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 1t4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGPG LVAPSQSLSI TcTVSGFSLS DYGVSWIRQP PGKGLEWLGV DATA SEQUENCE IWGDGSTYYA SALKFRLTIS KDSSKSQVFL NMQTDDSAMY YcAKHTYGGG DATA SEQUENCE DSWGQGTSVT VSSASTTPPS VFPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.654 176.600 0.090 0.000 1.382 1 E CA 0.000 56.435 56.400 0.059 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 V N 2.270 122.241 119.914 0.094 0.000 2.655 2 V HA 0.381 4.500 4.120 -0.002 0.000 0.300 2 V C 0.504 176.666 176.094 0.114 0.000 1.044 2 V CA 0.286 62.679 62.300 0.155 0.000 1.095 2 V CB 0.086 31.942 31.823 0.055 0.000 0.952 2 V HN 0.611 nan 8.190 nan 0.000 0.485 3 M N 6.186 125.872 119.600 0.142 0.000 2.294 3 M HA 0.471 4.949 4.480 -0.002 0.000 0.280 3 M C -1.841 174.499 176.300 0.067 0.000 1.085 3 M CA -0.332 55.013 55.300 0.076 0.000 0.969 3 M CB 2.101 34.724 32.600 0.039 0.000 1.770 3 M HN 0.364 nan 8.290 nan 0.000 0.485 4 L N 3.615 124.867 121.223 0.048 0.000 2.376 4 L HA 0.755 5.093 4.340 -0.002 0.000 0.275 4 L C -0.817 176.049 176.870 -0.005 0.000 0.987 4 L CA -0.607 54.237 54.840 0.008 0.000 0.828 4 L CB 2.197 44.255 42.059 -0.002 0.000 1.249 4 L HN 0.412 nan 8.230 nan 0.000 0.409 5 V N 2.917 122.816 119.914 -0.024 0.000 2.443 5 V HA 0.415 4.533 4.120 -0.002 0.000 0.293 5 V C -0.416 175.675 176.094 -0.006 0.000 1.021 5 V CA -0.744 61.553 62.300 -0.005 0.000 0.848 5 V CB 1.790 33.613 31.823 -0.001 0.000 0.998 5 V HN 0.734 nan 8.190 nan 0.000 0.424 6 E N 2.982 123.192 120.200 0.017 0.000 2.216 6 E HA 0.603 4.951 4.350 -0.002 0.000 0.279 6 E C -0.876 175.764 176.600 0.066 0.000 0.997 6 E CA -0.557 55.883 56.400 0.066 0.000 0.817 6 E CB 2.006 31.776 29.700 0.117 0.000 1.096 6 E HN 0.386 nan 8.360 nan 0.000 0.393 7 S N 1.031 116.779 115.700 0.080 0.000 2.605 7 S HA 0.728 5.196 4.470 -0.002 0.000 0.308 7 S C -0.334 174.291 174.600 0.041 0.000 1.113 7 S CA -0.545 57.683 58.200 0.047 0.000 1.049 7 S CB 1.692 64.916 63.200 0.040 0.000 1.001 7 S HN 0.728 nan 8.310 nan 0.000 0.480 8 G N 2.136 110.938 108.800 0.004 0.000 2.766 8 G HA2 0.654 4.613 3.960 -0.002 0.000 0.288 8 G HA3 0.654 4.613 3.960 -0.002 0.000 0.288 8 G C -1.955 172.915 174.900 -0.050 0.000 1.408 8 G CA -1.091 43.987 45.100 -0.037 0.000 0.852 8 G HN 0.477 nan 8.290 nan 0.000 0.487 9 P HA 0.079 nan 4.420 nan 0.000 0.216 9 P C 1.463 178.722 177.300 -0.068 0.000 1.153 9 P CA 2.075 65.136 63.100 -0.066 0.000 0.844 9 P CB 0.292 31.948 31.700 -0.072 0.000 0.787 10 G N 0.020 108.777 108.800 -0.071 0.000 2.659 10 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.212 10 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.212 10 G C -0.336 174.521 174.900 -0.070 0.000 1.226 10 G CA 0.081 45.137 45.100 -0.073 0.000 0.739 10 G HN 0.604 nan 8.290 nan 0.000 0.528 11 L N 0.608 121.798 121.223 -0.055 0.000 2.438 11 L HA 0.909 5.247 4.340 -0.002 0.000 0.270 11 L C -0.742 176.125 176.870 -0.006 0.000 0.972 11 L CA -0.938 53.888 54.840 -0.023 0.000 0.831 11 L CB 2.221 44.283 42.059 0.004 0.000 1.273 11 L HN 0.792 nan 8.230 nan 0.000 0.405 12 V N 4.708 124.626 119.914 0.007 0.000 2.760 12 V HA 0.914 5.032 4.120 -0.002 0.000 0.309 12 V C -0.133 175.975 176.094 0.024 0.000 1.077 12 V CA -0.029 62.270 62.300 -0.002 0.000 0.910 12 V CB 2.050 33.850 31.823 -0.039 0.000 1.008 12 V HN 1.118 nan 8.190 nan 0.000 0.424 13 A N 7.536 130.369 122.820 0.021 0.000 2.351 13 A HA 0.796 5.115 4.320 -0.002 0.000 0.257 13 A C -2.594 175.000 177.584 0.017 0.000 1.087 13 A CA -1.365 50.690 52.037 0.029 0.000 0.798 13 A CB 0.160 19.173 19.000 0.022 0.000 1.033 13 A HN 0.714 nan 8.150 nan 0.000 0.488 14 P HA 0.148 nan 4.420 nan 0.000 0.268 14 P C -0.114 177.189 177.300 0.004 0.000 1.208 14 P CA 0.554 63.663 63.100 0.015 0.000 0.777 14 P CB 0.360 32.072 31.700 0.020 0.000 0.875 15 S N -0.062 115.637 115.700 -0.002 0.000 3.527 15 S HA -0.175 4.293 4.470 -0.002 0.000 0.409 15 S C -0.273 174.318 174.600 -0.014 0.000 0.900 15 S CA 0.704 58.899 58.200 -0.008 0.000 1.320 15 S CB -1.683 61.514 63.200 -0.005 0.000 0.915 15 S HN 0.631 nan 8.310 nan 0.000 0.575 16 Q N -0.647 119.140 119.800 -0.022 0.000 2.687 16 Q HA 0.493 4.831 4.340 -0.002 0.000 0.295 16 Q C -0.729 175.245 176.000 -0.044 0.000 0.920 16 Q CA -0.636 55.150 55.803 -0.029 0.000 0.766 16 Q CB 1.994 30.718 28.738 -0.024 0.000 1.467 16 Q HN 0.554 nan 8.270 nan 0.000 0.415 17 S N 0.295 115.962 115.700 -0.056 0.000 2.654 17 S HA 0.762 5.231 4.470 -0.002 0.000 0.283 17 S C -0.818 173.725 174.600 -0.094 0.000 1.180 17 S CA -0.713 57.441 58.200 -0.076 0.000 1.021 17 S CB 1.343 64.495 63.200 -0.079 0.000 1.018 17 S HN 0.451 nan 8.310 nan 0.000 0.532 18 L N 1.319 122.466 121.223 -0.128 0.000 2.381 18 L HA 0.767 5.105 4.340 -0.002 0.000 0.274 18 L C -0.638 176.114 176.870 -0.197 0.000 0.988 18 L CA -0.159 54.579 54.840 -0.169 0.000 0.824 18 L CB 1.848 43.776 42.059 -0.218 0.000 1.263 18 L HN 0.837 nan 8.230 nan 0.000 0.410 19 S N 5.778 121.374 115.700 -0.174 0.000 2.561 19 S HA 0.791 5.260 4.470 -0.002 0.000 0.303 19 S C -0.892 173.623 174.600 -0.142 0.000 1.110 19 S CA -0.524 57.583 58.200 -0.156 0.000 1.034 19 S CB 0.625 63.765 63.200 -0.100 0.000 1.010 19 S HN 0.567 nan 8.310 nan 0.000 0.482 20 I N 3.576 124.038 120.570 -0.181 0.000 2.465 20 I HA 0.349 4.517 4.170 -0.002 0.000 0.291 20 I C -0.207 175.957 176.117 0.079 0.000 1.014 20 I CA -0.575 60.663 61.300 -0.104 0.000 1.093 20 I CB 2.473 40.323 38.000 -0.249 0.000 1.267 20 I HN 0.430 nan 8.210 nan 0.000 0.431 21 T N 4.375 119.038 114.554 0.181 0.000 2.795 21 T HA 0.232 4.580 4.350 -0.002 0.000 0.282 21 T C -0.752 174.042 174.700 0.157 0.000 0.980 21 T CA -0.329 61.876 62.100 0.175 0.000 1.012 21 T CB 1.208 70.181 68.868 0.175 0.000 0.936 21 T HN 0.644 nan 8.240 nan 0.000 0.457 22 c N 4.665 123.300 118.600 0.058 0.000 2.291 22 c HA 0.575 5.143 4.570 -0.002 0.000 0.322 22 c C 0.394 174.397 174.090 -0.144 0.000 1.205 22 c CA -0.409 55.895 56.329 -0.042 0.000 1.495 22 c CB -1.168 41.227 42.510 -0.192 0.000 2.127 22 c HN 0.909 nan 8.230 nan 0.000 0.452 23 T N 5.779 120.270 114.554 -0.105 0.000 2.771 23 T HA 0.471 4.819 4.350 -0.002 0.000 0.291 23 T C 0.178 174.801 174.700 -0.128 0.000 0.954 23 T CA -0.180 61.849 62.100 -0.118 0.000 1.045 23 T CB 0.897 69.724 68.868 -0.069 0.000 0.917 23 T HN 0.948 nan 8.240 nan 0.000 0.484 24 V N 1.293 121.090 119.914 -0.195 0.000 2.769 24 V HA 0.933 5.051 4.120 -0.002 0.000 0.312 24 V C -0.277 175.656 176.094 -0.267 0.000 1.058 24 V CA -0.627 61.516 62.300 -0.260 0.000 0.952 24 V CB 2.114 33.616 31.823 -0.535 0.000 1.019 24 V HN 0.770 nan 8.190 nan 0.000 0.445 25 S N 1.390 116.974 115.700 -0.194 0.000 2.541 25 S HA 0.811 5.279 4.470 -0.002 0.000 0.280 25 S C 0.593 175.183 174.600 -0.017 0.000 1.112 25 S CA 0.161 