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 2ouh_1_A DATA FIRST_RESID 12 DATA SEQUENCE VFDIFELTGA ARKGSGRRLV KGPDPSSPAF RIEDANLIPP VPDDKFQDLV DATA SEQUENCE DAVRTEKGFL LLASLRQMKK TRGTLLALER KDHSGQVFSV VSNGKAGTLD DATA SEQUENCE LSLTVQGKQH VVSVEEALLA TGQWKSITLF VQEDRAQLYI DcEKMENAEL DATA SEQUENCE DVPIQSVFTR DLASIARLRI AKGGVNDNFQ GVLQNVRFVF GTTPEDILRN DATA SEQUENCE KGc 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.157 176.094 0.105 0.000 1.182 12 V CA 0.000 62.438 62.300 0.230 0.000 1.235 12 V CB 0.000 31.888 31.823 0.108 0.000 1.184 13 F N 3.085 123.194 119.950 0.265 0.000 2.325 13 F HA 0.425 4.954 4.527 0.003 0.000 0.369 13 F C 0.483 176.414 175.800 0.219 0.000 1.095 13 F CA -0.645 57.498 58.000 0.239 0.000 1.082 13 F CB 1.273 40.440 39.000 0.278 0.000 1.289 13 F HN 0.491 nan 8.300 nan 0.000 0.462 14 D N 4.892 125.444 120.400 0.253 0.000 2.393 14 D HA 0.104 4.745 4.640 0.002 0.000 0.232 14 D C 1.316 177.725 176.300 0.183 0.000 1.192 14 D CA -0.092 54.027 54.000 0.198 0.000 0.882 14 D CB 0.785 41.676 40.800 0.152 0.000 1.038 14 D HN 0.277 nan 8.370 nan 0.000 0.499 15 I N 3.835 124.491 120.570 0.142 0.000 2.118 15 I HA -0.289 3.882 4.170 0.002 0.000 0.241 15 I C 2.147 178.225 176.117 -0.065 0.000 1.070 15 I CA 1.145 62.461 61.300 0.027 0.000 1.327 15 I CB -1.151 36.798 38.000 -0.085 0.000 1.034 15 I HN 0.472 nan 8.210 nan 0.000 0.405 16 F N 1.111 121.019 119.950 -0.071 0.000 2.126 16 F HA -0.252 4.276 4.527 0.002 0.000 0.299 16 F C 2.723 178.501 175.800 -0.037 0.000 1.096 16 F CA 1.714 59.591 58.000 -0.205 0.000 1.255 16 F CB -0.226 38.502 39.000 -0.453 0.000 0.997 16 F HN 0.187 nan 8.300 nan 0.000 0.479 17 E N 0.718 121.060 120.200 0.236 0.000 2.058 17 E HA -0.226 4.126 4.350 0.002 0.000 0.194 17 E C 2.213 178.895 176.600 0.137 0.000 0.997 17 E CA 1.343 57.854 56.400 0.186 0.000 0.801 17 E CB -0.212 29.580 29.700 0.153 0.000 0.746 17 E HN 0.399 nan 8.360 nan 0.000 0.450 18 L N 0.515 121.810 121.223 0.121 0.000 2.046 18 L HA -0.158 4.183 4.340 0.002 0.000 0.208 18 L C 2.929 179.850 176.870 0.086 0.000 1.077 18 L CA 1.724 56.627 54.840 0.106 0.000 0.747 18 L CB -0.884 41.256 42.059 0.135 0.000 0.896 18 L HN 0.380 nan 8.230 nan 0.000 0.432 19 T N -3.040 111.554 114.554 0.066 0.000 2.962 19 T HA -0.028 4.323 4.350 0.002 0.000 0.270 19 T C 1.538 176.286 174.700 0.081 0.000 1.088 19 T CA 0.807 62.937 62.100 0.049 0.000 1.127 19 T CB -0.259 68.612 68.868 0.006 0.000 0.883 19 T HN 0.545 nan 8.240 nan 0.000 0.493 20 G N 0.792 109.660 108.800 0.114 0.000 2.136 20 G HA2 -0.146 3.815 3.960 0.002 0.000 0.242 20 G HA3 -0.146 3.815 3.960 0.002 0.000 0.242 20 G C 1.085 176.081 174.900 0.159 0.000 0.989 20 G CA 0.372 45.547 45.100 0.126 0.000 0.682 20 G HN 1.151 nan 8.290 nan 0.000 0.522 21 A N -0.091 122.849 122.820 0.200 0.000 2.032 21 A HA 0.224 4.545 4.320 0.002 0.000 0.221 21 A C 2.780 180.568 177.584 0.340 0.000 1.165 21 A CA 2.584 54.776 52.037 0.258 0.000 0.645 21 A CB -0.667 18.493 19.000 0.265 0.000 0.807 21 A HN 1.922 nan 8.150 nan 0.000 0.453 22 A N -0.022 123.009 122.820 0.353 0.000 1.972 22 A HA -0.082 4.240 4.320 0.002 0.000 0.219 22 A C 1.665 179.322 177.584 0.121 0.000 1.169 22 A CA 1.351 53.525 52.037 0.228 0.000 0.635 22 A CB -0.152 18.951 19.000 0.171 0.000 0.810 22 A HN 0.613 nan 8.150 nan 0.000 0.446 23 R N -1.268 119.303 120.500 0.118 0.000 2.647 23 R HA 0.544 4.886 4.340 0.002 0.000 0.295 23 R C -1.072 175.275 176.300 0.079 0.000 1.267 23 R CA -0.376 55.771 56.100 0.079 0.000 1.386 23 R CB -0.240 30.096 30.300 0.059 0.000 1.309 23 R HN 0.084 nan 8.270 nan 0.000 0.692 24 K N 0.254 120.710 120.400 0.093 0.000 2.592 24 K HA 0.427 4.748 4.320 0.002 0.000 0.259 24 K C -0.388 176.265 176.600 0.088 0.000 0.937 24 K CA 0.918 57.254 56.287 0.081 0.000 0.874 24 K CB 1.398 33.945 32.500 0.079 0.000 1.339 24 K HN 0.489 nan 8.250 nan 0.000 0.425 25 G N 1.471 110.313 108.800 0.070 0.000 2.750 25 G HA2 -0.164 3.798 3.960 0.002 0.000 0.228 25 G HA3 -0.164 3.798 3.960 0.002 0.000 0.228 25 G C -0.382 174.563 174.900 0.076 0.000 1.367 25 G CA -0.125 45.017 45.100 0.069 0.000 0.871 25 G HN 0.786 nan 8.290 nan 0.000 0.560 26 S N -1.636 114.110 115.700 0.076 0.000 4.094 26 S HA 0.724 5.195 4.470 0.002 0.000 0.236 26 S C 1.660 176.319 174.600 0.098 0.000 1.056 26 S CA 1.071 59.318 58.200 0.078 0.000 1.564 26 S CB 0.740 63.975 63.200 0.058 0.000 1.097 26 S HN 2.801 nan 8.310 nan 0.000 0.734 27 G N 1.128 109.979 108.800 0.086 0.000 2.186 27 G HA2 -0.270 3.692 3.960 0.002 0.000 0.266 27 G HA3 -0.270 3.692 3.960 0.002 0.000 0.266 27 G C -0.106 174.870 174.900 0.126 0.000 0.982 27 G CA 1.214 46.372 45.100 0.096 0.000 0.670 27 G HN 0.803 nan 8.290 nan 0.000 0.533 28 R N -2.022 118.557 120.500 0.132 0.000 2.710 28 R HA 0.828 5.170 4.340 0.002 0.000 0.270 28 R C -0.813 175.547 176.300 0.100 0.000 1.021 28 R CA -1.196 54.998 56.100 0.157 0.000 0.889 28 R CB 1.000 31.465 30.300 0.276 0.000 1.243 28 R HN 0.173 nan 8.270 nan 0.000 0.464 29 R N 1.727 122.269 120.500 0.070 0.000 2.451 29 R HA 0.434 4.776 4.340 0.002 0.000 0.307 29 R C -0.916 175.340 176.300 -0.073 0.000 0.965 29 R CA -0.793 55.310 56.100 0.005 0.000 0.865 29 R CB 1.159 31.468 30.300 0.016 0.000 1.174 29 R HN 0.695 nan 8.270 nan 0.000 0.455 30 L N 5.510 126.634 121.223 -0.164 0.000 2.477 30 L HA 0.152 4.493 4.340 0.002 0.000 0.272 30 L C 0.519 177.278 176.870 -0.184 0.000 1.157 30 L CA 0.054 54.702 54.840 -0.321 0.000 0.889 30 L CB 0.451 42.319 42.059 -0.317 0.000 1.158 30 L HN 0.414 nan 8.230 nan 0.000 0.473 31 V N 0.468 120.283 119.914 -0.165 0.000 3.165 31 V HA 0.589 4.711 4.120 0.002 0.000 0.307 31 V C -0.375 175.689 176.094 -0.050 0.000 1.281 31 V CA -1.316 60.951 62.300 -0.056 0.000 1.056 31 V CB 1.607 33.449 31.823 0.031 0.000 1.178 31 V HN 0.545 nan 8.190 nan 0.000 0.475 32 K N 0.316 120.723 120.400 0.012 0.000 2.143 32 K HA 0.720 5.041 4.320 0.002 0.000 0.272 32 K C -0.081 176.514 176.600 -0.008 0.000 1.001 32 K CA 0.290 56.567 56.287 -0.016 0.000 0.915 32 K CB 1.426 33.922 32.500 -0.007 0.000 1.047 32 K HN 1.119 nan 8.250 nan 0.000 0.458 33 G N 1.713 110.391 108.800 -0.203 0.000 2.680 33 G HA2 0.318 4.279 3.960 0.002 0.000 0.290 33 G HA3 0.318 4.279 3.960 0.002 0.000 0.290 33 G C -2.287 172.235 174.900 -0.629 0.000 1.355 33 G CA -1.440 43.299 45.100 -0.601 0.000 0.903 33 G HN 0.265 nan 8.290 nan 0.000 0.474 34 P HA -0.101 nan 4.420 nan 0.000 0.216 34 P C 0.231 177.352 