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 1z5u_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLNPGTNVAK LAEQAPVHWV SVAQIENSLT GRPPMAVGFD IDDTVLFSSP DATA SEQUENCE GFWRGKKTYS PDSDDYLKNP AFWEKMNNGW DEFSIPKEAA RQLIDMHVRR DATA SEQUENCE GDSIYFVTGR SQTKTETVSK TLADNFHIPA ANMNPVIFAG DKPEQNTKVQ DATA SEQUENCE WLQEKNMRIF YGDSDNDITA ARDCGIRGIR ILRAANSTYK PLPQAGAFGE DATA SEQUENCE EVIVNSEY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.702 174.700 0.003 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.870 68.868 0.004 0.000 0.612 8 L N 1.712 122.936 121.223 0.002 0.000 2.179 8 L HA 0.557 4.897 4.340 -0.000 0.000 0.208 8 L C 0.220 177.091 176.870 0.001 0.000 1.096 8 L CA 1.466 56.307 54.840 0.001 0.000 0.779 8 L CB 0.083 42.143 42.059 0.001 0.000 0.922 8 L HN 0.172 nan 8.230 nan 0.000 0.443 9 N N 0.427 119.127 118.700 0.001 0.000 2.841 9 N HA 0.274 5.014 4.740 -0.000 0.000 0.257 9 N C -1.682 173.829 175.510 0.001 0.000 1.396 9 N CA -0.546 52.505 53.050 0.001 0.000 0.823 9 N CB 0.916 39.404 38.487 0.000 0.000 1.162 9 N HN 0.256 nan 8.380 nan 0.000 0.503 10 P HA 0.014 nan 4.420 nan 0.000 0.217 10 P C 0.780 178.081 177.300 0.002 0.000 1.150 10 P CA 0.886 63.988 63.100 0.002 0.000 0.832 10 P CB 0.564 32.266 31.700 0.003 0.000 0.787 11 G N -0.884 107.917 108.800 0.002 0.000 2.750 11 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.228 11 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.228 11 G C -0.522 174.380 174.900 0.002 0.000 1.367 11 G CA -0.065 45.036 45.100 0.002 0.000 0.871 11 G HN 0.665 nan 8.290 nan 0.000 0.560 12 T N -1.054 113.501 114.554 0.002 0.000 2.693 12 T HA 0.647 4.997 4.350 -0.000 0.000 0.304 12 T C -0.868 173.834 174.700 0.003 0.000 1.471 12 T CA 0.567 62.669 62.100 0.003 0.000 0.993 12 T CB 1.438 70.308 68.868 0.003 0.000 1.554 12 T HN 2.107 nan 8.240 nan 0.000 0.496 13 N N -0.334 118.368 118.700 0.004 0.000 2.525 13 N HA 0.472 5.212 4.740 -0.000 0.000 0.270 13 N C 0.415 175.927 175.510 0.004 0.000 1.321 13 N CA -0.653 52.399 53.050 0.004 0.000 0.797 13 N CB 1.121 39.610 38.487 0.004 0.000 1.529 13 N HN 0.292 nan 8.380 nan 0.000 0.491 14 V N 0.104 120.020 119.914 0.004 0.000 2.626 14 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 14 V C 2.095 178.192 176.094 0.006 0.000 1.067 14 V CA 2.318 64.621 62.300 0.004 0.000 1.081 14 V CB -1.142 30.682 31.823 0.003 0.000 0.686 14 V HN 0.853 nan 8.190 nan 0.000 0.468 15 A N -0.104 122.720 122.820 0.006 0.000 1.902 15 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 15 A C 2.195 179.786 177.584 0.010 0.000 1.181 15 A CA 2.228 54.270 52.037 0.008 0.000 0.623 15 A CB -0.554 18.451 19.000 0.008 0.000 0.818 15 A HN 0.515 nan 8.150 nan 0.000 0.443 16 K N 0.049 120.454 120.400 0.010 0.000 2.097 16 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 16 K C 1.684 178.291 176.600 0.012 0.000 1.050 16 K CA 1.196 57.490 56.287 0.012 0.000 0.938 16 K CB -0.546 31.960 32.500 0.010 0.000 0.718 16 K HN 0.461 nan 8.250 nan 0.000 0.442 17 L N -0.349 120.879 121.223 0.009 0.000 2.201 17 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 17 L C 2.061 178.936 176.870 0.009 0.000 1.105 17 L CA 1.207 56.051 54.840 0.007 0.000 0.775 17 L CB -0.327 41.734 42.059 0.004 0.000 0.913 17 L HN 0.233 nan 8.230 nan 0.000 0.440 18 A N -1.173 121.654 122.820 0.011 0.000 2.303 18 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 18 A C 0.936 178.533 177.584 0.021 0.000 1.205 18 A CA -0.298 51.747 52.037 0.013 0.000 0.875 18 A CB -0.155 18.852 19.000 0.010 0.000 0.910 18 A HN 0.309 nan 8.150 nan 0.000 0.501 19 E N 1.281 121.495 120.200 0.024 0.000 2.529 19 E HA 0.037 4.386 4.350 -0.000 0.000 0.259 19 E C -0.606 176.022 176.600 0.047 0.000 0.966 19 E CA 0.366 56.785 56.400 0.032 0.000 0.937 19 E CB 0.275 29.992 29.700 0.028 0.000 0.923 19 E HN 0.316 nan 8.360 nan 0.000 0.468 20 Q N 1.738 121.573 119.800 0.059 0.000 2.353 20 Q HA 0.455 4.795 4.340 -0.000 0.000 0.268 20 Q C -0.896 175.162 176.000 0.098 0.000 1.045 20 Q CA -0.753 55.106 55.803 0.094 0.000 0.811 20 Q CB 2.101 30.903 28.738 0.106 0.000 1.305 20 Q HN 0.629 nan 8.270 nan 0.000 0.447 21 A N 3.703 126.601 122.820 0.131 0.000 2.388 21 A HA 0.441 4.761 4.320 -0.000 0.000 0.257 21 A C -1.853 175.783 177.584 0.087 0.000 1.095 21 A CA -1.043 51.050 52.037 0.094 0.000 0.791 21 A CB -0.221 18.838 19.000 0.098 0.000 1.029 21 A HN 0.422 nan 8.150 nan 0.000 0.489 22 P HA 0.252 nan 4.420 nan 0.000 0.256 22 P C -0.925 176.359 177.300 -0.027 0.000 1.688 22 P CA 0.258 63.368 63.100 0.018 0.000 1.162 22 P CB -0.008 31.694 31.700 0.003 0.000 1.870 23 V N 2.938 122.822 119.914 -0.049 0.000 2.680 23 V HA 0.221 4.341 4.120 -0.000 0.000 0.309 23 V C 0.307 176.285 176.094 -0.192 0.000 1.052 23 V CA -0.856 61.303 62.300 -0.235 0.000 0.908 23 V CB 1.991 33.469 31.823 -0.575 0.000 1.001 23 V HN 0.485 nan 8.190 nan 0.000 0.431 24 H N 3.555 122.455 119.070 -0.282 0.000 3.008 24 H HA 0.223 4.779 4.556 -0.000 0.000 0.268 24 H C -0.935 174.295 175.328 -0.164 0.000 1.323 24 H CA -0.647 55.316 56.048 -0.140 0.000 1.401 24 H CB 0.209 29.926 29.762 -0.075 0.000 1.556 24 H HN 0.651 nan 8.280 nan 0.000 0.502 25 W N 5.067 126.502 121.300 0.225 0.000 2.251 25 W HA 0.333 4.993 4.660 -0.000 0.000 0.329 25 W C -0.301 176.277 176.519 0.098 0.000 1.234 25 W CA -0.364 57.045 57.345 0.107 0.000 1.228 25 W CB 1.092 30.602 29.460 0.083 0.000 1.135 25 W HN 0.309 nan 8.180 nan 0.000 0.576 26 V N -0.414 119.677 119.914 0.294 0.000 3.188 26 V HA 0.806 4.926 4.120 -0.000 0.000 0.305 26 V C -0.382 175.798 176.094 0.144 0.000 1.232 26 V CA -1.166 61.231 62.300 0.162 0.000 1.043 26 V CB 1.327 33.169 31.823 0.031 0.000 1.068 26 V HN 0.565 nan 8.190 nan 0.000 0.439 27 S N 0.591 116.348 115.700 0.095 0.000 2.704 27 S HA 0.676 5.146 4.470 -0.000 0.000 0.305 27 S C 0.738 175.364 174.600 0.043 0.000 1.107 27 S CA -0.105 58.132 58.200 0.061 0.000 0.993 27 S CB 1.516 64.741 63.200 0.042 0.000 1.110 27 S HN 1.099 nan 8.310 nan 0.000 0.534 28 V N 1.340 121.265 119.914 0.019 0.000 2.343 28 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 28 V C 2.980 179.074 176.094 -0.001 0.000 1.051 28 V CA 2.435 64.737 62.300 0.003 0.000 1.036 28 V CB -1.687 30.123 31.823 -0.022 0.000 0.654 28 V HN 1.014 nan 8.190 nan 0.000 0.451 29 A N -0.731 122.090 122.820 0.002 0.000 1.940 29 A HA -0.305 4.014 4.320 -0.000 0.000 0.219 29 A C 2.177 179.767 177.584 0.011 0.000 1.176 29 A CA 2.048 54.086 52.037 0.001 0.000 0.631 29 A CB -0.472 18.531 19.000 0.005 0.000 0.814 29 A HN 0.651 nan 8.150 nan 0.000 0.446 30 Q N -0.743 119.072 119.800 0.026 0.000 2.167 30 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 30 Q C 1.989 178.008 176.000 0.032 0.000 0.970 30 Q CA 1.284 57.109 55.803 0.036 0.000 0.855 30 Q CB -0.257 28.516 28.738 0.058 0.000 0.911 30 Q HN 0.750 nan 8.270 nan 0.000 0.438 31 I N 0.725 121.313 120.570 0.031 0.000 2.202 31 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 31 I C 2.523 178.645 176.117 0.008 0.000 1.091 31 I CA 1.135 62.456 61.300 0.035 0.000 1.368 31 I CB -0.239 37.806 38.000 0.075 0.000 1.058 31 I HN 0.284 nan 8.210 nan 0.000 0.410 32 E N 1.389 121.578 120.200 -0.019 0.000 2.058 32 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 32 E C 2.077 178.668 176.600 -0.015 0.000 0.997 32 E CA 1.609 57.983 56.400 -0.043 0.000 