58.294 58.200 -0.110 0.000 0.925 25 S CB 1.363 64.542 63.200 -0.035 0.000 1.067 25 S HN 2.366 nan 8.310 nan 0.000 0.479 26 G N 1.365 110.168 108.800 0.004 0.000 2.143 26 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.249 26 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.249 26 G C -0.215 174.845 174.900 0.266 0.000 0.981 26 G CA 0.697 45.869 45.100 0.120 0.000 0.665 26 G HN 1.458 nan 8.290 nan 0.000 0.528 27 F N -1.593 118.393 119.950 0.060 0.000 2.770 27 F HA 0.772 5.298 4.527 -0.002 0.000 0.313 27 F C -0.597 175.270 175.800 0.113 0.000 1.154 27 F CA -0.936 57.135 58.000 0.118 0.000 0.923 27 F CB 0.920 40.020 39.000 0.167 0.000 1.301 27 F HN 0.422 nan 8.300 nan 0.000 0.449 28 S N 1.867 117.781 115.700 0.356 0.000 2.480 28 S HA 0.474 4.943 4.470 -0.002 0.000 0.286 28 S C 0.633 175.419 174.600 0.310 0.000 1.180 28 S CA -0.779 57.526 58.200 0.176 0.000 1.075 28 S CB 0.759 64.039 63.200 0.133 0.000 0.996 28 S HN 0.792 nan 8.310 nan 0.000 0.487 29 L N 4.086 125.386 121.223 0.129 0.000 2.549 29 L HA -0.018 4.320 4.340 -0.002 0.000 0.229 29 L C 1.975 178.965 176.870 0.200 0.000 1.158 29 L CA 0.565 55.529 54.840 0.206 0.000 0.842 29 L CB -0.347 41.755 42.059 0.072 0.000 0.952 29 L HN 0.604 nan 8.230 nan 0.000 0.452 30 S N -1.156 114.631 115.700 0.145 0.000 2.501 30 S HA -0.033 4.436 4.470 -0.002 0.000 0.220 30 S C 1.175 175.820 174.600 0.075 0.000 0.997 30 S CA 0.323 58.587 58.200 0.106 0.000 0.919 30 S CB 0.108 63.349 63.200 0.068 0.000 0.778 30 S HN 0.418 nan 8.310 nan 0.000 0.523 31 D N -0.353 120.077 120.400 0.049 0.000 2.338 31 D HA 0.172 4.810 4.640 -0.002 0.000 0.208 31 D C -0.382 175.730 176.300 -0.314 0.000 0.997 31 D CA 0.724 54.622 54.000 -0.169 0.000 0.880 31 D CB 0.339 40.965 40.800 -0.290 0.000 0.980 31 D HN 0.300 nan 8.370 nan 0.000 0.509 32 Y N 0.078 120.512 120.300 0.223 0.000 2.562 32 Y HA 0.556 5.104 4.550 -0.002 0.000 0.343 32 Y C 0.971 177.030 175.900 0.266 0.000 1.025 32 Y CA -1.179 57.042 58.100 0.201 0.000 1.082 32 Y CB 1.681 40.135 38.460 -0.011 0.000 1.264 32 Y HN -0.272 nan 8.280 nan 0.000 0.478 33 G N 0.261 109.345 108.800 0.473 0.000 2.451 33 G HA2 0.547 4.505 3.960 -0.002 0.000 0.303 33 G HA3 0.547 4.505 3.960 -0.002 0.000 0.303 33 G C -1.634 173.243 174.900 -0.038 0.000 1.166 33 G CA -0.584 44.593 45.100 0.128 0.000 0.884 33 G HN 0.412 nan 8.290 nan 0.000 0.514 34 V N 1.220 121.043 119.914 -0.152 0.000 2.482 34 V HA 0.482 4.600 4.120 -0.002 0.000 0.295 34 V C 0.156 176.101 176.094 -0.248 0.000 1.026 34 V CA -0.758 61.443 62.300 -0.164 0.000 0.856 34 V CB 1.218 32.990 31.823 -0.085 0.000 1.001 34 V HN 1.063 nan 8.190 nan 0.000 0.424 35 S N 3.079 118.601 115.700 -0.296 0.000 2.722 35 S HA 0.790 5.258 4.470 -0.002 0.000 0.292 35 S C -1.330 173.011 174.600 -0.431 0.000 1.135 35 S CA -0.716 57.335 58.200 -0.249 0.000 1.003 35 S CB 1.648 64.847 63.200 -0.001 0.000 1.067 35 S HN 0.519 nan 8.310 nan 0.000 0.546 36 W N 0.412 121.478 121.300 -0.390 0.000 2.600 36 W HA 0.682 5.340 4.660 -0.002 0.000 0.325 36 W C -1.170 175.137 176.519 -0.354 0.000 1.034 36 W CA -0.537 56.628 57.345 -0.300 0.000 1.226 36 W CB 1.301 30.655 29.460 -0.177 0.000 1.379 36 W HN 0.489 nan 8.180 nan 0.000 0.466 37 I N 3.075 123.631 120.570 -0.024 0.000 2.646 37 I HA 0.555 4.724 4.170 -0.002 0.000 0.299 37 I C -0.032 176.162 176.117 0.128 0.000 1.036 37 I CA -1.165 60.149 61.300 0.023 0.000 1.074 37 I CB 1.964 39.937 38.000 -0.045 0.000 1.258 37 I HN 0.364 nan 8.210 nan 0.000 0.430 38 R N 3.384 123.909 120.500 0.042 0.000 2.888 38 R HA 0.739 5.077 4.340 -0.002 0.000 0.266 38 R C -1.438 174.858 176.300 -0.006 0.000 1.020 38 R CA -0.673 55.318 56.100 -0.182 0.000 0.963 38 R CB 1.812 31.823 30.300 -0.482 0.000 1.197 38 R HN 0.727 nan 8.270 nan 0.000 0.481 39 Q N 2.891 122.653 119.800 -0.065 0.000 2.526 39 Q HA 0.365 4.704 4.340 -0.002 0.000 0.238 39 Q C -2.648 173.350 176.000 -0.003 0.000 0.866 39 Q CA -1.864 53.969 55.803 0.049 0.000 0.801 39 Q CB 2.240 31.100 28.738 0.203 0.000 1.380 39 Q HN 0.409 nan 8.270 nan 0.000 0.446 40 P HA 0.086 nan 4.420 nan 0.000 0.269 40 P C -2.567 174.754 177.300 0.035 0.000 1.217 40 P CA -0.814 62.294 63.100 0.014 0.000 0.783 40 P CB -0.007 31.709 31.700 0.027 0.000 0.898 41 P HA 0.012 nan 4.420 nan 0.000 0.256 41 P C 0.502 177.834 177.300 0.054 0.000 1.173 41 P CA 1.461 64.592 63.100 0.052 0.000 0.768 41 P CB -0.401 31.340 31.700 0.068 0.000 0.758 42 G N 2.374 111.205 108.800 0.052 0.000 2.370 42 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.293 42 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.293 42 G C -0.061 174.866 174.900 0.046 0.000 0.992 42 G CA 0.041 45.171 45.100 0.049 0.000 1.247 42 G HN 0.473 nan 8.290 nan 0.000 0.505 43 K N -1.135 119.293 120.400 0.048 0.000 2.499 43 K HA 0.711 5.030 4.320 -0.002 0.000 0.284 43 K C 0.700 177.330 176.600 0.050 0.000 1.039 43 K CA -0.179 56.135 56.287 0.045 0.000 0.873 43 K CB 0.525 33.052 32.500 0.044 0.000 1.545 43 K HN 0.629 nan 8.250 nan 0.000 0.402 44 G N 0.390 109.220 108.800 0.049 0.000 2.580 44 G HA2 0.497 4.455 3.960 -0.002 0.000 0.278 44 G HA3 0.497 4.455 3.960 -0.002 0.000 0.278 44 G C -0.277 174.671 174.900 0.079 0.000 1.212 44 G CA -0.652 44.482 45.100 0.056 0.000 0.939 44 G HN 0.273 nan 8.290 nan 0.000 0.513 45 L N 0.000 121.282 121.223 0.097 0.000 2.380 45 L HA 0.337 4.676 4.340 -0.002 0.000 0.273 45 L C 0.482 177.444 176.870 0.153 0.000 1.138 45 L CA 0.019 54.949 54.840 0.150 0.000 0.832 45 L CB 0.999 43.170 42.059 0.186 0.000 1.124 45 L HN 0.528 nan 8.230 nan 0.000 0.454 46 E N 2.646 122.942 120.200 0.160 0.000 2.220 46 E HA 0.122 4.471 4.350 -0.002 0.000 0.256 46 E C -1.490 175.240 176.600 0.216 0.000 0.881 46 E CA -0.771 55.728 56.400 0.165 0.000 0.766 46 E CB 1.097 30.855 29.700 0.097 0.000 1.187 46 E HN 0.483 nan 8.360 nan 0.000 0.419 47 W N 6.546 127.892 121.300 0.076 0.000 2.303 47 W HA 0.141 4.799 4.660 -0.002 0.000 0.318 47 W C -0.186 176.390 176.519 0.096 0.000 1.362 47 W CA 0.011 57.402 57.345 0.076 0.000 1.234 47 W CB 0.547 30.049 29.460 0.069 0.000 1.248 47 W HN 0.673 nan 8.180 nan 0.000 0.546 48 L N 5.210 126.175 121.223 -0.431 0.000 2.286 48 L HA 0.488 4.826 4.340 -0.002 0.000 0.203 48 L C 1.342 177.791 176.870 -0.702 0.000 1.068 48 L CA 0.675 55.302 54.840 -0.354 0.000 0.811 48 L CB -0.668 41.309 42.059 -0.137 0.000 0.989 48 L HN 0.625 nan 8.230 nan 0.000 0.467 49 G N -1.059 106.948 108.800 -1.322 0.000 2.342 49 G HA2 0.414 4.372 3.960 -0.002 0.000 0.297 49 G HA3 0.414 4.372 3.960 -0.002 0.000 0.297 49 G C -2.235 172.247 174.900 -0.696 0.000 1.313 49 G CA -0.178 44.246 45.100 -1.127 0.000 0.830 49 G HN -0.221 nan 8.290 nan 0.000 0.506 50 V N -0.464 119.300 119.914 -0.249 0.000 3.048 50 V HA 0.760 4.878 4.120 -0.002 0.000 0.303 50 V C -1.594 174.368 176.094 -0.221 0.000 1.214 50 