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 3lcg_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGLFR DATA SEQUENCE GLKTVLHYMD VVSVPLCRKP FGPVDEKYLP ELKALAQQLM QER 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.551 175.510 0.069 0.000 1.280 4 N CA 0.000 53.077 53.050 0.044 0.000 0.885 4 N CB 0.000 38.509 38.487 0.037 0.000 1.341 5 L N 2.026 123.296 121.223 0.079 0.000 2.607 5 L HA 0.304 4.647 4.340 0.005 0.000 0.228 5 L C 0.899 177.874 176.870 0.174 0.000 1.123 5 L CA -0.013 54.916 54.840 0.148 0.000 0.890 5 L CB 0.027 42.194 42.059 0.179 0.000 1.103 5 L HN 0.204 nan 8.230 nan 0.000 0.468 6 R N 0.905 121.450 120.500 0.074 0.000 2.590 6 R HA 0.470 4.813 4.340 0.005 0.000 0.274 6 R C 0.364 176.752 176.300 0.147 0.000 1.061 6 R CA 0.561 56.691 56.100 0.051 0.000 1.081 6 R CB 0.510 30.812 30.300 0.004 0.000 0.984 6 R HN 0.186 nan 8.270 nan 0.000 0.448 7 G N 0.244 109.173 108.800 0.216 0.000 2.356 7 G HA2 0.089 4.052 3.960 0.005 0.000 0.288 7 G HA3 0.089 4.052 3.960 0.005 0.000 0.288 7 G C -1.729 173.345 174.900 0.290 0.000 1.302 7 G CA -0.993 44.239 45.100 0.220 0.000 0.887 7 G HN 0.369 nan 8.290 nan 0.000 0.521 8 V N 1.302 121.343 119.914 0.212 0.000 2.311 8 V HA 0.646 4.769 4.120 0.005 0.000 0.275 8 V C 0.262 176.468 176.094 0.188 0.000 1.022 8 V CA 0.003 62.419 62.300 0.193 0.000 0.830 8 V CB 0.756 32.589 31.823 0.016 0.000 1.012 8 V HN 0.604 nan 8.190 nan 0.000 0.452 9 M N 3.993 123.737 119.600 0.240 0.000 2.321 9 M HA 0.692 5.176 4.480 0.005 0.000 0.315 9 M C 0.006 176.360 176.300 0.090 0.000 1.052 9 M CA -0.478 54.900 55.300 0.130 0.000 0.936 9 M CB 2.228 34.828 32.600 0.000 0.000 1.639 9 M HN 0.590 nan 8.290 nan 0.000 0.433 10 A N 2.235 125.113 122.820 0.097 0.000 2.401 10 A HA 0.708 5.031 4.320 0.005 0.000 0.259 10 A C 0.158 177.669 177.584 -0.122 0.000 1.103 10 A CA -0.541 51.470 52.037 -0.044 0.000 0.789 10 A CB 0.258 19.298 19.000 0.068 0.000 1.035 10 A HN 0.903 nan 8.150 nan 0.000 0.491 11 A N 2.745 125.419 122.820 -0.244 0.000 2.350 11 A HA 0.490 4.813 4.320 0.005 0.000 0.293 11 A C 0.010 177.526 177.584 -0.113 0.000 1.231 11 A CA -0.338 51.617 52.037 -0.136 0.000 0.883 11 A CB -0.371 18.501 19.000 -0.214 0.000 1.133 11 A HN 1.048 nan 8.150 nan 0.000 0.533 12 L N 3.258 124.439 121.223 -0.072 0.000 2.416 12 L HA 0.337 4.680 4.340 0.005 0.000 0.272 12 L C -0.063 176.706 176.870 -0.168 0.000 1.161 12 L CA 0.416 55.202 54.840 -0.092 0.000 0.845 12 L CB 0.404 42.428 42.059 -0.060 0.000 1.119 12 L HN 0.631 nan 8.230 nan 0.000 0.464 13 L N 3.444 124.560 121.223 -0.179 0.000 2.399 13 L HA 0.444 4.787 4.340 0.005 0.000 0.265 13 L C 0.193 176.896 176.870 -0.278 0.000 1.089 13 L CA -0.441 54.243 54.840 -0.260 0.000 0.802 13 L CB 1.203 43.133 42.059 -0.216 0.000 1.180 13 L HN 0.545 nan 8.230 nan 0.000 0.454 14 T N 2.168 116.487 114.554 -0.392 0.000 2.821 14 T HA 0.343 4.696 4.350 0.005 0.000 0.307 14 T C -2.486 171.704 174.700 -0.849 0.000 1.034 14 T CA -1.231 60.545 62.100 -0.540 0.000 0.953 14 T CB 1.212 69.743 68.868 -0.562 0.000 0.968 14 T HN 0.225 nan 8.240 nan 0.000 0.462 15 P HA 0.392 nan 4.420 nan 0.000 0.271 15 P C -0.889 176.074 177.300 -0.561 0.000 1.216 15 P CA -0.286 62.535 63.100 -0.465 0.000 0.771 15 P CB 0.394 31.956 31.700 -0.231 0.000 0.864 16 F N 0.872 120.796 119.950 -0.043 0.000 2.611 16 F HA 0.371 4.901 4.527 0.004 0.000 0.324 16 F C 0.760 176.540 175.800 -0.033 0.000 1.061 16 F CA -0.709 57.272 58.000 -0.030 0.000 0.954 16 F CB 0.862 39.850 39.000 -0.020 0.000 1.301 16 F HN 0.265 nan 8.300 nan 0.000 0.482 17 D N -0.500 120.016 120.400 0.193 0.000 2.506 17 D HA 0.147 4.790 4.640 0.005 0.000 0.272 17 D C 0.694 177.034 176.300 0.067 0.000 1.214 17 D CA -0.382 53.670 54.000 0.087 0.000 1.067 17 D CB 0.386 41.222 40.800 0.060 0.000 1.117 17 D HN 0.308 nan 8.370 nan 0.000 0.578 18 Q N -1.159 118.659 119.800 0.030 0.000 2.297 18 Q HA -0.136 4.207 4.340 0.005 0.000 0.208 18 Q C 0.902 176.908 176.000 0.010 0.000 0.981 18 Q CA 1.315 57.126 55.803 0.015 0.000 0.876 18 Q CB -0.161 28.581 28.738 0.006 0.000 0.921 18 Q HN 0.506 nan 8.270 nan 0.000 0.446 19 Q N -0.266 119.542 119.800 0.012 0.000 2.204 19 Q HA 0.113 4.457 4.340 0.005 0.000 0.209 19 Q C -0.230 175.755 176.000 -0.025 0.000 0.861 19 Q CA -0.034 55.767 55.803 -0.003 0.000 0.971 19 Q CB 0.573 29.311 28.738 0.001 0.000 1.095 19 Q HN 0.186 nan 8.270 nan 0.000 0.486 20 Q N -2.340 117.442 119.800 -0.030 0.000 2.416 20 Q HA -0.237 4.106 4.340 0.005 0.000 0.235 20 Q C -0.329 175.580 176.000 -0.151 0.000 0.773 20 Q CA 0.845 56.561 55.803 -0.144 0.000 1.286 20 Q CB -1.957 26.653 28.738 -0.213 0.000 1.556 20 Q HN 0.439 nan 8.270 nan 0.000 0.650 21 A N 0.660 123.499 122.820 0.031 0.000 2.279 21 A HA 0.603 4.926 4.320 0.005 0.000 0.303 21 A C 0.112 177.867 177.584 0.286 0.000 1.108 21 A CA -0.510 51.587 52.037 0.100 0.000 0.830 21 A CB 0.605 19.641 19.000 0.060 0.000 1.106 21 A HN 0.264 nan 8.150 nan 0.000 0.493 22 L N 0.886 122.281 121.223 0.287 0.000 2.540 22 L HA 0.125 4.468 4.340 0.005 0.000 0.276 22 L C -0.120 176.807 176.870 0.095 0.000 1.212 22 L CA 0.523 55.495 54.840 0.220 0.000 0.893 22 L CB 0.191 42.320 42.059 0.115 0.000 1.138 22 L HN 0.643 nan 8.230 nan 0.000 0.491 23 D N 4.214 124.630 120.400 0.026 0.000 2.485 23 D HA 0.142 4.785 4.640 0.005 0.000 0.221 23 D C 0.793 177.073 176.300 -0.034 0.000 1.112 23 D CA -0.193 53.807 54.000 -0.001 0.000 0.911 23 D CB 0.628 41.420 40.800 -0.014 0.000 1.019 23 D HN 0.627 nan 8.370 nan 0.000 0.516 24 K N 1.778 122.166 120.400 -0.019 0.000 2.044 24 K HA -0.179 4.144 4.320 0.005 0.000 0.210 24 K C 1.852 178.433 176.600 -0.032 0.000 1.049 24 K CA 1.520 57.789 56.287 -0.029 0.000 0.927 24 K CB 0.014 32.502 32.500 -0.020 0.000 0.713 24 K HN 0.410 nan 8.250 nan 0.000 0.443 25 A N 1.027 123.834 122.820 -0.022 0.000 1.902 25 A HA -0.156 4.168 4.320 0.005 0.000 0.217 25 A C 2.225 179.793 177.584 -0.027 0.000 1.181 25 A CA 1.877 53.902 52.037 -0.020 0.000 0.623 25 A CB -0.482 18.512 19.000 -0.011 0.000 0.818 25 A HN 0.183 nan 8.150 nan 0.000 0.443 26 S N -0.778 114.900 115.700 -0.037 0.000 2.406 26 S HA -0.066 4.407 4.470 0.005 0.000 0.228 26 S C 1.803 176.364 174.600 -0.065 0.000 1.020 26 S CA 1.130 59.299 58.200 -0.051 0.000 0.965 26 S CB -0.303 62.860 63.200 -0.061 0.000 0.798 26 S HN 0.498 nan 8.310 nan 0.000 0.488 27 L N 2.348 123.527 121.223 -0.074 0.000 2.027 27 L HA -0.005 4.338 4.340 0.005 0.000 0.206 27 L C 2.164 179.007 176.870 -0.045 0.000 1.074 27 L CA 1.721 56.513 54.840 -0.080 0.000 0.745 27 L CB -0.484 41.522 42.059 -0.089 0.000 0.898 27 L HN 0.109 nan 8.230 nan 0.000 0.433 28 R N -0.772 119.708 120.500 -0.034 0.000 2.081 28 R HA -0.123 4.220 4.340 0.005 0.000 0.235 28 R C 2.391 178.692 176.300 0.001 0.000 1.131 28 R CA 1.562 57.651 56.100 -0.019 0.000 0.960 28 R CB -0.438 29.851 30.300 -0.019 0.000 0.856 28 R HN 0.386 nan 8.270 nan 0.000 0.436 29 R N 0.449 120.948 120.500 -0.002 0.000 2.096 29 R HA -0.127 4.216 4.340 0.005 0.000 0.235 29 R C 2.275 178.608 176.300 0.054 0.000 1.127 29 R CA 1.049 57.161 56.100 0.019 0.000 0.968 29 R CB -0.372 29.922 30.300 -0.010 0.000 0.861 29 R HN 0.112 nan 8.270 nan 0.000 0.440 30 L N 0.574 121.811 121.223 0.022 0.000 2.093 30 L HA -0.105 4.238 4.340 0.005 0.000 0.208 30 L C 2.001 178.942 176.870 0.118 0.000 1.085 30 L CA 1.443 56.321 54.840 0.063 0.000 0.755 30 L CB -0.218 41.837 42.059 -0.008 0.000 0.904 30 L HN -0.112 nan 8.230 nan 0.000 0.435 31 V N -0.514 119.434 119.914 0.057 0.000 2.295 31 V HA -0.263 3.860 4.120 0.005 0.000 0.246 31 V C 2.657 178.791 176.094 0.066 0.000 1.049 31 V CA 1.619 63.947 62.300 0.046 0.000 1.024 31 V CB -0.659 31.168 31.823 0.007 0.000 0.648 31 V HN 0.485 nan 8.190 nan 0.000 0.447 32 Q N -1.009 118.835 119.800 0.073 0.000 2.124 32 Q HA -0.173 4.170 4.340 0.005 0.000 0.202 32 Q C 2.070 178.140 176.000 0.118 0.000 0.977 32 Q CA 1.665 57.512 55.803 0.073 0.000 0.850 32 Q CB -0.621 28.155 28.738 0.064 0.000 0.901 32 Q HN 0.658 nan 8.270 nan 0.000 0.429 33 F N 2.265 122.223 119.950 0.014 0.000 2.095 33 F HA -0.183 4.346 4.527 0.005 0.000 0.298 33 F C 1.857 177.689 175.800 0.053 0.000 1.104 33 F CA 1.261 59.280 58.000 0.033 0.000 1.232 33 F CB -0.243 38.779 39.000 0.036 0.000 0.987 33 F HN 0.104 nan 8.300 nan 0.000 0.475 34 N N 0.787 119.545 118.700 0.097 0.000 2.120 34 N HA -0.180 4.564 4.740 0.005 0.000 0.188 34 N C 2.115 177.605 175.510 -0.033 0.000 1.024 34 N CA 1.919 54.975 53.050 0.011 0.000 0.852 34 N CB -0.363 38.171 38.487 0.079 0.000 1.003 34 N HN 0.360 nan 8.380 nan 0.000 0.424 35 I N 1.539 122.104 120.570 -0.009 0.000 2.226 35 I HA -0.246 3.928 4.170 0.005 0.000 0.245 35 I C 2.286 178.377 176.117 -0.044 0.000 1.100 35 I CA 0.970 62.260 61.300 -0.017 0.000 1.374 35 I CB -0.196 37.800 38.000 -0.007 0.000 1.057 35 I HN 0.088 nan 8.210 nan 0.000 0.413 36 Q N 0.763 120.520 119.800 -0.072 0.000 2.226 36 Q HA -0.224 4.119 4.340 0.005 0.000 0.204 36 Q C 1.947 177.864 176.000 -0.139 0.000 0.975 36 Q CA 1.324 57.069 55.803 -0.097 0.000 0.866 36 Q CB -0.303 28.378 28.738 -0.096 0.000 0.915 36 Q HN 0.724 nan 8.270 nan 0.000 0.440 37 Q N -1.092 118.597 119.800 -0.185 0.000 2.365 37 Q HA 0.251 4.595 4.340 0.005 0.000 0.203 37 Q C 0.553 176.547 176.000 -0.009 0.000 0.929 37 Q CA 0.566 56.297 55.803 -0.119 0.000 0.948 37 Q CB 0.206 28.882 28.738 -0.103 0.000 1.043 37 Q HN 0.234 nan 8.270 nan 0.000 0.505 38 G N 1.319 110.106 108.800 -0.021 0.000 2.149 38 G HA2 -0.272 3.691 3.960 0.005 0.000 0.235 38 G HA3 -0.272 3.691 3.960 0.005 0.000 0.235 38 G C -0.146 174.769 174.900 0.026 0.000 1.018 38 G CA 0.036 45.140 45.100 0.007 0.000 0.728 38 G HN 0.436 nan 8.290 nan 0.000 0.508 39 I N 0.672 121.256 120.570 0.024 0.000 2.754 39 I HA 0.300 4.473 4.170 0.005 0.000 0.285 39 I C 1.239 177.381 176.117 0.042 0.000 1.166 39 I CA -0.290 61.034 61.300 0.040 0.000 1.417 39 I CB 0.699 38.730 38.000 0.051 0.000 1.382 39 I HN 0.132 nan 8.210 nan 0.000 0.588 40 D N 4.502 124.937 120.400 0.058 0.000 2.234 40 D HA 0.152 4.796 4.640 0.005 0.000 0.205 40 D C 0.599 176.934 176.300 0.060 0.000 0.962 40 D CA 1.103 55.141 54.000 0.063 0.000 0.855 40 D CB 0.158 41.011 40.800 0.089 0.000 0.951 40 D HN 0.671 nan 