0.801 32 E CB -0.230 29.439 29.700 -0.051 0.000 0.746 32 E HN 0.418 nan 8.360 nan 0.000 0.450 33 N N 0.330 119.030 118.700 -0.001 0.000 2.149 33 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 33 N C 1.938 177.456 175.510 0.013 0.000 1.019 33 N CA 1.857 54.911 53.050 0.007 0.000 0.857 33 N CB -0.158 38.338 38.487 0.014 0.000 0.997 33 N HN 0.226 nan 8.380 nan 0.000 0.426 34 S N 0.077 115.787 115.700 0.018 0.000 2.474 34 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 34 S C 1.782 176.393 174.600 0.019 0.000 0.997 34 S CA 0.390 58.603 58.200 0.022 0.000 0.949 34 S CB -0.236 62.980 63.200 0.026 0.000 0.766 34 S HN 0.355 nan 8.310 nan 0.000 0.517 35 L N 1.556 122.788 121.223 0.015 0.000 2.700 35 L HA 0.214 4.554 4.340 -0.000 0.000 0.234 35 L C 0.109 176.988 176.870 0.014 0.000 1.156 35 L CA -0.258 54.594 54.840 0.019 0.000 0.946 35 L CB -0.441 41.632 42.059 0.023 0.000 1.216 35 L HN 0.156 nan 8.230 nan 0.000 0.493 36 T N 0.916 115.476 114.554 0.011 0.000 2.871 36 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 36 T C 1.296 176.003 174.700 0.012 0.000 0.998 36 T CA 1.100 63.205 62.100 0.009 0.000 1.162 36 T CB 0.907 69.780 68.868 0.009 0.000 0.947 36 T HN 0.624 nan 8.240 nan 0.000 0.536 37 G N 3.621 112.428 108.800 0.012 0.000 2.253 37 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.251 37 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.251 37 G C 0.297 175.206 174.900 0.016 0.000 0.998 37 G CA -0.354 44.754 45.100 0.013 0.000 0.621 37 G HN 0.703 nan 8.290 nan 0.000 0.524 38 R N 1.971 122.483 120.500 0.020 0.000 2.389 38 R HA 0.373 4.713 4.340 -0.000 0.000 0.295 38 R C -1.721 174.596 176.300 0.028 0.000 1.075 38 R CA -0.866 55.248 56.100 0.024 0.000 1.005 38 R CB 0.622 30.939 30.300 0.028 0.000 0.987 38 R HN 0.313 nan 8.270 nan 0.000 0.452 39 P HA 0.148 nan 4.420 nan 0.000 0.273 39 P C -2.507 174.816 177.300 0.040 0.000 1.250 39 P CA -1.291 61.826 63.100 0.030 0.000 0.793 39 P CB -0.307 31.408 31.700 0.025 0.000 1.011 40 P HA 0.047 nan 4.420 nan 0.000 0.266 40 P C -0.035 177.299 177.300 0.056 0.000 1.186 40 P CA 0.869 64.002 63.100 0.054 0.000 0.767 40 P CB 0.087 31.815 31.700 0.047 0.000 0.820 41 M N 0.187 119.828 119.600 0.069 0.000 3.079 41 M HA 0.815 5.295 4.480 -0.000 0.000 0.277 41 M C -1.627 174.719 176.300 0.076 0.000 1.317 41 M CA -1.343 53.995 55.300 0.064 0.000 0.793 41 M CB 1.846 34.478 32.600 0.053 0.000 1.690 41 M HN 0.172 nan 8.290 nan 0.000 0.451 42 A N 1.510 124.381 122.820 0.085 0.000 2.292 42 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 42 A C -0.447 177.178 177.584 0.067 0.000 1.206 42 A CA -0.596 51.528 52.037 0.145 0.000 0.835 42 A CB 0.685 19.811 19.000 0.209 0.000 1.164 42 A HN 1.256 nan 8.150 nan 0.000 0.505 43 V N 0.009 119.949 119.914 0.044 0.000 2.876 43 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 43 V C 0.065 176.155 176.094 -0.007 0.000 1.085 43 V CA -0.093 62.148 62.300 -0.099 0.000 0.945 43 V CB 1.502 33.095 31.823 -0.383 0.000 1.017 43 V HN 1.388 nan 8.190 nan 0.000 0.428 44 G N 1.924 110.703 108.800 -0.035 0.000 2.524 44 G HA2 0.782 4.742 3.960 -0.000 0.000 0.310 44 G HA3 0.782 4.742 3.960 -0.000 0.000 0.310 44 G C -1.796 172.961 174.900 -0.239 0.000 1.279 44 G CA -0.664 44.512 45.100 0.127 0.000 0.974 44 G HN 0.576 nan 8.290 nan 0.000 0.484 45 F N 0.094 119.958 119.950 -0.143 0.000 2.532 45 F HA 0.389 4.916 4.527 -0.000 0.000 0.321 45 F C 0.270 176.018 175.800 -0.087 0.000 1.089 45 F CA -0.885 56.985 58.000 -0.216 0.000 0.926 45 F CB 2.413 41.399 39.000 -0.023 0.000 1.168 45 F HN 0.549 nan 8.300 nan 0.000 0.459 46 D N 1.369 121.731 120.400 -0.063 0.000 2.377 46 D HA 0.293 4.933 4.640 -0.000 0.000 0.245 46 D C 0.624 177.062 176.300 0.230 0.000 1.196 46 D CA 0.148 54.241 54.000 0.154 0.000 0.962 46 D CB 0.858 41.719 40.800 0.101 0.000 1.127 46 D HN 0.466 nan 8.370 nan 0.000 0.471 47 I N -0.455 120.231 120.570 0.193 0.000 2.962 47 I HA 0.042 4.212 4.170 -0.000 0.000 0.246 47 I C 0.239 176.441 176.117 0.141 0.000 1.091 47 I CA -0.141 61.251 61.300 0.154 0.000 1.469 47 I CB -0.091 37.959 38.000 0.084 0.000 1.324 47 I HN 0.323 nan 8.210 nan 0.000 0.461 48 D N 2.769 123.248 120.400 0.132 0.000 2.401 48 D HA -0.016 4.624 4.640 -0.000 0.000 0.254 48 D C -0.128 176.238 176.300 0.110 0.000 1.192 48 D CA 0.699 54.758 54.000 0.099 0.000 0.885 48 D CB 0.917 41.729 40.800 0.021 0.000 1.147 48 D HN 0.237 nan 8.370 nan 0.000 0.478 49 D N 1.062 121.536 120.400 0.123 0.000 3.046 49 D HA -0.160 4.480 4.640 -0.000 0.000 0.210 49 D C 1.003 177.405 176.300 0.170 0.000 1.124 49 D CA 1.383 55.484 54.000 0.168 0.000 0.986 49 D CB -0.800 40.098 40.800 0.163 0.000 1.118 49 D HN 0.405 nan 8.370 nan 0.000 0.416 50 T N -1.250 113.401 114.554 0.161 0.000 3.111 50 T HA 0.105 4.455 4.350 -0.000 0.000 0.236 50 T C 1.943 176.737 174.700 0.156 0.000 0.984 50 T CA 1.302 63.494 62.100 0.153 0.000 1.195 50 T CB 0.463 69.421 68.868 0.151 0.000 0.929 50 T HN 0.147 nan 8.240 nan 0.000 0.431 51 V N -1.303 118.709 119.914 0.163 0.000 3.523 51 V HA 0.537 4.657 4.120 -0.000 0.000 0.255 51 V C 0.231 176.487 176.094 0.271 0.000 1.226 51 V CA 0.036 62.428 62.300 0.153 0.000 1.092 51 V CB -0.191 31.649 31.823 0.027 0.000 0.817 51 V HN 0.207 nan 8.190 nan 0.000 0.458 52 L N 0.429 121.784 121.223 0.220 0.000 2.408 52 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 52 L C -1.142 175.879 176.870 0.252 0.000 0.986 52 L CA -0.706 54.270 54.840 0.227 0.000 0.820 52 L CB 2.558 44.719 42.059 0.171 0.000 1.303 52 L HN 0.184 nan 8.230 nan 0.000 0.411 53 F N 2.202 122.235 119.950 0.138 0.000 2.406 53 F HA 0.182 4.709 4.527 -0.000 0.000 0.358 53 F C 1.135 177.035 175.800 0.166 0.000 1.161 53 F CA -0.415 57.667 58.000 0.136 0.000 1.185 53 F CB 0.754 39.826 39.000 0.119 0.000 1.421 53 F HN 0.501 nan 8.300 nan 0.000 0.576 54 S N 0.710 116.364 115.700 -0.078 0.000 2.556 54 S HA -0.019 4.451 4.470 -0.000 0.000 0.216 54 S C 1.825 176.476 174.600 0.085 0.000 0.970 54 S CA 0.370 58.626 58.200 0.093 0.000 0.912 54 S CB -0.161 63.209 63.200 0.283 0.000 0.790 54 S HN 0.513 nan 8.310 nan 0.000 0.504 55 S N 3.593 119.070 115.700 -0.371 0.000 2.407 55 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 55 S C -0.816 173.844 174.600 0.100 0.000 1.036 55 S CA 1.570 59.664 58.200 -0.177 0.000 1.013 55 S CB -1.327 61.574 63.200 -0.500 0.000 0.820 55 S HN 0.512 nan 8.310 nan 0.000 0.476 56 P HA -0.088 nan 4.420 nan 0.000 0.215 56 P C 1.742 179.093 177.300 0.085 0.000 1.157 56 P CA 1.411 64.580 63.100 0.114 0.000 0.874 56 P CB -0.422 31.358 31.700 0.133 0.000 0.790 57 G N -1.509 107.391 108.800 0.166 0.000 2.402 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 57 G C 1.190 176.267 174.900 0.295 0.000 1.162 57 G CA 0.388 45.584 45.100 0.161 0.000 0.777 57 G HN 0.146 nan 8.290 nan 0.000 0.539 58 F N -0.412 119.731 119.950 0.321 0.000 2.171 58 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 58 F C 2.364 178.184 175.800 0.032 0.000 1.090 58 F CA 0.682 58.871 58.000 0.316 0.000 1.293 58 F CB -0.340 38.833 39.000 0.287 0.000 1.013 58 F HN 0.290 nan 8.300 nan 0.000 0.486 59 W N 1.527 122.851 121.300 0.041 0.000 2.381 59 W HA -0.186 4.474 4.660 -0.000 0.000 0.301 59 W C 2.469 178.839 176.519 -0.249 0.000 1.205 59 W CA 1.532 58.806 57.345 -0.119 0.000 1.285 59 W CB -0.490 28.920 29.460 -0.084 0.000 1.133 59 W HN -0.013 nan 8.180 nan 0.000 0.521 60 R N 0.553 120.863 120.500 -0.316 0.000 2.075 60 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 60 R C 2.519 178.548 176.300 -0.451 0.000 1.126 60 R CA 1.883 57.654 56.100 -0.549 0.000 0.963 60 R CB -1.003 28.827 30.300 -0.783 0.000 0.858 60 R HN 0.225 nan 8.270 nan 0.000 0.435 61 G N 1.143 109.834 108.800 -0.182 0.000 2.440 61 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 61 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 61 G C 1.386 175.889 174.900 -0.661 0.000 1.154 61 G CA 0.992 46.097 45.100 0.008 0.000 0.767 61 G HN 0.351 nan 8.290 nan 0.000 0.552 62 K N 0.186 119.825 120.400 -1.268 0.000 2.026 62 K HA -0.065 4.254 4.320 -0.000 0.000 0.208 62 K C 2.385 178.523 176.600 -0.770 0.000 1.048 62 K CA 1.115 56.568 56.287 -1.389 0.000 0.929 62 K CB -0.097 31.701 32.500 -1.171 0.000 0.713 62 K HN -0.033 nan 8.250 nan 0.000 0.439 63 K N 0.216 120.116 120.400 -0.832 0.000 2.280 63 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 63 K C 1.820 178.129 176.600 -0.485 0.000 1.047 63 K CA 1.442 57.316 56.287 -0.689 0.000 0.942 63 K CB -0.085 31.924 32.500 -0.820 0.000 0.739 63 K HN 0.301 nan 8.250 nan 0.000 0.457 64 T N -0.743 113.512 114.554 -0.497 0.000 3.044 64 T HA 0.032 4.382 4.350 -0.000 0.000 0.255 64 T C 1.075 175.383 174.700 -0.652 0.000 1.073 64 T CA 0.723 62.482 62.100 -0.568 0.000 1.125 64 T CB 0.005 68.463 68.868 -0.683 0.000 0.908 64 T HN 0.156 nan 8.240 nan 0.000 0.480 65 Y N 0.277 120.474 120.300 -0.172 0.000 2.512 65 Y HA 0.416 4.966 4.550 -0.000 0.000 0.268 65 Y C 1.082 176.935 175.900 -0.078 0.000 1.102 65 Y CA -0.478 57.569 58.100 -0.088 0.000 1.261 65 Y CB 0.877 39.322 38.460 -0.024 0.000 1.250 65 Y HN -0.059 nan 8.280 nan 0.000 0.506 66 S N 0.532 116.233 115.700 0.001 0.000 2.407 66 S HA 0.242 4.712 4.470 -0.000 0.000 0.166 66 S C -2.273 172.269 174.600 -0.098 0.000 1.445 66 S CA -0.723 57.482 58.200 0.009 0.000 1.260 66 S CB 0.732 64.024 63.200 0.152 0.000 1.401 66 S HN -0.045 nan 8.310 nan 0.000 0.379 67 P HA -0.170 nan 4.420 nan 0.000 0.217 67 P C 0.413 177.648 177.300 -0.108 0.000 1.158 67 P CA 1.485 64.478 63.100 -0.179 0.000 0.887 67 P CB 0.102 31.718 31.700 -0.140 0.000 0.792 68 D N -1.422 118.951 120.400 -0.045 0.000 2.525 68 D HA 0.153 4.793 4.640 -0.000 0.000 0.229 68 D C 0.552 176.869 176.300 0.027 0.000 1.202 68 D CA 0.318 54.315 54.000 -0.005 0.000 0.828 68 D CB 0.300 41.100 40.800 0.002 0.000 1.008 68 D HN 0.259 nan 8.370 nan 0.000 0.493 69 S N -0.916 114.810 115.700 0.044 0.000 2.683 69 S HA 0.215 4.685 4.470 -0.000 0.000 0.269 69 S C -0.879 173.819 174.600 0.162 0.000 1.165 69 S CA -0.753 57.499 58.200 0.086 0.000 0.840 69 S CB 1.776 65.016 63.200 0.068 0.000 1.169 69 S HN -0.211 nan 8.310 nan 0.000 0.490 70 D N 0.320 120.810 120.400 0.149 0.000 2.424 70 D HA 0.235 4.874 4.640 -0.000 0.000 0.220 70 D C -0.049 176.228 176.300 -0.037 0.000 1.150 70 D CA 0.001 54.084 54.000 0.137 0.000 0.831 70 D CB 0.090 40.926 40.800 0.061 0.000 0.981 70 D HN 0.431 nan 8.370 nan 0.000 0.500 71 D N 0.237 120.671 120.400 0.057 0.000 2.263 71 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 71 D C 1.912 178.187 176.300 -0.041 0.000 0.971 71 D CA 0.668 54.674 54.000 0.010 0.000 0.867 71 D CB -0.235 40.593 40.800 0.047 0.000 0.929 71 D HN 0.516 nan 8.370 nan 0.000 0.492 72 Y N -0.170 120.047 120.300 -0.138 0.000 2.483 72 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 72 Y C 1.792 177.458 175.900 -0.390 0.000 1.143 72 Y CA 0.441 58.374 58.100 -0.278 0.000 1.289 72 Y CB -0.978 37.254 38.460 -0.381 0.000 0.983 72 Y HN -0.060 nan 8.280 nan 0.000 0.556 73 L N 0.444 121.100 121.223 -0.946 0.000 2.456 73 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 73 L C 1.599 178.544 176.870 0.126 0.000 1.148 73 L CA 1.223 55.748 54.840 -0.524 0.000 0.825 73 L CB -0.303 41.540 42.059 -0.361 0.000 0.937 73 L HN 0.235 nan 8.230 nan 0.000 0.450 74 K N -0.706 119.713 120.400 0.032 0.000 2.414 74 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 74 K C 0.195 176.864 176.600 0.116 0.000 1.026 74 K CA -0.186 56.192 56.287 0.153 0.000 1.108 74 K CB 0.309 32.853 32.500 0.074 0.000 0.855 74 K HN 0.060 nan 8.250 nan 0.000 0.517 75 N N 2.036 120.754 118.700 0.030 0.000 2.422 75 N HA 0.119 4.859 4.740 -0.000 0.000 0.266 75 N C -2.228 173.281 175.510 -0.002 0.000 1.007 75 N CA -1.901 51.115 53.050 -0.056 0.000 0.941 75 N CB 1.741 40.079 38.487 -0.247 0.000 1.115 75 N HN -0.195 nan 8.380 nan 0.000 0.492 76 P HA -0.069 nan 4.420 nan 0.000 0.218 76 P C 0.752 178.022 177.300 -0.049 0.000 1.148 76 P CA 1.106 64.241 63.100 0.058 0.000 0.822 76 P CB 0.298 32.008 31.700 0.017 0.000 0.784 77 A N -1.230 121.486 122.820 -0.173 0.000 1.969 77 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 77 A C 2.023 179.419 177.584 -0.312 0.000 1.169 77 A CA 1.088 52.995 52.037 -0.217 0.000 0.635 77 A CB -1.686 17.197 19.000 -0.195 0.000 0.810 77 A HN 0.162 nan 8.150 nan 0.000 0.445 78 F N -0.557 118.997 119.950 -0.660 0.000 2.075 78 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 78 F C 1.959 177.457 175.800 -0.503 0.000 1.113 78 F CA 1.490 59.136 58.000 -0.590 0.000 1.218 78 F CB -0.833 37.774 39.000 -0.656 0.000 0.984 78 F HN 0.374 nan 8.300 nan 0.000 0.472 79 W N 1.022 121.995 121.300 -0.546 0.000 2.342 79 W HA -0.159 4.501 4.660 -0.000 0.000 0.297 79 W C 2.425 178.647 176.519 -0.495 0.000 1.213 79 W CA 0.876 57.862 57.345 -0.598 0.000 1.251 79 W CB -0.375 28.923 29.460 -0.271 0.000 1.136 79 W HN 0.005 nan 8.180 nan 0.000 0.526 80 E N 0.736 120.824 120.200 -0.187 0.000 2.085 80 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 80 E C 1.783 178.178 176.600 -0.342 0.000 0.994 80 E CA 1.451 57.729 56.400 -0.204 0.000 0.801 80 E CB -0.413 29.190 29.700 -0.162 0.000 0.743 80 E HN 0.416 nan 8.360 nan 0.000 0.453 81 K N -0.214 119.840 120.400 -0.577 0.000 2.116 81 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 81 K C 2.130 178.101 176.600 -1.048 0.000 1.052 81 K CA 0.772 56.501 56.287 -0.931 0.000 0.952 81 K CB -0.128 31.525 32.500 -1.413 0.000 0.729 81 K HN -0.023 nan 8.250 nan 0.000 0.446 82 M N 1.824 120.837 119.600 -0.978 0.000 2.086 82 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 82 M C 1.004 177.194 176.300 -0.182 0.000 1.067 82 M CA 1.738 56.698 55.300 -0.567 0.000 1.116 82 M CB -0.186 31.826 32.600 -0.980 0.000 1.348 82 M HN -0.015 nan 8.290 nan 0.000 0.407 83 N N 0.215 118.835 118.700 -0.134 0.000 2.461 83 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 83 N C -0.139 175.358 175.510 -0.022 0.000 1.134 83 N CA 0.467 53.526 53.050 0.016 0.000 0.878 83 N CB -0.221 38.306 38.487 0.066 0.000 0.972 83 N HN 0.468 nan 8.380 nan 0.000 0.456 84 N N -0.535 118.103 118.700 -0.104 0.000 2.553 84 N HA 0.251 4.991 4.740 -0.000 0.000 0.298 84 N C 0.563 176.047 175.510 -0.044 0.000 1.596 84 N CA 0.135 53.141 53.050 -0.073 0.000 0.910 84 N CB 1.598 40.024 38.487 -0.102 0.000 1.336 84 N HN 0.253 nan 8.380 nan 0.000 0.497 85 G N -0.302 108.512 108.800 0.024 0.000 3.505 85 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.210 85 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.210 85 G C 0.426 175.526 174.900 0.333 0.000 1.047 85 G CA -0.440 44.738 45.100 0.130 0.000 0.884 85 G HN 0.207 nan 8.290 nan 0.000 