V CA -0.796 61.398 62.300 -0.177 0.000 0.984 50 V CB 1.903 33.611 31.823 -0.190 0.000 1.054 50 V HN 1.232 nan 8.190 nan 0.000 0.430 51 I N 5.864 126.309 120.570 -0.209 0.000 2.382 51 I HA 0.564 4.733 4.170 -0.002 0.000 0.285 51 I C -0.562 175.495 176.117 -0.101 0.000 1.007 51 I CA -0.110 61.141 61.300 -0.081 0.000 1.142 51 I CB 0.974 39.000 38.000 0.044 0.000 1.289 51 I HN 0.724 nan 8.210 nan 0.000 0.453 52 W N 4.996 126.388 121.300 0.152 0.000 2.089 52 W HA 0.455 5.113 4.660 -0.003 0.000 0.362 52 W C 1.642 178.232 176.519 0.118 0.000 1.362 52 W CA -0.105 57.329 57.345 0.148 0.000 1.460 52 W CB 0.726 30.289 29.460 0.171 0.000 1.204 52 W HN 0.655 nan 8.180 nan 0.000 0.657 53 G N 0.384 109.485 108.800 0.502 0.000 2.453 53 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.215 53 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.215 53 G C 1.065 176.083 174.900 0.195 0.000 1.201 53 G CA 1.439 46.702 45.100 0.272 0.000 0.784 53 G HN 0.640 nan 8.290 nan 0.000 0.545 54 D N 0.153 120.661 120.400 0.180 0.000 2.403 54 D HA 0.148 4.786 4.640 -0.002 0.000 0.227 54 D C 1.761 178.143 176.300 0.137 0.000 0.995 54 D CA 1.305 55.379 54.000 0.123 0.000 0.928 54 D CB -0.655 40.198 40.800 0.088 0.000 0.887 54 D HN 0.710 nan 8.370 nan 0.000 0.529 55 G N -0.250 108.659 108.800 0.182 0.000 2.213 55 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.236 55 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.236 55 G C 0.389 175.375 174.900 0.144 0.000 0.991 55 G CA 0.350 45.538 45.100 0.148 0.000 0.629 55 G HN 0.915 nan 8.290 nan 0.000 0.517 56 S N 0.772 116.587 115.700 0.193 0.000 2.560 56 S HA 0.524 4.993 4.470 -0.002 0.000 0.284 56 S C 0.318 174.980 174.600 0.103 0.000 1.327 56 S CA 0.985 59.267 58.200 0.137 0.000 1.055 56 S CB 1.416 64.761 63.200 0.241 0.000 0.868 56 S HN 1.774 nan 8.310 nan 0.000 0.506 57 T N 0.312 114.743 114.554 -0.205 0.000 2.887 57 T HA 0.679 5.028 4.350 -0.002 0.000 0.288 57 T C -1.331 172.909 174.700 -0.766 0.000 1.021 57 T CA -0.716 61.174 62.100 -0.350 0.000 1.000 57 T CB 0.719 69.370 68.868 -0.362 0.000 1.034 57 T HN 0.657 nan 8.240 nan 0.000 0.467 58 Y N 0.459 120.523 120.300 -0.394 0.000 2.457 58 Y HA 0.628 5.177 4.550 -0.002 0.000 0.343 58 Y C -1.052 174.628 175.900 -0.367 0.000 0.994 58 Y CA -1.103 56.864 58.100 -0.221 0.000 1.031 58 Y CB 1.942 40.508 38.460 0.176 0.000 1.246 58 Y HN 0.695 nan 8.280 nan 0.000 0.449 59 Y N 0.408 120.868 120.300 0.267 0.000 2.598 59 Y HA 0.762 5.311 4.550 -0.003 0.000 0.340 59 Y C 0.031 176.075 175.900 0.240 0.000 1.038 59 Y CA -1.880 56.281 58.100 0.102 0.000 1.100 59 Y CB 1.378 39.837 38.460 -0.002 0.000 1.281 59 Y HN 0.664 nan 8.280 nan 0.000 0.488 60 A N 0.505 123.526 122.820 0.334 0.000 2.409 60 A HA 0.328 4.647 4.320 -0.002 0.000 0.262 60 A C 0.926 178.621 177.584 0.185 0.000 1.113 60 A CA -0.030 52.214 52.037 0.345 0.000 0.790 60 A CB 0.014 19.190 19.000 0.293 0.000 1.046 60 A HN 0.881 nan 8.150 nan 0.000 0.496 61 S N 2.168 117.960 115.700 0.154 0.000 2.402 61 S HA -0.192 4.276 4.470 -0.002 0.000 0.233 61 S C 2.261 176.868 174.600 0.013 0.000 1.030 61 S CA 1.505 59.740 58.200 0.059 0.000 1.003 61 S CB -0.407 62.829 63.200 0.060 0.000 0.813 61 S HN 1.031 nan 8.310 nan 0.000 0.477 62 A N 1.787 124.633 122.820 0.045 0.000 1.859 62 A HA -0.095 4.223 4.320 -0.002 0.000 0.217 62 A C 1.104 178.682 177.584 -0.010 0.000 1.198 62 A CA 1.389 53.442 52.037 0.025 0.000 0.629 62 A CB -0.774 18.255 19.000 0.049 0.000 0.830 62 A HN 0.487 nan 8.150 nan 0.000 0.446 63 L N -1.137 120.075 121.223 -0.018 0.000 2.657 63 L HA 0.467 4.806 4.340 -0.002 0.000 0.239 63 L C 0.813 177.603 176.870 -0.133 0.000 1.215 63 L CA -0.114 54.690 54.840 -0.059 0.000 1.161 63 L CB -0.489 41.540 42.059 -0.050 0.000 1.436 63 L HN 0.377 nan 8.230 nan 0.000 0.414 64 K N 1.694 121.972 120.400 -0.203 0.000 1.980 64 K HA -0.139 4.179 4.320 -0.002 0.000 0.223 64 K C 0.740 177.027 176.600 -0.522 0.000 1.052 64 K CA 2.263 58.283 56.287 -0.444 0.000 0.974 64 K CB -0.124 31.935 32.500 -0.735 0.000 0.734 64 K HN 0.398 nan 8.250 nan 0.000 0.447 65 F N 0.217 120.132 119.950 -0.059 0.000 2.641 65 F HA 0.294 4.820 4.527 -0.002 0.000 0.302 65 F C 1.418 177.141 175.800 -0.128 0.000 1.098 65 F CA -0.175 57.769 58.000 -0.094 0.000 1.318 65 F CB 0.373 39.343 39.000 -0.050 0.000 1.035 65 F HN 0.027 nan 8.300 nan 0.000 0.551 66 R N -0.229 120.248 120.500 -0.039 0.000 2.254 66 R HA 0.212 4.551 4.340 -0.002 0.000 0.195 66 R C -0.104 176.103 176.300 -0.154 0.000 0.957 66 R CA 0.150 56.210 56.100 -0.067 0.000 1.024 66 R CB 0.356 30.625 30.300 -0.051 0.000 0.952 66 R HN 0.133 nan 8.270 nan 0.000 0.484 67 L N -0.204 120.854 121.223 -0.274 0.000 2.362 67 L HA 0.499 4.837 4.340 -0.002 0.000 0.271 67 L C -1.046 175.428 176.870 -0.659 0.000 1.002 67 L CA -0.051 54.561 54.840 -0.381 0.000 0.818 67 L CB 2.550 44.412 42.059 -0.329 0.000 1.298 67 L HN -0.243 nan 8.230 nan 0.000 0.420 68 T N 5.510 119.803 114.554 -0.434 0.000 2.916 68 T HA 0.667 5.015 4.350 -0.002 0.000 0.298 68 T C -0.935 173.748 174.700 -0.029 0.000 1.031 68 T CA -0.241 61.692 62.100 -0.280 0.000 0.993 68 T CB 1.037 69.822 68.868 -0.139 0.000 1.045 68 T HN 0.504 nan 8.240 nan 0.000 0.454 69 I N 3.178 123.901 120.570 0.255 0.000 2.465 69 I HA 0.631 4.799 4.170 -0.002 0.000 0.291 69 I C 0.062 176.296 176.117 0.196 0.000 1.014 69 I CA -0.585 60.830 61.300 0.192 0.000 1.093 69 I CB 2.054 40.198 38.000 0.241 0.000 1.267 69 I HN 0.718 nan 8.210 nan 0.000 0.431 70 S N 5.170 120.998 115.700 0.213 0.000 2.671 70 S HA 0.821 5.289 4.470 -0.002 0.000 0.277 70 S C -1.152 173.637 174.600 0.315 0.000 1.165 70 S CA -0.944 57.397 58.200 0.235 0.000 0.822 70 S CB 2.708 66.031 63.200 0.206 0.000 1.150 70 S HN 0.716 nan 8.310 nan 0.000 0.479 71 K N -0.308 120.259 120.400 0.279 0.000 2.556 71 K HA 0.608 4.927 4.320 -0.002 0.000 0.274 71 K C -2.319 174.431 176.600 0.249 0.000 0.966 71 K CA -0.742 55.679 56.287 0.223 0.000 0.865 71 K CB 1.931 34.488 32.500 0.095 0.000 1.444 71 K HN 0.508 nan 8.250 nan 0.000 0.433 72 D N 1.508 122.046 120.400 0.231 0.000 2.440 72 D HA 0.085 4.724 4.640 -0.002 0.000 0.252 72 D C 0.645 176.997 176.300 0.085 0.000 1.180 72 D CA -0.349 53.762 54.000 0.184 0.000 0.894 72 D CB 1.764 42.721 40.800 0.262 0.000 1.111 72 D HN 0.677 nan 8.370 nan 0.000 0.544 73 S N 1.790 117.526 115.700 0.059 0.000 2.400 73 S HA -0.175 4.293 4.470 -0.002 0.000 0.232 73 S C 1.786 176.395 174.600 0.015 0.000 1.025 73 S CA 1.113 59.328 58.200 0.026 0.000 0.993 73 S CB -0.001 63.219 63.200 0.034 0.000 0.808 73 S HN 0.297 nan 8.310 nan 0.000 0.478 74 S N 2.342 118.061 115.700 0.032 0.000 2.348 74 S HA -0.034 4.435 4.470 -0.002 0.000 0.221 74 S C 1.875 176.487 174.600 0.020 0.000 1.033 74 S CA 1.459 59.673 58.200 0.025 0.000 1.010 74 S CB -0.322 62.897 63.200 0.032 