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 3fmi_1_A DATA FIRST_RESID -4 DATA SEQUENCE YFQSHMTILV VTGTGTGVGK TVVCAALASA ARQAGIDVAV CKPVQTGTAR DATA SEQUENCE GDDDLAEVGR LAGVTQLAGL ARYPQPMAPA AAAEHAGMAL PARDQIVRLI DATA SEQUENCE ADLDRPGRLT LVEGAGGLLV ELAEPGVTLR DVAVDVAAAA LVVVTADLGT DATA SEQUENCE LNHTKLTLEA LAAQQVSXAG LVIGSWPDPP GLVAASNRSA LARIAMVRAA DATA SEQUENCE LPAGAASLDA GDFAAMSAAA FDRNWVAGLV G 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 -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.959 175.900 0.098 0.000 1.272 -4 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 -4 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 -3 F N 5.707 125.685 119.950 0.048 0.000 2.506 -3 F HA 0.189 4.717 4.527 0.002 0.000 0.369 -3 F C 0.758 176.562 175.800 0.007 0.000 1.114 -3 F CA -0.519 57.488 58.000 0.012 0.000 1.121 -3 F CB 0.301 39.284 39.000 -0.029 0.000 1.104 -3 F HN 0.257 nan 8.300 nan 0.000 0.564 -2 Q N 3.422 123.020 119.800 -0.336 0.000 2.256 -2 Q HA 0.338 4.678 4.340 -0.000 0.000 0.254 -2 Q C 0.205 175.714 176.000 -0.818 0.000 0.916 -2 Q CA -0.149 55.377 55.803 -0.462 0.000 0.932 -2 Q CB 1.384 30.014 28.738 -0.180 0.000 1.207 -2 Q HN 0.650 nan 8.270 nan 0.000 0.426 -1 S N 2.016 117.215 115.700 -0.836 0.000 2.528 -1 S HA 0.087 4.557 4.470 -0.000 0.000 0.219 -1 S C 0.281 174.454 174.600 -0.710 0.000 0.985 -1 S CA 0.038 57.719 58.200 -0.865 0.000 0.914 -1 S CB -0.173 62.579 63.200 -0.745 0.000 0.776 -1 S HN 0.702 nan 8.310 nan 0.000 0.526 0 H N 0.670 119.624 119.070 -0.192 0.000 2.908 0 H HA 0.458 5.015 4.556 0.001 0.000 0.350 0 H C 0.014 175.289 175.328 -0.088 0.000 1.217 0 H CA -1.053 54.933 56.048 -0.104 0.000 1.168 0 H CB 1.290 31.003 29.762 -0.082 0.000 1.891 0 H HN 0.286 nan 8.280 nan 0.000 0.566 1 M N 0.156 119.809 119.600 0.089 0.000 2.240 1 M HA 0.313 4.793 4.480 -0.000 0.000 0.333 1 M C -0.449 175.852 176.300 0.002 0.000 1.110 1 M CA 0.081 55.395 55.300 0.022 0.000 1.173 1 M CB 0.303 32.913 32.600 0.017 0.000 1.458 1 M HN 0.215 nan 8.290 nan 0.000 0.458 2 T N 3.901 118.438 114.554 -0.027 0.000 2.817 2 T HA 0.580 4.930 4.350 -0.000 0.000 0.293 2 T C -0.142 174.536 174.700 -0.036 0.000 0.964 2 T CA -0.365 61.710 62.100 -0.041 0.000 1.085 2 T CB 0.159 68.983 68.868 -0.074 0.000 0.921 2 T HN 0.526 nan 8.240 nan 0.000 0.502 3 I N 3.934 124.488 120.570 -0.027 0.000 2.378 3 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 3 I C -0.473 175.638 176.117 -0.010 0.000 0.992 3 I CA -0.695 60.594 61.300 -0.018 0.000 1.154 3 I CB 1.378 39.370 38.000 -0.014 0.000 1.315 3 I HN 0.301 nan 8.210 nan 0.000 0.448 4 L N 6.733 127.955 121.223 -0.002 0.000 2.356 4 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 4 L C -0.195 176.692 176.870 0.029 0.000 0.996 4 L CA -1.119 53.734 54.840 0.022 0.000 0.822 4 L CB 2.051 44.131 42.059 0.035 0.000 1.256 4 L HN 0.416 nan 8.230 nan 0.000 0.413 5 V N 2.080 122.015 119.914 0.034 0.000 2.583 5 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 5 V C -0.096 176.028 176.094 0.051 0.000 1.051 5 V CA -0.413 61.908 62.300 0.036 0.000 1.010 5 V CB 1.532 33.372 31.823 0.029 0.000 0.988 5 V HN 0.425 nan 8.190 nan 0.000 0.478 6 V N 4.793 124.738 119.914 0.052 0.000 2.334 6 V HA 0.550 4.670 4.120 -0.000 0.000 0.281 6 V C 0.352 176.477 176.094 0.052 0.000 1.016 6 V CA 0.136 62.475 62.300 0.065 0.000 0.832 6 V CB 1.036 32.905 31.823 0.076 0.000 0.999 6 V HN 1.181 nan 8.190 nan 0.000 0.439 7 T N 3.271 117.855 114.554 0.049 0.000 2.927 7 T HA 0.865 5.215 4.350 -0.000 0.000 0.286 7 T C 0.032 174.754 174.700 0.036 0.000 1.040 7 T CA 0.084 62.206 62.100 0.036 0.000 1.010 7 T CB 1.924 70.809 68.868 0.028 0.000 1.177 7 T HN 0.901 nan 8.240 nan 0.000 0.546 8 G N -0.229 108.585 108.800 0.023 0.000 2.658 8 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 8 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 8 G C 0.859 175.759 174.900 -0.001 0.000 1.320 8 G CA 0.049 45.160 45.100 0.018 0.000 0.933 8 G HN 0.795 nan 8.290 nan 0.000 0.476 9 T N -2.703 111.850 114.554 -0.002 0.000 3.085 9 T HA 0.426 4.776 4.350 -0.000 0.000 0.263 9 T C 1.119 175.741 174.700 -0.130 0.000 1.127 9 T CA 1.093 63.174 62.100 -0.032 0.000 1.103 9 T CB 0.051 68.939 68.868 0.033 0.000 0.921 9 T HN 1.310 nan 8.240 nan 0.000 0.510 10 G N -0.279 108.470 108.800 -0.085 0.000 2.650 10 G HA2 0.477 4.437 3.960 -0.000 0.000 0.310 10 G HA3 0.477 4.437 3.960 -0.000 0.000 0.310 10 G C -1.361 173.514 174.900 -0.042 0.000 1.270 10 G CA -0.331 44.707 45.100 -0.104 0.000 0.810 10 G HN 0.155 nan 8.290 nan 0.000 0.493 11 T N -1.013 113.520 114.554 -0.035 0.000 2.907 11 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 11 T C 1.307 176.009 174.700 0.002 0.000 1.004 11 T CA 1.587 63.681 62.100 -0.011 0.000 1.063 11 T CB 0.491 69.352 68.868 -0.011 0.000 0.992 11 T HN 2.397 nan 8.240 nan 0.000 0.483 12 G N 2.050 110.857 108.800 0.012 0.000 2.160 12 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 12 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 12 G C 0.742 175.660 174.900 0.029 0.000 1.008 12 G CA 0.679 45.791 45.100 0.020 0.000 0.724 12 G HN 1.542 nan 8.290 nan 0.000 0.514 13 V N -3.026 116.907 119.914 0.032 0.000 3.649 13 V HA 0.615 4.735 4.120 -0.000 0.000 0.275 13 V C 1.769 177.895 176.094 0.053 0.000 1.281 13 V CA 1.070 63.396 62.300 0.042 0.000 1.143 13 V CB -0.014 31.832 31.823 0.039 0.000 0.892 13 V HN 2.189 nan 8.190 nan 0.000 0.441 14 G N 0.654 109.486 108.800 0.054 0.000 2.135 14 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.183 14 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.183 14 G C 0.605 175.554 174.900 0.080 0.000 1.004 14 G CA 0.327 45.469 45.100 0.070 0.000 0.677 14 G HN 0.442 nan 8.290 nan 0.000 0.512 15 K N -0.345 120.096 120.400 0.067 0.000 2.032 15 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 15 K C 2.528 179.180 176.600 0.087 0.000 1.048 15 K CA 1.961 58.292 56.287 0.074 0.000 0.927 15 K CB -0.326 32.207 32.500 0.056 0.000 0.712 15 K HN 0.398 nan 8.250 nan 0.000 0.441 16 T N 1.189 115.787 114.554 0.073 0.000 2.777 16 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 16 T C 2.073 176.832 174.700 0.099 0.000 1.040 16 T CA 1.087 63.228 62.100 0.068 0.000 1.141 16 T CB -0.143 68.749 68.868 0.040 0.000 0.868 16 T HN -0.046 nan 8.240 nan 0.000 0.444 17 V N 1.211 121.199 119.914 0.123 0.000 2.548 17 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 17 V C 2.613 178.882 176.094 0.291 0.000 1.055 17 V CA 0.944 63.368 62.300 0.207 0.000 1.065 17 V CB -0.532 31.414 31.823 0.205 0.000 0.681 17 V HN 0.312 nan 8.190 nan 0.000 0.462 18 V N -1.086 118.958 119.914 0.217 0.000 2.295 18 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 18 V C 2.552 178.799 176.094 0.255 0.000 1.049 18 V CA 2.193 64.642 62.300 0.249 0.000 1.024 18 V CB -0.754 31.188 31.823 0.198 0.000 0.648 18 V HN 0.629 nan 8.190 nan 0.000 0.447 19 C N 0.317 119.725 119.300 0.180 0.000 2.376 19 C HA -0.229 4.231 4.460 -0.000 0.000 0.275 19 C C 3.126 178.208 174.990 0.154 0.000 1.200 19 C CA 1.184 60.283 59.018 0.135 0.000 1.756 19 C CB -1.389 26.406 27.740 0.092 0.000 2.050 19 C HN 0.651 nan 8.230 nan 0.000 0.460 20 A N 0.153 123.095 122.820 0.203 0.000 1.902 20 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 20 A C 2.352 180.204 177.584 0.448 0.000 1.181 20 A CA 2.293 54.487 52.037 0.261 0.000 0.623 20 A CB -0.939 18.157 19.000 0.160 0.000 0.818 20 A HN 0.623 nan 8.150 nan 0.000 0.443 21 A N -0.607 122.504 122.820 0.486 0.000 1.873 21 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 21 A C 2.140 179.839 177.584 0.191 0.000 1.186 21 A CA 1.722 53.940 52.037 0.302 0.000 0.616 21 A CB -0.621 18.543 19.000 0.273 0.000 0.823 21 A HN 0.746 nan 8.150 nan 0.000 0.442 22 L N -0.309 120.958 121.223 0.073 0.000 2.093 22 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 22 L C 2.587 179.354 176.870 -0.172 0.000 1.085 22 L CA 2.033 56.655 54.840 -0.363 0.000 0.755 22 L CB -0.780 41.086 42.059 -0.323 0.000 0.904 22 L HN 0.331 nan 8.230 nan 0.000 0.435 23 A N -1.384 121.426 122.820 -0.017 0.000 1.877 23 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 