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 3okr_1_A DATA FIRST_RESID 6 DATA SEQUENCE GEVVAIVPAA XXXXXXXXXX PKAFYQLDGQ TLIERAVDGL LDSGVVDTVV DATA SEQUENCE VAVPADRTDE ARQILGHRAM IVAGGSNRTD TVNLALTVLS XXXEPEFVLV DATA SEQUENCE HDAARALTPP ALVARVVEAL RDGYAAVVPV LPLSDTIKAV DANGVVLGTP DATA SEQUENCE ERAGLRAVQT PQGFTTDLLL RSYQXXXXXX XXXXYTDDAS LVEHIGGQVQ DATA SEQUENCE VVDGDPLAFK ITTKLDLLLA QAIVRG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 6 G C 0.000 174.956 174.900 0.093 0.000 0.946 6 G CA 0.000 45.125 45.100 0.041 0.000 0.502 7 E N 0.177 120.410 120.200 0.056 0.000 2.418 7 E HA 0.277 4.633 4.350 0.009 0.000 0.261 7 E C -0.186 176.498 176.600 0.139 0.000 1.070 7 E CA 0.162 56.608 56.400 0.077 0.000 0.931 7 E CB 1.939 31.665 29.700 0.043 0.000 0.954 7 E HN 0.206 nan 8.360 nan 0.000 0.439 8 V N 3.442 123.438 119.914 0.137 0.000 2.409 8 V HA 0.255 4.381 4.120 0.009 0.000 0.291 8 V C 0.044 176.197 176.094 0.099 0.000 1.020 8 V CA -0.589 61.807 62.300 0.161 0.000 0.848 8 V CB 1.714 33.614 31.823 0.127 0.000 0.990 8 V HN 0.347 nan 8.190 nan 0.000 0.430 9 V N 3.501 123.476 119.914 0.103 0.000 2.815 9 V HA 0.933 5.058 4.120 0.009 0.000 0.314 9 V C 0.129 176.270 176.094 0.077 0.000 1.064 9 V CA -0.426 61.918 62.300 0.074 0.000 0.952 9 V CB 2.168 34.028 31.823 0.062 0.000 1.020 9 V HN 1.003 nan 8.190 nan 0.000 0.439 10 A N 4.496 127.354 122.820 0.062 0.000 2.374 10 A HA 0.851 5.177 4.320 0.009 0.000 0.305 10 A C -1.077 176.546 177.584 0.066 0.000 1.053 10 A CA -0.499 51.579 52.037 0.069 0.000 0.726 10 A CB 1.081 20.114 19.000 0.055 0.000 1.229 10 A HN 0.671 nan 8.150 nan 0.000 0.431 11 I N 2.320 122.937 120.570 0.079 0.000 2.377 11 I HA 0.383 4.559 4.170 0.009 0.000 0.293 11 I C -0.720 175.437 176.117 0.066 0.000 0.987 11 I CA -0.888 60.447 61.300 0.057 0.000 1.185 11 I CB 2.005 40.032 38.000 0.044 0.000 1.341 11 I HN 0.288 nan 8.210 nan 0.000 0.455 12 V N 7.706 127.639 119.914 0.033 0.000 2.250 12 V HA 0.219 4.344 4.120 0.009 0.000 0.268 12 V C -2.180 173.904 176.094 -0.016 0.000 1.043 12 V CA -1.592 60.710 62.300 0.004 0.000 0.814 12 V CB 0.783 32.592 31.823 -0.024 0.000 1.072 12 V HN 0.576 nan 8.190 nan 0.000 0.451 13 P HA 0.255 nan 4.420 nan 0.000 0.269 13 P C -0.177 177.111 177.300 -0.020 0.000 1.263 13 P CA 0.212 63.311 63.100 -0.002 0.000 0.813 13 P CB 1.141 32.853 31.700 0.020 0.000 0.868 14 A N 3.079 125.886 122.820 -0.021 0.000 3.355 14 A HA 0.666 4.991 4.320 0.009 0.000 0.290 14 A C -0.064 177.530 177.584 0.016 0.000 0.973 14 A CA -0.307 51.714 52.037 -0.028 0.000 0.933 14 A CB 0.217 19.167 19.000 -0.084 0.000 1.138 14 A HN 0.564 nan 8.150 nan 0.000 0.490 27 K N 0.335 120.776 120.400 0.068 0.000 2.059 27 K HA -0.109 4.216 4.320 0.009 0.000 0.212 27 K C 2.026 178.643 176.600 0.028 0.000 1.050 27 K CA 2.011 58.319 56.287 0.035 0.000 0.927 27 K CB -0.810 31.672 32.500 -0.030 0.000 0.714 27 K HN 0.637 nan 8.250 nan 0.000 0.447 28 A N 0.188 122.979 122.820 -0.048 0.000 1.869 28 A HA -0.157 4.168 4.320 0.009 0.000 0.218 28 A C 2.098 179.489 177.584 -0.321 0.000 1.203 28 A CA 2.280 54.147 52.037 -0.283 0.000 0.638 28 A CB -0.765 17.916 19.000 -0.530 0.000 0.831 28 A HN 0.521 nan 8.150 nan 0.000 0.450 29 F N -2.605 117.366 119.950 0.035 0.000 2.797 29 F HA 0.198 4.731 4.527 0.010 0.000 0.302 29 F C 0.818 176.635 175.800 0.028 0.000 1.130 29 F CA -0.440 57.572 58.000 0.019 0.000 1.387 29 F CB -0.551 38.454 39.000 0.009 0.000 1.107 29 F HN 0.294 nan 8.300 nan 0.000 0.577 30 Y N 2.646 123.004 120.300 0.097 0.000 2.717 30 Y HA -0.028 4.530 4.550 0.013 0.000 0.330 30 Y C 0.678 176.596 175.900 0.031 0.000 1.217 30 Y CA -0.275 57.859 58.100 0.056 0.000 1.506 30 Y CB 0.242 38.718 38.460 0.027 0.000 1.268 30 Y HN 0.042 nan 8.280 nan 0.000 0.561 31 Q N 6.930 126.202 119.800 -0.880 0.000 2.456 31 Q HA 0.269 4.614 4.340 0.009 0.000 0.234 31 Q C -1.499 174.134 176.000 -0.611 0.000 1.061 31 Q CA -0.924 54.551 55.803 -0.546 0.000 0.896 31 Q CB 0.330 28.863 28.738 -0.342 0.000 1.233 31 Q HN 0.707 nan 8.270 nan 0.000 0.506 32 L N 6.112 127.195 121.223 -0.232 0.000 2.407 32 L HA 0.107 4.452 4.340 0.009 0.000 0.282 32 L C -0.509 176.342 176.870 -0.032 0.000 1.110 32 L CA 0.110 54.943 54.840 -0.012 0.000 0.863 32 L CB 0.259 42.384 42.059 0.110 0.000 1.207 32 L HN 0.749 nan 8.230 nan 0.000 0.454 33 D N 3.900 124.283 120.400 -0.029 0.000 3.137 33 D HA -0.191 4.454 4.640 0.009 0.000 0.196 33 D C 0.863 177.144 176.300 -0.032 0.000 1.270 33 D CA 1.163 55.148 54.000 -0.024 0.000 0.716 33 D CB -1.052 39.754 40.800 0.009 0.000 0.891 33 D HN 1.161 nan 8.370 nan 0.000 0.396 34 G N 1.484 110.250 108.800 -0.057 0.000 2.259 34 G HA2 -0.236 3.730 3.960 0.009 0.000 0.217 34 G HA3 -0.236 3.730 3.960 0.009 0.000 0.217 34 G C 0.004 174.878 174.900 -0.043 0.000 1.001 34 G CA 0.180 45.255 45.100 -0.042 0.000 0.627 34 G HN 0.722 nan 8.290 nan 0.000 0.501 35 Q N 1.079 120.850 119.800 -0.049 0.000 2.347 35 Q HA 0.558 4.903 4.340 0.009 0.000 0.271 35 Q C 0.097 176.060 176.000 -0.062 0.000 1.064 35 Q CA -0.267 55.509 55.803 -0.045 0.000 0.800 35 Q CB 2.131 30.851 28.738 -0.030 0.000 1.304 35 Q HN 0.457 nan 8.270 nan 0.000 0.438 36 T N -1.341 113.177 114.554 -0.059 0.000 2.855 36 T HA 0.150 4.506 4.350 0.009 0.000 0.314 36 T C 1.283 175.949 174.700 -0.057 0.000 1.077 36 T CA -0.382 61.681 62.100 -0.062 0.000 1.095 36 T CB 0.469 69.305 68.868 -0.053 0.000 0.987 36 T HN 0.585 nan 8.240 nan 0.000 0.546 37 L N 1.225 122.426 121.223 -0.037 0.000 2.131 37 L HA -0.029 4.317 4.340 0.009 0.000 0.210 37 L C 2.572 179.380 176.870 -0.103 0.000 1.092 37 L CA 0.798 55.608 54.840 -0.049 0.000 0.759 37 L CB -0.727 41.314 42.059 -0.030 0.000 0.903 37 L HN 0.640 nan 8.230 nan 0.000 0.435 38 I N 0.421 120.896 120.570 -0.159 0.000 2.286 38 I HA -0.285 3.890 4.170 0.009 0.000 0.248 38 I C 2.487 178.531 176.117 -0.122 0.000 1.115 38 I CA 1.554 62.741 61.300 -0.188 0.000 1.392 38 I CB -0.286 37.522 38.000 -0.319 0.000 1.065 38 I HN 0.291 nan 8.210 nan 0.000 0.418 39 E N 0.044 120.184 120.200 -0.099 0.000 2.107 39 E HA -0.206 4.149 4.350 0.009 0.000 0.191 39 E C 2.368 178.944 176.600 -0.040 0.000 0.982 39 E CA 0.720 57.082 56.400 -0.065 0.000 0.809 39 E CB -0.042 29.625 29.700 -0.055 0.000 0.756 39 E HN 0.452 nan 8.360 nan 0.000 0.459 40 R N 0.297 120.774 120.500 -0.038 0.000 2.066 40 R HA -0.072 4.273 4.340 0.009 0.000 0.232 40 R C 2.502 178.801 176.300 -0.002 0.000 1.131 40 R CA 1.168 57.258 56.100 -0.017 0.000 0.955 40 R CB -0.383 29.906 30.300 -0.017 0.000 0.851 40 R HN 0.154 nan 8.270 nan 0.000 0.432 41 A N 0.926 123.735 122.820 -0.020 0.000 1.883 41 A HA -0.141 4.184 4.320 0.009 0.000 0.217 41 A C 2.403 180.030 177.584 0.072 0.000 1.186 41 A CA 1.654 53.704 52.037 0.022 0.000 0.624 41 A CB -0.690 18.244 19.000 -0.110 0.000 0.822 41 A HN 0.124 nan 8.150 nan 0.000 0.444 42 