0.000 0.891 74 S HN 0.639 nan 8.310 nan 0.000 0.442 75 K N 1.053 121.478 120.400 0.042 0.000 2.365 75 K HA 0.145 4.464 4.320 -0.002 0.000 0.199 75 K C 0.685 177.281 176.600 -0.006 0.000 1.045 75 K CA 0.471 56.784 56.287 0.043 0.000 0.962 75 K CB -0.011 32.558 32.500 0.115 0.000 0.759 75 K HN 0.224 nan 8.250 nan 0.000 0.469 76 S N 1.110 116.791 115.700 -0.032 0.000 3.783 76 S HA -0.178 4.290 4.470 -0.002 0.000 0.360 76 S C -0.851 173.661 174.600 -0.147 0.000 1.006 76 S CA 0.512 58.652 58.200 -0.101 0.000 1.115 76 S CB -1.036 62.094 63.200 -0.116 0.000 0.893 76 S HN 0.426 nan 8.310 nan 0.000 0.475 77 Q N -0.087 119.612 119.800 -0.167 0.000 2.421 77 Q HA 0.760 5.099 4.340 -0.002 0.000 0.280 77 Q C -1.007 174.667 176.000 -0.544 0.000 1.085 77 Q CA -1.016 54.570 55.803 -0.361 0.000 0.807 77 Q CB 2.408 30.881 28.738 -0.443 0.000 1.405 77 Q HN 0.228 nan 8.270 nan 0.000 0.419 78 V N 1.602 121.158 119.914 -0.595 0.000 2.680 78 V HA 0.609 4.728 4.120 -0.002 0.000 0.309 78 V C -1.251 174.550 176.094 -0.488 0.000 1.052 78 V CA -0.698 61.377 62.300 -0.376 0.000 0.908 78 V CB 1.296 33.120 31.823 0.001 0.000 1.001 78 V HN 0.568 nan 8.190 nan 0.000 0.431 79 F N 3.612 123.679 119.950 0.195 0.000 2.520 79 F HA 0.665 5.191 4.527 -0.002 0.000 0.322 79 F C -0.254 175.440 175.800 -0.178 0.000 1.103 79 F CA -0.686 57.343 58.000 0.048 0.000 0.926 79 F CB 1.798 40.788 39.000 -0.016 0.000 1.154 79 F HN 0.304 nan 8.300 nan 0.000 0.453 80 L N 3.369 124.355 121.223 -0.395 0.000 2.296 80 L HA 0.600 4.939 4.340 -0.002 0.000 0.286 80 L C -1.440 175.184 176.870 -0.410 0.000 1.023 80 L CA -0.373 54.017 54.840 -0.750 0.000 0.812 80 L CB 1.099 42.161 42.059 -1.662 0.000 1.223 80 L HN 0.716 nan 8.230 nan 0.000 0.421 81 N N 5.247 123.772 118.700 -0.291 0.000 2.296 81 N HA 0.638 5.376 4.740 -0.002 0.000 0.294 81 N C -0.760 174.617 175.510 -0.222 0.000 1.033 81 N CA -0.532 52.386 53.050 -0.219 0.000 0.839 81 N CB 2.243 40.641 38.487 -0.147 0.000 1.395 81 N HN 0.580 nan 8.380 nan 0.000 0.479 82 M N 0.589 120.069 119.600 -0.201 0.000 2.405 82 M HA 0.472 4.950 4.480 -0.002 0.000 0.268 82 M C -1.105 175.124 176.300 -0.119 0.000 1.368 82 M CA -0.444 54.758 55.300 -0.163 0.000 1.595 82 M CB 0.812 33.315 32.600 -0.161 0.000 1.655 82 M HN 0.428 nan 8.290 nan 0.000 0.841 83 Q N -0.241 119.573 119.800 0.022 0.000 3.218 83 Q HA -0.120 4.218 4.340 -0.002 0.000 0.025 83 Q C 0.280 176.307 176.000 0.045 0.000 1.707 83 Q CA 0.461 56.282 55.803 0.031 0.000 0.237 83 Q CB -0.680 28.077 28.738 0.031 0.000 0.924 83 Q HN 0.966 nan 8.270 nan 0.000 0.321 84 T N -2.715 111.868 114.554 0.048 0.000 2.897 84 T HA -0.163 4.186 4.350 -0.002 0.000 0.271 84 T C 0.921 175.663 174.700 0.070 0.000 1.084 84 T CA 1.706 63.844 62.100 0.064 0.000 1.123 84 T CB -0.055 68.850 68.868 0.062 0.000 0.865 84 T HN 0.517 nan 8.240 nan 0.000 0.496 85 D N 1.707 122.142 120.400 0.059 0.000 2.350 85 D HA -0.058 4.581 4.640 -0.002 0.000 0.216 85 D C 1.335 177.677 176.300 0.070 0.000 0.968 85 D CA 0.713 54.748 54.000 0.058 0.000 0.894 85 D CB -0.219 40.609 40.800 0.047 0.000 0.909 85 D HN 0.495 nan 8.370 nan 0.000 0.520 86 D N 0.303 120.754 120.400 0.086 0.000 2.363 86 D HA -0.017 4.622 4.640 -0.002 0.000 0.220 86 D C 0.203 176.618 176.300 0.191 0.000 0.994 86 D CA 0.254 54.335 54.000 0.135 0.000 0.890 86 D CB 0.121 40.996 40.800 0.124 0.000 0.906 86 D HN -0.067 nan 8.370 nan 0.000 0.530 87 S N 0.696 116.478 115.700 0.137 0.000 2.509 87 S HA 0.389 4.858 4.470 -0.002 0.000 0.287 87 S C 0.319 174.992 174.600 0.121 0.000 1.248 87 S CA -0.192 58.094 58.200 0.143 0.000 1.089 87 S CB 0.791 64.060 63.200 0.116 0.000 0.900 87 S HN 0.351 nan 8.310 nan 0.000 0.496 88 A N 3.299 126.215 122.820 0.160 0.000 2.490 88 A HA 0.638 4.957 4.320 -0.002 0.000 0.292 88 A C -1.110 176.477 177.584 0.005 0.000 1.047 88 A CA -0.927 51.112 52.037 0.004 0.000 0.632 88 A CB 0.633 19.523 19.000 -0.183 0.000 1.323 88 A HN 0.640 nan 8.150 nan 0.000 0.448 89 M N 1.032 120.560 119.600 -0.120 0.000 2.146 89 M HA 0.624 5.103 4.480 -0.002 0.000 0.357 89 M C -1.819 174.261 176.300 -0.366 0.000 1.261 89 M CA 0.286 55.474 55.300 -0.187 0.000 1.106 89 M CB -0.178 32.280 32.600 -0.236 0.000 1.612 89 M HN 0.465 nan 8.290 nan 0.000 0.470 90 Y N 5.028 125.181 120.300 -0.245 0.000 2.331 90 Y HA 0.512 5.061 4.550 -0.002 0.000 0.338 90 Y C -1.284 174.521 175.900 -0.158 0.000 0.992 90 Y CA -0.185 57.872 58.100 -0.072 0.000 1.121 90 Y CB 0.946 39.462 38.460 0.093 0.000 1.184 90 Y HN 0.560 nan 8.280 nan 0.000 0.469 91 Y N 1.638 122.057 120.300 0.200 0.000 2.446 91 Y HA 0.589 5.137 4.550 -0.002 0.000 0.345 91 Y C -0.087 175.587 175.900 -0.376 0.000 0.984 91 Y CA -1.481 56.609 58.100 -0.017 0.000 1.058 91 Y CB 1.437 39.913 38.460 0.028 0.000 1.220 91 Y HN 0.675 nan 8.280 nan 0.000 0.455 92 c N 0.594 118.896 118.600 -0.497 0.000 2.435 92 c HA 1.024 5.592 4.570 -0.002 0.000 0.333 92 c C -0.155 173.530 174.090 -0.674 0.000 1.202 92 c CA -0.915 54.808 56.329 -1.010 0.000 1.830 92 c CB 0.398 42.057 42.510 -1.419 0.000 2.326 92 c HN 1.028 nan 8.230 nan 0.000 0.507 93 A N 2.637 125.023 122.820 -0.723 0.000 2.422 93 A HA 0.717 5.036 4.320 -0.002 0.000 0.302 93 A C -0.657 176.702 177.584 -0.376 0.000 1.041 93 A CA -0.413 51.240 52.037 -0.641 0.000 0.708 93 A CB 1.178 19.415 19.000 -1.271 0.000 1.257 93 A HN 0.932 nan 8.150 nan 0.000 0.414 94 K N 2.775 123.026 120.400 -0.248 0.000 2.312 94 K HA 0.269 4.588 4.320 -0.002 0.000 0.287 94 K C -0.954 175.556 176.600 -0.150 0.000 1.062 94 K CA 0.355 56.499 56.287 -0.237 0.000 0.934 94 K CB -0.123 32.091 32.500 -0.478 0.000 1.027 94 K HN 0.981 nan 8.250 nan 0.000 0.478 95 H N 1.303 120.289 119.070 -0.140 0.000 2.864 95 H HA 0.491 5.045 4.556 -0.002 0.000 0.354 95 H C -0.715 174.743 175.328 0.216 0.000 1.208 95 H CA -0.755 55.293 56.048 0.000 0.000 1.191 95 H CB 2.063 31.818 29.762 -0.013 0.000 1.889 95 H HN 0.683 nan 8.280 nan 0.000 0.574 96 T N -0.220 114.584 114.554 0.417 0.000 2.838 96 T HA 0.045 4.393 4.350 -0.002 0.000 0.292 96 T C 0.285 175.098 174.700 0.188 0.000 1.113 96 T CA -0.679 61.663 62.100 0.403 0.000 1.008 96 T CB 0.986 70.072 68.868 0.363 0.000 1.259 96 T HN 0.594 nan 8.240 nan 0.000 0.520 97 Y N 1.593 121.879 120.300 -0.023 0.000 2.014 97 Y HA 0.129 4.678 4.550 -0.003 0.000 0.272 97 Y C 1.136 176.972 175.900 -0.107 0.000 1.164 97 Y CA 2.379 60.355 58.100 -0.206 0.000 1.114 97 Y CB -0.502 37.820 38.460 -0.230 0.000 0.961 97 Y HN 0.866 nan 8.280 nan 0.000 0.489 98 G N -1.578 107.299 108.800 0.128 0.000 2.668 98 G HA2 0.513 4.471 3.960 -0.002 0.000 0.284 98 G HA3 0.513 4.471 3.960 -0.002 0.000 0.284 98 G C -0.368 174.608 174.900 0.127 0.000 1.456 98 G CA -0.068 45.077 45.100 0.075 0.000 1.214 98 G HN 0.870 nan 8.290 nan 0.000 0.568 99 G N 0.648 109.521 108.800 0.122 0.000 1.884 99 G HA2 0.522 