8.370 nan 0.000 0.500 41 G N -0.923 107.914 108.800 0.062 0.000 2.430 41 G HA2 0.524 4.487 3.960 0.005 0.000 0.300 41 G HA3 0.524 4.487 3.960 0.005 0.000 0.300 41 G C -1.951 172.979 174.900 0.050 0.000 1.330 41 G CA -0.799 44.331 45.100 0.051 0.000 0.813 41 G HN 0.026 nan 8.290 nan 0.000 0.487 42 L N -0.059 121.193 121.223 0.048 0.000 2.381 42 L HA 0.505 4.848 4.340 0.005 0.000 0.268 42 L C -1.460 175.470 176.870 0.100 0.000 0.997 42 L CA -0.980 53.894 54.840 0.057 0.000 0.818 42 L CB 2.633 44.716 42.059 0.040 0.000 1.310 42 L HN 0.625 nan 8.230 nan 0.000 0.416 43 Y N 3.111 123.364 120.300 -0.080 0.000 2.369 43 Y HA 0.568 5.122 4.550 0.007 0.000 0.337 43 Y C -0.699 175.160 175.900 -0.068 0.000 0.961 43 Y CA -0.627 57.411 58.100 -0.103 0.000 1.186 43 Y CB 1.153 39.471 38.460 -0.237 0.000 1.139 43 Y HN 0.212 nan 8.280 nan 0.000 0.494 44 V N 5.138 124.921 119.914 -0.218 0.000 2.483 44 V HA 0.612 4.735 4.120 0.005 0.000 0.295 44 V C 0.694 176.632 176.094 -0.259 0.000 1.035 44 V CA -0.236 61.970 62.300 -0.157 0.000 0.896 44 V CB 1.167 33.008 31.823 0.030 0.000 0.986 44 V HN 1.012 nan 8.190 nan 0.000 0.447 45 G N 2.997 111.685 108.800 -0.186 0.000 2.136 45 G HA2 -0.118 3.845 3.960 0.005 0.000 0.242 45 G HA3 -0.118 3.845 3.960 0.005 0.000 0.242 45 G C 0.440 175.268 174.900 -0.120 0.000 0.989 45 G CA 0.126 45.134 45.100 -0.154 0.000 0.682 45 G HN 1.332 nan 8.290 nan 0.000 0.522 46 G N -0.553 108.128 108.800 -0.198 0.000 2.543 46 G HA2 0.583 4.546 3.960 0.005 0.000 0.267 46 G HA3 0.583 4.546 3.960 0.005 0.000 0.267 46 G C 1.319 176.100 174.900 -0.198 0.000 1.406 46 G CA 0.946 45.900 45.100 -0.244 0.000 1.048 46 G HN 0.641 nan 8.290 nan 0.000 0.548 47 S N -0.589 115.114 115.700 0.004 0.000 2.365 47 S HA -0.174 4.300 4.470 0.005 0.000 0.225 47 S C 2.479 177.004 174.600 -0.126 0.000 1.039 47 S CA 2.074 60.358 58.200 0.140 0.000 1.033 47 S CB -0.600 62.802 63.200 0.336 0.000 0.887 47 S HN 0.598 nan 8.310 nan 0.000 0.447 48 T N 1.317 115.690 114.554 -0.302 0.000 2.881 48 T HA -0.035 4.318 4.350 0.005 0.000 0.270 48 T C 1.771 176.024 174.700 -0.745 0.000 1.068 48 T CA 1.244 62.830 62.100 -0.857 0.000 1.131 48 T CB -0.515 68.100 68.868 -0.422 0.000 0.871 48 T HN 0.568 nan 8.240 nan 0.000 0.479 49 G N 0.308 108.869 108.800 -0.398 0.000 3.026 49 G HA2 0.122 4.085 3.960 0.005 0.000 0.208 49 G HA3 0.122 4.085 3.960 0.005 0.000 0.208 49 G C 0.225 175.001 174.900 -0.207 0.000 1.169 49 G CA -0.137 44.785 45.100 -0.297 0.000 0.788 49 G HN 0.571 nan 8.290 nan 0.000 0.533 50 E N -1.560 118.519 120.200 -0.201 0.000 2.586 50 E HA -0.298 4.055 4.350 0.005 0.000 0.259 50 E C 1.733 178.356 176.600 0.038 0.000 1.107 50 E CA 0.066 56.497 56.400 0.051 0.000 0.754 50 E CB -1.344 28.494 29.700 0.231 0.000 1.335 50 E HN 0.514 nan 8.360 nan 0.000 0.411 51 A N -0.235 122.481 122.820 -0.174 0.000 1.978 51 A HA -0.148 4.175 4.320 0.005 0.000 0.220 51 A C 1.429 178.866 177.584 -0.246 0.000 1.170 51 A CA 1.455 53.324 52.037 -0.280 0.000 0.636 51 A CB -0.361 18.344 19.000 -0.493 0.000 0.810 51 A HN 0.314 nan 8.150 nan 0.000 0.448 52 F N -0.585 119.478 119.950 0.189 0.000 2.802 52 F HA 0.099 4.630 4.527 0.006 0.000 0.300 52 F C 1.460 177.350 175.800 0.150 0.000 1.168 52 F CA 0.662 58.779 58.000 0.195 0.000 1.433 52 F CB -0.021 39.112 39.000 0.222 0.000 1.115 52 F HN 0.142 nan 8.300 nan 0.000 0.582 53 V N -3.056 116.999 119.914 0.235 0.000 3.070 53 V HA 0.366 4.489 4.120 0.005 0.000 0.345 53 V C -0.071 176.081 176.094 0.097 0.000 1.403 53 V CA -0.310 62.086 62.300 0.161 0.000 1.155 53 V CB -0.693 31.229 31.823 0.166 0.000 1.140 53 V HN 0.117 nan 8.190 nan 0.000 0.505 54 Q N 1.067 120.927 119.800 0.100 0.000 2.433 54 Q HA 0.670 5.013 4.340 0.005 0.000 0.279 54 Q C -0.096 175.941 176.000 0.063 0.000 1.105 54 Q CA -0.338 55.509 55.803 0.073 0.000 0.815 54 Q CB 2.659 31.445 28.738 0.080 0.000 1.403 54 Q HN 0.624 nan 8.270 nan 0.000 0.435 55 S N 0.228 115.956 115.700 0.047 0.000 2.669 55 S HA 0.324 4.797 4.470 0.005 0.000 0.270 55 S C 1.109 175.729 174.600 0.034 0.000 1.225 55 S CA -0.654 57.570 58.200 0.040 0.000 0.991 55 S CB 0.451 63.668 63.200 0.029 0.000 0.987 55 S HN 0.675 nan 8.310 nan 0.000 0.552 56 L N 1.227 122.466 121.223 0.027 0.000 2.017 56 L HA -0.128 4.215 4.340 0.005 0.000 0.208 56 L C 3.105 179.986 176.870 0.018 0.000 1.073 56 L CA 1.707 56.557 54.840 0.016 0.000 0.745 56 L CB -1.032 41.032 42.059 0.009 0.000 0.894 56 L HN 0.975 nan 8.230 nan 0.000 0.432 57 S N -0.571 115.143 115.700 0.023 0.000 2.382 57 S HA -0.212 4.261 4.470 0.005 0.000 0.228 57 S C 1.689 176.309 174.600 0.033 0.000 1.027 57 S CA 1.229 59.447 58.200 0.030 0.000 0.991 57 S CB -0.403 62.812 63.200 0.026 0.000 0.823 57 S HN 0.482 nan 8.310 nan 0.000 0.469 58 E N 1.267 121.487 120.200 0.034 0.000 2.072 58 E HA -0.055 4.299 4.350 0.005 0.000 0.191 58 E C 2.490 179.109 176.600 0.033 0.000 0.985 58 E CA 0.869 57.295 56.400 0.042 0.000 0.801 58 E CB -0.143 29.593 29.700 0.061 0.000 0.750 58 E HN 0.540 nan 8.360 nan 0.000 0.452 59 R N 0.893 121.405 120.500 0.020 0.000 2.092 59 R HA -0.117 4.226 4.340 0.005 0.000 0.231 59 R C 2.178 178.480 176.300 0.004 0.000 1.119 59 R CA 1.189 57.286 56.100 -0.006 0.000 0.970 59 R CB -0.089 30.193 30.300 -0.029 0.000 0.864 59 R HN 0.227 nan 8.270 nan 0.000 0.440 60 E N 0.524 120.747 120.200 0.038 0.000 2.106 60 E HA -0.248 4.105 4.350 0.005 0.000 0.192 60 E C 2.048 178.689 176.600 0.069 0.000 0.984 60 E CA 0.897 57.368 56.400 0.119 0.000 0.806 60 E CB -0.022 29.768 29.700 0.150 0.000 0.750 60 E HN 0.351 nan 8.360 nan 0.000 0.458 61 Q N 0.844 120.656 119.800 0.019 0.000 2.096 61 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 61 Q C 2.243 178.209 176.000 -0.056 0.000 0.982 61 Q CA 1.430 57.215 55.803 -0.029 0.000 0.850 61 Q CB 0.128 28.863 28.738 -0.005 0.000 0.901 61 Q HN 0.131 nan 8.270 nan 0.000 0.422 62 V N 0.973 120.871 119.914 -0.028 0.000 2.307 62 V HA -0.279 3.844 4.120 0.005 0.000 0.245 62 V C 2.345 178.436 176.094 -0.006 0.000 1.045 62 V CA 1.551 63.831 62.300 -0.033 0.000 1.024 62 V CB -0.523 31.276 31.823 -0.039 0.000 0.651 62 V HN 0.395 nan 8.190 nan 0.000 0.449 63 L N -0.142 121.094 121.223 0.021 0.000 2.012 63 L HA -0.247 4.096 4.340 0.005 0.000 0.210 63 L C 2.597 179.545 176.870 0.129 0.000 1.073 63 L CA 2.216 57.148 54.840 0.154 0.000 0.748 63 L CB -0.629 41.476 42.059 0.077 0.000 0.891 63 L HN 0.435 nan 8.230 nan 0.000 0.431 64 E N 0.785 120.786 120.200 -0.331 0.000 2.051 64 E HA -0.232 4.121 4.350 0.005 0.000 0.192 64 E C 2.305 178.736 176.600 -0.283 0.000 0.991 64 E CA 1.312 57.281 56.400 -0.718 0.000 0.799 64 E CB -0.039 29.099 29.700 -0.935 0.000 0.748 64 E HN 0.443 nan 8.360 nan 0.000 0.449 65 I N 0.399 120.868 120.570 -0.168 0.000 2.226 65 I HA -0.252 3.921 4.170 0.005 0.000 0.245 65 I C 2.361 178.435 176.117 -0.072 0.000 1.100 65 I CA 0.681 61.920 61.300 -0.103 0.000 1.374 65 I CB -0.156 37.800 38.000 -0.074 0.000 1.057 65 I HN 0.085 nan 8.210 nan 0.000 0.413 66 V N 1.118 121.013 119.914 -0.031 0.000 2.343 66 V HA -0.307 3.816 4.120 0.005 0.000 0.247 66 V C 2.732 178.763 176.094 -0.105 0.000 1.051 66 V CA 2.006 64.290 62.300 -0.026 0.000 1.036 66 V CB -1.061 30.799 31.823 0.061 0.000 0.654 66 V HN 0.500 nan 8.190 nan 0.000 0.451 67 A N -0.142 122.595 122.820 -0.138 0.000 1.902 67 A HA -0.251 4.072 4.320 0.005 0.000 0.217 67 A C 2.161 179.656 177.584 -0.148 0.000 1.181 67 A CA 1.899 53.787 52.037 -0.249 0.000 0.623 67 A CB -0.488 18.413 19.000 -0.165 0.000 0.818 67 A HN 0.645 nan 8.150 nan 0.000 0.443 68 E N -0.360 119.775 120.200 -0.109 0.000 2.118 68 E HA -0.191 4.162 4.350 0.005 0.000 0.195 68 E C 1.851 178.410 176.600 -0.069 0.000 0.992 68 E CA 1.222 57.574 56.400 -0.080 0.000 0.804 68 E CB -0.128 29.526 29.700 -0.075 0.000 0.741 68 E HN 0.570 nan 8.360 nan 0.000 0.458 69 E N -0.232 119.925 120.200 -0.071 0.000 2.170 69 E HA -0.021 4.332 4.350 0.005 0.000 0.191 69 E C 1.421 177.986 176.600 -0.058 0.000 0.981 69 E CA 0.918 57.286 56.400 -0.054 0.000 0.830 69 E CB 0.348 30.023 29.700 -0.042 0.000 0.775 69 E HN 0.231 nan 8.360 nan 0.000 0.470 70 A N 0.544 123.312 122.820 -0.087 0.000 2.498 70 A HA 0.101 4.424 4.320 0.005 0.000 0.238 70 A C 0.942 178.458 177.584 -0.113 0.000 1.225 70 A CA -0.346 51.639 52.037 -0.088 0.000 0.978 70 A CB 0.230 19.181 19.000 -0.082 0.000 1.142 70 A HN -0.026 nan 8.150 nan 0.000 0.552 71 K N 0.423 120.734 120.400 -0.147 0.000 2.511 71 K HA 0.271 4.595 4.320 0.005 0.000 0.280 71 K C 1.274 177.823 176.600 -0.086 0.000 1.008 71 K CA 1.222 57.420 56.287 -0.148 0.000 1.050 71 K CB -0.075 32.337 32.500 -0.146 0.000 0.889 71 K HN 0.878 nan 8.250 nan 0.000 0.484 72 G N 3.609 112.366 108.800 -0.071 0.000 2.253 72 G HA2 -0.328 3.635 3.960 0.005 0.000 0.251 72 G HA3 -0.328 3.635 3.960 0.005 0.000 0.251 72 G C 0.793 175.673 174.900 -0.032 0.000 0.998 72 G CA 0.682 45.757 45.100 -0.042 0.000 0.621 72 G HN 0.703 nan 8.290 nan 0.000 0.524 73 K N -0.097 120.280 120.400 -0.039 0.000 2.214 73 K HA 0.466 4.789 4.320 0.005 0.000 0.201 73 K C 1.320 177.908 176.600 -0.020 0.000 1.049 73 K CA 1.262 57.533 56.287 -0.027 0.000 0.978 73 K CB 0.350 32.833 32.500 -0.029 0.000 0.842 73 K HN 0.743 nan 8.250 nan 0.000 0.474 74 I N -2.215 118.338 120.570 -0.028 0.000 3.095 74 I HA 0.417 4.590 4.170 0.005 0.000 0.310 74 I C -1.170 174.936 176.117 -0.020 0.000 1.196 74 I CA -1.482 59.811 61.300 -0.012 0.000 0.985 74 I CB 1.672 39.669 38.000 -0.005 0.000 1.250 74 I HN -0.332 nan 8.210 nan 0.000 0.446 75 K N 2.967 123.372 120.400 0.009 0.000 2.382 75 K HA 0.513 4.836 4.320 0.005 0.000 0.275 75 K C -0.899 175.706 176.600 0.009 0.000 1.009 75 K CA -0.087 56.212 56.287 0.020 0.000 0.970 75 K CB 0.847 33.386 32.500 0.065 0.000 0.934 75 K HN 0.552 nan 8.250 nan 0.000 0.479 76 L N 4.443 125.665 121.223 -0.002 0.000 2.376 76 L HA 0.495 4.838 4.340 0.005 0.000 0.275 76 L C -0.250 176.771 176.870 0.252 0.000 0.987 76 L CA -0.576 54.273 54.840 0.015 0.000 0.828 76 L CB 1.228 43.054 42.059 -0.387 0.000 1.249 76 L HN 0.396 nan 8.230 nan 0.000 0.409 77 I N 2.852 123.587 120.570 0.275 0.000 2.378 77 I HA 0.526 4.700 4.170 0.005 0.000 0.291 77 I C 0.179 176.327 176.117 0.051 0.000 0.992 77 I CA -0.484 60.941 