177.300 -0.298 0.000 1.154 34 P CA 1.046 63.828 63.100 -0.530 0.000 0.865 34 P CB 0.286 31.681 31.700 -0.509 0.000 0.789 35 D N -0.886 119.351 120.400 -0.272 0.000 2.316 35 D HA 0.046 4.687 4.640 0.002 0.000 0.245 35 D C -1.461 174.754 176.300 -0.142 0.000 1.171 35 D CA -2.333 51.573 54.000 -0.157 0.000 0.856 35 D CB 0.828 41.562 40.800 -0.109 0.000 1.090 35 D HN 0.127 nan 8.370 nan 0.000 0.476 36 P HA -0.042 nan 4.420 nan 0.000 0.236 36 P C 0.547 177.805 177.300 -0.069 0.000 1.177 36 P CA 0.324 63.370 63.100 -0.090 0.000 0.773 36 P CB 0.256 31.912 31.700 -0.074 0.000 0.878 37 S N -1.243 114.423 115.700 -0.058 0.000 2.582 37 S HA 0.281 4.752 4.470 0.002 0.000 0.234 37 S C 0.533 175.115 174.600 -0.030 0.000 0.961 37 S CA -0.246 57.931 58.200 -0.039 0.000 0.953 37 S CB -0.744 62.440 63.200 -0.028 0.000 0.800 37 S HN 0.248 nan 8.310 nan 0.000 0.471 38 S N 0.434 116.109 115.700 -0.041 0.000 2.547 38 S HA 0.629 5.101 4.470 0.002 0.000 0.270 38 S C -3.440 171.125 174.600 -0.057 0.000 1.150 38 S CA -1.328 56.860 58.200 -0.020 0.000 0.850 38 S CB 0.996 64.210 63.200 0.022 0.000 1.118 38 S HN 0.092 nan 8.310 nan 0.000 0.461 39 P HA 0.430 nan 4.420 nan 0.000 0.268 39 P C -0.786 176.372 177.300 -0.236 0.000 1.208 39 P CA -0.119 62.828 63.100 -0.256 0.000 0.777 39 P CB 0.505 31.953 31.700 -0.419 0.000 0.875 40 A N 2.029 124.618 122.820 -0.386 0.000 2.386 40 A HA 0.707 5.028 4.320 0.002 0.000 0.311 40 A C -1.330 176.051 177.584 -0.338 0.000 1.068 40 A CA -0.537 51.434 52.037 -0.111 0.000 0.743 40 A CB 0.790 19.814 19.000 0.041 0.000 1.258 40 A HN 0.339 nan 8.150 nan 0.000 0.429 41 F N 1.166 121.023 119.950 -0.154 0.000 2.445 41 F HA 0.498 5.026 4.527 0.002 0.000 0.348 41 F C 0.578 176.378 175.800 0.001 0.000 1.125 41 F CA -0.458 57.427 58.000 -0.192 0.000 0.983 41 F CB 1.684 40.337 39.000 -0.579 0.000 1.198 41 F HN 0.670 nan 8.300 nan 0.000 0.436 42 R N 4.050 124.647 120.500 0.161 0.000 2.316 42 R HA 0.380 4.721 4.340 0.002 0.000 0.314 42 R C -0.523 175.884 176.300 0.178 0.000 1.069 42 R CA -0.469 55.724 56.100 0.154 0.000 0.959 42 R CB 0.329 30.682 30.300 0.089 0.000 0.987 42 R HN 0.469 nan 8.270 nan 0.000 0.446 43 I N 5.252 125.951 120.570 0.216 0.000 2.396 43 I HA 0.033 4.205 4.170 0.002 0.000 0.289 43 I C 1.002 177.199 176.117 0.133 0.000 1.056 43 I CA 0.407 61.834 61.300 0.211 0.000 1.365 43 I CB 1.136 39.304 38.000 0.280 0.000 1.407 43 I HN 0.822 nan 8.210 nan 0.000 0.509 44 E N 3.276 123.544 120.200 0.113 0.000 2.228 44 E HA 0.081 4.432 4.350 0.002 0.000 0.197 44 E C -0.068 176.570 176.600 0.064 0.000 0.909 44 E CA 0.287 56.731 56.400 0.074 0.000 0.911 44 E CB 0.947 30.686 29.700 0.064 0.000 0.887 44 E HN 0.542 nan 8.360 nan 0.000 0.481 45 D N -0.375 120.069 120.400 0.074 0.000 2.386 45 D HA 0.289 4.931 4.640 0.002 0.000 0.247 45 D C 0.060 176.403 176.300 0.071 0.000 1.336 45 D CA -0.107 53.928 54.000 0.060 0.000 0.976 45 D CB 1.599 42.426 40.800 0.046 0.000 1.257 45 D HN -0.000 nan 8.370 nan 0.000 0.570 46 A N 3.625 126.488 122.820 0.073 0.000 2.076 46 A HA -0.195 4.126 4.320 0.002 0.000 0.220 46 A C 1.587 179.200 177.584 0.048 0.000 1.160 46 A CA 1.059 53.139 52.037 0.072 0.000 0.653 46 A CB -0.126 18.916 19.000 0.069 0.000 0.801 46 A HN 0.536 nan 8.150 nan 0.000 0.455 47 N N 0.053 118.777 118.700 0.040 0.000 2.459 47 N HA -0.003 4.739 4.740 0.002 0.000 0.181 47 N C 1.185 176.715 175.510 0.034 0.000 1.046 47 N CA 0.800 53.869 53.050 0.031 0.000 0.904 47 N CB -0.214 38.288 38.487 0.026 0.000 0.964 47 N HN 0.548 nan 8.380 nan 0.000 0.444 48 L N 0.447 121.697 121.223 0.045 0.000 2.592 48 L HA 0.273 4.614 4.340 0.002 0.000 0.227 48 L C 0.454 177.360 176.870 0.060 0.000 1.127 48 L CA 0.070 54.940 54.840 0.049 0.000 0.884 48 L CB -0.022 42.068 42.059 0.052 0.000 1.065 48 L HN -0.045 nan 8.230 nan 0.000 0.457 49 I N 2.678 123.286 120.570 0.065 0.000 2.416 49 I HA 0.158 4.330 4.170 0.002 0.000 0.288 49 I C -1.717 174.424 176.117 0.040 0.000 1.051 49 I CA -1.856 59.489 61.300 0.075 0.000 1.375 49 I CB 0.805 38.858 38.000 0.090 0.000 1.407 49 I HN -0.152 nan 8.210 nan 0.000 0.516 50 P HA 0.190 nan 4.420 nan 0.000 0.270 50 P C -2.663 174.634 177.300 -0.005 0.000 1.223 50 P CA -1.030 62.085 63.100 0.024 0.000 0.785 50 P CB -0.091 31.632 31.700 0.039 0.000 0.923 51 P HA 0.147 nan 4.420 nan 0.000 0.282 51 P C -0.537 176.739 177.300 -0.039 0.000 1.287 51 P CA -0.459 62.607 63.100 -0.057 0.000 0.792 51 P CB 0.339 31.995 31.700 -0.072 0.000 1.163 52 V N 2.062 121.940 119.914 -0.060 0.000 2.488 52 V HA 0.170 4.291 4.120 0.002 0.000 0.277 52 V C -1.926 174.184 176.094 0.027 0.000 1.046 52 V CA -1.315 60.987 62.300 0.003 0.000 0.986 52 V CB 0.116 31.957 31.823 0.029 0.000 0.989 52 V HN 0.563 nan 8.190 nan 0.000 0.475 53 P HA -0.006 nan 4.420 nan 0.000 0.267 53 P C 0.421 177.780 177.300 0.099 0.000 1.195 53 P CA 0.109 63.247 63.100 0.063 0.000 0.773 53 P CB 0.542 32.282 31.700 0.066 0.000 0.837 54 D N 0.799 121.252 120.400 0.088 0.000 2.183 54 D HA -0.144 4.497 4.640 0.002 0.000 0.203 54 D C 1.342 177.710 176.300 0.113 0.000 0.969 54 D CA 1.167 55.242 54.000 0.125 0.000 0.842 54 D CB -0.366 40.488 40.800 0.089 0.000 0.957 54 D HN 0.544 nan 8.370 nan 0.000 0.484 55 D N 1.096 121.544 120.400 0.080 0.000 2.218 55 D HA -0.173 4.468 4.640 0.002 0.000 0.204 55 D C 1.524 177.876 176.300 0.086 0.000 0.976 55 D CA 0.825 54.863 54.000 0.062 0.000 0.853 55 D CB -0.215 40.614 40.800 0.048 0.000 0.939 55 D HN 0.198 nan 8.370 nan 0.000 0.481 56 K N -0.493 119.982 120.400 0.126 0.000 2.044 56 K HA -0.035 4.287 4.320 0.002 0.000 0.204 56 K C 2.109 178.832 176.600 0.206 0.000 1.049 56 K CA 0.582 56.980 56.287 0.185 0.000 0.945 56 K CB -0.353 32.260 32.500 0.189 0.000 0.724 56 K HN 0.032 nan 8.250 nan 0.000 0.440 57 F N 2.887 122.847 119.950 0.016 0.000 2.126 57 F HA -0.227 4.301 4.527 0.002 0.000 0.299 57 F C 2.423 178.173 175.800 -0.083 0.000 1.096 57 F CA 1.627 59.594 58.000 -0.054 0.000 1.255 57 F CB -0.329 38.640 39.000 -0.051 0.000 0.997 57 F HN -0.019 nan 8.300 nan 0.000 0.479 58 Q N 0.542 120.233 119.800 -0.183 0.000 2.224 58 Q HA -0.151 4.191 4.340 0.002 0.000 0.203 58 Q C 1.804 177.665 176.000 -0.232 0.000 0.970 58 Q CA 1.830 57.464 55.803 -0.282 0.000 0.865 58 Q CB -0.593 28.075 28.738 -0.117 0.000 0.922 58 Q HN 0.403 nan 8.270 nan 0.000 0.445 59 D N -0.186 120.154 120.400 -0.100 0.000 2.117 59 D HA -0.159 4.483 4.640 0.002 0.000 0.197 59 D C 1.834 178.011 