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 1gpw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLAKRIIACL NVKDGRVVKX XNFENLRDSG DPVELGKFYS EIGIDELVFL DATA SEQUENCE DITASVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE SINTAAVENP SLITQIAQTF GSQAVVVAID AKRVDGEFMV FTYSGKKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEILL TSIDRDGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE SGGAGKMEHF LEAFLAGADA ALAASVFHFR EIDVRELKEY LKKHGVNVRL DATA SEQUENCE EGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 L N 3.352 124.561 121.223 -0.024 0.000 2.514 2 L HA 0.552 4.894 4.340 0.003 0.000 0.280 2 L C -0.224 176.619 176.870 -0.044 0.000 1.223 2 L CA 0.970 55.793 54.840 -0.028 0.000 0.864 2 L CB 0.920 42.965 42.059 -0.023 0.000 1.118 2 L HN 0.706 nan 8.230 nan 0.000 0.494 3 A N 5.007 127.796 122.820 -0.051 0.000 2.312 3 A HA 0.565 4.887 4.320 0.003 0.000 0.326 3 A C -0.375 177.144 177.584 -0.108 0.000 1.172 3 A CA -0.877 51.113 52.037 -0.079 0.000 0.821 3 A CB 0.486 19.446 19.000 -0.066 0.000 1.166 3 A HN 0.580 nan 8.150 nan 0.000 0.493 4 K N 1.965 122.243 120.400 -0.203 0.000 2.368 4 K HA 0.198 4.520 4.320 0.003 0.000 0.282 4 K C -0.094 176.394 176.600 -0.187 0.000 1.035 4 K CA 0.295 56.398 56.287 -0.306 0.000 0.973 4 K CB 0.629 32.624 32.500 -0.843 0.000 0.957 4 K HN 0.680 nan 8.250 nan 0.000 0.474 5 R N 1.812 122.304 120.500 -0.012 0.000 2.486 5 R HA 0.439 4.781 4.340 0.003 0.000 0.286 5 R C 0.027 176.464 176.300 0.230 0.000 0.999 5 R CA -0.838 55.307 56.100 0.075 0.000 0.993 5 R CB 0.869 31.202 30.300 0.054 0.000 1.084 5 R HN 0.346 nan 8.270 nan 0.000 0.487 6 I N 4.406 125.091 120.570 0.191 0.000 2.359 6 I HA 0.334 4.505 4.170 0.003 0.000 0.284 6 I C -0.098 176.095 176.117 0.126 0.000 1.018 6 I CA -0.503 60.969 61.300 0.286 0.000 1.173 6 I CB 0.900 39.046 38.000 0.244 0.000 1.326 6 I HN 0.502 nan 8.210 nan 0.000 0.462 7 I N 4.724 125.383 120.570 0.148 0.000 2.493 7 I HA 0.623 4.795 4.170 0.003 0.000 0.298 7 I C 0.382 176.485 176.117 -0.024 0.000 0.998 7 I CA -0.799 60.509 61.300 0.013 0.000 1.137 7 I CB 2.128 40.135 38.000 0.012 0.000 1.310 7 I HN 0.574 nan 8.210 nan 0.000 0.445 8 A N 4.777 127.460 122.820 -0.228 0.000 2.276 8 A HA 0.463 4.785 4.320 0.003 0.000 0.316 8 A C -0.643 176.812 177.584 -0.215 0.000 1.229 8 A CA -0.406 51.432 52.037 -0.331 0.000 0.851 8 A CB 1.002 19.479 19.000 -0.872 0.000 1.165 8 A HN 0.863 nan 8.150 nan 0.000 0.513 9 C N 5.232 124.491 119.300 -0.068 0.000 2.255 9 C HA 0.628 5.090 4.460 0.003 0.000 0.326 9 C C -0.279 174.743 174.990 0.054 0.000 1.258 9 C CA -0.667 58.331 59.018 -0.034 0.000 1.676 9 C CB -1.530 26.221 27.740 0.019 0.000 2.314 9 C HN 0.688 nan 8.230 nan 0.000 0.509 10 L N 7.548 128.778 121.223 0.011 0.000 2.272 10 L HA 0.356 4.698 4.340 0.003 0.000 0.284 10 L C 0.183 177.194 176.870 0.236 0.000 1.045 10 L CA -0.091 54.856 54.840 0.179 0.000 0.842 10 L CB 0.191 42.352 42.059 0.171 0.000 1.224 10 L HN 0.677 nan 8.230 nan 0.000 0.430 11 N N 3.603 122.453 118.700 0.250 0.000 2.400 11 N HA 0.126 4.868 4.740 0.003 0.000 0.267 11 N C 0.094 175.714 175.510 0.184 0.000 1.208 11 N CA 0.064 53.236 53.050 0.203 0.000 0.951 11 N CB 1.685 40.291 38.487 0.198 0.000 1.227 11 N HN 0.447 nan 8.380 nan 0.000 0.488 12 V N 0.441 120.460 119.914 0.175 0.000 3.438 12 V HA 0.708 4.830 4.120 0.003 0.000 0.298 12 V C 0.044 176.193 176.094 0.091 0.000 1.148 12 V CA -0.564 61.815 62.300 0.133 0.000 0.994 12 V CB 1.980 33.882 31.823 0.132 0.000 1.236 12 V HN 0.476 nan 8.190 nan 0.000 0.455 13 K N 0.635 121.073 120.400 0.062 0.000 2.545 13 K HA 0.144 4.466 4.320 0.003 0.000 0.287 13 K C -1.096 175.521 176.600 0.028 0.000 1.074 13 K CA 0.251 56.566 56.287 0.047 0.000 1.048 13 K CB 0.727 33.258 32.500 0.051 0.000 1.384 13 K HN 1.053 nan 8.250 nan 0.000 0.440 14 D N 3.033 123.444 120.400 0.020 0.000 2.723 14 D HA -0.188 4.454 4.640 0.003 0.000 0.236 14 D C 0.580 176.879 176.300 -0.003 0.000 1.138 14 D CA 2.062 56.067 54.000 0.008 0.000 0.676 14 D CB -0.872 39.934 40.800 0.010 0.000 1.069 14 D HN 1.142 nan 8.370 nan 0.000 0.430 15 G N 0.085 108.878 108.800 -0.011 0.000 2.148 15 G HA2 -0.346 3.616 3.960 0.003 0.000 0.254 15 G HA3 -0.346 3.616 3.960 0.003 0.000 0.254 15 G C 0.237 175.124 174.900 -0.022 0.000 0.981 15 G CA 0.656 45.738 45.100 -0.030 0.000 0.670 15 G HN 0.499 nan 8.290 nan 0.000 0.528 16 R N -0.576 119.924 120.500 -0.000 0.000 2.628 16 R HA 0.500 4.842 4.340 0.003 0.000 0.288 16 R C 0.297 176.619 176.300 0.036 0.000 0.980 16 R CA -0.416 55.689 56.100 0.009 0.000 0.891 16 R CB 2.244 32.547 30.300 0.004 0.000 1.188 16 R HN 0.516 nan 8.270 nan 0.000 0.450 17 V N 1.902 121.844 119.914 0.047 0.000 2.055 17 V HA 0.099 4.221 4.120 0.003 0.000 0.248 17 V C 1.396 177.514 176.094 0.040 0.000 1.476 17 V CA -0.312 62.033 62.300 0.076 0.000 1.417 17 V CB -1.405 30.474 31.823 0.095 0.000 1.465 17 V HN 0.797 nan 8.190 nan 0.000 0.502 18 V N -0.000 119.943 119.914 0.049 0.000 0.691 18 V HA -0.268 3.854 4.120 0.003 0.000 0.092 18 V C 0.101 176.201 176.094 0.009 0.000 0.768 18 V CA 1.855 64.180 62.300 0.041 0.000 3.097 18 V CB -1.486 30.383 31.823 0.077 0.000 0.181 18 V HN 1.220 nan 8.190 nan 0.000 0.063 23 F N 0.498 120.390 119.950 -0.098 0.000 3.719 23 F HA 0.410 4.939 4.527 0.003 0.000 0.371 23 F C -0.874 174.835 175.800 -0.151 0.000 1.007 23 F CA -0.683 57.236 58.000 -0.134 0.000 1.585 23 F CB 0.265 39.194 39.000 -0.119 0.000 2.064 23 F HN 0.507 nan 8.300 nan 0.000 0.853 24 E N 2.571 122.660 120.200 -0.185 0.000 2.235 24 E HA 0.722 5.074 4.350 0.003 0.000 0.265 24 E C 1.067 177.517 176.600 -0.249 0.000 0.940 24 E CA 1.442 57.738 56.400 -0.172 0.000 0.819 24 E CB 1.810 31.441 29.700 -0.115 0.000 1.206 24 E HN 2.179 nan 8.360 nan 0.000 0.409 25 N N 1.413 120.006 118.700 -0.177 0.000 2.119 25 N HA -0.354 4.388 4.740 0.003 0.000 0.218 25 N C 1.404 176.788 175.510 -0.210 0.000 0.582 25 N CA 2.511 55.459 53.050 -0.170 0.000 3.971 25 N CB -2.310 36.082 38.487 -0.159 0.000 0.769 25 N HN 0.826 nan 8.380 nan 0.000 0.281 26 L N -2.016 118.993 121.223 -0.355 0.000 2.721 26 L HA 0.156 4.498 4.340 0.003 0.000 0.241 26 L C 1.396 178.149 176.870 -0.195 0.000 1.168 26 L CA 1.564 56.205 54.840 -0.332 0.000 0.866 26 L CB -0.347 41.389 42.059 -0.539 0.000 0.996 26 L HN 0.782 nan 8.230 nan 0.000 0.451 27 R N -0.730 119.674 120.500 -0.159 0.000 3.937 27 R HA -0.286 4.056 4.340 0.003 0.000 0.216 27 R C 0.193 176.429 176.300 -0.107 0.000 0.440 27 R CA 1.761 57.796 56.100 -0.109 0.000 0.927 27 R CB -1.919 28.331 30.300 -0.083 0.000 0.935 27 R HN 0.532 nan 8.270 nan 0.000 0.584 28 D N 1.373 121.718 120.400 -0.092 0.000 2.295 28 D HA 0.301 4.943 4.640 0.003 0.000 0.248 28 D C 0.693 176.937 176.300 -0.093 0.000 1.154 28 D CA 0.625 54.577 54.000 -0.080 0.000 0.857 28 D CB 1.724 42.489 40.800 -0.059 0.000 1.117 28 D HN 0.358 nan 8.370 nan 0.000 0.468 29 S N 2.775 118.419 115.700 -0.093 0.000 2.404 29 S HA -0.100 4.372 4.470 0.003 0.000 0.216 29 S C 2.144 176.706 174.600 -0.064 0.000 1.039 29 S CA 1.475 59.617 58.200 -0.098 0.000 1.062 29 S CB -0.825 62.322 63.200 -0.088 0.000 1.046 29 S HN 0.744 nan 8.310 nan 0.000 0.415 30 G N 0.987 109.760 108.800 -0.045 0.000 2.833 30 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 30 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 30 G C 0.208 175.098 174.900 -0.017 0.000 1.110 30 G CA 0.973 46.059 45.100 -0.023 0.000 0.715 30 G HN 0.567 nan 8.290 nan 0.000 0.598 31 D N -0.078 120.306 120.400 -0.026 0.000 2.380 31 D HA 0.245 4.887 4.640 0.003 0.000 0.230 31 D C -0.483 175.819 176.300 0.003 0.000 1.154 31 D CA -2.454 51.532 54.000 -0.023 0.000 0.859 31 D CB 1.521 42.299 40.800 -0.036 0.000 1.045 31 D HN 0.043 nan 8.370 nan 0.000 0.495 32 P HA -0.159 nan 4.420 nan 0.000 0.218 32 P C 1.358 178.699 177.300 0.068 0.000 1.149 32 P CA 0.556 63.702 63.100 0.077 0.000 0.817 32 P CB 0.414 32.093 31.700 -0.034 0.000 0.785 33 V N 0.161 120.063 119.914 -0.020 0.000 2.626 33 V HA -0.148 3.974 4.120 0.003 0.000 0.252 33 V C 2.572 178.670 176.094 0.007 0.000 1.067 33 V CA 1.903 64.185 62.300 -0.030 0.000 1.081 33 V CB -1.251 30.535 31.823 -0.062 0.000 0.686 33 V HN 0.083 nan 8.190 nan 0.000 0.468 34 E N -0.400 119.803 120.200 0.005 0.000 2.190 34 E HA -0.009 4.343 4.350 0.003 0.000 0.191 34 E C 1.800 178.412 176.600 0.020 0.000 0.978 34 E CA 0.307 56.706 56.400 -0.002 0.000 0.839 34 E CB -0.089 29.587 29.700 -0.040 0.000 0.787 34 E HN 0.408 nan 8.360 nan 0.000 0.473 35 L N -0.341 120.903 121.223 0.035 0.000 2.072 35 L HA 0.097 4.439 4.340 0.003 0.000 0.205 35 L C 2.016 178.973 176.870 0.145 0.000 1.079 35 L CA 2.046 56.907 54.840 0.035 0.000 0.752 35 L CB -0.829 41.283 42.059 0.088 0.000 0.906 35 L HN 0.211 nan 