4.481 3.960 -0.002 0.000 0.053 99 G HA3 0.522 4.481 3.960 -0.002 0.000 0.053 99 G C 1.090 176.048 174.900 0.096 0.000 0.780 99 G CA 1.672 46.834 45.100 0.102 0.000 1.118 99 G HN 2.443 nan 8.290 nan 0.000 0.344 100 G N 0.413 109.181 108.800 -0.053 0.000 2.812 100 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 100 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 100 G C 0.483 175.302 174.900 -0.135 0.000 1.275 100 G CA 1.228 46.233 45.100 -0.158 0.000 0.769 100 G HN 1.848 nan 8.290 nan 0.000 0.527 101 D N 2.378 122.750 120.400 -0.047 0.000 4.265 101 D HA 0.172 4.810 4.640 -0.002 0.000 0.234 101 D C 0.486 176.814 176.300 0.047 0.000 1.386 101 D CA 1.432 55.424 54.000 -0.013 0.000 0.885 101 D CB -0.657 40.142 40.800 -0.001 0.000 1.239 101 D HN 0.997 nan 8.370 nan 0.000 0.681 102 S N 3.401 119.125 115.700 0.041 0.000 2.605 102 S HA 0.521 4.990 4.470 -0.002 0.000 0.308 102 S C -0.609 174.119 174.600 0.214 0.000 1.113 102 S CA -1.066 57.201 58.200 0.112 0.000 1.049 102 S CB 0.820 64.013 63.200 -0.012 0.000 1.001 102 S HN 0.272 nan 8.310 nan 0.000 0.480 103 W N 2.054 123.269 121.300 -0.142 0.000 2.332 103 W HA 0.718 5.377 4.660 -0.002 0.000 0.351 103 W C 0.945 177.424 176.519 -0.067 0.000 1.195 103 W CA -0.412 56.853 57.345 -0.133 0.000 1.334 103 W CB 0.572 29.907 29.460 -0.208 0.000 1.206 103 W HN 1.002 nan 8.180 nan 0.000 0.637 104 G N 0.305 109.219 108.800 0.191 0.000 2.522 104 G HA2 0.174 4.133 3.960 -0.002 0.000 0.304 104 G HA3 0.174 4.133 3.960 -0.002 0.000 0.304 104 G C 0.353 175.417 174.900 0.273 0.000 1.210 104 G CA -0.429 44.762 45.100 0.152 0.000 0.960 104 G HN 0.392 nan 8.290 nan 0.000 0.497 105 Q N -0.333 119.582 119.800 0.191 0.000 2.364 105 Q HA 0.092 4.431 4.340 -0.002 0.000 0.209 105 Q C 1.473 177.628 176.000 0.258 0.000 0.977 105 Q CA 1.005 56.935 55.803 0.212 0.000 0.885 105 Q CB -0.446 28.357 28.738 0.108 0.000 0.941 105 Q HN 1.193 nan 8.270 nan 0.000 0.464 106 G N 0.198 109.107 108.800 0.182 0.000 2.758 106 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.686 106 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.686 106 G C -0.634 174.210 174.900 -0.092 0.000 1.389 106 G CA -0.150 44.871 45.100 -0.131 0.000 0.845 106 G HN 0.148 nan 8.290 nan 0.000 0.572 107 T N 0.009 114.508 114.554 -0.091 0.000 2.900 107 T HA 0.668 5.017 4.350 -0.002 0.000 0.295 107 T C 0.027 174.726 174.700 -0.002 0.000 1.044 107 T CA 0.154 62.244 62.100 -0.017 0.000 0.995 107 T CB 1.912 70.799 68.868 0.032 0.000 1.072 107 T HN 1.140 nan 8.240 nan 0.000 0.473 108 S N 1.341 117.037 115.700 -0.007 0.000 2.525 108 S HA 0.667 5.136 4.470 -0.002 0.000 0.278 108 S C -0.684 173.934 174.600 0.030 0.000 1.234 108 S CA -0.490 57.717 58.200 0.012 0.000 1.058 108 S CB 0.194 63.381 63.200 -0.021 0.000 0.983 108 S HN 0.492 nan 8.310 nan 0.000 0.495 109 V N 4.618 124.587 119.914 0.092 0.000 2.577 109 V HA 0.477 4.596 4.120 -0.002 0.000 0.303 109 V C -0.219 175.919 176.094 0.072 0.000 1.042 109 V CA -0.687 61.641 62.300 0.046 0.000 0.872 109 V CB 2.077 33.880 31.823 -0.033 0.000 0.998 109 V HN 0.888 nan 8.190 nan 0.000 0.423 110 T N 3.894 118.460 114.554 0.020 0.000 2.829 110 T HA 0.543 4.892 4.350 -0.002 0.000 0.280 110 T C -0.469 174.269 174.700 0.063 0.000 0.999 110 T CA -0.373 61.755 62.100 0.048 0.000 0.983 110 T CB 1.806 70.672 68.868 -0.003 0.000 0.968 110 T HN 0.339 nan 8.240 nan 0.000 0.446 111 V N 3.496 123.465 119.914 0.092 0.000 2.333 111 V HA 0.719 4.838 4.120 -0.002 0.000 0.274 111 V C 0.132 176.299 176.094 0.121 0.000 1.028 111 V CA -0.148 62.201 62.300 0.082 0.000 0.851 111 V CB 0.901 32.763 31.823 0.065 0.000 1.000 111 V HN 0.928 nan 8.190 nan 0.000 0.456 112 S N 3.104 118.888 115.700 0.139 0.000 2.587 112 S HA 0.400 4.869 4.470 -0.002 0.000 0.269 112 S C 0.637 175.312 174.600 0.125 0.000 1.154 112 S CA 0.007 58.306 58.200 0.164 0.000 0.824 112 S CB 2.191 65.586 63.200 0.326 0.000 1.118 112 S HN 0.515 nan 8.310 nan 0.000 0.462 113 S N 1.236 116.976 115.700 0.067 0.000 2.486 113 S HA 0.357 4.825 4.470 -0.002 0.000 0.220 113 S C 0.973 175.580 174.600 0.012 0.000 1.011 113 S CA 0.376 58.594 58.200 0.031 0.000 0.921 113 S CB -0.241 62.959 63.200 -0.001 0.000 0.785 113 S HN 1.074 nan 8.310 nan 0.000 0.517 114 A N 2.131 124.925 122.820 -0.042 0.000 2.561 114 A HA 0.351 4.669 4.320 -0.002 0.000 0.234 114 A C 0.412 178.014 177.584 0.030 0.000 1.055 114 A CA 0.030 51.963 52.037 -0.173 0.000 0.756 114 A CB 0.068 18.641 19.000 -0.711 0.000 0.986 114 A HN 0.265 nan 8.150 nan 0.000 0.505 115 S N 0.812 116.522 115.700 0.018 0.000 2.537 115 S HA 0.384 4.853 4.470 -0.002 0.000 0.275 115 S C 0.696 175.426 174.600 0.217 0.000 1.272 115 S CA 0.084 58.348 58.200 0.106 0.000 1.050 115 S CB 0.976 64.209 63.200 0.055 0.000 0.961 115 S HN 1.031 nan 8.310 nan 0.000 0.496 116 T N 2.067 116.775 114.554 0.257 0.000 2.902 116 T HA 0.284 4.633 4.350 -0.002 0.000 0.301 116 T C 0.039 174.892 174.700 0.254 0.000 1.012 116 T CA -0.085 62.201 62.100 0.309 0.000 1.151 116 T CB -0.018 68.959 68.868 0.181 0.000 0.946 116 T HN 0.675 nan 8.240 nan 0.000 0.542 117 T N 4.428 119.179 114.554 0.328 0.000 2.916 117 T HA 0.652 5.001 4.350 -0.002 0.000 0.298 117 T C -3.149 171.734 174.700 0.304 0.000 1.031 117 T CA -1.894 60.354 62.100 0.246 0.000 0.993 117 T CB 1.838 70.812 68.868 0.177 0.000 1.045 117 T HN 0.460 nan 8.240 nan 0.000 0.454 118 P HA 0.365 nan 4.420 nan 0.000 0.274 118 P C -2.560 174.789 177.300 0.082 0.000 1.237 118 P CA -1.387 61.843 63.100 0.217 0.000 0.793 118 P CB -0.121 31.668 31.700 0.147 0.000 0.977 119 P HA 0.185 nan 4.420 nan 0.000 0.281 119 P C -0.825 176.413 177.300 -0.103 0.000 1.264 119 P CA -0.261 62.809 63.100 -0.049 0.000 0.824 119 P CB 0.866 32.432 31.700 -0.224 0.000 1.092 120 S N 0.066 115.673 115.700 -0.155 0.000 2.451 120 S HA 0.416 4.885 4.470 -0.002 0.000 0.301 120 S C -0.292 173.944 174.600 -0.606 0.000 1.116 120 S CA -0.580 57.389 58.200 -0.387 0.000 1.093 120 S CB 0.821 63.786 63.200 -0.392 0.000 1.017 120 S HN 0.188 nan 8.310 nan 0.000 0.482 121 V N 4.775 124.293 119.914 -0.660 0.000 2.378 121 V HA 0.512 4.631 4.120 -0.002 0.000 0.288 121 V C -1.213 174.553 176.094 -0.547 0.000 1.016 121 V CA -0.549 61.450 62.300 -0.502 0.000 0.840 121 V CB 0.470 32.131 31.823 -0.270 0.000 0.994 121 V HN 0.724 nan 8.190 nan 0.000 0.431 122 F N 5.989 125.949 119.950 0.017 0.000 2.469 122 F HA 0.660 5.186 4.527 -0.002 0.000 0.332 122 F C -2.311 173.514 175.800 0.042 0.000 1.103 122 F CA -3.174 54.843 58.000 0.028 0.000 0.979 122 F CB 1.623 40.644 39.000 0.034 0.000 1.137 122 F HN 0.284 nan 8.300 nan 0.000 0.463 123 P HA 0.341 nan 4.420 nan 0.000 0.285 123 P C -0.939 176.466 177.300 0.175 0.000 1.259 123 P CA -0.287 62.918 63.100 0.176 0.000 0.794 123 P CB 0.917 32.701 31.700 0.140 0.000 0.940 124 L N 2.371 123.705 