V N 0.653 120.576 119.914 0.016 0.000 2.343 42 V HA -0.259 3.866 4.120 0.009 0.000 0.247 42 V C 2.187 178.295 176.094 0.025 0.000 1.051 42 V CA 2.280 64.593 62.300 0.021 0.000 1.036 42 V CB -0.838 30.977 31.823 -0.012 0.000 0.654 42 V HN 0.505 nan 8.190 nan 0.000 0.451 43 D N 0.699 121.107 120.400 0.014 0.000 2.097 43 D HA -0.114 4.531 4.640 0.009 0.000 0.195 43 D C 2.253 178.565 176.300 0.020 0.000 0.989 43 D CA 1.718 55.728 54.000 0.016 0.000 0.827 43 D CB -0.617 40.189 40.800 0.010 0.000 0.966 43 D HN 0.469 nan 8.370 nan 0.000 0.456 44 G N 1.128 109.944 108.800 0.027 0.000 2.469 44 G HA2 -0.231 3.735 3.960 0.009 0.000 0.219 44 G HA3 -0.231 3.735 3.960 0.009 0.000 0.219 44 G C 1.841 176.738 174.900 -0.006 0.000 1.150 44 G CA 0.441 45.551 45.100 0.018 0.000 0.763 44 G HN 0.254 nan 8.290 nan 0.000 0.561 45 L N -0.252 120.974 121.223 0.004 0.000 2.083 45 L HA 0.000 4.346 4.340 0.009 0.000 0.209 45 L C 2.897 179.763 176.870 -0.007 0.000 1.083 45 L CA 0.556 55.383 54.840 -0.021 0.000 0.752 45 L CB -0.353 41.714 42.059 0.014 0.000 0.899 45 L HN 0.198 nan 8.230 nan 0.000 0.433 46 L N -0.679 120.551 121.223 0.011 0.000 2.109 46 L HA -0.163 4.183 4.340 0.009 0.000 0.207 46 L C 2.037 178.913 176.870 0.010 0.000 1.086 46 L CA 0.856 55.707 54.840 0.018 0.000 0.760 46 L CB -0.494 41.586 42.059 0.035 0.000 0.910 46 L HN 0.253 nan 8.230 nan 0.000 0.437 47 D N -0.483 119.921 120.400 0.006 0.000 2.269 47 D HA -0.121 4.525 4.640 0.009 0.000 0.208 47 D C 2.345 178.641 176.300 -0.006 0.000 0.963 47 D CA 1.340 55.342 54.000 0.003 0.000 0.864 47 D CB -0.030 40.773 40.800 0.005 0.000 0.936 47 D HN 0.305 nan 8.370 nan 0.000 0.505 48 S N 0.036 115.727 115.700 -0.016 0.000 2.407 48 S HA -0.150 4.326 4.470 0.009 0.000 0.235 48 S C 2.016 176.604 174.600 -0.020 0.000 1.036 48 S CA 1.711 59.896 58.200 -0.026 0.000 1.013 48 S CB -0.618 62.556 63.200 -0.043 0.000 0.820 48 S HN 0.373 nan 8.310 nan 0.000 0.476 49 G N -0.258 108.536 108.800 -0.011 0.000 2.179 49 G HA2 -0.301 3.664 3.960 0.009 0.000 0.260 49 G HA3 -0.301 3.664 3.960 0.009 0.000 0.260 49 G C 0.661 175.556 174.900 -0.008 0.000 0.977 49 G CA 0.600 45.696 45.100 -0.007 0.000 0.641 49 G HN 1.719 nan 8.290 nan 0.000 0.533 50 V N -2.563 117.343 119.914 -0.014 0.000 3.253 50 V HA 0.696 4.821 4.120 0.009 0.000 0.320 50 V C 0.488 176.579 176.094 -0.004 0.000 1.442 50 V CA 0.005 62.297 62.300 -0.013 0.000 1.097 50 V CB 0.880 32.683 31.823 -0.033 0.000 1.008 50 V HN 0.439 nan 8.190 nan 0.000 0.463 51 V N 1.968 121.883 119.914 0.001 0.000 2.370 51 V HA 0.472 4.597 4.120 0.009 0.000 0.283 51 V C 0.466 176.574 176.094 0.025 0.000 1.023 51 V CA -0.116 62.193 62.300 0.014 0.000 0.857 51 V CB 1.443 33.270 31.823 0.006 0.000 0.985 51 V HN 0.379 nan 8.190 nan 0.000 0.443 52 D N 2.160 122.581 120.400 0.035 0.000 2.277 52 D HA 0.093 4.738 4.640 0.009 0.000 0.209 52 D C 0.549 176.870 176.300 0.035 0.000 0.970 52 D CA 0.871 54.891 54.000 0.033 0.000 0.874 52 D CB 0.815 41.637 40.800 0.037 0.000 0.982 52 D HN 0.564 nan 8.370 nan 0.000 0.504 53 T N 0.374 114.952 114.554 0.039 0.000 2.916 53 T HA 0.476 4.831 4.350 0.009 0.000 0.305 53 T C -0.666 174.058 174.700 0.039 0.000 1.119 53 T CA -0.595 61.528 62.100 0.038 0.000 1.008 53 T CB 3.104 71.992 68.868 0.034 0.000 1.129 53 T HN -0.327 nan 8.240 nan 0.000 0.480 54 V N 2.542 122.478 119.914 0.037 0.000 2.531 54 V HA 0.595 4.720 4.120 0.009 0.000 0.301 54 V C -0.555 175.554 176.094 0.026 0.000 1.034 54 V CA -0.799 61.522 62.300 0.034 0.000 0.865 54 V CB 1.911 33.754 31.823 0.033 0.000 0.995 54 V HN 0.751 nan 8.190 nan 0.000 0.424 55 V N 5.124 125.052 119.914 0.024 0.000 2.384 55 V HA 0.494 4.619 4.120 0.009 0.000 0.287 55 V C -0.172 175.926 176.094 0.008 0.000 1.020 55 V CA -0.673 61.635 62.300 0.014 0.000 0.850 55 V CB 1.777 33.606 31.823 0.010 0.000 0.987 55 V HN 0.592 nan 8.190 nan 0.000 0.436 56 V N 4.185 124.098 119.914 -0.002 0.000 2.370 56 V HA 0.726 4.851 4.120 0.009 0.000 0.283 56 V C 0.505 176.593 176.094 -0.008 0.000 1.023 56 V CA -0.386 61.905 62.300 -0.016 0.000 0.857 56 V CB 1.618 33.419 31.823 -0.037 0.000 0.985 56 V HN 0.998 nan 8.190 nan 0.000 0.443 57 A N 5.733 128.548 122.820 -0.009 0.000 2.276 57 A HA 0.860 5.185 4.320 0.009 0.000 0.316 57 A C -0.376 177.215 177.584 0.012 0.000 1.229 57 A CA -0.429 51.610 52.037 0.004 0.000 0.851 57 A CB 1.081 20.082 19.000 0.001 0.000 1.165 57 A HN 1.189 nan 8.150 nan 0.000 0.513 58 V N -0.191 119.749 119.914 0.043 0.000 3.102 58 V HA 0.760 4.886 4.120 0.009 0.000 0.312 58 V C -3.075 173.075 176.094 0.093 0.000 1.135 58 V CA -2.924 59.432 62.300 0.094 0.000 1.022 58 V CB 1.497 33.431 31.823 0.185 0.000 1.056 58 V HN 0.594 nan 8.190 nan 0.000 0.436 59 P HA 0.213 nan 4.420 nan 0.000 0.268 59 P C 0.734 178.066 177.300 0.053 0.000 1.208 59 P CA 0.695 63.835 63.100 0.068 0.000 0.777 59 P CB 0.731 32.469 31.700 0.063 0.000 0.875 60 A N 2.371 125.209 122.820 0.030 0.000 1.940 60 A HA -0.213 4.113 4.320 0.009 0.000 0.219 60 A C 2.140 179.729 177.584 0.009 0.000 1.176 60 A CA 2.457 54.506 52.037 0.020 0.000 0.631 60 A CB -2.031 16.976 19.000 0.012 0.000 0.814 60 A HN 0.593 nan 8.150 nan 0.000 0.446 61 D N -0.418 119.980 120.400 -0.003 0.000 2.190 61 D HA -0.188 4.457 4.640 0.009 0.000 0.200 61 D C 1.922 178.191 176.300 -0.051 0.000 0.992 61 D CA 1.605 55.587 54.000 -0.029 0.000 0.854 61 D CB -0.407 40.369 40.800 -0.040 0.000 0.936 61 D HN 0.421 nan 8.370 nan 0.000 0.462 62 R N -0.803 119.676 120.500 -0.035 0.000 2.397 62 R HA 0.140 4.485 4.340 0.009 0.000 0.241 62 R C 2.164 178.502 176.300 0.064 0.000 0.914 62 R CA 0.746 56.804 56.100 -0.070 0.000 1.071 62 R CB -0.888 29.324 30.300 -0.147 0.000 1.116 62 R HN 0.452 nan 8.270 nan 0.000 0.524 63 T N 1.497 116.087 114.554 0.060 0.000 2.653 63 T HA -0.282 4.074 4.350 0.009 0.000 0.268 63 T C 1.825 176.560 174.700 0.059 0.000 1.035 63 T CA 2.589 64.730 62.100 0.068 0.000 1.154 63 T CB -0.126 68.766 68.868 0.039 0.000 0.862 63 T HN 0.538 nan 8.240 nan 0.000 0.441 64 D N 0.219 120.638 120.400 0.031 0.000 2.084 64 D HA -0.063 4.583 4.640 0.009 0.000 0.196 64 D C 1.968 178.287 176.300 0.031 0.000 0.985 64 D CA 1.578 55.591 54.000 0.021 0.000 0.826 64 D CB -0.815 39.987 40.800 0.003 0.000 0.978 64 D HN 0.786 nan 8.370 nan 0.000 0.456 65 E N -0.005 120.211 120.200 0.025 0.000 2.118 65 E HA -0.075 4.281 4.350 0.009 0.000 0.195 65 E C 2.302 178.983 176.600 0.135 0.000 0.992 65 E CA 1.145 57.570 56.400 0.042 0.000 0.804 65 E CB -0.177 29.503 29.700 -0.034 0.000 0.741 65 E HN 0.432 nan 8.360 nan 0.000 0.458 66 A N 0.942 123.889 122.820 0.211 0.000 2.015 66 A HA -0.097 4.229 4.320 0.009 0.000 0.219 66 A C 2.160 179.794 177.584 0.083 0.000 1.163 66 A CA 1.073 53.240 52.037 0.217 0.000 0.646 66 A CB -0.370 18.763 19.000 0.221 0.000 0.806 66 A HN 0.177 nan 8.150 nan 0.000 0.448 67 R