61.300 0.208 0.000 1.154 77 I CB 2.053 40.156 38.000 0.171 0.000 1.315 77 I HN 0.619 nan 8.210 nan 0.000 0.448 78 A N 5.865 128.611 122.820 -0.123 0.000 2.249 78 A HA 0.284 4.607 4.320 0.005 0.000 0.314 78 A C -0.399 176.941 177.584 -0.406 0.000 1.290 78 A CA -0.400 51.338 52.037 -0.498 0.000 0.893 78 A CB 0.084 18.486 19.000 -0.997 0.000 1.165 78 A HN 0.797 nan 8.150 nan 0.000 0.530 79 H N 3.762 122.501 119.070 -0.551 0.000 2.864 79 H HA 0.280 4.840 4.556 0.006 0.000 0.281 79 H C 0.441 175.636 175.328 -0.222 0.000 1.093 79 H CA 0.563 56.375 56.048 -0.393 0.000 1.453 79 H CB 1.259 30.739 29.762 -0.471 0.000 1.462 79 H HN 0.536 nan 8.280 nan 0.000 0.480 80 V N 2.648 122.193 119.914 -0.615 0.000 3.483 80 V HA 0.383 4.506 4.120 0.005 0.000 0.301 80 V C 1.119 176.976 176.094 -0.396 0.000 1.389 80 V CA 0.079 62.128 62.300 -0.418 0.000 1.101 80 V CB -0.100 31.551 31.823 -0.286 0.000 0.971 80 V HN 0.685 nan 8.190 nan 0.000 0.434 81 G N -0.078 108.283 108.800 -0.732 0.000 2.340 81 G HA2 0.390 4.353 3.960 0.005 0.000 0.245 81 G HA3 0.390 4.353 3.960 0.005 0.000 0.245 81 G C -0.329 174.725 174.900 0.258 0.000 1.294 81 G CA 0.490 45.513 45.100 -0.128 0.000 0.896 81 G HN 0.551 nan 8.290 nan 0.000 0.522 82 C N 0.966 120.403 119.300 0.229 0.000 3.236 82 C HA 0.350 4.813 4.460 0.005 0.000 0.312 82 C C 1.660 176.668 174.990 0.029 0.000 1.374 82 C CA -0.548 58.599 59.018 0.216 0.000 1.455 82 C CB 1.500 29.308 27.740 0.113 0.000 1.834 82 C HN 0.553 nan 8.230 nan 0.000 0.460 83 V N 1.217 121.032 119.914 -0.165 0.000 2.358 83 V HA -0.081 4.042 4.120 0.005 0.000 0.246 83 V C 1.374 177.391 176.094 -0.129 0.000 1.047 83 V CA 2.049 64.175 62.300 -0.290 0.000 1.035 83 V CB -0.338 31.303 31.823 -0.304 0.000 0.658 83 V HN 0.889 nan 8.190 nan 0.000 0.452 84 S N -0.357 115.324 115.700 -0.031 0.000 2.549 84 S HA 0.037 4.510 4.470 0.005 0.000 0.279 84 S C 1.331 175.961 174.600 0.049 0.000 1.321 84 S CA 0.185 58.382 58.200 -0.005 0.000 1.054 84 S CB 1.313 64.514 63.200 0.001 0.000 0.899 84 S HN 0.472 nan 8.310 nan 0.000 0.497 85 T N 5.168 119.743 114.554 0.035 0.000 2.737 85 T HA -0.024 4.329 4.350 0.005 0.000 0.265 85 T C 2.173 176.815 174.700 -0.098 0.000 1.038 85 T CA 1.380 63.466 62.100 -0.024 0.000 1.144 85 T CB -0.661 68.182 68.868 -0.042 0.000 0.866 85 T HN 0.806 nan 8.240 nan 0.000 0.434 86 A N 1.838 124.618 122.820 -0.066 0.000 1.908 86 A HA -0.184 4.140 4.320 0.005 0.000 0.218 86 A C 2.207 179.753 177.584 -0.063 0.000 1.181 86 A CA 1.719 53.716 52.037 -0.066 0.000 0.627 86 A CB -0.560 18.411 19.000 -0.048 0.000 0.818 86 A HN 0.589 nan 8.150 nan 0.000 0.445 87 E N -0.179 119.994 120.200 -0.044 0.000 2.072 87 E HA -0.107 4.246 4.350 0.005 0.000 0.191 87 E C 2.301 178.865 176.600 -0.061 0.000 0.985 87 E CA 1.239 57.617 56.400 -0.036 0.000 0.801 87 E CB -0.196 29.501 29.700 -0.006 0.000 0.750 87 E HN 0.587 nan 8.360 nan 0.000 0.452 88 S N 1.252 116.906 115.700 -0.076 0.000 2.382 88 S HA -0.201 4.273 4.470 0.005 0.000 0.228 88 S C 1.960 176.464 174.600 -0.160 0.000 1.027 88 S CA 1.080 59.203 58.200 -0.128 0.000 0.991 88 S CB -0.178 62.910 63.200 -0.187 0.000 0.823 88 S HN 0.273 nan 8.310 nan 0.000 0.469 89 Q N 0.750 120.457 119.800 -0.155 0.000 2.084 89 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 89 Q C 2.423 178.349 176.000 -0.122 0.000 0.978 89 Q CA 1.227 56.944 55.803 -0.142 0.000 0.844 89 Q CB -0.196 28.466 28.738 -0.127 0.000 0.898 89 Q HN 0.599 nan 8.270 nan 0.000 0.426 90 Q N 0.736 120.474 119.800 -0.103 0.000 2.050 90 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 90 Q C 2.060 177.988 176.000 -0.120 0.000 0.980 90 Q CA 1.134 56.880 55.803 -0.095 0.000 0.840 90 Q CB -0.032 28.665 28.738 -0.068 0.000 0.898 90 Q HN 0.395 nan 8.270 nan 0.000 0.424 91 L N 0.063 121.212 121.223 -0.124 0.000 2.093 91 L HA -0.144 4.199 4.340 0.005 0.000 0.208 91 L C 2.573 179.323 176.870 -0.200 0.000 1.085 91 L CA 0.863 55.611 54.840 -0.153 0.000 0.755 91 L CB -0.611 41.357 42.059 -0.151 0.000 0.904 91 L HN 0.293 nan 8.230 nan 0.000 0.435 92 A N 0.198 122.908 122.820 -0.183 0.000 1.902 92 A HA -0.143 4.180 4.320 0.005 0.000 0.217 92 A C 2.545 180.027 177.584 -0.171 0.000 1.181 92 A CA 1.660 53.591 52.037 -0.177 0.000 0.623 92 A CB -0.627 18.284 19.000 -0.148 0.000 0.818 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 A N -0.658 122.065 122.820 -0.161 0.000 1.933 93 A HA -0.044 4.279 4.320 0.005 0.000 0.218 93 A C 2.421 179.862 177.584 -0.238 0.000 1.175 93 A CA 2.011 53.953 52.037 -0.159 0.000 0.628 93 A CB -0.731 18.192 19.000 -0.129 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 S N -0.182 115.332 115.700 -0.309 0.000 2.368 94 S HA 0.024 4.498 4.470 0.005 0.000 0.224 94 S C 2.314 176.468 174.600 -0.745 0.000 1.029 94 S CA 0.996 58.844 58.200 -0.588 0.000 0.988 94 S CB -0.421 62.502 63.200 -0.461 0.000 0.838 94 S HN 0.787 nan 8.310 nan 0.000 0.462 95 A N 1.861 124.437 122.820 -0.408 0.000 1.940 95 A HA -0.185 4.138 4.320 0.005 0.000 0.219 95 A C 1.995 179.553 177.584 -0.044 0.000 1.176 95 A CA 2.116 53.991 52.037 -0.270 0.000 0.631 95 A CB -0.528 18.259 19.000 -0.355 0.000 0.814 95 A HN 0.393 nan 8.150 nan 0.000 0.446 96 K N 0.122 120.455 120.400 -0.112 0.000 2.025 96 K HA -0.077 4.246 4.320 0.005 0.000 0.207 96 K C 2.110 178.684 176.600 -0.044 0.000 1.049 96 K CA 1.649 57.911 56.287 -0.041 0.000 0.933 96 K CB -0.347 32.114 32.500 -0.065 0.000 0.714 96 K HN 0.446 nan 8.250 nan 0.000 0.438 97 R N -0.813 119.586 120.500 -0.167 0.000 2.105 97 R HA -0.142 4.201 4.340 0.005 0.000 0.239 97 R C 1.849 178.167 176.300 0.029 0.000 1.135 97 R CA 1.616 57.635 56.100 -0.135 0.000 0.967 97 R CB -0.434 29.708 30.300 -0.264 0.000 0.861 97 R HN 0.307 nan 8.270 nan 0.000 0.442 98 Y N -0.468 119.902 120.300 0.117 0.000 2.546 98 Y HA 0.188 4.738 4.550 -0.000 0.000 0.287 98 Y C 1.589 177.557 175.900 0.115 0.000 1.158 98 Y CA 0.308 58.498 58.100 0.149 0.000 1.307 98 Y CB -0.302 38.325 38.460 0.277 0.000 1.036 98 Y HN 0.299 nan 8.280 nan 0.000 0.532 99 G N -0.712 108.230 108.800 0.237 0.000 2.142 99 G HA2 -0.277 3.687 3.960 0.005 0.000 0.225 99 G HA3 -0.277 3.687 3.960 0.005 0.000 0.225 99 G C -0.087 174.858 174.900 0.074 0.000 1.015 99 G CA -0.503 44.667 45.100 0.116 0.000 0.716 99 G HN 0.142 nan 8.290 nan 0.000 0.508 100 F N 0.575 120.551 119.950 0.043 0.000 2.485 100 F HA 0.320 4.849 4.527 0.002 0.000 0.327 100 F C 1.674 177.486 175.800 0.020 0.000 1.203 100 F CA 0.229 58.247 58.000 0.029 0.000 1.295 100 F CB 0.540 39.550 39.000 0.018 0.000 1.191 100 F HN 0.045 nan 8.300 nan 0.000 0.588 101 D N 0.533 121.034 120.400 0.167 0.000 2.305 101 D HA 0.247 4.890 4.640 0.005 0.000 0.206 101 D C 0.238 176.616 176.300 0.131 0.000 0.974 101 D CA 0.775 54.843 54.000 0.113 0.000 0.871 101 D CB 0.427 41.275 40.800 0.080 0.000 0.947 101 D HN 0.401 nan 8.370 nan 0.000 0.516 102 A N 0.136 123.058 122.820 0.171 0.000 2.566 102 A HA 0.518 4.841 4.320 0.005 0.000 0.290 102 A C -1.003 176.638 177.584 0.096 0.000 1.071 102 A CA -0.687 51.426 52.037 0.127 0.000 0.658 102 A CB 1.162 20.245 19.000 0.139 0.000 1.285 102 A HN -0.047 nan 8.150 nan 0.000 0.427 103 V N -1.880 118.065 119.914 0.052 0.000 3.113 103 V HA 1.009 5.132 4.120 0.005 0.000 0.316 103 V C -0.069 176.055 176.094 0.049 0.000 1.125 103 V CA -0.214 62.075 62.300 -0.017 0.000 1.026 103 V CB 1.515 33.303 31.823 -0.058 0.000 1.080 103 V HN 1.813 nan 8.190 nan 0.000 0.444 104 S N 0.277 115.989 115.700 0.019 0.000 2.550 104 S HA 0.902 5.375 4.470 0.005 0.000 0.270 104 S C -0.959 173.728 174.600 0.145 0.000 1.145 104 S CA 0.077 58.391 58.200 0.189 0.000 0.852 104 S CB 1.706 65.109 63.200 0.339 0.000 1.119 104 S HN 2.329 nan 8.310 nan 0.000 0.465 105 A N 2.232 125.291 122.820 0.400 0.000 2.465 105 A HA 0.672 4.996 4.320 0.005 0.000 0.292 105 A C -0.600 177.404 177.584 0.700 0.000 1.041 105 A CA -0.503 51.748 52.037 0.356 0.000 0.718 105 A CB 1.260 20.327 19.000 0.111 0.000 1.266 105 A HN 1.234 nan 8.150 nan 0.000 0.403 106 V N 2.820 123.254 119.914 0.867 0.000 2.811 106 V HA 0.500 4.623 4.120 0.005 0.000 0.302 106 V C 0.993 177.351 176.094 0.439 0.000 1.063 106 V CA 0.657 63.305 62.300 0.579 0.000 1.088 106 V CB 1.289 33.378 31.823 0.443 0.000 0.982 106 V HN 1.385 nan 8.190 nan 0.000 0.485 107 T N 6.414 121.180 114.554 0.353 0.000 2.871 107 T HA 0.186 4.539 4.350 0.005 0.000 0.296 107 T C -2.307 172.583 174.700 0.316 0.000 0.998 107 T CA -0.895 61.396 62.100 0.318 0.000 1.162 107 T CB 0.431 69.396 68.868 0.162 0.000 0.947 107 T HN 0.753 nan 8.240 nan 0.000 0.536 108 P HA 0.117 nan 4.420 nan 0.000 0.264 108 P C -0.410 177.067 177.300 0.295 0.000 1.183 108 P CA -0.145 62.938 63.100 -0.029 0.000 0.763 108 P CB 0.169 31.531 31.700 -0.562 0.000 0.807 109 F N 1.344 121.411 119.950 0.195 0.000 2.697 109 F HA 0.540 5.070 4.527 0.005 0.000 0.386 109 F C 1.568 177.464 175.800 0.160 0.000 1.154 109 F CA -1.278 56.811 58.000 0.149 0.000 1.108 109 F CB -0.288 38.714 39.000 0.002 0.000 1.429 109 F HN 0.424 nan 8.300 nan 0.000 0.509 110 Y N -1.114 119.290 120.300 0.174 0.000 2.750 110 Y HA -0.377 4.176 4.550 0.006 0.000 0.477 110 Y C -0.476 175.284 175.900 -0.233 0.000 1.138 110 Y CA 1.459 59.500 58.100 -0.099 0.000 2.829 110 Y CB -1.759 36.515 38.460 -0.310 0.000 1.073 110 Y HN 0.535 nan 8.280 nan 0.000 0.590 111 Y N 3.877 124.133 120.300 -0.075 0.000 2.346 111 Y HA 0.409 4.962 4.550 0.005 0.000 0.330 111 Y C -1.946 173.497 175.900 -0.760 0.000 1.178 111 Y CA -2.273 55.552 58.100 -0.458 0.000 1.331 111 Y CB -0.089 38.003 38.460 -0.612 0.000 1.253 111 Y HN -0.016 nan 8.280 nan 0.000 0.529 112 P HA 0.185 nan 4.420 nan 0.000 0.281 112 P C -1.216 175.777 177.300 -0.512 0.000 1.252 112 P CA 0.025 62.936 63.100 -0.315 0.000 0.778 112 P CB 0.388 31.995 31.700 -0.155 0.000 0.895 113 F N 0.243 120.209 119.950 0.028 0.000 2.546 113 F HA 0.413 4.943 4.527 0.006 0.000 0.320 113 F C 1.023 176.822 175.800 -0.001 0.000 1.076 113 F CA -0.679 57.254 58.000 -0.111 0.000 0.928 113 F CB 1.310 40.041 39.000 -0.449 0.000 1.189 113 F HN 0.184 nan 8.300 nan 0.000 0.465 114 S N 1.511 117.332 115.700 0.202 0.000 2.600 114 S HA 0.128 4.601 4.470 0.005 0.000 0.265 114 S C 0.838 175.636 174.600 0.329 0.000 1.325 