23 A C 2.521 180.116 177.584 0.017 0.000 1.186 23 A CA 1.977 54.014 52.037 -0.000 0.000 0.620 23 A CB -1.209 17.817 19.000 0.045 0.000 0.822 23 A HN 0.536 nan 8.150 nan 0.000 0.443 24 S N -0.411 115.342 115.700 0.089 0.000 2.348 24 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 24 S C 2.241 176.862 174.600 0.034 0.000 1.033 24 S CA 1.752 60.014 58.200 0.103 0.000 1.010 24 S CB -0.591 62.739 63.200 0.216 0.000 0.891 24 S HN 0.886 nan 8.310 nan 0.000 0.442 25 A N 1.398 124.217 122.820 -0.001 0.000 1.917 25 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 25 A C 2.461 180.006 177.584 -0.066 0.000 1.182 25 A CA 2.201 54.221 52.037 -0.028 0.000 0.633 25 A CB -1.418 17.544 19.000 -0.063 0.000 0.819 25 A HN 0.813 nan 8.150 nan 0.000 0.448 26 A N -0.948 121.804 122.820 -0.114 0.000 1.929 26 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 26 A C 2.212 179.760 177.584 -0.061 0.000 1.176 26 A CA 1.492 53.460 52.037 -0.115 0.000 0.628 26 A CB -0.433 18.476 19.000 -0.152 0.000 0.816 26 A HN 0.517 nan 8.150 nan 0.000 0.444 27 R N -0.451 120.028 120.500 -0.034 0.000 2.091 27 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 27 R C 2.338 178.635 176.300 -0.005 0.000 1.136 27 R CA 1.965 58.058 56.100 -0.012 0.000 0.959 27 R CB -0.240 30.065 30.300 0.008 0.000 0.856 27 R HN 0.684 nan 8.270 nan 0.000 0.437 28 Q N -1.144 118.656 119.800 0.000 0.000 2.297 28 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 28 Q C 1.569 177.569 176.000 0.001 0.000 0.962 28 Q CA 1.025 56.833 55.803 0.008 0.000 0.879 28 Q CB 0.246 28.995 28.738 0.018 0.000 0.947 28 Q HN 0.337 nan 8.270 nan 0.000 0.462 29 A N 0.178 122.991 122.820 -0.013 0.000 2.238 29 A HA 0.267 4.587 4.320 -0.000 0.000 0.208 29 A C 1.395 178.969 177.584 -0.017 0.000 1.177 29 A CA 0.707 52.733 52.037 -0.018 0.000 0.804 29 A CB -0.386 18.591 19.000 -0.038 0.000 0.823 29 A HN 0.424 nan 8.150 nan 0.000 0.482 30 G N -0.744 108.048 108.800 -0.012 0.000 2.147 30 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 30 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 30 G C -0.015 174.877 174.900 -0.012 0.000 1.005 30 G CA 0.307 45.403 45.100 -0.008 0.000 0.713 30 G HN 0.510 nan 8.290 nan 0.000 0.515 31 I N 0.670 121.225 120.570 -0.026 0.000 2.353 31 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 31 I C 0.294 176.396 176.117 -0.025 0.000 0.992 31 I CA -0.840 60.441 61.300 -0.032 0.000 1.268 31 I CB 1.261 39.224 38.000 -0.062 0.000 1.387 31 I HN 0.056 nan 8.210 nan 0.000 0.478 32 D N 5.989 126.380 120.400 -0.015 0.000 2.417 32 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 32 D C -0.833 175.456 176.300 -0.019 0.000 1.166 32 D CA 0.266 54.259 54.000 -0.011 0.000 0.881 32 D CB 0.876 41.675 40.800 -0.002 0.000 1.164 32 D HN 0.102 nan 8.370 nan 0.000 0.467 33 V N 3.297 123.202 119.914 -0.016 0.000 2.448 33 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 33 V C 0.243 176.331 176.094 -0.009 0.000 1.025 33 V CA -0.940 61.349 62.300 -0.019 0.000 0.859 33 V CB 1.276 33.085 31.823 -0.023 0.000 0.988 33 V HN 0.749 nan 8.190 nan 0.000 0.431 34 A N 4.742 127.556 122.820 -0.010 0.000 2.324 34 A HA 0.888 5.208 4.320 -0.000 0.000 0.330 34 A C -0.754 176.829 177.584 -0.003 0.000 1.165 34 A CA -0.541 51.494 52.037 -0.004 0.000 0.813 34 A CB 1.507 20.505 19.000 -0.003 0.000 1.197 34 A HN 0.665 nan 8.150 nan 0.000 0.484 35 V N 1.166 121.080 119.914 0.001 0.000 2.540 35 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 35 V C -0.438 175.658 176.094 0.004 0.000 1.035 35 V CA -0.564 61.740 62.300 0.005 0.000 0.873 35 V CB 1.267 33.097 31.823 0.011 0.000 0.992 35 V HN 1.069 nan 8.190 nan 0.000 0.428 36 C N 5.519 124.823 119.300 0.006 0.000 2.396 36 C HA 0.801 5.261 4.460 -0.000 0.000 0.321 36 C C -0.363 174.632 174.990 0.008 0.000 1.233 36 C CA -0.795 58.225 59.018 0.004 0.000 1.440 36 C CB 0.944 28.686 27.740 0.003 0.000 2.110 36 C HN 0.980 nan 8.230 nan 0.000 0.473 37 K N 7.236 127.639 120.400 0.005 0.000 2.592 37 K HA 0.450 4.770 4.320 -0.000 0.000 0.212 37 K C -1.775 174.827 176.600 0.004 0.000 1.013 37 K CA -1.261 55.031 56.287 0.008 0.000 1.034 37 K CB 1.180 33.683 32.500 0.006 0.000 1.292 37 K HN 0.502 nan 8.250 nan 0.000 0.521 38 P HA -0.104 nan 4.420 nan 0.000 0.218 38 P C -0.271 177.038 177.300 0.015 0.000 1.149 38 P CA 0.522 63.628 63.100 0.010 0.000 0.817 38 P CB 0.322 32.033 31.700 0.018 0.000 0.785 39 V N 0.510 120.445 119.914 0.035 0.000 2.482 39 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 39 V C -0.530 175.603 176.094 0.065 0.000 1.026 39 V CA -0.538 61.805 62.300 0.072 0.000 0.856 39 V CB 1.730 33.634 31.823 0.134 0.000 1.001 39 V HN -0.078 nan 8.190 nan 0.000 0.424 40 Q N 3.633 123.457 119.800 0.040 0.000 2.325 40 Q HA 0.692 5.032 4.340 -0.000 0.000 0.270 40 Q C -0.217 175.838 176.000 0.091 0.000 1.020 40 Q CA -0.230 55.597 55.803 0.039 0.000 0.785 40 Q CB 2.006 30.739 28.738 -0.007 0.000 1.259 40 Q HN 0.950 nan 8.270 nan 0.000 0.452 41 T N 0.140 114.762 114.554 0.114 0.000 2.938 41 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 41 T C 0.777 175.517 174.700 0.066 0.000 1.028 41 T CA -0.100 62.083 62.100 0.137 0.000 1.005 41 T CB 1.378 70.321 68.868 0.124 0.000 1.157 41 T HN 1.302 nan 8.240 nan 0.000 0.550 42 G N 0.400 109.232 108.800 0.054 0.000 2.155 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 42 G C 0.962 175.873 174.900 0.018 0.000 0.983 42 G CA 1.291 46.405 45.100 0.023 0.000 0.676 42 G HN 1.682 nan 8.290 nan 0.000 0.528 43 T N -2.580 111.988 114.554 0.024 0.000 2.881 43 T HA 0.212 4.562 4.350 -0.000 0.000 0.270 43 T C 2.455 177.160 174.700 0.008 0.000 1.068 43 T CA 1.879 63.985 62.100 0.009 0.000 1.131 43 T CB -0.281 68.585 68.868 -0.002 0.000 0.871 43 T HN 1.437 nan 8.240 nan 0.000 0.479 44 A N 2.402 125.230 122.820 0.014 0.000 2.067 44 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 44 A C 2.343 179.930 177.584 0.005 0.000 1.158 44 A CA 1.220 53.264 52.037 0.012 0.000 0.661 44 A CB -0.542 18.468 19.000 0.017 0.000 0.801 44 A HN 0.765 nan 8.150 nan 0.000 0.452 45 R N -1.887 118.614 120.500 0.002 0.000 2.334 45 R HA 0.396 4.736 4.340 -0.000 0.000 0.216 45 R C 1.071 177.371 176.300 -0.000 0.000 0.905 45 R CA 0.963 57.062 56.100 -0.001 0.000 1.064 45 R CB -0.377 29.920 30.300 -0.004 0.000 1.046 45 R HN 0.623 nan 8.270 nan 0.000 0.508 46 G N 0.132 108.932 108.800 0.000 0.000 2.194 46 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 46 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 46 G C -0.820 174.079 174.900 -0.003 0.000 0.987 46 G CA -0.005 45.094 45.100 -0.002 0.000 0.635 46 G HN 0.432 nan 8.290 nan 0.000 0.520 47 D N 1.522 121.922 120.400 0.000 0.000 2.472 47 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 47 D C -0.162 176.138 176.300 -0.001 0.000 1.174 47 D CA 0.829 54.830 54.000 0.002 0.000 0.883 47 D CB 0.972 41.777 40.800 0.008 0.000 1.149 47 D HN 0.215 nan 8.370 nan 0.000 0.488 48 D N 1.995 122.392 120.400 -0.005 0.000 2.337 48 D HA 0.073 4.713 4.640 -0.000 0.000 0.238 48 D C -0.110 176.184 176.300 -0.009 0.000 1.331 48 D CA -0.455 53.540 54.000 -0.009 0.000 0.967 48 D CB 0.789 41.581 40.800 -0.013 0.000 1.382 48 D HN -0.005 nan 8.370 nan 0.000 0.549 49 D N 2.186 122.584 120.400 -0.003 0.000 2.144 49 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 49 D C 2.045 178.342 176.300 -0.006 0.000 0.978 49 D CA 0.337 54.336 54.000 -0.001 0.000 0.833 49 D CB 0.529 41.334 40.800 0.010 0.000 0.961 49 D HN 0.325 nan 8.370 nan 0.000 0.470 50 L N 1.207 122.425 121.223 -0.008 0.000 2.012 50 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 50 L C 2.420 179.279 176.870 -0.018 0.000 1.073 50 L CA 1.344 56.178 54.840 -0.010 0.000 0.748 50 L CB -1.332 40.720 42.059 -0.012 0.000 0.891 50 L HN -0.048 nan 8.230 nan 0.000 0.431 51 A N -1.068 121.739 122.820 -0.021 0.000 1.933 51 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 51 A C 2.330 179.891 177.584 -0.039 0.000 1.175 51 A CA 1.730 53.751 52.037 -0.027 0.000 0.628 51 A CB -0.567 18.419 19.000 -0.024 0.000 0.814 51 A HN 0.523 nan 8.150 nan 0.000 0.444 52 E N -0.199 119.977 120.200 -0.040 0.000 2.058 52 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 52 E C 1.846 178.391 176.600 -0.091 0.000 0.997 52 E CA 1.587 57.950 56.400 -0.062 0.000 0.801 52 E CB -0.166 29.505 29.700 -0.048 0.000 0.746 52 E HN 0.312 nan 8.360 nan 0.000 0.450 53 V N 0.660 120.539 119.914 -0.060 0.000 2.295 53 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 53 V C 2.398 178.456 176.094 -0.060 0.000 1.049 53 V CA 1.942 64.210 62.300 -0.055 0.000 1.024 53 V CB -1.074 30.743 31.823 -0.010 0.000 0.648 53 V HN 0.541 nan 8.190 nan 0.000 0.447 54 G N -0.602 108.172 108.800 -0.043 0.000 2.459 54 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 54 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 54 G C 1.749 176.617 174.900 -0.054 0.000 1.183 54 G CA 0.902 45.980 45.100 -0.036 0.000 0.776 54 G HN 0.376 nan 8.290 nan 0.000 0.552 55 R N -0.469 119.987 120.500 -0.073 0.000 2.096 55 R HA -0.012 4.328 4.340 -0.000 0.000 0.240 55 R C 2.683 178.893 176.300 -0.151 0.000 1.139 55 R CA 1.383 57.428 56.100 -0.092 0.000 0.952 55 R CB -0.384 29.861 30.300 -0.092 0.000 0.854 55 R HN 0.374 nan 8.270 nan 0.000 0.436 56 L N -1.228 119.841 121.223 -0.257 0.000 2.095 56 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 56 L C 2.238 178.912 176.870 -0.327 0.000 1.080 56 L CA 1.091 55.612 54.840 -0.531 0.000 0.759 56 L CB -0.114 41.337 42.059 -1.013 0.000 0.914 56 L HN 0.205 nan 8.230 nan 0.000 0.439 57 A N -1.320 121.428 122.820 -0.121 0.000 2.288 57 A HA 0.383 4.703 4.320 -0.000 0.000 0.216 57 A C 1.649 179.264 177.584 0.052 0.000 1.199 57 A CA 0.619 52.700 52.037 0.073 0.000 0.891 57 A CB 0.167 19.239 19.000 0.120 0.000 0.923 57 A HN 0.432 nan 8.150 nan 0.000 0.500 58 G N -0.691 108.113 108.800 0.007 0.000 2.148 58 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 58 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 58 G C 0.265 175.172 174.900 0.011 0.000 0.981 58 G CA 0.212 45.318 45.100 0.010 0.000 0.670 58 G HN 0.799 nan 8.290 nan 0.000 0.528 59 V N 0.815 120.735 119.914 0.010 0.000 2.599 59 V HA 0.371 4.491 4.120 -0.000 0.000 0.300 59 V C 1.741 177.835 176.094 0.001 0.000 1.034 59 V CA 1.578 63.883 62.300 0.008 0.000 1.115 59 V CB 1.375 33.204 31.823 0.010 0.000 0.934 59 V HN 0.630 nan 8.190 nan 0.000 0.485 60 T N 3.238 117.793 114.554 0.001 0.000 3.023 60 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 60 T C 0.852 175.550 174.700 -0.002 0.000 1.050 60 T CA 0.236 62.336 62.100 -0.001 0.000 1.088 60 T CB 0.107 68.975 68.868 0.000 0.000 0.946 60 T HN 0.660 nan 8.240 nan 0.000 0.480 61 Q N 1.591 121.391 119.800 -0.001 0.000 2.566 61 Q HA 0.498 4.838 4.340 -0.000 0.000 0.221 61 Q C -1.254 174.745 176.000 -0.002 0.000 1.195 61 Q CA -0.010 55.792 55.803 -0.001 0.000 0.967 61 Q CB 0.616 29.354 28.738 -0.000 0.000 1.337 61 Q HN 0.490 nan 8.270 nan 0.000 0.553 62 L N 1.643 122.863 121.223 -0.004 0.000 2.345 62 L HA 0.683 5.022 4.340 -0.000 0.000 0.274 62 L C -0.434 176.432 176.870 -0.007 0.000 0.999 62 L CA -0.864 53.973 54.840 -0.005 0.000 0.849 62 L CB 1.454 43.508 42.059 -0.008 0.000 1.220 62 L HN 0.394 nan 8.230 nan 0.000 0.422 63 A N 2.683 125.499 122.820 -0.006 0.000 2.256 63 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 63 A C 0.261 177.839 177.584 -0.010 0.000 1.318 63 A CA -0.240 51.792 52.037 -0.008 0.000 0.894 63 A CB 0.852 19.849 19.000 -0.005 0.000 1.165 63 A HN 0.714 nan 8.150 nan 0.000 0.525 64 G N 0.221 109.011 108.800 -0.017 0.000 2.601 64 G HA2 0.605 4.565 3.960 -0.000 0.000 0.317 64 G HA3 0.605 4.565 3.960 -0.000 0.000 0.317 64 G C 0.094 174.976 174.900 -0.029 0.000 1.246 64 G CA -0.330 44.756 45.100 -0.024 0.000 1.012 64 G HN 0.709 nan 8.290 nan 0.000 0.494 65 L N -1.523 119.675 121.223 -0.043 0.000 2.884 65 L HA 0.538 4.878 4.340 -0.000 0.000 0.155 65 L C 0.682 177.496 176.870 -0.093 0.000 1.296 65 L CA 0.129 54.940 54.840 -0.049 0.000 0.946 65 L CB -0.061 41.981 42.059 -0.027 0.000 1.862 65 L HN 0.604 nan 8.230 nan 0.000 0.529 66 A N 1.808 124.554 122.820 -0.123 0.000 2.290 66 A HA 0.658 4.978 4.320 -0.000 0.000 0.310 66 A C -0.770 176.577 177.584 -0.395 0.000 1.202 66 A CA -0.409 51.456 52.037 -0.286 0.000 0.837 66 A CB 0.394 19.257 19.000 -0.229 0.000 1.139 66 A HN 0.435 nan 8.150 nan 0.000 0.509 67 R N 2.011 122.200 120.500 -0.518 0.000 2.561 67 R HA 0.602 4.942 4.340 -0.000 0.000 0.297 67 R C -1.996 173.992 176.300 -0.521 0.000 0.969 67 R CA -0.541 55.312 56.100 -0.411 0.000 0.879 67 R CB 1.286 31.480 30.300 -0.176 0.000 1.178 67 R HN 0.616 nan 8.270 nan 0.000 0.445 68 Y N 1.496 121.800 120.300 0.008 0.000 2.391 68 Y HA 0.322 4.871 4.550 -0.001 0.000 0.341 68 Y C -1.786 174.117 175.900 0.006 0.000 0.965 68 Y CA -2.672 55.435 58.100 0.013 0.000 1.067 68 Y CB 2.045 40.513 38.460 0.014 0.000 1.199 68 Y HN 0.386 nan 8.280 nan 0.000 0.450 69 P HA -0.132 nan 4.420 nan 0.000 0.215 69 P C -0.132 177.193 177.300 0.041 0.000 1.157 69 P CA 1.411 64.559 63.100 0.080 0.000 0.868 69 P CB 0.345 32.096 31.700 0.085 0.000 0.788 70 Q N 0.203 120.011 119.800 0.013 0.000 2.327 70 Q HA 0.142 4.482 4.340 -0.000 0.000 0.254 70 Q C -2.016 173.960 176.000 -0.039 0.000 0.952 70 Q CA -1.998 53.754 55.803 -0.084 0.000 0.884 70 Q CB -0.501 28.083 28.738 -0.257 0.000 1.224 70 Q HN 0.210 nan 8.270 nan 0.000 0.422 71 P HA 0.140 nan 4.420 nan 0.000 0.225 71 P C -0.695 176.585 177.300 -0.034 0.000 1.813 71 P CA 0.346 63.432 63.100 -0.024 0.000 1.013 71 P CB -0.021 31.666 31.700 -0.022 0.000 1.961 72 M N 0.273 119.852 119.600 -0.036 0.000 2.819 72 M HA 0.653 5.133 4.480 -0.000 0.000 0.300 72 M C 0.326 176.608 176.300 -0.030 0.000 1.237 72 M CA -1.371 53.904 55.300 -0.042 0.000 0.813 72 M CB 1.377 33.937 32.600 -0.066 0.000 1.755 72 M HN -0.108 nan 8.290 nan 0.000 0.484 73 A N 0.989 123.789 122.820 -0.035 0.000 2.561 73 A HA 0.207 4.527 4.320 -0.000 0.000 0.234 73 A C -1.931 175.613 177.584 -0.066 0.000 1.055 73 A CA -0.841 51.175 52.037 -0.036 0.000 0.756 73 A CB -0.850 18.129 19.000 -0.035 0.000 0.986 73 A HN 0.597 nan 8.150 nan 0.000 0.505 74 P HA -0.308 nan 4.420 nan 0.000 0.217 74 P C 1.724 178.868 177.300 -0.261 0.000 1.158 74 P CA 2.844 65.861 63.100 -0.137 0.000 0.887 74 P CB 0.063 31.743 31.700 -0.033 0.000 0.792 75 A N -0.523 122.205 122.820 -0.152 0.000 1.908 75 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 75 A C 2.324 179.823 177.584 -0.141 0.000 1.181 75 A CA 2.386 54.338 52.037 -0.142 0.000 0.627 75 A CB -1.551 17.404 19.000 -0.076 0.000 0.818 75 A HN 0.239 nan 8.150 nan 0.000 0.445 76 A N -0.707 122.050 122.820 -0.105 0.000 2.016 76 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 76 A C 2.397 179.941 177.584 -0.068 0.000 1.162 76 A CA 1.530 53.528 52.037 -0.064 0.000 0.662 76 A CB -0.715 18.262 19.000 -0.037 0.000 0.812 76 A HN 0.929 nan 8.150 nan 0.000 0.450 77 A N 0.089 122.825 122.820 -0.141 0.000 1.897 77 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 77 A C 2.475 179.942 177.584 -0.195 0.000 1.181 77 A CA 1.765 53.727 52.037 -0.125 0.000 0.620 77 A CB -0.952 17.992 19.000 -0.093 0.000 0.821 77 A HN 0.921 nan 8.150 nan 0.000 0.443 78 A N 0.061 122.549 122.820 -0.553 0.000 1.865 78 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 78 A C 2.029 179.540 177.584 -0.122 0.000 1.191 78 A CA 2.011 53.733 52.037 -0.526 0.000 0.623 78 A CB -0.654 17.949 19.000 -0.662 0.000 0.826 78 A HN 0.676 nan 8.150 nan 0.000 0.444 79 E N -1.187 118.955 120.200 -0.096 0.000 2.110 79 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 79 E C 1.802 178.408 176.600 0.010 0.000 0.988 79 E CA 1.526 57.908 56.400 -0.030 0.000 0.804 79 E CB -0.315 29.367 29.700 -0.029 0.000 0.745 79 E HN 0.810 nan 8.360 nan 0.000 0.458 80 H N -0.853 118.189 119.070 -0.047 0.000 2.423 80 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 80 H C 1.469 176.800 175.328 0.005 0.000 1.075 80 H CA 1.603 57.640 56.048 -0.018 0.000 1.342 80 H CB 0.099 29.851 29.762 -0.017 0.000 1.395 80 H HN 0.246 nan 8.280 nan 0.000 0.530 81 A N -0.750 122.150 122.820 0.133 0.000 2.308 81 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 81 A C 1.765 179.386 177.584 0.063 0.000 1.216 