176.300 -0.206 0.000 0.987 59 D CA 1.051 55.046 54.000 -0.009 0.000 0.829 59 D CB -0.100 40.845 40.800 0.242 0.000 0.961 59 D HN 0.343 nan 8.370 nan 0.000 0.460 60 L N 0.714 121.632 121.223 -0.508 0.000 2.027 60 L HA -0.148 4.193 4.340 0.002 0.000 0.206 60 L C 2.339 178.756 176.870 -0.755 0.000 1.074 60 L CA 0.898 55.066 54.840 -1.121 0.000 0.745 60 L CB -0.167 41.234 42.059 -1.097 0.000 0.898 60 L HN -0.152 nan 8.230 nan 0.000 0.433 61 V N 0.591 120.120 119.914 -0.641 0.000 2.392 61 V HA -0.319 3.802 4.120 0.002 0.000 0.249 61 V C 2.171 178.066 176.094 -0.331 0.000 1.059 61 V CA 2.120 64.156 62.300 -0.440 0.000 1.051 61 V CB -0.776 30.743 31.823 -0.507 0.000 0.658 61 V HN 0.537 nan 8.190 nan 0.000 0.455 62 D N 0.317 120.522 120.400 -0.324 0.000 2.144 62 D HA -0.096 4.545 4.640 0.002 0.000 0.200 62 D C 2.229 178.343 176.300 -0.310 0.000 0.978 62 D CA 1.570 55.422 54.000 -0.246 0.000 0.833 62 D CB -0.291 40.399 40.800 -0.182 0.000 0.961 62 D HN 0.463 nan 8.370 nan 0.000 0.470 63 A N 0.584 123.103 122.820 -0.502 0.000 1.930 63 A HA -0.109 4.212 4.320 0.002 0.000 0.217 63 A C 2.495 179.720 177.584 -0.599 0.000 1.175 63 A CA 1.080 52.638 52.037 -0.798 0.000 0.627 63 A CB -0.573 17.462 19.000 -1.609 0.000 0.815 63 A HN 0.147 nan 8.150 nan 0.000 0.443 64 V N -0.268 119.408 119.914 -0.397 0.000 2.323 64 V HA -0.210 3.911 4.120 0.002 0.000 0.244 64 V C 2.551 178.558 176.094 -0.144 0.000 1.041 64 V CA 2.145 64.361 62.300 -0.141 0.000 1.025 64 V CB -0.855 30.654 31.823 -0.524 0.000 0.656 64 V HN 0.604 nan 8.190 nan 0.000 0.451 65 R N 0.434 120.831 120.500 -0.172 0.000 2.113 65 R HA -0.202 4.139 4.340 0.002 0.000 0.244 65 R C 2.310 178.560 176.300 -0.083 0.000 1.142 65 R CA 2.597 58.635 56.100 -0.103 0.000 0.953 65 R CB -0.841 29.391 30.300 -0.114 0.000 0.860 65 R HN 0.560 nan 8.270 nan 0.000 0.438 66 T N -0.601 113.890 114.554 -0.105 0.000 2.809 66 T HA -0.078 4.273 4.350 0.002 0.000 0.260 66 T C 1.504 176.193 174.700 -0.019 0.000 1.039 66 T CA 1.344 63.403 62.100 -0.067 0.000 1.141 66 T CB -0.139 68.673 68.868 -0.093 0.000 0.869 66 T HN 0.410 nan 8.240 nan 0.000 0.437 67 E N 0.558 120.769 120.200 0.019 0.000 2.435 67 E HA -0.064 4.288 4.350 0.002 0.000 0.195 67 E C -0.042 176.572 176.600 0.023 0.000 1.029 67 E CA 0.333 56.784 56.400 0.085 0.000 0.865 67 E CB 0.117 29.970 29.700 0.255 0.000 0.833 67 E HN -0.013 nan 8.360 nan 0.000 0.510 68 K N -0.987 119.400 120.400 -0.021 0.000 3.230 68 K HA -0.161 4.161 4.320 0.002 0.000 0.285 68 K C -0.020 176.499 176.600 -0.135 0.000 1.196 68 K CA 0.955 57.202 56.287 -0.066 0.000 0.838 68 K CB -2.152 30.315 32.500 -0.054 0.000 1.262 68 K HN 0.445 nan 8.250 nan 0.000 0.492 69 G N -0.707 108.019 108.800 -0.123 0.000 2.344 69 G HA2 0.518 4.480 3.960 0.002 0.000 0.282 69 G HA3 0.518 4.480 3.960 0.002 0.000 0.282 69 G C -1.478 173.375 174.900 -0.079 0.000 1.281 69 G CA -0.308 44.614 45.100 -0.297 0.000 0.877 69 G HN 0.508 nan 8.290 nan 0.000 0.494 70 F N -2.440 117.384 119.950 -0.211 0.000 2.858 70 F HA 0.839 5.367 4.527 0.003 0.000 0.319 70 F C -1.971 173.741 175.800 -0.146 0.000 1.166 70 F CA -1.431 56.425 58.000 -0.240 0.000 0.899 70 F CB 1.511 40.422 39.000 -0.148 0.000 1.332 70 F HN 0.808 nan 8.300 nan 0.000 0.461 71 L N 2.810 124.141 121.223 0.178 0.000 2.372 71 L HA 0.770 5.111 4.340 0.002 0.000 0.274 71 L C -1.775 175.179 176.870 0.139 0.000 0.988 71 L CA -0.787 54.194 54.840 0.237 0.000 0.833 71 L CB 1.433 43.599 42.059 0.178 0.000 1.236 71 L HN 0.824 nan 8.230 nan 0.000 0.410 72 L N 5.538 126.849 121.223 0.147 0.000 2.307 72 L HA 0.717 5.058 4.340 0.002 0.000 0.284 72 L C -1.551 175.275 176.870 -0.073 0.000 1.023 72 L CA -0.208 54.529 54.840 -0.172 0.000 0.810 72 L CB 1.470 43.361 42.059 -0.279 0.000 1.231 72 L HN 0.509 nan 8.230 nan 0.000 0.423 73 L N 4.752 125.906 121.223 -0.114 0.000 2.342 73 L HA 0.987 5.328 4.340 0.002 0.000 0.271 73 L C -0.409 176.435 176.870 -0.043 0.000 1.008 73 L CA -0.571 54.249 54.840 -0.035 0.000 0.818 73 L CB 1.522 43.576 42.059 -0.008 0.000 1.296 73 L HN 0.868 nan 8.230 nan 0.000 0.427 74 A N 1.048 123.873 122.820 0.008 0.000 2.583 74 A HA 0.729 5.050 4.320 0.002 0.000 0.298 74 A C -1.237 176.403 177.584 0.093 0.000 1.055 74 A CA -0.488 51.566 52.037 0.029 0.000 0.714 74 A CB 1.153 20.136 19.000 -0.028 0.000 1.277 74 A HN 0.483 nan 8.150 nan 0.000 0.406 75 S N 0.942 116.739 115.700 0.161 0.000 2.472 75 S HA 0.859 5.331 4.470 0.002 0.000 0.303 75 S C -0.473 174.368 174.600 0.403 0.000 1.099 75 S CA -0.544 57.832 58.200 0.292 0.000 1.077 75 S CB 1.110 64.466 63.200 0.261 0.000 1.031 75 S HN 1.329 nan 8.310 nan 0.000 0.487 76 L N 0.496 121.955 121.223 0.393 0.000 2.518 76 L HA 0.758 5.100 4.340 0.002 0.000 0.257 76 L C -0.995 175.798 176.870 -0.128 0.000 0.980 76 L CA -1.063 53.864 54.840 0.146 0.000 0.837 76 L CB 2.168 44.275 42.059 0.081 0.000 1.410 76 L HN 0.638 nan 8.230 nan 0.000 0.410 77 R N 2.206 122.444 120.500 -0.437 0.000 2.472 77 R HA 0.373 4.714 4.340 0.002 0.000 0.294 77 R C -1.251 174.931 176.300 -0.197 0.000 1.243 77 R CA -0.325 55.408 56.100 -0.612 0.000 1.023 77 R CB 1.527 30.972 30.300 -1.425 0.000 1.157 77 R HN 0.901 nan 8.270 nan 0.000 0.530 78 Q N 4.025 123.772 119.800 -0.087 0.000 2.222 78 Q HA 0.271 4.612 4.340 0.002 0.000 0.252 78 Q C -0.473 175.389 176.000 -0.230 0.000 0.926 78 Q CA -0.631 55.037 55.803 -0.224 0.000 0.899 78 Q CB 1.729 30.374 28.738 -0.155 0.000 1.250 78 Q HN 0.565 nan 8.270 nan 0.000 0.441 79 M N 3.146 122.575 119.600 -0.285 0.000 2.248 79 M HA 0.091 4.573 4.480 0.002 0.000 0.337 79 M C -0.371 175.839 176.300 -0.150 0.000 1.121 79 M CA -0.252 54.935 55.300 -0.189 0.000 1.155 79 M CB 0.506 32.997 32.600 -0.182 0.000 1.514 79 M HN 0.554 nan 8.290 nan 0.000 0.452 80 K N 4.328 124.667 120.400 -0.103 0.000 2.485 80 K HA 0.025 4.346 4.320 0.002 0.000 0.277 80 K C -0.018 176.539 176.600 -0.073 0.000 0.990 80 K CA -0.010 56.231 56.287 -0.075 0.000 0.994 80 K CB 0.199 32.666 32.500 -0.054 0.000 0.906 80 K HN 0.592 nan 8.250 nan 0.000 0.488 81 K N -0.995 119.371 120.400 -0.058 0.000 3.048 81 K HA -0.182 4.140 4.320 0.002 0.000 0.274 81 K C -0.402 176.162 176.600 -0.061 0.000 1.098 81 K CA 1.700 57.957 56.287 -0.049 0.000 0.807 81 K CB -2.776 29.701 32.500 -0.039 0.000 1.217 81 K HN 1.086 nan 8.250 nan 0.000 0.477 82 T N -2.278 112.224 114.554 -0.087 0.000 2.944 82 T HA 0.611 4.963 4.350 0.002 0.000 0.284 82 T C 0.164 174.810 174.700 -0.090 0.000 1.010 82 T CA -1.017 61.022 62.100 -0.102 0.000 1.025 82 T CB 2.277 71.048 68.868 -0.161 0.000 1.079 82 T HN 0.139 nan 8.240 nan 0.000 0.516 83 R N 0.505 120.960 120.500 -0.076 0.000 2.246 83 R HA 0.582 4.923 4.340 0.002 0.000 0.332 83 R C -0.069 176.202 176.300 -0.049 0.000 0.974 83 R CA -0.597 55.477 56.100 -0.044 0.000 0.837 83 R CB 1.487 31.771 30.300 -0.026 0.000 1.145 83 R HN 0.930 nan 8.270 nan 0.000 0.467 84 G N 1.203 109.994 108.800 -0.014 0.000 2.495 84 G HA2 0.319 4.281 3.960 0.002 0.000 0.318 84 G HA3 0.319 4.281 3.960 0.002 0.000 0.318 84 G C -0.672 174.372 174.900 0.241 0.000 1.257 84 G CA -0.286 44.856 45.100 0.069 0.000 0.962 84 G HN 0.303 nan 8.290 nan 0.000 0.483 85 T N 2.955 117.642 114.554 0.222 0.000 2.767 85 T HA 0.243 4.594 4.350 0.002 0.000 0.288 85 T C 1.685 176.435 174.700 0.083 0.000 0.963 85 T CA -0.410 61.756 62.100 0.110 0.000 1.019 85 T CB 1.208 70.094 68.868 0.029 0.000 0.923 85 T HN 0.321 nan 8.240 nan 0.000 0.468 86 L N 3.137 124.345 121.223 -0.025 0.000 2.007 86 L HA 0.242 4.584 4.340 0.002 0.000 0.205 86 L C 0.788 177.562 176.870 -0.160 0.000 1.073 86 L CA 0.820 55.562 54.840 -0.164 0.000 0.744 86 L CB -0.355 41.613 42.059 -0.152 0.000 0.898 86 L HN 0.464 nan 8.230 nan 0.000 0.435 87 L N -2.996 118.152 121.223 -0.125 0.000 2.568 87 L HA 0.899 5.241 4.340 0.002 0.000 0.257 87 L C -1.452 175.346 176.870 -0.120 0.000 1.024 87 L CA -0.655 54.120 54.840 -0.108 0.000 0.854 87 L CB 1.635 43.661 42.059 -0.055 0.000 1.460 87 L HN -0.046 nan 8.230 nan 0.000 0.409 88 A N 1.536 124.297 122.820 -0.098 0.000 2.589 88 A HA 0.720 5.042 4.320 0.002 0.000 0.296 88 A C -1.860 175.668 177.584 -0.095 0.000 1.062 88 A CA -0.422 51.547 52.037 -0.113 0.000 0.686 88 A CB 1.691 20.623 19.000 -0.113 0.000 1.282 88 A HN 0.542 nan 8.150 nan 0.000 0.404 89 L N 2.516 123.705 121.223 -0.057 0.000 2.272 89 L HA 0.374 4.716 4.340 0.002 0.000 0.284 89 L C 0.486 177.284 176.870 -0.120 0.000 1.045 89 L CA 0.123 54.885 54.840 -0.129 0.000 0.842 89 L CB 0.618 42.652 42.059 -0.042 0.000 1.224 89 L HN 0.796 nan 8.230 nan 0.000 0.430 90 E N 3.450 123.557 120.200 -0.156 0.000 2.216 90 E HA 0.499 4.850 4.350 0.002 0.000 0.279 90 E C -0.525 175.984 176.600 -0.151 0.000 0.997 90 E CA -0.924 55.400 56.400 -0.128 0.000 0.817 90 E CB 1.203 30.834 29.700 -0.114 0.000 1.096 90 E HN 0.312 nan 8.360 nan 0.000 0.393 91 R N 2.241 122.662 120.500 -0.131 0.000 2.537 91 R HA 0.043 4.385 4.340 0.002 0.000 0.280 91 R C 0.964 177.125 176.300 -0.233 0.000 1.058 91 R CA -0.059 55.957 56.100 -0.141 0.000 1.057 91 R CB 0.630 30.869 30.300 -0.101 0.000 0.973 91 R HN 0.617 nan 8.270 nan 0.000 0.438 92 K N 1.375 121.651 120.400 -0.208 0.000 2.097 92 K HA -0.141 4.180 4.320 0.002 0.000 0.206 92 K C 0.260 176.650 176.600 -0.350 0.000 1.049 92 K CA 1.476 57.598 56.287 -0.275 0.000 0.933 92 K CB -0.092 32.327 32.500 -0.136 0.000 0.717 92 K HN 0.646 nan 8.250 nan 0.000 0.442 93 D N 1.206 121.495 120.400 -0.184 0.000 2.608 93 D HA -0.030 4.612 4.640 0.002 0.000 0.224 93 D C -0.441 175.819 176.300 -0.066 0.000 1.123 93 D CA -0.271 53.678 54.000 -0.086 0.000 1.030 93 D CB -0.866 39.917 40.800 -0.028 0.000 1.093 93 D HN 0.076 nan 8.370 nan 0.000 0.497 94 H N 1.312 120.371 119.070 -0.018 0.000 2.912 94 H HA -0.146 4.411 4.556 0.002 0.000 0.204 94 H C 0.706 176.024 175.328 -0.017 0.000 0.651 94 H CA 1.178 57.215 56.048 -0.019 0.000 1.480 94 H CB -0.216 29.536 29.762 -0.016 0.000 1.401 94 H HN 0.659 nan 8.280 nan 0.000 0.409 95 S N 1.203 116.927 115.700 0.040 0.000 3.352 95 S HA 0.275 4.746 4.470 0.002 0.000 0.242 95 S C 0.845 175.447 174.600 0.002 0.000 1.075 95 S CA 0.099 58.313 58.200 0.023 0.000 1.026 95 S CB 1.378 64.583 63.200 0.008 0.000 1.009 95 S HN 0.795 nan 8.310 nan 0.000 0.429 96 G N 0.717 109.506 108.800 -0.019 0.000 2.561 96 G HA2 0.585 4.546 3.960 0.002 0.000 0.310 96 G HA3 0.585 4.546 3.960 0.002 0.000 0.310 96 G C -2.319 172.556 174.900 -0.041 0.000 1.292 96 G CA -0.758 44.327 45.100 -0.025 0.000 0.811 96 G HN 0.348 nan 8.290 nan 0.000 0.482 97 Q N -1.011 118.768 119.800 -0.035 0.000 2.257 97 Q HA 0.558 4.899 4.340 0.002 0.000 0.262 97 Q C 0.513 176.503 176.000 -0.016 0.000 0.997 97 Q CA -0.904 54.876 55.803 -0.038 0.000 0.873 97 Q CB 2.893 31.605 28.738 -0.045 0.000 1.312 97 Q HN 0.643 nan 8.270 nan 0.000 0.450 98 V N 1.098 121.011 119.914 -0.001 0.000 3.565 98 V HA 0.385 4.506 4.120 0.002 0.000 0.260 98 V C -0.650 175.525 176.094 0.136 0.000 1.231 98 V CA 0.629 62.944 62.300 0.026 0.000 1.100 98 V CB 0.263 32.073 31.823 -0.022 0.000 0.807 98 V HN 0.662 nan 8.190 nan 0.000 0.454 99 F N 0.663 120.580 119.950 -0.055 0.000 2.672 99 F HA 0.674 5.203 4.527 0.002 0.000 0.311 99 F C -0.863 174.951 175.800 0.023 0.000 1.113 99 F CA 0.072 58.074 58.000 0.003 0.000 0.996 99 F CB 1.442 40.439 39.000 -0.006 0.000 1.286 99 F HN 0.135 nan 8.300 nan 0.000 0.441 100 S N 3.510 118.707 115.700 -0.839 0.000 2.565 100 S HA 0.863 5.334 4.470 0.002 0.000 0.269 100 S C -2.316 171.851 174.600 -0.722 0.000 1.153 100 S CA -0.804 56.985 58.200 -0.686 0.000 0.835 100 S CB 1.733 64.767 63.200 -0.276 0.000 1.122 100 S HN 0.753 nan 8.310 nan 0.000 0.462 101 V N 1.834 121.488 119.914 -0.433 0.000 2.407 101 V HA 0.613 4.735 4.120 0.002 0.000 0.291 101 V C -0.822 175.213 176.094 -0.098 0.000 1.018 101 V CA -0.537 61.630 62.300 -0.221 0.000 0.842 101 V CB 1.345 33.096 31.823 -0.121 0.000 0.996 101 V HN 0.841 nan 8.190 nan 0.000 0.426 102 V N 3.375 123.260 119.914 -0.048 0.000 2.495 102 V HA 0.463 4.585 4.120 0.002 0.000 0.298 102 V C 0.309 176.426 176.094 0.038 0.000 1.031 102 V CA -0.444 61.859 62.300 0.005 0.000 0.871 102 V CB 2.104 33.923 31.823 -0.005 0.000 0.988 102 V HN 0.824 nan 8.190 nan 0.000 0.432 103 S N 4.270 120.022 115.700 0.088 0.000 2.399 103 S HA 0.234 4.706 4.470 0.002 0.000 0.301 103 S C -0.013 174.621 174.600 0.056 0.000 1.093 103 S CA -0.512 57.744 58.200 0.094 0.000 1.077 103 S CB -0.190 63.118 63.200 0.179 0.000 0.980 103 S HN 0.751 nan 8.310 nan 0.000 0.494 104 N N 4.161 122.879 118.700 0.030 0.000 2.558 104 N HA 0.266 5.008 4.740 0.002 0.000 0.233 104 N C 0.990 176.500 175.510 0.001 0.000 1.038 104 N CA -0.215 52.841 53.050 0.009 0.000 0.934 104 N CB 0.967 39.458 38.487 0.007 0.000 1.175 104 N HN 0.764 nan 8.380 nan 0.000 0.512 105 G N 2.380 111.171 108.800 -0.014 0.000 2.776 105 G HA2 -0.112 3.849 3.960 0.002 0.000 0.209 105 G HA3 -0.112 3.849 