0.434 86 W N 2.638 123.999 121.300 0.103 0.000 2.468 86 W HA 0.208 4.868 4.660 -0.000 0.000 0.262 86 W C 1.329 177.981 176.519 0.221 0.000 1.241 86 W CA 0.905 58.365 57.345 0.191 0.000 1.232 86 W CB -0.220 29.291 29.460 0.085 0.000 1.124 86 W HN 0.210 nan 8.180 nan 0.000 0.597 87 D N -0.099 120.504 120.400 0.337 0.000 2.363 87 D HA -0.087 4.552 4.640 -0.000 0.000 0.226 87 D C 1.589 177.979 176.300 0.151 0.000 1.020 87 D CA 0.617 54.758 54.000 0.236 0.000 0.892 87 D CB 0.034 40.929 40.800 0.158 0.000 0.900 87 D HN 0.216 nan 8.370 nan 0.000 0.531 88 E N -0.511 119.769 120.200 0.133 0.000 2.358 88 E HA -0.053 4.296 4.350 -0.000 0.000 0.195 88 E C 1.017 177.508 176.600 -0.181 0.000 1.010 88 E CA 0.312 56.675 56.400 -0.062 0.000 0.856 88 E CB 0.034 29.653 29.700 -0.134 0.000 0.795 88 E HN 0.385 nan 8.360 nan 0.000 0.504 89 F N 0.277 120.276 119.950 0.083 0.000 2.695 89 F HA 0.140 4.666 4.527 -0.000 0.000 0.303 89 F C 0.906 176.771 175.800 0.110 0.000 1.091 89 F CA -0.081 57.961 58.000 0.071 0.000 1.300 89 F CB 0.530 39.552 39.000 0.037 0.000 1.071 89 F HN -0.328 nan 8.300 nan 0.000 0.578 90 S N 1.455 117.309 115.700 0.257 0.000 2.528 90 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 90 S C 0.043 174.753 174.600 0.183 0.000 1.297 90 S CA -0.273 58.068 58.200 0.235 0.000 1.052 90 S CB 0.437 63.758 63.200 0.201 0.000 0.917 90 S HN 0.021 nan 8.310 nan 0.000 0.492 91 I N 6.220 126.947 120.570 0.262 0.000 2.315 91 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 91 I C -1.896 174.320 176.117 0.164 0.000 1.006 91 I CA -2.398 59.011 61.300 0.182 0.000 1.265 91 I CB 1.158 39.273 38.000 0.191 0.000 1.387 91 I HN 0.353 nan 8.210 nan 0.000 0.475 92 P HA 0.076 nan 4.420 nan 0.000 0.268 92 P C -1.084 176.317 177.300 0.167 0.000 1.205 92 P CA -0.263 62.867 63.100 0.049 0.000 0.771 92 P CB 0.669 32.187 31.700 -0.303 0.000 0.858 93 K N 2.469 123.033 120.400 0.273 0.000 2.172 93 K HA 0.122 4.442 4.320 -0.000 0.000 0.276 93 K C 1.415 178.127 176.600 0.187 0.000 1.013 93 K CA -0.559 55.851 56.287 0.206 0.000 0.913 93 K CB 0.868 33.473 32.500 0.174 0.000 1.055 93 K HN 0.357 nan 8.250 nan 0.000 0.461 94 E N 1.712 121.980 120.200 0.113 0.000 2.110 94 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 94 E C 1.831 178.426 176.600 -0.008 0.000 0.988 94 E CA 1.347 57.789 56.400 0.070 0.000 0.804 94 E CB -0.189 29.547 29.700 0.060 0.000 0.745 94 E HN 0.762 nan 8.360 nan 0.000 0.458 95 A N 1.317 124.083 122.820 -0.090 0.000 1.933 95 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 95 A C 2.393 179.937 177.584 -0.067 0.000 1.175 95 A CA 2.043 54.019 52.037 -0.102 0.000 0.628 95 A CB -0.466 18.463 19.000 -0.119 0.000 0.814 95 A HN 0.270 nan 8.150 nan 0.000 0.444 96 A N -0.533 122.261 122.820 -0.043 0.000 1.897 96 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 96 A C 2.225 179.655 177.584 -0.256 0.000 1.181 96 A CA 1.473 53.408 52.037 -0.169 0.000 0.620 96 A CB -0.478 18.405 19.000 -0.196 0.000 0.821 96 A HN 0.531 nan 8.150 nan 0.000 0.443 97 R N -0.286 120.218 120.500 0.006 0.000 2.091 97 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 97 R C 2.280 178.590 176.300 0.018 0.000 1.136 97 R CA 2.032 58.211 56.100 0.131 0.000 0.959 97 R CB -0.267 30.204 30.300 0.286 0.000 0.856 97 R HN 0.708 nan 8.270 nan 0.000 0.437 98 Q N -0.044 119.752 119.800 -0.007 0.000 2.123 98 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 98 Q C 2.260 178.237 176.000 -0.039 0.000 0.966 98 Q CA 1.218 57.010 55.803 -0.019 0.000 0.845 98 Q CB 0.021 28.744 28.738 -0.026 0.000 0.907 98 Q HN 0.371 nan 8.270 nan 0.000 0.439 99 L N 0.166 121.352 121.223 -0.060 0.000 2.056 99 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 99 L C 2.254 179.184 176.870 0.101 0.000 1.078 99 L CA 0.995 55.827 54.840 -0.013 0.000 0.749 99 L CB -0.273 41.745 42.059 -0.069 0.000 0.901 99 L HN 0.248 nan 8.230 nan 0.000 0.433 100 I N -0.364 120.168 120.570 -0.064 0.000 2.252 100 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 100 I C 2.098 178.223 176.117 0.013 0.000 1.102 100 I CA 1.088 62.330 61.300 -0.096 0.000 1.385 100 I CB -0.344 37.404 38.000 -0.420 0.000 1.064 100 I HN 0.243 nan 8.210 nan 0.000 0.414 101 D N 0.569 120.972 120.400 0.005 0.000 2.104 101 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 101 D C 2.106 178.414 176.300 0.014 0.000 0.994 101 D CA 1.206 55.221 54.000 0.025 0.000 0.830 101 D CB -0.298 40.515 40.800 0.022 0.000 0.959 101 D HN 0.194 nan 8.370 nan 0.000 0.452 102 M N 0.422 120.011 119.600 -0.018 0.000 2.080 102 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 102 M C 1.809 178.052 176.300 -0.095 0.000 1.068 102 M CA 1.700 56.952 55.300 -0.080 0.000 1.109 102 M CB -0.551 31.960 32.600 -0.148 0.000 1.342 102 M HN 0.135 nan 8.290 nan 0.000 0.405 103 H N -0.863 118.236 119.070 0.048 0.000 2.462 103 H HA 0.003 4.559 4.556 -0.000 0.000 0.292 103 H C 2.252 177.602 175.328 0.037 0.000 1.049 103 H CA 1.380 57.466 56.048 0.063 0.000 1.334 103 H CB -0.142 29.691 29.762 0.118 0.000 1.404 103 H HN 0.278 nan 8.280 nan 0.000 0.544 104 V N 0.803 120.792 119.914 0.125 0.000 2.453 104 V HA -0.162 3.957 4.120 -0.000 0.000 0.247 104 V C 2.514 178.639 176.094 0.051 0.000 1.048 104 V CA 1.161 63.505 62.300 0.074 0.000 1.049 104 V CB -0.262 31.596 31.823 0.058 0.000 0.672 104 V HN 0.297 nan 8.190 nan 0.000 0.457 105 R N -0.105 120.416 120.500 0.034 0.000 2.127 105 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 105 R C 2.409 178.723 176.300 0.023 0.000 1.134 105 R CA 1.310 57.421 56.100 0.019 0.000 0.975 105 R CB -0.254 30.048 30.300 0.002 0.000 0.865 105 R HN 0.457 nan 8.270 nan 0.000 0.447 106 R N -0.814 119.706 120.500 0.032 0.000 2.236 106 R HA 0.005 4.345 4.340 -0.000 0.000 0.208 106 R C 1.063 177.394 176.300 0.053 0.000 1.036 106 R CA 0.664 56.789 56.100 0.041 0.000 1.001 106 R CB 0.288 30.621 30.300 0.056 0.000 0.896 106 R HN 0.418 nan 8.270 nan 0.000 0.464 107 G N 1.563 110.397 108.800 0.055 0.000 2.136 107 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 107 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 107 G C -0.425 174.508 174.900 0.054 0.000 0.989 107 G CA 0.075 45.203 45.100 0.046 0.000 0.682 107 G HN 0.271 nan 8.290 nan 0.000 0.522 108 D N 0.478 120.928 120.400 0.085 0.000 2.357 108 D HA 0.441 5.081 4.640 -0.000 0.000 0.242 108 D C 0.570 176.886 176.300 0.027 0.000 1.153 108 D CA 0.376 54.427 54.000 0.085 0.000 0.918 108 D CB 1.052 41.949 40.800 0.160 0.000 1.181 108 D HN 0.148 nan 8.370 nan 0.000 0.435 109 S N 0.531 116.233 115.700 0.004 0.000 2.475 109 S HA 0.379 4.849 4.470 -0.000 0.000 0.281 109 S C 0.384 174.869 174.600 -0.192 0.000 1.198 109 S CA -0.603 57.535 58.200 -0.104 0.000 1.063 109 S CB 0.553 63.728 63.200 -0.042 0.000 0.972 109 S HN 0.221 nan 8.310 nan 0.000 0.486 110 I N 3.762 124.130 120.570 -0.337 0.000 2.321 110 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 110 I C -1.094 174.634 176.117 -0.648 0.000 0.998 110 I CA -0.543 60.531 61.300 -0.376 0.000 1.227 110 I CB 0.716 38.514 38.000 -0.337 0.000 1.368 110 I HN 0.563 nan 8.210 nan 0.000 0.466 111 Y N 5.551 125.677 120.300 -0.291 0.000 2.429 111 Y HA 0.531 5.081 4.550 -0.000 0.000 0.342 111 Y C -0.613 175.076 175.900 -0.351 0.000 1.004 111 Y CA -0.696 57.256 58.100 -0.247 0.000 1.075 111 Y CB 1.711 40.119 38.460 -0.086 