81 A CA 0.590 52.702 52.037 0.125 0.000 0.864 81 A CB -0.491 18.634 19.000 0.208 0.000 0.902 81 A HN 0.643 nan 8.150 nan 0.000 0.499 82 G N -0.712 108.103 108.800 0.026 0.000 2.198 82 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 82 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 82 G C 0.092 175.020 174.900 0.047 0.000 1.025 82 G CA 0.876 45.986 45.100 0.016 0.000 0.769 82 G HN 0.458 nan 8.290 nan 0.000 0.507 83 M N -0.275 119.374 119.600 0.082 0.000 2.706 83 M HA 0.731 5.211 4.480 -0.000 0.000 0.304 83 M C 0.575 176.934 176.300 0.099 0.000 1.217 83 M CA -0.306 55.072 55.300 0.129 0.000 0.922 83 M CB 1.937 34.700 32.600 0.272 0.000 1.637 83 M HN 0.396 nan 8.290 nan 0.000 0.492 84 A N 1.131 124.021 122.820 0.117 0.000 2.282 84 A HA 0.756 5.076 4.320 -0.000 0.000 0.319 84 A C -0.532 177.140 177.584 0.146 0.000 1.121 84 A CA -0.728 51.359 52.037 0.083 0.000 0.836 84 A CB 0.515 19.551 19.000 0.060 0.000 1.146 84 A HN 0.820 nan 8.150 nan 0.000 0.494 85 L N 2.065 123.333 121.223 0.075 0.000 2.452 85 L HA 0.253 4.593 4.340 -0.000 0.000 0.267 85 L C -1.538 175.401 176.870 0.115 0.000 1.188 85 L CA -1.433 53.475 54.840 0.113 0.000 0.821 85 L CB 0.399 42.476 42.059 0.030 0.000 1.102 85 L HN 0.566 nan 8.230 nan 0.000 0.470 86 P HA 0.120 nan 4.420 nan 0.000 0.272 86 P C -0.896 176.433 177.300 0.049 0.000 1.240 86 P CA -0.458 62.687 63.100 0.076 0.000 0.791 86 P CB 0.665 32.406 31.700 0.067 0.000 0.978 87 A N 1.578 124.419 122.820 0.034 0.000 2.286 87 A HA 0.230 4.550 4.320 -0.000 0.000 0.286 87 A C 1.753 179.349 177.584 0.020 0.000 1.097 87 A CA -0.479 51.572 52.037 0.024 0.000 0.821 87 A CB 0.051 19.061 19.000 0.017 0.000 1.076 87 A HN 0.603 nan 8.150 nan 0.000 0.490 88 R N -0.047 120.462 120.500 0.015 0.000 2.113 88 R HA -0.186 4.154 4.340 -0.000 0.000 0.244 88 R C 1.129 177.434 176.300 0.009 0.000 1.142 88 R CA 2.397 58.504 56.100 0.012 0.000 0.953 88 R CB -0.249 30.056 30.300 0.008 0.000 0.860 88 R HN 0.894 nan 8.270 nan 0.000 0.438 89 D N -0.098 120.307 120.400 0.007 0.000 2.149 89 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 89 D C 1.884 178.187 176.300 0.004 0.000 0.990 89 D CA 1.280 55.282 54.000 0.004 0.000 0.839 89 D CB -0.041 40.761 40.800 0.003 0.000 0.948 89 D HN 0.485 nan 8.370 nan 0.000 0.460 90 Q N 0.069 119.874 119.800 0.008 0.000 2.167 90 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 90 Q C 2.416 178.420 176.000 0.007 0.000 0.970 90 Q CA 0.531 56.339 55.803 0.007 0.000 0.855 90 Q CB 0.205 28.949 28.738 0.011 0.000 0.911 90 Q HN 0.381 nan 8.270 nan 0.000 0.438 91 I N -0.320 120.256 120.570 0.010 0.000 2.233 91 I HA -0.222 3.947 4.170 -0.000 0.000 0.243 91 I C 2.124 178.243 176.117 0.004 0.000 1.093 91 I CA 0.782 62.087 61.300 0.009 0.000 1.380 91 I CB -0.264 37.745 38.000 0.014 0.000 1.067 91 I HN 0.027 nan 8.210 nan 0.000 0.413 92 V N 0.995 120.910 119.914 0.001 0.000 2.343 92 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 92 V C 2.632 178.723 176.094 -0.006 0.000 1.051 92 V CA 1.888 64.185 62.300 -0.004 0.000 1.036 92 V CB -0.850 30.970 31.823 -0.006 0.000 0.654 92 V HN 0.417 nan 8.190 nan 0.000 0.451 93 R N -0.210 120.287 120.500 -0.004 0.000 2.075 93 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 93 R C 2.340 178.638 176.300 -0.004 0.000 1.126 93 R CA 1.692 57.790 56.100 -0.004 0.000 0.963 93 R CB -0.342 29.957 30.300 -0.002 0.000 0.858 93 R HN 0.477 nan 8.270 nan 0.000 0.435 94 L N 1.054 122.275 121.223 -0.002 0.000 2.042 94 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 94 L C 1.957 178.825 176.870 -0.003 0.000 1.076 94 L CA 1.730 56.569 54.840 -0.002 0.000 0.749 94 L CB -0.204 41.854 42.059 -0.002 0.000 0.893 94 L HN 0.222 nan 8.230 nan 0.000 0.432 95 I N -0.459 120.110 120.570 -0.003 0.000 2.193 95 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 95 I C 2.651 178.764 176.117 -0.007 0.000 1.084 95 I CA 1.096 62.394 61.300 -0.004 0.000 1.365 95 I CB -0.704 37.293 38.000 -0.005 0.000 1.064 95 I HN 0.342 nan 8.210 nan 0.000 0.410 96 A N 0.390 123.204 122.820 -0.010 0.000 1.940 96 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 96 A C 1.801 179.383 177.584 -0.003 0.000 1.176 96 A CA 2.103 54.132 52.037 -0.013 0.000 0.631 96 A CB -0.609 18.379 19.000 -0.020 0.000 0.814 96 A HN 0.372 nan 8.150 nan 0.000 0.446 97 D N -0.338 120.062 120.400 -0.000 0.000 2.371 97 D HA 0.013 4.653 4.640 -0.000 0.000 0.221 97 D C 1.445 177.750 176.300 0.008 0.000 0.986 97 D CA 0.480 54.483 54.000 0.005 0.000 0.899 97 D CB -0.108 40.694 40.800 0.003 0.000 0.902 97 D HN 0.493 nan 8.370 nan 0.000 0.530 98 L N 0.154 121.381 121.223 0.006 0.000 2.558 98 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 98 L C 0.604 177.483 176.870 0.016 0.000 1.128 98 L CA -0.203 54.642 54.840 0.008 0.000 0.868 98 L CB -0.129 41.932 42.059 0.003 0.000 1.006 98 L HN -0.189 nan 8.230 nan 0.000 0.454 99 D N 1.734 122.148 120.400 0.023 0.000 2.531 99 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 99 D C -0.076 176.254 176.300 0.049 0.000 1.144 99 D CA 0.743 54.770 54.000 0.046 0.000 0.869 99 D CB 0.538 41.381 40.800 0.072 0.000 1.160 99 D HN -0.075 nan 8.370 nan 0.000 0.484 100 R N 3.489 124.016 120.500 0.045 0.000 2.707 100 R HA 0.404 4.744 4.340 -0.000 0.000 0.272 100 R C -2.690 173.625 176.300 0.026 0.000 1.011 100 R CA -2.012 54.109 56.100 0.035 0.000 0.893 100 R CB 0.900 31.215 30.300 0.026 0.000 1.233 100 R HN 0.290 nan 8.270 nan 0.000 0.464 101 P HA 0.118 nan 4.420 nan 0.000 0.271 101 P C 0.658 177.977 177.300 0.032 0.000 1.216 101 P CA 0.658 63.756 63.100 -0.004 0.000 0.771 101 P CB 0.497 32.251 31.700 0.088 0.000 0.864 102 G N 1.784 110.583 108.800 -0.002 0.000 2.168 102 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 102 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 102 G C 0.345 175.242 174.900 -0.005 0.000 0.977 102 G CA 0.154 45.260 45.100 0.010 0.000 0.659 102 G HN 0.707 nan 8.290 nan 0.000 0.533 103 R N -0.464 120.033 120.500 -0.006 0.000 2.490 103 R HA 0.662 5.002 4.340 -0.000 0.000 0.278 103 R C -0.042 176.240 176.300 -0.031 0.000 1.069 103 R CA -0.715 55.377 56.100 -0.013 0.000 1.080 103 R CB 0.467 30.766 30.300 -0.001 0.000 1.030 103 R HN 0.336 nan 8.270 nan 0.000 0.491 104 L N 3.251 124.448 121.223 -0.044 0.000 2.280 104 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 104 L C -1.112 175.734 176.870 -0.040 0.000 1.023 104 L CA 0.340 55.144 54.840 -0.060 0.000 0.819 104 L CB 1.769 43.772 42.059 -0.094 0.000 1.212 104 L HN 0.700 nan 8.230 nan 0.000 0.420 105 T N 6.555 121.090 114.554 -0.031 0.000 2.779 105 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 105 T C -0.294 174.397 174.700 -0.014 0.000 0.987 105 T CA -0.310 61.780 62.100 -0.017 0.000 0.966 105 T CB 0.744 69.606 68.868 -0.010 0.000 0.933 105 T HN 0.409 nan 8.240 nan 0.000 0.442 106 L N 3.544 124.763 121.223 -0.006 0.000 2.287 106 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 106 L C -0.484 176.394 176.870 0.014 0.000 1.022 106 L CA -1.101 53.743 54.840 0.007 0.000 0.814 106 L CB 1.511 43.578 42.059 0.013 0.000 1.217 106 L HN 0.321 nan 8.230 nan 0.000 0.420 107 V N 2.952 122.877 119.914 0.018 0.000 2.328 107 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 107 V C 0.124 176.234 176.094 0.026 0.000 1.021 107 V CA -0.538 61.773 62.300 0.018 0.000 0.838 107 V CB 1.427 33.258 31.823 0.014 0.000 0.999 107 V HN 0.720 nan 8.190 nan 0.000 0.447 108 E N 3.366 123.582 120.200 0.027 0.000 2.174 108 E HA 0.570 4.920 4.350 -0.000 0.000 0.282 108 E C 0.422 177.039 176.600 0.029 0.000 0.992 108 E CA -0.311 56.108 56.400 0.032 0.000 0.803 108 E CB 1.660 31.380 29.700 0.034 0.000 1.090 108 E HN 0.781 nan 8.360 nan 0.000 0.396 109 G N 2.138 110.956 108.800 0.030 0.000 2.543 109 G HA2 0.510 4.470 3.960 -0.000 0.000 0.290 109 G HA3 0.510 4.470 3.960 -0.000 0.000 0.290 109 G C -0.890 174.027 174.900 0.029 0.000 1.310 109 G CA -0.292 44.825 45.100 0.028 0.000 1.025 109 G HN 0.579 nan 8.290 nan 0.000 0.502 110 A N -0.704 122.134 122.820 0.030 0.000 2.260 110 A HA 0.737 5.057 4.320 -0.000 0.000 0.314 110 A C 1.017 178.612 177.584 0.018 0.000 1.257 