8.230 nan 0.000 0.436 36 G N -0.907 108.028 108.800 0.226 0.000 2.418 36 G HA2 -0.266 3.696 3.960 0.003 0.000 0.217 36 G HA3 -0.266 3.696 3.960 0.003 0.000 0.217 36 G C 1.709 176.696 174.900 0.146 0.000 1.158 36 G CA 0.766 46.015 45.100 0.248 0.000 0.771 36 G HN 0.359 nan 8.290 nan 0.000 0.545 37 K N -0.695 119.763 120.400 0.096 0.000 2.148 37 K HA 0.013 4.335 4.320 0.003 0.000 0.204 37 K C 2.059 178.705 176.600 0.076 0.000 1.050 37 K CA 0.698 57.022 56.287 0.062 0.000 0.942 37 K CB -0.241 32.283 32.500 0.041 0.000 0.724 37 K HN 0.310 nan 8.250 nan 0.000 0.446 38 F N 0.969 120.858 119.950 -0.103 0.000 2.031 38 F HA -0.265 4.264 4.527 0.003 0.000 0.295 38 F C 1.740 177.452 175.800 -0.148 0.000 1.133 38 F CA 1.501 59.390 58.000 -0.184 0.000 1.188 38 F CB -0.793 37.996 39.000 -0.352 0.000 0.974 38 F HN -0.031 nan 8.300 nan 0.000 0.473 39 Y N 0.336 120.478 120.300 -0.264 0.000 2.241 39 Y HA -0.244 4.308 4.550 0.003 0.000 0.286 39 Y C 3.126 178.847 175.900 -0.299 0.000 1.166 39 Y CA 1.627 59.483 58.100 -0.407 0.000 1.203 39 Y CB -1.578 36.736 38.460 -0.243 0.000 0.977 39 Y HN 0.279 nan 8.280 nan 0.000 0.529 40 S N -0.364 115.321 115.700 -0.024 0.000 2.368 40 S HA -0.217 4.255 4.470 0.003 0.000 0.224 40 S C 2.006 176.560 174.600 -0.077 0.000 1.029 40 S CA 1.443 59.621 58.200 -0.037 0.000 0.988 40 S CB -0.285 62.913 63.200 -0.004 0.000 0.838 40 S HN 0.573 nan 8.310 nan 0.000 0.462 41 E N 0.489 120.630 120.200 -0.098 0.000 2.097 41 E HA -0.170 4.182 4.350 0.003 0.000 0.196 41 E C 1.997 178.514 176.600 -0.137 0.000 1.000 41 E CA 1.847 58.189 56.400 -0.097 0.000 0.804 41 E CB -0.340 29.318 29.700 -0.069 0.000 0.740 41 E HN 0.862 nan 8.360 nan 0.000 0.454 42 I N -4.249 116.174 120.570 -0.245 0.000 2.500 42 I HA 0.141 4.313 4.170 0.003 0.000 0.252 42 I C 1.575 177.613 176.117 -0.132 0.000 1.142 42 I CA 1.053 62.225 61.300 -0.213 0.000 1.451 42 I CB 0.221 38.026 38.000 -0.324 0.000 1.093 42 I HN 0.165 nan 8.210 nan 0.000 0.430 43 G N 1.275 110.001 108.800 -0.124 0.000 2.507 43 G HA2 -0.014 3.948 3.960 0.003 0.000 0.205 43 G HA3 -0.014 3.948 3.960 0.003 0.000 0.205 43 G C 0.007 174.851 174.900 -0.094 0.000 0.996 43 G CA -0.577 44.471 45.100 -0.087 0.000 0.776 43 G HN 0.113 nan 8.290 nan 0.000 0.532 44 I N 2.167 122.658 120.570 -0.132 0.000 2.710 44 I HA 0.121 4.292 4.170 0.003 0.000 0.286 44 I C 0.968 177.031 176.117 -0.090 0.000 1.181 44 I CA 0.304 61.506 61.300 -0.163 0.000 1.430 44 I CB 0.777 38.624 38.000 -0.253 0.000 1.367 44 I HN 0.124 nan 8.210 nan 0.000 0.577 45 D N 4.826 125.187 120.400 -0.065 0.000 2.183 45 D HA 0.022 4.663 4.640 0.003 0.000 0.205 45 D C 0.442 176.730 176.300 -0.021 0.000 0.962 45 D CA 1.057 55.039 54.000 -0.030 0.000 0.849 45 D CB 0.716 41.511 40.800 -0.010 0.000 0.978 45 D HN 0.609 nan 8.370 nan 0.000 0.488 46 E N -0.631 119.547 120.200 -0.037 0.000 2.458 46 E HA 0.581 4.933 4.350 0.003 0.000 0.278 46 E C -1.049 175.509 176.600 -0.071 0.000 1.004 46 E CA -0.653 55.735 56.400 -0.020 0.000 0.823 46 E CB 2.562 32.257 29.700 -0.008 0.000 1.396 46 E HN -0.149 nan 8.360 nan 0.000 0.463 47 L N 0.754 121.948 121.223 -0.049 0.000 2.371 47 L HA 0.685 5.027 4.340 0.003 0.000 0.262 47 L C -1.260 175.507 176.870 -0.171 0.000 1.006 47 L CA -1.092 53.634 54.840 -0.190 0.000 0.818 47 L CB 2.239 44.124 42.059 -0.291 0.000 1.354 47 L HN 0.237 nan 8.230 nan 0.000 0.415 48 V N 1.640 121.380 119.914 -0.290 0.000 2.525 48 V HA 0.437 4.559 4.120 0.003 0.000 0.299 48 V C -1.102 174.863 176.094 -0.216 0.000 1.034 48 V CA -0.434 61.779 62.300 -0.145 0.000 0.863 48 V CB 1.805 33.592 31.823 -0.060 0.000 0.999 48 V HN 0.376 nan 8.190 nan 0.000 0.423 49 F N 5.116 125.136 119.950 0.117 0.000 2.388 49 F HA 0.564 5.094 4.527 0.004 0.000 0.358 49 F C -0.174 175.671 175.800 0.074 0.000 1.122 49 F CA -0.773 57.291 58.000 0.108 0.000 1.056 49 F CB 1.481 40.562 39.000 0.135 0.000 1.155 49 F HN 0.135 nan 8.300 nan 0.000 0.461 50 L N 4.405 125.766 121.223 0.229 0.000 2.277 50 L HA 0.262 4.604 4.340 0.003 0.000 0.284 50 L C -0.043 176.911 176.870 0.139 0.000 1.028 50 L CA -0.292 54.636 54.840 0.147 0.000 0.835 50 L CB 0.742 42.863 42.059 0.104 0.000 1.215 50 L HN 0.586 nan 8.230 nan 0.000 0.425 51 D N 4.924 125.390 120.400 0.110 0.000 2.283 51 D HA 0.399 5.041 4.640 0.003 0.000 0.248 51 D C -0.009 176.331 176.300 0.066 0.000 1.072 51 D CA -0.287 53.763 54.000 0.083 0.000 0.929 51 D CB 1.909 42.741 40.800 0.054 0.000 1.182 51 D HN 0.514 nan 8.370 nan 0.000 0.433 52 I N -0.406 120.202 120.570 0.063 0.000 2.889 52 I HA 0.178 4.350 4.170 0.003 0.000 0.300 52 I C -0.024 176.124 176.117 0.052 0.000 1.589 52 I CA -0.779 60.557 61.300 0.061 0.000 0.784 52 I CB 0.735 38.776 38.000 0.069 0.000 2.018 52 I HN -0.008 nan 8.210 nan 0.000 0.601 53 T N 1.309 115.889 114.554 0.043 0.000 2.887 53 T HA 0.296 4.648 4.350 0.003 0.000 0.371 53 T C 1.343 176.067 174.700 0.040 0.000 1.126 53 T CA 0.454 62.576 62.100 0.036 0.000 1.043 53 T CB 0.600 69.483 68.868 0.026 0.000 1.362 53 T HN 0.609 nan 8.240 nan 0.000 0.525 54 A N 0.097 122.937 122.820 0.034 0.000 2.503 54 A HA 0.433 4.755 4.320 0.003 0.000 0.263 54 A C 1.444 179.053 177.584 0.041 0.000 1.360 54 A CA 0.237 52.296 52.037 0.036 0.000 0.969 54 A CB -1.211 17.806 19.000 0.028 0.000 1.000 54 A HN 0.751 nan 8.150 nan 0.000 0.530 55 S N -2.180 113.549 115.700 0.047 0.000 2.852 55 S HA -0.287 4.185 4.470 0.003 0.000 0.286 55 S C 1.268 175.897 174.600 0.048 0.000 1.324 55 S CA 1.799 60.033 58.200 0.057 0.000 1.274 55 S CB -1.970 61.276 63.200 0.077 0.000 1.561 55 S HN 1.651 nan 8.310 nan 0.000 0.735 56 V N -2.083 117.853 119.914 0.037 0.000 3.647 56 V HA 0.403 4.525 4.120 0.003 0.000 0.279 56 V C 1.064 177.172 176.094 0.024 0.000 1.314 56 V CA 0.732 63.050 62.300 0.031 0.000 1.125 56 V CB 0.183 32.021 31.823 0.026 0.000 0.907 56 V HN 0.369 nan 8.190 nan 0.000 0.434 57 E N -0.024 120.190 120.200 0.022 0.000 2.712 57 E HA 0.139 4.491 4.350 0.003 0.000 0.221 57 E C 1.412 178.019 176.600 0.012 0.000 0.943 57 E CA 0.136 56.545 56.400 0.014 0.000 1.259 57 E CB 0.570 30.278 29.700 0.012 0.000 1.167 57 E HN 0.607 nan 8.360 nan 0.000 0.569 58 K N 1.743 122.154 120.400 0.018 0.000 2.020 58 K HA -0.201 4.121 4.320 0.003 0.000 0.212 58 K C 2.125 178.724 176.600 -0.002 0.000 1.050 58 K CA 1.746 58.040 56.287 0.012 0.000 0.929 58 K CB 0.177 32.690 32.500 0.022 0.000 0.714 58 K HN -0.150 nan 8.250 nan 0.000 0.443 59 R N 0.468 120.968 120.500 0.001 0.000 2.082 59 R HA -0.148 4.194 4.340 0.003 0.000 0.234 59 R C 2.578 178.872 176.300 -0.011 0.000 1.136 59 R CA 2.829 58.924 56.100 -0.008 0.000 0.935 59 R CB -0.608 29.693 30.300 0.002 0.000 0.842 59 R HN 0.263 nan 8.270 nan 0.000 0.430 60 K N -0.875 119.522 120.400 -0.005 0.000 2.097 60 K HA -0.081 4.241 4.320 0.003 0.000 0.206 60 K C 2.324 178.915 176.600 -0.015 0.000 1.049 60 K CA 1.992 58.275 56.287 -0.008 0.000 0.933 60 K CB -1.497 31.001 32.500 -0.003 0.000 0.717 60 K HN 0.386 nan 8.250 nan 0.000 0.442 61 T N 0.053 114.599 114.554 -0.013 0.000 2.777 61 T HA -0.026 4.326 4.350 0.003 0.000 0.266 61 T C 2.144 176.823 174.700 -0.033 0.000 1.040 61 T CA 1.542 63.630 62.100 -0.020 0.000 1.141 61 T CB -0.308 68.553 68.868 -0.012 0.000 0.868 61 T HN 0.485 nan 8.240 nan 0.000 0.444 62 M N 0.351 119.934 119.600 -0.029 0.000 2.065 62 M HA -0.050 4.432 4.480 0.003 0.000 0.259 62 M C 2.255 178.527 176.300 -0.046 0.000 1.071 62 M CA 1.784 57.061 55.300 -0.039 0.000 1.109 62 M CB -0.572 32.009 32.600 -0.032 0.000 1.313 62 M HN 0.203 nan 8.290 nan 0.000 0.408 63 L N -0.316 120.884 121.223 -0.038 0.000 2.081 63 L HA -0.277 4.065 4.340 0.003 0.000 0.212 63 L C 2.492 179.341 176.870 -0.035 0.000 1.080 63 L CA 1.552 56.372 54.840 -0.034 0.000 0.754 63 L CB -0.596 41.446 42.059 -0.028 0.000 0.893 63 L HN 0.412 nan 8.230 nan 0.000 0.433 64 E N 0.176 120.353 120.200 -0.040 0.000 2.072 64 E HA -0.244 4.108 4.350 0.003 0.000 0.191 64 E C 2.301 178.859 176.600 -0.069 0.000 0.985 64 E CA 0.863 57.237 56.400 -0.044 0.000 0.801 64 E CB -0.012 29.665 29.700 -0.038 0.000 0.750 64 E HN 0.459 nan 8.360 nan 0.000 0.452 65 L N 0.206 121.374 121.223 -0.093 0.000 2.056 65 L HA -0.141 4.201 4.340 0.003 0.000 0.207 65 L C 2.222 178.976 176.870 -0.193 0.000 1.078 65 L CA 0.884 55.626 54.840 -0.164 0.000 0.749 65 L CB -0.069 41.874 42.059 -0.195 0.000 0.901 65 L HN 0.042 nan 8.230 nan 0.000 0.433 66 V N -0.000 119.854 119.914 -0.100 0.000 2.358 66 V HA -0.253 3.869 4.120 0.003 0.000 0.246 66 V C 2.548 178.650 176.094 0.014 0.000 1.047 66 V CA 2.043 64.349 62.300 0.010 0.000 1.035 66 V CB -0.575 31.292 31.823 0.074 0.000 0.658 66 V HN 0.518 nan 8.190 nan 0.000 0.452 67 E N -0.320 119.871 120.200 -0.013 0.000 2.338 67 E HA -0.181 4.171 4.350 0.003 