0.000 1.214 111 Y HN 0.289 nan 8.280 nan 0.000 0.455 112 F N 2.062 122.127 119.950 0.191 0.000 2.427 112 F HA 0.573 5.099 4.527 -0.000 0.000 0.348 112 F C -0.618 175.209 175.800 0.044 0.000 1.125 112 F CA -1.150 56.925 58.000 0.124 0.000 0.989 112 F CB 1.279 40.289 39.000 0.017 0.000 1.165 112 F HN 0.049 nan 8.300 nan 0.000 0.442 113 V N 2.578 122.656 119.914 0.274 0.000 2.417 113 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 113 V C -0.041 176.109 176.094 0.092 0.000 1.024 113 V CA -0.460 61.906 62.300 0.109 0.000 0.861 113 V CB 1.705 33.626 31.823 0.163 0.000 0.985 113 V HN 0.797 nan 8.190 nan 0.000 0.436 114 T N 2.645 117.138 114.554 -0.101 0.000 2.907 114 T HA 0.608 4.958 4.350 -0.000 0.000 0.292 114 T C 0.872 175.539 174.700 -0.056 0.000 1.043 114 T CA 0.273 62.320 62.100 -0.088 0.000 1.003 114 T CB 1.814 70.538 68.868 -0.240 0.000 1.084 114 T HN 0.812 nan 8.240 nan 0.000 0.483 115 G N 2.086 110.899 108.800 0.021 0.000 3.189 115 G HA2 0.180 4.140 3.960 -0.000 0.000 0.225 115 G HA3 0.180 4.140 3.960 -0.000 0.000 0.225 115 G C 0.510 175.392 174.900 -0.030 0.000 1.159 115 G CA -0.304 44.814 45.100 0.030 0.000 0.763 115 G HN 0.635 nan 8.290 nan 0.000 0.549 116 R N 0.862 121.326 120.500 -0.059 0.000 2.679 116 R HA 0.236 4.576 4.340 -0.000 0.000 0.268 116 R C 0.103 176.096 176.300 -0.511 0.000 1.044 116 R CA -0.093 55.791 56.100 -0.360 0.000 1.105 116 R CB 0.504 30.763 30.300 -0.069 0.000 0.989 116 R HN 0.078 nan 8.270 nan 0.000 0.447 117 S N 2.026 116.924 115.700 -1.337 0.000 2.537 117 S HA -0.054 4.415 4.470 -0.000 0.000 0.286 117 S C 0.230 174.500 174.600 -0.549 0.000 1.299 117 S CA -0.180 57.478 58.200 -0.903 0.000 1.067 117 S CB 0.695 63.123 63.200 -1.287 0.000 0.864 117 S HN 0.419 nan 8.310 nan 0.000 0.494 118 Q N 1.993 121.569 119.800 -0.374 0.000 2.364 118 Q HA 0.268 4.607 4.340 -0.000 0.000 0.267 118 Q C -0.017 175.700 176.000 -0.472 0.000 0.999 118 Q CA -0.056 55.379 55.803 -0.613 0.000 0.886 118 Q CB 0.482 28.941 28.738 -0.465 0.000 1.243 118 Q HN 0.765 nan 8.270 nan 0.000 0.415 119 T N -0.205 114.029 114.554 -0.533 0.000 2.916 119 T HA 0.291 4.641 4.350 -0.000 0.000 0.292 119 T C 0.583 175.120 174.700 -0.272 0.000 1.064 119 T CA -1.016 60.903 62.100 -0.301 0.000 1.011 119 T CB 1.386 70.126 68.868 -0.213 0.000 1.152 119 T HN 0.723 nan 8.240 nan 0.000 0.510 120 K N 0.495 120.792 120.400 -0.172 0.000 2.074 120 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 120 K C 0.916 177.439 176.600 -0.128 0.000 1.048 120 K CA 1.824 58.032 56.287 -0.132 0.000 0.926 120 K CB -0.374 32.072 32.500 -0.090 0.000 0.713 120 K HN 0.894 nan 8.250 nan 0.000 0.444 121 T N -1.141 113.339 114.554 -0.123 0.000 2.887 121 T HA 0.506 4.855 4.350 -0.000 0.000 0.292 121 T C -1.351 173.293 174.700 -0.093 0.000 1.087 121 T CA -1.037 61.008 62.100 -0.092 0.000 1.009 121 T CB 2.182 71.013 68.868 -0.060 0.000 1.203 121 T HN 0.197 nan 8.240 nan 0.000 0.518 122 E N -0.978 119.199 120.200 -0.038 0.000 2.378 122 E HA 0.470 4.820 4.350 -0.000 0.000 0.283 122 E C -0.157 176.467 176.600 0.039 0.000 0.979 122 E CA -0.796 55.615 56.400 0.019 0.000 0.795 122 E CB 0.961 30.727 29.700 0.109 0.000 1.221 122 E HN 0.702 nan 8.360 nan 0.000 0.428 123 T N -1.419 113.158 114.554 0.039 0.000 3.129 123 T HA 0.175 4.525 4.350 -0.000 0.000 0.267 123 T C 1.159 175.876 174.700 0.029 0.000 1.018 123 T CA 0.366 62.481 62.100 0.026 0.000 0.903 123 T CB -0.156 68.719 68.868 0.011 0.000 1.067 123 T HN 0.229 nan 8.240 nan 0.000 0.549 124 V N 1.838 121.787 119.914 0.058 0.000 2.343 124 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 124 V C 2.898 178.973 176.094 -0.031 0.000 1.051 124 V CA 2.145 64.462 62.300 0.028 0.000 1.036 124 V CB -1.090 30.769 31.823 0.059 0.000 0.654 124 V HN 0.531 nan 8.190 nan 0.000 0.451 125 S N -0.042 115.659 115.700 0.002 0.000 2.370 125 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 125 S C 2.023 176.608 174.600 -0.025 0.000 1.033 125 S CA 2.086 60.279 58.200 -0.011 0.000 1.011 125 S CB -0.340 62.886 63.200 0.044 0.000 0.852 125 S HN 0.638 nan 8.310 nan 0.000 0.457 126 K N 1.355 121.746 120.400 -0.015 0.000 2.057 126 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 126 K C 1.997 178.562 176.600 -0.058 0.000 1.050 126 K CA 1.836 58.107 56.287 -0.026 0.000 0.935 126 K CB -0.808 31.681 32.500 -0.017 0.000 0.715 126 K HN 0.224 nan 8.250 nan 0.000 0.439 127 T N 1.415 115.931 114.554 -0.063 0.000 2.746 127 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 127 T C 1.684 176.299 174.700 -0.142 0.000 1.039 127 T CA 1.551 63.595 62.100 -0.094 0.000 1.142 127 T CB -0.200 68.631 68.868 -0.063 0.000 0.866 127 T HN 0.126 nan 8.240 nan 0.000 0.444 128 L N 0.707 121.842 121.223 -0.146 0.000 2.027 128 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 128 L C 3.100 179.946 176.870 -0.040 0.000 1.074 128 L CA 1.288 56.034 54.840 -0.155 0.000 0.745 128 L CB -0.729 41.066 42.059 -0.441 0.000 0.898 128 L HN 0.239 nan 8.230 nan 0.000 0.433 129 A N -0.232 122.566 122.820 -0.036 0.000 1.933 129 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 129 A C 1.932 179.472 177.584 -0.074 0.000 1.175 129 A CA 1.938 53.979 52.037 0.006 0.000 0.628 129 A CB -0.446 18.561 19.000 0.011 0.000 0.814 129 A HN 0.386 nan 8.150 nan 0.000 0.444 130 D N -0.007 120.308 120.400 -0.142 0.000 2.103 130 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 130 D C 1.564 177.607 176.300 -0.428 0.000 0.978 130 D CA 1.031 54.889 54.000 -0.236 0.000 0.829 130 D CB -0.433 40.260 40.800 -0.178 0.000 0.981 130 D HN 0.325 nan 8.370 nan 0.000 0.464 131 N N 0.244 118.702 118.700 -0.404 0.000 2.166 131 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 131 N C 1.148 176.278 175.510 -0.634 0.000 1.019 131 N CA 0.718 53.422 53.050 -0.576 0.000 0.856 131 N CB -0.247 37.804 38.487 -0.727 0.000 0.993 131 N HN 0.185 nan 8.380 nan 0.000 0.426 132 F N -0.274 119.573 119.950 -0.173 0.000 2.641 132 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 132 F C 0.072 175.922 175.800 0.083 0.000 1.098 132 F CA -0.558 57.432 58.000 -0.017 0.000 1.318 132 F CB -0.805 38.180 39.000 -0.024 0.000 1.035 132 F HN 0.004 nan 8.300 nan 0.000 0.551 133 H N -0.335 118.797 119.070 0.104 0.000 2.527 133 H HA -0.197 4.359 4.556 -0.000 0.000 0.321 133 H C 0.081 175.459 175.328 0.082 0.000 1.092 133 H CA 0.181 56.270 56.048 0.068 0.000 1.118 133 H CB -2.056 27.735 29.762 0.049 0.000 1.536 133 H HN 0.245 nan 8.280 nan 0.000 0.407 134 I N 1.407 122.073 120.570 0.159 0.000 2.471 134 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 134 I C -1.527 174.641 176.117 0.084 0.000 1.079 134 I CA -1.789 59.585 61.300 0.123 0.000 1.398 134 I CB 0.715 38.793 38.000 0.129 0.000 1.403 134 I HN 0.032 nan 8.210 nan 0.000 0.530 135 P HA 0.098 nan 4.420 nan 0.000 0.271 135 P C 0.502 177.820 177.300 0.030 0.000 1.216 135 P CA -0.197 62.932 63.100 0.047 0.000 0.776 135 P CB 1.037 32.761 31.700 0.040 0.000 0.881 136 A N 3.458 126.294 122.820 0.026 0.000 1.958 136 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 136 A C 2.088 179.676 177.584 0.006 0.000 1.178 136 A CA 2.392 54.439 52.037 0.017 0.000 0.642 136 A CB -1.658 17.353 19.000 0.017 0.000 0.816 136 A HN 0.580 nan 8.150 nan 0.000 0.453 137 A N -0.487 122.337 122.820 0.007 0.000 2.067 137 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 