121.223 0.184 0.000 2.313 124 L HA 0.659 4.998 4.340 -0.002 0.000 0.273 124 L C 0.305 177.250 176.870 0.124 0.000 1.028 124 L CA -0.644 54.283 54.840 0.145 0.000 0.871 124 L CB 1.015 43.166 42.059 0.154 0.000 1.242 124 L HN 0.359 nan 8.230 nan 0.000 0.434 125 A N 4.355 127.230 122.820 0.092 0.000 2.320 125 A HA 0.901 5.219 4.320 -0.002 0.000 0.334 125 A C -2.424 175.188 177.584 0.047 0.000 1.147 125 A CA -1.518 50.561 52.037 0.070 0.000 0.820 125 A CB 0.630 19.670 19.000 0.067 0.000 1.218 125 A HN 0.412 nan 8.150 nan 0.000 0.482 126 P HA 0.149 nan 4.420 nan 0.000 0.268 126 P C 1.294 178.606 177.300 0.019 0.000 1.208 126 P CA 0.544 63.657 63.100 0.022 0.000 0.777 126 P CB 0.494 32.204 31.700 0.016 0.000 0.875 127 G N 0.800 109.608 108.800 0.013 0.000 2.659 127 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 127 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 127 G C 1.085 175.991 174.900 0.010 0.000 1.105 127 G CA 1.277 46.383 45.100 0.010 0.000 0.727 127 G HN 0.744 nan 8.290 nan 0.000 0.583 128 S N -2.284 113.423 115.700 0.012 0.000 3.186 128 S HA -0.225 4.243 4.470 -0.002 0.000 0.249 128 S C 1.011 175.616 174.600 0.008 0.000 1.453 128 S CA 1.654 59.861 58.200 0.011 0.000 3.213 128 S CB -1.642 61.564 63.200 0.010 0.000 0.764 128 S HN 1.964 nan 8.310 nan 0.000 0.474 129 A N 1.798 124.622 122.820 0.006 0.000 3.159 129 A HA 0.874 5.193 4.320 -0.002 0.000 0.330 129 A C -0.054 177.532 177.584 0.004 0.000 1.032 129 A CA 0.877 52.917 52.037 0.005 0.000 0.841 129 A CB 0.373 19.375 19.000 0.004 0.000 1.093 129 A HN 1.789 nan 8.150 nan 0.000 0.478 134 T N 2.304 116.859 114.554 0.001 0.000 2.918 134 T HA 0.730 5.079 4.350 -0.002 0.000 0.283 134 T C -0.469 174.231 174.700 -0.000 0.000 1.001 134 T CA 0.176 62.276 62.100 0.001 0.000 1.041 134 T CB 1.151 70.020 68.868 0.001 0.000 1.028 134 T HN 0.675 nan 8.240 nan 0.000 0.511 135 N N -0.055 118.645 118.700 -0.001 0.000 3.373 135 N HA 0.226 4.964 4.740 -0.002 0.000 0.275 135 N C 0.599 176.107 175.510 -0.004 0.000 1.489 135 N CA -0.042 53.007 53.050 -0.002 0.000 0.872 135 N CB 0.888 39.374 38.487 -0.002 0.000 1.555 135 N HN 0.480 nan 8.380 nan 0.000 0.500 136 S N -0.514 115.184 115.700 -0.004 0.000 2.371 136 S HA 0.190 4.659 4.470 -0.002 0.000 0.224 136 S C 0.601 175.195 174.600 -0.009 0.000 1.029 136 S CA 0.805 59.001 58.200 -0.006 0.000 0.978 136 S CB -0.063 63.134 63.200 -0.005 0.000 0.833 136 S HN 0.441 nan 8.310 nan 0.000 0.466 137 M N 1.726 121.320 119.600 -0.009 0.000 2.409 137 M HA 0.538 5.017 4.480 -0.002 0.000 0.329 137 M C -0.697 175.595 176.300 -0.014 0.000 1.180 137 M CA -0.370 54.922 55.300 -0.014 0.000 1.053 137 M CB 1.339 33.933 32.600 -0.010 0.000 1.586 137 M HN 0.087 nan 8.290 nan 0.000 0.461 138 V N 1.957 121.857 119.914 -0.024 0.000 2.668 138 V HA 0.508 4.626 4.120 -0.002 0.000 0.304 138 V C -0.998 175.071 176.094 -0.041 0.000 1.071 138 V CA -0.187 62.099 62.300 -0.024 0.000 0.894 138 V CB 2.372 34.182 31.823 -0.021 0.000 1.008 138 V HN 0.941 nan 8.190 nan 0.000 0.425 139 T N 8.171 122.707 114.554 -0.030 0.000 2.758 139 T HA 0.611 4.959 4.350 -0.002 0.000 0.285 139 T C -0.590 174.086 174.700 -0.040 0.000 0.981 139 T CA -0.321 61.753 62.100 -0.044 0.000 0.965 139 T CB 0.895 69.761 68.868 -0.004 0.000 0.927 139 T HN 0.420 nan 8.240 nan 0.000 0.448 140 L N 2.237 123.402 121.223 -0.097 0.000 2.335 140 L HA 0.922 5.261 4.340 -0.002 0.000 0.268 140 L C 0.868 177.739 176.870 0.001 0.000 1.016 140 L CA -0.417 54.396 54.840 -0.046 0.000 0.805 140 L CB 1.292 43.303 42.059 -0.081 0.000 1.311 140 L HN 0.812 nan 8.230 nan 0.000 0.456 141 G N -1.090 107.827 108.800 0.195 0.000 2.727 141 G HA2 0.549 4.507 3.960 -0.002 0.000 0.289 141 G HA3 0.549 4.507 3.960 -0.002 0.000 0.289 141 G C -2.000 173.214 174.900 0.523 0.000 1.418 141 G CA -0.348 44.965 45.100 0.355 0.000 0.818 141 G HN 0.657 nan 8.290 nan 0.000 0.486 142 c N 0.335 119.192 118.600 0.428 0.000 2.832 142 c HA 0.651 5.220 4.570 -0.002 0.000 0.383 142 c C -1.382 172.818 174.090 0.184 0.000 1.046 142 c CA -0.716 55.751 56.329 0.231 0.000 1.242 142 c CB 0.121 42.635 42.510 0.006 0.000 1.693 142 c HN 0.880 nan 8.230 nan 0.000 0.497 143 L N 6.839 128.163 121.223 0.169 0.000 2.296 143 L HA 0.807 5.145 4.340 -0.002 0.000 0.286 143 L C -0.715 176.224 176.870 0.115 0.000 1.023 143 L CA 0.024 54.973 54.840 0.181 0.000 0.812 143 L CB 1.700 43.910 42.059 0.252 0.000 1.223 143 L HN 0.530 nan 8.230 nan 0.000 0.421 144 V N 6.107 126.086 119.914 0.107 0.000 2.326 144 V HA 0.483 4.601 4.120 -0.002 0.000 0.281 144 V C -0.310 175.898 176.094 0.191 0.000 1.015 144 V CA -0.631 61.700 62.300 0.052 0.000 0.823 144 V CB 0.950 32.758 31.823 -0.025 0.000 1.009 144 V HN 0.847 nan 8.190 nan 0.000 0.436 145 K N 2.690 123.185 120.400 0.159 0.000 2.375 145 K HA 0.840 5.159 4.320 -0.002 0.000 0.249 145 K C 0.442 177.152 176.600 0.183 0.000 0.942 145 K CA -0.275 56.141 56.287 0.216 0.000 0.806 145 K CB 2.275 34.912 32.500 0.228 0.000 1.227 145 K HN 0.805 nan 8.250 nan 0.000 0.430 146 G N 1.079 109.965 108.800 0.144 0.000 2.131 146 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.223 146 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.223 146 G C -0.546 174.431 174.900 0.128 0.000 0.990 146 G CA 0.535 45.695 45.100 0.100 0.000 0.671 146 G HN 0.796 nan 8.290 nan 0.000 0.521 147 Y N -1.388 118.942 120.300 0.049 0.000 2.488 147 Y HA 0.878 5.426 4.550 -0.003 0.000 0.325 147 Y C -0.441 175.624 175.900 0.275 0.000 1.204 147 Y CA -3.158 54.949 58.100 0.010 0.000 1.229 147 Y CB 1.245 39.479 38.460 -0.377 0.000 1.274 147 Y HN 0.447 nan 8.280 nan 0.000 0.493 148 F N 3.052 123.148 119.950 0.243 0.000 2.652 148 F HA 0.538 5.064 4.527 -0.003 0.000 0.320 148 F C -3.051 173.008 175.800 0.430 0.000 1.115 148 F CA -2.003 56.178 58.000 0.300 0.000 1.053 148 F CB 2.075 41.153 39.000 0.131 0.000 1.297 148 F HN 0.484 nan 8.300 nan 0.000 0.471 149 P HA 0.289 nan 4.420 nan 0.000 0.325 149 P C -0.960 176.338 177.300 -0.002 0.000 1.298 149 P CA -0.266 62.438 63.100 -0.661 0.000 0.771 149 P CB 1.401 32.626 31.700 -0.792 0.000 1.389 150 E N 0.058 120.137 120.200 -0.202 0.000 2.345 150 E HA 0.294 4.643 4.350 -0.002 0.000 0.259 150 E C -1.777 174.803 176.600 -0.034 0.000 1.117 150 E CA -1.161 55.160 56.400 -0.131 0.000 0.913 150 E CB 0.170 29.641 29.700 -0.383 0.000 1.057 150 E HN 0.423 nan 8.360 nan 0.000 0.432 151 P HA 0.393 nan 4.420 nan 0.000 0.317 151 P C -0.932 176.391 177.300 0.039 0.000 1.301 151 P CA -0.566 62.543 63.100 0.015 0.000 0.799 151 P CB 1.512 33.198 31.700 -0.024 0.000 1.344 152 V N -1.481 118.388 119.914 -0.075 0.000 3.040 152 V HA 0.535 4.653 4.120 -0.002 0.000 0.312 152 V C -0.615 175.399 176.094 -0.133 0.000 1.115 152 V CA -0.375 61.788 62.300 -0.228 0.000 0.998 152 V CB 2.365 33.785 31.823 -0.670 0.000 1.042 152 V HN 