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 1nb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.885 175.900 -0.026 0.000 1.272 1 Y CA 0.000 58.066 58.100 -0.057 0.000 1.940 1 Y CB 0.000 38.397 38.460 -0.104 0.000 1.050 2 P HA 0.228 nan 4.420 nan 0.000 0.270 2 P C -1.770 175.641 177.300 0.185 0.000 1.223 2 P CA -1.040 62.118 63.100 0.097 0.000 0.785 2 P CB 0.778 32.486 31.700 0.014 0.000 0.923 3 P HA -0.049 nan 4.420 nan 0.000 0.221 3 P C -0.108 177.284 177.300 0.154 0.000 1.150 3 P CA 1.029 64.177 63.100 0.081 0.000 0.800 3 P CB 0.446 32.141 31.700 -0.009 0.000 0.787 4 S N -0.341 115.352 115.700 -0.011 0.000 2.689 4 S HA 0.718 5.178 4.470 -0.017 0.000 0.306 4 S C -0.335 173.846 174.600 -0.698 0.000 1.104 4 S CA -0.350 57.675 58.200 -0.291 0.000 0.973 4 S CB 1.356 64.433 63.200 -0.205 0.000 1.121 4 S HN -0.050 nan 8.310 nan 0.000 0.523 5 M N 2.971 122.011 119.600 -0.933 0.000 2.431 5 M HA 0.289 4.759 4.480 -0.017 0.000 0.213 5 M C -2.713 173.228 176.300 -0.600 0.000 0.955 5 M CA -0.710 54.032 55.300 -0.931 0.000 0.844 5 M CB 1.314 32.987 32.600 -1.545 0.000 2.440 5 M HN 0.582 nan 8.290 nan 0.000 0.434 6 D N 2.881 123.057 120.400 -0.374 0.000 2.454 6 D HA 0.284 4.914 4.640 -0.017 0.000 0.247 6 D C 0.305 176.566 176.300 -0.065 0.000 1.129 6 D CA -0.042 53.859 54.000 -0.166 0.000 0.877 6 D CB 0.751 41.489 40.800 -0.103 0.000 1.082 6 D HN 0.819 nan 8.370 nan 0.000 0.537 7 W N 2.597 123.906 121.300 0.015 0.000 2.374 7 W HA -0.103 4.548 4.660 -0.014 0.000 0.288 7 W C 2.184 178.800 176.519 0.160 0.000 1.218 7 W CA 0.257 57.666 57.345 0.106 0.000 1.245 7 W CB 0.375 29.901 29.460 0.111 0.000 1.126 7 W HN 0.310 nan 8.180 nan 0.000 0.545 8 R N 0.144 120.833 120.500 0.317 0.000 2.148 8 R HA -0.062 4.268 4.340 -0.017 0.000 0.227 8 R C 1.107 177.463 176.300 0.094 0.000 1.103 8 R CA 0.765 56.971 56.100 0.178 0.000 0.983 8 R CB -0.376 29.954 30.300 0.051 0.000 0.874 8 R HN 0.052 nan 8.270 nan 0.000 0.451 9 K N 1.530 121.971 120.400 0.069 0.000 3.165 9 K HA 0.080 4.390 4.320 -0.017 0.000 0.270 9 K C 0.688 177.309 176.600 0.036 0.000 1.111 9 K CA -0.320 55.977 56.287 0.015 0.000 1.216 9 K CB 0.609 33.093 32.500 -0.026 0.000 1.229 9 K HN 0.204 nan 8.250 nan 0.000 0.435 10 G N 1.325 110.079 108.800 -0.077 0.000 2.679 10 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.202 10 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.202 10 G C -0.047 174.462 174.900 -0.652 0.000 1.566 10 G CA -0.287 44.483 45.100 -0.551 0.000 1.074 10 G HN 0.302 nan 8.290 nan 0.000 0.564 11 N N -0.165 117.975 118.700 -0.934 0.000 3.105 11 N HA 0.354 5.084 4.740 -0.017 0.000 0.256 11 N C -0.488 174.738 175.510 -0.473 0.000 1.174 11 N CA -0.415 52.354 53.050 -0.468 0.000 1.030 11 N CB -0.255 38.072 38.487 -0.267 0.000 1.305 11 N HN 0.309 nan 8.380 nan 0.000 0.509 12 F N 0.209 120.210 119.950 0.085 0.000 2.746 12 F HA 0.314 4.831 4.527 -0.017 0.000 0.320 12 F C 0.087 175.901 175.800 0.022 0.000 1.097 12 F CA -0.472 57.554 58.000 0.042 0.000 1.195 12 F CB 0.993 40.034 39.000 0.068 0.000 1.056 12 F HN 0.043 nan 8.300 nan 0.000 0.562 13 V N 1.192 121.220 119.914 0.190 0.000 2.444 13 V HA 0.288 4.398 4.120 -0.017 0.000 0.294 13 V C 0.055 176.227 176.094 0.131 0.000 1.022 13 V CA -1.141 61.260 62.300 0.169 0.000 0.850 13 V CB 1.659 33.623 31.823 0.234 0.000 0.992 13 V HN 0.201 nan 8.190 nan 0.000 0.426 14 S N 5.591 121.350 115.700 0.099 0.000 2.592 14 S HA 0.531 4.991 4.470 -0.017 0.000 0.271 14 S C -2.488 172.166 174.600 0.090 0.000 1.326 14 S CA -1.147 57.097 58.200 0.073 0.000 1.024 14 S CB 0.816 64.039 63.200 0.037 0.000 0.921 14 S HN 0.526 nan 8.310 nan 0.000 0.527 15 P HA 0.018 nan 4.420 nan 0.000 0.268 15 P C -0.462 176.875 177.300 0.062 0.000 1.189 15 P CA -0.135 63.017 63.100 0.088 0.000 0.771 15 P CB 0.263 32.005 31.700 0.071 0.000 0.822 16 V N 3.281 123.225 119.914 0.050 0.000 2.881 16 V HA 0.245 4.355 4.120 -0.017 0.000 0.303 16 V C 0.668 176.774 176.094 0.020 0.000 1.070 16 V CA 0.638 62.923 62.300 -0.026 0.000 1.074 16 V CB 0.402 32.197 31.823 -0.047 0.000 1.012 16 V HN 0.669 nan 8.190 nan 0.000 0.482 17 K N 2.713 123.114 120.400 0.002 0.000 2.597 17 K HA 0.451 4.761 4.320 -0.017 0.000 0.282 17 K C -1.630 174.886 176.600 -0.139 0.000 0.975 17 K CA -0.948 55.347 56.287 0.013 0.000 0.867 17 K CB 1.947 34.516 32.500 0.114 0.000 1.465 17 K HN 0.622 nan 8.250 nan 0.000 0.417 18 N N 0.274 118.877 118.700 -0.163 0.000 2.404 18 N HA 0.090 4.820 4.740 -0.017 0.000 0.297 18 N C -0.095 175.101 175.510 -0.524 0.000 1.163 18 N CA -0.740 52.121 53.050 -0.315 0.000 0.864 18 N CB 1.789 40.222 38.487 -0.091 0.000 1.247 18 N HN 0.764 nan 8.380 nan 0.000 0.510 19 Q N -0.064 119.350 119.800 -0.642 0.000 2.320 19 Q HA 0.264 4.594 4.340 -0.017 0.000 0.201 19 Q C 0.988 176.984 176.000 -0.006 0.000 0.910 19 Q CA -0.185 55.312 55.803 -0.510 0.000 0.946 19 Q CB -0.130 28.278 28.738 -0.551 0.000 1.062 19 Q HN 0.851 nan 8.270 nan 0.000 0.503 20 G N 2.072 110.849 108.800 -0.038 0.000 2.581 20 G HA2 -0.404 3.546 3.960 -0.017 0.000 0.291 20 G HA3 -0.404 3.546 3.960 -0.017 0.000 0.291 20 G C 0.566 175.418 174.900 -0.079 0.000 1.277 20 G CA 0.400 45.485 45.100 -0.026 0.000 0.959 20 G HN 0.547 nan 8.290 nan 0.000 0.554 21 S N -1.245 114.421 115.700 -0.057 0.000 2.631 21 S HA 0.273 4.733 4.470 -0.017 0.000 0.217 21 S C 1.046 175.626 174.600 -0.033 0.000 0.958 21 S CA 0.710 58.866 58.200 -0.073 0.000 0.920 21 S CB -0.255 62.905 63.200 -0.066 0.000 0.776 21 S HN 1.319 nan 8.310 nan 0.000 0.517 22 c N 2.972 121.579 118.600 0.012 0.000 2.369 22 c HA 0.703 5.263 4.570 -0.017 0.000 0.358 22 c C 1.365 175.505 174.090 0.083 0.000 1.274 22 c CA -0.735 55.630 56.329 0.059 0.000 1.935 22 c CB -0.591 41.985 42.510 0.109 0.000 2.431 22 c HN 0.534 nan 8.230 nan 0.000 0.545 23 G N 4.565 113.424 108.800 0.099 0.000 3.197 23 G HA2 0.278 4.228 3.960 -0.017 0.000 0.257 23 G HA3 0.278 4.228 3.960 -0.017 0.000 0.257 23 G C 0.727 175.763 174.900 0.226 0.000 0.835 23 G CA 0.334 45.520 45.100 0.143 0.000 2.001 23 G HN 1.193 nan 8.290 nan 0.000 0.625 24 S N -0.960 114.842 115.700 0.170 0.000 2.526 24 S HA 0.037 4.497 4.470 -0.017 0.000 0.245 24 S C 1.850 176.528 174.600 0.130 0.000 1.103 24 S CA 0.005 58.240 58.200 0.058 0.000 1.095 24 S CB -0.810 62.464 63.200 0.122 0.000 0.826 24 S HN 0.631 nan 8.310 nan 0.000 0.468 25 C N -0.492 118.913 119.300 0.175 0.000 2.453 25 C HA 0.022 4.472 4.460 -0.017 0.000 0.277 25 C C 2.407 177.452 174.990 0.093 0.000 1.262 25 C CA 0.601 59.697 59.018 0.131 0.000 1.718 25 C CB -2.193 25.661 27.740 0.191 0.000 2.031 25 C HN 0.954 nan 8.230 nan 0.000 0.480 26 W N 3.853 125.133 121.300 -0.033 0.000 2.331 26 W HA -0.181 4.468 4.660 -0.019 0.000 0.291 26 W C 2.257 178.688 176.519 -0.146 0.000 1.214 26 W CA 2.896 60.169 57.345 -0.119 0.000 1.228 26 W CB -1.211 28.179 29.460 -0.116 