56.440 56.400 -0.054 0.000 0.852 74 E CB 0.033 29.693 29.700 -0.067 0.000 0.783 74 E HN 0.470 nan 8.360 nan 0.000 0.505 75 I N 2.578 123.115 120.570 -0.055 0.000 2.575 75 I HA -0.011 4.159 4.170 0.000 0.000 0.285 75 I C 0.614 176.715 176.117 -0.027 0.000 1.085 75 I CA -0.316 60.958 61.300 -0.044 0.000 1.403 75 I CB 0.232 38.201 38.000 -0.052 0.000 1.409 75 I HN -0.064 nan 8.210 nan 0.000 0.557 76 D N 4.576 124.964 120.400 -0.019 0.000 2.506 76 D HA -0.145 4.495 4.640 0.000 0.000 0.234 76 D C 0.884 177.183 176.300 -0.002 0.000 1.143 76 D CA 0.650 54.645 54.000 -0.009 0.000 0.871 76 D CB 0.064 40.861 40.800 -0.005 0.000 1.190 76 D HN 0.552 nan 8.370 nan 0.000 0.459 77 N N 0.420 119.122 118.700 0.005 0.000 2.699 77 N HA -0.204 4.536 4.740 0.000 0.000 0.256 77 N C -1.236 174.282 175.510 0.014 0.000 0.993 77 N CA 0.818 53.877 53.050 0.014 0.000 0.759 77 N CB -0.441 38.058 38.487 0.020 0.000 0.906 77 N HN 0.240 nan 8.380 nan 0.000 0.541 78 T N -0.449 114.106 114.554 0.002 0.000 2.912 78 T HA 0.657 5.007 4.350 0.000 0.000 0.288 78 T C -0.659 174.029 174.700 -0.021 0.000 1.030 78 T CA -0.501 61.594 62.100 -0.008 0.000 1.020 78 T CB 2.299 71.156 68.868 -0.018 0.000 1.056 78 T HN 0.100 nan 8.240 nan 0.000 0.480 79 V N 2.859 122.741 119.914 -0.053 0.000 2.623 79 V HA 0.637 4.757 4.120 0.000 0.000 0.304 79 V C -1.226 174.797 176.094 -0.118 0.000 1.054 79 V CA -0.545 61.689 62.300 -0.110 0.000 0.882 79 V CB 1.760 33.441 31.823 -0.236 0.000 1.002 79 V HN 0.707 nan 8.190 nan 0.000 0.424 80 V N 7.967 127.839 119.914 -0.069 0.000 2.370 80 V HA 0.496 4.616 4.120 0.000 0.000 0.283 80 V C -0.151 175.924 176.094 -0.033 0.000 1.023 80 V CA -0.490 61.803 62.300 -0.011 0.000 0.857 80 V CB 1.470 33.337 31.823 0.073 0.000 0.985 80 V HN 0.716 nan 8.190 nan 0.000 0.443 81 L N 4.550 125.744 121.223 -0.047 0.000 2.276 81 L HA 0.440 4.780 4.340 0.000 0.000 0.286 81 L C -0.433 176.436 176.870 -0.001 0.000 1.024 81 L CA -0.243 54.556 54.840 -0.067 0.000 0.826 81 L CB 1.218 43.195 42.059 -0.136 0.000 1.211 81 L HN 0.566 nan 8.230 nan 0.000 0.422 82 C N 5.309 124.626 119.300 0.028 0.000 2.256 82 C HA 0.475 4.935 4.460 0.000 0.000 0.333 82 C C 0.623 175.573 174.990 -0.066 0.000 1.183 82 C CA -0.527 58.522 59.018 0.052 0.000 1.692 82 C CB -0.968 26.765 27.740 -0.010 0.000 2.274 82 C HN 0.560 nan 8.230 nan 0.000 0.509 83 I N 4.058 124.612 120.570 -0.027 0.000 2.460 83 I HA 0.620 4.791 4.170 0.000 0.000 0.298 83 I C 0.427 176.526 176.117 -0.031 0.000 0.989 83 I CA 0.490 61.723 61.300 -0.112 0.000 1.173 83 I CB 1.570 39.436 38.000 -0.225 0.000 1.338 83 I HN 0.775 nan 8.210 nan 0.000 0.456 84 S N 3.660 119.314 115.700 -0.076 0.000 2.703 84 S HA 0.637 5.108 4.470 0.000 0.000 0.273 84 S C -0.121 174.462 174.600 -0.028 0.000 1.178 84 S CA -0.104 58.075 58.200 -0.036 0.000 0.838 84 S CB 1.368 64.518 63.200 -0.084 0.000 1.178 84 S HN 0.636 nan 8.310 nan 0.000 0.494 85 A N 0.161 122.978 122.820 -0.006 0.000 2.308 85 A HA 0.321 4.641 4.320 0.000 0.000 0.217 85 A C 0.281 177.878 177.584 0.021 0.000 1.216 85 A CA -0.074 51.980 52.037 0.028 0.000 0.864 85 A CB -0.682 18.339 19.000 0.034 0.000 0.902 85 A HN 0.750 nan 8.150 nan 0.000 0.499 