114 S CA -0.397 57.937 58.200 0.223 0.000 1.002 114 S CB 0.372 63.661 63.200 0.149 0.000 0.921 114 S HN 0.597 nan 8.310 nan 0.000 0.554 115 F N 1.112 121.198 119.950 0.227 0.000 2.171 115 F HA -0.023 4.507 4.527 0.006 0.000 0.300 115 F C 2.388 178.312 175.800 0.206 0.000 1.090 115 F CA 1.925 60.082 58.000 0.262 0.000 1.293 115 F CB -0.596 38.499 39.000 0.160 0.000 1.013 115 F HN 0.950 nan 8.300 nan 0.000 0.486 116 E N 0.149 120.376 120.200 0.047 0.000 2.085 116 E HA -0.250 4.103 4.350 0.005 0.000 0.194 116 E C 2.006 178.550 176.600 -0.093 0.000 0.994 116 E CA 1.709 58.065 56.400 -0.074 0.000 0.801 116 E CB -0.206 29.507 29.700 0.022 0.000 0.743 116 E HN 0.607 nan 8.360 nan 0.000 0.453 117 E N -0.606 119.563 120.200 -0.051 0.000 2.150 117 E HA -0.178 4.175 4.350 0.005 0.000 0.193 117 E C 2.168 178.651 176.600 -0.195 0.000 0.985 117 E CA 0.759 57.083 56.400 -0.126 0.000 0.814 117 E CB -0.088 29.542 29.700 -0.117 0.000 0.752 117 E HN 0.421 nan 8.360 nan 0.000 0.466 118 H N -0.114 118.911 119.070 -0.076 0.000 2.357 118 H HA -0.071 4.488 4.556 0.005 0.000 0.301 118 H C 2.361 177.710 175.328 0.034 0.000 1.082 118 H CA 1.085 57.117 56.048 -0.027 0.000 1.342 118 H CB -0.319 29.508 29.762 0.108 0.000 1.389 118 H HN 0.269 nan 8.280 nan 0.000 0.511 119 C N 0.912 120.173 119.300 -0.066 0.000 2.432 119 C HA -0.119 4.344 4.460 0.005 0.000 0.277 119 C C 2.448 177.456 174.990 0.029 0.000 1.249 119 C CA 0.847 59.820 59.018 -0.074 0.000 1.725 119 C CB -0.545 27.009 27.740 -0.309 0.000 2.028 119 C HN 0.552 nan 8.230 nan 0.000 0.477 120 D N -0.792 119.593 120.400 -0.026 0.000 2.178 120 D HA -0.126 4.518 4.640 0.005 0.000 0.201 120 D C 1.739 178.027 176.300 -0.020 0.000 0.980 120 D CA 1.380 55.364 54.000 -0.026 0.000 0.842 120 D CB -0.592 40.177 40.800 -0.051 0.000 0.948 120 D HN 0.660 nan 8.370 nan 0.000 0.472 121 H N -0.409 118.571 119.070 -0.150 0.000 2.290 121 H HA -0.172 4.387 4.556 0.006 0.000 0.298 121 H C 1.725 176.924 175.328 -0.214 0.000 1.087 121 H CA 1.749 57.651 56.048 -0.244 0.000 1.291 121 H CB -0.339 29.200 29.762 -0.372 0.000 1.369 121 H HN 0.118 nan 8.280 nan 0.000 0.492 122 Y N 0.557 120.860 120.300 0.005 0.000 2.181 122 Y HA -0.141 4.412 4.550 0.005 0.000 0.288 122 Y C 2.791 178.645 175.900 -0.077 0.000 1.146 122 Y CA 1.607 59.684 58.100 -0.040 0.000 1.164 122 Y CB -0.209 38.270 38.460 0.033 0.000 0.982 122 Y HN 0.160 nan 8.280 nan 0.000 0.515 123 R N -0.406 120.142 120.500 0.080 0.000 2.081 123 R HA -0.169 4.175 4.340 0.005 0.000 0.235 123 R C 2.504 178.782 176.300 -0.036 0.000 1.131 123 R CA 1.223 57.335 56.100 0.020 0.000 0.960 123 R CB -0.683 29.620 30.300 0.005 0.000 0.856 123 R HN 0.326 nan 8.270 nan 0.000 0.436 124 A N 1.203 123.972 122.820 -0.085 0.000 1.933 124 A HA -0.122 4.201 4.320 0.005 0.000 0.218 124 A C 2.150 179.649 177.584 -0.142 0.000 1.175 124 A CA 1.189 53.156 52.037 -0.116 0.000 0.628 124 A CB -0.427 18.485 19.000 -0.147 0.000 0.814 124 A HN 0.182 nan 8.150 nan 0.000 0.444 125 I N -0.499 119.952 120.570 -0.198 0.000 2.252 125 I HA -0.211 3.962 4.170 0.005 0.000 0.245 125 I C 2.222 178.282 176.117 -0.095 0.000 1.102 125 I CA 1.081 62.268 61.300 -0.189 0.000 1.385 125 I CB -0.324 37.517 38.000 -0.264 0.000 1.064 125 I HN 0.270 nan 8.210 nan 0.000 0.414 126 I N 0.896 121.440 120.570 -0.043 0.000 2.264 126 I HA -0.323 3.850 4.170 0.005 0.000 0.248 126 I C 2.196 178.297 176.117 -0.027 0.000 1.111 126 I CA 1.618 62.911 61.300 -0.010 0.000 1.382 126 I CB -0.381 37.632 38.000 0.021 0.000 1.060 126 I HN 0.278 nan 8.210 nan 0.000 0.418 127 D N 0.407 120.783 120.400 -0.039 0.000 2.097 127 D HA -0.159 4.484 4.640 0.005 0.000 0.195 127 D C 2.205 178.476 176.300 -0.048 0.000 0.989 127 D CA 1.439 55.415 54.000 -0.039 0.000 0.827 127 D CB 0.125 40.899 40.800 -0.044 0.000 0.966 127 D HN 0.084 nan 8.370 nan 0.000 0.456 128 S N -0.573 115.086 115.700 -0.067 0.000 2.453 128 S HA 0.013 4.486 4.470 0.005 0.000 0.231 128 S C 1.887 176.443 174.600 -0.073 0.000 1.005 128 S CA 0.675 58.830 58.200 -0.075 0.000 0.949 128 S CB -0.123 63.019 63.200 -0.097 0.000 0.774 128 S HN 0.438 nan 8.310 nan 0.000 0.510 129 A N 1.210 123.992 122.820 -0.064 0.000 2.216 129 A HA 0.040 4.364 4.320 0.005 0.000 0.214 129 A C 0.846 178.409 177.584 -0.036 0.000 1.160 129 A CA 0.756 52.761 52.037 -0.053 0.000 0.725 129 A CB -0.587 18.392 19.000 -0.035 0.000 0.784 129 A HN 0.412 nan 8.150 nan 0.000 0.472 130 D N -2.595 117.784 120.400 -0.034 0.000 2.720 130 D HA -0.111 4.532 4.640 0.005 0.000 0.229 130 D C 1.011 177.304 176.300 -0.011 0.000 1.198 130 D CA 1.933 55.918 54.000 -0.024 0.000 0.639 130 D CB -1.337 39.445 40.800 -0.031 0.000 1.003 130 D HN 1.191 nan 8.370 nan 0.000 0.411 131 G N -1.123 107.675 108.800 -0.004 0.000 2.307 131 G HA2 -0.246 3.718 3.960 0.005 0.000 0.210 131 G HA3 -0.246 3.718 3.960 0.005 0.000 0.210 131 G C 0.433 175.342 174.900 0.016 0.000 1.005 131 G CA -0.081 45.023 45.100 0.006 0.000 0.634 131 G HN 0.515 nan 8.290 nan 0.000 0.496 132 L N 3.754 124.987 121.223 0.018 0.000 2.410 132 L HA 0.324 4.667 4.340 0.005 0.000 0.273 132 L C -1.264 175.628 176.870 0.038 0.000 1.152 132 L CA -1.545 53.316 54.840 0.035 0.000 0.855 132 L CB 0.311 42.394 42.059 0.040 0.000 1.129 132 L HN 0.123 nan 8.230 nan 0.000 0.463 133 P HA 0.033 nan 4.420 nan 0.000 0.269 133 P C -0.681 176.660 177.300 0.069 0.000 1.215 133 P CA -0.491 62.641 63.100 0.053 0.000 0.780 133 P CB 0.991 32.726 31.700 0.058 0.000 0.898 134 M N 3.256 122.898 119.600 0.070 0.000 2.264 134 M HA 0.299 4.782 4.480 0.005 0.000 0.352 134 M C -1.374 174.996 176.300 0.116 0.000 1.173 134 M CA -0.476 54.883 55.300 0.098 0.000 1.075 134 M CB 0.963 33.628 32.600 0.108 0.000 1.621 134 M HN 0.017 nan 8.290 nan 0.000 0.457 135 V N 6.288 126.306 119.914 0.172 0.000 2.293 135 V HA 0.343 4.466 4.120 0.005 0.000 0.275 135 V C -0.347 175.888 176.094 0.235 0.000 1.021 135 V CA -0.911 61.513 62.300 0.206 0.000 0.815 135 V CB 0.880 32.874 31.823 0.286 0.000 1.025 135 V HN 0.754 nan 8.190 nan 0.000 0.448 136 V N 5.222 125.214 119.914 0.129 0.000 2.673 136 V HA 0.049 4.172 4.120 0.005 0.000 0.303 136 V C -0.258 176.011 176.094 0.290 0.000 1.046 136 V CA 0.114 62.472 62.300 0.097 0.000 1.126 136 V CB 0.535 32.260 31.823 -0.165 0.000 0.934 136 V HN 0.715 nan 8.190 nan 0.000 0.487 137 Y N 5.721 126.173 120.300 0.253 0.000 2.376 137 Y HA 0.356 4.909 4.550 0.005 0.000 0.326 137 Y C 0.038 176.049 175.900 0.186 0.000 0.970 137 Y CA -1.788 56.450 58.100 0.231 0.000 1.248 137 Y CB 1.078 39.748 38.460 0.351 0.000 1.117 137 Y HN 0.752 nan 8.280 nan 0.000 0.476 138 N N 7.225 126.115 118.700 0.316 0.000 2.457 138 N HA 0.369 5.112 4.740 0.005 0.000 0.250 138 N C -1.256 174.254 175.510 0.000 0.000 0.982 138 N CA -0.136 52.974 53.050 0.099 0.000 0.941 138 N CB 0.594 39.135 38.487 0.090 0.000 1.120 138 N HN 0.795 nan 8.380 nan 0.000 0.505 139 I N 6.608 127.088 120.570 -0.150 0.000 2.854 139 I HA 0.307 4.480 4.170 0.005 0.000 0.280 139 I C -1.913 174.141 176.117 -0.105 0.000 1.482 139 I CA -1.973 59.223 61.300 -0.173 0.000 0.884 139 I CB 1.360 39.123 38.000 -0.395 0.000 1.600 139 I HN 0.441 nan 8.210 nan 0.000 0.585 140 P HA -0.232 nan 4.420 nan 0.000 0.216 140 P C 1.409 178.707 177.300 -0.003 0.000 1.150 140 P CA 1.864 64.960 63.100 -0.007 0.000 0.843 140 P CB 0.221 31.934 31.700 0.020 0.000 0.787 141 A N -0.092 122.748 122.820 0.033 0.000 1.908 141 A HA -0.140 4.183 4.320 0.005 0.000 0.218 141 A C 2.423 179.998 177.584 -0.014 0.000 1.181 141 A CA 1.604 53.666 52.037 0.042 0.000 0.627 141 A CB -1.342 17.740 19.000 0.137 0.000 0.818 141 A HN 0.187 nan 8.150 nan 0.000 0.445 142 L N -0.668 120.519 121.223 -0.060 0.000 2.316 142 L HA -0.024 4.319 4.340 0.005 0.000 0.207 142 L C 2.870 179.597 176.870 -0.238 0.000 1.070 142 L CA 1.147 55.905 54.840 -0.137 0.000 0.820 142 L CB -0.386 41.588 42.059 -0.142 0.000 0.992 142 L HN 0.549 nan 8.230 nan 0.000 0.466 143 S N -0.249 115.324 115.700 -0.211 0.000 2.414 143 S HA 0.016 4.489 4.470 0.005 0.000 0.227 143 S C 1.713 176.294 174.600 -0.030 0.000 1.022 143 S CA 0.812 58.913 58.200 -0.165 0.000 0.958 143 S CB 0.065 63.234 63.200 -0.052 0.000 0.797 143 S HN 0.520 nan 8.310 nan 0.000 0.493 144 G N 0.186 108.968 108.800 -0.030 0.000 2.179 144 G HA2 -0.223 3.740 3.960 0.005 0.000 0.260 144 G HA3 -0.223 3.740 3.960 0.005 0.000 0.260 144 G C 0.021 174.936 174.900 0.025 0.000 0.977 144 G CA 0.109 45.205 45.100 -0.006 0.000 0.641 144 G HN 0.830 nan 8.290 nan 0.000 0.533 145 V N 1.994 121.932 119.914 0.041 0.000 2.364 145 V HA 0.476 4.599 4.120 0.005 0.000 0.272 145 V C 0.588 176.693 176.094 0.017 0.000 1.036 145 V CA 0.028 62.359 62.300 0.052 0.000 0.880 145 V CB 1.350 33.209 31.823 0.061 0.000 0.991 145 V HN 0.514 nan 8.190 nan 0.000 0.460 146 K N 6.285 126.695 120.400 0.017 0.000 2.334 146 K HA 0.679 5.002 4.320 0.005 0.000 0.265 146 K C -1.098 175.496 176.600 -0.010 0.000 1.039 146 K CA -0.570 55.719 56.287 0.004 0.000 0.920 146 K CB 1.157 33.659 32.500 0.005 0.000 1.160 146 K HN 0.481 nan 8.250 nan 0.000 0.451 147 L N 2.732 123.941 121.223 -0.023 0.000 2.343 147 L HA 0.337 4.680 4.340 0.005 0.000 0.275 147 L C 0.780 177.605 176.870 -0.075 0.000 1.056 147 L CA -0.803 54.004 54.840 -0.056 0.000 0.804 147 L CB 1.692 43.730 42.059 -0.036 0.000 1.203 147 L HN 0.801 nan 8.230 nan 0.000 0.440 148 T N -1.349 113.127 114.554 -0.129 0.000 2.847 148 T HA 0.205 4.558 4.350 0.005 0.000 0.279 148 T C 0.858 175.488 174.700 -0.117 0.000 0.984 148 T CA -0.751 61.279 62.100 -0.118 0.000 0.988 148 T CB 1.251 70.036 68.868 -0.137 0.000 1.040 148 T HN 0.461 nan 8.240 nan 0.000 0.528 149 L N 0.587 121.750 121.223 -0.100 0.000 2.042 149 L HA -0.023 4.321 4.340 0.005 0.000 0.210 149 L C 1.900 178.728 176.870 -0.071 0.000 1.076 149 L CA 1.993 56.783 54.840 -0.084 0.000 0.749 149 L CB -1.189 40.806 42.059 -0.106 0.000 0.893 149 L HN 0.707 nan 8.230 nan 0.000 0.432 150 D N -0.762 119.580 120.400 -0.096 0.000 2.144 150 D HA -0.197 4.446 4.640 0.005 0.000 0.199 150 D C 2.222 178.444 176.300 -0.131 0.000 0.984 150 D CA 1.314 55.261 54.000 -0.088 0.000 0.834 150 D CB -0.073 40.668 40.800 -0.098 0.000 0.955 150 D HN 0.558 nan 8.370 nan 0.000 0.465 151 Q N -0.144 119.485 