0.000 1.135 26 W HN 0.495 nan 8.180 nan 0.000 0.537 27 T N -2.561 111.463 114.554 -0.883 0.000 2.942 27 T HA -0.135 4.205 4.350 -0.017 0.000 0.265 27 T C 1.623 175.967 174.700 -0.595 0.000 1.062 27 T CA 1.191 62.700 62.100 -0.985 0.000 1.139 27 T CB -0.974 67.210 68.868 -1.140 0.000 0.883 27 T HN 0.148 nan 8.240 nan 0.000 0.468 28 F N 1.603 121.304 119.950 -0.414 0.000 2.367 28 F HA 0.209 4.727 4.527 -0.014 0.000 0.298 28 F C 3.056 178.701 175.800 -0.258 0.000 1.094 28 F CA 0.676 58.487 58.000 -0.314 0.000 1.409 28 F CB -0.681 38.149 39.000 -0.283 0.000 1.064 28 F HN 0.244 nan 8.300 nan 0.000 0.528 29 S N -0.542 115.097 115.700 -0.102 0.000 2.345 29 S HA -0.176 4.284 4.470 -0.017 0.000 0.220 29 S C 2.215 176.723 174.600 -0.152 0.000 1.031 29 S CA 2.104 60.221 58.200 -0.138 0.000 0.996 29 S CB -0.558 62.554 63.200 -0.147 0.000 0.882 29 S HN 0.347 nan 8.310 nan 0.000 0.445 30 T N 1.767 116.168 114.554 -0.255 0.000 2.622 30 T HA -0.137 4.203 4.350 -0.017 0.000 0.266 30 T C 2.172 176.770 174.700 -0.169 0.000 1.047 30 T CA 2.306 64.186 62.100 -0.366 0.000 1.159 30 T CB -1.213 67.395 68.868 -0.434 0.000 0.863 30 T HN 0.841 nan 8.240 nan 0.000 0.422 31 T N 0.199 114.609 114.554 -0.241 0.000 2.788 31 T HA -0.036 4.304 4.350 -0.017 0.000 0.268 31 T C 2.214 176.855 174.700 -0.097 0.000 1.044 31 T CA 1.467 63.449 62.100 -0.197 0.000 1.139 31 T CB -1.067 67.596 68.868 -0.342 0.000 0.867 31 T HN 0.409 nan 8.240 nan 0.000 0.454 32 G N 1.452 110.203 108.800 -0.082 0.000 2.421 32 G HA2 0.070 4.021 3.960 -0.017 0.000 0.216 32 G HA3 0.070 4.021 3.960 -0.017 0.000 0.216 32 G C 1.957 176.865 174.900 0.014 0.000 1.171 32 G CA 0.928 46.011 45.100 -0.028 0.000 0.775 32 G HN 0.734 nan 8.290 nan 0.000 0.543 33 A N 0.545 123.412 122.820 0.078 0.000 1.873 33 A HA -0.037 4.273 4.320 -0.017 0.000 0.218 33 A C 2.384 180.008 177.584 0.066 0.000 1.193 33 A CA 1.918 54.033 52.037 0.131 0.000 0.629 33 A CB -0.588 18.648 19.000 0.394 0.000 0.826 33 A HN 0.512 nan 8.150 nan 0.000 0.447 34 L N 0.856 122.151 121.223 0.119 0.000 2.093 34 L HA -0.144 4.186 4.340 -0.017 0.000 0.208 34 L C 2.449 179.312 176.870 -0.012 0.000 1.085 34 L CA 2.605 57.469 54.840 0.041 0.000 0.755 34 L CB -0.757 41.355 42.059 0.088 0.000 0.904 34 L HN 0.658 nan 8.230 nan 0.000 0.435 35 E N -1.699 118.492 120.200 -0.015 0.000 2.106 35 E HA -0.172 4.168 4.350 -0.017 0.000 0.192 35 E C 2.114 178.708 176.600 -0.010 0.000 0.984 35 E CA 1.290 57.681 56.400 -0.016 0.000 0.806 35 E CB -0.549 29.141 29.700 -0.017 0.000 0.750 35 E HN 0.451 nan 8.360 nan 0.000 0.458 36 S N 1.079 116.757 115.700 -0.037 0.000 2.343 36 S HA -0.111 4.349 4.470 -0.017 0.000 0.219 36 S C 2.177 176.675 174.600 -0.169 0.000 1.033 36 S CA 1.262 59.408 58.200 -0.090 0.000 1.014 36 S CB -0.383 62.708 63.200 -0.182 0.000 0.915 36 S HN 0.499 nan 8.310 nan 0.000 0.435 37 A N 1.129 123.840 122.820 -0.182 0.000 1.869 37 A HA -0.151 4.159 4.320 -0.017 0.000 0.218 37 A C 2.301 179.815 177.584 -0.117 0.000 1.203 37 A CA 2.217 54.145 52.037 -0.182 0.000 0.638 37 A CB -1.328 17.597 19.000 -0.125 0.000 0.831 37 A HN 0.388 nan 8.150 nan 0.000 0.450 38 V N -0.256 119.626 119.914 -0.054 0.000 2.380 38 V HA -0.284 3.826 4.120 -0.017 0.000 0.251 38 V C 2.983 179.090 176.094 0.022 0.000 1.063 38 V CA 2.111 64.406 62.300 -0.007 0.000 1.055 38 V CB -1.295 30.537 31.823 0.015 0.000 0.657 38 V HN 0.677 nan 8.190 nan 0.000 0.455 39 A N -0.358 122.485 122.820 0.040 0.000 1.929 39 A HA -0.094 4.216 4.320 -0.017 0.000 0.216 39 A C 2.152 179.858 177.584 0.205 0.000 1.176 39 A CA 1.556 53.693 52.037 0.167 0.000 0.628 39 A CB -0.455 18.696 19.000 0.252 0.000 0.816 39 A HN 0.506 nan 8.150 nan 0.000 0.444 40 I N -0.639 119.855 120.570 -0.127 0.000 2.493 40 I HA -0.197 3.963 4.170 -0.017 0.000 0.254 40 I C 2.663 178.669 176.117 -0.186 0.000 1.160 40 I CA 0.936 61.914 61.300 -0.537 0.000 1.445 40 I CB -0.023 37.529 38.000 -0.747 0.000 1.086 40 I HN 0.374 nan 8.210 nan 0.000 0.433 41 A N -0.229 122.549 122.820 -0.071 0.000 1.956 41 A HA -0.063 4.247 4.320 -0.017 0.000 0.212 41 A C 2.236 179.842 177.584 0.036 0.000 1.188 41 A CA 1.425 53.454 52.037 -0.012 0.000 0.675 41 A CB -0.417 18.571 19.000 -0.019 0.000 0.845 41 A HN 0.404 nan 8.150 nan 0.000 0.455 42 T N -5.893 108.696 114.554 0.059 0.000 2.959 42 T HA 0.408 4.748 4.350 -0.017 0.000 0.254 42 T C 1.462 176.223 174.700 0.101 0.000 1.003 42 T CA 1.210 63.353 62.100 0.072 0.000 0.950 42 T CB 0.332 69.237 68.868 0.061 0.000 1.090 42 T HN 1.673 nan 8.240 nan 0.000 0.503 43 G N 1.866 110.759 108.800 0.155 0.000 2.184 43 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.264 43 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.264 43 G C 0.018 174.983 174.900 0.108 0.000 0.975 43 G CA 0.527 45.731 45.100 0.173 0.000 0.642 43 G HN 0.849 nan 8.290 nan 0.000 0.536 44 K N 0.401 120.855 120.400 0.091 0.000 2.276 44 K HA 0.576 4.886 4.320 -0.017 0.000 0.285 44 K C 0.122 176.761 176.600 0.066 0.000 1.062 44 K CA -0.757 55.569 56.287 0.066 0.000 0.918 44 K CB 0.464 32.999 32.500 0.059 0.000 1.055 44 K HN 0.178 nan 8.250 nan 0.000 0.477 45 M N 6.561 126.193 119.600 0.052 0.000 2.120 45 M HA 0.210 4.680 4.480 -0.017 0.000 0.354 45 M C -1.528 174.793 176.300 0.034 0.000 1.287 45 M CA -0.541 54.787 55.300 0.046 0.000 1.103 45 M CB 0.342 32.964 32.600 0.036 0.000 1.623 45 M HN 0.454 nan 8.290 nan 0.000 0.471 46 L N 2.677 123.917 121.223 0.027 0.000 2.388 46 L HA 0.800 5.130 4.340 -0.017 0.000 0.264 46 L C -0.554 176.313 176.870 -0.004 0.000 0.998 46 L CA -0.941 53.907 54.840 0.013 0.000 0.817 46 L CB 1.345 43.410 42.059 0.010 0.000 1.338 46 L HN 0.538 nan 8.230 nan 0.000 0.414 47 S N 1.474 117.167 115.700 -0.012 0.000 2.437 47 S HA 0.835 5.295 4.470 -0.017 0.000 0.305 47 S C -0.712 173.853 174.600 -0.059 0.000 1.109 47 S CA -0.344 57.836 58.200 -0.035 0.000 1.099 47 S CB 0.345 63.534 63.200 -0.019 0.000 1.004 47 S HN 0.488 nan 8.310 nan 0.000 0.475 48 L N 3.724 124.883 121.223 -0.105 0.000 2.322 48 L HA 0.606 4.936 4.340 -0.017 0.000 0.279 48 L C 0.563 177.315 176.870 -0.196 0.000 1.036 48 L CA -0.394 54.365 54.840 -0.134 0.000 0.807 48 L CB 0.962 42.931 42.059 -0.149 0.000 1.226 48 L HN 0.745 nan 8.230 nan 0.000 0.433 49 A N 2.267 124.987 122.820 -0.167 0.000 2.484 49 A HA 0.254 4.564 4.320 -0.017 0.000 0.268 49 A C 0.928 178.289 177.584 -0.371 0.000 1.114 49 A CA -0.167 51.739 52.037 -0.217 0.000 0.780 49 A CB -0.215 18.692 19.000 -0.154 0.000 1.061 49 A HN 0.859 nan 8.150 nan 0.000 0.505 50 E N 1.451 121.372 120.200 -0.465 0.000 2.216 50 E HA -0.143 4.197 4.350 -0.017 0.000 0.192 50 E C 1.841 178.191 176.600 -0.417 0.000 0.988 50 E CA 0.925 56.968 56.400 -0.596 0.000 0.834 50 E CB -0.056 29.011 29.700 -1.056 0.000 0.772 50 E HN 0.785 nan 8.360 nan 0.000 0.479 51 Q N 0.999 120.637 119.800 -0.269 0.000 2.133 51 Q HA -0.251 