137 A C 1.647 179.219 177.584 -0.019 0.000 1.158 137 A CA 1.784 53.820 52.037 -0.000 0.000 0.661 137 A CB -0.513 18.492 19.000 0.008 0.000 0.801 137 A HN 0.681 nan 8.150 nan 0.000 0.452 138 N N -2.100 116.586 118.700 -0.024 0.000 2.294 138 N HA 0.214 4.954 4.740 -0.000 0.000 0.186 138 N C 0.281 175.724 175.510 -0.111 0.000 1.107 138 N CA -0.034 52.981 53.050 -0.059 0.000 0.884 138 N CB 0.064 38.534 38.487 -0.028 0.000 1.030 138 N HN 0.427 nan 8.380 nan 0.000 0.482 139 M N 1.198 120.762 119.600 -0.060 0.000 2.233 139 M HA 0.250 4.730 4.480 -0.000 0.000 0.350 139 M C -1.144 175.103 176.300 -0.089 0.000 1.176 139 M CA 0.023 55.297 55.300 -0.043 0.000 1.150 139 M CB 0.448 33.066 32.600 0.030 0.000 1.530 139 M HN 0.020 nan 8.290 nan 0.000 0.459 140 N N 3.966 122.611 118.700 -0.091 0.000 2.264 140 N HA 0.499 5.239 4.740 -0.000 0.000 0.288 140 N C -2.848 172.696 175.510 0.057 0.000 1.094 140 N CA -1.155 51.848 53.050 -0.077 0.000 0.817 140 N CB 1.750 40.058 38.487 -0.299 0.000 1.604 140 N HN 0.398 nan 8.380 nan 0.000 0.473 141 P HA 0.016 nan 4.420 nan 0.000 0.267 141 P C -0.099 177.262 177.300 0.102 0.000 1.200 141 P CA -0.155 63.000 63.100 0.091 0.000 0.772 141 P CB 0.632 32.379 31.700 0.078 0.000 0.855 142 V N 4.493 124.466 119.914 0.098 0.000 2.617 142 V HA -0.061 4.059 4.120 -0.000 0.000 0.304 142 V C 0.798 176.847 176.094 -0.076 0.000 1.040 142 V CA 0.670 62.974 62.300 0.006 0.000 1.149 142 V CB -0.341 31.405 31.823 -0.129 0.000 0.914 142 V HN 0.347 nan 8.190 nan 0.000 0.487 143 I N 5.574 126.017 120.570 -0.212 0.000 2.315 143 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 143 I C -0.631 175.265 176.117 -0.369 0.000 1.006 143 I CA -0.107 60.974 61.300 -0.365 0.000 1.265 143 I CB 0.901 38.484 38.000 -0.694 0.000 1.387 143 I HN 0.414 nan 8.210 nan 0.000 0.475 144 F N 5.641 125.479 119.950 -0.186 0.000 2.313 144 F HA 0.521 5.048 4.527 -0.000 0.000 0.369 144 F C 0.759 176.553 175.800 -0.010 0.000 1.109 144 F CA -0.470 57.478 58.000 -0.087 0.000 1.132 144 F CB 0.870 39.821 39.000 -0.081 0.000 1.291 144 F HN 0.426 nan 8.300 nan 0.000 0.496 145 A N 2.276 125.172 122.820 0.127 0.000 2.286 145 A HA 0.924 5.244 4.320 -0.000 0.000 0.286 145 A C 0.375 178.054 177.584 0.159 0.000 1.097 145 A CA 0.207 52.391 52.037 0.244 0.000 0.821 145 A CB 0.683 19.828 19.000 0.243 0.000 1.076 145 A HN 0.942 nan 8.150 nan 0.000 0.490 146 G N -0.729 108.156 108.800 0.141 0.000 2.349 146 G HA2 0.420 4.380 3.960 -0.000 0.000 0.294 146 G HA3 0.420 4.380 3.960 -0.000 0.000 0.294 146 G C -0.841 174.086 174.900 0.045 0.000 1.380 146 G CA -0.310 44.832 45.100 0.071 0.000 0.811 146 G HN 0.395 nan 8.290 nan 0.000 0.519 147 D N -0.139 120.274 120.400 0.022 0.000 2.340 147 D HA 0.110 4.750 4.640 -0.000 0.000 0.220 147 D C 0.856 177.156 176.300 0.001 0.000 1.039 147 D CA 0.386 54.390 54.000 0.007 0.000 0.866 147 D CB 0.357 41.160 40.800 0.005 0.000 0.913 147 D HN 0.066 nan 8.370 nan 0.000 0.523 148 K N 1.590 121.993 120.400 0.005 0.000 2.397 148 K HA 0.016 4.336 4.320 -0.000 0.000 0.265 148 K C -1.172 175.424 176.600 -0.006 0.000 0.982 148 K CA -1.015 55.271 56.287 -0.002 0.000 0.931 148 K CB 0.134 32.633 32.500 -0.002 0.000 0.943 148 K HN -0.042 nan 8.250 nan 0.000 0.501 149 P HA -0.096 nan 4.420 nan 0.000 0.220 149 P C -0.311 176.979 177.300 -0.017 0.000 1.152 149 P CA 1.207 64.296 63.100 -0.018 0.000 0.812 149 P CB 0.364 32.053 31.700 -0.017 0.000 0.792 150 E N -0.790 119.407 120.200 -0.006 0.000 2.489 150 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 150 E C 0.825 177.443 176.600 0.030 0.000 1.057 150 E CA 0.235 56.637 56.400 0.004 0.000 0.866 150 E CB -0.225 29.477 29.700 0.004 0.000 0.916 150 E HN 0.440 nan 8.360 nan 0.000 0.500 151 Q N 0.242 120.061 119.800 0.032 0.000 2.297 151 Q HA 0.440 4.780 4.340 -0.000 0.000 0.268 151 Q C -0.659 175.351 176.000 0.016 0.000 1.045 151 Q CA -0.669 55.187 55.803 0.088 0.000 0.861 151 Q CB 1.683 30.483 28.738 0.104 0.000 1.344 151 Q HN 0.077 nan 8.270 nan 0.000 0.452 152 N N -0.081 118.632 118.700 0.023 0.000 2.361 152 N HA 0.301 5.041 4.740 -0.000 0.000 0.302 152 N C -0.672 174.802 175.510 -0.061 0.000 1.074 152 N CA -0.413 52.485 53.050 -0.252 0.000 0.850 152 N CB 1.541 39.469 38.487 -0.932 0.000 1.228 152 N HN 0.553 nan 8.380 nan 0.000 0.491 153 T N -1.575 112.924 114.554 -0.092 0.000 2.701 153 T HA 0.033 4.383 4.350 -0.000 0.000 0.303 153 T C 1.254 175.996 174.700 0.070 0.000 1.030 153 T CA -0.205 61.896 62.100 0.002 0.000 1.010 153 T CB 1.080 69.922 68.868 -0.044 0.000 1.007 153 T HN 0.532 nan 8.240 nan 0.000 0.532 154 K N -0.148 120.289 120.400 0.062 0.000 2.057 154 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 154 K C 2.062 178.623 176.600 -0.064 0.000 1.049 154 K CA 1.406 57.709 56.287 0.027 0.000 0.931 154 K CB -0.562 31.895 32.500 -0.071 0.000 0.714 154 K HN 0.477 nan 8.250 nan 0.000 0.440 155 V N 1.745 121.597 119.914 -0.103 0.000 2.407 155 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 155 V C 2.322 178.341 176.094 -0.125 0.000 1.055 155 V CA 1.906 64.125 62.300 -0.134 0.000 1.049 155 V CB -0.516 31.236 31.823 -0.118 0.000 0.662 155 V HN 0.441 nan 8.190 nan 0.000 0.455 156 Q N -1.692 118.022 119.800 -0.143 0.000 2.119 156 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 156 Q C 2.123 177.991 176.000 -0.220 0.000 0.972 156 Q CA 1.930 57.599 55.803 -0.222 0.000 0.847 156 Q CB -0.221 28.318 28.738 -0.331 0.000 0.903 156 Q HN 0.753 nan 8.270 nan 0.000 0.433 157 W N 0.669 121.884 121.300 -0.142 0.000 2.436 157 W HA -0.059 4.601 4.660 -0.000 0.000 0.284 157 W C 1.774 178.165 176.519 -0.214 0.000 1.225 157 W CA 0.322 57.570 57.345 -0.161 0.000 1.271 157 W CB 0.108 29.484 29.460 -0.140 0.000 1.114 157 W HN 0.101 nan 8.180 nan 0.000 0.559 158 L N -0.180 121.038 121.223 -0.008 0.000 2.093 158 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 158 L C 2.321 179.133 176.870 -0.097 0.000 1.085 158 L CA 1.257 56.028 54.840 -0.115 0.000 0.755 158 L CB -0.956 40.972 42.059 -0.218 0.000 0.904 158 L HN 0.119 nan 8.230 nan 0.000 0.435 159 Q N -0.201 119.542 119.800 -0.095 0.000 2.083 159 Q HA -0.218 4.122 4.340 -0.000 0.000 0.198 159 Q C 2.053 178.003 176.000 -0.082 0.000 0.969 159 Q CA 1.215 56.963 55.803 -0.092 0.000 0.838 159 Q CB -0.068 28.608 28.738 -0.102 0.000 0.900 159 Q HN 0.298 nan 8.270 nan 0.000 0.436 160 E N 1.548 121.696 120.200 -0.088 0.000 2.070 160 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 160 E C 1.345 177.921 176.600 -0.040 0.000 1.004 160 E CA 1.402 57.758 56.400 -0.074 0.000 0.805 160 E CB 0.134 29.767 29.700 -0.112 0.000 0.744 160 E HN -0.005 nan 8.360 nan 0.000 0.451 161 K N 0.306 120.665 120.400 -0.067 0.000 2.444 161 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 161 K C 0.295 176.821 176.600 -0.125 0.000 1.024 161 K CA 0.547 56.725 56.287 -0.182 0.000 1.077 161 K CB -0.304 31.859 32.500 -0.561 0.000 0.833 161 K HN 0.217 nan 8.250 nan 0.000 0.517 162 N N 1.212 119.863 118.700 -0.081 0.000 2.738 162 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 162 N C -0.874 174.611 175.510 -0.042 0.000 1.047 162 N CA 0.373 53.392 53.050 -0.051 0.000 0.707 162 N CB -1.430 37.043 38.487 -0.024 0.000 0.937 162 N HN 0.215 nan 8.380 nan 0.000 0.545 163 M N 0.353 119.915 119.600 -0.065 0.000 2.228 163 M HA 0.124 4.604 