0.000 0.197 67 E C 2.016 178.592 176.600 -0.041 0.000 1.007 67 E CA 0.620 57.015 56.400 -0.008 0.000 0.849 67 E CB 0.157 29.851 29.700 -0.011 0.000 0.774 67 E HN 0.366 nan 8.360 nan 0.000 0.506 68 K N -0.032 120.318 120.400 -0.084 0.000 2.166 68 K HA 0.016 4.337 4.320 0.003 0.000 0.201 68 K C 2.092 178.605 176.600 -0.145 0.000 1.052 68 K CA 0.353 56.579 56.287 -0.102 0.000 0.969 68 K CB -0.177 32.256 32.500 -0.111 0.000 0.761 68 K HN 0.035 nan 8.250 nan 0.000 0.459 69 V N 1.441 121.210 119.914 -0.243 0.000 2.323 69 V HA -0.135 3.987 4.120 0.003 0.000 0.244 69 V C 2.376 178.290 176.094 -0.300 0.000 1.041 69 V CA 1.768 63.841 62.300 -0.378 0.000 1.025 69 V CB -0.738 30.618 31.823 -0.779 0.000 0.656 69 V HN 0.212 nan 8.190 nan 0.000 0.451 70 A N 0.992 123.719 122.820 -0.156 0.000 2.032 70 A HA -0.274 4.048 4.320 0.003 0.000 0.221 70 A C 2.126 179.724 177.584 0.024 0.000 1.165 70 A CA 2.059 54.131 52.037 0.058 0.000 0.645 70 A CB -0.500 18.611 19.000 0.185 0.000 0.807 70 A HN 0.827 nan 8.150 nan 0.000 0.453 71 E N -1.409 118.781 120.200 -0.016 0.000 2.435 71 E HA -0.050 4.302 4.350 0.003 0.000 0.195 71 E C 1.460 178.051 176.600 -0.014 0.000 1.029 71 E CA 0.795 57.191 56.400 -0.007 0.000 0.865 71 E CB -0.077 29.617 29.700 -0.011 0.000 0.833 71 E HN 0.743 nan 8.360 nan 0.000 0.510 72 Q N 0.368 120.146 119.800 -0.035 0.000 2.210 72 Q HA 0.176 4.518 4.340 0.003 0.000 0.252 72 Q C 0.137 176.123 176.000 -0.024 0.000 0.811 72 Q CA -0.275 55.511 55.803 -0.028 0.000 0.953 72 Q CB 0.867 29.585 28.738 -0.033 0.000 1.136 72 Q HN 0.301 nan 8.270 nan 0.000 0.491 73 I N -0.238 120.305 120.570 -0.044 0.000 2.581 73 I HA 0.135 4.307 4.170 0.003 0.000 0.288 73 I C 0.334 176.468 176.117 0.027 0.000 1.047 73 I CA -0.340 60.947 61.300 -0.022 0.000 1.374 73 I CB 0.509 38.463 38.000 -0.078 0.000 1.423 73 I HN -0.047 nan 8.210 nan 0.000 0.549 74 D N 4.217 124.638 120.400 0.034 0.000 2.395 74 D HA 0.185 4.827 4.640 0.003 0.000 0.213 74 D C 0.207 176.540 176.300 0.056 0.000 1.110 74 D CA 0.046 54.072 54.000 0.043 0.000 0.835 74 D CB -0.277 40.538 40.800 0.025 0.000 0.965 74 D HN 0.702 nan 8.370 nan 0.000 0.505 75 I N -4.027 116.590 120.570 0.077 0.000 2.892 75 I HA 0.665 4.837 4.170 0.003 0.000 0.306 75 I C -2.885 173.333 176.117 0.169 0.000 1.078 75 I CA -2.955 58.397 61.300 0.087 0.000 1.032 75 I CB 1.985 40.017 38.000 0.053 0.000 1.229 75 I HN -0.437 nan 8.210 nan 0.000 0.435 76 P HA 0.254 nan 4.420 nan 0.000 0.271 76 P C -1.264 176.188 177.300 0.253 0.000 1.216 76 P CA 0.245 63.445 63.100 0.167 0.000 0.776 76 P CB 0.231 31.964 31.700 0.055 0.000 0.881 77 F N -0.904 119.071 119.950 0.042 0.000 2.588 77 F HA 0.726 5.255 4.527 0.003 0.000 0.310 77 F C -0.847 174.996 175.800 0.071 0.000 1.082 77 F CA -0.912 57.123 58.000 0.059 0.000 0.929 77 F CB 0.844 39.972 39.000 0.213 0.000 1.254 77 F HN 0.025 nan 8.300 nan 0.000 0.455 78 T N 2.513 117.089 114.554 0.036 0.000 2.888 78 T HA 0.670 5.022 4.350 0.003 0.000 0.284 78 T C -0.816 173.960 174.700 0.127 0.000 1.017 78 T CA -0.634 61.436 62.100 -0.050 0.000 1.022 78 T CB 1.751 70.594 68.868 -0.041 0.000 1.013 78 T HN 0.924 nan 8.240 nan 0.000 0.465 79 V N -0.008 119.938 119.914 0.053 0.000 2.444 79 V HA 1.028 5.150 4.120 0.003 0.000 0.294 79 V C -0.020 176.100 176.094 0.044 0.000 1.022 79 V CA -0.454 61.930 62.300 0.140 0.000 0.850 79 V CB 1.074 32.962 31.823 0.108 0.000 0.992 79 V HN 1.039 nan 8.190 nan 0.000 0.426 80 G N 1.898 110.739 108.800 0.068 0.000 2.949 80 G HA2 0.849 4.811 3.960 0.003 0.000 0.285 80 G HA3 0.849 4.811 3.960 0.003 0.000 0.285 80 G C 0.057 174.972 174.900 0.025 0.000 1.395 80 G CA -0.540 44.572 45.100 0.020 0.000 0.901 80 G HN 2.188 nan 8.290 nan 0.000 0.519 81 G N -1.814 106.988 108.800 0.002 0.000 3.421 81 G HA2 0.478 4.440 3.960 0.003 0.000 0.656 81 G HA3 0.478 4.440 3.960 0.003 0.000 0.656 81 G C 1.046 175.927 174.900 -0.032 0.000 1.007 81 G CA 0.890 45.995 45.100 0.009 0.000 0.811 81 G HN 2.670 nan 8.290 nan 0.000 0.433 82 G N 0.353 109.108 108.800 -0.076 0.000 2.142 82 G HA2 -0.088 3.874 3.960 0.003 0.000 0.225 82 G HA3 -0.088 3.874 3.960 0.003 0.000 0.225 82 G C 0.247 174.838 174.900 -0.514 0.000 1.015 82 G CA 0.344 45.321 45.100 -0.205 0.000 0.716 82 G HN 1.685 nan 8.290 nan 0.000 0.508 83 I N 1.138 121.413 120.570 -0.491 0.000 2.390 83 I HA 0.377 4.549 4.170 0.003 0.000 0.283 83 I C 0.893 176.775 176.117 -0.391 0.000 1.016 83 I CA -1.089 59.969 61.300 -0.402 0.000 1.151 83 I CB 1.018 38.907 38.000 -0.186 0.000 1.293 83 I HN 0.098 nan 8.210 nan 0.000 0.458 84 H N 3.165 122.247 119.070 0.020 0.000 2.648 84 H HA 0.208 4.766 4.556 0.003 0.000 0.265 84 H C -0.492 174.866 175.328 0.050 0.000 0.961 84 H CA -0.026 56.039 56.048 0.029 0.000 1.185 84 H CB 0.386 30.166 29.762 0.030 0.000 1.449 84 H HN 0.613 nan 8.280 nan 0.000 0.523 85 D N -1.375 119.099 120.400 0.123 0.000 2.596 85 D HA 0.026 4.668 4.640 0.003 0.000 0.234 85 D C 0.664 177.046 176.300 0.136 0.000 1.181 85 D CA -0.982 53.106 54.000 0.146 0.000 0.856 85 D CB 0.364 41.259 40.800 0.158 0.000 1.498 85 D HN -0.124 nan 8.370 nan 0.000 0.446 86 F N 0.903 120.891 119.950 0.063 0.000 2.115 86 F HA -0.257 4.272 4.527 0.002 0.000 0.300 86 F C 1.817 177.664 175.800 0.078 0.000 1.092 86 F CA 2.083 60.131 58.000 0.079 0.000 1.245 86 F CB 0.038 39.091 39.000 0.089 0.000 0.995 86 F HN 0.406 nan 8.300 nan 0.000 0.481 87 E N -0.034 120.278 120.200 0.188 0.000 2.033 87 E HA -0.211 4.141 4.350 0.003 0.000 0.199 87 E C 2.253 178.792 176.600 -0.102 0.000 1.011 87 E CA 2.531 58.971 56.400 0.065 0.000 0.815 87 E CB -0.952 28.832 29.700 0.139 0.000 0.755 87 E HN 0.395 nan 8.360 nan 0.000 0.451 88 T N 0.296 114.812 114.554 -0.063 0.000 2.833 88 T HA -0.146 4.206 4.350 0.003 0.000 0.269 88 T C 1.832 176.427 174.700 -0.176 0.000 1.054 88 T CA 1.223 63.265 62.100 -0.097 0.000 1.135 88 T CB -0.311 68.512 68.868 -0.075 0.000 0.869 88 T HN 0.285 nan 8.240 nan 0.000 0.466 89 A N 0.976 123.658 122.820 -0.230 0.000 1.897 89 A HA -0.013 4.309 4.320 0.003 0.000 0.215 89 A C 2.550 179.844 177.584 -0.483 0.000 1.181 89 A CA 1.807 53.661 52.037 -0.305 0.000 0.620 89 A CB -0.901 17.953 19.000 -0.243 0.000 0.821 89 A HN 0.453 nan 8.150 nan 0.000 0.443 90 S N -0.732 114.604 115.700 -0.606 0.000 2.406 90 S HA -0.168 4.304 4.470 0.003 0.000 0.228 90 S C 1.917 176.337 174.600 -0.301 0.000 1.020 90 S CA 1.587 59.462 58.200 -0.542 0.000 0.965 90 S CB -0.262 62.576 63.200 -0.603 0.000 0.798 90 S HN 0.622 nan 8.310 nan 0.000 0.488 91 E N 0.518 120.582 120.200 -0.226 0.000 2.051 91 E HA -0.054 4.298 4.350 0.003 0.000 0.192 91 E C 1.978 178.493 176.600 -0.142 0.000 0.991 91 E CA 1.376 57.701 56.400 -0.125 0.000 0.799 91 E CB -0.163 29.484 29.700 -0.088 0.000 0.748 91 E HN 0.531 nan 8.360 nan 0.000 0.449 92 L N 0.306 121.414 121.223 -0.191 0.000 2.156 92 L HA -0.084 4.258 4.340 0.003 0.000 0.208 92 L C 2.329 179.065 176.870 -0.224 0.000 1.095 92 L CA 0.654 55.391 54.840 -0.171 0.000 0.770 92 L CB -0.346 41.616 42.059 -0.162 0.000 0.914 92 L HN 0.252 nan 8.230 nan 0.000 0.439 93 I N -0.125 120.222 120.570 -0.372 0.000 2.233 93 I HA -0.269 3.903 4.170 0.003 0.000 0.243 93 I C 2.384 178.355 176.117 -0.244 0.000 1.093 93 I CA 1.159 62.198 61.300 -0.434 0.000 1.380 93 I CB -0.224 37.231 38.000 -0.908 0.000 1.067 93 I HN 0.199 nan 8.210 nan 0.000 0.413 94 L N 0.446 121.566 121.223 -0.171 0.000 2.265 94 L HA -0.163 4.179 4.340 0.003 0.000 0.215 94 L C 2.579 179.441 176.870 -0.012 0.000 1.117 94 L CA 0.821 55.655 54.840 -0.009 0.000 0.782 94 L CB -0.511 41.585 42.059 0.061 0.000 0.914 94 L HN 0.221 nan 8.230 nan 0.000 0.441 95 R N 0.315 120.791 120.500 -0.041 0.000 2.240 95 R HA 0.006 4.348 4.340 0.003 0.000 0.203 95 R C 1.243 177.552 176.300 0.014 0.000 1.011 95 R CA 1.159 57.252 56.100 -0.012 0.000 1.007 95 R CB 0.102 30.390 30.300 -0.021 0.000 0.911 95 R HN 0.314 nan 8.270 nan 0.000 0.468 96 G N -2.650 106.147 108.800 -0.004 0.000 2.935 96 G HA2 -0.051 3.911 3.960 0.003 0.000 0.213 96 G HA3 -0.051 3.911 3.960 0.003 0.000 0.213 96 G C -0.134 174.763 174.900 -0.006 0.000 0.984 96 G CA -0.183 44.949 45.100 0.053 0.000 0.790 96 G HN 0.476 nan 8.290 nan 0.000 0.538 97 A N 0.840 123.556 122.820 -0.173 0.000 2.440 97 A HA 0.536 4.858 4.320 0.003 0.000 0.251 97 A C 1.134 178.414 177.584 -0.507 0.000 1.089 97 A CA 0.732 52.412 52.037 -0.595 0.000 0.779 97 A CB 0.317 19.059 19.000 -0.429 0.000 1.022 97 A HN 0.156 nan 8.150 nan 0.000 0.492 98 D N 1.173 121.190 120.400 -0.638 0.000 2.149 98 D HA -0.011 4.631 4.640 0.003 0.000 0.201 98 D C 0.373 176.515 176.300 -0.264 0.000 0.972 98 D CA 1.467 55.268 54.000 -0.332 0.000 0.835 98 D CB 0.233 40.881 40.800 -0.253 0.000 0.966 98 D HN 0.654 nan 8.370 nan 0.000 0.476 99 K