86 D N 0.311 120.694 120.400 -0.028 0.000 2.419 86 D HA 0.172 4.812 4.640 0.000 0.000 0.236 86 D C 0.174 176.439 176.300 -0.059 0.000 1.165 86 D CA 0.406 54.379 54.000 -0.044 0.000 0.882 86 D CB 0.762 41.515 40.800 -0.079 0.000 1.201 86 D HN 0.209 nan 8.370 nan 0.000 0.443 87 L N 2.094 123.262 121.223 -0.091 0.000 2.453 87 L HA 0.073 4.413 4.340 0.000 0.000 0.261 87 L C -1.197 175.511 176.870 -0.270 0.000 1.179 87 L CA -1.553 53.136 54.840 -0.251 0.000 0.813 87 L CB 0.327 42.281 42.059 -0.175 0.000 1.110 87 L HN 0.122 nan 8.230 nan 0.000 0.466 88 P HA -0.193 nan 4.420 nan 0.000 0.216 88 P C 1.329 178.443 177.300 -0.311 0.000 1.150 88 P CA 1.596 64.465 63.100 -0.385 0.000 0.843 88 P CB 0.100 31.506 31.700 -0.490 0.000 0.787 89 F N -0.136 119.752 119.950 -0.104 0.000 2.091 89 F HA -0.234 4.293 4.527 0.000 0.000 0.299 89 F C 2.465 178.229 175.800 -0.060 0.000 1.103 89 F CA 1.211 59.163 58.000 -0.079 0.000 1.228 89 F CB -1.344 37.598 39.000 -0.097 0.000 0.984 89 F HN -0.091 nan 8.300 nan 0.000 0.477 90 A N -0.375 122.510 122.820 0.109 0.000 1.968 90 A HA -0.163 4.157 4.320 0.000 0.000 0.217 90 A C 2.061 179.648 177.584 0.005 0.000 1.169 90 A CA 1.022 53.086 52.037 0.044 0.000 0.638 90 A CB -0.730 18.280 19.000 0.017 0.000 0.812 90 A HN 0.450 nan 8.150 nan 0.000 0.446 91 Q N 0.427 120.207 119.800 -0.034 0.000 2.368 91 Q HA -0.150 4.190 4.340 0.000 0.000 0.210 91 Q C 2.181 178.197 176.000 0.027 0.000 0.982 91 Q CA 1.473 57.247 55.803 -0.048 0.000 0.884 91 Q CB -0.306 28.376 28.738 -0.094 0.000 0.933 91 Q HN 0.867 nan 8.270 nan 0.000 0.460 92 S N 0.238 115.958 115.700 0.033 0.000 2.447 92 S HA -0.082 4.388 4.470 0.000 0.000 0.233 92 S C 1.616 176.254 174.600 0.064 0.000 1.006 92 S CA 0.434 58.664 58.200 0.051 0.000 0.957 92 S CB -0.035 63.191 63.200 0.044 0.000 0.773 92 S HN 0.300 nan 8.310 nan 0.000 0.507 93 R N -0.119 120.420 120.500 0.066 0.000 2.323 93 R HA 0.276 4.616 4.340 0.000 0.000 0.198 93 R C 0.104 176.470 176.300 0.110 0.000 0.988 93 R CA -0.175 55.963 56.100 0.063 0.000 1.041 93 R CB -0.249 30.079 30.300 0.046 0.000 0.926 93 R HN 0.544 nan 8.270 nan 0.000 0.476 94 F N 1.013 120.922 119.950 -0.068 0.000 2.578 94 F HA -0.107 4.420 4.527 0.000 0.000 0.381 94 F C 1.141 176.901 175.800 -0.067 0.000 1.069 94 F CA -0.609 57.333 58.000 -0.097 0.000 1.231 94 F CB 0.581 39.500 39.000 -0.134 0.000 1.086 94 F HN 0.129 nan 8.300 nan 0.000 0.564 95 c N 3.075 121.467 118.600 -0.346 0.000 2.994 95 c HA 0.419 4.989 4.570 0.000 0.000 0.284 95 c C 1.638 175.381 174.090 -0.578 0.000 1.404 95 c CA 0.052 56.157 56.329 -0.373 0.000 1.775 95 c CB -0.776 41.640 42.510 -0.157 0.000 2.458 95 c HN 0.988 nan 8.230 nan 0.000 0.593 96 G N 0.176 108.193 108.800 -1.305 0.000 3.141 96 G HA2 0.471 4.431 3.960 0.000 0.000 0.218 96 G HA3 0.471 4.431 3.960 0.000 0.000 0.218 96 G C 0.869 175.400 174.900 -0.615 0.000 1.170 96 G CA 0.778 45.333 45.100 -0.908 0.000 0.769 96 G HN 0.916 nan 8.290 nan 0.000 0.546 97 A N 0.319 122.779 122.820 -0.599 0.000 2.579 97 A HA 0.425 4.745 4.320 0.000 0.000 0.254 97 A C 0.103 177.592 177.584 -0.158 0.000 0.873 97 A CA -0.463 51.431 52.037 -0.240 0.000 1.106 97 A CB 0.128 19.069 19.000 -0.098 0.000 1.222 97 A HN 0.276 nan 8.150 nan 0.000 0.470 98 E N 0.010 120.106 120.200 -0.172 0.000 2.417 98 E HA 0.351 4.701 4.350 0.000 0.000 0.261 98 E C 1.207 177.768 176.600 -0.065 0.000 1.000 98 E CA 0.835 57.172 56.400 -0.105 0.000 0.919 98 E CB 0.376 30.016 29.700 -0.100 0.000 0.955 98 E HN 1.004 nan 8.360 nan 0.000 0.455 99 G N 3.313 112.087 108.800 -0.043 0.000 2.155 99 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 99 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 99 G C 0.093 174.980 174.900 -0.022 0.000 0.983 99 G CA -0.107 44.976 45.100 -0.029 0.000 0.676 99 G HN 0.445 nan 8.290 nan 0.000 0.528 100 L N 0.831 122.041 121.223 -0.021 0.000 2.297 100 L HA 0.341 4.681 4.340 0.000 0.000 0.277 100 L C 1.206 178.077 176.870 0.002 0.000 1.040 100 L CA -0.992 53.842 54.840 -0.010 0.000 0.867 100 L CB 0.854 42.908 42.059 -0.008 0.000 1.244 100 L HN -0.016 nan 8.230 nan 0.000 0.433 101 N N 1.413 120.115 118.700 0.003 0.000 2.272 101 N HA -0.128 4.612 4.740 0.000 0.000 0.185 101 N C 0.570 176.092 175.510 0.018 0.000 1.014 101 N CA 1.125 54.182 53.050 0.012 0.000 0.870 101 N CB 0.150 38.644 38.487 0.011 0.000 0.975 101 N HN 0.565 nan 8.380 nan 0.000 0.433 102 N N 0.559 119.267 118.700 0.013 0.000 2.320 102 N HA 0.091 4.832 4.740 0.000 0.000 0.237 102 N C -0.725 174.787 175.510 0.004 0.000 1.129 102 N CA 0.057 53.113 53.050 0.010 0.000 0.854 102 N CB 1.154 39.643 38.487 0.003 0.000 1.083 102 N HN -0.072 nan 8.380 nan 0.000 0.504 103 V N 2.281 122.208 119.914 0.021 0.000 2.384 103 V HA 0.423 4.544 4.120 0.000 0.000 0.287 103 V C -0.210 175.911 176.094 0.045 0.000 1.020 103 V CA -0.615 61.709 62.300 0.041 0.000 0.850 103 V CB 1.970 33.837 31.823 0.072 0.000 0.987 103 V HN 0.004 nan 8.190 nan 0.000 0.436 104 I N 3.952 124.538 120.570 0.027 0.000 2.509 104 I HA 0.444 4.614 4.170 0.000 0.000 0.293 104 I C 0.459 176.591 176.117 0.024 0.000 1.020 104 I CA -0.374 60.946 61.300 0.033 0.000 1.088 104 I CB 2.249 40.270 38.000 0.036 0.000 1.267 104 I HN 0.686 nan 8.210 nan 0.000 0.430 105 T N 5.100 119.668 114.554 0.024 0.000 2.806 105 T HA 0.780 5.130 4.350 0.000 0.000 0.290 105 T C -0.353 174.321 174.700 -0.043 0.000 0.966 105 T CA -0.638 61.448 62.100 -0.024 0.000 1.060 105 T CB 1.167 70.020 68.868 -0.025 0.000 0.927 105 T HN 0.382 nan 8.240 nan 0.000 0.485 106 L N 2.299 123.470 121.223 -0.088 0.000 2.408 106 L HA 0.618 4.958 4.340 0.000 0.000 0.268 106 L C 0.210 177.003 176.870 -0.128 0.000 0.986 106 L CA -1.027 53.752 54.840 -0.101 0.000 0.820 106 L CB 2.372 44.345 42.059 -0.145 0.000 1.303 106 L HN 0.767 nan 8.230 nan 0.000 0.411 107 S N 0.166 115.824 115.700 -0.069 0.000 2.608 107 S HA 0.351 4.821 4.470 0.000 0.000 0.291 107 S C 0.372 174.951 174.600 -0.034 0.000 1.146 107 S CA -0.215 57.983 58.200 -0.003 0.000 1.043 107 S CB 1.709 64.999 63.200 0.151 0.000 1.037 107 S HN 0.685 nan 8.310 nan 0.000 0.520 108 T N 3.079 117.632 114.554 -0.001 0.000 3.085 108 T HA 0.149 4.499 4.350 0.000 0.000 0.264 108 T C 1.244 175.949 174.700 0.009 0.000 1.019 108 T CA 0.065 62.141 62.100 -0.040 0.000 0.910 108 T CB -0.717 68.157 68.868 0.010 0.000 1.059 108 T HN 0.650 nan 8.240 nan 0.000 0.542 109 