0.621 nan 8.190 nan 0.000 0.433 153 T N 3.000 117.473 114.554 -0.134 0.000 2.841 153 T HA 0.774 5.123 4.350 -0.002 0.000 0.283 153 T C -0.942 173.681 174.700 -0.129 0.000 1.000 153 T CA -0.214 61.827 62.100 -0.098 0.000 0.977 153 T CB 1.564 70.388 68.868 -0.075 0.000 0.979 153 T HN 0.500 nan 8.240 nan 0.000 0.446 163 S N -0.332 115.380 115.700 0.021 0.000 3.419 163 S HA -0.208 4.261 4.470 -0.002 0.000 0.350 163 S C 1.366 175.976 174.600 0.017 0.000 1.128 163 S CA 1.994 60.195 58.200 0.002 0.000 0.999 163 S CB -1.185 62.014 63.200 -0.000 0.000 0.923 163 S HN 1.078 nan 8.310 nan 0.000 0.522 164 G N -0.840 107.985 108.800 0.042 0.000 2.254 164 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.225 164 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.225 164 G C 0.841 175.770 174.900 0.049 0.000 1.003 164 G CA 0.526 45.653 45.100 0.045 0.000 0.622 164 G HN 0.860 nan 8.290 nan 0.000 0.507 165 S N -0.361 115.368 115.700 0.048 0.000 2.465 165 S HA 0.096 4.565 4.470 -0.002 0.000 0.241 165 S C 0.935 175.561 174.600 0.042 0.000 1.000 165 S CA 1.007 59.230 58.200 0.038 0.000 0.964 165 S CB 0.041 63.262 63.200 0.036 0.000 0.763 165 S HN 0.519 nan 8.310 nan 0.000 0.512 166 L N 1.844 123.110 121.223 0.072 0.000 2.366 166 L HA 0.294 4.632 4.340 -0.002 0.000 0.266 166 L C 0.361 177.275 176.870 0.072 0.000 1.010 166 L CA -0.242 54.636 54.840 0.062 0.000 0.879 166 L CB 1.154 43.269 42.059 0.094 0.000 1.228 166 L HN 0.159 nan 8.230 nan 0.000 0.439 167 S N -0.492 115.221 115.700 0.022 0.000 2.733 167 S HA 0.112 4.581 4.470 -0.002 0.000 0.247 167 S C 0.502 175.075 174.600 -0.045 0.000 1.043 167 S CA -0.317 57.891 58.200 0.012 0.000 1.066 167 S CB 0.592 63.800 63.200 0.014 0.000 1.045 167 S HN 0.441 nan 8.310 nan 0.000 0.586 168 S N 1.346 117.010 115.700 -0.061 0.000 2.499 168 S HA 0.627 5.096 4.470 -0.002 0.000 0.279 168 S C 0.734 175.253 174.600 -0.136 0.000 1.219 168 S CA 0.555 58.703 58.200 -0.086 0.000 1.062 168 S CB 0.074 63.238 63.200 -0.060 0.000 0.978 168 S HN 1.657 nan 8.310 nan 0.000 0.489 172 H N 1.044 120.077 119.070 -0.061 0.000 3.078 172 H HA 0.599 5.154 4.556 -0.002 0.000 0.319 172 H C -0.644 174.509 175.328 -0.290 0.000 0.995 172 H CA -0.345 55.553 56.048 -0.250 0.000 1.417 172 H CB 1.888 31.479 29.762 -0.285 0.000 1.598 172 H HN 0.565 nan 8.280 nan 0.000 0.515 173 T N 4.486 118.922 114.554 -0.196 0.000 2.772 173 T HA 0.284 4.633 4.350 -0.002 0.000 0.288 173 T C -0.348 174.224 174.700 -0.214 0.000 0.994 173 T CA -0.625 61.450 62.100 -0.041 0.000 0.951 173 T CB 0.108 69.010 68.868 0.056 0.000 0.933 173 T HN 0.198 nan 8.240 nan 0.000 0.447 174 F N 3.450 123.478 119.950 0.130 0.000 2.375 174 F HA 0.443 4.968 4.527 -0.002 0.000 0.333 174 F C -1.695 174.159 175.800 0.090 0.000 1.104 174 F CA -2.625 55.436 58.000 0.102 0.000 1.149 174 F CB -0.239 38.817 39.000 0.094 0.000 1.190 174 F HN 0.331 nan 8.300 nan 0.000 0.533 175 P HA 0.153 nan 4.420 nan 0.000 0.269 175 P C -0.950 176.456 177.300 0.176 0.000 1.217 175 P CA -0.261 62.929 63.100 0.150 0.000 0.783 175 P CB 0.433 32.209 31.700 0.125 0.000 0.898 176 A N 1.713 124.613 122.820 0.134 0.000 2.340 176 A HA 0.498 4.816 4.320 -0.002 0.000 0.268 176 A C -0.135 177.571 177.584 0.204 0.000 1.100 176 A CA -0.328 51.809 52.037 0.166 0.000 0.803 176 A CB 0.099 19.138 19.000 0.066 0.000 1.043 176 A HN 0.459 nan 8.150 nan 0.000 0.488 177 V N 1.747 121.798 119.914 0.228 0.000 2.409 177 V HA 0.607 4.726 4.120 -0.002 0.000 0.291 177 V C -0.450 175.756 176.094 0.187 0.000 1.020 177 V CA -1.033 61.382 62.300 0.191 0.000 0.848 177 V CB 1.142 33.034 31.823 0.115 0.000 0.990 177 V HN 0.813 nan 8.190 nan 0.000 0.430 178 L N 4.854 126.160 121.223 0.137 0.000 2.500 178 L HA 0.357 4.695 4.340 -0.002 0.000 0.272 178 L C 0.404 177.205 176.870 -0.115 0.000 1.149 178 L CA 0.820 55.566 54.840 -0.156 0.000 0.897 178 L CB 0.503 42.429 42.059 -0.221 0.000 1.178 178 L HN 1.032 nan 8.230 nan 0.000 0.473 179 Q N 4.818 124.531 119.800 -0.145 0.000 2.644 179 Q HA 0.458 4.797 4.340 -0.002 0.000 0.245 179 Q C -0.222 175.705 176.000 -0.121 0.000 1.064 179 Q CA 0.127 55.876 55.803 -0.091 0.000 0.860 179 Q CB 0.307 29.019 28.738 -0.043 0.000 1.145 179 Q HN 0.980 nan 8.270 nan 0.000 0.515 184 L N 0.810 121.833 121.223 -0.333 0.000 2.319 184 L HA 0.514 4.853 4.340 -0.002 0.000 0.267 184 L C -0.911 175.755 176.870 -0.341 0.000 1.011 184 L CA -0.928 53.769 54.840 -0.239 0.000 0.818 184 L CB 1.529 43.520 42.059 -0.113 0.000 1.316 184 L HN -0.212 nan 8.230 nan 0.000 0.432 185 Y N -0.339 119.793 120.300 -0.280 0.000 2.457 185 Y HA 0.545 5.094 4.550 -0.003 0.000 0.333 185 Y C 0.148 175.824 175.900 -0.373 0.000 1.119 185 Y CA -0.499 57.333 58.100 -0.445 0.000 1.143 185 Y CB 2.295 40.223 38.460 -0.887 0.000 1.230 185 Y HN 0.368 nan 8.280 nan 0.000 0.469 186 T N 4.466 119.068 114.554 0.079 0.000 2.916 186 T HA 0.645 4.994 4.350 -0.002 0.000 0.298 186 T C -1.432 173.408 174.700 0.235 0.000 1.031 186 T CA -0.705 61.498 62.100 0.172 0.000 0.993 186 T CB 1.114 70.055 68.868 0.121 0.000 1.045 186 T HN 0.622 nan 8.240 nan 0.000 0.454 187 L N 1.659 123.052 121.223 0.284 0.000 2.409 187 L HA 0.966 5.304 4.340 -0.002 0.000 0.255 187 L C -1.216 175.786 176.870 0.220 0.000 1.027 187 L CA -0.622 54.371 54.840 0.256 0.000 0.834 187 L CB 2.276 44.501 42.059 0.277 0.000 1.426 187 L HN 0.781 nan 8.230 nan 0.000 0.411 188 S N 0.936 116.789 115.700 0.256 0.000 2.556 188 S HA 0.752 5.221 4.470 -0.002 0.000 0.271 188 S C -1.047 173.818 174.600 0.442 0.000 1.135 188 S CA -0.598 57.761 58.200 0.265 0.000 0.858 188 S CB 1.714 65.011 63.200 0.161 0.000 1.114 188 S HN 0.853 nan 8.310 nan 0.000 0.468 189 S N 0.873 116.832 115.700 0.432 0.000 2.536 189 S HA 0.832 5.301 4.470 -0.002 0.000 0.287 189 S C -0.745 174.224 174.600 0.614 0.000 1.101 189 S CA -0.317 58.213 58.200 0.551 0.000 0.950 189 S CB 1.349 64.840 63.200 0.485 0.000 1.056 189 S HN 1.497 nan 8.310 nan 0.000 0.481 190 S N 2.377 118.389 115.700 0.519 0.000 2.566 190 S HA 0.867 5.335 4.470 -0.002 0.000 0.298 190 S C -1.054 173.500 174.600 -0.078 0.000 1.083 190 S CA -0.735 57.625 58.200 0.265 0.000 0.978 190 S CB 1.599 64.993 63.200 0.324 0.000 1.073 190 S HN 0.988 nan 8.310 nan 0.000 0.491 191 V N 1.604 121.269 119.914 -0.416 0.000 2.808 191 V HA 0.701 4.819 4.120 -0.002 0.000 0.308 191 V C -1.094 174.793 176.094 -0.345 0.000 1.099 191 V CA -0.158 61.776 62.300 -0.610 0.000 0.920 191 V CB 2.261 33.267 31.823 -1.360 0.000 1.014 191 V HN 1.158 nan 8.190 nan 0.000 0.425 192 T N 6.165 120.586 114.554 -0.221 0.000 2.797 192 T HA 0.743 5.092 4.350 -0.002 0.000 0.279 192 T C -0.443 174.178 174.700 -0.131 0.000 0.991 192 T CA -0.324 61.700 62.100 -0.127 0.000 0.979 192 T CB 1.361 70.201 68.868 -0.048 0.000 0.943 192 T HN 1.125 nan 8.240 nan 0.000 0.444 193 V N 1.040 120.891 