4.480 -0.000 0.000 0.351 163 M C 1.476 177.749 176.300 -0.045 0.000 1.233 163 M CA -0.071 55.206 55.300 -0.039 0.000 1.129 163 M CB 0.774 33.352 32.600 -0.036 0.000 1.604 163 M HN 0.078 nan 8.290 nan 0.000 0.457 164 R N 2.535 123.009 120.500 -0.042 0.000 2.282 164 R HA 0.438 4.778 4.340 -0.000 0.000 0.195 164 R C 0.036 176.280 176.300 -0.092 0.000 0.909 164 R CA 0.562 56.631 56.100 -0.053 0.000 1.039 164 R CB 0.100 30.382 30.300 -0.029 0.000 1.015 164 R HN 0.607 nan 8.270 nan 0.000 0.513 165 I N 0.147 120.633 120.570 -0.140 0.000 2.619 165 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 165 I C -1.387 174.543 176.117 -0.311 0.000 1.100 165 I CA -1.071 60.060 61.300 -0.282 0.000 1.043 165 I CB 2.627 40.380 38.000 -0.411 0.000 1.239 165 I HN -0.236 nan 8.210 nan 0.000 0.420 166 F N 6.080 125.715 119.950 -0.526 0.000 2.539 166 F HA 0.567 5.094 4.527 -0.000 0.000 0.318 166 F C -1.414 174.077 175.800 -0.516 0.000 1.135 166 F CA -0.709 57.024 58.000 -0.444 0.000 0.915 166 F CB 1.230 40.090 39.000 -0.233 0.000 1.176 166 F HN 0.189 nan 8.300 nan 0.000 0.440 167 Y N 3.519 123.226 120.300 -0.988 0.000 2.341 167 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 167 Y C 0.566 176.057 175.900 -0.681 0.000 1.014 167 Y CA -0.752 56.930 58.100 -0.698 0.000 1.111 167 Y CB 1.894 39.938 38.460 -0.693 0.000 1.194 167 Y HN 0.778 nan 8.280 nan 0.000 0.462 168 G N 1.198 109.909 108.800 -0.148 0.000 2.601 168 G HA2 0.227 4.187 3.960 -0.000 0.000 0.291 168 G HA3 0.227 4.187 3.960 -0.000 0.000 0.291 168 G C -0.735 174.198 174.900 0.055 0.000 1.456 168 G CA -0.754 44.318 45.100 -0.047 0.000 0.804 168 G HN 0.547 nan 8.290 nan 0.000 0.499 169 D N -0.888 119.568 120.400 0.093 0.000 2.366 169 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 169 D C 0.779 177.140 176.300 0.102 0.000 1.022 169 D CA 0.267 54.327 54.000 0.101 0.000 0.868 169 D CB 0.465 41.334 40.800 0.116 0.000 0.953 169 D HN 0.185 nan 8.370 nan 0.000 0.514 170 S N 0.739 116.515 115.700 0.128 0.000 2.654 170 S HA 0.148 4.617 4.470 -0.000 0.000 0.283 170 S C 0.430 175.111 174.600 0.134 0.000 1.180 170 S CA -0.656 57.623 58.200 0.131 0.000 1.021 170 S CB 2.054 65.364 63.200 0.183 0.000 1.018 170 S HN -0.048 nan 8.310 nan 0.000 0.532 171 D N 2.048 122.538 120.400 0.151 0.000 2.144 171 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 171 D C 1.651 177.988 176.300 0.063 0.000 0.984 171 D CA 1.338 55.458 54.000 0.199 0.000 0.834 171 D CB -0.431 40.554 40.800 0.309 0.000 0.955 171 D HN 0.679 nan 8.370 nan 0.000 0.465 172 N N 0.511 119.261 118.700 0.084 0.000 2.453 172 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 172 N C 0.891 176.425 175.510 0.039 0.000 1.041 172 N CA 0.914 53.988 53.050 0.039 0.000 0.900 172 N CB -0.155 38.375 38.487 0.071 0.000 0.961 172 N HN 0.057 nan 8.380 nan 0.000 0.443 173 D N 0.508 120.977 120.400 0.114 0.000 2.123 173 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 173 D C 1.831 178.217 176.300 0.143 0.000 0.976 173 D CA 0.615 54.762 54.000 0.245 0.000 0.831 173 D CB 0.064 41.049 40.800 0.309 0.000 0.974 173 D HN 0.230 nan 8.370 nan 0.000 0.469 174 I N 1.530 122.098 120.570 -0.004 0.000 2.286 174 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 174 I C 2.592 178.532 176.117 -0.294 0.000 1.104 174 I CA 1.209 62.426 61.300 -0.138 0.000 1.397 174 I CB -1.608 36.270 38.000 -0.203 0.000 1.072 174 I HN 0.065 nan 8.210 nan 0.000 0.417 175 T N -0.331 113.982 114.554 -0.400 0.000 2.867 175 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 175 T C 2.057 176.629 174.700 -0.214 0.000 1.057 175 T CA 1.055 62.924 62.100 -0.385 0.000 1.136 175 T CB -0.440 68.226 68.868 -0.336 0.000 0.874 175 T HN 0.263 nan 8.240 nan 0.000 0.466 176 A N 2.042 124.761 122.820 -0.167 0.000 1.877 176 A HA 0.336 4.656 4.320 -0.000 0.000 0.216 176 A C 2.859 180.332 177.584 -0.184 0.000 1.186 176 A CA 1.856 53.788 52.037 -0.175 0.000 0.620 176 A CB -1.459 17.406 19.000 -0.226 0.000 0.822 176 A HN 0.739 nan 8.150 nan 0.000 0.443 177 A N -0.263 122.463 122.820 -0.156 0.000 1.902 177 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 177 A C 2.227 179.741 177.584 -0.117 0.000 1.181 177 A CA 1.697 53.662 52.037 -0.121 0.000 0.623 177 A CB -0.433 18.541 19.000 -0.044 0.000 0.818 177 A HN 0.540 nan 8.150 nan 0.000 0.443 178 R N -0.346 120.073 120.500 -0.135 0.000 2.115 178 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 178 R C 1.204 177.445 176.300 -0.099 0.000 1.111 178 R CA 1.246 57.276 56.100 -0.116 0.000 0.976 178 R CB -0.193 30.021 30.300 -0.143 0.000 0.870 178 R HN 0.453 nan 8.270 nan 0.000 0.445 179 D N -0.470 119.864 120.400 -0.111 0.000 2.269 179 D HA -0.080 4.559 4.640 -0.000 0.000 0.208 179 D C 1.067 177.315 176.300 -0.087 0.000 0.963 179 D CA 0.870 54.815 54.000 -0.091 0.000 0.864 179 D CB 0.069 40.812 40.800 -0.095 0.000 0.936 179 D HN 0.267 nan 8.370 nan 0.000 0.505 180 C N -0.378 118.863 119.300 -0.099 0.000 2.791 180 C HA 0.355 4.815 4.460 -0.000 0.000 0.270 180 C C 1.815 176.760 174.990 -0.075 0.000 1.257 180 C CA 0.260 59.223 59.018 -0.092 0.000 1.699 180 C CB -0.501 27.172 27.740 -0.112 0.000 1.904 180 C HN 0.510 nan 8.230 nan 0.000 0.603 181 G N 1.819 110.577 108.800 -0.070 0.000 2.153 181 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 181 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 181 G C 0.072 174.938 174.900 -0.057 0.000 0.994 181 G CA 0.724 45.791 45.100 -0.056 0.000 0.698 181 G HN 0.742 nan 8.290 nan 0.000 0.521 182 I N -3.351 117.177 120.570 -0.069 0.000 3.062 182 I HA 0.782 4.952 4.170 -0.000 0.000 0.316 182 I C 0.591 176.662 176.117 -0.075 0.000 1.041 182 I CA -1.764 59.495 61.300 -0.069 0.000 1.069 182 I CB 1.166 39.120 38.000 -0.076 0.000 1.300 182 I HN -0.017 nan 8.210 nan 0.000 0.518 183 R N 1.732 122.180 120.500 -0.087 0.000 2.291 183 R HA 0.379 4.719 4.340 -0.000 0.000 0.333 183 R C -0.273 175.938 176.300 -0.147 0.000 1.082 183 R CA -0.096 55.940 56.100 -0.107 0.000 0.948 183 R CB 0.309 30.542 30.300 -0.113 0.000 1.009 183 R HN 0.971 nan 8.270 nan 0.000 0.460 184 G N 5.618 114.349 108.800 -0.116 0.000 2.319 184 G HA2 0.438 4.397 3.960 -0.000 0.000 0.308 184 G HA3 0.438 4.397 3.960 -0.000 0.000 0.308 184 G C -0.353 174.466 174.900 -0.134 0.000 1.117 184 G CA -0.618 44.417 45.100 -0.109 0.000 0.903 184 G HN 0.564 nan 8.290 nan 0.000 0.436 185 I N 1.836 122.287 120.570 -0.200 0.000 2.406 185 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 185 I C 0.248 176.360 176.117 -0.008 0.000 0.999 185 I CA -1.018 60.217 61.300 -0.110 0.000 1.124 185 I CB 2.078 40.017 38.000 -0.103 0.000 1.289 185 I HN 0.380 nan 8.210 nan 0.000 0.441 186 R N 6.391 126.895 120.500 0.008 0.000 2.390 186 R HA 0.467 4.807 4.340 -0.000 0.000 0.291 186 R C -0.963 175.380 176.300 0.072 0.000 1.070 186 R CA -0.082 56.040 56.100 0.036 0.000 1.014 186 R CB 0.543 30.851 30.300 0.014 0.000 1.007 186 R HN 0.449 nan 8.270 nan 0.000 0.466 187 I N 5.827 126.448 120.570 0.086 0.000 2.493 187 I HA 0.254 4.424 4.170 -0.000 0.000 0.298 187 I C -0.098 176.081 176.117 0.105 0.000 0.998 187 I CA -0.849 60.510 61.300 0.098 0.000 1.137 187 I CB 1.636 39.693 38.000 0.095 0.000 1.310 187 I HN 0.609 nan 8.210 nan 0.000 0.445 188 L N 5.394 126.691 121.223 0.124 0.000 2.331 188 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 188 L