N -0.562 119.975 120.500 0.061 0.000 2.073 67 R HA -0.092 4.253 4.340 0.009 0.000 0.229 67 R C 2.357 178.665 176.300 0.013 0.000 1.120 67 R CA 1.433 57.549 56.100 0.026 0.000 0.967 67 R CB -0.208 30.106 30.300 0.024 0.000 0.862 67 R HN 0.669 nan 8.270 nan 0.000 0.436 68 Q N 0.025 119.839 119.800 0.023 0.000 2.124 68 Q HA -0.170 4.175 4.340 0.009 0.000 0.202 68 Q C 2.127 178.128 176.000 0.002 0.000 0.977 68 Q CA 1.389 57.199 55.803 0.011 0.000 0.850 68 Q CB -0.027 28.721 28.738 0.016 0.000 0.901 68 Q HN 0.423 nan 8.270 nan 0.000 0.429 69 I N 0.238 120.818 120.570 0.017 0.000 2.202 69 I HA -0.258 3.917 4.170 0.009 0.000 0.242 69 I C 2.004 178.097 176.117 -0.039 0.000 1.091 69 I CA 1.165 62.466 61.300 0.001 0.000 1.368 69 I CB -0.040 37.976 38.000 0.026 0.000 1.058 69 I HN 0.168 nan 8.210 nan 0.000 0.410 70 L N -0.343 120.853 121.223 -0.046 0.000 2.416 70 L HA 0.248 4.593 4.340 0.009 0.000 0.216 70 L C 1.653 178.436 176.870 -0.146 0.000 1.098 70 L CA 0.318 55.106 54.840 -0.085 0.000 0.840 70 L CB -0.700 41.322 42.059 -0.062 0.000 0.981 70 L HN 0.421 nan 8.230 nan 0.000 0.462 71 G N 1.698 110.431 108.800 -0.111 0.000 2.632 71 G HA2 -0.474 3.491 3.960 0.009 0.000 0.322 71 G HA3 -0.474 3.491 3.960 0.009 0.000 0.322 71 G C 0.654 175.478 174.900 -0.125 0.000 1.326 71 G CA 1.137 46.160 45.100 -0.128 0.000 0.986 71 G HN 0.690 nan 8.290 nan 0.000 0.541 72 H N 0.460 119.534 119.070 0.007 0.000 2.541 72 H HA 0.079 4.640 4.556 0.009 0.000 0.289 72 H C 2.343 177.675 175.328 0.006 0.000 1.054 72 H CA 1.782 57.834 56.048 0.007 0.000 1.250 72 H CB -0.318 29.447 29.762 0.006 0.000 1.369 72 H HN 0.576 nan 8.280 nan 0.000 0.578 73 R N 0.191 120.606 120.500 -0.142 0.000 2.148 73 R HA 0.295 4.640 4.340 0.009 0.000 0.227 73 R C 0.101 176.418 176.300 0.028 0.000 1.103 73 R CA 0.850 56.952 56.100 0.004 0.000 0.983 73 R CB 0.362 30.595 30.300 -0.112 0.000 0.874 73 R HN 0.432 nan 8.270 nan 0.000 0.451 74 A N 0.920 123.743 122.820 0.005 0.000 2.513 74 A HA 0.383 4.709 4.320 0.009 0.000 0.296 74 A C -0.548 177.044 177.584 0.013 0.000 1.052 74 A CA -0.951 51.093 52.037 0.012 0.000 0.714 74 A CB 0.995 19.992 19.000 -0.005 0.000 1.279 74 A HN 0.194 nan 8.150 nan 0.000 0.397 75 M N 1.573 121.185 119.600 0.020 0.000 2.217 75 M HA 0.693 5.179 4.480 0.009 0.000 0.354 75 M C -1.047 175.260 176.300 0.012 0.000 1.225 75 M CA 0.272 55.582 55.300 0.017 0.000 1.137 75 M CB -0.083 32.528 32.600 0.019 0.000 1.576 75 M HN 0.383 nan 8.290 nan 0.000 0.461 76 I N 4.112 124.689 120.570 0.013 0.000 2.437 76 I HA 0.556 4.732 4.170 0.009 0.000 0.298 76 I C -0.074 176.052 176.117 0.015 0.000 0.984 76 I CA -0.504 60.804 61.300 0.014 0.000 1.214 76 I CB 1.834 39.848 38.000 0.024 0.000 1.365 76 I HN 0.702 nan 8.210 nan 0.000 0.469 77 V N 2.572 122.494 119.914 0.014 0.000 3.001 77 V HA 0.966 5.091 4.120 0.009 0.000 0.314 77 V C -0.067 176.039 176.094 0.019 0.000 1.099 77 V CA -0.979 61.328 62.300 0.012 0.000 0.989 77 V CB 1.557 33.382 31.823 0.003 0.000 1.040 77 V HN 0.862 nan 8.190 nan 0.000 0.434 78 A N 2.152 124.983 122.820 0.017 0.000 2.371 78 A HA 0.812 5.137 4.320 0.009 0.000 0.257 78 A C 0.876 178.471 177.584 0.018 0.000 1.089 78 A CA 0.312 52.362 52.037 0.022 0.000 0.794 78 A CB 0.334 19.345 19.000 0.018 0.000 1.029 78 A HN 1.906 nan 8.150 nan 0.000 0.488 79 G N 0.022 108.837 108.800 0.025 0.000 2.580 79 G HA2 0.558 4.523 3.960 0.009 0.000 0.225 79 G HA3 0.558 4.523 3.960 0.009 0.000 0.225 79 G C 0.382 175.291 174.900 0.016 0.000 1.521 79 G CA 0.073 45.186 45.100 0.022 0.000 1.068 79 G HN 1.541 nan 8.290 nan 0.000 0.564 80 G N -3.336 105.475 108.800 0.018 0.000 2.706 80 G HA2 0.616 4.581 3.960 0.009 0.000 0.307 80 G HA3 0.616 4.581 3.960 0.009 0.000 0.307 80 G C 0.866 175.777 174.900 0.018 0.000 1.307 80 G CA 0.863 45.972 45.100 0.016 0.000 0.790 80 G HN 0.994 nan 8.290 nan 0.000 0.503 81 S N -1.125 114.585 115.700 0.016 0.000 2.380 81 S HA 0.277 4.752 4.470 0.009 0.000 0.213 81 S C 1.551 176.161 174.600 0.017 0.000 1.037 81 S CA 2.296 60.505 58.200 0.015 0.000 1.034 81 S CB -1.251 61.957 63.200 0.013 0.000 1.022 81 S HN 1.530 nan 8.310 nan 0.000 0.418 82 N N -0.190 118.520 118.700 0.018 0.000 2.531 82 N HA 0.585 5.331 4.740 0.009 0.000 0.301 82 N C 1.563 177.089 175.510 0.026 0.000 1.310 82 N CA 0.949 54.011 53.050 0.019 0.000 0.949 82 N CB -0.664 37.832 38.487 0.016 0.000 1.111 82 N HN 0.791 nan 8.380 nan 0.000 0.565 83 R N -1.750 118.768 120.500 0.031 0.000 2.052 83 R HA 0.214 4.559 4.340 0.009 0.000 0.224 83 R C 2.984 179.326 176.300 0.069 0.000 1.165 83 R CA 2.842 58.968 56.100 0.042 0.000 0.939 83 R CB -2.079 28.246 30.300 0.041 0.000 0.834 83 R HN 1.167 nan 8.270 nan 0.000 0.435 84 T N 0.373 114.984 114.554 0.095 0.000 2.684 84 T HA -0.252 4.103 4.350 0.009 0.000 0.267 84 T C 2.203 176.996 174.700 0.155 0.000 1.032 84 T CA 3.667 65.882 62.100 0.190 0.000 1.155 84 T CB -1.581 67.362 68.868 0.125 0.000 0.857 84 T HN 0.747 nan 8.240 nan 0.000 0.457 85 D N 0.782 121.231 120.400 0.081 0.000 2.106 85 D HA -0.130 4.515 4.640 0.009 0.000 0.191 85 D C 2.430 178.744 176.300 0.024 0.000 0.997 85 D CA 2.741 56.771 54.000 0.051 0.000 0.834 85 D CB -1.602 39.217 40.800 0.032 0.000 0.956 85 D HN 0.590 nan 8.370 nan 0.000 0.448 86 T N -0.105 114.459 114.554 0.018 0.000 2.746 86 T HA -0.076 4.279 4.350 0.009 0.000 0.267 86 T C 2.416 177.092 174.700 -0.039 0.000 1.039 86 T CA 1.340 63.438 62.100 -0.004 0.000 1.142 86 T CB -0.438 68.433 68.868 0.005 0.000 0.866 86 T HN 0.322 nan 8.240 nan 0.000 0.444 87 V N 2.643 122.529 119.914 -0.046 0.000 2.324 87 V HA -0.257 3.869 4.120 0.009 0.000 0.250 87 V C 2.651 178.572 176.094 -0.289 0.000 1.060 87 V CA 1.562 63.773 62.300 -0.149 0.000 1.042 87 V CB -0.711 31.025 31.823 -0.146 0.000 0.650 87 V HN 0.525 nan 8.190 nan 0.000 0.450 88 N N -0.028 118.510 118.700 -0.270 0.000 2.043 88 N HA -0.210 4.535 4.740 0.009 0.000 0.193 88 N C 2.021 177.449 175.510 -0.136 0.000 1.037 88 N CA 2.294 55.202 53.050 -0.237 0.000 0.851 88 N CB -0.328 38.105 38.487 -0.090 0.000 1.027 88 N HN 0.492 nan 8.380 nan 0.000 0.422 89 L N 1.107 122.282 121.223 -0.080 0.000 1.971 89 L HA -0.064 4.281 4.340 0.009 0.000 0.215 89 L C 2.806 179.643 176.870 -0.056 0.000 1.072 89 L CA 2.697 57.507 54.840 -0.051 0.000 0.758 89 L CB -2.021 40.022 42.059 -0.027 0.000 0.889 89 L HN 0.341 nan 8.230 nan 0.000 0.433 90 A N -0.859 121.925 122.820 -0.060 0.000 1.873 90 A HA -0.172 4.154 4.320 0.009 0.000 0.218 90 A C 2.407 179.955 177.584 -0.061 0.000 1.193 90 A CA 2.004 54.011 52.037 -0.049 0.000 0.629 90 A CB -0.754 18.220 19.000 -0.045 0.000 0.826 90 A HN 0.675 nan 8.150 nan 0.000 0.447 91 L N -0.559 120.600 121.223 -0.107 0.000 1.978 91 L HA -0.207 4.138 4.340 0.009 0.000 0.218 91 L C 2.726 179.551 176.870 -0.076 0.000 1.075 91 L CA 2.658 57.429 54.840 -0.116 0.000 0.767 91 L