110 A CA 0.695 52.750 52.037 0.030 0.000 0.871 110 A CB 0.018 19.044 19.000 0.043 0.000 1.166 110 A HN 2.530 nan 8.150 nan 0.000 0.522 111 G N 2.164 110.972 108.800 0.013 0.000 2.582 111 G HA2 0.141 4.101 3.960 -0.000 0.000 0.288 111 G HA3 0.141 4.101 3.960 -0.000 0.000 0.288 111 G C 0.765 175.663 174.900 -0.002 0.000 1.247 111 G CA 0.306 45.407 45.100 0.001 0.000 0.972 111 G HN 1.940 nan 8.290 nan 0.000 0.557 112 G N -1.838 106.952 108.800 -0.016 0.000 2.557 112 G HA2 0.589 4.549 3.960 -0.000 0.000 0.292 112 G HA3 0.589 4.549 3.960 -0.000 0.000 0.292 112 G C 1.192 176.086 174.900 -0.009 0.000 1.237 112 G CA 0.349 45.437 45.100 -0.020 0.000 0.978 112 G HN 1.402 nan 8.290 nan 0.000 0.498 113 L N -0.679 120.540 121.223 -0.007 0.000 2.042 113 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 113 L C 2.195 179.066 176.870 0.001 0.000 1.076 113 L CA 1.612 56.453 54.840 0.002 0.000 0.749 113 L CB -0.245 41.818 42.059 0.005 0.000 0.893 113 L HN 0.431 nan 8.230 nan 0.000 0.432 114 L N -0.677 120.543 121.223 -0.004 0.000 2.653 114 L HA 0.162 4.502 4.340 -0.000 0.000 0.231 114 L C 0.218 177.085 176.870 -0.005 0.000 1.153 114 L CA -0.639 54.200 54.840 -0.003 0.000 0.933 114 L CB 0.014 42.071 42.059 -0.003 0.000 1.175 114 L HN -0.115 nan 8.230 nan 0.000 0.473 115 V N 1.116 121.027 119.914 -0.005 0.000 2.599 115 V HA -0.105 4.015 4.120 -0.000 0.000 0.300 115 V C 0.864 176.958 176.094 -0.001 0.000 1.034 115 V CA 0.084 62.381 62.300 -0.005 0.000 1.115 115 V CB 0.910 32.731 31.823 -0.003 0.000 0.934 115 V HN 0.342 nan 8.190 nan 0.000 0.485 116 E N 3.990 124.187 120.200 -0.005 0.000 2.299 116 E HA 0.157 4.507 4.350 -0.000 0.000 0.272 116 E C 0.300 176.902 176.600 0.003 0.000 1.043 116 E CA -0.218 56.180 56.400 -0.003 0.000 0.895 116 E CB 0.581 30.275 29.700 -0.011 0.000 1.011 116 E HN 0.648 nan 8.360 nan 0.000 0.432 117 L N 3.153 124.384 121.223 0.014 0.000 2.537 117 L HA 0.392 4.732 4.340 -0.000 0.000 0.224 117 L C 0.506 177.400 176.870 0.039 0.000 1.065 117 L CA 0.059 54.919 54.840 0.033 0.000 0.860 117 L CB 0.540 42.620 42.059 0.035 0.000 1.086 117 L HN 0.470 nan 8.230 nan 0.000 0.482 118 A N -0.013 122.822 122.820 0.025 0.000 2.515 118 A HA 0.564 4.884 4.320 -0.000 0.000 0.298 118 A C -1.120 176.472 177.584 0.013 0.000 1.059 118 A CA -0.417 51.635 52.037 0.026 0.000 0.698 118 A CB 1.530 20.545 19.000 0.025 0.000 1.289 118 A HN 0.038 nan 8.150 nan 0.000 0.404 119 E N 1.549 121.756 120.200 0.012 0.000 2.283 119 E HA 0.531 4.881 4.350 -0.000 0.000 0.278 119 E C -2.376 174.227 176.600 0.006 0.000 1.027 119 E CA -1.366 55.037 56.400 0.005 0.000 0.843 119 E CB 1.097 30.799 29.700 0.003 0.000 1.062 119 E HN 0.439 nan 8.360 nan 0.000 0.401 120 P HA 0.266 nan 4.420 nan 0.000 0.304 120 P C -0.096 177.204 177.300 0.000 0.000 1.385 120 P CA -0.491 62.609 63.100 0.000 0.000 0.896 120 P CB 1.397 33.097 31.700 -0.000 0.000 0.958 121 G N 2.312 111.111 108.800 -0.001 0.000 2.179 121 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 121 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 121 G C 0.011 174.912 174.900 0.002 0.000 1.010 121 G CA -0.040 45.059 45.100 -0.001 0.000 0.736 121 G HN 0.509 nan 8.290 nan 0.000 0.513 122 V N 1.675 121.592 119.914 0.004 0.000 2.508 122 V HA 0.598 4.718 4.120 -0.000 0.000 0.281 122 V C 1.072 177.171 176.094 0.008 0.000 1.041 122 V CA 0.573 62.877 62.300 0.007 0.000 1.016 122 V CB 1.018 32.847 31.823 0.009 0.000 0.984 122 V HN 0.789 nan 8.190 nan 0.000 0.478 123 T N 2.076 116.635 114.554 0.008 0.000 2.927 123 T HA 0.474 4.824 4.350 -0.000 0.000 0.286 123 T C 0.739 175.446 174.700 0.011 0.000 1.040 123 T CA -0.716 61.389 62.100 0.009 0.000 1.010 123 T CB 1.424 70.296 68.868 0.006 0.000 1.177 123 T HN 0.239 nan 8.240 nan 0.000 0.546 124 L N 0.597 121.827 121.223 0.013 0.000 2.129 124 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 124 L C 2.859 179.737 176.870 0.013 0.000 1.087 124 L CA 1.876 56.725 54.840 0.015 0.000 0.757 124 L CB -0.840 41.230 42.059 0.017 0.000 0.896 124 L HN 0.855 nan 8.230 nan 0.000 0.434 125 R N -0.708 119.799 120.500 0.012 0.000 2.081 125 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 125 R C 1.826 178.131 176.300 0.009 0.000 1.131 125 R CA 1.832 57.938 56.100 0.011 0.000 0.960 125 R CB -0.357 29.949 30.300 0.010 0.000 0.856 125 R HN 0.424 nan 8.270 nan 0.000 0.436 126 D N 0.074 120.478 120.400 0.007 0.000 2.117 126 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 126 D C 1.981 178.284 176.300 0.005 0.000 0.987 126 D CA 1.293 55.296 54.000 0.006 0.000 0.829 126 D CB -0.092 40.712 40.800 0.005 0.000 0.961 126 D HN 0.139 nan 8.370 nan 0.000 0.460 127 V N 1.724 121.642 119.914 0.007 0.000 2.343 127 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 127 V C 2.602 178.698 176.094 0.003 0.000 1.051 127 V CA 1.773 64.076 62.300 0.005 0.000 1.036 127 V CB -0.742 31.087 31.823 0.009 0.000 0.654 127 V HN 0.174 nan 8.190 nan 0.000 0.451 128 A N -0.394 122.430 122.820 0.006 0.000 1.933 128 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 128 A C 2.390 179.976 177.584 0.002 0.000 1.175 128 A CA 1.950 53.990 52.037 0.006 0.000 0.628 128 A CB -0.580 18.428 19.000 0.012 0.000 0.814 128 A HN 0.338 nan 8.150 nan 0.000 0.444 129 V N 0.640 120.555 119.914 0.002 0.000 2.261 129 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 129 V C 2.193 178.283 176.094 -0.006 0.000 1.047 129 V CA 2.329 64.628 62.300 -0.001 0.000 1.015 129 V CB -0.864 30.960 31.823 0.001 0.000 0.642 129 V HN 0.496 nan 8.190 nan 0.000 0.446 130 D N 0.481 120.878 120.400 -0.006 0.000 2.133 130 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 130 D C 1.799 178.088 176.300 -0.018 0.000 0.997 130 D CA 1.930 55.923 54.000 -0.011 0.000 0.840 130 D CB -0.292 40.503 40.800 -0.008 0.000 0.947 130 D HN 0.550 nan 8.370 nan 0.000 0.452 131 V N -3.476 116.428 119.914 -0.017 0.000 3.542 131 V HA 0.609 4.729 4.120 -0.000 0.000 0.296 131 V C 0.918 176.996 176.094 -0.027 0.000 1.364 131 V CA 0.257 62.542 62.300 -0.025 0.000 1.118 131 V CB -0.428 31.383 31.823 -0.020 0.000 0.972 131 V HN 0.163 nan 8.190 nan 0.000 0.430 132 A N -0.198 122.610 122.820 -0.020 0.000 2.687 132 A HA 0.027 4.347 4.320 -0.000 0.000 0.299 132 A C 0.697 178.274 177.584 -0.011 0.000 1.497 132 A CA 0.770 52.796 52.037 -0.017 0.000 0.751 132 A CB -1.946 17.039 19.000 -0.026 0.000 1.048 132 A HN 2.237 nan 8.150 nan 0.000 0.464 133 A N -0.401 122.416 122.820 -0.004 0.000 2.304 133 A HA 0.870 5.190 4.320 -0.000 0.000 0.301 133 A C 0.768 178.361 177.584 0.015 0.000 1.132 133 A CA 0.391 52.430 52.037 0.003 0.000 0.819 133 A CB 0.597 19.601 19.000 0.006 0.000 1.094 133 A HN 2.289 nan 8.150 nan 0.000 0.492 134 A N 0.624 123.458 122.820 0.024 0.000 2.287 134 A HA 0.671 4.991 4.320 -0.000 0.000 0.273 134 A C 0.442 178.057 177.584 0.052 0.000 1.091 134 A CA 0.188 52.250 52.037 0.042 0.000 0.817 134 A CB 0.292 19.328 19.000 0.061 0.000 1.069 134 A HN 2.162 nan 8.150 nan 0.000 0.492 135 A N 0.542 123.397 122.820 0.059 0.000 2.318 135 A HA 0.597 4.917 4.320 -0.000 0.000 0.317 135 A C -0.818 176.815 177.584 0.081 0.000 1.159 135 A CA -0.413 51.661 52.037 0.060 0.000 0.799 135 A CB 0.565 19.590 19.000 0.043 0.000 1.194 135 A HN 1.096 nan 8.150 nan 0.000 0.479 136 L N 3.727 125.008 121.223 0.097 0.000 2.275 136 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 136 L C -0.727 176.190 176.870 0.078 0.000 1.046 136 L CA -0.058 54.849 54.840 0.113 0.000 0.805 136 L CB 1.593 43.756 42.059 0.173 0.000 1.193 136 L HN 0.419 nan 8.230 nan 0.000 0.426 137 V N 5.978 125.924 119.914 0.054 0.000 2.384 137 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 137 V C -0.214 175.901 176.094 0.035 0.000 1.020 137 V CA -0.770 61.554 62.300 0.040 0.000 0.850 137 V CB 1.649 33.488 31.823 0.026 0.000 0.987 137 V HN 0.486 nan 8.190 nan 0.000 0.436 138 V N 6.168 126.108 119.914 0.043 0.000 2.439 138 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 138 V C 0.114 176.230 176.094 0.037 0.000 1.039 138 V CA -0.313 62.013 62.300 0.043 0.000 0.913 138 V CB 1.612 33.471 31.823 0.059 0.000 0.983 138 V HN 0.776 nan 8.190 nan 0.000 