3.960 0.002 0.000 0.209 105 G C 1.226 176.114 174.900 -0.020 0.000 1.145 105 G CA 0.400 45.487 45.100 -0.021 0.000 0.791 105 G HN 0.507 nan 8.290 nan 0.000 0.530 106 K N -0.195 120.195 120.400 -0.018 0.000 2.276 106 K HA 0.289 4.611 4.320 0.002 0.000 0.198 106 K C 2.554 179.148 176.600 -0.008 0.000 1.052 106 K CA 0.650 56.928 56.287 -0.015 0.000 0.984 106 K CB 0.312 32.802 32.500 -0.017 0.000 0.836 106 K HN 0.203 nan 8.250 nan 0.000 0.490 107 A N 0.442 123.260 122.820 -0.005 0.000 2.115 107 A HA 0.242 4.563 4.320 0.002 0.000 0.211 107 A C 1.227 178.812 177.584 0.002 0.000 1.169 107 A CA 0.790 52.827 52.037 -0.001 0.000 0.787 107 A CB 0.017 19.018 19.000 0.002 0.000 0.858 107 A HN 0.323 nan 8.150 nan 0.000 0.474 108 G N 0.108 108.909 108.800 0.003 0.000 2.248 108 G HA2 -0.097 3.864 3.960 0.002 0.000 0.263 108 G HA3 -0.097 3.864 3.960 0.002 0.000 0.263 108 G C 0.238 175.145 174.900 0.011 0.000 1.082 108 G CA 0.926 46.030 45.100 0.006 0.000 0.863 108 G HN 1.588 nan 8.290 nan 0.000 0.495 109 T N -3.184 111.379 114.554 0.013 0.000 2.864 109 T HA 0.776 5.127 4.350 0.002 0.000 0.289 109 T C -0.670 174.044 174.700 0.024 0.000 1.082 109 T CA -0.873 61.236 62.100 0.016 0.000 1.009 109 T CB 2.567 71.443 68.868 0.014 0.000 1.234 109 T HN 1.234 nan 8.240 nan 0.000 0.526 110 L N 1.611 122.850 121.223 0.026 0.000 2.316 110 L HA 0.550 4.892 4.340 0.002 0.000 0.280 110 L C -1.441 175.447 176.870 0.030 0.000 1.006 110 L CA -0.325 54.535 54.840 0.034 0.000 0.836 110 L CB 1.058 43.141 42.059 0.041 0.000 1.221 110 L HN 0.635 nan 8.230 nan 0.000 0.418 111 D N 5.991 126.404 120.400 0.022 0.000 2.177 111 D HA 0.424 5.066 4.640 0.002 0.000 0.247 111 D C -0.581 175.727 176.300 0.014 0.000 1.063 111 D CA 0.121 54.133 54.000 0.019 0.000 0.867 111 D CB 2.126 42.932 40.800 0.009 0.000 1.168 111 D HN 0.434 nan 8.370 nan 0.000 0.445 112 L N 1.480 122.730 121.223 0.046 0.000 2.319 112 L HA 0.328 4.669 4.340 0.002 0.000 0.281 112 L C 0.149 177.078 176.870 0.099 0.000 1.005 112 L CA -0.577 54.314 54.840 0.084 0.000 0.828 112 L CB 1.716 43.880 42.059 0.176 0.000 1.227 112 L HN 0.179 nan 8.230 nan 0.000 0.415 113 S N 3.971 119.699 115.700 0.046 0.000 2.478 113 S HA 0.799 5.270 4.470 0.002 0.000 0.312 113 S C -0.926 173.805 174.600 0.217 0.000 1.094 113 S CA -0.433 57.820 58.200 0.089 0.000 1.081 113 S CB 0.901 64.103 63.200 0.005 0.000 1.007 113 S HN 0.383 nan 8.310 nan 0.000 0.475 114 L N 4.095 125.467 121.223 0.248 0.000 2.409 114 L HA 0.481 4.823 4.340 0.002 0.000 0.272 114 L C -0.177 176.793 176.870 0.168 0.000 0.980 114 L CA -0.149 54.860 54.840 0.280 0.000 0.826 114 L CB 2.203 44.437 42.059 0.291 0.000 1.268 114 L HN 0.583 nan 8.230 nan 0.000 0.407 115 T N 2.760 117.380 114.554 0.111 0.000 2.770 115 T HA 0.622 4.973 4.350 0.002 0.000 0.297 115 T C -0.432 174.291 174.700 0.040 0.000 0.997 115 T CA -0.387 61.736 62.100 0.039 0.000 0.949 115 T CB 1.056 69.929 68.868 0.008 0.000 0.941 115 T HN 0.179 nan 8.240 nan 0.000 0.457 116 V N 5.629 125.569 119.914 0.045 0.000 2.407 116 V HA 0.335 4.457 4.120 0.002 0.000 0.291 116 V C -0.191 175.918 176.094 0.024 0.000 1.018 116 V CA -1.035 61.294 62.300 0.048 0.000 0.842 116 V CB 1.225 33.103 31.823 0.091 0.000 0.996 116 V HN 1.085 nan 8.190 nan 0.000 0.426 117 Q N 3.760 123.566 119.800 0.010 0.000 2.443 117 Q HA -0.170 4.171 4.340 0.002 0.000 0.362 117 Q C 0.762 176.756 176.000 -0.010 0.000 1.423 117 Q CA 1.343 57.147 55.803 0.002 0.000 1.037 117 Q CB -2.026 26.719 28.738 0.011 0.000 1.208 117 Q HN 1.861 nan 8.270 nan 0.000 0.334 118 G N 0.447 109.236 108.800 -0.020 0.000 2.216 118 G HA2 -0.439 3.522 3.960 0.002 0.000 0.269 118 G HA3 -0.439 3.522 3.960 0.002 0.000 0.269 118 G C 0.130 174.997 174.900 -0.056 0.000 0.981 118 G CA 0.828 45.909 45.100 -0.031 0.000 0.658 118 G HN 0.725 nan 8.290 nan 0.000 0.539 119 K N 0.455 120.810 120.400 -0.074 0.000 2.339 119 K HA 0.411 4.733 4.320 0.002 0.000 0.264 119 K C -0.018 176.424 176.600 -0.262 0.000 0.986 119 K CA -0.550 55.633 56.287 -0.173 0.000 0.866 119 K CB 0.740 33.151 32.500 -0.150 0.000 1.103 119 K HN 0.286 nan 8.250 nan 0.000 0.441 120 Q N 3.449 123.082 119.800 -0.277 0.000 2.278 120 Q HA 0.174 4.516 4.340 0.002 0.000 0.257 120 Q C -1.364 174.448 176.000 -0.314 0.000 0.928 120 Q CA -0.491 55.190 55.803 -0.204 0.000 0.932 120 Q CB 0.789 29.470 28.738 -0.094 0.000 1.221 120 Q HN 0.646 nan 8.270 nan 0.000 0.434 121 H N 1.337 120.431 119.070 0.041 0.000 2.529 121 H HA 0.531 5.088 4.556 0.002 0.000 0.348 121 H C -1.154 174.204 175.328 0.050 0.000 1.079 121 H CA -0.808 55.265 56.048 0.042 0.000 1.198 121 H CB 1.952 31.741 29.762 0.046 0.000 1.521 121 H HN 0.318 nan 8.280 nan 0.000 0.514 122 V N 4.119 124.131 119.914 0.163 0.000 2.531 122 V HA 0.348 4.469 4.120 0.002 0.000 0.301 122 V C -0.767 175.378 176.094 0.085 0.000 1.034 122 V CA -0.742 61.619 62.300 0.102 0.000 0.865 122 V CB 1.988 33.846 31.823 0.058 0.000 0.995 122 V HN 0.490 nan 8.190 nan 0.000 0.424 123 V N 3.994 123.952 119.914 0.074 0.000 2.735 123 V HA 0.715 4.836 4.120 0.002 0.000 0.310 123 V C -0.190 175.928 176.094 0.041 0.000 1.061 123 V CA 0.010 62.341 62.300 0.051 0.000 0.913 123 V CB 2.768 34.618 31.823 0.045 0.000 1.005 123 V HN 0.916 nan 8.190 nan 0.000 0.428 124 S N 4.316 120.033 115.700 0.028 0.000 2.451 124 S HA 0.577 5.049 4.470 0.002 0.000 0.301 124 S C -0.580 174.030 174.600 0.016 0.000 1.116 124 S CA -0.439 57.774 58.200 0.022 0.000 1.093 124 S CB 1.604 64.814 63.200 0.017 0.000 1.017 124 S HN 0.644 nan 8.310 nan 0.000 0.482 125 V N 4.439 124.363 119.914 0.016 0.000 2.389 125 V HA 0.184 4.305 4.120 0.002 0.000 0.264 125 V C 0.654 176.750 176.094 0.004 0.000 1.049 125 V CA -0.375 61.929 62.300 0.006 0.000 0.932 125 V CB 0.432 32.260 31.823 0.007 0.000 1.011 125 V HN 0.803 nan 8.190 nan 0.000 0.475 126 E N 3.621 123.821 120.200 -0.001 0.000 2.392 126 E HA 0.202 4.553 4.350 0.002 0.000 0.259 126 E C 0.250 176.849 176.600 -0.001 0.000 1.108 126 E CA -0.245 56.155 56.400 -0.000 0.000 0.916 126 E CB 0.435 30.134 29.700 -0.002 0.000 0.989 126 E HN 0.690 nan 8.360 nan 0.000 0.432 127 E N -0.942 119.259 120.200 0.002 0.000 2.389 127 E HA -0.237 4.114 4.350 0.002 0.000 0.243 127 E C -0.862 175.743 176.600 0.008 0.000 1.154 127 E CA 0.361 56.764 56.400 0.004 0.000 0.723 127 E CB -1.261 28.439 29.700 0.001 0.000 1.261 127 E HN 0.467 nan 8.360 nan 0.000 0.390 128 A N 1.276 124.104 122.820 0.013 0.000 3.218 128 A