C 0.763 177.713 176.870 0.134 0.000 1.106 188 L CA -0.396 54.526 54.840 0.136 0.000 0.824 188 L CB 0.432 42.597 42.059 0.176 0.000 1.142 188 L HN 0.507 nan 8.230 nan 0.000 0.443 189 R N 2.881 123.456 120.500 0.125 0.000 2.389 189 R HA 0.438 4.778 4.340 -0.000 0.000 0.295 189 R C -0.054 176.341 176.300 0.158 0.000 1.075 189 R CA -0.456 55.729 56.100 0.143 0.000 1.005 189 R CB 0.952 31.314 30.300 0.102 0.000 0.987 189 R HN 0.758 nan 8.270 nan 0.000 0.452 190 A N 3.489 126.437 122.820 0.212 0.000 2.520 190 A HA 0.195 4.515 4.320 -0.000 0.000 0.235 190 A C 1.197 178.883 177.584 0.169 0.000 1.065 190 A CA 0.587 52.739 52.037 0.192 0.000 0.764 190 A CB 0.316 19.444 19.000 0.213 0.000 1.002 190 A HN 1.010 nan 8.150 nan 0.000 0.502 191 A N 1.698 124.585 122.820 0.111 0.000 2.015 191 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 191 A C 1.401 179.043 177.584 0.097 0.000 1.163 191 A CA 1.614 53.703 52.037 0.086 0.000 0.646 191 A CB -0.587 18.444 19.000 0.051 0.000 0.806 191 A HN 1.021 nan 8.150 nan 0.000 0.448 192 N N -0.290 118.485 118.700 0.125 0.000 2.276 192 N HA 0.071 4.811 4.740 -0.000 0.000 0.212 192 N C 0.271 175.977 175.510 0.327 0.000 1.127 192 N CA 0.543 53.684 53.050 0.152 0.000 0.834 192 N CB -0.514 38.014 38.487 0.069 0.000 1.014 192 N HN 0.183 nan 8.380 nan 0.000 0.491 193 S N 0.021 115.931 115.700 0.349 0.000 2.585 193 S HA 0.143 4.613 4.470 -0.000 0.000 0.273 193 S C 1.232 175.914 174.600 0.137 0.000 1.339 193 S CA 0.002 58.353 58.200 0.252 0.000 1.028 193 S CB 0.493 63.819 63.200 0.211 0.000 0.906 193 S HN 0.468 nan 8.310 nan 0.000 0.528 194 T N 1.310 115.920 114.554 0.092 0.000 3.107 194 T HA 0.114 4.464 4.350 -0.000 0.000 0.249 194 T C 0.252 175.093 174.700 0.235 0.000 1.096 194 T CA -0.009 62.184 62.100 0.154 0.000 1.012 194 T CB -0.308 68.691 68.868 0.219 0.000 0.977 194 T HN 0.590 nan 8.240 nan 0.000 0.527 195 Y N 3.384 123.702 120.300 0.029 0.000 2.600 195 Y HA 0.486 5.036 4.550 -0.000 0.000 0.351 195 Y C -0.300 175.632 175.900 0.052 0.000 1.042 195 Y CA -2.015 56.103 58.100 0.030 0.000 1.333 195 Y CB -0.235 38.205 38.460 -0.034 0.000 1.172 195 Y HN -0.053 nan 8.280 nan 0.000 0.517 196 K N 6.202 126.689 120.400 0.145 0.000 2.281 196 K HA 0.544 4.864 4.320 -0.000 0.000 0.242 196 K C -2.295 174.296 176.600 -0.015 0.000 0.971 196 K CA -1.737 54.554 56.287 0.008 0.000 0.834 196 K CB 1.023 33.561 32.500 0.064 0.000 1.181 196 K HN 0.484 nan 8.250 nan 0.000 0.435 197 P HA 0.304 nan 4.420 nan 0.000 0.276 197 P C -0.249 176.984 177.300 -0.111 0.000 1.252 197 P CA -0.573 62.498 63.100 -0.049 0.000 0.802 197 P CB 0.621 32.309 31.700 -0.021 0.000 1.035 198 L N 1.941 123.128 121.223 -0.059 0.000 2.456 198 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 198 L C -1.432 175.403 176.870 -0.058 0.000 1.189 198 L CA -1.575 53.231 54.840 -0.057 0.000 0.846 198 L CB -0.241 41.819 42.059 0.002 0.000 1.111 198 L HN 0.364 nan 8.230 nan 0.000 0.475 199 P HA 0.082 nan 4.420 nan 0.000 0.276 199 P C -1.222 176.073 177.300 -0.008 0.000 1.252 199 P CA -0.649 62.431 63.100 -0.034 0.000 0.802 199 P CB 0.698 32.388 31.700 -0.017 0.000 1.035 200 Q N 0.263 120.054 119.800 -0.015 0.000 2.423 200 Q HA 0.386 4.726 4.340 -0.000 0.000 0.235 200 Q C -0.022 175.961 176.000 -0.028 0.000 1.100 200 Q CA -0.223 55.564 55.803 -0.026 0.000 0.908 200 Q CB 0.542 29.247 28.738 -0.055 0.000 1.312 200 Q HN 0.471 nan 8.270 nan 0.000 0.497 201 A N 1.177 123.984 122.820 -0.022 0.000 2.492 201 A HA 0.457 4.777 4.320 -0.000 0.000 0.254 201 A C 1.260 178.770 177.584 -0.124 0.000 1.091 201 A CA 0.836 52.842 52.037 -0.051 0.000 0.768 201 A CB -0.075 18.889 19.000 -0.060 0.000 1.028 201 A HN 0.935 nan 8.150 nan 0.000 0.498 202 G N 0.957 109.698 108.800 -0.098 0.000 2.176 202 G HA2 0.013 3.973 3.960 -0.000 0.000 0.232 202 G HA3 0.013 3.973 3.960 -0.000 0.000 0.232 202 G C 1.132 175.974 174.900 -0.097 0.000 0.986 202 G CA 0.782 45.807 45.100 -0.124 0.000 0.643 202 G HN 1.987 nan 8.290 nan 0.000 0.522 203 A N -0.609 122.131 122.820 -0.133 0.000 2.186 203 A HA 0.411 4.731 4.320 -0.000 0.000 0.219 203 A C 1.526 178.818 177.584 -0.488 0.000 1.159 203 A CA 1.850 53.701 52.037 -0.309 0.000 0.680 203 A CB -0.423 18.329 19.000 -0.413 0.000 0.787 203 A HN 0.801 nan 8.150 nan 0.000 0.467 204 F N -1.577 118.352 119.950 -0.036 0.000 2.683 204 F HA 0.395 4.922 4.527 -0.000 0.000 0.306 204 F C 1.649 177.433 175.800 -0.027 0.000 1.102 204 F CA 0.244 58.228 58.000 -0.026 0.000 1.244 204 F CB 0.347 39.334 39.000 -0.021 0.000 1.029 204 F HN 0.279 nan 8.300 nan 0.000 0.545 205 G N 0.722 109.565 108.800 0.071 0.000 2.155 205 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 205 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 205 G C 0.326 175.264 174.900 0.064 0.000 0.983 205 G CA 0.443 45.574 45.100 0.051 0.000 0.676 205 G HN 0.397 nan 8.290 nan 0.000 0.528 206 E N 0.976 121.212 120.200 0.060 0.000 2.371 206 E HA 0.396 4.746 4.350 -0.000 0.000 0.257 206 E C 0.096 176.645 176.600 -0.084 0.000 1.134 206 E CA -0.456 55.948 56.400 0.007 0.000 0.919 206 E CB 0.906 30.619 29.700 0.022 0.000 1.025 206 E HN 0.490 nan 8.360 nan 0.000 0.438 207 E N -0.008 120.092 120.200 -0.167 0.000 2.383 207 E HA 0.305 4.655 4.350 -0.000 0.000 0.264 207 E C -0.740 175.752 176.600 -0.180 0.000 1.050 207 E CA -0.403 55.812 56.400 -0.307 0.000 0.896 207 E CB 1.386 30.878 29.700 -0.347 0.000 0.982 207 E HN 0.261 nan 8.360 nan 0.000 0.424 208 V N 3.942 123.745 119.914 -0.186 0.000 2.577 208 V HA 0.262 4.382 4.120 -0.000 0.000 0.303 208 V C -0.153 176.011 176.094 0.117 0.000 1.042 208 V CA -0.706 61.528 62.300 -0.109 0.000 0.872 208 V CB 1.426 33.008 31.823 -0.402 0.000 0.998 208 V HN 0.570 nan 8.190 nan 0.000 0.423 209 I N 5.062 125.729 120.570 0.162 0.000 2.533 209 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 209 I C 0.610 176.911 176.117 0.306 0.000 1.109 209 I CA -0.181 61.239 61.300 0.199 0.000 1.412 209 I CB 1.282 39.349 38.000 0.112 0.000 1.396 209 I HN 0.601 nan 8.210 nan 0.000 0.543 210 V N 4.551 124.631 119.914 0.277 0.000 2.963 210 V HA 0.118 4.238 4.120 -0.000 0.000 0.306 210 V C 0.894 176.992 176.094 0.006 0.000 1.077 210 V CA -0.717 61.648 62.300 0.109 0.000 1.124 210 V CB 0.519 32.310 31.823 -0.054 0.000 0.987 210 V HN 0.987 nan 8.190 nan 0.000 0.487 211 N N 1.474 120.143 118.700 -0.051 0.000 2.678 211 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 211 N C 0.954 176.352 175.510 -0.185 0.000 1.119 211 N CA 1.430 54.438 53.050 -0.071 0.000 0.718 211 N CB -1.768 36.670 38.487 -0.082 0.000 1.060 211 N HN 1.271 nan 8.380 nan 0.000 0.552 212 S N -0.825 114.846 115.700 -0.048 0.000 2.710 212 S HA 0.011 4.480 4.470 -0.000 0.000 0.224 212 S C 1.367 175.959 174.600 -0.012 0.000 0.948 212 S CA 0.010 58.169 58.200 -0.068 0.000 0.949 212 S CB 0.252 63.467 63.200 0.026 0.000 0.778 212 S HN 0.470 nan 8.310 nan 0.000 0.498 213 E N 1.087 121.310 120.200 0.039 0.000 2.427 213 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 213 E C 0.302 177.019 176.600 0.195 0.000 1.028 213 E CA 0.236 56.724 56.400 0.146 0.000 0.864 213 E CB -0.418 29.397 29.700 0.192 0.000 0.813 213 E HN 0.855 nan 8.360 nan 0.000 0.514 214 Y N 0.000 120.324 120.300 0.040 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 214 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758