0.460 139 V N 1.730 121.664 119.914 0.034 0.000 3.074 139 V HA 0.880 5.000 4.120 -0.000 0.000 0.314 139 V C 0.076 176.205 176.094 0.059 0.000 1.117 139 V CA -0.357 61.970 62.300 0.045 0.000 1.014 139 V CB 2.056 33.901 31.823 0.036 0.000 1.057 139 V HN 0.895 nan 8.190 nan 0.000 0.438 140 T N -0.342 114.257 114.554 0.075 0.000 2.824 140 T HA 0.727 5.076 4.350 -0.000 0.000 0.277 140 T C 0.761 175.523 174.700 0.103 0.000 0.975 140 T CA -0.070 62.082 62.100 0.088 0.000 0.966 140 T CB 1.506 70.424 68.868 0.082 0.000 1.054 140 T HN 1.752 nan 8.240 nan 0.000 0.533 141 A N -0.095 122.807 122.820 0.136 0.000 2.430 141 A HA 0.327 4.647 4.320 -0.000 0.000 0.243 141 A C 0.230 177.873 177.584 0.099 0.000 1.254 141 A CA -0.445 51.692 52.037 0.167 0.000 0.914 141 A CB -0.369 18.841 19.000 0.349 0.000 0.998 141 A HN 0.790 nan 8.150 nan 0.000 0.515 142 D N 0.235 120.675 120.400 0.067 0.000 2.357 142 D HA 0.133 4.773 4.640 -0.000 0.000 0.242 142 D C 0.352 176.668 176.300 0.026 0.000 1.153 142 D CA -0.234 53.788 54.000 0.037 0.000 0.918 142 D CB 0.590 41.412 40.800 0.036 0.000 1.181 142 D HN 0.098 nan 8.370 nan 0.000 0.435 143 L N 1.127 122.355 121.223 0.008 0.000 2.578 143 L HA 0.140 4.480 4.340 -0.000 0.000 0.279 143 L C 1.423 178.275 176.870 -0.030 0.000 1.227 143 L CA 1.447 56.281 54.840 -0.011 0.000 0.900 143 L CB -0.129 41.922 42.059 -0.014 0.000 1.144 143 L HN 0.825 nan 8.230 nan 0.000 0.496 144 G N 2.781 111.538 108.800 -0.071 0.000 2.254 144 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.225 144 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.225 144 G C 0.971 175.757 174.900 -0.190 0.000 1.003 144 G CA 0.611 45.605 45.100 -0.176 0.000 0.622 144 G HN 0.659 nan 8.290 nan 0.000 0.507 145 T N 0.627 115.156 114.554 -0.040 0.000 2.833 145 T HA 0.119 4.469 4.350 -0.000 0.000 0.269 145 T C 2.532 177.240 174.700 0.014 0.000 1.054 145 T CA 1.819 63.936 62.100 0.029 0.000 1.135 145 T CB -0.218 68.684 68.868 0.057 0.000 0.869 145 T HN 0.415 nan 8.240 nan 0.000 0.466 146 L N 0.932 122.143 121.223 -0.020 0.000 2.072 146 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 146 L C 2.657 179.518 176.870 -0.016 0.000 1.079 146 L CA 1.427 56.260 54.840 -0.011 0.000 0.752 146 L CB -0.611 41.438 42.059 -0.016 0.000 0.906 146 L HN 0.298 nan 8.230 nan 0.000 0.436 147 N N -0.104 118.558 118.700 -0.064 0.000 2.106 147 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 147 N C 1.888 177.407 175.510 0.016 0.000 1.029 147 N CA 1.559 54.571 53.050 -0.062 0.000 0.848 147 N CB -0.121 38.281 38.487 -0.142 0.000 1.007 147 N HN 0.361 nan 8.380 nan 0.000 0.423 148 H N -1.527 117.548 119.070 0.007 0.000 2.353 148 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 148 H C 1.516 176.848 175.328 0.007 0.000 1.090 148 H CA 1.591 57.644 56.048 0.008 0.000 1.327 148 H CB 0.041 29.810 29.762 0.010 0.000 1.383 148 H HN 0.254 nan 8.280 nan 0.000 0.508 149 T N 0.792 115.424 114.554 0.130 0.000 2.737 149 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 149 T C 1.805 176.534 174.700 0.048 0.000 1.038 149 T CA 1.071 63.212 62.100 0.069 0.000 1.144 149 T CB -0.044 68.850 68.868 0.042 0.000 0.866 149 T HN 0.329 nan 8.240 nan 0.000 0.434 150 K N 0.778 121.201 120.400 0.039 0.000 2.097 150 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 150 K C 2.288 178.908 176.600 0.033 0.000 1.049 150 K CA 0.921 57.224 56.287 0.026 0.000 0.933 150 K CB -0.424 32.085 32.500 0.016 0.000 0.717 150 K HN 0.305 nan 8.250 nan 0.000 0.442 151 L N 0.583 121.837 121.223 0.052 0.000 2.017 151 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 151 L C 2.475 179.368 176.870 0.039 0.000 1.073 151 L CA 1.432 56.303 54.840 0.051 0.000 0.745 151 L CB -0.767 41.340 42.059 0.081 0.000 0.894 151 L HN 0.199 nan 8.230 nan 0.000 0.432 152 T N -0.087 114.492 114.554 0.041 0.000 2.708 152 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 152 T C 1.864 176.577 174.700 0.023 0.000 1.037 152 T CA 1.101 63.218 62.100 0.027 0.000 1.146 152 T CB -0.201 68.683 68.868 0.027 0.000 0.865 152 T HN 0.020 nan 8.240 nan 0.000 0.435 153 L N 1.069 122.305 121.223 0.023 0.000 2.083 153 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 153 L C 2.493 179.373 176.870 0.016 0.000 1.083 153 L CA 1.604 56.455 54.840 0.018 0.000 0.752 153 L CB -0.798 41.270 42.059 0.014 0.000 0.899 153 L HN 0.315 nan 8.230 nan 0.000 0.433 154 E N -0.971 119.239 120.200 0.017 0.000 2.077 154 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 154 E C 2.220 178.828 176.600 0.014 0.000 0.989 154 E CA 1.067 57.476 56.400 0.014 0.000 0.800 154 E CB -0.041 29.668 29.700 0.015 0.000 0.746 154 E HN 0.484 nan 8.360 nan 0.000 0.452 155 A N 0.755 123.584 122.820 0.015 0.000 1.933 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 155 A C 2.138 179.730 177.584 0.012 0.000 1.175 155 A CA 1.005 53.050 52.037 0.013 0.000 0.628 155 A CB -0.586 18.422 19.000 0.013 0.000 0.814 155 A HN 0.249 nan 8.150 nan 0.000 0.444 156 L N -0.814 120.417 121.223 0.014 0.000 2.017 156 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 156 L C 3.128 180.005 176.870 0.013 0.000 1.073 156 L CA 1.188 56.036 54.840 0.015 0.000 0.745 156 L CB -0.632 41.438 42.059 0.018 0.000 0.894 156 L HN 0.431 nan 8.230 nan 0.000 0.432 157 A N 0.070 122.898 122.820 0.012 0.000 1.940 157 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 157 A C 2.517 180.106 177.584 0.009 0.000 1.176 157 A CA 1.724 53.767 52.037 0.011 0.000 0.631 157 A CB -0.737 18.269 19.000 0.010 0.000 0.814 157 A HN 0.425 nan 8.150 nan 0.000 0.446 158 A N -1.705 121.120 122.820 0.009 0.000 2.024 158 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 158 A C 1.806 179.395 177.584 0.007 0.000 1.164 158 A CA 1.710 53.751 52.037 0.008 0.000 0.643 158 A CB -0.187 18.818 19.000 0.008 0.000 0.806 158 A HN 0.449 nan 8.150 nan 0.000 0.451 159 Q N -1.648 118.157 119.800 0.008 0.000 2.155 159 Q HA 0.219 4.559 4.340 -0.000 0.000 0.220 159 Q C -0.498 175.506 176.000 0.007 0.000 0.819 159 Q CA 0.109 55.916 55.803 0.007 0.000 1.032 159 Q CB 0.704 29.446 28.738 0.007 0.000 1.151 159 Q HN 0.709 nan 8.270 nan 0.000 0.487 160 Q N -1.089 118.715 119.800 0.008 0.000 2.481 160 Q HA -0.141 4.199 4.340 -0.000 0.000 0.272 160 Q C -0.585 175.421 176.000 0.010 0.000 1.157 160 Q CA 0.448 56.256 55.803 0.008 0.000 0.935 160 Q CB -2.208 26.534 28.738 0.006 0.000 1.338 160 Q HN 0.090 nan 8.270 nan 0.000 0.494 161 V N 0.544 120.465 119.914 0.012 0.000 2.408 161 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 161 V C 0.941 177.047 176.094 0.020 0.000 1.047 161 V CA 0.083 62.392 62.300 0.015 0.000 0.937 161 V CB 1.625 33.458 31.823 0.016 0.000 0.999 161 V HN 0.399 nan 8.190 nan 0.000 0.472 165 G N -1.164 107.646 108.800 0.017 0.000 2.354 165 G HA2 0.470 4.430 3.960 -0.000 0.000 0.582 165 G HA3 0.470 4.430 3.960 -0.000 0.000 0.582 165 G C -1.694 173.160 174.900 -0.077 0.000 1.316 165 G CA -0.377 44.665 45.100 -0.096 0.000 0.995 165 G HN 0.905 nan 8.290 nan 0.000 0.573 166 L N -0.611 120.538 121.223 -0.122 0.000 2.334 166 L HA 0.881 5.220 4.340 -0.000 0.000 0.272 166 L C 0.306 177.106 176.870 -0.117 0.000 1.020 166 L CA -1.251 53.537 54.840 -0.087 0.000 0.812 166 L CB 1.772 43.780 42.059 -0.085 0.000 1.264 166 L HN 0.689 nan 8.230 nan 0.000 0.439 167 V N 3.240 123.114 119.914 -0.066 0.000 2.569 167 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 167 V C -0.068 175.989 176.094 -0.060 0.000 1.044 167 V CA -0.605 61.642 62.300 -0.088 0.000 0.874 167 V CB 1.909 33.731 31.823 -0.002 0.000 1.002 167 V HN 0.500 nan 8.190 nan 0.000 0.424 168 I N 4.100 124.610 120.570 -0.100 0.000 2.494 168 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 168 I C 1.735 177.858 176.117 0.010 0.000 1.106 168 I CA 0.578 61.860 61.300 -0.030 0.000 1.369 168 I CB 1.061 39.038 38.000 -0.038 0.000 1.410 168 I HN 0.803 nan 8.210 nan 0.000 0.523 169 G N 3.981 112.810 108.800 0.049 0.000 2.471 169 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 169 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 169 G C 0.643 175.594 174.900 0.086 0.000 1.125 169 G CA 0.416 45.556 45.100 0.066 