N -0.369 119.852 120.400 -0.299 0.000 2.466 99 K HA 0.542 4.864 4.320 0.003 0.000 0.260 99 K C -0.816 175.656 176.600 -0.213 0.000 1.011 99 K CA -0.906 55.256 56.287 -0.209 0.000 0.871 99 K CB 3.316 35.731 32.500 -0.141 0.000 1.404 99 K HN -0.158 nan 8.250 nan 0.000 0.450 100 V N -2.480 117.335 119.914 -0.166 0.000 2.962 100 V HA 0.718 4.840 4.120 0.003 0.000 0.313 100 V C -0.889 175.150 176.094 -0.091 0.000 1.099 100 V CA -0.575 61.641 62.300 -0.140 0.000 0.971 100 V CB 1.877 33.596 31.823 -0.172 0.000 1.028 100 V HN 0.694 nan 8.190 nan 0.000 0.430 101 S N 3.368 119.030 115.700 -0.064 0.000 2.501 101 S HA 0.876 5.347 4.470 0.003 0.000 0.301 101 S C -0.585 173.995 174.600 -0.034 0.000 1.096 101 S CA -0.671 57.504 58.200 -0.042 0.000 1.063 101 S CB 0.886 64.073 63.200 -0.022 0.000 1.042 101 S HN 1.271 nan 8.310 nan 0.000 0.494 102 I N 2.263 122.822 120.570 -0.018 0.000 2.769 102 I HA 0.590 4.762 4.170 0.003 0.000 0.298 102 I C -0.220 175.922 176.117 0.041 0.000 1.128 102 I CA -0.824 60.482 61.300 0.010 0.000 1.031 102 I CB 2.131 40.144 38.000 0.022 0.000 1.235 102 I HN 0.774 nan 8.210 nan 0.000 0.423 103 N N 2.022 120.766 118.700 0.073 0.000 3.192 103 N HA 0.008 4.750 4.740 0.003 0.000 0.293 103 N C 0.960 176.540 175.510 0.117 0.000 1.008 103 N CA 0.407 53.523 53.050 0.109 0.000 1.375 103 N CB 0.800 39.331 38.487 0.072 0.000 1.032 103 N HN 0.699 nan 8.380 nan 0.000 1.227 104 T N 1.134 115.705 114.554 0.029 0.000 2.684 104 T HA -0.032 4.320 4.350 0.003 0.000 0.267 104 T C 1.836 176.518 174.700 -0.031 0.000 1.036 104 T CA 1.741 63.784 62.100 -0.095 0.000 1.148 104 T CB -0.521 68.172 68.868 -0.292 0.000 0.863 104 T HN 0.485 nan 8.240 nan 0.000 0.436 105 A N 1.131 123.995 122.820 0.074 0.000 1.972 105 A HA 0.172 4.494 4.320 0.003 0.000 0.219 105 A C 2.579 180.234 177.584 0.119 0.000 1.169 105 A CA 1.834 53.937 52.037 0.111 0.000 0.635 105 A CB -0.965 18.162 19.000 0.212 0.000 0.810 105 A HN 0.514 nan 8.150 nan 0.000 0.446 106 A N -0.454 122.465 122.820 0.165 0.000 1.855 106 A HA 0.012 4.334 4.320 0.003 0.000 0.215 106 A C 2.218 180.008 177.584 0.344 0.000 1.191 106 A CA 1.714 53.909 52.037 0.262 0.000 0.613 106 A CB -1.061 18.110 19.000 0.284 0.000 0.829 106 A HN 0.383 nan 8.150 nan 0.000 0.442 107 V N 0.448 120.534 119.914 0.287 0.000 2.252 107 V HA -0.329 3.793 4.120 0.003 0.000 0.249 107 V C 2.467 178.465 176.094 -0.161 0.000 1.056 107 V CA 2.509 64.724 62.300 -0.142 0.000 1.022 107 V CB -0.958 30.732 31.823 -0.223 0.000 0.641 107 V HN 0.653 nan 8.190 nan 0.000 0.445 108 E N -0.155 120.006 120.200 -0.066 0.000 2.106 108 E HA -0.130 4.222 4.350 0.003 0.000 0.192 108 E C 1.223 177.819 176.600 -0.006 0.000 0.984 108 E CA 0.926 57.294 56.400 -0.053 0.000 0.806 108 E CB -0.044 29.633 29.700 -0.038 0.000 0.750 108 E HN 0.649 nan 8.360 nan 0.000 0.458 109 N N 0.311 119.040 118.700 0.047 0.000 2.746 109 N HA 0.113 4.855 4.740 0.003 0.000 0.250 109 N C -2.387 173.200 175.510 0.128 0.000 1.146 109 N CA -1.670 51.425 53.050 0.074 0.000 0.828 109 N CB 1.212 39.745 38.487 0.076 0.000 1.158 109 N HN -0.222 nan 8.380 nan 0.000 0.519 110 P HA -0.068 nan 4.420 nan 0.000 0.222 110 P C 0.846 178.235 177.300 0.148 0.000 1.147 110 P CA 0.918 64.148 63.100 0.217 0.000 0.790 110 P CB 0.369 32.202 31.700 0.221 0.000 0.780 111 S N -0.331 115.433 115.700 0.107 0.000 2.382 111 S HA -0.165 4.307 4.470 0.003 0.000 0.228 111 S C 1.747 176.405 174.600 0.097 0.000 1.027 111 S CA 0.882 59.133 58.200 0.084 0.000 0.991 111 S CB -1.190 62.047 63.200 0.062 0.000 0.823 111 S HN 0.094 nan 8.310 nan 0.000 0.469 112 L N 1.891 123.184 121.223 0.116 0.000 2.021 112 L HA -0.178 4.164 4.340 0.003 0.000 0.215 112 L C 1.820 178.771 176.870 0.135 0.000 1.074 112 L CA 1.633 56.556 54.840 0.139 0.000 0.760 112 L CB -0.857 41.285 42.059 0.138 0.000 0.889 112 L HN 0.158 nan 8.230 nan 0.000 0.433 113 I N -0.760 119.875 120.570 0.108 0.000 2.113 113 I HA -0.349 3.823 4.170 0.003 0.000 0.242 113 I C 2.435 178.605 176.117 0.087 0.000 1.064 113 I CA 2.119 63.463 61.300 0.074 0.000 1.320 113 I CB -1.413 36.608 38.000 0.035 0.000 1.028 113 I HN 0.272 nan 8.210 nan 0.000 0.406 114 T N -0.321 114.282 114.554 0.082 0.000 2.622 114 T HA -0.296 4.056 4.350 0.003 0.000 0.266 114 T C 1.891 176.649 174.700 0.097 0.000 1.047 114 T CA 1.806 63.950 62.100 0.072 0.000 1.159 114 T CB -0.354 68.546 68.868 0.054 0.000 0.863 114 T HN 0.415 nan 8.240 nan 0.000 0.422 115 Q N 0.106 119.971 119.800 0.109 0.000 2.082 115 Q HA -0.178 4.164 4.340 0.003 0.000 0.211 115 Q C 2.285 178.479 176.000 0.322 0.000 1.002 115 Q CA 1.837 57.718 55.803 0.129 0.000 0.868 115 Q CB -0.360 28.461 28.738 0.137 0.000 0.931 115 Q HN 0.555 nan 8.270 nan 0.000 0.414 116 I N 0.041 120.836 120.570 0.374 0.000 2.090 116 I HA -0.273 3.899 4.170 0.003 0.000 0.236 116 I C 2.380 178.715 176.117 0.364 0.000 1.064 116 I CA 1.075 62.630 61.300 0.425 0.000 1.324 116 I CB -0.564 37.562 38.000 0.211 0.000 1.044 116 I HN 0.277 nan 8.210 nan 0.000 0.399 117 A N -0.241 122.704 122.820 0.208 0.000 2.131 117 A HA -0.255 4.067 4.320 0.003 0.000 0.220 117 A C 2.203 179.860 177.584 0.121 0.000 1.158 117 A CA 1.491 53.619 52.037 0.151 0.000 0.665 117 A CB -0.629 18.420 19.000 0.082 0.000 0.795 117 A HN 0.533 nan 8.150 nan 0.000 0.460 118 Q N -1.238 118.630 119.800 0.113 0.000 2.079 118 Q HA -0.112 4.230 4.340 0.003 0.000 0.200 118 Q C 2.050 178.051 176.000 0.001 0.000 0.974 118 Q CA 2.021 57.850 55.803 0.044 0.000 0.840 118 Q CB -0.081 28.668 28.738 0.018 0.000 0.898 118 Q HN 0.693 nan 8.270 nan 0.000 0.430 119 T N -0.404 114.143 114.554 -0.012 0.000 2.814 119 T HA -0.012 4.340 4.350 0.003 0.000 0.254 119 T C 1.040 175.547 174.700 -0.321 0.000 1.037 119 T CA 0.900 62.851 62.100 -0.248 0.000 1.143 119 T CB -0.128 68.447 68.868 -0.487 0.000 0.866 119 T HN 0.175 nan 8.240 nan 0.000 0.431 120 F N 1.318 121.313 119.950 0.074 0.000 2.776 120 F HA 0.458 4.987 4.527 0.003 0.000 0.300 120 F C 1.547 177.354 175.800 0.012 0.000 1.116 120 F CA -0.036 57.981 58.000 0.028 0.000 1.375 120 F CB -0.335 38.665 39.000 0.000 0.000 1.109 120 F HN 0.327 nan 8.300 nan 0.000 0.585 121 G N 0.484 109.381 108.800 0.162 0.000 2.721 121 G HA2 -0.192 3.769 3.960 0.003 0.000 0.686 121 G HA3 -0.192 3.769 3.960 0.003 0.000 0.686 121 G C 0.734 175.684 174.900 0.085 0.000 1.236 121 G CA -0.256 44.901 45.100 0.095 0.000 0.786 121 G HN 0.362 nan 8.290 nan 0.000 0.616 122 S N 0.127 115.855 115.700 0.048 0.000 2.402 122 S HA -0.258 4.214 4.470 0.003 0.000 0.233 122 S C 2.092 176.698 174.600 0.011 0.000 1.030 122 S CA 2.089 60.304 58.200 0.026 0.000 1.003 122 S CB -0.241 62.964 63.200 0.009 0.000 0.813 122 S HN 1.540 nan 8.310 nan 0.000 0.477 123 Q N 1.286 121.094 119.800 0.012 0.000 2.500 123 Q HA 0.193 4.535 4.340 0.003 0.000 0.213 123 Q C 1.654 177.644 176.000 -0.017 0.000 0.974 123 Q CA 1.162 56.962 55.803 -0.005 0.000 0.918 123 Q CB -0.536 28.202 28.738 -0.001 0.000 0.980 123 Q HN 0.726 nan 8.270 nan 0.000 0.505 124 A N 0.480 123.300 122.820 -0.000 0.000 2.308 124 A HA 0.346 4.668 4.320 0.003 0.000 0.217 124 A C 0.523 178.066 177.584 -0.069 0.000 1.216 124 A CA 0.142 52.157 52.037 -0.038 0.000 0.864 124 A CB 0.646 19.656 19.000 0.017 0.000 0.902 124 A HN 0.189 nan 8.150 nan 0.000 0.499 125 V N 0.829 120.720 119.914 -0.039 0.000 2.656 125 V HA 0.661 4.783 4.120 0.003 0.000 0.307 125 V C -1.002 175.059 176.094 -0.054 0.000 1.051 125 V CA -0.569 61.703 62.300 -0.047 0.000 0.893 125 V CB 2.005 33.820 31.823 -0.013 0.000 0.999 125 V HN 0.593 nan 8.190 nan 0.000 0.426 126 V N 4.745 124.622 119.914 -0.063 0.000 2.680 126 V HA 0.828 4.950 4.120 0.003 0.000 0.309 126 V C -0.816 175.235 176.094 -0.072 0.000 1.052 126 V CA -0.574 61.685 62.300 -0.068 0.000 0.908 126 V CB 1.768 33.553 31.823 -0.062 0.000 1.001 126 V HN 0.665 nan 8.190 nan 0.000 0.431 127 V N 4.488 124.342 119.914 -0.101 0.000 2.334 127 V HA 0.730 4.852 4.120 0.003 0.000 0.281 127 V C 0.811 176.842 176.094 -0.105 0.000 1.016 127 V CA -0.019 62.209 62.300 -0.120 0.000 0.832 127 V CB 1.152 32.833 31.823 -0.237 0.000 0.999 127 V HN 1.313 nan 8.190 nan 0.000 0.439 128 A N 7.109 129.902 122.820 -0.046 0.000 2.409 128 A HA 0.675 4.997 4.320 0.003 0.000 0.267 128 A C -0.336 177.257 177.584 0.015 0.000 1.127 128 A CA -0.133 51.891 52.037 -0.022 0.000 0.795 128 A CB -0.016 18.985 19.000 0.002 0.000 1.061 128 A HN 0.602 nan 8.150 nan 0.000 0.502 129 I N 3.442 124.011 120.570 -0.002 0.000 2.382 129 I HA 0.266 4.438 4.170 0.003 0.000 0.285 129 I C -0.711 175.422 176.117 0.027 0.000 1.007 129 I CA -0.597 60.735 61.300 0.053 0.000 1.142 129 I CB 1.338 39.340 38.000 0.004 0.000 1.289 129 I HN 0.557 nan 8.210 nan 0.000 0.453 130 D N 6.543 126.986 120.400 0.073 0.000 