4.079 4.340 -0.017 0.000 0.208 51 Q C 2.035 177.704 176.000 -0.553 0.000 0.991 51 Q CA 1.744 57.383 55.803 -0.273 0.000 0.867 51 Q CB -0.235 28.409 28.738 -0.157 0.000 0.911 51 Q HN 0.358 nan 8.270 nan 0.000 0.417 52 Q N -0.962 118.263 119.800 -0.959 0.000 2.045 52 Q HA -0.182 4.148 4.340 -0.017 0.000 0.206 52 Q C 1.748 177.497 176.000 -0.418 0.000 0.991 52 Q CA 1.655 56.991 55.803 -0.778 0.000 0.851 52 Q CB -0.133 28.279 28.738 -0.543 0.000 0.911 52 Q HN 0.377 nan 8.270 nan 0.000 0.418 53 L N 0.055 121.017 121.223 -0.435 0.000 2.131 53 L HA -0.142 4.188 4.340 -0.017 0.000 0.210 53 L C 2.467 179.124 176.870 -0.355 0.000 1.092 53 L CA 1.043 55.612 54.840 -0.453 0.000 0.759 53 L CB -1.530 40.232 42.059 -0.494 0.000 0.903 53 L HN 0.141 nan 8.230 nan 0.000 0.435 54 V N 0.220 119.932 119.914 -0.337 0.000 2.270 54 V HA -0.230 3.880 4.120 -0.017 0.000 0.245 54 V C 2.115 178.161 176.094 -0.080 0.000 1.043 54 V CA 1.792 63.983 62.300 -0.181 0.000 1.014 54 V CB -0.456 31.293 31.823 -0.124 0.000 0.645 54 V HN 0.358 nan 8.190 nan 0.000 0.447 55 D N -0.716 119.633 120.400 -0.085 0.000 2.277 55 D HA -0.054 4.576 4.640 -0.017 0.000 0.208 55 D C 1.609 177.892 176.300 -0.029 0.000 0.962 55 D CA 1.426 55.429 54.000 0.005 0.000 0.865 55 D CB -0.047 40.837 40.800 0.141 0.000 0.939 55 D HN 0.613 nan 8.370 nan 0.000 0.510 56 c N -0.490 118.036 118.600 -0.124 0.000 3.919 56 c HA 0.634 5.194 4.570 -0.017 0.000 0.422 56 c C 1.117 174.984 174.090 -0.371 0.000 1.533 56 c CA -0.996 55.248 56.329 -0.141 0.000 2.014 56 c CB -0.539 42.003 42.510 0.053 0.000 2.967 56 c HN 0.183 nan 8.230 nan 0.000 0.692 57 A N 0.369 122.790 122.820 -0.665 0.000 2.445 57 A HA 0.589 4.899 4.320 -0.017 0.000 0.242 57 A C 0.200 177.659 177.584 -0.208 0.000 1.075 57 A CA 0.428 52.042 52.037 -0.705 0.000 0.777 57 A CB -0.572 18.110 19.000 -0.530 0.000 1.013 57 A HN 0.741 nan 8.150 nan 0.000 0.493 58 F N -0.076 119.817 119.950 -0.096 0.000 2.972 58 F HA -0.237 4.278 4.527 -0.021 0.000 0.298 58 F C 0.841 176.523 175.800 -0.197 0.000 0.841 58 F CA 0.799 58.733 58.000 -0.111 0.000 1.302 58 F CB -1.926 37.059 39.000 -0.024 0.000 1.364 58 F HN 0.885 nan 8.300 nan 0.000 0.530 59 N N -0.729 117.876 118.700 -0.159 0.000 2.863 59 N HA -0.252 4.478 4.740 -0.017 0.000 0.245 59 N C -0.084 175.056 175.510 -0.617 0.000 1.001 59 N CA 1.498 54.389 53.050 -0.265 0.000 0.901 59 N CB -0.780 37.639 38.487 -0.114 0.000 1.124 59 N HN 0.735 nan 8.380 nan 0.000 0.582 60 N N -0.885 117.449 118.700 -0.610 0.000 2.408 60 N HA 0.376 5.106 4.740 -0.017 0.000 0.260 60 N C -0.358 174.521 175.510 -1.053 0.000 1.242 60 N CA 0.030 52.596 53.050 -0.807 0.000 0.959 60 N CB 0.349 38.571 38.487 -0.441 0.000 1.201 60 N HN 0.288 nan 8.380 nan 0.000 0.511 61 H N -0.588 118.361 119.070 -0.202 0.000 2.823 61 H HA 0.285 4.832 4.556 -0.015 0.000 0.222 61 H C 0.890 176.304 175.328 0.144 0.000 1.414 61 H CA -0.093 55.939 56.048 -0.027 0.000 1.289 61 H CB 0.296 30.015 29.762 -0.071 0.000 1.970 61 H HN 0.819 nan 8.280 nan 0.000 0.517 62 G N 0.189 109.196 108.800 0.345 0.000 2.684 62 G HA2 -0.439 3.511 3.960 -0.017 0.000 0.332 62 G HA3 -0.439 3.511 3.960 -0.017 0.000 0.332 62 G C 1.413 176.532 174.900 0.365 0.000 1.306 62 G CA 0.719 46.010 45.100 0.318 0.000 1.002 62 G HN 0.553 nan 8.290 nan 0.000 0.545 63 c N 1.633 120.357 118.600 0.207 0.000 2.573 63 c HA 0.245 4.805 4.570 -0.017 0.000 0.273 63 c C 1.909 176.106 174.090 0.177 0.000 1.346 63 c CA 1.109 57.543 56.329 0.175 0.000 1.702 63 c CB -1.059 41.509 42.510 0.095 0.000 1.751 63 c HN 0.563 nan 8.230 nan 0.000 0.583 64 Q N 0.420 120.342 119.800 0.204 0.000 2.194 64 Q HA 0.406 4.737 4.340 -0.017 0.000 0.214 64 Q C 0.606 176.685 176.000 0.131 0.000 0.838 64 Q CA 0.417 56.298 55.803 0.131 0.000 0.972 64 Q CB 0.523 29.307 28.738 0.076 0.000 1.131 64 Q HN 0.546 nan 8.270 nan 0.000 0.498 65 G N -1.015 107.920 108.800 0.225 0.000 2.326 65 G HA2 0.383 4.333 3.960 -0.017 0.000 0.413 65 G HA3 0.383 4.333 3.960 -0.017 0.000 0.413 65 G C -0.639 173.969 174.900 -0.487 0.000 1.444 65 G CA -0.200 44.934 45.100 0.056 0.000 1.002 65 G HN 0.498 nan 8.290 nan 0.000 0.649 66 G N -1.571 106.742 108.800 -0.810 0.000 2.364 66 G HA2 0.802 4.752 3.960 -0.017 0.000 0.286 66 G HA3 0.802 4.752 3.960 -0.017 0.000 0.286 66 G C -2.153 172.113 174.900 -1.057 0.000 1.241 66 G CA 0.279 44.273 45.100 -1.844 0.000 0.887 66 G HN 2.082 nan 8.290 nan 0.000 0.484 67 L N -0.064 120.449 121.223 -1.183 0.000 2.787 67 L HA 0.530 4.860 4.340 -0.017 0.000 0.260 67 L C -2.256 174.463 176.870 -0.252 0.000 0.921 67 L CA -0.979 53.603 54.840 -0.431 0.000 0.984 67 L CB 2.269 44.162 42.059 -0.278 0.000 1.519 67 L HN 0.305 nan 8.230 nan 0.000 0.452 68 P HA -0.197 nan 4.420 nan 0.000 0.216 68 P C 1.498 178.572 177.300 -0.376 0.000 1.157 68 P CA 2.319 65.240 63.100 -0.298 0.000 0.880 68 P CB 0.216 31.749 31.700 -0.278 0.000 0.791 69 S N -0.346 115.321 115.700 -0.056 0.000 2.359 69 S HA -0.311 4.149 4.470 -0.017 0.000 0.222 69 S C 2.018 176.645 174.600 0.044 0.000 1.038 69 S CA 1.484 59.755 58.200 0.118 0.000 1.051 69 S CB -1.642 61.606 63.200 0.081 0.000 0.944 69 S HN 0.252 nan 8.310 nan 0.000 0.433 70 Q N 1.502 121.276 119.800 -0.043 0.000 2.124 70 Q HA 0.038 4.368 4.340 -0.017 0.000 0.202 70 Q C 2.605 178.578 176.000 -0.045 0.000 0.977 70 Q CA 1.392 57.166 55.803 -0.050 0.000 0.850 70 Q CB -0.578 28.124 28.738 -0.060 0.000 0.901 70 Q HN 0.778 nan 8.270 nan 0.000 0.429 71 A N 0.221 123.031 122.820 -0.017 0.000 1.969 71 A HA -0.140 4.170 4.320 -0.017 0.000 0.218 71 A C 1.656 179.288 177.584 0.080 0.000 1.169 71 A CA 0.925 53.016 52.037 0.089 0.000 0.635 71 A CB -0.475 18.613 19.000 0.147 0.000 0.810 71 A HN 0.251 nan 8.150 nan 0.000 0.445 72 F N 0.566 120.514 119.950 -0.004 0.000 2.146 72 F HA -0.070 4.446 4.527 -0.019 0.000 0.298 72 F C 2.454 178.174 175.800 -0.134 0.000 1.096 72 F CA 1.204 59.169 58.000 -0.057 0.000 1.275 72 F CB -0.534 38.428 39.000 -0.063 0.000 1.008 72 F HN 0.212 nan 8.300 nan 0.000 0.480 73 E N -0.559 119.618 120.200 -0.039 0.000 2.058 73 E HA -0.286 4.054 4.350 -0.017 0.000 0.194 73 E C 2.138 178.392 176.600 -0.577 0.000 0.997 73 E CA 1.467 57.687 56.400 -0.300 0.000 0.801 73 E CB -1.254 28.114 29.700 -0.554 0.000 0.746 73 E HN 0.515 nan 8.360 nan 0.000 0.450 74 Y N 1.792 121.558 120.300 -0.890 0.000 2.096 74 Y HA -0.254 4.286 4.550 -0.017 0.000 0.278 74 Y C 2.155 178.029 175.900 -0.043 0.000 1.192 74 Y CA 1.904 59.774 58.100 -0.384 0.000 1.143 74 Y CB -0.422 38.102 38.460 0.108 0.000 0.963 74 Y HN -0.024 nan 8.280 nan 0.000 0.505 75 I N -0.119 120.308 120.570 -0.239 0.000 2.676 75 I HA -0.200 3.960 4.170 -0.017 0.000 0.259 75 I C 2.684 178.688 176.117 -0.189 0.000 1.194 75 I CA 1.029 62.158 61.300 -0.284 0.000 1.473 75 I CB -0.588 37.373 38.000 -0.065 0.000 1.096 75 I HN 0.232 nan 8.210 nan 0.000 0.443 76 R N 1.560 