119.800 -0.284 0.000 2.119 151 Q HA -0.023 4.320 4.340 0.005 0.000 0.201 151 Q C 2.440 178.401 176.000 -0.065 0.000 0.972 151 Q CA 0.608 56.098 55.803 -0.522 0.000 0.847 151 Q CB 0.104 28.292 28.738 -0.916 0.000 0.903 151 Q HN 0.346 nan 8.270 nan 0.000 0.433 152 I N 1.214 121.757 120.570 -0.045 0.000 2.226 152 I HA -0.271 3.902 4.170 0.005 0.000 0.245 152 I C 1.801 177.937 176.117 0.032 0.000 1.100 152 I CA 0.714 62.022 61.300 0.013 0.000 1.374 152 I CB -0.329 37.668 38.000 -0.005 0.000 1.057 152 I HN 0.230 nan 8.210 nan 0.000 0.413 153 N N 0.480 119.223 118.700 0.070 0.000 2.104 153 N HA -0.146 4.597 4.740 0.005 0.000 0.190 153 N C 1.857 177.439 175.510 0.120 0.000 1.024 153 N CA 1.831 54.979 53.050 0.164 0.000 0.853 153 N CB -0.613 37.987 38.487 0.188 0.000 1.008 153 N HN 0.310 nan 8.380 nan 0.000 0.424 154 T N 2.050 116.691 114.554 0.144 0.000 2.746 154 T HA 0.006 4.359 4.350 0.005 0.000 0.267 154 T C 2.169 176.957 174.700 0.147 0.000 1.039 154 T CA 0.608 62.825 62.100 0.196 0.000 1.142 154 T CB -0.211 68.882 68.868 0.376 0.000 0.866 154 T HN 0.133 nan 8.240 nan 0.000 0.444 155 L N 1.386 122.703 121.223 0.157 0.000 2.017 155 L HA -0.082 4.261 4.340 0.005 0.000 0.208 155 L C 2.732 179.542 176.870 -0.100 0.000 1.073 155 L CA 1.136 55.973 54.840 -0.005 0.000 0.745 155 L CB -0.777 41.251 42.059 -0.052 0.000 0.894 155 L HN 0.258 nan 8.230 nan 0.000 0.432 156 V N -3.824 116.019 119.914 -0.118 0.000 3.141 156 V HA -0.104 4.020 4.120 0.005 0.000 0.265 156 V C 2.063 178.065 176.094 -0.154 0.000 1.126 156 V CA 1.616 63.801 62.300 -0.192 0.000 1.141 156 V CB -1.227 30.384 31.823 -0.353 0.000 0.743 156 V HN 0.596 nan 8.190 nan 0.000 0.492 157 T N -2.151 112.361 114.554 -0.070 0.000 3.086 157 T HA 0.372 4.725 4.350 0.005 0.000 0.250 157 T C 0.573 175.274 174.700 0.003 0.000 1.074 157 T CA -0.252 61.843 62.100 -0.008 0.000 0.988 157 T CB -0.458 68.449 68.868 0.065 0.000 0.988 157 T HN 0.414 nan 8.240 nan 0.000 0.530 158 L N 2.150 123.367 121.223 -0.011 0.000 2.485 158 L HA 0.278 4.621 4.340 0.005 0.000 0.275 158 L C -2.174 174.696 176.870 0.000 0.000 1.207 158 L CA -2.004 52.835 54.840 -0.001 0.000 0.855 158 L CB -0.045 42.009 42.059 -0.008 0.000 1.114 158 L HN -0.020 nan 8.230 nan 0.000 0.485 159 P HA 0.065 nan 4.420 nan 0.000 0.264 159 P C 0.647 177.953 177.300 0.010 0.000 1.193 159 P CA 0.689 63.794 63.100 0.009 0.000 0.763 159 P CB 0.816 32.522 31.700 0.010 0.000 0.810 160 G N 1.349 110.155 108.800 0.010 0.000 2.194 160 G HA2 -0.197 3.766 3.960 0.005 0.000 0.236 160 G HA3 -0.197 3.766 3.960 0.005 0.000 0.236 160 G C 0.012 174.923 174.900 0.019 0.000 0.987 160 G CA -0.280 44.830 45.100 0.016 0.000 0.635 160 G HN 0.522 nan 8.290 nan 0.000 0.520 161 V N 1.211 121.127 119.914 0.005 0.000 2.432 161 V HA 0.627 4.750 4.120 0.005 0.000 0.275 161 V C 1.342 177.431 176.094 -0.008 0.000 1.043 161 V CA 0.855 63.151 62.300 -0.005 0.000 0.925 161 V CB 1.394 33.188 31.823 -0.048 0.000 0.985 161 V HN 0.678 nan 8.190 nan 0.000 0.466 162 G N 3.031 111.838 108.800 0.012 0.000 3.228 162 G HA2 0.664 4.627 3.960 0.005 0.000 0.245 162 G HA3 0.664 4.627 3.960 0.005 0.000 0.245 162 G C 0.124 175.021 174.900 -0.006 0.000 1.051 162 G CA 0.689 45.793 45.100 0.007 0.000 0.809 162 G HN 1.065 nan 8.290 nan 0.000 0.531 163 A N -0.635 122.185 122.820 -0.000 0.000 2.544 163 A HA 0.678 5.001 4.320 0.005 0.000 0.291 163 A C -2.464 175.128 177.584 0.012 0.000 1.055 163 A CA -0.591 51.431 52.037 -0.025 0.000 0.651 163 A CB 1.165 20.183 19.000 0.030 0.000 1.296 163 A HN 0.802 nan 8.150 nan 0.000 0.431 164 L N 0.377 121.596 121.223 -0.006 0.000 2.409 164 L HA 0.660 5.003 4.340 0.005 0.000 0.272 164 L C -0.442 176.513 176.870 0.141 0.000 0.980 164 L CA -0.245 54.625 54.840 0.050 0.000 0.826 164 L CB 1.714 43.763 42.059 -0.017 0.000 1.268 164 L HN 0.704 nan 8.230 nan 0.000 0.407 165 K N 3.702 124.215 120.400 0.187 0.000 2.264 165 K HA 0.330 4.653 4.320 0.005 0.000 0.277 165 K C -0.731 175.953 176.600 0.140 0.000 1.067 165 K CA -0.453 55.913 56.287 0.133 0.000 0.900 165 K CB 0.888 33.263 32.500 -0.207 0.000 1.124 165 K HN 0.713 nan 8.250 nan 0.000 0.469 166 Q N 3.215 123.074 119.800 0.098 0.000 2.509 166 Q HA 0.144 4.487 4.340 0.005 0.000 0.230 166 Q C -1.193 174.821 176.000 0.024 0.000 1.089 166 Q CA -0.114 55.735 55.803 0.076 0.000 0.901 166 Q CB 0.925 29.700 28.738 0.061 0.000 1.208 166 Q HN 0.449 nan 8.270 nan 0.000 0.529 167 T N 2.434 116.985 114.554 -0.004 0.000 3.766 167 T HA 0.368 4.721 4.350 0.005 0.000 0.327 167 T C -0.824 173.778 174.700 -0.164 0.000 1.595 167 T CA -0.151 61.791 62.100 -0.263 0.000 1.204 167 T CB -0.146 68.552 68.868 -0.283 0.000 1.245 167 T HN 0.422 nan 8.240 nan 0.000 0.875 168 S N 0.588 116.331 115.700 0.071 0.000 2.540 168 S HA 0.606 5.079 4.470 0.005 0.000 0.275 168 S C 1.027 175.845 174.600 0.363 0.000 1.123 168 S CA -0.574 57.788 58.200 0.270 0.000 0.907 168 S CB 1.517 64.800 63.200 0.138 0.000 1.081 168 S HN 0.467 nan 8.310 nan 0.000 0.476 169 G N 1.497 110.488 108.800 0.318 0.000 3.141 169 G HA2 0.117 4.080 3.960 0.005 0.000 0.218 169 G HA3 0.117 4.080 3.960 0.005 0.000 0.218 169 G C 0.080 175.050 174.900 0.117 0.000 1.170 169 G CA -0.132 45.074 45.100 0.177 0.000 0.769 169 G HN 0.688 nan 8.290 nan 0.000 0.546 170 D N 1.089 121.561 120.400 0.120 0.000 2.402 170 D HA 0.135 4.778 4.640 0.005 0.000 0.235 170 D C 1.396 177.761 176.300 0.108 0.000 1.226 170 D CA -0.300 53.762 54.000 0.103 0.000 0.918 170 D CB 0.477 41.328 40.800 0.085 0.000 1.043 170 D HN 0.079 nan 8.370 nan 0.000 0.506 171 L N 3.640 124.932 121.223 0.115 0.000 2.599 171 L HA -0.073 4.270 4.340 0.005 0.000 0.230 171 L C 1.539 178.505 176.870 0.160 0.000 1.141 171 L CA 0.074 54.980 54.840 0.110 0.000 0.877 171 L CB -0.291 41.819 42.059 0.084 0.000 1.009 171 L HN 0.444 nan 8.230 nan 0.000 0.447 172 Y N 1.233 121.545 120.300 0.020 0.000 2.206 172 Y HA -0.209 4.344 4.550 0.005 0.000 0.292 172 Y C 2.558 178.467 175.900 0.015 0.000 1.123 172 Y CA 1.482 59.590 58.100 0.013 0.000 1.142 172 Y CB -0.398 38.068 38.460 0.010 0.000 1.006 172 Y HN 0.177 nan 8.280 nan 0.000 0.518 173 Q N -0.464 119.315 119.800 -0.036 0.000 2.124 173 Q HA -0.235 4.109 4.340 0.005 0.000 0.202 173 Q C 2.268 178.242 176.000 -0.043 0.000 0.977 173 Q CA 1.919 57.637 55.803 -0.141 0.000 0.850 173 Q CB -0.186 28.503 28.738 -0.082 0.000 0.901 173 Q HN 0.520 nan 8.270 nan 0.000 0.429 174 M N 0.804 120.417 119.600 0.022 0.000 2.080 174 M HA -0.199 4.284 4.480 0.005 0.000 0.260 174 M C 1.907 178.223 176.300 0.027 0.000 1.068 174 M CA 1.762 57.081 55.300 0.031 0.000 1.109 174 M CB -0.265 32.363 32.600 0.048 0.000 1.342 174 M HN 0.188 nan 8.290 nan 0.000 0.405 175 E N -0.167 120.062 120.200 0.049 0.000 2.072 175 E HA -0.227 4.126 4.350 0.005 0.000 0.191 175 E C 1.912 178.528 176.600 0.025 0.000 0.985 175 E CA 1.631 58.063 56.400 0.054 0.000 0.801 175 E CB -0.254 29.510 29.700 0.108 0.000 0.750 175 E HN 0.737 nan 8.360 nan 0.000 0.452 176 Q N 0.031 119.820 119.800 -0.019 0.000 2.124 176 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 176 Q C 2.457 178.435 176.000 -0.036 0.000 0.977 176 Q CA 1.440 57.201 55.803 -0.069 0.000 0.850 176 Q CB -0.082 28.533 28.738 -0.206 0.000 0.901 176 Q HN 0.361 nan 8.270 nan 0.000 0.429 177 I N 0.303 120.872 120.570 -0.001 0.000 2.252 177 I HA -0.259 3.914 4.170 0.005 0.000 0.245 177 I C 2.511 178.689 176.117 0.102 0.000 1.102 177 I CA 0.897 62.247 61.300 0.084 0.000 1.385 177 I CB -0.141 37.901 38.000 0.071 0.000 1.064 177 I HN 0.094 nan 8.210 nan 0.000 0.414 178 R N 1.554 122.081 120.500 0.044 0.000 2.092 178 R HA -0.177 4.166 4.340 0.005 0.000 0.231 178 R C 2.262 178.566 176.300 0.005 0.000 1.119 178 R CA 1.603 57.722 56.100 0.032 0.000 0.970 178 R CB -0.547 29.760 30.300 0.013 0.000 0.864 178 R HN 0.186 nan 8.270 nan 0.000 0.440 179 R N -0.003 120.489 120.500 -0.014 0.000 2.081 179 R HA -0.135 4.208 4.340 0.005 0.000 0.235 179 R C 1.970 178.212 176.300 -0.097 0.000 1.131 179 R CA 1.949 58.026 56.100 -0.038 0.000 0.960 179 R CB -0.303 29.982 30.300 -0.026 0.000 0.856 179 R HN 0.297 nan 8.270 nan 0.000 0.436 180 E N -0.363 119.734 120.200 -0.172 0.000 2.208 180 E HA -0.106 4.247 4.350 0.005 0.000 0.193 180 E C -0.330 175.901 176.600 -0.616 0.000 0.988 180 E CA 1.022 57.182 56.400 -0.400 0.000 0.828 180 E CB 0.291 29.681 29.700 -0.516 0.000 0.763 180 E HN 0.453 nan 8.360 nan 0.000 0.478 181 H N -0.748 118.310 119.070 -0.019 0.000 2.541 181 H HA 0.206 4.766 4.556 0.006 0.000 0.246 181 H C -2.079 173.236 175.328 -0.023 0.000 1.341 181 H CA -1.905 54.131 56.048 -0.020 0.000 1.469 181 H CB 1.312 31.059 29.762 -0.024 0.000 1.472 181 H HN 0.107 nan 8.280 nan 0.000 0.503 182 P HA -0.151 nan 4.420 nan 0.000 0.216 182 P C 0.793 178.106 177.300 0.021 0.000 1.150 182 P CA 1.354 64.466 63.100 0.019 0.000 0.843 182 P CB 0.479 32.181 31.700 0.003 0.000 0.787 183 D N -1.678 118.741 120.400 0.032 0.000 2.363 183 D HA 0.082 4.725 4.640 0.005 0.000 0.214 183 D C 0.542 176.842 176.300 -0.000 0.000 1.093 183 D CA -0.204 53.804 54.000 0.013 0.000 0.837 183 D CB 0.016 40.824 40.800 0.014 0.000 0.948 183 D HN 0.132 nan 8.370 nan 0.000 0.507 184 L N 1.748 122.978 121.223 0.011 0.000 2.410 184 L HA 0.061 4.404 4.340 0.005 0.000 0.273 184 L C -0.235 176.580 176.870 -0.092 0.000 1.152 184 L CA -0.128 54.689 54.840 -0.037 0.000 0.855 184 L CB 1.077 43.115 42.059 -0.035 0.000 1.129 184 L HN -0.293 nan 8.230 nan 0.000 0.463 185 V N 6.848 126.676 119.914 -0.144 0.000 2.439 185 V HA 0.144 4.267 4.120 0.005 0.000 0.271 185 V C -0.006 175.871 176.094 -0.362 0.000 1.040 185 V CA -0.162 61.975 62.300 -0.271 0.000 1.002 185 V CB 0.748 32.387 31.823 -0.308 0.000 1.000 185 V HN 0.601 nan 8.190 nan 0.000 0.477 186 L N 7.802 128.814 121.223 -0.351 0.000 2.377 186 L HA 0.527 4.871 4.340 0.005 0.000 0.270 186 L C -0.964 175.774 176.870 -0.219 0.000 0.991 186 L CA -0.283 54.411 54.840 -0.244 0.000 0.851 186 L CB 1.080 43.076 42.059 -0.105 0.000 1.218 186 L HN 0.506 nan 8.230 nan 0.000 0.420 187 Y N 2.929 123.223 120.300 -0.010 0.000 2.336 187 Y HA 0.321 4.874 4.550 0.005 0.000 0.335 187 Y C 0.778 176.674 175.900 -0.006 0.000 1.046 187 Y CA -0.358 57.738 58.100 -0.007 0.000 