2.233 130 D HA 0.711 5.353 4.640 0.003 0.000 0.240 130 D C -0.235 176.085 176.300 0.033 0.000 1.074 130 D CA -0.061 53.950 54.000 0.019 0.000 0.838 130 D CB 2.828 43.657 40.800 0.048 0.000 1.124 130 D HN 0.646 nan 8.370 nan 0.000 0.475 131 A N 2.292 125.045 122.820 -0.111 0.000 2.608 131 A HA 0.641 4.963 4.320 0.003 0.000 0.292 131 A C -0.889 176.520 177.584 -0.292 0.000 1.066 131 A CA -0.857 51.105 52.037 -0.124 0.000 0.676 131 A CB 2.155 21.091 19.000 -0.106 0.000 1.277 131 A HN 0.560 nan 8.150 nan 0.000 0.413 132 K N -0.307 119.965 120.400 -0.213 0.000 2.305 132 K HA 0.638 4.960 4.320 0.003 0.000 0.268 132 K C -0.962 175.735 176.600 0.162 0.000 1.034 132 K CA -1.031 55.178 56.287 -0.130 0.000 0.879 132 K CB 1.040 33.396 32.500 -0.240 0.000 1.506 132 K HN 0.481 nan 8.250 nan 0.000 0.425 133 R N 1.266 121.876 120.500 0.183 0.000 4.138 133 R HA 0.218 4.560 4.340 0.003 0.000 0.206 133 R C -0.693 175.685 176.300 0.130 0.000 1.667 133 R CA -0.436 55.782 56.100 0.198 0.000 1.481 133 R CB 0.109 30.483 30.300 0.123 0.000 1.388 133 R HN 0.193 nan 8.270 nan 0.000 0.776 134 V N 2.818 122.841 119.914 0.182 0.000 2.389 134 V HA 0.020 4.142 4.120 0.003 0.000 0.264 134 V C 0.723 176.877 176.094 0.100 0.000 1.049 134 V CA 0.112 62.511 62.300 0.165 0.000 0.932 134 V CB 0.690 32.671 31.823 0.262 0.000 1.011 134 V HN 0.705 nan 8.190 nan 0.000 0.475 135 D N 3.994 124.433 120.400 0.065 0.000 3.091 135 D HA -0.170 4.472 4.640 0.003 0.000 0.216 135 D C 1.232 177.545 176.300 0.021 0.000 1.129 135 D CA 1.992 56.015 54.000 0.038 0.000 0.913 135 D CB -1.195 39.626 40.800 0.035 0.000 1.101 135 D HN 1.212 nan 8.370 nan 0.000 0.426 136 G N -1.009 107.800 108.800 0.015 0.000 2.336 136 G HA2 -0.346 3.615 3.960 0.003 0.000 0.233 136 G HA3 -0.346 3.615 3.960 0.003 0.000 0.233 136 G C 0.501 175.359 174.900 -0.071 0.000 1.053 136 G CA 0.646 45.732 45.100 -0.023 0.000 0.625 136 G HN 0.552 nan 8.290 nan 0.000 0.511 137 E N -0.727 119.456 120.200 -0.028 0.000 3.638 137 E HA 0.567 4.919 4.350 0.003 0.000 0.289 137 E C -0.696 175.903 176.600 -0.001 0.000 1.464 137 E CA -0.559 55.811 56.400 -0.049 0.000 1.396 137 E CB 0.310 30.033 29.700 0.038 0.000 1.303 137 E HN 0.058 nan 8.360 nan 0.000 0.785 138 F N 1.064 120.965 119.950 -0.081 0.000 2.366 138 F HA 0.305 4.834 4.527 0.003 0.000 0.366 138 F C -0.293 175.486 175.800 -0.036 0.000 1.096 138 F CA -0.786 57.114 58.000 -0.166 0.000 1.060 138 F CB 0.706 39.387 39.000 -0.533 0.000 1.282 138 F HN 0.159 nan 8.300 nan 0.000 0.450 139 M N 2.908 122.672 119.600 0.273 0.000 2.363 139 M HA 0.448 4.930 4.480 0.003 0.000 0.343 139 M C -0.557 175.926 176.300 0.305 0.000 1.165 139 M CA -0.954 54.482 55.300 0.227 0.000 1.046 139 M CB 1.666 34.398 32.600 0.219 0.000 1.648 139 M HN 0.110 nan 8.290 nan 0.000 0.452 140 V N 4.192 124.200 119.914 0.156 0.000 2.509 140 V HA 0.421 4.543 4.120 0.003 0.000 0.284 140 V C -0.873 175.309 176.094 0.148 0.000 1.047 140 V CA -0.233 62.181 62.300 0.190 0.000 0.952 140 V CB 0.786 32.635 31.823 0.044 0.000 0.988 140 V HN 0.566 nan 8.190 nan 0.000 0.469 141 F N 2.476 122.424 119.950 -0.002 0.000 2.495 141 F HA 0.603 5.132 4.527 0.003 0.000 0.327 141 F C 0.852 176.656 175.800 0.007 0.000 1.103 141 F CA -0.586 57.416 58.000 0.004 0.000 0.949 141 F CB 2.020 41.028 39.000 0.013 0.000 1.142 141 F HN 0.588 nan 8.300 nan 0.000 0.457 142 T N -1.186 113.440 114.554 0.119 0.000 2.990 142 T HA 0.221 4.573 4.350 0.003 0.000 0.296 142 T C -0.622 174.141 174.700 0.106 0.000 1.189 142 T CA -0.736 61.372 62.100 0.015 0.000 0.938 142 T CB -0.203 68.591 68.868 -0.125 0.000 1.994 142 T HN 0.328 nan 8.240 nan 0.000 0.584 143 Y N 1.342 121.688 120.300 0.077 0.000 3.045 143 Y HA -0.139 4.413 4.550 0.003 0.000 0.218 143 Y C 1.259 177.214 175.900 0.090 0.000 1.132 143 Y CA 0.724 58.869 58.100 0.075 0.000 0.764 143 Y CB -2.397 36.093 38.460 0.049 0.000 1.139 143 Y HN 0.745 nan 8.280 nan 0.000 0.396 144 S N 0.034 115.832 115.700 0.165 0.000 3.682 144 S HA -0.150 4.322 4.470 0.003 0.000 0.354 144 S C 1.334 176.006 174.600 0.119 0.000 1.034 144 S CA 1.367 59.643 58.200 0.125 0.000 1.084 144 S CB -1.430 61.841 63.200 0.119 0.000 0.903 144 S HN 2.097 nan 8.310 nan 0.000 0.470 145 G N 0.400 109.296 108.800 0.159 0.000 2.198 145 G HA2 -0.327 3.635 3.960 0.003 0.000 0.260 145 G HA3 -0.327 3.635 3.960 0.003 0.000 0.260 145 G C 0.195 175.242 174.900 0.245 0.000 1.025 145 G CA 0.858 46.045 45.100 0.145 0.000 0.769 145 G HN 0.661 nan 8.290 nan 0.000 0.507 146 K N -0.625 119.984 120.400 0.349 0.000 2.478 146 K HA 0.265 4.587 4.320 0.003 0.000 0.205 146 K C 0.411 177.205 176.600 0.322 0.000 1.033 146 K CA -0.070 56.411 56.287 0.324 0.000 1.091 146 K CB 0.843 33.452 32.500 0.182 0.000 0.844 146 K HN 0.273 nan 8.250 nan 0.000 0.507 147 K N 1.247 121.848 120.400 0.335 0.000 2.581 147 K HA 0.177 4.499 4.320 0.003 0.000 0.249 147 K C -1.618 174.690 176.600 -0.488 0.000 0.966 147 K CA -0.474 55.819 56.287 0.009 0.000 0.811 147 K CB 1.349 33.923 32.500 0.122 0.000 1.223 147 K HN 0.009 nan 8.250 nan 0.000 0.438 148 N N 1.701 119.998 118.700 -0.672 0.000 2.497 148 N HA -0.005 4.737 4.740 0.003 0.000 0.268 148 N C 0.633 175.859 175.510 -0.473 0.000 1.171 148 N CA 0.036 52.529 53.050 -0.927 0.000 0.948 148 N CB 0.809 38.973 38.487 -0.538 0.000 1.069 148 N HN 0.608 nan 8.380 nan 0.000 0.460 149 T N 0.148 114.445 114.554 -0.429 0.000 3.060 149 T HA 0.223 4.575 4.350 0.003 0.000 0.249 149 T C 1.421 176.002 174.700 -0.198 0.000 1.079 149 T CA 0.217 62.160 62.100 -0.261 0.000 1.013 149 T CB 0.173 68.882 68.868 -0.265 0.000 0.975 149 T HN 0.704 nan 8.240 nan 0.000 0.518 150 G N 1.850 110.542 108.800 -0.180 0.000 2.189 150 G HA2 -0.252 3.710 3.960 0.003 0.000 0.267 150 G HA3 -0.252 3.710 3.960 0.003 0.000 0.267 150 G C 0.092 174.938 174.900 -0.090 0.000 0.975 150 G CA 0.291 45.325 45.100 -0.111 0.000 0.644 150 G HN 0.664 nan 8.290 nan 0.000 0.537 151 I N 1.146 121.641 120.570 -0.124 0.000 2.342 151 I HA 0.370 4.542 4.170 0.003 0.000 0.291 151 I C 0.667 176.769 176.117 -0.025 0.000 1.010 151 I CA -0.992 60.241 61.300 -0.111 0.000 1.308 151 I CB 1.059 38.909 38.000 -0.250 0.000 1.400 151 I HN -0.102 nan 8.210 nan 0.000 0.488 152 L N 6.066 127.313 121.223 0.040 0.000 2.426 152 L HA -0.001 4.340 4.340 0.003 0.000 0.271 152 L C 1.030 178.004 176.870 0.174 0.000 1.169 152 L CA 0.070 54.979 54.840 0.115 0.000 0.836 152 L CB 0.509 42.652 42.059 0.140 0.000 1.112 152 L HN 0.560 nan 8.230 nan 0.000 0.465 153 L N 2.266 123.605 121.223 0.193 0.000 2.362 153 L HA -0.072 4.270 4.340 0.003 0.000 0.219 153 L C 2.338 179.388 176.870 0.301 0.000 1.134 153 L CA 1.490 56.451 54.840 0.203 0.000 0.807 153 L CB -0.709 41.359 42.059 0.016 0.000 0.927 153 L HN 0.729 nan 8.230 nan 0.000 0.447 154 R N -0.815 119.897 120.500 0.354 0.000 2.093 154 R HA -0.079 4.263 4.340 0.003 0.000 0.224 154 R C 1.717 178.173 176.300 0.260 0.000 1.101 154 R CA 1.299 57.633 56.100 0.389 0.000 0.979 154 R CB -0.079 30.456 30.300 0.391 0.000 0.877 154 R HN 0.460 nan 8.270 nan 0.000 0.441 155 D N -0.367 120.172 120.400 0.232 0.000 2.096 155 D HA -0.237 4.405 4.640 0.003 0.000 0.214 155 D C 1.372 177.855 176.300 0.305 0.000 0.974 155 D CA 1.153 55.279 54.000 0.209 0.000 0.890 155 D CB -0.810 40.084 40.800 0.157 0.000 1.016 155 D HN 0.287 nan 8.370 nan 0.000 0.447 156 W N 1.231 122.564 121.300 0.055 0.000 2.309 156 W HA -0.440 4.222 4.660 0.003 0.000 0.361 156 W C 2.240 178.784 176.519 0.042 0.000 1.605 156 W CA 1.936 59.306 57.345 0.041 0.000 1.593 156 W CB -0.717 28.765 29.460 0.035 0.000 0.987 156 W HN -0.116 nan 8.180 nan 0.000 0.472 157 V N 0.302 120.317 119.914 0.169 0.000 2.220 157 V HA -0.445 3.677 4.120 0.003 0.000 0.250 157 V C 1.903 177.988 176.094 -0.015 0.000 1.053 157 V CA 2.791 65.064 62.300 -0.046 0.000 1.019 157 V CB -1.865 29.983 31.823 0.041 0.000 0.646 157 V HN 0.387 nan 8.190 nan 0.000 0.455 158 V N -0.184 119.771 119.914 0.068 0.000 2.313 158 V HA -0.372 3.750 4.120 0.003 0.000 0.253 158 V C 2.528 178.655 176.094 0.055 0.000 1.070 158 V CA 2.618 64.952 62.300 0.057 0.000 1.057 158 V CB -0.742 31.129 31.823 0.080 0.000 0.653 158 V HN 0.704 nan 8.190 nan 0.000 0.450 159 E N 0.077 120.348 120.200 0.118 0.000 2.001 159 E HA -0.181 4.171 4.350 0.003 0.000 0.195 159 E C 2.085 178.702 176.600 0.028 0.000 1.002 159 E CA 1.917 58.403 56.400 0.143 0.000 0.819 159 E CB -0.686 29.218 29.700 0.341 0.000 0.769 159 E HN 0.207 nan 8.360 nan 0.000 0.454 160 V N 1.057 120.887 119.914 -0.139 0.000 2.258 160 V HA -0.447 3.675 4.120 0.003 0.000 0.259 160 V C 2.490 178.489 176.094 -0.158 0.000 1.076 160 V CA 2.770 64.863 62.300 -0.345 0.000 1.084 160 V CB -0.862 30.620 31.823 -0.567 0.000 0.706 160 V HN 0.550 nan 8.190 nan 0.000 