HA 0.377 4.699 4.320 0.002 0.000 0.321 128 A C -0.231 177.368 177.584 0.027 0.000 1.012 128 A CA -0.553 51.496 52.037 0.021 0.000 0.948 128 A CB 0.363 19.376 19.000 0.023 0.000 1.050 128 A HN 0.153 nan 8.150 nan 0.000 0.492 129 L N 1.269 122.506 121.223 0.024 0.000 2.407 129 L HA 0.355 4.697 4.340 0.002 0.000 0.282 129 L C 0.446 177.336 176.870 0.032 0.000 1.110 129 L CA 0.227 55.080 54.840 0.022 0.000 0.863 129 L CB 0.066 42.134 42.059 0.015 0.000 1.207 129 L HN 0.586 nan 8.230 nan 0.000 0.454 130 L N 4.607 125.853 121.223 0.038 0.000 2.672 130 L HA 0.320 4.662 4.340 0.002 0.000 0.236 130 L C 1.564 178.457 176.870 0.038 0.000 1.092 130 L CA 0.280 55.153 54.840 0.054 0.000 0.887 130 L CB 0.005 42.114 42.059 0.083 0.000 1.168 130 L HN 0.748 nan 8.230 nan 0.000 0.502 131 A N 1.204 124.031 122.820 0.013 0.000 2.604 131 A HA 0.181 4.502 4.320 0.002 0.000 0.248 131 A C 0.901 178.465 177.584 -0.034 0.000 1.466 131 A CA 0.107 52.128 52.037 -0.025 0.000 1.222 131 A CB -1.322 17.652 19.000 -0.043 0.000 0.945 131 A HN 0.354 nan 8.150 nan 0.000 0.600 132 T N -3.707 110.836 114.554 -0.019 0.000 2.922 132 T HA 0.473 4.825 4.350 0.002 0.000 0.285 132 T C 0.964 175.635 174.700 -0.048 0.000 1.005 132 T CA 0.060 62.147 62.100 -0.021 0.000 1.061 132 T CB 1.691 70.559 68.868 0.000 0.000 1.007 132 T HN 0.425 nan 8.240 nan 0.000 0.502 133 G N 1.478 110.245 108.800 -0.056 0.000 3.340 133 G HA2 0.285 4.246 3.960 0.002 0.000 0.240 133 G HA3 0.285 4.246 3.960 0.002 0.000 0.240 133 G C 0.115 174.953 174.900 -0.103 0.000 1.327 133 G CA -0.353 44.694 45.100 -0.088 0.000 1.170 133 G HN 0.764 nan 8.290 nan 0.000 0.520 134 Q N -1.263 118.489 119.800 -0.080 0.000 2.433 134 Q HA 0.325 4.667 4.340 0.002 0.000 0.279 134 Q C -1.082 174.891 176.000 -0.046 0.000 1.105 134 Q CA -1.180 54.590 55.803 -0.055 0.000 0.815 134 Q CB 1.778 30.539 28.738 0.038 0.000 1.403 134 Q HN 0.366 nan 8.270 nan 0.000 0.435 135 W N 1.745 123.079 121.300 0.056 0.000 2.343 135 W HA 0.084 4.746 4.660 0.002 0.000 0.337 135 W C 0.293 176.847 176.519 0.058 0.000 1.320 135 W CA 0.699 58.082 57.345 0.062 0.000 1.290 135 W CB 0.341 29.831 29.460 0.050 0.000 1.206 135 W HN 0.263 nan 8.180 nan 0.000 0.565 136 K N 1.903 122.506 120.400 0.338 0.000 2.469 136 K HA 0.497 4.818 4.320 0.002 0.000 0.254 136 K C -0.944 175.791 176.600 0.225 0.000 0.939 136 K CA -0.844 55.577 56.287 0.223 0.000 0.812 136 K CB 2.056 34.643 32.500 0.146 0.000 1.301 136 K HN 0.165 nan 8.250 nan 0.000 0.433 137 S N 2.311 118.108 115.700 0.161 0.000 2.473 137 S HA 0.545 5.017 4.470 0.002 0.000 0.307 137 S C -0.576 174.089 174.600 0.108 0.000 1.094 137 S CA -0.845 57.433 58.200 0.130 0.000 1.070 137 S CB 0.474 63.731 63.200 0.094 0.000 1.019 137 S HN 0.536 nan 8.310 nan 0.000 0.480 138 I N 0.053 120.682 120.570 0.098 0.000 2.648 138 I HA 0.773 4.944 4.170 0.002 0.000 0.304 138 I C -0.757 175.418 176.117 0.097 0.000 1.009 138 I CA -0.502 60.858 61.300 0.101 0.000 1.114 138 I CB 2.294 40.347 38.000 0.088 0.000 1.293 138 I HN 0.331 nan 8.210 nan 0.000 0.449 139 T N 6.647 121.286 114.554 0.141 0.000 2.963 139 T HA 0.381 4.733 4.350 0.002 0.000 0.328 139 T C -0.577 174.255 174.700 0.220 0.000 1.048 139 T CA -0.323 61.866 62.100 0.149 0.000 1.033 139 T CB 0.740 69.680 68.868 0.119 0.000 1.010 139 T HN 0.458 nan 8.240 nan 0.000 0.469 140 L N 4.492 125.822 121.223 0.178 0.000 2.272 140 L HA 0.609 4.950 4.340 0.002 0.000 0.289 140 L C -1.299 175.716 176.870 0.242 0.000 1.032 140 L CA -0.777 54.178 54.840 0.191 0.000 0.810 140 L CB 0.690 42.849 42.059 0.167 0.000 1.205 140 L HN 0.554 nan 8.230 nan 0.000 0.422 141 F N 5.905 125.873 119.950 0.031 0.000 2.375 141 F HA 0.452 4.980 4.527 0.002 0.000 0.361 141 F C -0.751 174.951 175.800 -0.162 0.000 1.117 141 F CA -0.706 57.269 58.000 -0.043 0.000 1.037 141 F CB 1.345 40.366 39.000 0.036 0.000 1.192 141 F HN 0.037 nan 8.300 nan 0.000 0.452 142 V N 6.267 125.662 119.914 -0.866 0.000 2.409 142 V HA 0.505 4.626 4.120 0.002 0.000 0.291 142 V C -0.748 174.740 176.094 -1.011 0.000 1.020 142 V CA -0.594 61.162 62.300 -0.908 0.000 0.848 142 V CB 1.498 32.672 31.823 -1.082 0.000 0.990 142 V HN 0.738 nan 8.190 nan 0.000 0.430 143 Q N 3.116 122.477 119.800 -0.732 0.000 2.289 143 Q HA 0.537 4.878 4.340 0.002 0.000 0.270 143 Q C -0.129 175.695 176.000 -0.292 0.000 1.038 143 Q CA -0.181 55.308 55.803 -0.524 0.000 0.812 143 Q CB 1.928 30.341 28.738 -0.541 0.000 1.300 143 Q HN 0.772 nan 8.270 nan 0.000 0.427 144 E N 1.432 121.508 120.200 -0.207 0.000 3.229 144 E HA -0.273 4.079 4.350 0.002 0.000 0.354 144 E C -0.752 175.774 176.600 -0.124 0.000 1.487 144 E CA 2.375 58.700 56.400 -0.125 0.000 1.617 144 E CB -0.792 28.853 29.700 -0.092 0.000 1.768 144 E HN 0.955 nan 8.360 nan 0.000 0.497 145 D N 1.126 121.469 120.400 -0.095 0.000 2.615 145 D HA 0.189 4.831 4.640 0.002 0.000 0.236 145 D C -0.200 176.049 176.300 -0.085 0.000 1.233 145 D CA -0.002 53.951 54.000 -0.079 0.000 0.829 145 D CB -0.229 40.538 40.800 -0.056 0.000 1.024 145 D HN 0.250 nan 8.370 nan 0.000 0.490 146 R N 0.045 120.469 120.500 -0.126 0.000 2.534 146 R HA 0.757 5.098 4.340 0.002 0.000 0.301 146 R C -1.012 175.193 176.300 -0.159 0.000 0.961 146 R CA -0.895 55.137 56.100 -0.114 0.000 0.871 146 R CB 2.396 32.642 30.300 -0.091 0.000 1.170 146 R HN 0.112 nan 8.270 nan 0.000 0.446 147 A N 2.985 125.747 122.820 -0.098 0.000 2.319 147 A HA 0.393 4.714 4.320 0.002 0.000 0.310 147 A C -0.905 176.655 177.584 -0.041 0.000 1.152 147 A CA -0.689 51.294 52.037 -0.089 0.000 0.783 147 A CB 1.209 20.184 19.000 -0.041 0.000 1.184 147 A HN 0.672 nan 8.150 nan 0.000 0.474 148 Q N 1.220 121.021 119.800 0.002 0.000 2.331 148 Q HA 0.558 4.899 4.340 0.002 0.000 0.267 148 Q C -1.518 174.477 176.000 -0.009 0.000 1.006 148 Q CA -0.711 55.089 55.803 -0.004 0.000 0.818 148 Q CB 2.646 31.458 28.738 0.122 0.000 1.276 148 Q HN 0.645 nan 8.270 nan 0.000 0.450 149 L N 2.849 123.986 121.223 -0.143 0.000 2.341 149 L HA 0.501 4.843 4.340 0.002 0.000 0.278 149 L C -1.935 174.813 176.870 -0.204 0.000 1.005 149 L CA -0.422 54.376 54.840 -0.071 0.000 0.818 149 L CB 1.032 43.080 42.059 -0.018 0.000 1.259 149 L HN 0.473 nan 8.230 nan 0.000 0.418 150 Y N 5.480 125.809 120.300 0.047 0.000 2.331 150 Y HA 0.557 5.108 4.550 0.002 0.000 0.334 150 Y C -0.253 175.669 175.900 0.037 0.000 0.960 150 Y CA -0.597 57.524 58.100 0.034 0.000 1.130 150 Y CB 1.551 40.024 38.460 0.022 0.000 1.164 150 Y HN 