121.991 120.500 -0.114 0.000 2.056 76 R HA -0.156 4.174 4.340 -0.017 0.000 0.227 76 R C 1.464 177.647 176.300 -0.195 0.000 1.149 76 R CA 1.512 57.527 56.100 -0.143 0.000 0.937 76 R CB -0.505 29.698 30.300 -0.162 0.000 0.835 76 R HN 0.216 nan 8.270 nan 0.000 0.430 77 Y N 1.173 121.385 120.300 -0.147 0.000 2.711 77 Y HA -0.072 4.466 4.550 -0.020 0.000 0.359 77 Y C 0.271 176.138 175.900 -0.055 0.000 1.199 77 Y CA 0.709 58.788 58.100 -0.035 0.000 1.275 77 Y CB -0.052 38.487 38.460 0.132 0.000 1.235 77 Y HN 0.028 nan 8.280 nan 0.000 0.472 78 K N -0.566 119.824 120.400 -0.016 0.000 3.066 78 K HA 0.413 4.723 4.320 -0.017 0.000 0.168 78 K C 0.014 176.759 176.600 0.241 0.000 1.076 78 K CA 0.260 56.636 56.287 0.149 0.000 1.082 78 K CB 0.693 33.321 32.500 0.213 0.000 0.700 78 K HN 0.258 nan 8.250 nan 0.000 0.403 79 G N 0.411 109.188 108.800 -0.038 0.000 2.408 79 G HA2 0.106 4.056 3.960 -0.017 0.000 0.682 79 G HA3 0.106 4.056 3.960 -0.017 0.000 0.682 79 G C -1.809 172.888 174.900 -0.337 0.000 1.303 79 G CA -0.741 44.203 45.100 -0.260 0.000 0.966 79 G HN 0.129 nan 8.290 nan 0.000 0.560 80 I N 0.695 121.055 120.570 -0.350 0.000 2.619 80 I HA 0.734 4.894 4.170 -0.017 0.000 0.292 80 I C 0.530 176.578 176.117 -0.115 0.000 1.100 80 I CA -1.265 59.919 61.300 -0.194 0.000 1.043 80 I CB 1.777 39.667 38.000 -0.183 0.000 1.239 80 I HN 0.943 nan 8.210 nan 0.000 0.420 81 M N 5.345 124.978 119.600 0.056 0.000 2.369 81 M HA 0.712 5.182 4.480 -0.017 0.000 0.291 81 M C 0.588 176.909 176.300 0.034 0.000 1.178 81 M CA -0.408 54.943 55.300 0.085 0.000 0.996 81 M CB 0.301 33.031 32.600 0.217 0.000 1.472 81 M HN 0.556 nan 8.290 nan 0.000 0.496 82 G N 0.075 108.901 108.800 0.044 0.000 2.546 82 G HA2 0.225 4.175 3.960 -0.017 0.000 0.239 82 G HA3 0.225 4.175 3.960 -0.017 0.000 0.239 82 G C 0.114 175.046 174.900 0.053 0.000 1.476 82 G CA -0.105 45.007 45.100 0.021 0.000 1.064 82 G HN 0.886 nan 8.290 nan 0.000 0.561 83 E N -0.446 119.780 120.200 0.044 0.000 2.132 83 E HA 0.013 4.353 4.350 -0.017 0.000 0.193 83 E C 2.109 178.764 176.600 0.093 0.000 0.951 83 E CA 0.595 57.039 56.400 0.073 0.000 0.843 83 E CB 0.152 29.880 29.700 0.047 0.000 0.807 83 E HN 0.554 nan 8.360 nan 0.000 0.467 84 D N 0.135 120.575 120.400 0.066 0.000 2.362 84 D HA -0.193 4.437 4.640 -0.017 0.000 0.215 84 D C 1.482 177.818 176.300 0.060 0.000 0.978 84 D CA 1.782 55.817 54.000 0.058 0.000 0.921 84 D CB -0.371 40.455 40.800 0.044 0.000 0.895 84 D HN 0.331 nan 8.370 nan 0.000 0.494 85 T N -5.610 108.993 114.554 0.083 0.000 3.004 85 T HA 0.120 4.460 4.350 -0.017 0.000 0.266 85 T C -0.159 174.604 174.700 0.106 0.000 0.986 85 T CA -0.616 61.525 62.100 0.069 0.000 0.902 85 T CB -0.049 68.856 68.868 0.061 0.000 1.118 85 T HN 0.060 nan 8.240 nan 0.000 0.522 86 Y N 1.977 122.298 120.300 0.034 0.000 2.583 86 Y HA 0.450 4.989 4.550 -0.017 0.000 0.303 86 Y C -3.170 172.754 175.900 0.040 0.000 1.108 86 Y CA -3.203 54.922 58.100 0.040 0.000 1.252 86 Y CB 1.104 39.596 38.460 0.053 0.000 1.114 86 Y HN 0.047 nan 8.280 nan 0.000 0.594 87 P HA 0.013 nan 4.420 nan 0.000 0.269 87 P C -0.815 176.610 177.300 0.208 0.000 1.215 87 P CA 0.233 63.444 63.100 0.185 0.000 0.780 87 P CB 0.633 32.407 31.700 0.124 0.000 0.898 88 Y N 2.546 122.881 120.300 0.059 0.000 2.377 88 Y HA 0.141 4.680 4.550 -0.018 0.000 0.330 88 Y C 1.157 177.095 175.900 0.062 0.000 1.108 88 Y CA 0.426 58.557 58.100 0.051 0.000 1.308 88 Y CB 0.630 39.140 38.460 0.083 0.000 1.216 88 Y HN 0.233 nan 8.280 nan 0.000 0.518 89 K N 3.239 123.298 120.400 -0.568 0.000 2.491 89 K HA 0.238 4.548 4.320 -0.017 0.000 0.211 89 K C 1.104 177.366 176.600 -0.563 0.000 1.210 89 K CA 0.563 56.601 56.287 -0.415 0.000 1.003 89 K CB 0.487 32.891 32.500 -0.160 0.000 1.009 89 K HN 0.956 nan 8.250 nan 0.000 0.577 90 G N 2.911 111.087 108.800 -1.040 0.000 2.168 90 G HA2 -0.303 3.647 3.960 -0.017 0.000 0.257 90 G HA3 -0.303 3.647 3.960 -0.017 0.000 0.257 90 G C -0.090 174.690 174.900 -0.199 0.000 0.997 90 G CA 1.243 46.002 45.100 -0.568 0.000 0.708 90 G HN 0.421 nan 8.290 nan 0.000 0.520 91 Q N -0.819 118.883 119.800 -0.163 0.000 2.462 91 Q HA 0.552 4.882 4.340 -0.017 0.000 0.285 91 Q C -1.767 174.225 176.000 -0.014 0.000 1.035 91 Q CA -1.189 54.579 55.803 -0.058 0.000 0.799 91 Q CB 1.244 29.952 28.738 -0.050 0.000 1.452 91 Q HN 0.013 nan 8.270 nan 0.000 0.404 92 D N 2.163 122.579 120.400 0.026 0.000 2.412 92 D HA 0.198 4.828 4.640 -0.017 0.000 0.257 92 D C -0.800 175.554 176.300 0.091 0.000 1.217 92 D CA 0.958 54.997 54.000 0.064 0.000 0.897 92 D CB 0.542 41.390 40.800 0.079 0.000 1.132 92 D HN 0.312 nan 8.370 nan 0.000 0.493 93 D N 0.617 121.092 120.400 0.125 0.000 2.689 93 D HA 0.341 4.971 4.640 -0.017 0.000 0.255 93 D C -0.244 176.250 176.300 0.323 0.000 1.113 93 D CA -0.478 53.629 54.000 0.178 0.000 1.115 93 D CB 0.573 41.456 40.800 0.139 0.000 1.334 93 D HN 0.267 nan 8.370 nan 0.000 0.621 94 H N -0.790 118.319 119.070 0.065 0.000 2.502 94 H HA 0.303 4.848 4.556 -0.018 0.000 0.338 94 H C -0.388 175.009 175.328 0.115 0.000 1.155 94 H CA -0.721 55.370 56.048 0.072 0.000 1.237 94 H CB 1.073 30.864 29.762 0.048 0.000 1.534 94 H HN 0.204 nan 8.280 nan 0.000 0.523 95 c N 2.560 121.254 118.600 0.157 0.000 2.633 95 c HA 0.081 4.641 4.570 -0.017 0.000 0.415 95 c C 0.853 175.069 174.090 0.211 0.000 1.393 95 c CA 0.050 56.513 56.329 0.222 0.000 1.700 95 c CB -1.219 41.412 42.510 0.202 0.000 2.541 95 c HN 0.755 nan 8.230 nan 0.000 0.603 96 K N 4.707 125.247 120.400 0.233 0.000 2.537 96 K HA 0.131 4.441 4.320 -0.017 0.000 0.206 96 K C -0.042 176.593 176.600 0.059 0.000 1.041 96 K CA -0.408 55.872 56.287 -0.012 0.000 1.090 96 K CB 0.204 32.487 32.500 -0.362 0.000 0.833 96 K HN 0.655 nan 8.250 nan 0.000 0.493 97 F N 2.933 122.994 119.950 0.184 0.000 2.607 97 F HA -0.028 4.508 4.527 0.016 0.000 0.374 97 F C -0.213 175.647 175.800 0.101 0.000 1.104 97 F CA 0.303 58.438 58.000 0.224 0.000 1.296 97 F CB 0.401 39.550 39.000 0.249 0.000 1.085 97 F HN 0.070 nan 8.300 nan 0.000 0.584 98 Q N 7.779 127.224 119.800 -0.592 0.000 2.414 98 Q HA 0.334 4.664 4.340 -0.017 0.000 0.256 98 Q C -2.350 173.255 176.000 -0.658 0.000 0.974 98 Q CA -1.947 53.531 55.803 -0.541 0.000 0.723 98 Q CB 1.665 30.277 28.738 -0.211 0.000 1.281 98 Q HN 0.431 nan 8.270 nan 0.000 0.470 103 A N 1.798 124.731 122.820 0.189 0.000 2.567 103 A HA 0.227 4.537 4.320 -0.017 0.000 0.240 103 A C 0.888 178.460 177.584 -0.021 0.000 1.053 103 A CA 0.712 52.793 52.037 0.074 0.000 0.755 103 A CB -0.580 18.482 19.000 0.103 0.000 0.978 103 A HN 0.486 nan 8.150 nan 0.000 0.507 104 I N -0.674 119.769 120.570 -0.211 0.000 4.147 104 I HA 0.643 4.803 4.170 -0.017 0.000 0.329 104 I C 0.363 176.353 176.117 -0.211 0.000 1.424 104 I CA 0.267 61.520 61.300 -0.078 0.000 1.127 104 I CB 0.174 38.179 38.000 0.009 0.000 1.128 104 I HN 0.586 nan 8.210 nan 0.000 