F N 2.613 122.539 119.950 -0.040 0.000 2.225 109 F HA -0.066 4.461 4.527 0.000 0.000 0.302 109 F C 1.545 177.345 175.800 -0.000 0.000 1.068 109 F CA 1.304 59.294 58.000 -0.016 0.000 1.327 109 F CB -0.236 38.752 39.000 -0.020 0.000 1.043 109 F HN 0.227 nan 8.300 nan 0.000 0.506 110 R N -0.119 119.908 120.500 -0.788 0.000 2.629 110 R HA 0.334 4.674 4.340 0.000 0.000 0.408 110 R C -0.607 175.517 176.300 -0.293 0.000 1.057 110 R CA -0.265 55.491 56.100 -0.573 0.000 1.119 110 R CB -0.579 29.218 30.300 -0.840 0.000 1.403 110 R HN 0.168 nan 8.270 nan 0.000 0.576 111 N N 0.858 119.449 118.700 -0.181 0.000 2.664 111 N HA 0.141 4.881 4.740 0.000 0.000 0.287 111 N C 0.073 175.609 175.510 0.044 0.000 1.869 111 N CA 0.094 53.112 53.050 -0.052 0.000 0.832 111 N CB 1.757 40.216 38.487 -0.047 0.000 1.293 111 N HN 0.282 nan 8.380 nan 0.000 0.498 112 A N 0.929 123.768 122.820 0.031 0.000 2.076 112 A HA -0.189 4.131 4.320 0.000 0.000 0.220 112 A C 2.064 179.699 177.584 0.085 0.000 1.160 112 A CA 1.233 53.308 52.037 0.062 0.000 0.653 112 A CB -0.116 18.905 19.000 0.035 0.000 0.801 112 A HN 0.455 nan 8.150 nan 0.000 0.455 113 E N -0.419 119.834 120.200 0.089 0.000 2.265 113 E HA -0.228 4.122 4.350 0.000 0.000 0.196 113 E C 1.679 178.363 176.600 0.140 0.000 0.996 113 E CA 1.255 57.710 56.400 0.091 0.000 0.832 113 E CB -0.802 28.949 29.700 0.085 0.000 0.756 113 E HN 0.607 nan 8.360 nan 0.000 0.491 114 F N 2.246 122.233 119.950 0.062 0.000 2.069 114 F HA -0.123 4.404 4.527 0.000 0.000 0.298 114 F C 2.200 178.064 175.800 0.106 0.000 1.113 114 F CA 1.497 59.555 58.000 0.097 0.000 1.214 114 F CB -0.361 38.617 39.000 -0.036 0.000 0.978 114 F HN -0.081 nan 8.300 nan 0.000 0.474 115 L N -0.008 121.190 121.223 -0.040 0.000 2.079 115 L HA -0.243 4.097 4.340 0.000 0.000 0.210 115 L C 2.639 179.428 176.870 -0.136 0.000 1.081 115 L CA 1.145 55.900 54.840 -0.142 0.000 0.752 115 L CB -0.938 41.130 42.059 0.014 0.000 0.896 115 L HN 0.270 nan 8.230 nan 0.000 0.433 116 Q N -0.024 119.736 119.800 -0.067 0.000 2.016 116 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 116 Q C 2.500 178.446 176.000 -0.090 0.000 0.978 116 Q CA 1.744 57.511 55.803 -0.060 0.000 0.833 116 Q CB -0.470 28.253 28.738 -0.025 0.000 0.895 116 Q HN 0.512 nan 8.270 nan 0.000 0.427 117 A N -0.031 122.740 122.820 -0.082 0.000 1.940 117 A HA -0.180 4.140 4.320 0.000 0.000 0.219 117 A C 1.590 179.012 177.584 -0.270 0.000 1.176 117 A CA 1.302 53.264 52.037 -0.124 0.000 0.631 117 A CB -0.746 18.236 19.000 -0.029 0.000 0.814 117 A HN 0.381 nan 8.150 nan 0.000 0.446 118 Y N -0.605 119.481 120.300 -0.357 0.000 2.466 118 Y HA 0.335 4.885 4.550 0.000 0.000 0.272 118 Y C 1.618 177.360 175.900 -0.263 0.000 1.169 118 Y CA 0.255 58.134 58.100 -0.367 0.000 1.285 118 Y CB 0.025 38.063 38.460 -0.702 0.000 1.078 118 Y HN 0.444 nan 8.280 nan 0.000 0.523 119 G N 1.032 109.755 108.800 -0.128 0.000 2.350 119 G HA2 -0.230 3.730 3.960 0.000 0.000 0.298 119 G HA3 -0.230 3.730 3.960 0.000 0.000 0.298 119 G C 0.338 175.187 174.900 -0.085 0.000 1.037 119 G CA 0.700 45.741 45.100 -0.099 0.000 1.074 119 G HN 0.688 nan 8.290 nan 0.000 0.511 120 V N -3.938 115.919 119.914 -0.095 0.000 