0.404 nan 8.280 nan 0.000 0.458 151 I N 4.709 125.379 120.570 0.167 0.000 2.304 151 I HA 0.137 4.308 4.170 0.002 0.000 0.291 151 I C 0.024 176.212 176.117 0.119 0.000 1.018 151 I CA -0.059 61.315 61.300 0.123 0.000 1.260 151 I CB 0.630 38.682 38.000 0.087 0.000 1.390 151 I HN 0.789 nan 8.210 nan 0.000 0.475 152 D N 3.302 123.766 120.400 0.107 0.000 3.927 152 D HA -0.308 4.334 4.640 0.002 0.000 0.142 152 D C 0.698 177.042 176.300 0.074 0.000 0.830 152 D CA 1.753 55.802 54.000 0.082 0.000 1.091 152 D CB -0.523 40.324 40.800 0.077 0.000 0.495 152 D HN 0.585 nan 8.370 nan 0.000 0.489 153 c N 2.331 120.971 118.600 0.067 0.000 3.243 153 c HA 0.139 4.710 4.570 0.002 0.000 0.286 153 c C 0.678 174.818 174.090 0.083 0.000 1.373 153 c CA -0.393 55.970 56.329 0.058 0.000 1.749 153 c CB -0.824 41.703 42.510 0.029 0.000 2.313 153 c HN 0.285 nan 8.230 nan 0.000 0.644 154 E N 1.277 121.534 120.200 0.095 0.000 2.391 154 E HA 0.225 4.576 4.350 0.002 0.000 0.255 154 E C -0.555 176.122 176.600 0.128 0.000 1.187 154 E CA -0.266 56.187 56.400 0.088 0.000 0.941 154 E CB 0.862 30.602 29.700 0.066 0.000 1.010 154 E HN 0.342 nan 8.360 nan 0.000 0.458 155 K N 0.649 121.103 120.400 0.091 0.000 2.440 155 K HA 0.006 4.327 4.320 0.002 0.000 0.270 155 K C 0.496 177.100 176.600 0.006 0.000 0.980 155 K CA -0.039 56.299 56.287 0.085 0.000 0.953 155 K CB 0.367 32.893 32.500 0.044 0.000 0.925 155 K HN 0.526 nan 8.250 nan 0.000 0.497 156 M N 2.371 121.908 119.600 -0.105 0.000 2.249 156 M HA -0.015 4.466 4.480 0.002 0.000 0.340 156 M C -0.584 175.564 176.300 -0.253 0.000 1.166 156 M CA 0.815 55.829 55.300 -0.475 0.000 1.115 156 M CB 0.590 32.773 32.600 -0.695 0.000 1.606 156 M HN 0.404 nan 8.290 nan 0.000 0.448 157 E N 3.526 123.573 120.200 -0.255 0.000 2.238 157 E HA 0.493 4.844 4.350 0.002 0.000 0.267 157 E C -1.357 175.169 176.600 -0.123 0.000 0.887 157 E CA -0.699 55.622 56.400 -0.131 0.000 0.769 157 E CB 1.826 31.479 29.700 -0.079 0.000 1.187 157 E HN 0.684 nan 8.360 nan 0.000 0.416 158 N N 0.137 118.792 118.700 -0.076 0.000 2.312 158 N HA 0.788 5.529 4.740 0.002 0.000 0.296 158 N C -1.265 174.225 175.510 -0.033 0.000 1.193 158 N CA -0.634 52.382 53.050 -0.057 0.000 0.773 158 N CB 2.193 40.651 38.487 -0.048 0.000 1.435 158 N HN 0.515 nan 8.380 nan 0.000 0.484 159 A N 0.205 123.009 122.820 -0.027 0.000 2.566 159 A HA 0.493 4.815 4.320 0.002 0.000 0.297 159 A C -1.417 176.155 177.584 -0.020 0.000 1.059 159 A CA -0.807 51.220 52.037 -0.016 0.000 0.691 159 A CB 1.182 20.180 19.000 -0.003 0.000 1.282 159 A HN 0.625 nan 8.150 nan 0.000 0.401 160 E N 2.767 122.956 120.200 -0.018 0.000 2.166 160 E HA 0.633 4.985 4.350 0.002 0.000 0.275 160 E C -0.860 175.727 176.600 -0.022 0.000 0.941 160 E CA -0.721 55.663 56.400 -0.026 0.000 0.784 160 E CB 1.693 31.375 29.700 -0.029 0.000 1.115 160 E HN 0.552 nan 8.360 nan 0.000 0.399 161 L N 2.181 123.388 121.223 -0.026 0.000 2.464 161 L HA 0.047 4.388 4.340 0.002 0.000 0.264 161 L C 0.807 177.643 176.870 -0.056 0.000 1.199 161 L CA 0.149 54.980 54.840 -0.016 0.000 0.818 161 L CB 0.374 42.433 42.059 0.001 0.000 1.102 161 L HN 0.709 nan 8.230 nan 0.000 0.473 162 D N -0.463 119.877 120.400 -0.099 0.000 2.249 162 D HA -0.003 4.638 4.640 0.002 0.000 0.205 162 D C -0.133 176.056 176.300 -0.185 0.000 0.962 162 D CA 0.574 54.444 54.000 -0.216 0.000 0.860 162 D CB 0.508 41.007 40.800 -0.503 0.000 0.955 162 D HN 0.262 nan 8.370 nan 0.000 0.505 163 V N -2.732 117.121 119.914 -0.101 0.000 2.962 163 V HA 0.601 4.722 4.120 0.002 0.000 0.313 163 V C -2.817 173.271 176.094 -0.010 0.000 1.099 163 V CA -2.327 59.950 62.300 -0.039 0.000 0.971 163 V CB 1.982 33.817 31.823 0.019 0.000 1.028 163 V HN -0.211 nan 8.190 nan 0.000 0.430 164 P HA 0.148 nan 4.420 nan 0.000 0.268 164 P C 0.814 178.118 177.300 0.006 0.000 1.205 164 P CA 0.061 63.150 63.100 -0.019 0.000 0.771 164 P CB 1.224 32.911 31.700 -0.021 0.000 0.858 165 I N 3.139 123.697 120.570 -0.021 0.000 2.194 165 I HA -0.293 3.879 4.170 0.002 0.000 0.246 165 I C 2.253 178.440 176.117 0.118 0.000 1.093 165 I CA 1.805 63.118 61.300 0.022 0.000 1.355 165 I CB -0.796 37.136 38.000 -0.113 0.000 1.046 165 I HN 0.410 nan 8.210 nan 0.000 0.413 166 Q N 0.243 120.070 119.800 0.045 0.000 2.364 166 Q HA -0.154 4.188 4.340 0.002 0.000 0.209 166 Q C 1.964 178.029 176.000 0.108 0.000 0.977 166 Q CA 1.727 57.582 55.803 0.087 0.000 0.885 166 Q CB -1.228 27.514 28.738 0.006 0.000 0.941 166 Q HN 0.700 nan 8.270 nan 0.000 0.464 167 S N -0.170 115.575 115.700 0.075 0.000 2.423 167 S HA -0.050 4.421 4.470 0.002 0.000 0.231 167 S C 1.939 176.570 174.600 0.052 0.000 1.014 167 S CA 0.842 59.073 58.200 0.052 0.000 0.965 167 S CB -0.314 62.911 63.200 0.041 0.000 0.785 167 S HN 0.184 nan 8.310 nan 0.000 0.495 168 V N 0.149 120.106 119.914 0.072 0.000 2.535 168 V HA 0.235 4.356 4.120 0.002 0.000 0.246 168 V C 0.558 176.575 176.094 -0.129 0.000 1.045 168 V CA 0.760 63.048 62.300 -0.020 0.000 1.058 168 V CB -0.582 31.217 31.823 -0.041 0.000 0.689 168 V HN 0.535 nan 8.190 nan 0.000 0.461 169 F N 2.083 121.992 119.950 -0.069 0.000 2.661 169 F HA 0.205 4.734 4.527 0.002 0.000 0.356 169 F C 1.296 177.034 175.800 -0.102 0.000 1.244 169 F CA -0.382 57.554 58.000 -0.106 0.000 1.290 169 F CB -0.725 38.188 39.000 -0.146 0.000 1.677 169 F HN 0.119 nan 8.300 nan 0.000 0.649 170 T N -2.546 112.002 114.554 -0.010 0.000 2.788 170 T HA 0.189 4.540 4.350 0.002 0.000 0.287 170 T C 1.609 176.284 174.700 -0.042 0.000 1.007 170 T CA -0.778 61.312 62.100 -0.018 0.000 1.005 170 T CB 1.162 70.014 68.868 -0.026 0.000 1.012 170 T HN 0.485 nan 8.240 nan 0.000 0.530 171 R N 0.288 120.765 120.500 -0.039 0.000 2.152 171 R HA -0.100 4.241 4.340 0.002 0.000 0.232 171 R C 1.565 177.832 176.300 -0.054 0.000 1.117 171 R CA 1.874 57.943 56.100 -0.051 0.000 0.981 171 R CB -0.356 29.921 30.300 -0.039 0.000 0.870 171 R HN 0.926 nan 8.270 nan 0.000 0.451 172 D N -0.903 119.473 120.400 -0.041 0.000 2.354 172 D HA -0.077 4.564 4.640 0.002 0.000 0.209 172 D C 1.858 178.145 176.300 -0.022 0.000 1.015 172 D CA -0.027 53.956 54.000 -0.029 0.000 0.867 172 D CB -0.213 40.575 40.800 -0.020 0.000 0.933 172 D HN 0.102 nan 8.370 nan 0.000 0.520 173 L N 0.462 121.664 121.223 -0.036 0.000 2.119 173 L HA -0.388 3.954 4.340 0.002 0.000 0.226 173 L C 2.418 179.362 176.870 0.123 0.000 1.093 173 L CA 2.043 56.885 54.840 0.004 0.000 0.806 173 L CB -0.556 41.458 42.059 -0.076 0.000 0.902 