0.417 105 A N 0.958 123.327 122.820 -0.751 0.000 2.547 105 A HA 0.823 5.133 4.320 -0.017 0.000 0.297 105 A C -1.594 175.409 177.584 -0.969 0.000 1.056 105 A CA -0.280 51.455 52.037 -0.503 0.000 0.688 105 A CB 1.246 20.110 19.000 -0.226 0.000 1.282 105 A HN 0.200 nan 8.150 nan 0.000 0.400 106 F N 0.079 120.016 119.950 -0.022 0.000 2.629 106 F HA 0.760 5.272 4.527 -0.026 0.000 0.316 106 F C -0.147 175.612 175.800 -0.068 0.000 1.081 106 F CA -1.024 56.951 58.000 -0.043 0.000 0.954 106 F CB 2.350 41.326 39.000 -0.040 0.000 1.337 106 F HN 0.345 nan 8.300 nan 0.000 0.474 107 V N 1.243 121.207 119.914 0.084 0.000 2.525 107 V HA 0.309 4.419 4.120 -0.017 0.000 0.299 107 V C 0.262 176.318 176.094 -0.063 0.000 1.034 107 V CA -0.841 61.441 62.300 -0.029 0.000 0.863 107 V CB 1.824 33.611 31.823 -0.059 0.000 0.999 107 V HN 0.868 nan 8.190 nan 0.000 0.423 108 K N 2.715 123.057 120.400 -0.096 0.000 2.168 108 K HA 0.190 4.500 4.320 -0.017 0.000 0.201 108 K C 0.203 176.716 176.600 -0.146 0.000 1.049 108 K CA 0.763 56.980 56.287 -0.116 0.000 0.974 108 K CB 0.444 32.881 32.500 -0.105 0.000 0.792 108 K HN 0.705 nan 8.250 nan 0.000 0.463 109 D N 0.065 120.357 120.400 -0.180 0.000 2.596 109 D HA 0.204 4.834 4.640 -0.017 0.000 0.234 109 D C -1.602 174.533 176.300 -0.275 0.000 1.181 109 D CA -0.480 53.401 54.000 -0.199 0.000 0.856 109 D CB 2.760 43.436 40.800 -0.207 0.000 1.498 109 D HN 0.011 nan 8.370 nan 0.000 0.446 110 V N -1.093 118.674 119.914 -0.246 0.000 2.443 110 V HA 0.847 4.957 4.120 -0.017 0.000 0.293 110 V C -0.534 175.376 176.094 -0.306 0.000 1.021 110 V CA -0.817 61.299 62.300 -0.306 0.000 0.848 110 V CB 1.142 32.880 31.823 -0.142 0.000 0.998 110 V HN 0.610 nan 8.190 nan 0.000 0.424 111 A N 4.422 126.935 122.820 -0.511 0.000 2.366 111 A HA 0.664 4.974 4.320 -0.017 0.000 0.322 111 A C -0.041 177.417 177.584 -0.211 0.000 1.397 111 A CA -0.459 51.304 52.037 -0.456 0.000 0.984 111 A CB -0.316 18.146 19.000 -0.897 0.000 1.149 111 A HN 0.853 nan 8.150 nan 0.000 0.540 112 N N 2.869 121.535 118.700 -0.056 0.000 2.406 112 N HA 0.228 4.958 4.740 -0.017 0.000 0.251 112 N C 0.030 175.591 175.510 0.085 0.000 1.069 112 N CA -0.329 52.747 53.050 0.043 0.000 0.947 112 N CB 0.828 39.336 38.487 0.036 0.000 1.111 112 N HN 0.497 nan 8.380 nan 0.000 0.497 113 I N 1.691 122.346 120.570 0.142 0.000 2.710 113 I HA -0.045 4.115 4.170 -0.017 0.000 0.286 113 I C 1.021 177.195 176.117 0.095 0.000 1.181 113 I CA 0.131 61.514 61.300 0.139 0.000 1.430 113 I CB -0.485 37.601 38.000 0.143 0.000 1.367 113 I HN 0.336 nan 8.210 nan 0.000 0.577 114 T N 6.525 121.128 114.554 0.082 0.000 2.908 114 T HA -0.016 4.324 4.350 -0.017 0.000 0.325 114 T C 0.538 175.275 174.700 0.062 0.000 1.092 114 T CA -0.422 61.716 62.100 0.064 0.000 1.125 114 T CB 0.312 69.215 68.868 0.058 0.000 1.016 114 T HN 0.531 nan 8.240 nan 0.000 0.550 115 M N 2.557 122.189 119.600 0.052 0.000 2.269 115 M HA 0.016 4.486 4.480 -0.017 0.000 0.350 115 M C 0.490 176.820 176.300 0.050 0.000 1.429 115 M CA 0.729 56.059 55.300 0.050 0.000 1.063 115 M CB -0.753 31.872 32.600 0.042 0.000 1.841 115 M HN 0.887 nan 8.290 nan 0.000 0.455 116 N N 1.317 120.049 118.700 0.053 0.000 2.878 116 N HA -0.195 4.535 4.740 -0.017 0.000 0.247 116 N C -0.930 174.613 175.510 0.056 0.000 1.021 116 N CA 0.868 53.950 53.050 0.054 0.000 0.873 116 N CB -0.750 37.766 38.487 0.049 0.000 1.128 116 N HN 0.680 nan 8.380 nan 0.000 0.571 117 D N 0.902 121.338 120.400 0.059 0.000 2.524 117 D HA 0.079 4.709 4.640 -0.017 0.000 0.222 117 D C 0.896 177.242 176.300 0.077 0.000 1.142 117 D CA 0.082 54.121 54.000 0.064 0.000 0.973 117 D CB 0.394 41.233 40.800 0.066 0.000 1.025 117 D HN 0.335 nan 8.370 nan 0.000 0.519 118 E N 1.675 121.928 120.200 0.088 0.000 2.153 118 E HA -0.235 4.105 4.350 -0.017 0.000 0.194 118 E C 1.308 177.998 176.600 0.151 0.000 0.988 118 E CA 0.893 57.379 56.400 0.145 0.000 0.811 118 E CB 0.394 30.195 29.700 0.168 0.000 0.746 118 E HN 0.257 nan 8.360 nan 0.000 0.466 119 E N 0.517 120.765 120.200 0.081 0.000 2.051 119 E HA -0.161 4.179 4.350 -0.017 0.000 0.192 119 E C 1.758 178.394 176.600 0.060 0.000 0.991 119 E CA 1.580 58.011 56.400 0.051 0.000 0.799 119 E CB -0.393 29.338 29.700 0.052 0.000 0.748 119 E HN 0.325 nan 8.360 nan 0.000 0.449 120 A N 0.268 123.133 122.820 0.077 0.000 1.978 120 A HA -0.192 4.118 4.320 -0.017 0.000 0.220 120 A C 2.293 179.908 177.584 0.053 0.000 1.170 120 A CA 1.868 53.948 52.037 0.072 0.000 0.636 120 A CB -0.588 18.468 19.000 0.094 0.000 0.810 120 A HN 0.365 nan 8.150 nan 0.000 0.448 121 M N -0.564 119.092 119.600 0.093 0.000 2.159 121 M HA -0.142 4.328 4.480 -0.017 0.000 0.263 121 M C 2.021 178.435 176.300 0.190 0.000 1.063 121 M CA 1.454 56.821 55.300 0.111 0.000 1.110 121 M CB -0.463 32.181 32.600 0.072 0.000 1.374 121 M HN 0.289 nan 8.290 nan 0.000 0.411 122 V N 0.177 120.183 119.914 0.152 0.000 2.358 122 V HA -0.236 3.874 4.120 -0.017 0.000 0.246 122 V C 2.216 178.098 176.094 -0.353 0.000 1.047 122 V CA 2.071 64.298 62.300 -0.121 0.000 1.035 122 V CB -1.033 30.533 31.823 -0.428 0.000 0.658 122 V HN 0.541 nan 8.190 nan 0.000 0.452 123 E N 1.244 121.159 120.200 -0.476 0.000 2.023 123 E HA -0.281 4.059 4.350 -0.017 0.000 0.196 123 E C 2.241 178.562 176.600 -0.465 0.000 1.003 123 E CA 1.761 57.643 56.400 -0.864 0.000 0.809 123 E CB -0.342 29.087 29.700 -0.452 0.000 0.755 123 E HN 0.495 nan 8.360 nan 0.000 0.449 124 A N 0.833 123.529 122.820 -0.208 0.000 1.948 124 A HA -0.142 4.168 4.320 -0.017 0.000 0.220 124 A C 2.145 179.633 177.584 -0.160 0.000 1.177 124 A CA 1.569 53.481 52.037 -0.208 0.000 0.636 124 A CB -0.549 18.236 19.000 -0.358 0.000 0.815 124 A HN 0.244 nan 8.150 nan 0.000 0.449 125 V N 1.632 121.538 119.914 -0.012 0.000 3.513 125 V HA -0.069 4.041 4.120 -0.017 0.000 0.311 125 V C 1.453 177.612 176.094 0.108 0.000 1.218 125 V CA 0.139 62.577 62.300 0.230 0.000 1.266 125 V CB -1.016 31.056 31.823 0.414 0.000 1.074 125 V HN 0.442 nan 8.190 nan 0.000 0.421 126 L N -0.371 120.626 121.223 -0.377 0.000 2.430 126 L HA -0.286 4.044 4.340 -0.017 0.000 0.218 126 L C 1.828 178.442 176.870 -0.427 0.000 1.089 126 L CA 2.289 56.813 54.840 -0.528 0.000 0.817 126 L CB -1.588 39.917 42.059 -0.924 0.000 0.888 126 L HN 0.462 nan 8.230 nan 0.000 0.448 127 Y N -2.492 117.883 120.300 0.125 0.000 2.583 127 Y HA 0.299 4.839 4.550 -0.016 0.000 0.270 127 Y C 1.281 177.285 175.900 0.173 0.000 1.113 127 Y CA -0.435 57.751 58.100 0.143 0.000 1.307 127 Y CB 0.026 38.494 38.460 0.014 0.000 1.369 127 Y HN 0.310 nan 8.280 nan 0.000 0.506 128 N N -1.549 117.271 118.700 0.201 0.000 3.265 128 N HA 0.302 5.032 4.740 -0.017 0.000 0.235 128 N C -3.306 172.112 175.510 -0.154 0.000 1.343 128 N CA -1.620 51.281 53.050 -0.248 0.000 0.904 128 N CB 1.839 40.227 38.487 -0.165 0.000 1.492 128 N HN -0.346 nan 8.380 nan 0.000 0.504 129 P HA 0.041 