1.198 187 Y CB 0.560 38.979 38.460 -0.068 0.000 1.182 187 Y HN 0.653 nan 8.280 nan 0.000 0.502 188 N N 1.423 120.243 118.700 0.200 0.000 2.475 188 N HA 0.185 4.929 4.740 0.005 0.000 0.267 188 N C 0.964 176.551 175.510 0.129 0.000 1.169 188 N CA 0.415 53.557 53.050 0.154 0.000 0.947 188 N CB 0.869 39.459 38.487 0.172 0.000 1.061 188 N HN 0.878 nan 8.380 nan 0.000 0.466 189 G N 2.029 110.843 108.800 0.023 0.000 2.796 189 G HA2 -0.020 3.943 3.960 0.005 0.000 0.210 189 G HA3 -0.020 3.943 3.960 0.005 0.000 0.210 189 G C -0.478 174.312 174.900 -0.183 0.000 1.146 189 G CA 0.151 45.167 45.100 -0.141 0.000 0.779 189 G HN 0.531 nan 8.290 nan 0.000 0.535 190 Y N 2.054 122.407 120.300 0.088 0.000 2.434 190 Y HA 0.292 4.846 4.550 0.006 0.000 0.341 190 Y C 0.673 176.657 175.900 0.140 0.000 0.965 190 Y CA -1.792 56.360 58.100 0.086 0.000 1.205 190 Y CB 1.323 39.834 38.460 0.084 0.000 1.121 190 Y HN -0.001 nan 8.280 nan 0.000 0.507 191 D N 0.946 121.500 120.400 0.256 0.000 2.158 191 D HA -0.229 4.414 4.640 0.005 0.000 0.197 191 D C 1.750 178.268 176.300 0.363 0.000 0.995 191 D CA 1.581 55.734 54.000 0.256 0.000 0.846 191 D CB 0.067 40.951 40.800 0.140 0.000 0.941 191 D HN 0.688 nan 8.370 nan 0.000 0.456 192 E N 1.111 121.475 120.200 0.274 0.000 2.472 192 E HA -0.143 4.210 4.350 0.005 0.000 0.200 192 E C 1.690 178.408 176.600 0.196 0.000 1.046 192 E CA 0.529 57.052 56.400 0.204 0.000 0.871 192 E CB -0.472 29.294 29.700 0.111 0.000 0.806 192 E HN 0.571 nan 8.360 nan 0.000 0.533 193 I N -4.578 116.143 120.570 0.252 0.000 3.994 193 I HA 0.293 4.466 4.170 0.005 0.000 0.323 193 I C 1.255 177.522 176.117 0.249 0.000 1.501 193 I CA -0.762 60.660 61.300 0.203 0.000 1.112 193 I CB -0.235 37.856 38.000 0.152 0.000 1.254 193 I HN -0.258 nan 8.210 nan 0.000 0.495 194 F N 3.184 123.245 119.950 0.185 0.000 2.045 194 F HA -0.333 4.197 4.527 0.005 0.000 0.297 194 F C 2.527 178.408 175.800 0.136 0.000 1.114 194 F CA 2.690 60.805 58.000 0.191 0.000 1.207 194 F CB -0.270 38.917 39.000 0.313 0.000 0.964 194 F HN 0.246 nan 8.300 nan 0.000 0.486 195 A N -0.736 122.197 122.820 0.189 0.000 1.892 195 A HA -0.228 4.096 4.320 0.005 0.000 0.218 195 A C 2.365 179.931 177.584 -0.031 0.000 1.188 195 A CA 2.390 54.448 52.037 0.036 0.000 0.631 195 A CB -1.398 17.663 19.000 0.102 0.000 0.822 195 A HN 0.470 nan 8.150 nan 0.000 0.447 196 S N -0.596 115.117 115.700 0.022 0.000 2.402 196 S HA -0.028 4.446 4.470 0.005 0.000 0.229 196 S C 2.028 176.623 174.600 -0.009 0.000 1.021 196 S CA 0.999 59.207 58.200 0.013 0.000 0.974 196 S CB -0.571 62.654 63.200 0.041 0.000 0.800 196 S HN 0.793 nan 8.310 nan 0.000 0.484 197 G N 1.666 110.455 108.800 -0.019 0.000 2.418 197 G HA2 -0.109 3.854 3.960 0.005 0.000 0.217 197 G HA3 -0.109 3.854 3.960 0.005 0.000 0.217 197 G C 1.317 176.154 174.900 -0.105 0.000 1.158 197 G CA 0.476 45.556 45.100 -0.033 0.000 0.771 197 G HN 0.427 nan 8.290 nan 0.000 0.545 198 L N -0.398 120.692 121.223 -0.223 0.000 2.056 198 L HA -0.005 4.338 4.340 0.005 0.000 0.207 198 L C 2.688 179.491 176.870 -0.110 0.000 1.078 198 L CA 0.433 55.139 54.840 -0.223 0.000 0.749 198 L CB -0.408 41.446 42.059 -0.343 0.000 0.901 198 L HN 0.212 nan 8.230 nan 0.000 0.433 199 L N 0.331 121.505 121.223 -0.081 0.000 2.083 199 L HA -0.138 4.205 4.340 0.005 0.000 0.209 199 L C 2.548 179.405 176.870 -0.021 0.000 1.083 199 L CA 1.941 56.757 54.840 -0.039 0.000 0.752 199 L CB -0.626 41.419 42.059 -0.022 0.000 0.899 199 L HN 0.145 nan 8.230 nan 0.000 0.433 200 A N -1.686 121.125 122.820 -0.015 0.000 2.066 200 A HA 0.317 4.640 4.320 0.005 0.000 0.218 200 A C 1.888 179.475 177.584 0.005 0.000 1.157 200 A CA 1.238 53.281 52.037 0.009 0.000 0.670 200 A CB -0.506 18.511 19.000 0.028 0.000 0.804 200 A HN 0.680 nan 8.150 nan 0.000 0.453 201 G N -2.929 105.860 108.800 -0.017 0.000 3.246 201 G HA2 0.322 4.285 3.960 0.005 0.000 0.218 201 G HA3 0.322 4.285 3.960 0.005 0.000 0.218 201 G C 0.401 175.281 174.900 -0.034 0.000 0.978 201 G CA 0.078 45.167 45.100 -0.017 0.000 0.825 201 G HN 1.197 nan 8.290 nan 0.000 0.546 202 A N 1.224 124.014 122.820 -0.048 0.000 2.483 202 A HA 0.497 4.820 4.320 0.005 0.000 0.238 202 A C 0.882 178.417 177.584 -0.081 0.000 1.070 202 A CA 1.065 53.065 52.037 -0.062 0.000 0.770 202 A CB 0.251 19.215 19.000 -0.061 0.000 1.008 202 A HN 0.663 nan 8.150 nan 0.000 0.497 203 D N 0.107 120.461 120.400 -0.076 0.000 2.538 203 D HA 0.448 5.091 4.640 0.005 0.000 0.231 203 D C 0.350 176.644 176.300 -0.010 0.000 1.229 203 D CA 0.535 54.501 54.000 -0.057 0.000 0.828 203 D CB -0.052 40.712 40.800 -0.061 0.000 1.035 203 D HN 0.950 nan 8.370 nan 0.000 0.495 204 G N -1.732 107.088 108.800 0.034 0.000 2.336 204 G HA2 0.554 4.517 3.960 0.005 0.000 0.286 204 G HA3 0.554 4.517 3.960 0.005 0.000 0.286 204 G C -1.038 174.093 174.900 0.386 0.000 1.269 204 G CA -0.301 44.932 45.100 0.222 0.000 0.873 204 G HN 0.644 nan 8.290 nan 0.000 0.494 205 G N -1.315 107.831 108.800 0.577 0.000 2.601 205 G HA2 0.627 4.590 3.960 0.005 0.000 0.291 205 G HA3 0.627 4.590 3.960 0.005 0.000 0.291 205 G C -1.874 173.204 174.900 0.296 0.000 1.456 205 G CA -0.574 44.853 45.100 0.545 0.000 0.804 205 G HN 0.852 nan 8.290 nan 0.000 0.499 206 I N 0.599 121.116 120.570 -0.088 0.000 2.499 206 I HA 0.690 4.863 4.170 0.005 0.000 0.288 206 I C 0.272 175.898 176.117 -0.819 0.000 1.048 206 I CA -0.585 60.400 61.300 -0.525 0.000 1.062 206 I CB 2.363 39.890 38.000 -0.789 0.000 1.238 206 I HN 0.828 nan 8.210 nan 0.000 0.426 207 G N 2.094 109.975 108.800 -1.532 0.000 2.718 207 G HA2 0.364 4.327 3.960 0.005 0.000 0.295 207 G HA3 0.364 4.327 3.960 0.005 0.000 0.295 207 G C 0.261 174.597 174.900 -0.939 0.000 1.421 207 G CA -0.130 44.180 45.100 -1.316 0.000 0.902 207 G HN 0.591 nan 8.290 nan 0.000 0.501 208 S N -0.696 114.751 115.700 -0.423 0.000 2.428 208 S HA -0.121 4.352 4.470 0.005 0.000 0.230 208 S C 2.191 176.735 174.600 -0.093 0.000 1.014 208 S CA 1.952 60.036 58.200 -0.193 0.000 0.957 208 S CB -0.436 62.755 63.200 -0.015 0.000 0.784 208 S HN 1.197 nan 8.310 nan 0.000 0.499 209 T N -1.826 112.693 114.554 -0.057 0.000 3.113 209 T HA 0.055 4.408 4.350 0.005 0.000 0.263 209 T C 1.272 176.086 174.700 0.190 0.000 1.143 209 T CA 0.217 62.371 62.100 0.089 0.000 1.090 209 T CB -0.724 68.242 68.868 0.163 0.000 0.922 209 T HN 0.359 nan 8.240 nan 0.000 0.521 210 Y N 2.365 122.574 120.300 -0.151 0.000 2.421 210 Y HA 0.092 4.645 4.550 0.005 0.000 0.292 210 Y C 2.367 178.238 175.900 -0.048 0.000 1.136 210 Y CA -0.610 57.406 58.100 -0.140 0.000 1.255 210 Y CB -1.038 37.289 38.460 -0.222 0.000 0.991 210 Y HN 0.353 nan 8.280 nan 0.000 0.552 211 N N 0.682 119.468 118.700 0.143 0.000 2.223 211 N HA -0.136 4.607 4.740 0.005 0.000 0.185 211 N C 1.688 177.352 175.510 0.257 0.000 1.016 211 N CA 1.899 55.050 53.050 0.168 0.000 0.863 211 N CB -0.131 38.420 38.487 0.108 0.000 0.983 211 N HN 0.554 nan 8.380 nan 0.000 0.429 212 I N -2.532 118.137 120.570 0.165 0.000 4.070 212 I HA 0.249 4.422 4.170 0.005 0.000 0.328 212 I C 1.039 177.107 176.117 -0.082 0.000 1.298 212 I CA 0.158 61.571 61.300 0.188 0.000 1.173 212 I CB 0.228 38.312 38.000 0.140 0.000 1.051 212 I HN -0.092 nan 8.210 nan 0.000 0.409 213 M N -0.529 118.853 119.600 -0.363 0.000 4.919 213 M HA 0.516 4.999 4.480 0.005 0.000 0.591 213 M C 0.772 176.519 176.300 -0.922 0.000 2.207 213 M CA -0.120 54.472 55.300 -1.181 0.000 0.471 213 M CB -0.041 32.076 32.600 -0.805 0.000 1.465 213 M HN -0.063 nan 8.290 nan 0.000 0.636 214 G N 1.655 110.198 108.800 -0.429 0.000 2.450 214 G HA2 -0.235 3.728 3.960 0.005 0.000 0.220 214 G HA3 -0.235 3.728 3.960 0.005 0.000 0.220 214 G C 0.887 175.652 174.900 -0.225 0.000 1.130 214 G CA 1.469 46.448 45.100 -0.202 0.000 0.760 214 G HN 0.959 nan 8.290 nan 0.000 0.557 215 W N 0.813 122.069 121.300 -0.073 0.000 2.421 215 W HA 0.097 4.760 4.660 0.005 0.000 0.270 215 W C 2.239 178.682 176.519 -0.127 0.000 1.233 215 W CA 0.522 57.813 57.345 -0.090 0.000 1.226 215 W CB -0.280 29.133 29.460 -0.078 0.000 1.121 215 W HN 0.042 nan 8.180 nan 0.000 0.579 216 R N -0.516 119.604 120.500 -0.633 0.000 2.073 216 R HA -0.123 4.221 4.340 0.005 0.000 0.229 216 R C 2.080 178.080 176.300 -0.500 0.000 1.120 216 R CA 1.791 57.581 56.100 -0.518 0.000 0.967 216 R CB -0.903 28.939 30.300 -0.764 0.000 0.862 216 R HN 0.268 nan 8.270 nan 0.000 0.436 217 Y N 1.023 121.042 120.300 -0.467 0.000 2.242 217 Y HA -0.142 4.411 4.550 0.005 0.000 0.291 217 Y C 2.609 178.350 175.900 -0.265 0.000 1.137 217 Y CA 0.927 58.654 58.100 -0.621 0.000 1.181 217 Y CB -0.172 37.510 38.460 -1.296 0.000 0.989 217 Y HN -0.015 nan 8.280 nan 0.000 0.527 218 Q N -0.420 119.338 119.800 -0.070 0.000 2.124 218 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 218 Q C 2.567 178.607 176.000 0.065 0.000 0.977 218 Q CA 1.367 57.190 55.803 0.034 0.000 0.850 218 Q CB -0.822 27.943 28.738 0.044 0.000 0.901 218 Q HN 0.612 nan 8.270 nan 0.000 0.429 219 G N 0.750 109.571 108.800 0.034 0.000 2.422 219 G HA2 -0.169 3.794 3.960 0.005 0.000 0.218 219 G HA3 -0.169 3.794 3.960 0.005 0.000 0.218 219 G C 1.540 176.475 174.900 0.059 0.000 1.140 219 G CA 0.289 45.416 45.100 0.046 0.000 0.775 219 G HN 0.270 nan 8.290 nan 0.000 0.545 220 I N 0.350 120.970 120.570 0.084 0.000 2.353 220 I HA -0.116 4.058 4.170 0.005 0.000 0.248 220 I C 2.709 178.928 176.117 0.170 0.000 1.119 220 I CA 0.284 61.675 61.300 0.151 0.000 1.417 220 I CB -0.114 38.061 38.000 0.291 0.000 1.078 220 I HN 0.011 nan 8.210 nan 0.000 0.421 221 V N 1.169 121.218 119.914 0.225 0.000 2.295 221 V HA -0.330 3.793 4.120 0.005 0.000 0.246 221 V C 2.537 178.683 176.094 0.087 0.000 1.049 221 V CA 2.079 64.473 62.300 0.156 0.000 1.024 221 V CB -0.706 31.226 31.823 0.182 0.000 0.648 221 V HN 0.429 nan 8.190 nan 0.000 0.447 222 K N 0.228 120.676 120.400 0.080 0.000 2.057 222 K HA -0.172 4.152 4.320 0.005 0.000 0.207 222 K C 2.212 178.838 176.600 0.043 0.000 1.049 222 K CA 1.551 57.870 56.287 0.054 0.000 0.931 222 K CB -0.354 32.176 32.500 0.050 0.000 0.714 222 K HN 0.406 nan 8.250 nan 0.000 0.440 223 A N 1.492 124.340 122.820 0.047 0.000 1.883 223 A HA -0.147 4.176 4.320 0.005 0.000 0.217 223 A C 2.146 179.747 177.584 0.029 0.000 1.186 223 A CA 1.475 53.533 