CB -1.341 40.590 42.059 -0.213 0.000 0.890 91 L HN 0.435 nan 8.230 nan 0.000 0.434 92 T N -1.025 113.484 114.554 -0.075 0.000 2.721 92 T HA -0.148 4.207 4.350 0.009 0.000 0.268 92 T C 0.770 175.451 174.700 -0.032 0.000 1.038 92 T CA 0.693 62.765 62.100 -0.047 0.000 1.145 92 T CB -0.217 68.627 68.868 -0.040 0.000 0.858 92 T HN 0.014 nan 8.240 nan 0.000 0.459 93 V N 1.775 121.672 119.914 -0.029 0.000 2.572 93 V HA 0.508 4.633 4.120 0.009 0.000 0.291 93 V C 1.162 177.247 176.094 -0.015 0.000 1.039 93 V CA 0.965 63.255 62.300 -0.017 0.000 1.055 93 V CB 0.571 32.387 31.823 -0.013 0.000 0.969 93 V HN 0.565 nan 8.190 nan 0.000 0.482 94 L N 2.623 123.841 121.223 -0.010 0.000 1.254 94 L HA 0.327 4.673 4.340 0.009 0.000 0.076 94 L C 0.985 177.851 176.870 -0.006 0.000 1.544 94 L CA 0.745 55.581 54.840 -0.006 0.000 1.139 94 L CB -1.482 40.572 42.059 -0.008 0.000 2.193 94 L HN 0.932 nan 8.230 nan 0.000 0.436 100 P HA 0.346 nan 4.420 nan 0.000 0.273 100 P C 0.455 177.703 177.300 -0.086 0.000 1.250 100 P CA 0.021 63.106 63.100 -0.025 0.000 0.793 100 P CB 1.680 33.386 31.700 0.011 0.000 1.011 101 E N -0.822 119.284 120.200 -0.157 0.000 2.206 101 E HA 0.053 4.409 4.350 0.009 0.000 0.195 101 E C -0.291 175.954 176.600 -0.591 0.000 0.935 101 E CA 0.144 56.287 56.400 -0.429 0.000 0.875 101 E CB 0.151 29.480 29.700 -0.618 0.000 0.841 101 E HN 0.408 nan 8.360 nan 0.000 0.477 102 F N 0.811 120.787 119.950 0.044 0.000 2.469 102 F HA 0.423 4.956 4.527 0.010 0.000 0.332 102 F C -0.371 175.470 175.800 0.068 0.000 1.103 102 F CA -1.009 57.026 58.000 0.059 0.000 0.979 102 F CB 1.896 40.918 39.000 0.036 0.000 1.137 102 F HN -0.301 nan 8.300 nan 0.000 0.463 103 V N 4.629 124.715 119.914 0.287 0.000 2.448 103 V HA 0.431 4.557 4.120 0.009 0.000 0.295 103 V C -0.191 176.054 176.094 0.252 0.000 1.025 103 V CA -0.783 61.655 62.300 0.231 0.000 0.859 103 V CB 1.724 33.666 31.823 0.199 0.000 0.988 103 V HN 0.558 nan 8.190 nan 0.000 0.431 104 L N 5.161 126.481 121.223 0.161 0.000 2.322 104 L HA 0.680 5.025 4.340 0.009 0.000 0.279 104 L C -0.617 176.353 176.870 0.166 0.000 1.036 104 L CA -0.814 54.096 54.840 0.117 0.000 0.807 104 L CB 1.890 43.967 42.059 0.029 0.000 1.226 104 L HN 0.355 nan 8.230 nan 0.000 0.433 105 V N 1.347 121.388 119.914 0.212 0.000 2.495 105 V HA 0.425 4.550 4.120 0.009 0.000 0.298 105 V C -0.511 175.713 176.094 0.216 0.000 1.031 105 V CA -0.635 61.792 62.300 0.212 0.000 0.871 105 V CB 1.514 33.498 31.823 0.268 0.000 0.988 105 V HN 0.717 nan 8.190 nan 0.000 0.432 106 H N 2.450 121.550 119.070 0.049 0.000 2.690 106 H HA 0.399 4.958 4.556 0.005 0.000 0.368 106 H C -1.527 173.804 175.328 0.005 0.000 1.150 106 H CA -0.761 55.298 56.048 0.018 0.000 1.174 106 H CB 2.422 32.184 29.762 -0.000 0.000 1.684 106 H HN 0.715 nan 8.280 nan 0.000 0.538 107 D N 2.811 123.050 120.400 -0.267 0.000 2.313 107 D HA 0.166 4.811 4.640 0.009 0.000 0.239 107 D C 0.739 176.722 176.300 -0.529 0.000 1.142 107 D CA 0.007 53.830 54.000 -0.295 0.000 0.847 107 D CB 1.500 42.215 40.800 -0.142 0.000 1.082 107 D HN 0.693 nan 8.370 nan 0.000 0.480 108 A N 3.733 126.343 122.820 -0.349 0.000 2.125 108 A HA -0.022 4.303 4.320 0.009 0.000 0.219 108 A C 1.952 179.390 177.584 -0.243 0.000 1.156 108 A CA 1.562 53.418 52.037 -0.303 0.000 0.671 108 A CB -0.297 18.575 19.000 -0.213 0.000 0.794 108 A HN 0.627 nan 8.150 nan 0.000 0.459 109 A N -0.233 122.459 122.820 -0.214 0.000 2.119 109 A HA -0.011 4.314 4.320 0.009 0.000 0.217 109 A C 1.624 179.061 177.584 -0.244 0.000 1.153 109 A CA 0.513 52.440 52.037 -0.184 0.000 0.692 109 A CB -0.232 18.684 19.000 -0.140 0.000 0.799 109 A HN 0.474 nan 8.150 nan 0.000 0.458 110 R N 0.228 120.570 120.500 -0.264 0.000 4.680 110 R HA 0.346 4.691 4.340 0.009 0.000 0.222 110 R C 1.339 177.539 176.300 -0.167 0.000 1.803 110 R CA 0.261 56.224 56.100 -0.228 0.000 1.560 110 R CB -0.125 30.128 30.300 -0.078 0.000 1.412 110 R HN 0.418 nan 8.270 nan 0.000 0.815 111 A N 0.614 123.319 122.820 -0.192 0.000 2.019 111 A HA -0.115 4.210 4.320 0.009 0.000 0.219 111 A C 1.294 178.850 177.584 -0.047 0.000 1.164 111 A CA 1.105 53.080 52.037 -0.102 0.000 0.644 111 A CB 0.086 19.034 19.000 -0.087 0.000 0.805 111 A HN 0.304 nan 8.150 nan 0.000 0.449 112 L N 0.909 122.086 121.223 -0.077 0.000 2.728 112 L HA 0.155 4.501 4.340 0.009 0.000 0.235 112 L C 0.375 177.265 176.870 0.034 0.000 1.197 112 L CA 0.286 55.127 54.840 0.000 0.000 0.992 112 L CB -0.920 41.170 42.059 0.052 0.000 1.263 112 L HN 0.080 nan 8.230 nan 0.000 0.484 113 T N 2.254 116.832 114.554 0.039 0.000 2.871 113 T HA 0.111 4.467 4.350 0.009 0.000 0.296 113 T C -2.191 172.525 174.700 0.026 0.000 0.998 113 T CA -0.595 61.535 62.100 0.051 0.000 1.162 113 T CB 0.113 69.029 68.868 0.080 0.000 0.947 113 T HN 0.046 nan 8.240 nan 0.000 0.536 114 P HA 0.220 nan 4.420 nan 0.000 0.275 114 P C -1.946 175.343 177.300 -0.018 0.000 1.227 114 P CA -1.758 61.346 63.100 0.006 0.000 0.781 114 P CB 0.263 31.968 31.700 0.009 0.000 0.906 115 P HA -0.254 nan 4.420 nan 0.000 0.216 115 P C 1.362 178.639 177.300 -0.038 0.000 1.150 115 P CA 2.071 65.153 63.100 -0.031 0.000 0.843 115 P CB -0.323 31.367 31.700 -0.017 0.000 0.787 116 A N -0.390 122.414 122.820 -0.028 0.000 1.892 116 A HA -0.226 4.100 4.320 0.009 0.000 0.218 116 A C 2.241 179.800 177.584 -0.042 0.000 1.188 116 A CA 1.750 53.769 52.037 -0.030 0.000 0.631 116 A CB -1.739 17.249 19.000 -0.019 0.000 0.822 116 A HN 0.222 nan 8.150 nan 0.000 0.447 117 L N -0.266 120.931 121.223 -0.043 0.000 2.079 117 L HA -0.160 4.186 4.340 0.009 0.000 0.210 117 L C 2.343 179.164 176.870 -0.083 0.000 1.081 117 L CA 1.642 56.449 54.840 -0.054 0.000 0.752 117 L CB -0.194 41.838 42.059 -0.044 0.000 0.896 117 L HN 0.233 nan 8.230 nan 0.000 0.433 118 V N 0.120 119.974 119.914 -0.101 0.000 2.358 118 V HA -0.249 3.876 4.120 0.009 0.000 0.246 118 V C 2.816 178.848 176.094 -0.102 0.000 1.047 118 V CA 1.586 63.810 62.300 -0.127 0.000 1.035 118 V CB -0.903 30.832 31.823 -0.146 0.000 0.658 118 V HN 0.603 nan 8.190 nan 0.000 0.452 119 A N -0.139 122.635 122.820 -0.078 0.000 1.933 119 A HA -0.262 4.064 4.320 0.009 0.000 0.218 119 A C 2.402 179.942 177.584 -0.074 0.000 1.175 119 A CA 2.042 54.038 52.037 -0.069 0.000 0.628 119 A CB -0.571 18.399 19.000 -0.049 0.000 0.814 119 A HN 0.467 nan 8.150 nan 0.000 0.444 120 R N -0.613 119.846 120.500 -0.068 0.000 2.096 120 R HA -0.076 4.269 4.340 0.009 0.000 0.235 120 R C 1.905 178.156 176.300 -0.082 0.000 1.127 120 R CA 1.558 57.620 56.100 -0.063 0.000 0.968 120 R CB -0.264 30.004 30.300 -0.054 0.000 0.861 120 R HN 0.357 nan 8.270 nan 0.000 0.440 121 V N -0.163 119.689 119.914 -0.103 0.000 2.323 121 V HA -0.179 3.947 4.120 0.009 0.000 0.244 121 V C 2.252 178.252 176.094 -0.158 0.000 1.041 121 V CA 1.388 63.610 62.300 -0.130 0.000 1.025 121 V CB -0.048 31.687 31.823 -0.147 0.000 0.656 121 V HN 0.154 nan 8.190 nan 0.000 0.451 122 V N -0.181 119.637 119.914 -0.159 0.000 2.469 122 V HA -0.250 3.875 4.120 0.009 0.000 0.251 122 V C 2.513 178.471 176.094 -0.226 0.000 1.064 122 V CA 1.895 64.070 62.300 -0.209 0.000 1.066 122 V CB -0.703 31.027 31.823 -0.154 0.000 0.667 122 V HN 0.505 nan 8.190 nan 0.000 0.461 123 E N 0.555 120.670 120.200 -0.142 0.000 2.077 123 E HA -0.117 4.238 4.350 0.009 0.000 0.193 123 E C 2.310 178.856 176.600 -0.090 0.000 0.989 123 E CA 1.506 57.842 56.400 -0.106 0.000 0.800 123 E CB -0.700 28.963 29.700 -0.061 0.000 0.746 123 E HN 0.559 nan 8.360 nan 0.000 0.452 124 A N 0.367 123.153 122.820 -0.056 0.000 1.933 124 A HA -0.152 4.173 4.320 0.009 0.000 0.218 124 A C 2.220 179.828 177.584 0.039 0.000 1.175 124 A CA 1.168 53.245 52.037 0.067 0.000 0.628 124 A CB -0.680 18.354 19.000 0.057 0.000 0.814 124 A HN 0.233 nan 8.150 nan 0.000 0.444 125 L N -0.972 120.154 121.223 -0.161 0.000 2.046 125 L HA -0.181 4.165 4.340 0.009 0.000 0.208 125 L C 2.711 179.369 176.870 -0.354 0.000 1.077 125 L CA 1.345 55.991 54.840 -0.322 0.000 0.747 125 L CB -0.456 41.135 42.059 -0.781 0.000 0.896 125 L HN 0.342 nan 8.230 nan 0.000 0.432 126 R N -0.186 120.090 120.500 -0.372 0.000 2.280 126 R HA -0.091 4.254 4.340 0.009 0.000 0.207 126 R C 0.617 176.879 176.300 -0.064 0.000 1.043 126 R CA 0.739 56.734 56.100 -0.175 0.000 1.006 126 R CB -0.225 29.990 30.300 -0.142 0.000 0.885 126 R HN 0.336 nan 8.270 nan 0.000 0.467 127 D N -0.890 119.456 120.400 -0.089 0.000 2.325 127 D HA 0.129 4.775 4.640 0.009 0.000 0.225 127 D C 1.163 177.321 176.300 -0.236 0.000 1.096 127 D CA 0.589 54.514 54.000 -0.124 0.000 0.844 127 D CB 0.894 41.633 40.800 -0.102 0.000 0.925 127 D HN 0.383 nan 8.370 nan 0.000 0.513 128 G N -0.112 108.604 108.800 -0.140 0.000 2.313 128 G HA2 -0.271 3.694 3.960 0.009 0.000 0.215 128 G HA3 -0.271 3.694 3.960 0.009 0.000 0.215 128 G C -0.020 174.824 174.900 -0.094 0.000 1.023 128 G CA -0.632 44.384 45.100 -0.140 0.000 0.626 128 G HN 0.243 nan 8.290 nan 0.000 0.503 129 Y N 1.454 121.775 120.300 0.035 0.000 2.721 129 Y HA 0.401 4.958 4.550 0.013 0.000 0.329 129 Y C 1.707 177.653 175.900 0.075 0.000 1.211 129 Y CA 0.556 58.678 58.100 0.036 0.000 1.512 129 Y CB 0.836 39.295 38.460 -0.002 0.000 1.249 129 Y HN 0.364 nan 8.280 nan 0.000 0.549 130 A N 3.013 125.986 122.820 0.254 0.000 2.081 130 A HA 0.498 4.824 4.320 0.009 0.000 0.214 130 A C 0.970 178.705 177.584 0.253 0.000 1.158 130 A CA 0.776 52.958 52.037 0.243 0.000 0.724 130 A CB -0.077 19.042 19.000 0.199 0.000 0.826 130 A HN 0.710 nan 8.150 nan 0.000 0.463 131 A N -0.027 122.911 122.820 0.198 0.000 2.446 131 A HA 0.590 4.915 4.320 0.009 0.000 0.282 131 A C -0.929 176.625 177.584 -0.049 0.000 1.102 131 A CA -0.318 51.791 52.037 0.121 0.000 0.737 131 A CB 1.065 20.254 19.000 0.314 0.000 1.212 131 A HN 0.314 nan 8.150 nan 0.000 0.434 132 V N 2.537 122.316 119.914 -0.226 0.000 2.581 132 V HA 0.778 4.904 4.120 0.009 0.000 0.303 132 V C 0.028 175.970 176.094 -0.253 0.000 1.041 132 V CA -0.569 61.602 62.300 -0.215 0.000 0.907 132 V CB 1.593 33.307 31.823 -0.183 0.000 0.994 132 V HN 1.278 nan 8.190 nan 0.000 0.442 133 V N 2.228 122.045 119.914 -0.163 0.000 2.760 133 V HA 0.793 4.919 4.120 0.009 0.000 0.309 133 V C -2.885 173.156 176.094 -0.090 0.000 1.077 133 V CA -2.335 59.895 62.300 -0.116 0.000 0.910 133 V CB 2.408 34.199 31.823 -0.053 0.000 1.008 133 V HN 0.707 nan 8.190 nan 0.000 0.424 134 P HA 0.598 nan 4.420 nan 0.000 0.282 134 P C -0.848 176.435 177.300 -0.029 0.000 1.249 134 P CA -0.279 62.790 63.100 -0.052 0.000 0.806 134 P CB 2.226 33.898 31.700 -0.046 0.000 0.984 135 V N 3.143 123.042 119.914 -0.025 0.000 3.232 135 V HA 0.571 4.696 4.120 0.009 0.000 0.303 135 V C -1.543 174.547 176.094 -0.008 0.000 1.311 135 V CA -0.946 61.347 62.300 -0.013 0.000 1.061 135 V CB 2.306 34.118 31.823 -0.019 0.000 1.085 135 V HN 0.364 nan 8.190 nan 0.000 0.447 136 L N 3.670 124.893 121.223 -0.000 0.000 2.466 136 L HA 0.584 4.929 4.340 0.009 0.000 0.258 136 L C -2.617 174.253 176.870 0.001 0.000 0.973 136 L CA -1.639 53.203 54.840 0.003 0.000 0.826 136 L CB 3.189 45.256 42.059 0.013 0.000 1.372 136 L HN 0.500 nan 8.230 nan 0.000 0.409 137 P HA 0.235 nan 4.420 nan 0.000 0.273 137 P C -1.415 175.886 177.300 0.001 0.000 1.250 137 P CA -0.367 62.732 63.100 -0.002 0.000 0.793 137 P CB 0.665 32.363 31.700 -0.004 0.000 1.011 138 L N 0.153 121.376 121.223 -0.000 0.000 2.313 138 L HA 0.339 4.684 4.340 0.009 0.000 0.283 138 L C 1.567 178.435 176.870 -0.003 0.000 1.013 138 L CA -0.062 54.779 54.840 0.000 0.000 0.816 138 L CB 0.734 42.794 42.059 0.002 0.000 1.236 138 L HN 0.219 nan 8.230 nan 0.000 0.419 139 S N 0.049 115.746 115.700 -0.005 0.000 2.348 139 S HA -0.064 4.411 4.470 0.009 0.000 0.221 139 S C 0.422 175.017 174.600 -0.008 0.000 1.033 139 S CA 0.991 59.186 58.200 -0.009 0.000 1.010 139 S CB -0.310 62.881 63.200 -0.015 0.000 0.891 139 S HN 0.723 nan 8.310 nan 0.000 0.442 140 D N 1.881 122.277 120.400 -0.007 0.000 2.313 140 D HA 0.283 4.928 4.640 0.009 0.000 0.247 140 D C -0.175 176.123 176.300 -0.003 0.000 1.094 140 D CA 0.129 54.126 54.000 -0.005 0.000 0.925 140 D CB 0.531 41.328 40.800 -0.005 0.000 1.188 140 D HN 0.033 nan 8.370 nan 0.000 0.430 141 T N 1.865 116.417 114.554 -0.003 0.000 2.902 141 T HA 0.099 4.454 4.350 0.009 0.000 0.301 141 T C 0.592 175.291 174.700 -0.001 0.000 1.012 141 T CA -0.258 61.840 62.100 -0.002 0.000 1.151 141 T CB 0.196 69.063 68.868 -0.002 0.000 0.946 141 T HN 0.106 nan 8.240 nan 0.000 0.542 142 I N 3.820 124.390 120.570 -0.000 0.000 2.396 142 I HA 0.403 4.578 4.170 0.009 0.000 0.292 142 I C 0.579 176.696 176.117 0.001 0.000 0.999 142 I CA -0.366 60.934 61.300 0.001 0.000 1.310 142 I CB 0.870 38.871 38.000 0.002 0.000 1.404 142 I HN 0.548 nan 8.210 nan 0.000 0.496 143 K N 3.471 123.871 120.400 0.001 0.000 2.385 143 K HA 0.775 5.100 4.320 0.009 0.000 0.248 143 K C -0.784 175.817 176.600 0.002 0.000 0.955 143 K CA -0.811 55.477 56.287 0.001 0.000 0.816 143 K CB 2.658 35.159 32.500 0.000 0.000 1.250 143 K HN 0.698 nan 8.250 nan 0.000 0.434 144 A N 1.716 124.537 122.820 0.002 0.000 2.289 144 A HA 0.541 4.866 4.320 0.009 0.000 0.298 144 A C -0.652 176.933 177.584 0.002 0.000 1.208 144 A CA -0.468 51.571 52.037 0.002 0.000 0.845 144 A CB 0.388 19.389 19.000 0.002 0.000 1.125 144 A HN 0.354 nan 8.150 nan 0.000 0.517 145 V N 3.700 123.615 119.914 0.002 0.000 2.638 145 V HA 0.347 4.473 4.120 0.009 0.000 0.306 145 V C -0.468 175.627 176.094 0.001 0.000 1.052 145 V CA -0.871 61.430 62.300 0.001 0.000 0.885 145 V CB 1.830 33.654 31.823 0.001 0.000 0.999 145 V HN 1.076 nan 8.190 nan 0.000 0.424 146 D N 3.975 124.376 120.400 0.001 0.000 2.447 146 D HA 0.404 5.049 4.640 0.009 0.000 0.265 146 D C 1.239 177.540 176.300 0.001 0.000 