3.329 120 V HA 0.782 4.903 4.120 0.000 0.000 0.317 120 V C 0.999 177.055 176.094 -0.064 0.000 1.495 120 V CA 0.605 62.858 62.300 -0.079 0.000 1.105 120 V CB 0.145 31.921 31.823 -0.079 0.000 0.985 120 V HN 1.751 nan 8.190 nan 0.000 0.475 121 A N 2.444 125.228 122.820 -0.060 0.000 2.395 121 A HA 0.635 4.955 4.320 0.000 0.000 0.286 121 A C 0.228 177.787 177.584 -0.041 0.000 1.193 121 A CA -0.295 51.718 52.037 -0.039 0.000 0.852 121 A CB -0.250 18.731 19.000 -0.031 0.000 1.118 121 A HN 0.356 nan 8.150 nan 0.000 0.524 122 I N 2.613 123.157 120.570 -0.043 0.000 2.662 122 I HA 0.014 4.184 4.170 0.000 0.000 0.285 122 I C 1.317 177.416 176.117 -0.031 0.000 1.161 122 I CA 0.586 61.858 61.300 -0.047 0.000 1.415 122 I CB 0.338 38.302 38.000 -0.060 0.000 1.385 122 I HN 0.730 nan 8.210 nan 0.000 0.552 123 A N 5.395 128.198 122.820 -0.028 0.000 2.308 123 A HA 0.180 4.500 4.320 0.000 0.000 0.217 123 A C 0.286 177.864 177.584 -0.010 0.000 1.216 123 A CA 0.287 52.313 52.037 -0.018 0.000 0.864 123 A CB -0.193 18.795 19.000 -0.020 0.000 0.902 123 A HN 0.815 nan 8.150 nan 0.000 0.499 124 D N -4.202 116.193 120.400 -0.008 0.000 2.768 124 D HA 0.502 5.142 4.640 0.000 0.000 0.327 124 D C 0.322 176.630 176.300 0.013 0.000 1.302 124 D CA 0.120 54.122 54.000 0.004 0.000 0.897 124 D CB -0.033 40.771 40.800 0.006 0.000 1.420 124 D HN 1.174 nan 8.370 nan 0.000 0.494 125 G N -0.491 108.326 108.800 0.028 0.000 2.782 125 G HA2 -0.091 3.869 3.960 0.000 0.000 0.228 125 G HA3 -0.091 3.869 3.960 0.000 0.000 0.228 125 G C -1.654 173.275 174.900 0.048 0.000 1.372 125 G CA -0.186 44.944 45.100 0.051 0.000 0.862 125 G HN 0.698 nan 8.290 nan 0.000 0.547 126 P HA 0.050 nan 4.420 nan 0.000 0.226 126 P C 1.465 178.780 177.300 0.026 0.000 1.153 126 P CA 0.929 64.069 63.100 0.068 0.000 0.777 126 P CB 0.080 31.852 31.700 0.121 0.000 0.794 127 L N -0.384 120.832 121.223 -0.011 0.000 2.653 127 L HA 0.212 4.552 4.340 0.000 0.000 0.231 127 L C 1.230 178.067 176.870 -0.055 0.000 1.153 127 L CA -0.112 54.678 54.840 -0.083 0.000 0.933 127 L CB -1.083 40.842 42.059 -0.225 0.000 1.175 127 L HN -0.094 nan 8.230 nan 0.000 0.473 128 K N 0.435 120.822 120.400 -0.022 0.000 2.489 128 K HA 0.241 4.561 4.320 0.000 0.000 0.278 128 K C 1.263 177.856 176.600 -0.011 0.000 1.000 128 K CA 1.073 57.351 56.287 -0.015 0.000 1.012 128 K CB 0.170 32.669 32.500 -0.001 0.000 0.903 128 K HN 0.289 nan 8.250 nan 0.000 0.485 129 G N 2.870 111.665 108.800 -0.008 0.000 2.234 129 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 129 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 129 G C 0.026 174.928 174.900 0.002 0.000 0.997 129 G CA 0.127 45.229 45.100 0.004 0.000 0.623 129 G HN 0.486 nan 8.290 nan 0.000 0.514 130 L N 0.788 122.000 121.223 -0.018 0.000 2.400 130 L HA 0.806 5.146 4.340 0.000 0.000 0.264 130 L C 0.991 177.846 176.870 -0.026 0.000 1.061 130 L CA -0.588 54.237 54.840 -0.025 0.000 0.799 130 L CB 1.403 43.427 42.059 -0.058 0.000 1.240 130 L HN 0.305 nan 8.230 nan 0.000 0.461 131 A N 0.446 123.256 122.820 -0.017 0.000 2.293 131 A HA 0.740 5.060 4.320 0.000 0.000 0.302 131 A C -0.046 177.507 177.584 -0.052 0.000 1.119 131 A CA -0.293 51.735 52.037 -0.015 0.000 0.823 131 A CB 0.981 19.997 19.000 0.028 0.000 1.097 131 A HN 0.760 nan 8.150 nan 0.000 0.491 132 A N 0.825 123.606 122.820 -0.066 0.000 2.259 132 A HA 0.622 4.942 4.320 0.000 0.000 0.278 132 A C 0.519 178.036 177.584 -0.111 0.000 1.107 132 A CA -0.468 51.514 52.037 -0.092 0.000 0.828 132 A CB 0.122 19.069 19.000 -0.088 0.000 1.111 132 A HN 0.866 nan 8.150 nan 0.000 0.498 133 R N -0.240 120.178 120.500 -0.138 0.000 2.216 133 R HA 0.565 4.905 4.340 0.000 0.000 0.332 133 R C -0.427 175.749 176.300 -0.208 0.000 1.056 133 R CA 1.062 57.029 56.100 -0.222 0.000 0.901 133 R CB -0.071 30.102 30.300 -0.211 0.000 1.039 133 R HN 1.104 nan 8.270 nan 0.000 0.456 134 A N 2.823 125.497 122.820 -0.244 0.000 2.610 134 A HA 0.673 4.993 4.320 0.000 0.000 0.291 134 A C -1.699 175.793 177.584 -0.152 0.000 1.086 134 A CA -0.704 51.239 52.037 -0.156 0.000 0.677 134 A CB 1.752 20.703 19.000 -0.082 0.000 1.278 134 A HN 0.415 nan 8.150 nan 0.000 0.414 135 V N 0.393 120.290 119.914 -0.029 0.000 2.638 135 V HA 0.663 4.783 4.120 0.000 0.000 0.306 135 V C -0.906 175.297 176.094 0.182 0.000 1.052 135 V CA -0.507 61.837 62.300 0.074 0.000 0.885 135 V CB 1.764 33.693 31.823 0.175 0.000 0.999 135 V HN 0.831 nan 8.190 nan 0.000 0.424 136 V N 4.943 124.971 119.914 0.190 0.000 2.525 136 V HA 0.506 4.626 4.120 0.000 0.000 0.299 136 V C -0.517 175.719 176.094 0.237 0.000 1.034 136 V CA -0.618 61.821 62.300 0.232 0.000 0.863 136 V CB 2.109 34.080 31.823 0.247 0.000 0.999 136 V HN 0.600 nan 8.190 nan 0.000 0.423 137 V N 6.284 126.359 119.914 0.268 0.000 2.398 137 V HA 0.575 4.695 4.120 0.000 0.000 0.286 137 V C -0.215 175.993 176.094 0.190 0.000 1.026 137 V CA -0.392 62.031 62.300 0.206 0.000 0.868 137 V CB 1.681 33.615 31.823 0.186 0.000 0.982 137 V HN 0.692 nan 8.190 nan 0.000 0.443 138 I N 4.217 124.884 120.570 0.161 0.000 2.509 138 I HA 0.437 4.607 4.170 0.000 0.000 0.293 138 I C -0.305 175.880 176.117 0.112 0.000 1.020 138 I CA -0.703 60.689 61.300 0.152 0.000 1.088 138 I CB 2.158 40.272 38.000 0.189 0.000 1.267 138 I HN 0.739 nan 8.210 nan 0.000 0.430 139 D N 3.754 124.211 120.400 0.096 0.000 2.478 139 D HA 0.092 4.732 4.640 0.000 0.000 0.269 139 D C 0.732 177.073 176.300 0.069 0.000 1.232 139 D CA -0.295 53.748 54.000 0.073 0.000 1.059 139 D CB 0.663 41.500 40.800 0.062 0.000 1.104 139 D HN 0.412 nan 8.370 nan 0.000 0.566 140 E N -1.078 119.155 120.200 0.056 0.000 2.273 140 E HA -0.150 4.200 4.350 0.000 0.000 0.198 140 E C 0.296 176.926 176.600 0.050 0.000 1.002 140 E CA 1.184 57.615 56.400 0.052 0.000 0.828 140 E CB -0.428 29.296 29.700 0.040 0.000 0.747 140 E HN 0.490 nan 8.360 nan 0.000 0.491 141 N N 0.838 119.567 118.700 0.048 0.000 2.453 141 N HA 0.034 4.774 4.740 0.000 0.000 0.270 141 N C -0.942 174.597 175.510 0.049 0.000 1.195 141 N CA -0.143 52.932 53.050 0.042 0.000 0.902 141 N CB 0.653 39.160 38.487 0.034 0.000 1.186 141 N HN -0.075 nan 8.380 nan 0.000 0.510 142 D N 0.771 121.209 120.400 0.064 0.000 2.782 142 D HA -0.185 4.455 4.640 0.000 0.000 0.231 142 D C -0.665 175.682 176.300 0.079 0.000 1.163 142 D CA 1.115 55.162 54.000 0.079 0.000 0.680 142 D CB -0.843 39.995 40.800 0.063 0.000 1.062 142 D