0.000 0.775 169 G HN 0.534 nan 8.290 nan 0.000 0.548 170 S N -0.965 114.804 115.700 0.115 0.000 2.652 170 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 170 S C -1.964 172.763 174.600 0.212 0.000 1.172 170 S CA -0.837 57.441 58.200 0.131 0.000 1.009 170 S CB 0.490 63.742 63.200 0.086 0.000 1.094 170 S HN 0.290 nan 8.310 nan 0.000 0.471 171 W N 8.179 129.464 121.300 -0.024 0.000 2.538 171 W HA 0.491 5.152 4.660 0.001 0.000 0.322 171 W C -3.030 173.475 176.519 -0.023 0.000 1.028 171 W CA -2.284 55.043 57.345 -0.030 0.000 1.228 171 W CB 1.960 31.390 29.460 -0.049 0.000 1.356 171 W HN 0.478 nan 8.180 nan 0.000 0.452 172 P HA 0.154 nan 4.420 nan 0.000 0.277 172 P C -1.294 175.695 177.300 -0.518 0.000 1.240 172 P CA 0.030 62.850 63.100 -0.467 0.000 0.798 172 P CB 1.804 33.251 31.700 -0.422 0.000 0.979 173 D N 1.760 122.003 120.400 -0.262 0.000 2.481 173 D HA 0.442 5.082 4.640 -0.000 0.000 0.246 173 D C -1.981 174.235 176.300 -0.139 0.000 1.109 173 D CA -1.475 52.417 54.000 -0.179 0.000 0.845 173 D CB 0.355 41.104 40.800 -0.086 0.000 1.160 173 D HN 0.221 nan 8.370 nan 0.000 0.534 174 P HA 0.480 nan 4.420 nan 0.000 0.280 174 P C -2.741 174.389 177.300 -0.283 0.000 1.272 174 P CA -1.623 61.376 63.100 -0.168 0.000 0.819 174 P CB 0.043 31.686 31.700 -0.096 0.000 1.122 175 P HA 0.184 nan 4.420 nan 0.000 0.280 175 P C 0.176 177.335 177.300 -0.237 0.000 1.244 175 P CA 0.074 62.882 63.100 -0.487 0.000 0.784 175 P CB 0.841 32.242 31.700 -0.499 0.000 0.913 176 G N 1.810 110.482 108.800 -0.213 0.000 2.563 176 G HA2 0.213 4.173 3.960 -0.000 0.000 0.283 176 G HA3 0.213 4.173 3.960 -0.000 0.000 0.283 176 G C 1.193 176.055 174.900 -0.064 0.000 1.309 176 G CA -0.789 44.244 45.100 -0.112 0.000 1.022 176 G HN 0.419 nan 8.290 nan 0.000 0.501 177 L N -0.440 120.762 121.223 -0.036 0.000 2.012 177 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 177 L C 3.052 179.922 176.870 0.001 0.000 1.073 177 L CA 0.829 55.663 54.840 -0.011 0.000 0.748 177 L CB -0.891 41.162 42.059 -0.010 0.000 0.891 177 L HN 0.284 nan 8.230 nan 0.000 0.431 178 V N 0.408 120.316 119.914 -0.010 0.000 2.237 178 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 178 V C 2.850 178.960 176.094 0.027 0.000 1.046 178 V CA 1.943 64.245 62.300 0.002 0.000 1.007 178 V CB -0.970 30.847 31.823 -0.010 0.000 0.638 178 V HN 0.487 nan 8.190 nan 0.000 0.445 179 A N -0.052 122.768 122.820 0.001 0.000 1.917 179 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 179 A C 2.392 180.111 177.584 0.226 0.000 1.182 179 A CA 2.566 54.630 52.037 0.046 0.000 0.633 179 A CB -0.901 17.975 19.000 -0.207 0.000 0.819 179 A HN 0.632 nan 8.150 nan 0.000 0.448 180 A N -0.243 122.675 122.820 0.164 0.000 1.930 180 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 180 A C 2.538 180.216 177.584 0.157 0.000 1.175 180 A CA 2.302 54.491 52.037 0.254 0.000 0.627 180 A CB -0.858 18.230 19.000 0.147 0.000 0.815 180 A HN 1.010 nan 8.150 nan 0.000 0.443 181 S N 0.210 115.966 115.700 0.093 0.000 2.387 181 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 181 S C 1.775 176.407 174.600 0.053 0.000 1.026 181 S CA 1.240 59.474 58.200 0.056 0.000 0.972 181 S CB -0.628 62.591 63.200 0.032 0.000 0.814 181 S HN 0.513 nan 8.310 nan 0.000 0.477 182 N N 2.152 120.895 118.700 0.071 0.000 2.061 182 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 182 N C 1.875 177.418 175.510 0.055 0.000 1.030 182 N CA 1.650 54.739 53.050 0.065 0.000 0.856 182 N CB -0.668 37.869 38.487 0.084 0.000 1.023 182 N HN 0.639 nan 8.380 nan 0.000 0.424 183 R N 0.587 121.141 120.500 0.090 0.000 2.081 183 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 183 R C 2.299 178.562 176.300 -0.062 0.000 1.131 183 R CA 1.696 57.778 56.100 -0.031 0.000 0.960 183 R CB -0.286 29.918 30.300 -0.160 0.000 0.856 183 R HN 0.251 nan 8.270 nan 0.000 0.436 184 S N -0.158 115.532 115.700 -0.017 0.000 2.368 184 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 184 S C 2.080 176.665 174.600 -0.025 0.000 1.029 184 S CA 1.078 59.262 58.200 -0.026 0.000 0.988 184 S CB -0.200 62.997 63.200 -0.004 0.000 0.838 184 S HN 0.496 nan 8.310 nan 0.000 0.462 185 A N 1.552 124.365 122.820 -0.011 0.000 1.933 185 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 185 A C 2.310 179.880 177.584 -0.023 0.000 1.175 185 A CA 1.401 53.431 52.037 -0.013 0.000 0.628 185 A CB -0.856 18.142 19.000 -0.003 0.000 0.814 185 A HN 0.582 nan 8.150 nan 0.000 0.444 186 L N -0.700 120.506 121.223 -0.028 0.000 2.046 186 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 186 L C 2.987 179.820 176.870 -0.061 0.000 1.077 186 L CA 1.124 55.940 54.840 -0.042 0.000 0.747 186 L CB -0.450 41.579 42.059 -0.050 0.000 0.896 186 L HN 0.421 nan 8.230 nan 0.000 0.432 187 A N -0.322 122.452 122.820 -0.076 0.000 2.125 187 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 187 A C 2.287 179.835 177.584 -0.060 0.000 1.156 187 A CA 1.164 53.151 52.037 -0.083 0.000 0.671 187 A CB -0.441 18.501 19.000 -0.098 0.000 0.794 187 A HN 0.369 nan 8.150 nan 0.000 0.459 188 R N -1.076 119.398 120.500 -0.044 0.000 2.246 188 R HA 0.250 4.590 4.340 -0.000 0.000 0.199 188 R C 1.360 177.643 176.300 -0.028 0.000 0.984 188 R CA 0.742 56.822 56.100 -0.032 0.000 1.015 188 R CB -0.098 30.187 30.300 -0.024 0.000 0.930 188 R HN 0.543 nan 8.270 nan 0.000 0.475 189 I N -0.057 120.495 120.570 -0.030 0.000 3.035 189 I HA 0.087 4.256 4.170 -0.000 0.000 0.271 189 I C 0.619 176.718 176.117 -0.029 0.000 1.190 189 I CA 0.088 61.373 61.300 -0.024 0.000 1.472 189 I CB 0.458 38.446 38.000 -0.020 0.000 1.116 189 I HN 0.013 nan 8.210 nan 0.000 0.443 190 A N -0.051 122.743 122.820 -0.043 0.000 2.567 190 A HA 0.537 4.856 4.320 -0.000 0.000 0.291 190 A C -0.924 176.611 177.584 -0.082 0.000 1.048 190 A CA -0.712 51.293 52.037 -0.053 0.000 0.661 190 A CB 0.860 19.831 19.000 -0.048 0.000 1.288 190 A HN -0.101 nan 8.150 nan 0.000 0.424 191 M N 1.648 121.189 119.600 -0.099 0.000 2.268 191 M HA 0.206 4.686 4.480 -0.000 0.000 0.349 191 M C -0.156 176.027 176.300 -0.195 0.000 1.485 191 M CA 0.101 55.311 55.300 -0.149 0.000 1.094 191 M CB 0.178 32.674 32.600 -0.173 0.000 1.843 191 M HN 0.393 nan 8.290 nan 0.000 0.460 192 V N 6.267 126.056 119.914 -0.208 0.000 2.353 192 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 192 V C 1.276 177.180 176.094 -0.316 0.000 1.049 192 V CA -0.332 61.823 62.300 -0.242 0.000 0.896 192 V CB 0.771 32.454 31.823 -0.233 0.000 1.025 192 V HN 0.741 nan 8.190 nan 0.000 0.475 193 R N 2.965 123.236 120.500 -0.383 0.000 2.119 193 R HA 0.421 4.761 4.340 -0.000 0.000 0.222 193 R C 0.582 176.607 176.300 -0.458 0.000 1.088 193 R CA 0.994 56.798 56.100 -0.495 0.000 0.984 193 R CB 0.128 30.033 30.300 -0.658 0.000 0.884 193 R HN 0.870 nan 8.270 nan 0.000 0.447 194 A N -1.754 120.773 122.820 -0.489 0.000 2.586 194 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 194 A C -1.746 175.568 177.584 -0.449 0.000 1.062 194 A CA -0.277 51.382 52.037 -0.631 0.000 0.666 194 A CB 1.029 19.236 19.000 -1.322 0.000 1.281 194 A HN 0.062 nan 8.150 nan 0.000 0.421 195 A N 1.465 124.038 122.820 -0.411 0.000 2.651 195 A HA 0.605 4.925 4.320 -0.000 0.000 0.290 195 A C -0.734 176.749 177.584 -0.168 0.000 1.185 195 A CA -0.303 51.552 52.037 -0.303 0.000 0.746 195 A CB 0.024 18.694 19.000 -0.551 0.000 1.213 195 A HN 0.901 nan 8.150 nan 0.000 0.429 196 L N 2.734 123.901 121.223 -0.093 0.000 2.410 196 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 196 L C -2.086 174.827 176.870 0.072 0.000 1.152 196 L CA -1.616 53.201 54.840 -0.038 0.000 0.855 196 L CB 0.571 42.626 42.059 -0.007 0.000 1.129 196 L HN 0.374 nan 8.230 nan 0.000 0.463 197 P HA -0.056 nan 4.420 nan 0.000 0.261 197 P C -0.304 177.049 177.300 0.089 0.000 1.173 197 P CA 0.025 63.187 63.100 0.104 0.000 0.760 197 P CB 0.516 32.251 31.700 0.059 0.000 0.783 198 A N 3.791 126.656 122.820 0.076 0.000 2.561 198 A HA 0.386 4.706 4.320 -0.000 0.000 0.234 198 A C 1.640 179.253 177.584 0.048 0.000 1.055 198 A CA 0.803 52.869 52.037 0.048 0.000 0.756 198 A CB -1.192 17.810 19.000 0.003 0.000 0.986 198 A HN 0.892 nan 8.150 nan 0.000 0.505 199 