1.250 146 D CA 0.020 54.021 54.000 0.001 0.000 1.046 146 D CB 1.101 41.902 40.800 0.001 0.000 1.095 146 D HN 0.522 nan 8.370 nan 0.000 0.555 147 A N -0.323 122.498 122.820 0.001 0.000 2.125 147 A HA -0.163 4.162 4.320 0.009 0.000 0.219 147 A C 1.480 179.064 177.584 0.001 0.000 1.156 147 A CA 1.186 53.223 52.037 0.001 0.000 0.671 147 A CB -1.025 17.975 19.000 0.001 0.000 0.794 147 A HN 0.654 nan 8.150 nan 0.000 0.459 148 N N -1.387 117.314 118.700 0.001 0.000 2.280 148 N HA 0.327 5.073 4.740 0.009 0.000 0.192 148 N C 0.899 176.409 175.510 0.000 0.000 1.109 148 N CA 0.598 53.649 53.050 0.000 0.000 0.855 148 N CB 0.425 38.912 38.487 0.000 0.000 0.974 148 N HN 0.526 nan 8.380 nan 0.000 0.482 149 G N 0.099 108.899 108.800 0.000 0.000 2.141 149 G HA2 -0.243 3.722 3.960 0.009 0.000 0.242 149 G HA3 -0.243 3.722 3.960 0.009 0.000 0.242 149 G C -0.192 174.708 174.900 0.000 0.000 0.982 149 G CA -0.222 44.878 45.100 0.000 0.000 0.662 149 G HN 0.146 nan 8.290 nan 0.000 0.527 150 V N 1.733 121.647 119.914 0.000 0.000 2.385 150 V HA 0.391 4.516 4.120 0.009 0.000 0.269 150 V C 1.327 177.421 176.094 0.000 0.000 1.043 150 V CA -0.644 61.657 62.300 0.000 0.000 0.906 150 V CB 1.554 33.378 31.823 0.000 0.000 0.995 150 V HN 0.297 nan 8.190 nan 0.000 0.467 151 V N 7.378 127.293 119.914 0.000 0.000 2.539 151 V HA -0.077 4.049 4.120 0.009 0.000 0.300 151 V C 1.306 177.401 176.094 0.001 0.000 1.019 151 V CA 0.718 63.018 62.300 0.000 0.000 1.160 151 V CB 0.235 32.058 31.823 0.000 0.000 0.901 151 V HN 0.742 nan 8.190 nan 0.000 0.481 152 L N 4.167 125.390 121.223 0.001 0.000 2.202 152 L HA 0.433 4.778 4.340 0.009 0.000 0.205 152 L C 1.099 177.970 176.870 0.001 0.000 1.083 152 L CA 1.115 55.956 54.840 0.001 0.000 0.790 152 L CB -0.061 41.999 42.059 0.001 0.000 0.942 152 L HN 0.867 nan 8.230 nan 0.000 0.452 153 G N -1.528 107.273 108.800 0.001 0.000 2.328 153 G HA2 0.214 4.180 3.960 0.009 0.000 0.295 153 G HA3 0.214 4.180 3.960 0.009 0.000 0.295 153 G C -1.274 173.627 174.900 0.001 0.000 1.413 153 G CA -0.641 44.460 45.100 0.001 0.000 0.817 153 G HN -0.294 nan 8.290 nan 0.000 0.546 154 T N 2.973 117.527 114.554 0.001 0.000 2.929 154 T HA 0.488 4.843 4.350 0.009 0.000 0.331 154 T C -2.027 172.673 174.700 0.001 0.000 1.120 154 T CA -0.865 61.235 62.100 0.000 0.000 0.973 154 T CB 1.369 70.237 68.868 -0.000 0.000 1.036 154 T HN 0.406 nan 8.240 nan 0.000 0.502 155 P HA 0.261 nan 4.420 nan 0.000 0.231 155 P C -0.105 177.195 177.300 0.001 0.000 1.756 155 P CA -0.047 63.054 63.100 0.001 0.000 0.990 155 P CB -0.480 31.221 31.700 0.002 0.000 1.973 156 E N 0.352 120.552 120.200 0.000 0.000 1.924 156 E HA 0.520 4.875 4.350 0.009 0.000 0.261 156 E C 1.038 177.637 176.600 -0.000 0.000 1.088 156 E CA -0.133 56.267 56.400 -0.000 0.000 0.909 156 E CB -0.153 29.547 29.700 -0.001 0.000 1.112 156 E HN 0.464 nan 8.360 nan 0.000 0.425 157 R N -0.617 119.883 120.500 -0.000 0.000 2.249 157 R HA 0.417 4.762 4.340 0.009 0.000 0.040 157 R C 1.481 177.781 176.300 -0.000 0.000 0.583 157 R CA 1.223 57.322 56.100 -0.000 0.000 1.589 157 R CB -1.268 29.032 30.300 0.000 0.000 0.875 157 R HN 1.483 nan 8.270 nan 0.000 0.553 158 A N 0.550 123.370 122.820 0.000 0.000 2.251 158 A HA 0.514 4.839 4.320 0.009 0.000 0.209 158 A C 1.969 179.553 177.584 -0.000 0.000 1.187 158 A CA 1.134 53.171 52.037 0.001 0.000 0.823 158 A CB -0.526 18.475 19.000 0.002 0.000 0.846 158 A HN 2.239 nan 8.150 nan 0.000 0.486 159 G N -0.230 108.569 108.800 -0.001 0.000 2.323 159 G HA2 -0.183 3.782 3.960 0.009 0.000 0.292 159 G HA3 -0.183 3.782 3.960 0.009 0.000 0.292 159 G C -0.113 174.785 174.900 -0.003 0.000 1.040 159 G CA 0.163 45.261 45.100 -0.003 0.000 0.942 159 G HN 0.294 nan 8.290 nan 0.000 0.506 160 L N -0.314 120.908 121.223 -0.001 0.000 2.483 160 L HA 0.552 4.898 4.340 0.009 0.000 0.276 160 L C 0.881 177.750 176.870 -0.000 0.000 1.213 160 L CA 0.352 55.193 54.840 0.000 0.000 0.843 160 L CB 0.515 42.575 42.059 0.002 0.000 1.107 160 L HN 0.352 nan 8.230 nan 0.000 0.487 161 R N 1.328 121.829 120.500 0.001 0.000 2.626 161 R HA 0.628 4.973 4.340 0.009 0.000 0.274 161 R C -1.201 175.102 176.300 0.006 0.000 1.031 161 R CA -0.925 55.175 56.100 0.001 0.000 0.898 161 R CB 1.808 32.105 30.300 -0.005 0.000 1.222 161 R HN 0.619 nan 8.270 nan 0.000 0.455 162 A N 2.753 125.579 122.820 0.008 0.000 2.269 162 A HA 0.482 4.808 4.320 0.009 0.000 0.302 162 A C 0.065 177.659 177.584 0.016 0.000 1.266 162 A CA -0.494 51.553 52.037 0.016 0.000 0.894 162 A CB 0.428 19.440 19.000 0.021 0.000 1.147 162 A HN 0.352 nan 8.150 nan 0.000 0.537 163 V N 3.728 123.653 119.914 0.018 0.000 2.686 163 V HA 0.163 4.288 4.120 0.009 0.000 0.295 163 V C 0.539 176.650 176.094 0.029 0.000 1.055 163 V CA 0.106 62.417 62.300 0.019 0.000 1.050 163 V CB 0.758 32.596 31.823 0.024 0.000 0.984 163 V HN 1.066 nan 8.190 nan 0.000 0.482 164 Q N 1.411 121.227 119.800 0.027 0.000 3.226 164 Q HA 0.716 5.062 4.340 0.009 0.000 0.276 164 Q C -0.362 175.668 176.000 0.051 0.000 1.029 164 Q CA -0.737 55.090 55.803 0.041 0.000 0.854 164 Q CB 2.150 30.912 28.738 0.041 0.000 1.567 164 Q HN 0.906 nan 8.270 nan 0.000 0.481 165 T N -1.928 112.677 114.554 0.085 0.000 2.883 165 T HA 0.585 4.941 4.350 0.009 0.000 0.296 165 T C -2.807 171.932 174.700 0.064 0.000 1.117 165 T CA -2.099 60.074 62.100 0.123 0.000 1.006 165 T CB 1.715 70.732 68.868 0.248 0.000 1.191 165 T HN 0.276 nan 8.240 nan 0.000 0.508 166 P HA 0.234 nan 4.420 nan 0.000 0.276 166 P C -0.905 176.353 177.300 -0.071 0.000 1.230 166 P CA -0.318 62.739 63.100 -0.072 0.000 0.776 166 P CB 0.612 32.170 31.700 -0.237 0.000 0.888 167 Q N 1.139 120.921 119.800 -0.030 0.000 2.243 167 Q HA 0.603 4.948 4.340 0.009 0.000 0.252 167 Q C 0.415 176.175 176.000 -0.399 0.000 0.909 167 Q CA -0.555 55.138 55.803 -0.183 0.000 0.922 167 Q CB 1.670 30.410 28.738 0.004 0.000 1.215 167 Q HN 0.552 nan 8.270 nan 0.000 0.427 168 G N 1.808 110.154 108.800 -0.757 0.000 2.542 168 G HA2 0.718 4.683 3.960 0.009 0.000 0.311 168 G HA3 0.718 4.683 3.960 0.009 0.000 0.311 168 G C -1.314 173.032 174.900 -0.923 0.000 1.298 168 G CA -0.326 44.407 45.100 -0.612 0.000 0.973 168 G HN 0.435 nan 8.290 nan 0.000 0.487 169 F N -0.417 119.624 119.950 0.151 0.000 2.643 169 F HA 0.537 5.068 4.527 0.007 0.000 0.314 169 F C 0.691 176.648 175.800 0.262 0.000 1.096 169 F CA -1.064 57.043 58.000 0.179 0.000 0.953 169 F CB 1.794 40.878 39.000 0.139 0.000 1.345 169 F HN 0.530 nan 8.300 nan 0.000 0.468 170 T N -2.675 112.130 114.554 0.417 0.000 2.901 170 T HA 0.170 4.525 4.350 0.009 0.000 0.301 170 T C 1.223 176.023 174.700 0.166 0.000 1.012 170 T CA 0.130 62.358 62.100 0.213 0.000 1.135 170 T CB 1.212 70.142 68.868 0.104 0.000 0.936 170 T HN 0.925 nan 8.240 nan 0.000 0.539 171 T N 0.201 114.793 114.554 0.064 0.000 2.699 171 T HA -0.286 4.070 4.350 0.009 0.000 0.268 