nan 4.420 nan 0.000 0.264 129 P C -0.886 176.447 177.300 0.056 0.000 1.193 129 P CA -0.017 63.072 63.100 -0.018 0.000 0.763 129 P CB 0.621 32.272 31.700 -0.083 0.000 0.810 130 V N 3.951 123.942 119.914 0.129 0.000 2.617 130 V HA 0.244 4.354 4.120 -0.017 0.000 0.298 130 V C 0.427 176.650 176.094 0.214 0.000 1.048 130 V CA -0.003 62.395 62.300 0.162 0.000 0.964 130 V CB 1.686 33.567 31.823 0.098 0.000 1.004 130 V HN 0.451 nan 8.190 nan 0.000 0.466 131 S N 4.621 120.461 115.700 0.234 0.000 2.462 131 S HA 0.785 5.245 4.470 -0.017 0.000 0.294 131 S C -0.683 174.015 174.600 0.164 0.000 1.144 131 S CA -0.398 57.870 58.200 0.113 0.000 1.088 131 S CB 0.633 63.894 63.200 0.101 0.000 1.009 131 S HN 0.564 nan 8.310 nan 0.000 0.484 132 F N 0.022 119.953 119.950 -0.032 0.000 2.692 132 F HA 0.952 5.469 4.527 -0.016 0.000 0.320 132 F C -0.805 174.995 175.800 0.001 0.000 1.123 132 F CA -1.569 56.413 58.000 -0.030 0.000 0.961 132 F CB 1.008 39.948 39.000 -0.101 0.000 1.383 132 F HN 0.525 nan 8.300 nan 0.000 0.483 133 A N 1.616 124.546 122.820 0.183 0.000 2.353 133 A HA 0.727 5.037 4.320 -0.017 0.000 0.299 133 A C -1.148 176.605 177.584 0.281 0.000 1.089 133 A CA -0.707 51.375 52.037 0.075 0.000 0.736 133 A CB 0.335 19.325 19.000 -0.016 0.000 1.195 133 A HN 0.983 nan 8.150 nan 0.000 0.447 134 F N 0.790 120.790 119.950 0.083 0.000 2.635 134 F HA 0.814 5.331 4.527 -0.017 0.000 0.362 134 F C 0.323 176.150 175.800 0.044 0.000 1.182 134 F CA -0.917 57.151 58.000 0.114 0.000 1.119 134 F CB 0.679 39.786 39.000 0.178 0.000 1.713 134 F HN 0.471 nan 8.300 nan 0.000 0.512 135 E N 1.190 121.427 120.200 0.062 0.000 2.186 135 E HA 0.439 4.779 4.350 -0.017 0.000 0.255 135 E C -1.393 175.134 176.600 -0.122 0.000 0.881 135 E CA -0.625 55.737 56.400 -0.063 0.000 0.752 135 E CB 1.831 31.585 29.700 0.091 0.000 1.176 135 E HN 0.548 nan 8.360 nan 0.000 0.421 139 N N 0.277 119.071 118.700 0.157 0.000 2.272 139 N HA -0.156 4.574 4.740 -0.017 0.000 0.185 139 N C 1.472 177.098 175.510 0.192 0.000 1.014 139 N CA 1.686 54.820 53.050 0.140 0.000 0.870 139 N CB -0.059 38.483 38.487 0.090 0.000 0.975 139 N HN 0.656 nan 8.380 nan 0.000 0.433 140 D N 0.049 120.590 120.400 0.235 0.000 2.108 140 D HA -0.244 4.386 4.640 -0.017 0.000 0.190 140 D C 1.637 178.155 176.300 0.363 0.000 0.995 140 D CA 1.136 55.312 54.000 0.293 0.000 0.834 140 D CB -0.504 40.505 40.800 0.347 0.000 0.967 140 D HN 0.292 nan 8.370 nan 0.000 0.446 141 F N 0.841 120.947 119.950 0.258 0.000 2.154 141 F HA -0.145 4.372 4.527 -0.017 0.000 0.301 141 F C 2.321 178.234 175.800 0.189 0.000 1.087 141 F CA 1.025 59.035 58.000 0.017 0.000 1.274 141 F CB -0.260 38.672 39.000 -0.113 0.000 1.009 141 F HN 0.008 nan 8.300 nan 0.000 0.485 142 L N -0.389 121.055 121.223 0.368 0.000 2.129 142 L HA -0.286 4.044 4.340 -0.017 0.000 0.212 142 L C 2.247 179.300 176.870 0.304 0.000 1.087 142 L CA 1.476 56.555 54.840 0.398 0.000 0.757 142 L CB -0.550 41.647 42.059 0.231 0.000 0.896 142 L HN 0.248 nan 8.230 nan 0.000 0.434 143 M N -1.951 117.738 119.600 0.149 0.000 2.595 143 M HA -0.057 4.413 4.480 -0.017 0.000 0.248 143 M C 0.474 176.742 176.300 -0.053 0.000 1.119 143 M CA 0.048 55.384 55.300 0.060 0.000 1.079 143 M CB -0.280 32.350 32.600 0.050 0.000 1.472 143 M HN 0.056 nan 8.290 nan 0.000 0.501 144 Y N 1.951 122.081 120.300 -0.284 0.000 2.987 144 Y HA -0.259 4.281 4.550 -0.016 0.000 0.339 144 Y C 1.301 176.879 175.900 -0.536 0.000 1.272 144 Y CA 1.166 58.988 58.100 -0.465 0.000 1.562 144 Y CB 0.286 38.242 38.460 -0.840 0.000 1.253 144 Y HN 0.110 nan 8.280 nan 0.000 0.604 145 R N 2.731 122.717 120.500 -0.856 0.000 2.573 145 R HA 0.340 4.670 4.340 -0.017 0.000 0.224 145 R C -0.659 175.252 176.300 -0.648 0.000 0.904 145 R CA 0.051 55.806 56.100 -0.576 0.000 0.995 145 R CB 0.538 30.632 30.300 -0.343 0.000 1.430 145 R HN 0.734 nan 8.270 nan 0.000 0.631 146 K N -1.775 117.990 120.400 -1.058 0.000 2.809 146 K HA 0.394 4.704 4.320 -0.017 0.000 0.293 146 K C -1.549 174.721 176.600 -0.549 0.000 1.061 146 K CA -0.140 55.778 56.287 -0.616 0.000 0.837 146 K CB 1.422 33.754 32.500 -0.281 0.000 1.524 146 K HN 0.236 nan 8.250 nan 0.000 0.370 147 G N 0.597 109.283 108.800 -0.190 0.000 2.828 147 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.463 147 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.463 147 G C -0.698 174.250 174.900 0.080 0.000 1.394 147 G CA -0.411 44.635 45.100 -0.090 0.000 0.862 147 G HN 0.508 nan 8.290 nan 0.000 0.540 148 I N 0.809 121.415 120.570 0.060 0.000 2.363 148 I HA 0.196 4.356 4.170 -0.017 0.000 0.292 148 I C 0.454 176.747 176.117 0.294 0.000 1.075 148 I CA -0.384 61.017 61.300 0.170 0.000 1.333 148 I CB 0.610 38.675 38.000 0.107 0.000 1.415 148 I HN 0.497 nan 8.210 nan 0.000 0.502 149 Y N 7.638 128.158 120.300 0.368 0.000 2.531 149 Y HA 0.184 4.724 4.550 -0.016 0.000 0.347 149 Y C 0.588 176.667 175.900 0.297 0.000 1.024 149 Y CA 0.374 58.696 58.100 0.370 0.000 1.306 149 Y CB 0.649 39.416 38.460 0.512 0.000 1.149 149 Y HN 0.619 nan 8.280 nan 0.000 0.527 150 S N 3.642 119.179 115.700 -0.273 0.000 2.745 150 S HA 0.791 5.251 4.470 -0.017 0.000 0.292 150 S C -0.975 173.291 174.600 -0.556 0.000 1.127 150 S CA -0.332 57.715 58.200 -0.254 0.000 1.007 150 S CB 1.215 64.362 63.200 -0.089 0.000 1.165 150 S HN 0.731 nan 8.310 nan 0.000 0.544 151 S N -0.699 114.854 115.700 -0.244 0.000 2.583 151 S HA 0.387 4.847 4.470 -0.017 0.000 0.294 151 S C -0.050 174.544 174.600 -0.010 0.000 1.121 151 S CA 0.097 58.207 58.200 -0.149 0.000 0.910 151 S CB 0.806 63.948 63.200 -0.096 0.000 1.102 151 S HN 0.978 nan 8.310 nan 0.000 0.451 152 T N 0.019 114.584 114.554 0.019 0.000 2.959 152 T HA 0.150 4.490 4.350 -0.017 0.000 0.254 152 T C 1.766 176.502 174.700 0.060 0.000 1.003 152 T CA 0.992 63.115 62.100 0.038 0.000 0.950 152 T CB -0.293 68.592 68.868 0.029 0.000 1.090 152 T HN 0.712 nan 8.240 nan 0.000 0.503 153 S N 1.516 117.264 115.700 0.079 0.000 2.406 153 S HA 0.032 4.492 4.470 -0.017 0.000 0.228 153 S C 1.473 176.135 174.600 0.103 0.000 1.020 153 S CA 0.195 58.450 58.200 0.092 0.000 0.965 153 S CB -1.454 61.812 63.200 0.111 0.000 0.798 153 S HN 0.909 nan 8.310 nan 0.000 0.488 154 c N 1.034 119.711 118.600 0.129 0.000 2.500 154 c HA 0.561 5.121 4.570 -0.017 0.000 0.367 154 c C 1.232 175.386 174.090 0.108 0.000 1.283 154 c CA -0.155 56.255 56.329 0.136 0.000 2.456 154 c CB 0.342 42.971 42.510 0.199 0.000 2.457 154 c HN 0.546 nan 8.230 nan 0.000 0.632 155 D N 0.071 120.480 120.400 0.015 0.000 4.553 155 D HA -0.324 4.306 4.640 -0.017 0.000 0.265 155 D C 1.056 177.359 176.300 0.004 0.000 0.755 155 D CA 2.807 56.811 54.000 0.006 0.000 1.832 155 D CB -1.001 39.803 40.800 0.006 0.000 1.065 155 D HN 0.920 nan 8.370 nan 0.000 0.415 156 K N 0.924 121.331 120.400 0.013 0.000 2.616 156 K HA 0.071 4.381 4.320 -0.017 0.000 0.192 156 K C -0.282 176.314 