HN 0.462 nan 8.370 nan 0.000 0.425 143 N N -0.316 118.429 118.700 0.074 0.000 2.443 143 N HA 0.307 5.047 4.740 0.000 0.000 0.295 143 N C 0.074 175.637 175.510 0.089 0.000 1.076 143 N CA -0.452 52.639 53.050 0.068 0.000 0.919 143 N CB 1.808 40.326 38.487 0.052 0.000 1.176 143 N HN -0.176 nan 8.380 nan 0.000 0.487 144 V N 3.440 123.406 119.914 0.087 0.000 2.455 144 V HA 0.108 4.228 4.120 0.000 0.000 0.273 144 V C 1.606 177.759 176.094 0.098 0.000 1.045 144 V CA -0.307 62.057 62.300 0.108 0.000 0.976 144 V CB 0.565 32.442 31.823 0.090 0.000 0.993 144 V HN 0.602 nan 8.190 nan 0.000 0.475 145 I N 1.879 122.529 120.570 0.134 0.000 4.139 145 I HA 0.457 4.627 4.170 0.000 0.000 0.335 145 I C -0.167 176.091 176.117 0.235 0.000 1.327 145 I CA 0.505 61.891 61.300 0.144 0.000 1.112 145 I CB 0.173 38.251 38.000 0.130 0.000 1.058 145 I HN 0.493 nan 8.210 nan 0.000 0.396 146 F N 1.735 121.718 119.950 0.055 0.000 2.708 146 F HA 0.571 5.098 4.527 0.000 0.000 0.309 146 F C -1.369 174.470 175.800 0.066 0.000 1.120 146 F CA -0.362 57.671 58.000 0.055 0.000 0.978 146 F CB 1.510 40.544 39.000 0.056 0.000 1.283 146 F HN 0.142 nan 8.300 nan 0.000 0.439 147 S N 4.308 119.769 115.700 -0.397 0.000 2.537 147 S HA 0.685 5.155 4.470 0.000 0.000 0.271 147 S C -1.754 172.674 174.600 -0.287 0.000 1.148 147 S CA -0.725 57.405 58.200 -0.117 0.000 0.868 147 S CB 2.148 65.303 63.200 -0.074 0.000 1.115 147 S HN 0.968 nan 8.310 nan 0.000 0.461 148 Q N 1.471 121.260 119.800 -0.018 0.000 2.313 148 Q HA 0.504 4.844 4.340 0.000 0.000 0.255 148 Q C -2.373 173.619 176.000 -0.014 0.000 0.944 148 Q CA -0.746 55.050 55.803 -0.011 0.000 0.881 148 Q CB 1.624 30.464 28.738 0.171 0.000 1.375 148 Q HN 0.803 nan 8.270 nan 0.000 0.422 149 L N 4.981 126.178 121.223 -0.044 0.000 2.255 149 L HA 0.436 4.776 4.340 0.000 0.000 0.289 149 L C -1.149 175.692 176.870 -0.049 0.000 1.046 149 L CA -0.291 54.517 54.840 -0.055 0.000 0.816 149 L CB 1.474 43.496 42.059 -0.060 0.000 1.197 149 L HN 0.505 nan 8.230 nan 0.000 0.427 150 V N 5.604 125.480 119.914 -0.063 0.000 2.485 150 V HA -0.023 4.097 4.120 0.000 0.000 0.287 150 V C 1.332 177.410 176.094 -0.026 0.000 1.022 150 V CA 0.292 62.563 62.300 -0.049 0.000 1.067 150 V CB 0.604 32.378 31.823 -0.082 0.000 0.967 150 V HN 0.909 nan 8.190 nan 0.000 0.479 151 D N 3.648 124.052 120.400 0.005 0.000 2.133 151 D HA -0.178 4.462 4.640 0.000 0.000 0.195 151 D C 1.028 177.383 176.300 0.091 0.000 0.997 151 D CA 1.457 55.485 54.000 0.047 0.000 0.840 151 D CB 0.321 41.179 40.800 0.097 0.000 0.947 151 D HN 0.690 nan 8.370 nan 0.000 0.452 152 E N -0.367 119.885 120.200 0.086 0.000 2.113 152 E HA 0.205 4.555 4.350 0.000 0.000 0.273 152 E C 0.830 177.479 176.600 0.082 0.000 0.924 152 E CA -0.290 56.181 56.400 0.119 0.000 0.764 152 E CB 0.471 30.232 29.700 0.101 0.000 1.104 152 E HN 0.208 nan 8.360 nan 0.000 0.406 153 I N 2.701 123.335 120.570 0.107 0.000 2.236 153 I HA -0.331 3.839 4.170 0.000 0.000 0.249 153 I C 1.673 177.830 176.117 0.066 0.000 1.102 153 I CA 2.094 63.423 61.300 0.049 0.000 1.365 153 I CB -0.143 37.851 38.000 -0.010 0.000 1.051 153 I HN 0.680 nan 8.210 nan 0.000 0.420 154 T N -3.428 111.224 114.554 0.163 0.000 