171 T C 1.508 176.230 174.700 0.038 0.000 1.036 171 T CA 1.893 64.024 62.100 0.052 0.000 1.147 171 T CB -0.855 68.012 68.868 -0.002 0.000 0.862 171 T HN 0.739 nan 8.240 nan 0.000 0.446 172 D N 0.659 121.067 120.400 0.013 0.000 2.133 172 D HA -0.120 4.526 4.640 0.009 0.000 0.195 172 D C 1.997 178.322 176.300 0.042 0.000 0.997 172 D CA 1.222 55.232 54.000 0.016 0.000 0.840 172 D CB -0.485 40.315 40.800 0.001 0.000 0.947 172 D HN 0.381 nan 8.370 nan 0.000 0.452 173 L N -0.056 121.210 121.223 0.072 0.000 2.072 173 L HA 0.065 4.410 4.340 0.009 0.000 0.205 173 L C 2.032 178.929 176.870 0.046 0.000 1.079 173 L CA 1.309 56.198 54.840 0.082 0.000 0.752 173 L CB -1.058 41.088 42.059 0.145 0.000 0.906 173 L HN 0.238 nan 8.230 nan 0.000 0.436 174 L N -0.913 120.338 121.223 0.046 0.000 2.191 174 L HA -0.155 4.190 4.340 0.009 0.000 0.212 174 L C 2.204 179.138 176.870 0.106 0.000 1.103 174 L CA 1.662 56.480 54.840 -0.037 0.000 0.769 174 L CB -0.516 41.519 42.059 -0.040 0.000 0.908 174 L HN 0.306 nan 8.230 nan 0.000 0.438 175 L N -0.791 120.474 121.223 0.070 0.000 2.044 175 L HA -0.178 4.167 4.340 0.009 0.000 0.205 175 L C 3.118 180.045 176.870 0.095 0.000 1.075 175 L CA 1.452 56.336 54.840 0.073 0.000 0.747 175 L CB -0.828 41.247 42.059 0.026 0.000 0.903 175 L HN 0.269 nan 8.230 nan 0.000 0.435 176 R N -0.092 120.443 120.500 0.059 0.000 2.105 176 R HA -0.148 4.197 4.340 0.009 0.000 0.239 176 R C 2.198 178.519 176.300 0.035 0.000 1.135 176 R CA 1.940 58.065 56.100 0.042 0.000 0.967 176 R CB -1.791 28.526 30.300 0.029 0.000 0.861 176 R HN 0.408 nan 8.270 nan 0.000 0.442 177 S N -0.124 115.588 115.700 0.020 0.000 2.382 177 S HA -0.103 4.373 4.470 0.009 0.000 0.228 177 S C 1.208 175.715 174.600 -0.155 0.000 1.027 177 S CA 1.102 59.252 58.200 -0.082 0.000 0.991 177 S CB -0.324 62.766 63.200 -0.184 0.000 0.823 177 S HN 0.721 nan 8.310 nan 0.000 0.469 178 Y N 2.109 122.372 120.300 -0.061 0.000 2.581 178 Y HA 0.237 4.792 4.550 0.008 0.000 0.346 178 Y C 1.117 177.001 175.900 -0.026 0.000 1.147 178 Y CA -0.104 57.968 58.100 -0.047 0.000 1.353 178 Y CB -0.457 37.972 38.460 -0.051 0.000 1.187 178 Y HN 0.286 nan 8.280 nan 0.000 0.505 191 T N -0.979 113.573 114.554 -0.004 0.000 3.040 191 T HA 0.301 4.656 4.350 0.009 0.000 0.266 191 T C 0.189 174.908 174.700 0.031 0.000 1.005 191 T CA 0.725 62.834 62.100 0.016 0.000 0.906 191 T CB 0.083 68.959 68.868 0.014 0.000 1.082 191 T HN 0.452 nan 8.240 nan 0.000 0.531 192 D N 1.277 121.689 120.400 0.020 0.000 2.456 192 D HA 0.188 4.833 4.640 0.009 0.000 0.219 192 D C -0.393 175.933 176.300 0.042 0.000 1.126 192 D CA -0.261 53.765 54.000 0.043 0.000 0.890 192 D CB 0.946 41.766 40.800 0.033 0.000 1.025 192 D HN 0.216 nan 8.370 nan 0.000 0.511 193 D N 2.643 123.102 120.400 0.098 0.000 2.116 193 D HA -0.200 4.446 4.640 0.009 0.000 0.193 193 D C 2.058 178.376 176.300 0.030 0.000 0.998 193 D CA 1.672 55.712 54.000 0.066 0.000 0.836 193 D CB 0.158 41.082 40.800 0.207 0.000 0.951 193 D HN 0.524 nan 8.370 nan 0.000 0.449 194 A N 0.426 123.386 122.820 0.235 0.000 2.024 194 A HA -0.217 4.108 4.320 0.009 0.000 0.220 194 A C 2.225 179.870 177.584 0.102 0.000 1.164 194 A CA 1.641 53.840 52.037 0.269 0.000 0.643 194 A CB -0.622 18.548 19.000 0.285 0.000 0.806 194 A HN 0.134 nan 8.150 nan 0.000 0.451 195 S N 0.085 115.810 115.700 0.043 0.000 2.365 195 S HA -0.189 4.286 4.470 0.009 0.000 0.225 195 S C 1.787 176.385 174.600 -0.004 0.000 1.039 195 S CA 1.697 59.904 58.200 0.011 0.000 1.033 195 S CB -0.539 62.643 63.200 -0.029 0.000 0.887 195 S HN 0.591 nan 8.310 nan 0.000 0.447 196 L N 1.032 122.199 121.223 -0.093 0.000 2.079 196 L HA -0.097 4.249 4.340 0.009 0.000 0.210 196 L C 2.318 179.171 176.870 -0.027 0.000 1.081 196 L CA 0.892 55.663 54.840 -0.116 0.000 0.752 196 L CB -0.892 40.980 42.059 -0.312 0.000 0.896 196 L HN 0.209 nan 8.230 nan 0.000 0.433 197 V N 0.051 119.939 119.914 -0.042 0.000 2.427 197 V HA -0.237 3.888 4.120 0.009 0.000 0.248 197 V C 2.272 178.402 176.094 0.059 0.000 1.051 197 V CA 1.728 64.035 62.300 0.012 0.000 1.048 197 V CB -0.502 31.363 31.823 0.070 0.000 0.666 197 V HN 0.474 nan 8.190 nan 0.000 0.456 198 E N -1.129 119.116 120.200 0.075 0.000 2.268 198 E HA -0.182 4.173 4.350 0.009 0.000 0.195 198 E C 2.127 178.770 176.600 0.072 0.000 0.995 198 E CA 0.791 57.234 56.400 0.071 0.000 0.836 198 E CB -0.150 29.594 29.700 0.073 0.000 0.763 198 E HN 0.663 nan 8.360 nan 0.000 0.491 199 H N -0.339 118.716 119.070 -0.025 0.000 2.482 199 H HA 0.039 4.600 4.556 0.009 0.000 0.286 199 H C 1.821 177.131 175.328 -0.031 0.000 1.017 199 H CA 1.193 57.221 56.048 -0.034 0.000 1.322 199 H CB 0.513 30.241 29.762 -0.056 0.000 1.426 199 H HN 0.238 nan 8.280 nan 0.000 0.546 200 I N -0.645 119.944 120.570 0.032 0.000 3.793 200 I HA 0.271 4.447 4.170 0.009 0.000 0.315 200 I C 1.883 177.991 176.117 -0.016 0.000 1.275 200 I CA 0.936 62.231 61.300 -0.008 0.000 1.214 200 I CB -0.876 37.130 38.000 0.009 0.000 1.018 200 I HN 0.452 nan 8.210 nan 0.000 0.439 201 G N -0.503 108.289 108.800 -0.013 0.000 2.195 201 G HA2 0.095 4.060 3.960 0.009 0.000 0.224 201 G HA3 0.095 4.060 3.960 0.009 0.000 0.224 201 G C 0.865 175.779 174.900 0.022 0.000 0.990 201 G CA 0.101 45.198 45.100 -0.005 0.000 0.639 201 G HN 1.972 nan 8.290 nan 0.000 0.514 202 G N 0.024 108.847 108.800 0.039 0.000 2.441 202 G HA2 0.476 4.442 3.960 0.009 0.000 0.243 202 G HA3 0.476 4.442 3.960 0.009 0.000 0.243 202 G C 0.097 175.042 174.900 0.075 0.000 1.281 202 G CA 0.696 45.835 45.100 0.065 0.000 0.854 202 G HN 0.761 nan 8.290 nan 0.000 0.560 203 Q N 0.678 120.528 119.800 0.084 0.000 2.278 203 Q HA 0.474 4.819 4.340 0.009 0.000 0.257 203 Q C -0.657 175.397 176.000 0.089 0.000 0.928 203 Q CA -0.824 55.025 55.803 0.077 0.000 0.932 203 Q CB 1.770 30.552 28.738 0.074 0.000 1.221 203 Q HN 0.537 nan 8.270 nan 0.000 0.434 204 V N 3.335 123.287 119.914 0.063 0.000 2.459 204 V HA 0.477 4.602 4.120 0.009 0.000 0.295 204 V C -1.106 174.961 176.094 -0.045 0.000 1.029 204 V CA -0.502 61.822 62.300 0.040 0.000 0.874 204 V CB 1.791 33.660 31.823 0.077 0.000 0.985 204 V HN 0.988 nan 8.190 nan 0.000 0.438 205 Q N 3.979 123.698 119.800 -0.136 0.000 2.226 205 Q HA 0.691 5.037 4.340 0.009 0.000 0.256 205 Q C -1.244 174.600 176.000 -0.260 0.000 0.962 205 Q CA -0.348 55.268 55.803 -0.311 0.000 0.887 205 Q CB 2.091 30.348 28.738 -0.802 0.000 1.282 205 Q HN 0.791 nan 8.270 nan 0.000 0.449 206 V N 3.656 123.427 119.914 -0.240 0.000 2.667 206 V HA 0.690 4.816 4.120 0.009 0.000 0.308 206 V C -0.430 175.567 176.094 -0.163 0.000 1.048 206 V CA -0.433 61.770 62.300 -0.161 0.000 0.928 206 V CB 1.773 33.534 31.823 -0.104 0.000 1.004 206 V HN 0.736 nan 8.190 nan 0.000 0.444 207 V N 0.388 120.230 119.914 -0.121 0.000 3.113 207 V HA 0.698 4.823 4.120 0.009 0.000 0.316 207 V C -0.590 175.467 176.094 -0.063 