176.600 -0.005 0.000 1.031 156 K CA 0.048 56.339 56.287 0.007 0.000 1.004 156 K CB 0.053 32.565 32.500 0.020 0.000 0.810 156 K HN 0.077 nan 8.250 nan 0.000 0.497 157 V N 3.637 123.551 119.914 0.001 0.000 2.458 157 V HA -0.073 4.037 4.120 -0.017 0.000 0.287 157 V C 0.417 176.479 176.094 -0.053 0.000 1.009 157 V CA 0.414 62.707 62.300 -0.011 0.000 1.091 157 V CB 0.364 32.197 31.823 0.018 0.000 0.960 157 V HN 0.555 nan 8.190 nan 0.000 0.476 158 N N 2.497 121.129 118.700 -0.113 0.000 2.301 158 N HA 0.116 4.846 4.740 -0.017 0.000 0.247 158 N C -0.403 175.050 175.510 -0.095 0.000 1.347 158 N CA -0.458 52.531 53.050 -0.100 0.000 0.844 158 N CB 0.170 38.606 38.487 -0.086 0.000 1.332 158 N HN 0.714 nan 8.380 nan 0.000 0.494 159 H N 0.313 119.175 119.070 -0.347 0.000 3.243 159 H HA 0.622 5.168 4.556 -0.017 0.000 0.330 159 H C -1.288 173.847 175.328 -0.322 0.000 1.269 159 H CA -0.621 55.197 56.048 -0.382 0.000 1.632 159 H CB 0.452 29.836 29.762 -0.630 0.000 1.982 159 H HN 0.333 nan 8.280 nan 0.000 0.536 160 A N 3.491 126.073 122.820 -0.396 0.000 2.425 160 A HA 0.640 4.950 4.320 -0.017 0.000 0.249 160 A C -0.064 177.127 177.584 -0.655 0.000 1.084 160 A CA 0.544 52.341 52.037 -0.400 0.000 0.781 160 A CB 0.078 18.983 19.000 -0.157 0.000 1.019 160 A HN 0.822 nan 8.150 nan 0.000 0.490 161 V N -0.518 118.984 119.914 -0.686 0.000 3.080 161 V HA 0.761 4.871 4.120 -0.017 0.000 0.311 161 V C -1.071 174.653 176.094 -0.615 0.000 1.389 161 V CA -0.934 60.984 62.300 -0.637 0.000 1.049 161 V CB 1.421 32.921 31.823 -0.538 0.000 1.078 161 V HN 0.948 nan 8.190 nan 0.000 0.468 162 L N 1.620 122.608 121.223 -0.392 0.000 2.372 162 L HA 0.891 5.221 4.340 -0.017 0.000 0.273 162 L C 0.286 177.183 176.870 0.045 0.000 0.989 162 L CA -0.350 54.395 54.840 -0.158 0.000 0.841 162 L CB 0.857 42.882 42.059 -0.056 0.000 1.225 162 L HN 1.134 nan 8.230 nan 0.000 0.414 163 A N 4.205 127.193 122.820 0.281 0.000 2.484 163 A HA 0.429 4.739 4.320 -0.017 0.000 0.268 163 A C 0.854 178.613 177.584 0.293 0.000 1.114 163 A CA 0.347 52.587 52.037 0.338 0.000 0.780 163 A CB 0.122 19.172 19.000 0.083 0.000 1.061 163 A HN 1.261 nan 8.150 nan 0.000 0.505 164 V N 0.849 120.959 119.914 0.325 0.000 3.528 164 V HA 0.652 4.762 4.120 -0.017 0.000 0.294 164 V C 0.594 176.926 176.094 0.396 0.000 1.404 164 V CA 0.764 63.293 62.300 0.381 0.000 1.065 164 V CB -0.551 31.479 31.823 0.346 0.000 0.904 164 V HN 1.533 nan 8.190 nan 0.000 0.435 165 G N -0.084 108.924 108.800 0.348 0.000 2.340 165 G HA2 0.578 4.528 3.960 -0.017 0.000 0.299 165 G HA3 0.578 4.528 3.960 -0.017 0.000 0.299 165 G C -1.629 173.424 174.900 0.254 0.000 1.291 165 G CA -0.099 45.090 45.100 0.148 0.000 0.841 165 G HN 1.075 nan 8.290 nan 0.000 0.500 166 Y N -2.728 117.555 120.300 -0.029 0.000 2.713 166 Y HA 0.883 5.423 4.550 -0.017 0.000 0.335 166 Y C 0.344 175.979 175.900 -0.442 0.000 1.222 166 Y CA -0.449 57.485 58.100 -0.276 0.000 1.061 166 Y CB 1.053 39.214 38.460 -0.498 0.000 1.314 166 Y HN 1.878 nan 8.280 nan 0.000 0.453 167 G N 0.418 108.894 108.800 -0.541 0.000 2.586 167 G HA2 0.342 4.292 3.960 -0.017 0.000 0.105 167 G HA3 0.342 4.292 3.960 -0.017 0.000 0.105 167 G C -0.983 173.456 174.900 -0.769 0.000 1.129 167 G CA -0.495 44.250 45.100 -0.592 0.000 1.127 167 G HN 1.266 nan 8.290 nan 0.000 0.532 168 I N 2.103 122.710 120.570 0.061 0.000 2.790 168 I HA -0.096 4.064 4.170 -0.017 0.000 0.152 168 I C -1.804 174.378 176.117 0.107 0.000 0.895 168 I CA -0.273 61.075 61.300 0.079 0.000 2.734 168 I CB -1.027 37.035 38.000 0.104 0.000 0.603 168 I HN 0.251 nan 8.210 nan 0.000 0.353 169 P HA 0.243 nan 4.420 nan 0.000 0.276 169 P C -1.022 176.239 177.300 -0.065 0.000 1.235 169 P CA 0.118 63.148 63.100 -0.116 0.000 0.772 169 P CB 0.795 32.391 31.700 -0.173 0.000 0.871 170 Y N -0.257 119.988 120.300 -0.092 0.000 2.698 170 Y HA 0.742 5.282 4.550 -0.017 0.000 0.332 170 Y C -1.379 174.466 175.900 -0.093 0.000 1.119 170 Y CA -1.654 56.422 58.100 -0.040 0.000 1.109 170 Y CB 0.938 39.447 38.460 0.082 0.000 1.308 170 Y HN 0.269 nan 8.280 nan 0.000 0.499 171 W N 1.744 123.215 121.300 0.284 0.000 2.529 171 W HA 0.704 5.355 4.660 -0.016 0.000 0.321 171 W C -1.058 175.605 176.519 0.240 0.000 1.047 171 W CA -0.701 56.741 57.345 0.162 0.000 1.216 171 W CB 1.774 31.240 29.460 0.009 0.000 1.357 171 W HN 0.319 nan 8.180 nan 0.000 0.489 172 I N 4.481 125.340 120.570 0.481 0.000 2.365 172 I HA 0.363 4.523 4.170 -0.017 0.000 0.291 172 I C -0.245 175.993 176.117 0.202 0.000 1.004 172 I CA -0.821 60.663 61.300 0.306 0.000 1.311 172 I CB 0.443 38.592 38.000 0.248 0.000 1.401 172 I HN -0.005 nan 8.210 nan 0.000 0.491 173 V N 5.404 125.307 119.914 -0.017 0.000 2.789 173 V HA 0.392 4.502 4.120 -0.017 0.000 0.311 173 V C -0.296 175.783 176.094 -0.026 0.000 1.073 173 V CA -1.051 61.160 62.300 -0.148 0.000 0.921 173 V CB 1.973 33.367 31.823 -0.715 0.000 1.009 173 V HN 0.653 nan 8.190 nan 0.000 0.426 174 K N 2.798 123.189 120.400 -0.015 0.000 2.211 174 K HA 0.462 4.772 4.320 -0.017 0.000 0.275 174 K C -0.614 175.849 176.600 -0.228 0.000 1.024 174 K CA -0.390 55.742 56.287 -0.260 0.000 0.887 174 K CB 1.044 33.436 32.500 -0.181 0.000 1.084 174 K HN 0.777 nan 8.250 nan 0.000 0.463 175 N N 0.735 119.292 118.700 -0.239 0.000 2.483 175 N HA 0.211 4.941 4.740 -0.017 0.000 0.285 175 N C -0.949 174.343 175.510 -0.362 0.000 1.210 175 N CA -0.658 52.209 53.050 -0.305 0.000 0.931 175 N CB 1.685 39.912 38.487 -0.433 0.000 1.220 175 N HN 0.508 nan 8.380 nan 0.000 0.542 176 S N 0.344 115.762 115.700 -0.471 0.000 2.489 176 S HA 0.289 4.749 4.470 -0.017 0.000 0.237 176 S C -0.504 174.004 174.600 -0.152 0.000 1.220 176 S CA -0.653 57.332 58.200 -0.359 0.000 1.231 176 S CB -0.563 62.373 63.200 -0.440 0.000 0.900 176 S HN 0.564 nan 8.310 nan 0.000 0.492 177 W N 1.482 122.589 121.300 -0.322 0.000 2.467 177 W HA 0.575 5.224 4.660 -0.018 0.000 0.369 177 W C 0.939 177.387 176.519 -0.119 0.000 0.938 177 W CA -0.610 56.556 57.345 -0.298 0.000 1.845 177 W CB -0.315 28.846 29.460 -0.499 0.000 1.167 177 W HN 0.732 nan 8.180 nan 0.000 0.558 178 G N 2.085 110.948 108.800 0.104 0.000 2.712 178 G HA2 -0.175 3.775 3.960 -0.017 0.000 0.686 178 G HA3 -0.175 3.775 3.960 -0.017 0.000 0.686 178 G C -1.771 173.237 174.900 0.181 0.000 1.321 178 G CA -0.726 44.445 45.100 0.118 0.000 0.813 178 G HN -0.156 nan 8.290 nan 0.000 0.599 179 P HA 0.062 nan 4.420 nan 0.000 0.269 179 P C 0.592 177.999 177.300 0.178 0.000 1.461 179 P CA 0.702 63.904 63.100 0.170 0.000 0.809 179 P CB 0.547 32.326 31.700 0.133 0.000 1.503 180 Q N -1.807 118.122 119.800 0.215 0.000 2.477 180 Q HA 0.067 4.397 4.340 -0.017 0.000 0.252 180 Q C 0.408 176.557 176.000 0.249 0.000 0.869 180 Q CA 0.179 56.097 55.803 0.192 0.000 0.969 180 Q CB -0.024 28.810 28.738 0.159 0.000 1.144 180 Q HN 0.340 nan 8.270 nan 0.000 0.577 181 W N 2.033 123.418 121.300 