52.037 0.035 0.000 0.624 223 A CB -0.720 18.302 19.000 0.037 0.000 0.822 223 A HN 0.343 nan 8.150 nan 0.000 0.444 224 L N -0.735 120.507 121.223 0.031 0.000 2.131 224 L HA -0.178 4.165 4.340 0.005 0.000 0.210 224 L C 2.631 179.509 176.870 0.013 0.000 1.092 224 L CA 1.818 56.668 54.840 0.017 0.000 0.759 224 L CB -0.400 41.663 42.059 0.006 0.000 0.903 224 L HN 0.502 nan 8.230 nan 0.000 0.435 225 K N 0.677 121.088 120.400 0.019 0.000 2.148 225 K HA -0.164 4.159 4.320 0.005 0.000 0.204 225 K C 1.489 178.098 176.600 0.014 0.000 1.050 225 K CA 1.275 57.571 56.287 0.016 0.000 0.942 225 K CB 0.144 32.657 32.500 0.022 0.000 0.724 225 K HN 0.339 nan 8.250 nan 0.000 0.446 226 E N -0.864 119.346 120.200 0.016 0.000 2.479 226 E HA 0.064 4.417 4.350 0.005 0.000 0.193 226 E C 0.412 177.019 176.600 0.011 0.000 1.049 226 E CA 0.298 56.706 56.400 0.014 0.000 0.870 226 E CB 0.540 30.249 29.700 0.015 0.000 0.944 226 E HN 0.572 nan 8.360 nan 0.000 0.492 227 G N 2.531 111.337 108.800 0.011 0.000 2.153 227 G HA2 -0.266 3.697 3.960 0.005 0.000 0.252 227 G HA3 -0.266 3.697 3.960 0.005 0.000 0.252 227 G C 0.010 174.916 174.900 0.010 0.000 0.994 227 G CA 0.416 45.522 45.100 0.009 0.000 0.698 227 G HN 0.298 nan 8.290 nan 0.000 0.521 228 D N 0.400 120.808 120.400 0.013 0.000 2.563 228 D HA 0.380 5.023 4.640 0.005 0.000 0.222 228 D C 1.904 178.213 176.300 0.015 0.000 1.145 228 D CA -0.620 53.388 54.000 0.013 0.000 1.001 228 D CB -0.488 40.321 40.800 0.015 0.000 1.049 228 D HN 0.350 nan 8.370 nan 0.000 0.515 229 I N 1.117 121.695 120.570 0.012 0.000 2.208 229 I HA -0.316 3.857 4.170 0.005 0.000 0.245 229 I C 2.263 178.388 176.117 0.014 0.000 1.097 229 I CA 0.817 62.125 61.300 0.013 0.000 1.363 229 I CB -0.026 37.980 38.000 0.010 0.000 1.051 229 I HN 0.309 nan 8.210 nan 0.000 0.413 230 Q N 0.935 120.743 119.800 0.012 0.000 2.061 230 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 230 Q C 2.124 178.132 176.000 0.013 0.000 0.984 230 Q CA 2.638 58.448 55.803 0.011 0.000 0.846 230 Q CB -0.398 28.346 28.738 0.010 0.000 0.902 230 Q HN 0.383 nan 8.270 nan 0.000 0.421 231 T N 0.151 114.714 114.554 0.014 0.000 2.821 231 T HA -0.083 4.270 4.350 0.005 0.000 0.267 231 T C 1.686 176.396 174.700 0.017 0.000 1.046 231 T CA 1.179 63.288 62.100 0.015 0.000 1.139 231 T CB -0.546 68.333 68.868 0.017 0.000 0.871 231 T HN 0.473 nan 8.240 nan 0.000 0.454 232 A N 1.478 124.312 122.820 0.023 0.000 1.877 232 A HA -0.178 4.145 4.320 0.005 0.000 0.216 232 A C 2.284 179.886 177.584 0.030 0.000 1.186 232 A CA 1.532 53.589 52.037 0.033 0.000 0.620 232 A CB -0.629 18.394 19.000 0.038 0.000 0.822 232 A HN 0.541 nan 8.150 nan 0.000 0.443 233 Q N -0.569 119.245 119.800 0.024 0.000 2.079 233 Q HA -0.151 4.192 4.340 0.005 0.000 0.200 233 Q C 1.986 177.993 176.000 0.013 0.000 0.974 233 Q CA 1.290 57.106 55.803 0.022 0.000 0.840 233 Q CB -0.155 28.594 28.738 0.018 0.000 0.898 233 Q HN 0.432 nan 8.270 nan 0.000 0.430 234 K N 0.864 121.269 120.400 0.008 0.000 2.057 234 K HA -0.104 4.219 4.320 0.005 0.000 0.207 234 K C 2.109 178.702 176.600 -0.012 0.000 1.049 234 K CA 0.988 57.276 56.287 0.002 0.000 0.931 234 K CB -0.438 32.065 32.500 0.005 0.000 0.714 234 K HN 0.242 nan 8.250 nan 0.000 0.440 235 L N 0.858 122.068 121.223 -0.021 0.000 2.046 235 L HA -0.212 4.131 4.340 0.005 0.000 0.208 235 L C 2.757 179.569 176.870 -0.096 0.000 1.077 235 L CA 1.158 55.958 54.840 -0.067 0.000 0.747 235 L CB -0.357 41.658 42.059 -0.074 0.000 0.896 235 L HN 0.161 nan 8.230 nan 0.000 0.432 236 Q N -0.298 119.480 119.800 -0.037 0.000 2.119 236 Q HA -0.161 4.182 4.340 0.005 0.000 0.201 236 Q C 2.061 178.057 176.000 -0.006 0.000 0.972 236 Q CA 2.204 58.003 55.803 -0.007 0.000 0.847 236 Q CB -0.266 28.511 28.738 0.064 0.000 0.903 236 Q HN 0.331 nan 8.270 nan 0.000 0.433 237 T N 0.974 115.526 114.554 -0.003 0.000 2.746 237 T HA -0.125 4.228 4.350 0.005 0.000 0.267 237 T C 1.353 176.047 174.700 -0.011 0.000 1.039 237 T CA 1.415 63.516 62.100 0.001 0.000 1.142 237 T CB -0.182 68.688 68.868 0.004 0.000 0.866 237 T HN 0.310 nan 8.240 nan 0.000 0.444 238 E N 0.518 120.701 120.200 -0.030 0.000 2.106 238 E HA -0.065 4.288 4.350 0.005 0.000 0.192 238 E C 2.532 179.098 176.600 -0.056 0.000 0.984 238 E CA 0.566 56.944 56.400 -0.036 0.000 0.806 238 E CB -0.616 29.060 29.700 -0.040 0.000 0.750 238 E HN 0.496 nan 8.360 nan 0.000 0.458 239 C N 1.301 120.542 119.300 -0.099 0.000 2.446 239 C HA -0.069 4.394 4.460 0.005 0.000 0.277 239 C C 2.341 177.330 174.990 -0.001 0.000 1.275 239 C CA 0.537 59.493 59.018 -0.104 0.000 1.727 239 C CB -1.037 26.583 27.740 -0.201 0.000 2.010 239 C HN 0.403 nan 8.230 nan 0.000 0.486 240 N N 0.866 119.574 118.700 0.014 0.000 2.331 240 N HA -0.068 4.675 4.740 0.005 0.000 0.180 240 N C 1.669 177.191 175.510 0.019 0.000 1.019 240 N CA 0.911 53.981 53.050 0.033 0.000 0.881 240 N CB -0.309 38.199 38.487 0.036 0.000 0.972 240 N HN 0.558 nan 8.380 nan 0.000 0.435 241 K N 0.089 120.495 120.400 0.010 0.000 2.097 241 K HA -0.012 4.311 4.320 0.005 0.000 0.206 241 K C 1.739 178.346 176.600 0.011 0.000 1.049 241 K CA 0.750 57.043 56.287 0.010 0.000 0.933 241 K CB -0.030 32.476 32.500 0.010 0.000 0.717 241 K HN -0.014 nan 8.250 nan 0.000 0.442 242 V N 1.554 121.475 119.914 0.011 0.000 2.323 242 V HA -0.203 3.920 4.120 0.005 0.000 0.244 242 V C 2.119 178.224 176.094 0.017 0.000 1.041 242 V CA 1.470 63.779 62.300 0.015 0.000 1.025 242 V CB -0.302 31.529 31.823 0.012 0.000 0.656 242 V HN 0.259 nan 8.190 nan 0.000 0.451 243 I N 0.158 120.747 120.570 0.031 0.000 2.286 243 I HA -0.241 3.932 4.170 0.005 0.000 0.248 243 I C 2.272 178.392 176.117 0.005 0.000 1.115 243 I CA 1.514 62.834 61.300 0.034 0.000 1.392 243 I CB -0.497 37.542 38.000 0.065 0.000 1.065 243 I HN 0.313 nan 8.210 nan 0.000 0.418 244 D N 0.755 121.156 120.400 0.002 0.000 2.116 244 D HA -0.211 4.432 4.640 0.005 0.000 0.193 244 D C 1.972 178.250 176.300 -0.038 0.000 0.998 244 D CA 1.267 55.260 54.000 -0.012 0.000 0.836 244 D CB -0.345 40.454 40.800 -0.002 0.000 0.951 244 D HN 0.173 nan 8.370 nan 0.000 0.449 245 L N 0.466 121.667 121.223 -0.037 0.000 2.017 245 L HA -0.099 4.244 4.340 0.005 0.000 0.208 245 L C 2.165 178.957 176.870 -0.131 0.000 1.073 245 L CA 1.450 56.244 54.840 -0.077 0.000 0.745 245 L CB -0.604 41.434 42.059 -0.034 0.000 0.894 245 L HN 0.048 nan 8.230 nan 0.000 0.432 246 L N -0.909 120.269 121.223 -0.076 0.000 2.079 246 L HA -0.247 4.096 4.340 0.005 0.000 0.210 246 L C 2.539 179.344 176.870 -0.108 0.000 1.081 246 L CA 1.447 56.239 54.840 -0.080 0.000 0.752 246 L CB -0.532 41.513 42.059 -0.024 0.000 0.896 246 L HN 0.313 nan 8.230 nan 0.000 0.433 247 I N -0.461 120.056 120.570 -0.088 0.000 2.315 247 I HA -0.265 3.908 4.170 0.005 0.000 0.248 247 I C 2.573 178.618 176.117 -0.119 0.000 1.117 247 I CA 1.209 62.456 61.300 -0.087 0.000 1.404 247 I CB -0.222 37.745 38.000 -0.054 0.000 1.071 247 I HN 0.217 nan 8.210 nan 0.000 0.419 248 K N 0.341 120.642 120.400 -0.165 0.000 2.026 248 K HA -0.172 4.151 4.320 0.005 0.000 0.208 248 K C 2.149 178.502 176.600 -0.412 0.000 1.048 248 K CA 2.116 58.261 56.287 -0.237 0.000 0.929 248 K CB -0.230 32.096 32.500 -0.290 0.000 0.713 248 K HN 0.451 nan 8.250 nan 0.000 0.439 249 T N -2.508 111.731 114.554 -0.524 0.000 3.023 249 T HA 0.124 4.477 4.350 0.005 0.000 0.266 249 T C 0.754 175.360 174.700 -0.156 0.000 1.093 249 T CA 0.470 62.282 62.100 -0.481 0.000 1.129 249 T CB 0.236 68.885 68.868 -0.364 0.000 0.899 249 T HN 0.288 nan 8.240 nan 0.000 0.491 250 G N 0.740 109.458 108.800 -0.137 0.000 3.438 250 G HA2 0.077 4.040 3.960 0.005 0.000 0.684 250 G HA3 0.077 4.040 3.960 0.005 0.000 0.684 250 G C -0.173 174.643 174.900 -0.140 0.000 1.192 250 G CA -0.240 44.800 45.100 -0.100 0.000 1.013 250 G HN 0.357 nan 8.290 nan 0.000 0.530 251 L N 3.175 124.274 121.223 -0.207 0.000 1.956 251 L HA 0.082 4.425 4.340 0.005 0.000 0.216 251 L C 2.769 179.611 176.870 -0.046 0.000 1.073 251 L CA 2.770 57.508 54.840 -0.171 0.000 0.762 251 L CB -0.792 41.120 42.059 -0.245 0.000 0.889 251 L HN 0.660 nan 8.230 nan 0.000 0.433 252 F N 0.713 120.569 119.950 -0.157 0.000 2.102 252 F HA -0.142 4.389 4.527 0.006 0.000 0.298 252 F C 2.686 178.379 175.800 -0.178 0.000 1.105 252 F CA 1.619 59.498 58.000 -0.202 0.000 1.239 252 F CB -1.458 37.336 39.000 -0.343 0.000 0.991 252 F HN 0.260 nan 8.300 nan 0.000 0.474 253 R N 0.373 120.861 120.500 -0.020 0.000 2.148 253 R HA 0.019 4.363 4.340 0.005 0.000 0.227 253 R C 2.359 178.651 176.300 -0.014 0.000 1.103 253 R CA 1.349 57.433 56.100 -0.026 0.000 0.983 253 R CB -1.434 28.850 30.300 -0.026 0.000 0.874 253 R HN 0.293 nan 8.270 nan 0.000 0.451 254 G N 2.000 110.790 108.800 -0.016 0.000 2.404 254 G HA2 -0.158 3.805 3.960 0.005 0.000 0.215 254 G HA3 -0.158 3.805 3.960 0.005 0.000 0.215 254 G C 1.546 176.453 174.900 0.012 0.000 1.174 254 G CA 0.508 45.604 45.100 -0.006 0.000 0.780 254 G HN 0.163 nan 8.290 nan 0.000 0.537 255 L N -0.014 121.223 121.223 0.023 0.000 2.046 255 L HA -0.058 4.285 4.340 0.005 0.000 0.208 255 L C 2.972 179.841 176.870 -0.002 0.000 1.077 255 L CA 1.298 56.155 54.840 0.029 0.000 0.747 255 L CB -0.268 41.821 42.059 0.050 0.000 0.896 255 L HN 0.166 nan 8.230 nan 0.000 0.432 256 K N -0.760 119.627 120.400 -0.021 0.000 2.097 256 K HA -0.126 4.197 4.320 0.005 0.000 0.206 256 K C 2.064 178.619 176.600 -0.076 0.000 1.049 256 K CA 1.712 57.965 56.287 -0.057 0.000 0.933 256 K CB -0.226 32.235 32.500 -0.066 0.000 0.717 256 K HN 0.285 nan 8.250 nan 0.000 0.442 257 T N 0.944 115.450 114.554 -0.081 0.000 2.777 257 T HA -0.095 4.258 4.350 0.005 0.000 0.266 257 T C 2.004 176.598 174.700 -0.177 0.000 1.040 257 T CA 1.054 63.052 62.100 -0.169 0.000 1.141 257 T CB -0.128 68.687 68.868 -0.089 0.000 0.868 257 T HN -0.058 nan 8.240 nan 0.000 0.444 258 V N 1.548 121.457 119.914 -0.008 0.000 2.343 258 V HA -0.112 4.011 4.120 0.005 0.000 0.247 258 V C 2.453 178.557 176.094 0.016 0.000 1.051 258 V CA 1.477 63.827 62.300 0.083 0.000 1.036 258 V CB -0.643 31.238 31.823 0.097 0.000 0.654 258 V HN 0.434 nan 8.190 nan 0.000 0.451 259 L N -0.542 120.654 121.223 -0.046 0.000 2.191 259 L HA -0.189 4.154 4.340 0.005 0.000 0.212 259 L C 2.525 179.316 176.870 -0.132 0.000 