0.000 1.125 207 V CA -1.084 61.162 62.300 -0.090 0.000 1.026 207 V CB 1.996 33.768 31.823 -0.085 0.000 1.080 207 V HN 0.682 nan 8.190 nan 0.000 0.444 208 D N 1.515 121.887 120.400 -0.047 0.000 2.389 208 D HA 0.447 5.092 4.640 0.009 0.000 0.247 208 D C 0.595 176.877 176.300 -0.029 0.000 1.128 208 D CA 0.920 54.901 54.000 -0.032 0.000 0.884 208 D CB 1.624 42.410 40.800 -0.023 0.000 1.194 208 D HN 0.948 nan 8.370 nan 0.000 0.441 209 G N 0.679 109.468 108.800 -0.018 0.000 2.928 209 G HA2 0.277 4.242 3.960 0.009 0.000 0.163 209 G HA3 0.277 4.242 3.960 0.009 0.000 0.163 209 G C -0.474 174.427 174.900 0.003 0.000 1.573 209 G CA -0.003 45.092 45.100 -0.008 0.000 1.084 209 G HN 0.524 nan 8.290 nan 0.000 0.569 210 D N -1.787 118.626 120.400 0.021 0.000 2.625 210 D HA 0.162 4.807 4.640 0.009 0.000 0.203 210 D C -2.282 174.057 176.300 0.064 0.000 1.230 210 D CA -0.879 53.140 54.000 0.032 0.000 0.784 210 D CB 1.849 42.666 40.800 0.029 0.000 1.936 210 D HN -0.055 nan 8.370 nan 0.000 0.522 211 P HA -0.090 nan 4.420 nan 0.000 0.221 211 P C 1.614 179.019 177.300 0.175 0.000 1.145 211 P CA 0.206 63.355 63.100 0.083 0.000 0.795 211 P CB 0.401 32.116 31.700 0.024 0.000 0.775 212 L N -0.610 120.710 121.223 0.162 0.000 2.275 212 L HA -0.006 4.339 4.340 0.009 0.000 0.215 212 L C 1.985 179.011 176.870 0.261 0.000 1.119 212 L CA 1.211 56.192 54.840 0.235 0.000 0.790 212 L CB -1.829 40.307 42.059 0.128 0.000 0.919 212 L HN -0.083 nan 8.230 nan 0.000 0.443 213 A N -0.600 122.325 122.820 0.176 0.000 2.276 213 A HA 0.024 4.350 4.320 0.009 0.000 0.212 213 A C 0.757 178.390 177.584 0.082 0.000 1.230 213 A CA -0.514 51.583 52.037 0.100 0.000 0.844 213 A CB -1.364 17.681 19.000 0.076 0.000 0.860 213 A HN 0.342 nan 8.150 nan 0.000 0.486 214 F N -0.702 119.261 119.950 0.021 0.000 2.586 214 F HA 0.321 4.847 4.527 -0.003 0.000 0.344 214 F C 0.375 176.181 175.800 0.009 0.000 1.188 214 F CA -0.865 57.143 58.000 0.013 0.000 1.359 214 F CB 0.499 39.502 39.000 0.006 0.000 1.129 214 F HN -0.120 nan 8.300 nan 0.000 0.609 215 K N 4.172 124.533 120.400 -0.065 0.000 2.284 215 K HA 0.307 4.632 4.320 0.009 0.000 0.287 215 K C -0.487 176.020 176.600 -0.154 0.000 1.081 215 K CA -0.347 55.849 56.287 -0.151 0.000 0.910 215 K CB 0.290 32.775 32.500 -0.026 0.000 1.088 215 K HN 0.692 nan 8.250 nan 0.000 0.478 216 I N 4.340 124.716 120.570 -0.324 0.000 2.471 216 I HA -0.066 4.109 4.170 0.009 0.000 0.294 216 I C 0.957 177.028 176.117 -0.076 0.000 1.123 216 I CA 0.331 61.528 61.300 -0.172 0.000 1.336 216 I CB 0.462 38.329 38.000 -0.222 0.000 1.430 216 I HN 0.691 nan 8.210 nan 0.000 0.533 217 T N 1.974 116.525 114.554 -0.006 0.000 3.409 217 T HA 0.049 4.405 4.350 0.009 0.000 0.242 217 T C 0.863 175.546 174.700 -0.028 0.000 1.000 217 T CA 0.195 62.279 62.100 -0.026 0.000 1.180 217 T CB 0.295 69.161 68.868 -0.003 0.000 1.210 217 T HN 0.663 nan 8.240 nan 0.000 0.373 218 T N 1.640 116.198 114.554 0.006 0.000 2.802 218 T HA 0.231 4.587 4.350 0.009 0.000 0.305 218 T C 0.993 175.687 174.700 -0.011 0.000 1.053 218 T CA -0.265 61.834 62.100 -0.002 0.000 1.058 218 T CB 0.735 69.611 68.868 0.014 0.000 0.988 218 T HN 0.035 nan 8.240 nan 0.000 0.539 219 K N 0.393 120.781 120.400 -0.020 0.000 2.103 219 K HA 0.013 4.338 4.320 0.009 0.000 0.207 219 K C 1.893 178.493 176.600 0.001 0.000 1.048 219 K CA 0.698 56.972 56.287 -0.021 0.000 0.930 219 K CB -0.763 31.728 32.500 -0.015 0.000 0.716 219 K HN 0.333 nan 8.250 nan 0.000 0.444 220 L N 1.575 122.801 121.223 0.006 0.000 2.083 220 L HA -0.175 4.171 4.340 0.009 0.000 0.209 220 L C 1.188 178.073 176.870 0.026 0.000 1.083 220 L CA 1.872 56.715 54.840 0.006 0.000 0.752 220 L CB -0.667 41.388 42.059 -0.008 0.000 0.899 220 L HN 0.210 nan 8.230 nan 0.000 0.433 221 D N -0.976 119.471 120.400 0.078 0.000 2.117 221 D HA -0.188 4.458 4.640 0.009 0.000 0.197 221 D C 2.268 178.703 176.300 0.225 0.000 0.987 221 D CA 0.845 54.986 54.000 0.235 0.000 0.829 221 D CB -0.206 40.805 40.800 0.352 0.000 0.961 221 D HN 0.143 nan 8.370 nan 0.000 0.460 222 L N 0.585 121.867 121.223 0.098 0.000 2.043 222 L HA -0.158 4.187 4.340 0.009 0.000 0.212 222 L C 2.389 179.316 176.870 0.096 0.000 1.075 222 L CA 1.144 56.023 54.840 0.065 0.000 0.752 222 L CB -1.027 41.015 42.059 -0.027 0.000 0.891 222 L HN 0.072 nan 8.230 nan 0.000 0.432 223 L N -1.538 119.724 121.223 0.065 0.000 2.027 223 L HA -0.167 4.178 4.340 0.009 0.000 0.206 223 L C 2.368 179.267 176.870 0.049 0.000 1.074 223 L CA 1.364 56.233 54.840 0.049 0.000 0.745 223 L CB -0.427 41.645 42.059 0.022 0.000 0.898 223 L HN 0.196 nan 8.230 nan 0.000 0.433 224 L N -0.843 120.400 121.223 0.033 0.000 2.042 224 L HA -0.244 4.102 4.340 0.009 0.000 0.210 224 L C 2.511 179.447 176.870 0.110 0.000 1.076 224 L CA 1.649 56.480 54.840 -0.016 0.000 0.749 224 L CB -0.499 41.433 42.059 -0.213 0.000 0.893 224 L HN 0.445 nan 8.230 nan 0.000 0.432 225 A N -0.574 122.400 122.820 0.256 0.000 1.858 225 A HA -0.286 4.040 4.320 0.009 0.000 0.216 225 A C 2.016 179.697 177.584 0.161 0.000 1.190 225 A CA 1.745 53.959 52.037 0.294 0.000 0.617 225 A CB -0.626 18.527 19.000 0.256 0.000 0.827 225 A HN 0.555 nan 8.150 nan 0.000 0.443 226 Q N -0.526 119.351 119.800 0.128 0.000 1.998 226 Q HA -0.224 4.121 4.340 0.009 0.000 0.209 226 Q C 2.434 178.475 176.000 0.068 0.000 1.002 226 Q CA 2.031 57.889 55.803 0.092 0.000 0.858 226 Q CB -0.562 28.226 28.738 0.083 0.000 0.932 226 Q HN 0.675 nan 8.270 nan 0.000 0.416 227 A N 0.589 123.441 122.820 0.055 0.000 1.915 227 A HA -0.271 4.054 4.320 0.009 0.000 0.220 227 A C 2.066 179.673 177.584 0.039 0.000 1.198 227 A CA 1.976 54.033 52.037 0.035 0.000 0.647 227 A CB -0.931 18.078 19.000 0.015 0.000 0.825 227 A HN 0.399 nan 8.150 nan 0.000 0.456 228 I N -1.511 119.093 120.570 0.057 0.000 2.193 228 I HA -0.152 4.024 4.170 0.009 0.000 0.240 228 I C 2.300 178.452 176.117 0.058 0.000 1.084 228 I CA 1.130 62.466 61.300 0.061 0.000 1.365 228 I CB -0.340 37.720 38.000 0.101 0.000 1.064 228 I HN 0.196 nan 8.210 nan 0.000 0.410 229 V N 2.223 122.179 119.914 0.069 0.000 2.867 229 V HA -0.160 3.966 4.120 0.009 0.000 0.260 229 V C 1.969 178.088 176.094 0.040 0.000 1.099 229 V CA 1.552 63.886 62.300 0.056 0.000 1.122 229 V CB -0.685 31.174 31.823 0.061 0.000 0.708 229 V HN 0.484 nan 8.190 nan 0.000 0.490 230 R N -0.651 119.872 120.500 0.038 0.000 2.662 230 R HA 0.303 4.648 4.340 0.009 0.000 0.396 230 R C 0.463 176.777 176.300 0.024 0.000 1.096 230 R CA 0.304 56.421 56.100 0.028 0.000 1.081 230 R CB -0.014 30.303 30.300 0.028 0.000 1.382 230 R HN 0.329 nan 8.270 nan 0.000 0.580 231 G N 0.000 108.815 108.800 0.025 0.000 5.446 231 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 231 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 231 G CA 0.000 45.111 45.100 0.019 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925