0.461 161 E N -0.132 120.001 120.200 -0.111 0.000 2.085 161 E HA -0.316 4.036 4.350 0.003 0.000 0.194 161 E C 2.274 178.857 176.600 -0.028 0.000 0.994 161 E CA 1.962 58.325 56.400 -0.062 0.000 0.801 161 E CB -0.289 29.386 29.700 -0.043 0.000 0.743 161 E HN 0.656 nan 8.360 nan 0.000 0.453 162 K N 0.004 120.399 120.400 -0.008 0.000 2.211 162 K HA -0.160 4.162 4.320 0.003 0.000 0.204 162 K C 1.853 178.462 176.600 0.015 0.000 1.047 162 K CA 1.092 57.386 56.287 0.012 0.000 0.935 162 K CB 0.098 32.617 32.500 0.033 0.000 0.728 162 K HN 0.026 nan 8.250 nan 0.000 0.452 163 R N -1.107 119.400 120.500 0.010 0.000 2.246 163 R HA 0.085 4.427 4.340 0.003 0.000 0.199 163 R C 1.438 177.746 176.300 0.013 0.000 0.984 163 R CA 1.036 57.149 56.100 0.022 0.000 1.015 163 R CB 0.767 31.090 30.300 0.039 0.000 0.930 163 R HN 0.569 nan 8.270 nan 0.000 0.475 164 G N -0.028 108.768 108.800 -0.007 0.000 2.797 164 G HA2 -0.198 3.764 3.960 0.003 0.000 0.195 164 G HA3 -0.198 3.764 3.960 0.003 0.000 0.195 164 G C 0.173 175.061 174.900 -0.020 0.000 1.026 164 G CA -0.250 44.849 45.100 -0.002 0.000 0.759 164 G HN 0.475 nan 8.290 nan 0.000 0.475 165 A N 0.995 123.786 122.820 -0.048 0.000 2.610 165 A HA 0.387 4.709 4.320 0.003 0.000 0.250 165 A C 1.766 179.316 177.584 -0.057 0.000 0.978 165 A CA 1.839 53.834 52.037 -0.070 0.000 0.827 165 A CB 0.008 18.927 19.000 -0.135 0.000 0.867 165 A HN 1.784 nan 8.150 nan 0.000 0.495 166 G N 1.594 110.367 108.800 -0.046 0.000 2.603 166 G HA2 0.303 4.265 3.960 0.003 0.000 0.214 166 G HA3 0.303 4.265 3.960 0.003 0.000 0.214 166 G C 0.521 175.393 174.900 -0.046 0.000 1.140 166 G CA 0.809 45.886 45.100 -0.037 0.000 0.800 166 G HN 0.795 nan 8.290 nan 0.000 0.533 167 E N -1.323 118.840 120.200 -0.061 0.000 2.433 167 E HA 0.550 4.902 4.350 0.003 0.000 0.278 167 E C -1.516 175.032 176.600 -0.087 0.000 0.976 167 E CA -0.752 55.610 56.400 -0.064 0.000 0.793 167 E CB 2.370 32.038 29.700 -0.053 0.000 1.311 167 E HN -0.037 nan 8.360 nan 0.000 0.460 168 I N 2.476 122.994 120.570 -0.086 0.000 2.439 168 I HA 0.275 4.447 4.170 0.003 0.000 0.283 168 I C -0.744 175.320 176.117 -0.087 0.000 1.023 168 I CA -0.550 60.687 61.300 -0.106 0.000 1.100 168 I CB 1.294 39.227 38.000 -0.113 0.000 1.238 168 I HN 0.280 nan 8.210 nan 0.000 0.445 169 L N 7.152 128.326 121.223 -0.082 0.000 2.268 169 L HA 0.362 4.704 4.340 0.003 0.000 0.289 169 L C -0.870 175.955 176.870 -0.075 0.000 1.064 169 L CA -0.671 54.127 54.840 -0.070 0.000 0.824 169 L CB 0.912 42.940 42.059 -0.052 0.000 1.202 169 L HN 0.486 nan 8.230 nan 0.000 0.433 170 L N 5.168 126.336 121.223 -0.092 0.000 2.259 170 L HA 0.378 4.720 4.340 0.003 0.000 0.288 170 L C -0.120 176.689 176.870 -0.102 0.000 1.051 170 L CA 0.328 55.107 54.840 -0.102 0.000 0.824 170 L CB 1.367 43.354 42.059 -0.120 0.000 1.206 170 L HN 0.440 nan 8.230 nan 0.000 0.429 171 T N 3.012 117.514 114.554 -0.087 0.000 2.795 171 T HA 0.310 4.662 4.350 0.003 0.000 0.282 171 T C -0.143 174.485 174.700 -0.119 0.000 0.980 171 T CA -0.303 61.749 62.100 -0.081 0.000 1.012 171 T CB 1.092 69.926 68.868 -0.057 0.000 0.936 171 T HN 0.611 nan 8.240 nan 0.000 0.457 172 S N 3.244 118.872 115.700 -0.119 0.000 2.452 172 S HA 0.291 4.763 4.470 0.003 0.000 0.284 172 S C 1.318 175.826 174.600 -0.153 0.000 1.171 172 S CA -0.869 57.237 58.200 -0.157 0.000 1.064 172 S CB -0.082 63.042 63.200 -0.127 0.000 0.967 172 S HN 0.609 nan 8.310 nan 0.000 0.484 173 I N 3.054 123.506 120.570 -0.198 0.000 2.830 173 I HA -0.010 4.162 4.170 0.003 0.000 0.263 173 I C 1.350 177.366 176.117 -0.167 0.000 1.230 173 I CA 0.489 61.666 61.300 -0.206 0.000 1.480 173 I CB -0.160 37.640 38.000 -0.334 0.000 1.095 173 I HN 0.558 nan 8.210 nan 0.000 0.455 174 D N 0.793 121.105 120.400 -0.146 0.000 2.348 174 D HA -0.002 4.640 4.640 0.003 0.000 0.211 174 D C 2.047 178.283 176.300 -0.105 0.000 0.998 174 D CA 0.492 54.426 54.000 -0.109 0.000 0.873 174 D CB 0.319 41.071 40.800 -0.080 0.000 0.925 174 D HN 0.269 nan 8.370 nan 0.000 0.524 175 R N 0.115 120.543 120.500 -0.119 0.000 2.257 175 R HA 0.058 4.400 4.340 0.003 0.000 0.195 175 R C 0.231 176.445 176.300 -0.143 0.000 0.921 175 R CA -0.224 55.794 56.100 -0.136 0.000 1.069 175 R CB -0.703 29.506 30.300 -0.152 0.000 1.115 175 R HN -0.018 nan 8.270 nan 0.000 0.571 176 D N 1.241 121.566 120.400 -0.125 0.000 2.661 176 D HA 0.037 4.679 4.640 0.003 0.000 0.244 176 D C 1.206 177.438 176.300 -0.114 0.000 1.196 176 D CA 1.945 55.876 54.000 -0.116 0.000 0.881 176 D CB 0.233 40.980 40.800 -0.089 0.000 1.141 176 D HN 0.469 nan 8.370 nan 0.000 0.530 177 G N 2.889 111.605 108.800 -0.139 0.000 2.659 177 G HA2 -0.413 3.549 3.960 0.003 0.000 0.212 177 G HA3 -0.413 3.549 3.960 0.003 0.000 0.212 177 G C 1.415 176.232 174.900 -0.138 0.000 1.226 177 G CA 1.089 46.109 45.100 -0.132 0.000 0.739 177 G HN 0.788 nan 8.290 nan 0.000 0.528 178 T N -0.350 114.130 114.554 -0.123 0.000 2.731 178 T HA -0.284 4.068 4.350 0.003 0.000 0.263 178 T C 1.494 176.123 174.700 -0.119 0.000 1.033 178 T CA 2.728 64.760 62.100 -0.112 0.000 1.160 178 T CB -0.611 68.186 68.868 -0.118 0.000 0.849 178 T HN 1.720 nan 8.240 nan 0.000 0.469 179 K N -0.007 120.300 120.400 -0.156 0.000 3.391 179 K HA -0.156 4.166 4.320 0.003 0.000 0.307 179 K C 1.201 177.776 176.600 -0.042 0.000 1.304 179 K CA 0.729 56.939 56.287 -0.128 0.000 0.904 179 K CB -2.178 30.246 32.500 -0.128 0.000 1.293 179 K HN 0.774 nan 8.250 nan 0.000 0.470 180 S N -0.752 114.858 115.700 -0.151 0.000 2.575 180 S HA 0.397 4.869 4.470 0.003 0.000 0.215 180 S C 0.926 175.151 174.600 -0.626 0.000 0.966 180 S CA 0.471 58.561 58.200 -0.183 0.000 0.911 180 S CB 0.878 63.989 63.200 -0.148 0.000 0.780 180 S HN 0.876 nan 8.310 nan 0.000 0.514 181 G N 0.039 108.206 108.800 -1.056 0.000 2.331 181 G HA2 0.076 4.038 3.960 0.003 0.000 0.479 181 G HA3 0.076 4.038 3.960 0.003 0.000 0.479 181 G C -1.546 172.909 174.900 -0.741 0.000 1.262 181 G CA -0.975 43.164 45.100 -1.602 0.000 1.029 181 G HN 0.190 nan 8.290 nan 0.000 0.487 182 Y N 0.511 120.566 120.300 -0.409 0.000 2.361 182 Y HA 0.484 5.036 4.550 0.003 0.000 0.332 182 Y C 0.913 176.686 175.900 -0.212 0.000 1.101 182 Y CA -0.674 57.252 58.100 -0.290 0.000 1.137 182 Y CB 1.707 39.986 38.460 -0.301 0.000 1.207 182 Y HN 0.494 nan 8.280 nan 0.000 0.463 183 D N 1.926 122.340 120.400 0.023 0.000 2.911 183 D HA -0.075 4.567 4.640 0.003 0.000 0.233 183 D C 1.359 177.660 176.300 0.002 0.000 1.134 183 D CA 0.554 54.544 54.000 -0.018 0.000 1.011 183 D CB -0.155 40.613 40.800 -0.053 0.000 1.174 183 D HN 0.854 nan 8.370 nan 0.000 0.440 184 T N -2.074 112.485 114.554 0.008 0.000 2.684 184 T HA -0.335 4.017 4.350 0.003 0.000 0.267 184 T C 1.636 176.368 174.700 0.053 0.000 1.032 184 T CA 1.695 63.803 62.100 0.014 0.000 1.155 184 T CB -0.247 68.633 68.868 0.020 0.000 0.857 184 T HN 0.444 nan 8.240 nan 0.000 0.457 185 E N 0.720 120.969 120.200 0.081 0.000 2.023 185 E HA -0.215 4.137 4.350 0.003 0.000 0.196 185 E C 2.302 179.052 176.600 0.250 0.000 1.003 185 E CA 1.570 58.059 56.400 0.148 0.000 0.809 185 E CB -0.354 29.438 29.700 0.154 0.000 0.755 185 E HN 0.679 nan 8.360 nan 0.000 0.449 186 M N 0.678 120.426 119.600 0.247 0.000 2.267 186 M HA -0.175 4.307 4.480 0.003 0.000 0.263 186 M C 1.740 178.125 176.300 0.141 0.000 1.063 186 M CA 1.187 56.604 55.300 0.195 0.000 1.090 186 M CB -0.081 32.371 32.600 -0.246 0.000 1.392 186 M HN 0.177 nan 8.290 nan 0.000 0.422 187 I N 0.272 120.890 120.570 0.081 0.000 2.055 187 I HA -0.342 3.830 4.170 0.003 0.000 0.228 187 I C 2.309 178.503 176.117 0.128 0.000 1.050 187 I CA 1.606 62.933 61.300 0.045 0.000 1.326 187 I CB -0.735 37.253 38.000 -0.021 0.000 1.077 187 I HN 0.276 nan 8.210 nan 0.000 0.392 188 R N 0.253 120.821 120.500 0.113 0.000 2.227 188 R HA -0.311 4.030 4.340 0.003 0.000 0.259 188 R C 2.210 178.598 176.300 0.147 0.000 1.139 188 R CA 2.398 58.561 56.100 0.105 0.000 0.969 188 R CB -1.359 28.998 30.300 0.095 0.000 0.903 188 R HN 0.284 nan 8.270 nan 0.000 0.452 189 F N 1.359 121.374 119.950 0.107 0.000 2.025 189 F HA -0.352 4.177 4.527 0.003 0.000 0.297 189 F C 2.328 178.191 175.800 0.106 0.000 1.171 189 F CA 2.316 60.409 58.000 0.154 0.000 1.204 189 F CB -0.487 38.728 39.000 0.358 0.000 0.948 189 F HN -0.218 nan 8.300 nan 0.000 0.512 190 V N 0.548 120.765 119.914 0.505 0.000 2.594 190 V HA -0.294 3.828 4.120 0.003 0.000 0.253 190 V C 2.251 178.414 176.094 0.114 0.000 1.069 190 V CA 1.861 64.338 62.300 0.294 0.000 1.082 190 V CB -1.046 30.893 31.823 0.194 0.000 0.680 190 V HN 0.324 nan 8.190 nan 0.000 0.469 191 R N 2.008 122.558 120.500 0.084 0.000 2.171 191 R HA -0.158 4.183 4.340 0.003 0.000 0.232 191 R C -0.513 175.797 176.300 0.016 0.000 1.116 191 R CA 2.536 58.659 56.100 0.037 0.000 0.901 