3.148 154 T HA 0.031 4.381 4.350 0.000 0.000 0.253 154 T C 0.829 175.578 174.700 0.081 0.000 1.134 154 T CA 0.100 62.288 62.100 0.147 0.000 1.051 154 T CB -0.428 68.561 68.868 0.202 0.000 0.959 154 T HN 0.069 nan 8.240 nan 0.000 0.525 155 T N 2.623 117.206 114.554 0.047 0.000 2.918 155 T HA 0.407 4.757 4.350 0.000 0.000 0.283 155 T C -0.153 174.522 174.700 -0.042 0.000 1.001 155 T CA -0.692 61.413 62.100 0.010 0.000 1.041 155 T CB 1.328 70.201 68.868 0.007 0.000 1.028 155 T HN 0.198 nan 8.240 nan 0.000 0.511 156 E N 2.615 122.775 120.200 -0.065 0.000 2.248 156 E HA 0.372 4.722 4.350 0.000 0.000 0.272 156 E C -2.014 174.484 176.600 -0.170 0.000 1.008 156 E CA -2.127 54.190 56.400 -0.139 0.000 0.856 156 E CB 0.670 30.307 29.700 -0.106 0.000 1.120 156 E HN 0.393 nan 8.360 nan 0.000 0.397 157 P HA 0.138 nan 4.420 nan 0.000 0.274 157 P C -0.502 176.755 177.300 -0.071 0.000 1.256 157 P CA -0.437 62.581 63.100 -0.138 0.000 0.795 157 P CB 0.646 32.233 31.700 -0.187 0.000 1.038 158 D N -0.270 120.148 120.400 0.029 0.000 2.414 158 D HA 0.028 4.669 4.640 0.000 0.000 0.242 158 D C 1.339 177.730 176.300 0.153 0.000 1.129 158 D CA 0.176 54.182 54.000 0.010 0.000 0.885 158 D CB 0.044 40.886 40.800 0.070 0.000 1.198 158 D HN 0.382 nan 8.370 nan 0.000 0.437 159 Y N 0.360 120.761 120.300 0.167 0.000 2.256 159 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 159 Y C 2.360 178.199 175.900 -0.102 0.000 1.155 159 Y CA 0.773 58.913 58.100 0.066 0.000 1.203 159 Y CB 0.152 38.623 38.460 0.019 0.000 0.980 159 Y HN 0.525 nan 8.280 nan 0.000 0.530 160 E N 0.905 121.151 120.200 0.077 0.000 2.130 160 E HA -0.297 4.053 4.350 0.000 0.000 0.196 160 E C 2.295 178.717 176.600 -0.296 0.000 0.998 160 E CA 1.069 57.424 56.400 -0.075 0.000 0.806 160 E CB -0.163 29.519 29.700 -0.029 0.000 0.738 160 E HN 0.471 nan 8.360 nan 0.000 0.459 161 A N 1.396 124.030 122.820 -0.310 0.000 1.883 161 A HA -0.144 4.176 4.320 0.000 0.000 0.217 161 A C 2.450 179.784 177.584 -0.416 0.000 1.186 161 A CA 2.056 53.721 52.037 -0.619 0.000 0.624 161 A CB -0.880 18.118 19.000 -0.004 0.000 0.822 161 A HN 0.435 nan 8.150 nan 0.000 0.444 162 A N -0.827 121.693 122.820 -0.500 0.000 2.076 162 A HA 0.043 4.363 4.320 0.000 0.000 0.220 162 A C 1.838 179.188 177.584 -0.389 0.000 1.160 162 A CA 1.424 53.024 52.037 -0.728 0.000 0.653 162 A CB -0.458 17.710 19.000 -1.388 0.000 0.801 162 A HN 0.495 nan 8.150 nan 0.000 0.455 163 L N -0.834 120.199 121.223 -0.316 0.000 2.640 163 L HA 0.253 4.593 4.340 0.000 0.000 0.230 163 L C 1.166 177.930 176.870 -0.177 0.000 1.123 163 L CA -0.168 54.546 54.840 -0.211 0.000 0.900 163 L CB -0.139 41.820 42.059 -0.167 0.000 1.146 163 L HN 0.309 nan 8.230 nan 0.000 0.484 164 A N 1.181 123.857 122.820 -0.240 0.000 2.532 164 A HA 0.276 4.596 4.320 0.000 0.000 0.269 164 A C 1.031 178.580 177.584 -0.058 0.000 1.079 164 A CA 0.065 52.003 52.037 -0.164 0.000 0.800 164 A CB -0.616 18.271 19.000 -0.187 0.000 1.000 164 A HN 0.103 nan 8.150 nan 0.000 0.522 165 V N 0.000 119.896 119.914 -0.031 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 165 V CB 0.000 31.835 31.823 0.020 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556