0.140 0.000 2.202 181 W HA 0.379 5.030 4.660 -0.016 0.000 0.332 181 W C 1.068 177.709 176.519 0.203 0.000 1.263 181 W CA 1.369 58.823 57.345 0.182 0.000 1.223 181 W CB 0.377 30.004 29.460 0.277 0.000 1.128 181 W HN 0.454 nan 8.180 nan 0.000 0.573 182 G N 4.565 112.908 108.800 -0.760 0.000 2.594 182 G HA2 -0.349 3.601 3.960 -0.017 0.000 0.297 182 G HA3 -0.349 3.601 3.960 -0.017 0.000 0.297 182 G C 0.000 174.860 174.900 -0.067 0.000 1.273 182 G CA 0.625 45.343 45.100 -0.636 0.000 0.974 182 G HN 0.752 nan 8.290 nan 0.000 0.552 183 M N 1.936 121.616 119.600 0.133 0.000 3.213 183 M HA 0.250 4.720 4.480 -0.017 0.000 0.275 183 M C 0.402 176.876 176.300 0.290 0.000 1.424 183 M CA 0.228 55.642 55.300 0.191 0.000 1.561 183 M CB -0.738 31.997 32.600 0.225 0.000 1.109 183 M HN 0.575 nan 8.290 nan 0.000 0.552 184 N N 1.495 120.342 118.700 0.244 0.000 2.671 184 N HA -0.192 4.538 4.740 -0.017 0.000 0.261 184 N C 0.826 176.547 175.510 0.351 0.000 1.053 184 N CA 0.993 54.214 53.050 0.286 0.000 0.732 184 N CB -1.730 36.923 38.487 0.276 0.000 0.887 184 N HN 1.005 nan 8.380 nan 0.000 0.546 185 G N -2.299 106.734 108.800 0.388 0.000 2.377 185 G HA2 -0.407 3.543 3.960 -0.017 0.000 0.250 185 G HA3 -0.407 3.543 3.960 -0.017 0.000 0.250 185 G C 0.047 175.116 174.900 0.282 0.000 1.039 185 G CA 0.630 45.917 45.100 0.311 0.000 0.625 185 G HN 0.546 nan 8.290 nan 0.000 0.526 186 Y N 0.519 121.027 120.300 0.347 0.000 2.335 186 Y HA 0.625 5.165 4.550 -0.017 0.000 0.323 186 Y C 0.501 176.576 175.900 0.291 0.000 1.224 186 Y CA -0.350 57.906 58.100 0.260 0.000 1.241 186 Y CB 0.957 39.496 38.460 0.132 0.000 1.235 186 Y HN 0.469 nan 8.280 nan 0.000 0.492 187 F N -0.190 119.896 119.950 0.226 0.000 2.631 187 F HA 0.768 5.284 4.527 -0.017 0.000 0.308 187 F C -2.418 173.415 175.800 0.055 0.000 1.097 187 F CA -1.584 56.308 58.000 -0.180 0.000 0.952 187 F CB 0.757 39.346 39.000 -0.685 0.000 1.307 187 F HN 0.121 nan 8.300 nan 0.000 0.450 188 L N 4.229 125.580 121.223 0.214 0.000 2.322 188 L HA 0.670 5.000 4.340 -0.017 0.000 0.279 188 L C -0.465 176.689 176.870 0.474 0.000 1.036 188 L CA -0.718 54.255 54.840 0.222 0.000 0.807 188 L CB 1.648 43.706 42.059 -0.002 0.000 1.226 188 L HN 0.846 nan 8.230 nan 0.000 0.433 189 I N 0.862 121.720 120.570 0.480 0.000 2.686 189 I HA 0.361 4.521 4.170 -0.017 0.000 0.295 189 I C -0.331 176.066 176.117 0.466 0.000 1.114 189 I CA -0.844 60.800 61.300 0.574 0.000 1.038 189 I CB 2.037 40.419 38.000 0.636 0.000 1.238 189 I HN 0.694 nan 8.210 nan 0.000 0.420 190 E N 6.295 126.713 120.200 0.363 0.000 2.694 190 E HA -0.080 4.260 4.350 -0.017 0.000 0.250 190 E C -0.572 176.171 176.600 0.239 0.000 0.963 190 E CA 0.498 57.047 56.400 0.248 0.000 0.949 190 E CB 0.460 30.256 29.700 0.160 0.000 0.911 190 E HN 0.517 nan 8.360 nan 0.000 0.500 191 R N 3.314 123.875 120.500 0.101 0.000 2.668 191 R HA 0.679 5.009 4.340 -0.017 0.000 0.279 191 R C -0.152 176.104 176.300 -0.073 0.000 0.976 191 R CA 0.229 56.279 56.100 -0.083 0.000 0.978 191 R CB 1.254 31.193 30.300 -0.601 0.000 1.133 191 R HN 0.756 nan 8.270 nan 0.000 0.484 199 M N 1.943 121.635 119.600 0.154 0.000 2.390 199 M HA 0.071 4.541 4.480 -0.017 0.000 0.353 199 M C 0.528 176.958 176.300 0.216 0.000 1.623 199 M CA 1.023 56.428 55.300 0.174 0.000 1.065 199 M CB -1.265 31.455 32.600 0.201 0.000 2.025 199 M HN 0.507 nan 8.290 nan 0.000 0.461 200 c N 3.856 122.589 118.600 0.222 0.000 4.056 200 c HA -0.164 4.396 4.570 -0.017 0.000 0.302 200 c C 1.372 175.621 174.090 0.265 0.000 1.356 200 c CA 0.555 57.048 56.329 0.273 0.000 2.074 200 c CB -3.057 39.712 42.510 0.432 0.000 1.328 200 c HN 1.326 nan 8.230 nan 0.000 0.684 201 G N -0.137 108.773 108.800 0.183 0.000 2.366 201 G HA2 -0.240 3.710 3.960 -0.017 0.000 0.299 201 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.299 201 G C 0.503 175.506 174.900 0.173 0.000 1.020 201 G CA 0.315 45.505 45.100 0.150 0.000 1.026 201 G HN 1.079 nan 8.290 nan 0.000 0.512 202 L N -0.521 120.789 121.223 0.145 0.000 2.263 202 L HA 0.293 4.623 4.340 -0.017 0.000 0.216 202 L C 2.231 179.053 176.870 -0.081 0.000 1.111 202 L CA 2.768 57.625 54.840 0.029 0.000 0.773 202 L CB -0.040 41.979 42.059 -0.067 0.000 0.906 202 L HN 1.046 nan 8.230 nan 0.000 0.439 203 A N -2.528 120.298 122.820 0.009 0.000 2.992 203 A HA 0.700 5.010 4.320 -0.017 0.000 0.263 203 A C 1.303 178.923 177.584 0.059 0.000 0.928 203 A CA 0.248 52.291 52.037 0.009 0.000 1.061 203 A CB -0.230 18.768 19.000 -0.003 0.000 1.173 203 A HN 0.196 nan 8.150 nan 0.000 0.482 204 A N -0.595 122.274 122.820 0.082 0.000 2.030 204 A HA 0.264 4.574 4.320 -0.017 0.000 0.215 204 A C 1.168 178.793 177.584 0.068 0.000 1.164 204 A CA 1.387 53.467 52.037 0.072 0.000 0.697 204 A CB -0.468 18.575 19.000 0.072 0.000 0.827 204 A HN 1.609 nan 8.150 nan 0.000 0.457 205 C N -2.353 116.997 119.300 0.085 0.000 3.253 205 C HA 0.767 5.217 4.460 -0.017 0.000 0.230 205 C C 0.066 175.122 174.990 0.110 0.000 1.124 205 C CA -0.851 58.213 59.018 0.077 0.000 1.143 205 C CB -1.003 26.765 27.740 0.047 0.000 1.794 205 C HN 0.669 nan 8.230 nan 0.000 0.617 206 A N 1.815 124.713 122.820 0.129 0.000 2.320 206 A HA 1.029 5.339 4.320 -0.017 0.000 0.334 206 A C 0.091 177.791 177.584 0.193 0.000 1.147 206 A CA 0.306 52.449 52.037 0.175 0.000 0.820 206 A CB 1.282 20.377 19.000 0.159 0.000 1.218 206 A HN 2.048 nan 8.150 nan 0.000 0.482 207 S N -0.379 115.479 115.700 0.263 0.000 2.611 207 S HA 0.776 5.236 4.470 -0.017 0.000 0.268 207 S C -1.141 173.727 174.600 0.447 0.000 1.156 207 S CA -0.526 57.864 58.200 0.316 0.000 0.817 207 S CB 0.883 64.242 63.200 0.264 0.000 1.122 207 S HN 1.908 nan 8.310 nan 0.000 0.466 208 Y N -1.643 118.693 120.300 0.060 0.000 2.588 208 Y HA 0.934 5.474 4.550 -0.016 0.000 0.343 208 Y C -3.413 172.161 175.900 -0.543 0.000 1.065 208 Y CA -2.592 55.445 58.100 -0.106 0.000 1.038 208 Y CB 1.082 39.523 38.460 -0.032 0.000 1.297 208 Y HN 0.621 nan 8.280 nan 0.000 0.467 209 P HA 0.500 nan 4.420 nan 0.000 0.287 209 P C -0.938 176.077 177.300 -0.475 0.000 1.279 209 P CA -0.383 62.162 63.100 -0.925 0.000 0.867 209 P CB 2.687 33.739 31.700 -1.079 0.000 1.127 210 I N 3.303 123.620 120.570 -0.421 0.000 2.428 210 I HA 0.219 4.379 4.170 -0.017 0.000 0.279 210 I C -1.522 174.481 176.117 -0.190 0.000 1.040 210 I CA -2.729 58.409 61.300 -0.270 0.000 1.171 210 I CB 1.949 39.780 38.000 -0.282 0.000 1.312 210 I HN 0.208 nan 8.210 nan 0.000 0.470 211 P HA 0.275 nan 4.420 nan 0.000 0.330 211 P C -0.251 177.028 177.300 -0.036 0.000 1.436 211 P CA 0.367 63.429 63.100 -0.065 0.000 0.845 211 P CB 0.766 32.440 31.700 -0.043 0.000 2.027 212 V N 0.000 119.909 119.914 -0.008 0.000 2.409 212 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 212 V CA 0.000 62.301 62.300 0.002 0.000 1.235 212 V CB 0.000 31.837 31.823 0.023 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556