191 R CB -1.906 28.414 30.300 0.033 0.000 0.850 191 R HN 0.467 nan 8.270 nan 0.000 0.431 192 P HA -0.030 nan 4.420 nan 0.000 0.269 192 P C -0.033 177.257 177.300 -0.018 0.000 1.376 192 P CA 0.960 64.049 63.100 -0.017 0.000 0.775 192 P CB -0.098 31.580 31.700 -0.036 0.000 1.345 193 L N -2.255 118.969 121.223 0.002 0.000 2.858 193 L HA 0.292 4.634 4.340 0.003 0.000 0.251 193 L C 0.856 177.736 176.870 0.016 0.000 1.149 193 L CA 0.216 55.064 54.840 0.013 0.000 0.955 193 L CB 0.639 42.724 42.059 0.043 0.000 1.289 193 L HN -0.007 nan 8.230 nan 0.000 0.542 194 T N -1.951 112.607 114.554 0.007 0.000 2.830 194 T HA 0.213 4.565 4.350 0.003 0.000 0.322 194 T C 0.504 175.200 174.700 -0.007 0.000 1.501 194 T CA 0.237 62.335 62.100 -0.004 0.000 1.036 194 T CB 1.569 70.428 68.868 -0.015 0.000 1.379 194 T HN 0.072 nan 8.240 nan 0.000 0.493 195 T N 1.117 115.665 114.554 -0.011 0.000 3.001 195 T HA 0.393 4.745 4.350 0.003 0.000 0.251 195 T C 0.985 175.676 174.700 -0.015 0.000 1.040 195 T CA -0.194 61.900 62.100 -0.010 0.000 0.985 195 T CB -0.352 68.511 68.868 -0.008 0.000 1.011 195 T HN 0.494 nan 8.240 nan 0.000 0.509 196 L N 2.097 123.306 121.223 -0.023 0.000 2.499 196 L HA 0.280 4.622 4.340 0.003 0.000 0.281 196 L C -2.193 174.660 176.870 -0.027 0.000 1.234 196 L CA -1.843 52.978 54.840 -0.031 0.000 0.839 196 L CB -0.181 41.849 42.059 -0.048 0.000 1.104 196 L HN 0.049 nan 8.230 nan 0.000 0.500 197 P HA 0.230 nan 4.420 nan 0.000 0.271 197 P C -0.772 176.509 177.300 -0.030 0.000 1.218 197 P CA 0.046 63.134 63.100 -0.020 0.000 0.780 197 P CB 0.671 32.360 31.700 -0.017 0.000 0.901 198 I N 3.079 123.634 120.570 -0.025 0.000 2.433 198 I HA 0.357 4.529 4.170 0.003 0.000 0.292 198 I C -0.066 176.018 176.117 -0.054 0.000 1.001 198 I CA -0.669 60.604 61.300 -0.045 0.000 1.119 198 I CB 1.401 39.375 38.000 -0.044 0.000 1.289 198 I HN 0.114 nan 8.210 nan 0.000 0.438 199 I N 6.094 126.618 120.570 -0.077 0.000 2.330 199 I HA 0.347 4.519 4.170 0.003 0.000 0.286 199 I C 0.575 176.589 176.117 -0.172 0.000 1.025 199 I CA -0.400 60.842 61.300 -0.096 0.000 1.197 199 I CB 1.346 39.305 38.000 -0.068 0.000 1.358 199 I HN 0.588 nan 8.210 nan 0.000 0.467 200 A N 4.996 127.637 122.820 -0.298 0.000 2.491 200 A HA 0.418 4.740 4.320 0.003 0.000 0.261 200 A C 0.226 177.540 177.584 -0.451 0.000 1.101 200 A CA 0.213 51.967 52.037 -0.471 0.000 0.772 200 A CB 0.327 18.831 19.000 -0.827 0.000 1.043 200 A HN 0.632 nan 8.150 nan 0.000 0.501 201 S N 1.997 117.580 115.700 -0.194 0.000 2.568 201 S HA 0.748 5.220 4.470 0.003 0.000 0.293 201 S C 0.015 174.685 174.600 0.116 0.000 1.089 201 S CA 0.476 58.679 58.200 0.004 0.000 0.945 201 S CB 1.114 64.292 63.200 -0.036 0.000 1.077 201 S HN 2.642 nan 8.310 nan 0.000 0.485 202 G N 1.247 110.107 108.800 0.100 0.000 3.138 202 G HA2 0.364 4.326 3.960 0.003 0.000 0.685 202 G HA3 0.364 4.326 3.960 0.003 0.000 0.685 202 G C 0.863 175.651 174.900 -0.186 0.000 0.995 202 G CA 0.220 45.287 45.100 -0.053 0.000 0.849 202 G HN 2.217 nan 8.290 nan 0.000 0.537 203 G N -0.126 108.482 108.800 -0.320 0.000 2.192 203 G HA2 0.330 4.292 3.960 0.003 0.000 0.193 203 G HA3 0.330 4.292 3.960 0.003 0.000 0.193 203 G C 0.988 175.536 174.900 -0.586 0.000 0.999 203 G CA 1.037 45.890 45.100 -0.411 0.000 0.659 203 G HN 2.616 nan 8.290 nan 0.000 0.503 204 A N -0.049 122.333 122.820 -0.731 0.000 2.483 204 A HA 0.684 5.006 4.320 0.003 0.000 0.238 204 A C 1.488 178.969 177.584 -0.171 0.000 1.070 204 A CA 1.351 53.035 52.037 -0.589 0.000 0.770 204 A CB 0.694 19.376 19.000 -0.529 0.000 1.008 204 A HN 1.722 nan 8.150 nan 0.000 0.497 205 G N 0.282 109.111 108.800 0.049 0.000 2.371 205 G HA2 0.387 4.349 3.960 0.003 0.000 0.177 205 G HA3 0.387 4.349 3.960 0.003 0.000 0.177 205 G C 0.074 174.803 174.900 -0.284 0.000 1.427 205 G CA 0.463 45.492 45.100 -0.119 0.000 0.739 205 G HN 1.036 nan 8.290 nan 0.000 1.033 206 K N -1.111 119.059 120.400 -0.383 0.000 2.658 206 K HA 0.395 4.717 4.320 0.003 0.000 0.293 206 K C 0.273 176.710 176.600 -0.273 0.000 1.026 206 K CA -0.928 55.145 56.287 -0.358 0.000 0.871 206 K CB 0.458 32.721 32.500 -0.395 0.000 1.524 206 K HN -0.085 nan 8.250 nan 0.000 0.400 207 M N 0.628 120.002 119.600 -0.377 0.000 2.771 207 M HA -0.097 4.385 4.480 0.003 0.000 0.246 207 M C 0.900 177.112 176.300 -0.147 0.000 1.054 207 M CA 1.209 56.243 55.300 -0.444 0.000 1.068 207 M CB -0.577 31.434 32.600 -0.981 0.000 1.452 207 M HN 0.688 nan 8.290 nan 0.000 0.549 208 E N -0.124 120.026 120.200 -0.084 0.000 2.201 208 E HA -0.023 4.329 4.350 0.003 0.000 0.193 208 E C 1.495 178.231 176.600 0.225 0.000 0.957 208 E CA 1.150 57.597 56.400 0.079 0.000 0.858 208 E CB 0.060 29.733 29.700 -0.044 0.000 0.816 208 E HN 0.592 nan 8.360 nan 0.000 0.475 209 H N -1.460 117.697 119.070 0.145 0.000 2.462 209 H HA -0.025 4.533 4.556 0.003 0.000 0.292 209 H C 1.183 176.656 175.328 0.242 0.000 1.049 209 H CA 0.740 56.851 56.048 0.105 0.000 1.334 209 H CB 0.163 29.854 29.762 -0.119 0.000 1.404 209 H HN 0.146 nan 8.280 nan 0.000 0.544 210 F N 0.310 120.381 119.950 0.202 0.000 2.094 210 F HA -0.109 4.420 4.527 0.003 0.000 0.291 210 F C 2.326 178.152 175.800 0.044 0.000 1.109 210 F CA 0.410 58.477 58.000 0.111 0.000 1.221 210 F CB -0.840 38.258 39.000 0.164 0.000 1.014 210 F HN 0.034 nan 8.300 nan 0.000 0.473 211 L N 0.629 122.107 121.223 0.425 0.000 2.103 211 L HA -0.270 4.071 4.340 0.003 0.000 0.215 211 L C 1.950 178.974 176.870 0.256 0.000 1.080 211 L CA 1.968 57.030 54.840 0.369 0.000 0.764 211 L CB -0.658 41.606 42.059 0.342 0.000 0.890 211 L HN 0.238 nan 8.230 nan 0.000 0.435 212 E N -0.994 119.327 120.200 0.202 0.000 2.285 212 E HA -0.041 4.311 4.350 0.003 0.000 0.194 212 E C 1.961 178.584 176.600 0.038 0.000 0.997 212 E CA 0.541 57.021 56.400 0.133 0.000 0.845 212 E CB -0.129 29.658 29.700 0.145 0.000 0.782 212 E HN 0.692 nan 8.360 nan 0.000 0.491 213 A N 1.523 124.291 122.820 -0.086 0.000 1.839 213 A HA -0.143 4.179 4.320 0.003 0.000 0.213 213 A C 1.623 179.071 177.584 -0.228 0.000 1.274 213 A CA 1.002 52.842 52.037 -0.329 0.000 0.608 213 A CB -1.097 17.404 19.000 -0.832 0.000 0.920 213 A HN 0.150 nan 8.150 nan 0.000 0.465 214 F N 0.569 120.512 119.950 -0.013 0.000 2.071 214 F HA -0.354 4.174 4.527 0.003 0.000 0.291 214 F C 2.180 177.990 175.800 0.016 0.000 1.070 214 F CA 1.817 59.819 58.000 0.004 0.000 1.262 214 F CB -1.426 37.601 39.000 0.044 0.000 0.983 214 F HN 0.169 nan 8.300 nan 0.000 0.493 215 L N -0.396 120.944 121.223 0.195 0.000 1.997 215 L HA -0.282 4.060 4.340 0.003 0.000 0.216 215 L C 2.596 179.514 176.870 0.079 0.000 1.074 215 L CA 1.668 56.584 54.840 0.126 0.000 0.763 215 L CB -1.521 40.602 42.059 0.106 0.000 0.890 215 L HN 0.258 nan 8.230 nan 0.000 0.434 216 A N -0.037 122.810 122.820 0.046 0.000 2.259 216 A HA 0.141 4.463 4.320 0.003 0.000 0.212 216 A C 1.458 179.059 177.584 0.028 0.000 1.178 216 A CA 0.961 53.014 52.037 0.027 0.000 0.734 216 A CB -0.901 18.099 19.000 -0.000 0.000 0.774 216 A HN 0.712 nan 8.150 nan 0.000 0.481 217 G N -2.052 106.779 108.800 0.051 0.000 2.638 217 G HA2 0.290 4.251 3.960 0.003 0.000 0.269 217 G HA3 0.290 4.251 3.960 0.003 0.000 0.269 217 G C -0.119 174.807 174.900 0.043 0.000 1.141 217 G CA 0.082 45.216 45.100 0.056 0.000 1.081 217 G HN 1.621 nan 8.290 nan 0.000 0.527 218 A N 0.111 122.982 122.820 0.085 0.000 2.342 218 A HA 0.773 5.095 4.320 0.003 0.000 0.323 218 A C 0.674 178.391 177.584 0.222 0.000 1.125 218 A CA -0.304 51.765 52.037 0.055 0.000 0.785 218 A CB 0.989 19.899 19.000 -0.151 0.000 1.221 218 A HN 0.189 nan 8.150 nan 0.000 0.463 219 D N 0.849 121.321 120.400 0.120 0.000 2.340 219 D HA 0.388 5.030 4.640 0.003 0.000 0.220 219 D C 0.386 176.782 176.300 0.160 0.000 1.039 219 D CA 1.452 55.519 54.000 0.111 0.000 0.866 219 D CB 0.553 41.376 40.800 0.038 0.000 0.913 219 D HN 0.811 nan 8.370 nan 0.000 0.523 220 A N 0.043 123.009 122.820 0.244 0.000 2.586 220 A HA 0.596 4.918 4.320 0.003 0.000 0.296 220 A C -1.702 175.925 177.584 0.071 0.000 1.040 220 A CA -0.496 51.699 52.037 0.264 0.000 0.701 220 A CB 0.858 19.921 19.000 0.104 0.000 1.277 220 A HN 0.014 nan 8.150 nan 0.000 0.413 221 A N 1.014 123.902 122.820 0.114 0.000 2.273 221 A HA 0.658 4.980 4.320 0.003 0.000 0.315 221 A C -0.780 176.824 177.584 0.032 0.000 1.256 221 A CA -0.413 51.491 52.037 -0.222 0.000 0.851 221 A CB 0.519 19.311 19.000 -0.347 0.000 1.172 221 A HN 1.978 nan 8.150 nan 0.000 0.508 222 L N 3.248 124.448 121.223 -0.039 0.000 2.264 222 L HA 0.787 5.129 4.340 0.003 0.000 0.289 222 L C 0.052 177.013 176.870 0.153 0.000 1.044 222 L CA -0.066 54.824 54.840 0.085 0.000 0.807 222 L CB 0.935 43.002 42.059 0.013 0.000 1.192 222 L HN 0.791 nan 8.230 nan 0.000 0.425 223 A N 3.907 126.888 122.820 0.270 