G N 0.321 109.154 108.800 0.055 0.000 2.179 199 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.260 199 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.260 199 G C 1.232 176.188 174.900 0.093 0.000 0.977 199 G CA 1.201 46.337 45.100 0.060 0.000 0.641 199 G HN 2.048 nan 8.290 nan 0.000 0.533 200 A N 0.477 123.367 122.820 0.118 0.000 1.986 200 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 200 A C 2.835 180.592 177.584 0.289 0.000 1.171 200 A CA 2.770 54.919 52.037 0.187 0.000 0.640 200 A CB -0.860 18.239 19.000 0.165 0.000 0.811 200 A HN 1.917 nan 8.150 nan 0.000 0.451 201 A N 0.036 122.974 122.820 0.197 0.000 2.076 201 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 201 A C 2.244 179.870 177.584 0.070 0.000 1.160 201 A CA 2.101 54.214 52.037 0.126 0.000 0.653 201 A CB -0.674 18.370 19.000 0.075 0.000 0.801 201 A HN 1.101 nan 8.150 nan 0.000 0.455 202 S N -1.193 114.560 115.700 0.088 0.000 2.540 202 S HA 0.405 4.875 4.470 -0.000 0.000 0.218 202 S C 0.452 175.096 174.600 0.072 0.000 0.977 202 S CA -0.545 57.688 58.200 0.056 0.000 0.918 202 S CB -0.504 62.723 63.200 0.045 0.000 0.806 202 S HN 0.352 nan 8.310 nan 0.000 0.496 203 L N 2.736 124.038 121.223 0.132 0.000 2.472 203 L HA 0.336 4.676 4.340 -0.000 0.000 0.260 203 L C 0.510 177.450 176.870 0.117 0.000 1.209 203 L CA -0.609 54.323 54.840 0.152 0.000 0.817 203 L CB 0.128 42.336 42.059 0.248 0.000 1.106 203 L HN 0.327 nan 8.230 nan 0.000 0.479 204 D N 0.300 120.762 120.400 0.104 0.000 2.432 204 D HA 0.317 4.957 4.640 -0.000 0.000 0.258 204 D C 0.792 177.159 176.300 0.113 0.000 1.146 204 D CA -0.176 53.868 54.000 0.072 0.000 1.015 204 D CB 0.929 41.760 40.800 0.052 0.000 1.107 204 D HN 0.507 nan 8.370 nan 0.000 0.529 205 A N 0.249 123.115 122.820 0.075 0.000 1.927 205 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 205 A C 2.058 179.724 177.584 0.137 0.000 1.185 205 A CA 2.394 54.492 52.037 0.102 0.000 0.639 205 A CB -1.648 17.386 19.000 0.057 0.000 0.820 205 A HN 0.684 nan 8.150 nan 0.000 0.451 206 G N -0.558 108.301 108.800 0.098 0.000 2.414 206 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 206 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 206 G C 1.181 176.137 174.900 0.092 0.000 1.188 206 G CA 1.103 46.253 45.100 0.082 0.000 0.783 206 G HN 0.456 nan 8.290 nan 0.000 0.537 207 D N -0.046 120.415 120.400 0.101 0.000 2.144 207 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 207 D C 1.984 178.352 176.300 0.114 0.000 0.984 207 D CA 0.479 54.534 54.000 0.093 0.000 0.834 207 D CB -0.310 40.545 40.800 0.092 0.000 0.955 207 D HN 0.285 nan 8.370 nan 0.000 0.465 208 F N 1.656 121.628 119.950 0.037 0.000 2.146 208 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 208 F C 2.253 178.086 175.800 0.056 0.000 1.096 208 F CA 1.366 59.395 58.000 0.047 0.000 1.275 208 F CB -0.119 38.907 39.000 0.044 0.000 1.008 208 F HN -0.076 nan 8.300 nan 0.000 0.480 209 A N 0.202 123.122 122.820 0.168 0.000 1.933 209 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 209 A C 2.364 179.954 177.584 0.009 0.000 1.175 209 A CA 1.788 53.877 52.037 0.087 0.000 0.628 209 A CB -1.477 17.589 19.000 0.110 0.000 0.814 209 A HN 0.478 nan 8.150 nan 0.000 0.444 210 A N -0.925 121.902 122.820 0.011 0.000 1.872 210 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 210 A C 2.212 179.775 177.584 -0.035 0.000 1.187 210 A CA 1.779 53.816 52.037 -0.000 0.000 0.614 210 A CB -0.545 18.464 19.000 0.014 0.000 0.826 210 A HN 0.491 nan 8.150 nan 0.000 0.442 211 M N 0.592 120.145 119.600 -0.078 0.000 2.082 211 M HA -0.162 4.318 4.480 -0.000 0.000 0.258 211 M C 2.079 178.290 176.300 -0.148 0.000 1.069 211 M CA 2.520 57.744 55.300 -0.127 0.000 1.102 211 M CB -0.925 31.561 32.600 -0.189 0.000 1.336 211 M HN 0.396 nan 8.290 nan 0.000 0.404 212 S N 0.842 116.411 115.700 -0.220 0.000 2.382 212 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 212 S C 2.061 176.713 174.600 0.086 0.000 1.027 212 S CA 1.265 59.408 58.200 -0.095 0.000 0.991 212 S CB -0.565 62.545 63.200 -0.149 0.000 0.823 212 S HN 0.679 nan 8.310 nan 0.000 0.469 213 A N 1.610 124.454 122.820 0.039 0.000 1.898 213 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 213 A C 2.345 179.972 177.584 0.070 0.000 1.181 213 A CA 1.595 53.673 52.037 0.068 0.000 0.620 213 A CB -1.019 18.003 19.000 0.038 0.000 0.819 213 A HN 0.516 nan 8.150 nan 0.000 0.442 214 A N -0.362 122.474 122.820 0.027 0.000 2.015 214 A HA 0.255 4.575 4.320 -0.000 0.000 0.219 214 A C 2.390 179.967 177.584 -0.011 0.000 1.163 214 A CA 1.732 53.774 52.037 0.009 0.000 0.646 214 A CB -0.741 18.252 19.000 -0.012 0.000 0.806 214 A HN 0.964 nan 8.150 nan 0.000 0.448 215 A N -1.093 121.709 122.820 -0.031 0.000 1.968 215 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 215 A C 0.630 178.035 177.584 -0.299 0.000 1.169 215 A CA 0.409 52.333 52.037 -0.188 0.000 0.638 215 A CB -0.305 18.526 19.000 -0.282 0.000 0.812 215 A HN 0.380 nan 8.150 nan 0.000 0.446 216 F N -0.247 119.703 119.950 0.000 0.000 2.470 216 F HA 0.405 4.932 4.527 -0.000 0.000 0.329 216 F C 0.218 176.057 175.800 0.066 0.000 1.072 216 F CA -1.226 56.805 58.000 0.052 0.000 0.989 216 F CB 0.796 39.902 39.000 0.178 0.000 1.193 216 F HN -0.010 nan 8.300 nan 0.000 0.481 217 D N 1.364 121.918 120.400 0.257 0.000 2.417 217 D HA 0.013 4.653 4.640 -0.000 0.000 0.250 217 D C 1.153 177.607 176.300 0.255 0.000 1.166 217 D CA 0.069 54.189 54.000 0.199 0.000 0.881 217 D CB 0.847 41.742 40.800 0.158 0.000 1.164 217 D HN 0.361 nan 8.370 nan 0.000 0.467 218 R N 3.308 123.901 120.500 0.155 0.000 2.193 218 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 218 R C 1.213 177.561 176.300 0.081 0.000 1.055 218 R CA 0.919 57.085 56.100 0.110 0.000 0.995 218 R CB -0.300 30.040 30.300 0.066 0.000 0.893 218 R HN 0.485 nan 8.270 nan 0.000 0.459 219 N N -0.723 118.036 118.700 0.097 0.000 2.188 219 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 219 N C 1.307 176.879 175.510 0.103 0.000 1.018 219 N CA 1.389 54.483 53.050 0.074 0.000 0.858 219 N CB -0.319 38.212 38.487 0.073 0.000 0.989 219 N HN 0.299 nan 8.380 nan 0.000 0.426 220 W N 2.175 123.478 121.300 0.005 0.000 2.407 220 W HA -0.046 4.613 4.660 -0.001 0.000 0.305 220 W C 2.053 178.564 176.519 -0.012 0.000 1.196 220 W CA 0.664 58.013 57.345 0.006 0.000 1.311 220 W CB -0.559 28.925 29.460 0.040 0.000 1.135 220 W HN -0.284 nan 8.180 nan 0.000 0.514 221 V N 1.628 121.491 119.914 -0.085 0.000 2.287 221 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 221 V C 2.519 178.426 176.094 -0.311 0.000 1.053 221 V CA 2.355 64.446 62.300 -0.347 0.000 1.027 221 V CB -1.790 29.960 31.823 -0.122 0.000 0.646 221 V HN 0.321 nan 8.190 nan 0.000 0.447 222 A N 0.483 123.206 122.820 -0.163 0.000 1.933 222 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 222 A C 2.324 179.805 177.584 -0.172 0.000 1.175 222 A CA 1.817 53.774 52.037 -0.133 0.000 0.628 222 A CB -1.077 17.880 19.000 -0.072 0.000 0.814 222 A HN 0.563 nan 8.150 nan 0.000 0.444 223 G N -0.537 108.141 108.800 -0.204 0.000 2.679 223 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 223 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 223 G C 1.257 176.002 174.900 -0.259 0.000 1.137 223 G CA 0.705 45.683 45.100 -0.203 0.000 0.787 223 G HN 0.460 nan 8.290 nan 0.000 0.534 224 L N 0.469 121.467 121.223 -0.374 0.000 2.376 224 L HA 0.088 4.428 4.340 -0.000 0.000 0.219 224 L C 2.026 178.771 176.870 -0.209 0.000 1.133 224 L CA 0.511 55.139 54.840 -0.353 0.000 0.816 224 L CB 0.074 41.828 42.059 -0.508 0.000 0.933 224 L HN 0.191 nan 8.230 nan 0.000 0.449 225 V N -2.813 117.003 119.914 -0.164 0.000 3.006 225 V HA 0.761 4.881 4.120 -0.000 0.000 0.357 225 V C 0.526 176.581 176.094 -0.065 0.000 1.377 225 V CA -0.019 62.221 62.300 -0.100 0.000 1.198 225 V CB -0.557 31.218 31.823 -0.080 0.000 1.216 225 V HN 0.363 nan 8.190 nan 0.000 0.520 226 G N 0.000 108.749 108.800 -0.085 0.000 5.446 226 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 226 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 226 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925