1.103 259 L CA 1.636 56.398 54.840 -0.131 0.000 0.769 259 L CB -0.694 41.280 42.059 -0.142 0.000 0.908 259 L HN 0.485 nan 8.230 nan 0.000 0.438 260 H N -0.841 118.096 119.070 -0.223 0.000 2.363 260 H HA -0.176 4.383 4.556 0.005 0.000 0.301 260 H C 1.858 177.086 175.328 -0.166 0.000 1.074 260 H CA 1.691 57.591 56.048 -0.248 0.000 1.354 260 H CB -0.072 29.468 29.762 -0.371 0.000 1.397 260 H HN 0.201 nan 8.280 nan 0.000 0.516 261 Y N -0.231 119.980 120.300 -0.149 0.000 2.509 261 Y HA -0.022 4.531 4.550 0.006 0.000 0.293 261 Y C 1.963 177.773 175.900 -0.150 0.000 1.133 261 Y CA 0.706 58.698 58.100 -0.181 0.000 1.283 261 Y CB -0.354 38.080 38.460 -0.043 0.000 1.001 261 Y HN 0.315 nan 8.280 nan 0.000 0.555 262 M N -0.636 118.950 119.600 -0.022 0.000 2.561 262 M HA -0.000 4.483 4.480 0.005 0.000 0.238 262 M C -0.180 176.041 176.300 -0.132 0.000 1.131 262 M CA 0.584 55.844 55.300 -0.066 0.000 1.046 262 M CB 0.186 32.705 32.600 -0.135 0.000 1.532 262 M HN 0.043 nan 8.290 nan 0.000 0.497 263 D N -0.761 119.543 120.400 -0.159 0.000 2.945 263 D HA -0.148 4.495 4.640 0.005 0.000 0.225 263 D C 0.783 176.998 176.300 -0.142 0.000 1.158 263 D CA 0.438 54.349 54.000 -0.147 0.000 0.805 263 D CB -1.383 39.364 40.800 -0.089 0.000 1.098 263 D HN 0.228 nan 8.370 nan 0.000 0.426 264 V N -0.860 118.930 119.914 -0.207 0.000 2.581 264 V HA 0.011 4.134 4.120 0.005 0.000 0.240 264 V C 1.231 177.247 176.094 -0.129 0.000 1.054 264 V CA 0.669 62.833 62.300 -0.226 0.000 1.076 264 V CB 0.644 32.183 31.823 -0.472 0.000 0.748 264 V HN 0.068 nan 8.190 nan 0.000 0.474 265 V N 0.742 120.598 119.914 -0.097 0.000 2.370 265 V HA 0.275 4.398 4.120 0.005 0.000 0.283 265 V C 1.166 177.313 176.094 0.089 0.000 1.023 265 V CA 0.145 62.423 62.300 -0.036 0.000 0.857 265 V CB 1.306 33.091 31.823 -0.063 0.000 0.985 265 V HN 0.335 nan 8.190 nan 0.000 0.443 266 S N 3.635 119.369 115.700 0.056 0.000 2.356 266 S HA -0.029 4.444 4.470 0.005 0.000 0.223 266 S C 0.596 175.213 174.600 0.029 0.000 1.032 266 S CA 0.981 59.242 58.200 0.102 0.000 1.005 266 S CB 0.117 63.339 63.200 0.038 0.000 0.867 266 S HN 0.543 nan 8.310 nan 0.000 0.449 267 V N 3.339 123.209 119.914 -0.073 0.000 2.483 267 V HA 0.303 4.426 4.120 0.005 0.000 0.297 267 V C -2.157 173.833 176.094 -0.173 0.000 1.027 267 V CA -1.595 60.599 62.300 -0.177 0.000 0.855 267 V CB 1.891 33.674 31.823 -0.067 0.000 0.995 267 V HN 0.140 nan 8.190 nan 0.000 0.424 268 P HA 0.164 nan 4.420 nan 0.000 0.255 268 P C -0.059 177.195 177.300 -0.077 0.000 1.427 268 P CA 0.055 63.048 63.100 -0.179 0.000 0.863 268 P CB 0.246 31.789 31.700 -0.262 0.000 1.444 269 L N -0.310 120.902 121.223 -0.018 0.000 2.399 269 L HA 0.315 4.658 4.340 0.005 0.000 0.266 269 L C 0.811 177.777 176.870 0.160 0.000 1.114 269 L CA -0.627 54.246 54.840 0.055 0.000 0.804 269 L CB 0.798 42.892 42.059 0.058 0.000 1.146 269 L HN -0.003 nan 8.230 nan 0.000 0.451 270 C N 0.937 120.326 119.300 0.148 0.000 2.407 270 C HA 0.478 4.942 4.460 0.005 0.000 0.366 270 C C 0.580 175.689 174.990 0.198 0.000 1.213 270 C CA -0.802 58.342 59.018 0.210 0.000 2.011 270 C CB 1.652 29.391 27.740 -0.003 0.000 2.306 270 C HN 0.739 nan 8.230 nan 0.000 0.527 271 R N 1.279 121.883 120.500 0.174 0.000 2.490 271 R HA 0.227 4.570 4.340 0.005 0.000 0.278 271 R C -0.086 176.311 176.300 0.161 0.000 1.069 271 R CA -0.411 55.683 56.100 -0.010 0.000 1.080 271 R CB 0.528 30.696 30.300 -0.220 0.000 1.030 271 R HN 0.535 nan 8.270 nan 0.000 0.491 272 K N 3.040 123.471 120.400 0.051 0.000 2.414 272 K HA 0.016 4.339 4.320 0.005 0.000 0.272 272 K C -1.369 175.232 176.600 0.002 0.000 0.993 272 K CA -0.964 55.348 56.287 0.042 0.000 0.964 272 K CB 0.391 32.893 32.500 0.003 0.000 0.925 272 K HN 0.493 nan 8.250 nan 0.000 0.487 273 P HA -0.044 nan 4.420 nan 0.000 0.239 273 P C -0.117 177.141 177.300 -0.070 0.000 1.184 273 P CA 0.255 63.301 63.100 -0.089 0.000 0.760 273 P CB 0.141 31.759 31.700 -0.137 0.000 0.884 274 F N 1.444 121.417 119.950 0.038 0.000 2.578 274 F HA 0.314 4.844 4.527 0.005 0.000 0.376 274 F C 1.834 177.656 175.800 0.035 0.000 1.085 274 F CA 0.465 58.493 58.000 0.047 0.000 1.260 274 F CB 0.141 39.193 39.000 0.088 0.000 1.095 274 F HN -0.089 nan 8.300 nan 0.000 0.573 275 G N 3.631 112.570 108.800 0.231 0.000 2.535 275 G HA2 0.601 4.564 3.960 0.005 0.000 0.303 275 G HA3 0.601 4.564 3.960 0.005 0.000 0.303 275 G C -2.582 172.397 174.900 0.132 0.000 1.237 275 G CA -1.271 43.913 45.100 0.140 0.000 0.986 275 G HN 0.420 nan 8.290 nan 0.000 0.494 276 P HA 0.295 nan 4.420 nan 0.000 0.277 276 P C -0.298 177.056 177.300 0.090 0.000 1.271 276 P CA -0.420 62.725 63.100 0.075 0.000 0.795 276 P CB 1.150 32.883 31.700 0.054 0.000 1.101 277 V N 1.350 121.316 119.914 0.087 0.000 2.614 277 V HA 0.023 4.146 4.120 0.005 0.000 0.291 277 V C 0.999 177.183 176.094 0.151 0.000 1.049 277 V CA 0.007 62.386 62.300 0.132 0.000 1.038 277 V CB 0.179 32.080 31.823 0.129 0.000 0.980 277 V HN 0.599 nan 8.190 nan 0.000 0.481 278 D N 3.458 123.987 120.400 0.216 0.000 2.417 278 D HA 0.005 4.648 4.640 0.005 0.000 0.250 278 D C 1.149 177.490 176.300 0.068 0.000 1.166 278 D CA 0.155 54.221 54.000 0.109 0.000 0.881 278 D CB 1.037 41.866 40.800 0.048 0.000 1.164 278 D HN 0.671 nan 8.370 nan 0.000 0.467 279 E N 2.543 122.757 120.200 0.024 0.000 2.267 279 E HA -0.227 4.126 4.350 0.005 0.000 0.197 279 E C 1.746 178.334 176.600 -0.021 0.000 0.998 279 E CA 0.780 57.198 56.400 0.029 0.000 0.830 279 E CB 0.085 29.799 29.700 0.022 0.000 0.751 279 E HN 0.585 nan 8.360 nan 0.000 0.491 280 K N 0.020 120.330 120.400 -0.150 0.000 2.362 280 K HA -0.151 4.172 4.320 0.005 0.000 0.200 280 K C 0.895 177.372 176.600 -0.205 0.000 1.046 280 K CA 1.149 57.298 56.287 -0.230 0.000 0.952 280 K CB -0.063 32.213 32.500 -0.374 0.000 0.753 280 K HN 0.158 nan 8.250 nan 0.000 0.466 281 Y N 1.259 121.588 120.300 0.047 0.000 2.482 281 Y HA 0.221 4.774 4.550 0.005 0.000 0.270 281 Y C 1.766 177.711 175.900 0.075 0.000 1.152 281 Y CA -0.360 57.773 58.100 0.054 0.000 1.292 281 Y CB -0.018 38.475 38.460 0.055 0.000 1.070 281 Y HN -0.089 nan 8.280 nan 0.000 0.528 282 L N 0.276 121.624 121.223 0.208 0.000 2.079 282 L HA -0.156 4.187 4.340 0.005 0.000 0.210 282 L C -0.476 176.459 176.870 0.108 0.000 1.081 282 L CA 1.217 56.175 54.840 0.197 0.000 0.752 282 L CB -1.673 40.492 42.059 0.177 0.000 0.896 282 L HN 0.158 nan 8.230 nan 0.000 0.433 283 P HA -0.168 nan 4.420 nan 0.000 0.215 283 P C 1.332 178.657 177.300 0.043 0.000 1.153 283 P CA 1.312 64.428 63.100 0.026 0.000 0.853 283 P CB 0.079 31.794 31.700 0.025 0.000 0.788 284 E N -0.736 119.519 120.200 0.092 0.000 2.106 284 E HA -0.106 4.247 4.350 0.005 0.000 0.192 284 E C 2.003 178.661 176.600 0.097 0.000 0.984 284 E CA 0.821 57.276 56.400 0.093 0.000 0.806 284 E CB -0.570 29.205 29.700 0.124 0.000 0.750 284 E HN 0.227 nan 8.360 nan 0.000 0.458 285 L N 0.888 122.195 121.223 0.140 0.000 2.093 285 L HA -0.168 4.176 4.340 0.005 0.000 0.208 285 L C 2.369 179.347 176.870 0.180 0.000 1.085 285 L CA 1.135 56.087 54.840 0.186 0.000 0.755 285 L CB -0.247 41.977 42.059 0.275 0.000 0.904 285 L HN 0.026 nan 8.230 nan 0.000 0.435 286 K N 0.060 120.478 120.400 0.030 0.000 2.057 286 K HA -0.119 4.204 4.320 0.005 0.000 0.206 286 K C 2.244 178.806 176.600 -0.063 0.000 1.050 286 K CA 1.318 57.480 56.287 -0.208 0.000 0.935 286 K CB -0.224 32.021 32.500 -0.425 0.000 0.715 286 K HN 0.266 nan 8.250 nan 0.000 0.439 287 A N 1.410 124.220 122.820 -0.018 0.000 1.933 287 A HA -0.151 4.172 4.320 0.005 0.000 0.218 287 A C 2.073 179.681 177.584 0.041 0.000 1.175 287 A CA 1.103 53.144 52.037 0.007 0.000 0.628 287 A CB -0.451 18.558 19.000 0.015 0.000 0.814 287 A HN 0.238 nan 8.150 nan 0.000 0.444 288 L N -0.207 121.055 121.223 0.065 0.000 2.056 288 L HA -0.024 4.319 4.340 0.005 0.000 0.207 288 L C 2.626 179.561 176.870 0.109 0.000 1.078 288 L CA 2.187 57.078 54.840 0.085 0.000 0.749 288 L CB -0.880 41.233 42.059 0.090 0.000 0.901 288 L HN 0.325 nan 8.230 nan 0.000 0.433 289 A N -0.853 122.042 122.820 0.124 0.000 1.902 289 A HA -0.290 4.033 4.320 0.005 0.000 0.217 289 A C 2.277 179.929 177.584 0.112 0.000 1.181 289 A CA 1.828 53.952 52.037 0.145 0.000 0.623 289 A CB -0.770 18.347 19.000 0.194 0.000 0.818 289 A HN 0.609 nan 8.150 nan 0.000 0.443 290 Q N -0.228 119.613 119.800 0.068 0.000 2.050 290 Q HA -0.234 4.109 4.340 0.005 0.000 0.202 290 Q C 2.221 178.259 176.000 0.063 0.000 0.980 290 Q CA 2.393 58.224 55.803 0.046 0.000 0.840 290 Q CB -0.455 28.290 28.738 0.013 0.000 0.898 290 Q HN 0.744 nan 8.270 nan 0.000 0.424 291 Q N -0.414 119.429 119.800 0.072 0.000 2.050 291 Q HA -0.165 4.178 4.340 0.005 0.000 0.202 291 Q C 2.082 178.156 176.000 0.124 0.000 0.980 291 Q CA 1.711 57.563 55.803 0.081 0.000 0.840 291 Q CB -0.171 28.614 28.738 0.078 0.000 0.898 291 Q HN 0.543 nan 8.270 nan 0.000 0.424 292 L N -0.070 121.258 121.223 0.175 0.000 2.141 292 L HA -0.177 4.166 4.340 0.005 0.000 0.209 292 L C 2.627 179.643 176.870 0.243 0.000 1.094 292 L CA 0.843 55.861 54.840 0.297 0.000 0.763 292 L CB -0.306 41.964 42.059 0.351 0.000 0.908 292 L HN 0.350 nan 8.230 nan 0.000 0.437 293 M N -1.097 118.602 119.600 0.164 0.000 2.175 293 M HA -0.167 4.316 4.480 0.005 0.000 0.264 293 M C 2.309 178.624 176.300 0.026 0.000 1.063 293 M CA 1.375 56.738 55.300 0.105 0.000 1.119 293 M CB -0.213 32.442 32.600 0.093 0.000 1.377 293 M HN 0.258 nan 8.290 nan 0.000 0.415 294 Q N 0.035 119.853 119.800 0.030 0.000 2.137 294 Q HA -0.137 4.206 4.340 0.005 0.000 0.198 294 Q C 1.739 177.718 176.000 -0.035 0.000 0.960 294 Q CA 1.280 57.081 55.803 -0.003 0.000 0.847 294 Q CB -0.462 28.283 28.738 0.012 0.000 0.915 294 Q HN 0.615 nan 8.270 nan 0.000 0.448 295 E N 0.537 120.733 120.200 -0.007 0.000 2.058 295 E HA -0.135 4.218 4.350 0.005 0.000 0.194 295 E C 0.739 177.195 176.600 -0.240 0.000 0.997 295 E CA 0.770 57.150 56.400 -0.034 0.000 0.801 295 E CB 0.403 30.184 29.700 0.135 0.000 0.746 295 E HN 0.050 nan 8.360 nan 0.000 0.450 296 R N 0.000 120.240 120.500 -0.434 0.000 2.786 296 R HA 0.000 4.343 4.340 0.005 0.000 0.208 296 R CA 0.000 55.661 56.100 -0.732 0.000 0.921 296 R CB 0.000 29.514 30.300 -1.309 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535