0.000 2.374 223 A HA 0.912 5.234 4.320 0.003 0.000 0.317 223 A C -0.091 177.572 177.584 0.133 0.000 1.094 223 A CA 0.050 52.189 52.037 0.171 0.000 0.765 223 A CB 1.583 20.653 19.000 0.117 0.000 1.268 223 A HN 1.042 nan 8.150 nan 0.000 0.438 224 A N 0.734 123.517 122.820 -0.062 0.000 2.213 224 A HA 0.397 4.718 4.320 0.003 0.000 0.220 224 A C 2.014 179.353 177.584 -0.409 0.000 2.232 224 A CA 1.246 53.178 52.037 -0.175 0.000 1.017 224 A CB -1.079 17.846 19.000 -0.125 0.000 1.372 224 A HN 0.913 nan 8.150 nan 0.000 0.614 225 S N 0.465 115.943 115.700 -0.369 0.000 2.435 225 S HA -0.297 4.175 4.470 0.003 0.000 0.250 225 S C 2.031 176.336 174.600 -0.491 0.000 1.065 225 S CA 2.930 60.838 58.200 -0.486 0.000 1.243 225 S CB -1.408 61.505 63.200 -0.479 0.000 1.158 225 S HN 1.252 nan 8.310 nan 0.000 0.430 226 V N -0.868 118.785 119.914 -0.434 0.000 2.453 226 V HA -0.164 3.958 4.120 0.003 0.000 0.252 226 V C 1.851 177.823 176.094 -0.203 0.000 1.068 226 V CA 1.927 64.001 62.300 -0.377 0.000 1.070 226 V CB -1.239 30.294 31.823 -0.485 0.000 0.664 226 V HN 0.372 nan 8.190 nan 0.000 0.461 227 F N 0.718 120.689 119.950 0.036 0.000 2.615 227 F HA 0.197 4.726 4.527 0.003 0.000 0.297 227 F C 2.261 178.368 175.800 0.512 0.000 1.124 227 F CA 0.952 59.091 58.000 0.231 0.000 1.451 227 F CB -0.788 38.291 39.000 0.131 0.000 1.103 227 F HN 0.320 nan 8.300 nan 0.000 0.569 228 H N -1.932 117.423 119.070 0.475 0.000 2.284 228 H HA -0.050 4.508 4.556 0.003 0.000 0.314 228 H C 2.050 177.637 175.328 0.431 0.000 1.058 228 H CA 0.914 57.240 56.048 0.464 0.000 1.394 228 H CB -0.478 29.562 29.762 0.465 0.000 1.431 228 H HN -0.032 nan 8.280 nan 0.000 0.537 229 F N 0.598 120.693 119.950 0.241 0.000 2.141 229 F HA -0.241 4.288 4.527 0.003 0.000 0.300 229 F C 1.333 177.200 175.800 0.113 0.000 1.079 229 F CA 1.246 59.322 58.000 0.127 0.000 1.264 229 F CB -0.117 38.921 39.000 0.063 0.000 1.011 229 F HN 0.233 nan 8.300 nan 0.000 0.487 230 R N -0.867 119.841 120.500 0.347 0.000 3.437 230 R HA -0.138 4.204 4.340 0.003 0.000 0.471 230 R C 1.083 177.467 176.300 0.141 0.000 0.961 230 R CA 0.710 56.954 56.100 0.240 0.000 1.099 230 R CB -2.163 28.249 30.300 0.186 0.000 1.847 230 R HN 0.392 nan 8.270 nan 0.000 0.491 231 E N 0.240 120.499 120.200 0.098 0.000 2.209 231 E HA -0.071 4.281 4.350 0.003 0.000 0.196 231 E C 0.551 177.102 176.600 -0.082 0.000 0.993 231 E CA 1.105 57.495 56.400 -0.017 0.000 0.819 231 E CB 0.071 29.708 29.700 -0.105 0.000 0.745 231 E HN 0.379 nan 8.360 nan 0.000 0.477 232 I N 0.809 121.329 120.570 -0.083 0.000 2.512 232 I HA 0.145 4.316 4.170 0.003 0.000 0.287 232 I C -0.828 175.310 176.117 0.036 0.000 1.069 232 I CA -0.900 60.324 61.300 -0.128 0.000 1.056 232 I CB 2.200 39.996 38.000 -0.341 0.000 1.229 232 I HN -0.211 nan 8.210 nan 0.000 0.429 233 D N 3.870 124.276 120.400 0.011 0.000 2.302 233 D HA 0.266 4.908 4.640 0.003 0.000 0.248 233 D C 0.721 177.056 176.300 0.060 0.000 1.094 233 D CA -0.205 53.834 54.000 0.064 0.000 0.897 233 D CB 1.875 42.685 40.800 0.016 0.000 1.200 233 D HN 0.239 nan 8.370 nan 0.000 0.429 234 V N 4.125 124.094 119.914 0.092 0.000 2.379 234 V HA -0.084 4.038 4.120 0.003 0.000 0.243 234 V C 2.527 178.613 176.094 -0.012 0.000 1.035 234 V CA 0.840 63.169 62.300 0.048 0.000 1.035 234 V CB -0.569 31.228 31.823 -0.044 0.000 0.673 234 V HN 0.594 nan 8.190 nan 0.000 0.457 235 R N 0.435 120.923 120.500 -0.020 0.000 2.097 235 R HA -0.164 4.178 4.340 0.003 0.000 0.236 235 R C 2.314 178.608 176.300 -0.010 0.000 1.135 235 R CA 1.866 57.955 56.100 -0.019 0.000 0.934 235 R CB -0.633 29.657 30.300 -0.016 0.000 0.846 235 R HN 0.573 nan 8.270 nan 0.000 0.431 236 E N 0.685 120.876 120.200 -0.015 0.000 2.026 236 E HA -0.246 4.106 4.350 0.003 0.000 0.206 236 E C 1.979 178.567 176.600 -0.020 0.000 1.028 236 E CA 1.274 57.663 56.400 -0.018 0.000 0.845 236 E CB -0.706 28.963 29.700 -0.051 0.000 0.772 236 E HN 0.171 nan 8.360 nan 0.000 0.462 237 L N 1.534 122.703 121.223 -0.091 0.000 2.468 237 L HA -0.224 4.118 4.340 0.003 0.000 0.225 237 L C 1.709 178.583 176.870 0.007 0.000 1.139 237 L CA 1.593 56.355 54.840 -0.130 0.000 0.792 237 L CB -0.197 41.721 42.059 -0.235 0.000 0.916 237 L HN -0.041 nan 8.230 nan 0.000 0.446 238 K N 0.514 120.927 120.400 0.021 0.000 2.004 238 K HA -0.122 4.200 4.320 0.003 0.000 0.217 238 K C 1.848 178.485 176.600 0.062 0.000 1.026 238 K CA 1.606 57.915 56.287 0.037 0.000 0.979 238 K CB -0.959 31.549 32.500 0.014 0.000 0.818 238 K HN 0.568 nan 8.250 nan 0.000 0.447 239 E N 0.510 120.742 120.200 0.053 0.000 2.187 239 E HA -0.276 4.076 4.350 0.003 0.000 0.199 239 E C 1.999 178.636 176.600 0.062 0.000 1.004 239 E CA 1.507 57.938 56.400 0.052 0.000 0.813 239 E CB -0.888 28.839 29.700 0.045 0.000 0.736 239 E HN 0.445 nan 8.360 nan 0.000 0.468 240 Y N 1.082 121.348 120.300 -0.057 0.000 2.446 240 Y HA -0.148 4.404 4.550 0.003 0.000 0.287 240 Y C 1.589 177.321 175.900 -0.279 0.000 1.159 240 Y CA 1.068 59.073 58.100 -0.158 0.000 1.297 240 Y CB 0.190 38.550 38.460 -0.165 0.000 0.974 240 Y HN 0.004 nan 8.280 nan 0.000 0.557 241 L N -0.569 120.674 121.223 0.034 0.000 2.638 241 L HA 0.146 4.488 4.340 0.003 0.000 0.232 241 L C 1.863 178.772 176.870 0.066 0.000 1.099 241 L CA 0.543 55.421 54.840 0.064 0.000 0.883 241 L CB 0.112 42.290 42.059 0.199 0.000 1.136 241 L HN 0.012 nan 8.230 nan 0.000 0.492 242 K N 0.785 121.211 120.400 0.044 0.000 2.168 242 K HA -0.021 4.301 4.320 0.003 0.000 0.201 242 K C 1.688 178.326 176.600 0.063 0.000 1.049 242 K CA 1.138 57.446 56.287 0.035 0.000 0.974 242 K CB -0.082 32.426 32.500 0.015 0.000 0.792 242 K HN -0.033 nan 8.250 nan 0.000 0.463 243 K N -0.032 120.418 120.400 0.083 0.000 2.699 243 K HA -0.093 4.229 4.320 0.003 0.000 0.205 243 K C -0.432 176.316 176.600 0.247 0.000 1.008 243 K CA 0.526 56.883 56.287 0.116 0.000 1.100 243 K CB -0.230 32.332 32.500 0.105 0.000 0.878 243 K HN 0.287 nan 8.250 nan 0.000 0.496 244 H N -2.093 116.930 119.070 -0.078 0.000 3.043 244 H HA 0.190 4.748 4.556 0.003 0.000 0.244 244 H C 0.616 175.931 175.328 -0.022 0.000 1.199 244 H CA 0.228 56.232 56.048 -0.074 0.000 0.956 244 H CB 1.297 30.992 29.762 -0.112 0.000 2.305 244 H HN 0.336 nan 8.280 nan 0.000 0.665 245 G N -0.082 108.755 108.800 0.062 0.000 2.454 245 G HA2 -0.351 3.611 3.960 0.003 0.000 0.225 245 G HA3 -0.351 3.611 3.960 0.003 0.000 0.225 245 G C 0.325 175.242 174.900 0.029 0.000 1.138 245 G CA 0.131 45.252 45.100 0.035 0.000 0.667 245 G HN 0.272 nan 8.290 nan 0.000 0.512 246 V N 1.583 121.524 119.914 0.045 0.000 2.901 246 V HA 0.293 4.415 4.120 0.003 0.000 0.307 246 V C 0.852 176.908 176.094 -0.064 0.000 1.084 246 V CA 0.678 62.967 62.300 -0.018 0.000 1.184 246 V CB 1.175 32.977 31.823 -0.035 0.000 0.941 246 V HN 0.589 nan 8.190 nan 0.000 0.493 247 N N 3.357 121.991 118.700 -0.111 0.000 2.521 247 N HA 0.379 5.121 4.740 0.003 0.000 0.236 247 N C -0.766 174.658 175.510 -0.143 0.000 1.067 247 N CA -0.408 52.581 53.050 -0.100 0.000 0.939 247 N CB 0.632 39.068 38.487 -0.084 0.000 1.201 247 N HN 0.645 nan 8.380 nan 0.000 0.511 248 V N 1.669 121.519 119.914 -0.106 0.000 2.448 248 V HA 0.499 4.621 4.120 0.003 0.000 0.295 248 V C 0.668 176.727 176.094 -0.058 0.000 1.025 248 V CA -1.278 60.960 62.300 -0.103 0.000 0.859 248 V CB 1.393 33.170 31.823 -0.077 0.000 0.988 248 V HN 0.562 nan 8.190 nan 0.000 0.431 249 R N 3.131 123.599 120.500 -0.054 0.000 3.346 249 R HA 0.032 4.374 4.340 0.003 0.000 0.279 249 R C -0.735 175.550 176.300 -0.025 0.000 1.205 249 R CA -0.063 56.016 56.100 -0.035 0.000 0.957 249 R CB -0.419 29.863 30.300 -0.030 0.000 1.058 249 R HN 0.754 nan 8.270 nan 0.000 0.460 250 L N 4.107 125.317 121.223 -0.021 0.000 2.255 250 L HA 0.329 4.671 4.340 0.003 0.000 0.289 250 L C -0.838 176.026 176.870 -0.011 0.000 1.046 250 L CA 0.370 55.203 54.840 -0.013 0.000 0.816 250 L CB 1.162 43.216 42.059 -0.008 0.000 1.197 250 L HN 0.580 nan 8.230 nan 0.000 0.427 251 E N 2.709 122.902 120.200 -0.011 0.000 2.390 251 E HA 0.752 5.104 4.350 0.003 0.000 0.280 251 E C -0.554 176.040 176.600 -0.010 0.000 0.992 251 E CA -0.414 55.980 56.400 -0.010 0.000 0.790 251 E CB 2.065 31.759 29.700 -0.011 0.000 1.248 251 E HN 0.677 nan 8.360 nan 0.000 0.447 252 G N 0.468 109.264 108.800 -0.007 0.000 2.623 252 G HA2 0.280 4.241 3.960 0.003 0.000 0.085 252 G HA3 0.280 4.241 3.960 0.003 0.000 0.085 252 G C -1.347 173.550 174.900 -0.004 0.000 1.116 252 G CA -0.685 44.411 45.100 -0.006 0.000 1.200 252 G HN 0.240 nan 8.290 nan 0.000 0.556 253 L N 0.000 121.222 121.223 -0.002 0.000 2.949 253 L HA 0.000 4.342 4.340 0.003 0.000 0.249 253 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 253 L CB 0.000 42.059 42.059 0.001 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502