119.914 -0.105 0.000 3.160 193 V HA 0.818 4.936 4.120 -0.002 0.000 0.310 193 V C -3.200 172.864 176.094 -0.050 0.000 1.181 193 V CA -3.316 58.935 62.300 -0.082 0.000 1.047 193 V CB 1.743 33.511 31.823 -0.093 0.000 1.068 193 V HN 0.480 nan 8.190 nan 0.000 0.441 194 P HA 0.358 nan 4.420 nan 0.000 0.274 194 P C 0.576 177.865 177.300 -0.019 0.000 1.231 194 P CA 0.015 63.101 63.100 -0.024 0.000 0.790 194 P CB 0.972 32.661 31.700 -0.019 0.000 0.951 195 S N -0.510 115.182 115.700 -0.013 0.000 2.474 195 S HA -0.041 4.428 4.470 -0.002 0.000 0.235 195 S C 0.843 175.439 174.600 -0.006 0.000 0.997 195 S CA 0.802 58.997 58.200 -0.009 0.000 0.949 195 S CB -0.460 62.737 63.200 -0.006 0.000 0.766 195 S HN 0.495 nan 8.310 nan 0.000 0.517 203 S N 0.842 116.550 115.700 0.013 0.000 2.452 203 S HA -0.215 4.254 4.470 -0.002 0.000 0.253 203 S C 0.830 175.439 174.600 0.015 0.000 1.061 203 S CA 1.619 59.826 58.200 0.012 0.000 1.273 203 S CB -0.572 62.633 63.200 0.008 0.000 1.191 203 S HN 0.457 nan 8.310 nan 0.000 0.430 204 E N 0.752 120.961 120.200 0.015 0.000 2.374 204 E HA 0.337 4.686 4.350 -0.002 0.000 0.260 204 E C -0.346 176.271 176.600 0.028 0.000 1.101 204 E CA -0.162 56.250 56.400 0.019 0.000 0.907 204 E CB 0.471 30.181 29.700 0.016 0.000 1.014 204 E HN 0.149 nan 8.360 nan 0.000 0.427 205 T N 0.905 115.481 114.554 0.035 0.000 2.913 205 T HA 0.328 4.677 4.350 -0.002 0.000 0.287 205 T C -0.584 174.159 174.700 0.072 0.000 1.008 205 T CA -0.515 61.615 62.100 0.050 0.000 1.067 205 T CB 0.787 69.683 68.868 0.046 0.000 0.996 205 T HN 0.104 nan 8.240 nan 0.000 0.513 206 V N 3.272 123.247 119.914 0.102 0.000 2.447 206 V HA 0.458 4.577 4.120 -0.002 0.000 0.292 206 V C -0.202 176.033 176.094 0.235 0.000 1.021 206 V CA -0.740 61.665 62.300 0.175 0.000 0.850 206 V CB 1.849 33.765 31.823 0.154 0.000 1.005 206 V HN 0.990 nan 8.190 nan 0.000 0.426 207 T N 3.619 118.314 114.554 0.236 0.000 2.861 207 T HA 0.458 4.806 4.350 -0.002 0.000 0.287 207 T C -0.181 174.513 174.700 -0.009 0.000 1.003 207 T CA -0.466 61.705 62.100 0.118 0.000 0.977 207 T CB 1.419 70.309 68.868 0.036 0.000 0.996 207 T HN 0.914 nan 8.240 nan 0.000 0.448 208 c N 2.574 120.976 118.600 -0.330 0.000 2.358 208 c HA 0.799 5.368 4.570 -0.002 0.000 0.342 208 c C -0.200 173.626 174.090 -0.440 0.000 1.234 208 c CA -1.211 54.619 56.329 -0.832 0.000 1.969 208 c CB -0.673 40.972 42.510 -1.441 0.000 2.346 208 c HN 0.895 nan 8.230 nan 0.000 0.525 209 N N 1.318 119.778 118.700 -0.400 0.000 2.443 209 N HA 0.587 5.326 4.740 -0.002 0.000 0.269 209 N C -1.122 174.243 175.510 -0.242 0.000 0.985 209 N CA -0.497 52.407 53.050 -0.242 0.000 0.921 209 N CB 1.804 40.194 38.487 -0.162 0.000 1.195 209 N HN 0.632 nan 8.380 nan 0.000 0.492 210 V N 0.994 120.783 119.914 -0.208 0.000 2.435 210 V HA 0.831 4.949 4.120 -0.002 0.000 0.290 210 V C -0.162 175.844 176.094 -0.146 0.000 1.030 210 V CA -0.783 61.399 62.300 -0.197 0.000 0.881 210 V CB 1.215 32.908 31.823 -0.217 0.000 0.983 210 V HN 0.809 nan 8.190 nan 0.000 0.445 211 A N 3.267 126.008 122.820 -0.132 0.000 2.343 211 A HA 0.660 4.979 4.320 -0.002 0.000 0.308 211 A C -0.693 176.860 177.584 -0.052 0.000 1.092 211 A CA -0.486 51.501 52.037 -0.083 0.000 0.751 211 A CB 0.742 19.698 19.000 -0.074 0.000 1.203 211 A HN 0.997 nan 8.150 nan 0.000 0.452 212 H N 5.634 124.612 119.070 -0.153 0.000 2.791 212 H HA 0.276 4.831 4.556 -0.002 0.000 0.272 212 H C -2.027 173.249 175.328 -0.087 0.000 1.188 212 H CA -2.067 53.889 56.048 -0.153 0.000 1.436 212 H CB 1.737 31.404 29.762 -0.158 0.000 1.467 212 H HN 0.503 nan 8.280 nan 0.000 0.500 213 P HA -0.140 nan 4.420 nan 0.000 0.217 213 P C 1.327 178.463 177.300 -0.272 0.000 1.150 213 P CA 1.183 64.176 63.100 -0.179 0.000 0.832 213 P CB 0.255 31.888 31.700 -0.112 0.000 0.787 214 A N 0.728 123.281 122.820 -0.445 0.000 2.076 214 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 214 A C 2.155 179.528 177.584 -0.352 0.000 1.160 214 A CA 2.078 53.886 52.037 -0.383 0.000 0.653 214 A CB -1.164 17.613 19.000 -0.373 0.000 0.801 214 A HN 0.438 nan 8.150 nan 0.000 0.455 215 S N -2.614 112.804 115.700 -0.470 0.000 2.578 215 S HA 0.291 4.760 4.470 -0.002 0.000 0.231 215 S C 0.457 175.005 174.600 -0.088 0.000 0.994 215 S CA 0.698 58.797 58.200 -0.168 0.000 0.956 215 S CB -0.303 62.919 63.200 0.035 0.000 0.870 215 S HN 0.651 nan 8.310 nan 0.000 0.494 216 S N 1.330 116.958 115.700 -0.120 0.000 3.550 216 S HA -0.117 4.352 4.470 -0.002 0.000 0.372 216 S C -0.003 174.574 174.600 -0.038 0.000 0.966 216 S CA 1.015 59.174 58.200 -0.069 0.000 1.229 216 S CB -2.061 61.109 63.200 -0.049 0.000 0.917 216 S HN 0.832 nan 8.310 nan 0.000 0.496 217 T N 1.379 115.916 114.554 -0.028 0.000 2.916 217 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 217 T C -0.413 174.276 174.700 -0.018 0.000 1.055 217 T CA -0.872 61.225 62.100 -0.004 0.000 1.009 217 T CB 2.142 71.034 68.868 0.040 0.000 1.118 217 T HN 0.223 nan 8.240 nan 0.000 0.497 218 K N 1.080 121.461 120.400 -0.032 0.000 2.543 218 K HA 0.657 4.976 4.320 -0.002 0.000 0.255 218 K C -1.832 174.730 176.600 -0.062 0.000 0.934 218 K CA -0.705 55.550 56.287 -0.052 0.000 0.810 218 K CB 2.621 35.090 32.500 -0.050 0.000 1.315 218 K HN 0.322 nan 8.250 nan 0.000 0.433 219 V N 2.028 121.889 119.914 -0.088 0.000 2.709 219 V HA 0.369 4.488 4.120 -0.002 0.000 0.308 219 V C -1.182 174.846 176.094 -0.110 0.000 1.062 219 V CA -0.901 61.342 62.300 -0.095 0.000 0.901 219 V CB 2.177 33.929 31.823 -0.118 0.000 1.003 219 V HN 0.703 nan 8.190 nan 0.000 0.425 220 D N 3.639 123.986 120.400 -0.089 0.000 2.391 220 D HA 0.483 5.122 4.640 -0.002 0.000 0.245 220 D C -0.588 175.667 176.300 -0.075 0.000 1.069 220 D CA -0.496 53.450 54.000 -0.090 0.000 0.831 220 D CB 2.247 43.011 40.800 -0.060 0.000 1.204 220 D HN 0.216 nan 8.370 nan 0.000 0.503 221 K N 2.022 122.370 120.400 -0.087 0.000 2.579 221 K HA 0.225 4.543 4.320 -0.002 0.000 0.250 221 K C -0.413 176.180 176.600 -0.012 0.000 0.952 221 K CA -0.608 55.650 56.287 -0.047 0.000 0.857 221 K CB 2.459 34.925 32.500 -0.056 0.000 1.123 221 K HN 0.304 nan 8.250 nan 0.000 0.433 222 K N 4.361 124.773 120.400 0.020 0.000 2.298 222 K HA 0.240 4.558 4.320 -0.002 0.000 0.280 222 K C 0.353 177.002 176.600 0.083 0.000 1.032 222 K CA -0.494 55.825 56.287 0.055 0.000 0.958 222 K CB 0.588 33.115 32.500 0.044 0.000 0.978 222 K HN 0.343 nan 8.250 nan 0.000 0.472 227 P HA 0.168 nan 4.420 nan 0.000 0.263 227 P C 0.338 177.656 177.300 0.031 0.000 1.175 227 P CA 0.165 63.284 63.100 0.033 0.000 0.761 227 P CB 0.314 32.029 31.700 0.026 0.000 0.794 228 R N 0.000 120.518 120.500 0.029 0.000 2.786 228 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 228 R CA 0.000 56.115 56.100 0.026 0.000 0.921 228 R CB 0.000 30.313 30.300 0.021 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535