173 L HN 0.304 nan 8.230 nan 0.000 0.444 174 A N -1.977 120.897 122.820 0.091 0.000 2.019 174 A HA -0.177 4.145 4.320 0.002 0.000 0.219 174 A C 2.283 179.940 177.584 0.122 0.000 1.164 174 A CA 2.013 54.186 52.037 0.226 0.000 0.644 174 A CB -0.366 18.707 19.000 0.122 0.000 0.805 174 A HN 0.485 nan 8.150 nan 0.000 0.449 175 S N -0.943 114.789 115.700 0.054 0.000 2.528 175 S HA 0.096 4.567 4.470 0.002 0.000 0.219 175 S C 1.462 176.067 174.600 0.007 0.000 0.985 175 S CA 0.848 59.063 58.200 0.025 0.000 0.914 175 S CB -0.250 62.956 63.200 0.011 0.000 0.776 175 S HN 0.791 nan 8.310 nan 0.000 0.526 176 I N -2.357 118.217 120.570 0.006 0.000 4.139 176 I HA 0.627 4.798 4.170 0.002 0.000 0.335 176 I C 0.176 176.268 176.117 -0.043 0.000 1.327 176 I CA -0.448 60.839 61.300 -0.021 0.000 1.112 176 I CB 0.520 38.507 38.000 -0.021 0.000 1.058 176 I HN 0.074 nan 8.210 nan 0.000 0.396 177 A N 1.857 124.663 122.820 -0.022 0.000 2.604 177 A HA 0.834 5.155 4.320 0.002 0.000 0.295 177 A C -0.998 176.494 177.584 -0.152 0.000 1.067 177 A CA -0.887 51.100 52.037 -0.083 0.000 0.683 177 A CB 1.344 20.300 19.000 -0.072 0.000 1.281 177 A HN 0.354 nan 8.150 nan 0.000 0.407 178 R N 0.856 121.189 120.500 -0.280 0.000 2.750 178 R HA 0.747 5.088 4.340 0.002 0.000 0.281 178 R C -1.367 174.592 176.300 -0.569 0.000 0.972 178 R CA -0.855 54.988 56.100 -0.428 0.000 0.912 178 R CB 1.551 31.715 30.300 -0.226 0.000 1.187 178 R HN 0.602 nan 8.270 nan 0.000 0.464 179 L N 2.357 123.103 121.223 -0.794 0.000 2.369 179 L HA 0.303 4.644 4.340 0.002 0.000 0.279 179 L C -0.590 176.116 176.870 -0.273 0.000 1.108 179 L CA 0.222 54.726 54.840 -0.559 0.000 0.852 179 L CB 0.267 41.992 42.059 -0.555 0.000 1.169 179 L HN 0.511 nan 8.230 nan 0.000 0.452 180 R N 5.668 126.049 120.500 -0.199 0.000 2.494 180 R HA 0.453 4.794 4.340 0.002 0.000 0.305 180 R C -0.770 175.443 176.300 -0.144 0.000 0.959 180 R CA -0.838 55.175 56.100 -0.146 0.000 0.864 180 R CB 1.917 32.150 30.300 -0.112 0.000 1.159 180 R HN 0.763 nan 8.270 nan 0.000 0.446 181 I N 1.272 121.731 120.570 -0.186 0.000 2.440 181 I HA 0.218 4.389 4.170 0.002 0.000 0.294 181 I C 0.904 176.919 176.117 -0.169 0.000 0.995 181 I CA 0.791 61.931 61.300 -0.265 0.000 1.306 181 I CB 1.217 38.881 38.000 -0.560 0.000 1.407 181 I HN 0.924 nan 8.210 nan 0.000 0.501 182 A N 4.468 127.205 122.820 -0.139 0.000 3.420 182 A HA -0.319 4.002 4.320 0.002 0.000 0.269 182 A C 0.731 178.346 177.584 0.051 0.000 1.122 182 A CA 1.724 53.761 52.037 0.001 0.000 1.023 182 A CB -2.014 17.036 19.000 0.083 0.000 1.099 182 A HN 0.744 nan 8.150 nan 0.000 0.860 183 K N 0.006 120.403 120.400 -0.005 0.000 2.263 183 K HA 0.508 4.829 4.320 0.002 0.000 0.272 183 K C 0.832 177.426 176.600 -0.010 0.000 1.033 183 K CA 0.252 56.541 56.287 0.003 0.000 0.884 183 K CB 0.561 33.053 32.500 -0.013 0.000 1.107 183 K HN 0.506 nan 8.250 nan 0.000 0.460 184 G N 1.639 110.442 108.800 0.006 0.000 2.641 184 G HA2 0.378 4.340 3.960 0.002 0.000 0.239 184 G HA3 0.378 4.340 3.960 0.002 0.000 0.239 184 G C -0.406 174.487 174.900 -0.012 0.000 1.402 184 G CA -0.917 44.179 45.100 -0.007 0.000 1.046 184 G HN 0.619 nan 8.290 nan 0.000 0.565 185 G N -1.181 107.611 108.800 -0.014 0.000 3.161 185 G HA2 0.498 4.460 3.960 0.002 0.000 0.328 185 G HA3 0.498 4.460 3.960 0.002 0.000 0.328 185 G C 0.622 175.518 174.900 -0.007 0.000 1.037 185 G CA 0.419 45.512 45.100 -0.012 0.000 1.416 185 G HN 1.395 nan 8.290 nan 0.000 0.486 186 V N 0.727 120.639 119.914 -0.003 0.000 1.641 186 V HA -0.290 3.832 4.120 0.002 0.000 0.051 186 V C 1.117 177.208 176.094 -0.005 0.000 0.896 186 V CA 1.948 64.246 62.300 -0.003 0.000 1.748 186 V CB -1.732 30.089 31.823 -0.004 0.000 1.701 186 V HN 0.721 nan 8.190 nan 0.000 0.822 187 N N -1.028 117.668 118.700 -0.007 0.000 2.127 187 N HA 0.089 4.831 4.740 0.002 0.000 0.229 187 N C -0.159 175.343 175.510 -0.013 0.000 1.374 187 N CA 0.536 53.580 53.050 -0.011 0.000 0.763 187 N CB 0.798 39.277 38.487 -0.013 0.000 1.269 187 N HN 0.589 nan 8.380 nan 0.000 0.516 188 D N 0.096 120.492 120.400 -0.006 0.000 2.623 188 D HA 0.167 4.808 4.640 0.002 0.000 0.252 188 D C -0.210 176.103 176.300 0.021 0.000 1.294 188 D CA -0.177 53.822 54.000 -0.001 0.000 0.824 188 D CB 0.171 40.970 40.800 -0.001 0.000 1.070 188 D HN 0.017 nan 8.370 nan 0.000 0.487 189 N N 0.918 119.631 118.700 0.021 0.000 2.513 189 N HA 0.030 4.771 4.740 0.002 0.000 0.268 189 N C 0.007 175.563 175.510 0.077 0.000 1.180 189 N CA -0.154 52.930 53.050 0.057 0.000 0.948 189 N CB 0.860 39.373 38.487 0.045 0.000 1.083 189 N HN 0.056 nan 8.380 nan 0.000 0.455 190 F N 1.633 121.581 119.950 -0.004 0.000 2.602 190 F HA -0.063 4.465 4.527 0.002 0.000 0.385 190 F C 0.679 176.483 175.800 0.006 0.000 1.063 190 F CA 0.312 58.312 58.000 0.001 0.000 1.233 190 F CB 0.341 39.350 39.000 0.015 0.000 1.067 190 F HN 0.281 nan 8.300 nan 0.000 0.564 191 Q N 5.368 124.821 119.800 -0.578 0.000 2.431 191 Q HA 0.548 4.889 4.340 0.002 0.000 0.249 191 Q C 0.275 175.979 176.000 -0.493 0.000 1.025 191 Q CA -0.145 55.439 55.803 -0.366 0.000 0.835 191 Q CB 1.280 29.852 28.738 -0.277 0.000 1.207 191 Q HN 1.023 nan 8.270 nan 0.000 0.490 192 G N 0.489 109.203 108.800 -0.144 0.000 2.439 192 G HA2 0.078 4.039 3.960 0.002 0.000 0.186 192 G HA3 0.078 4.039 3.960 0.002 0.000 0.186 192 G C -1.534 173.488 174.900 0.204 0.000 1.260 192 G CA -0.609 44.473 45.100 -0.031 0.000 1.020 192 G HN 0.323 nan 8.290 nan 0.000 0.470 193 V N 0.782 120.812 119.914 0.195 0.000 2.823 193 V HA 0.824 4.945 4.120 0.002 0.000 0.312 193 V C -0.153 176.050 176.094 0.181 0.000 1.072 193 V CA -0.635 61.764 62.300 0.164 0.000 0.937 193 V CB 1.626 33.464 31.823 0.026 0.000 1.013 193 V HN 0.724 nan 8.190 nan 0.000 0.430 194 L N 3.111 124.517 121.223 0.306 0.000 2.370 194 L HA 0.737 5.079 4.340 0.002 0.000 0.266 194 L C -0.731 176.438 176.870 0.498 0.000 1.002 194 L CA -0.403 54.623 54.840 0.310 0.000 0.818 194 L CB 2.315 44.504 42.059 0.216 0.000 1.325 194 L HN 0.725 nan 8.230 nan 0.000 0.418 195 Q N 1.958 122.040 119.800 0.469 0.000 2.309 195 Q HA 0.299 4.641 4.340 0.002 0.000 0.273 195 Q C -0.993 175.163 176.000 0.261 0.000 1.040 195 Q CA -0.547 55.467 55.803 0.351 0.000 0.834 195 Q CB 1.878 30.712 28.738 0.161 0.000 1.345 195 Q HN 0.704 nan 8.270 nan 0.000 0.414 196 N N 1.116 119.973 118.700 0.263 0.000 2.714 196 N HA -0.167 4.574 4.740 0.002 0.000 0.253 196 N C -0.981 174.606 175.510 0.129 0.000 1.024 196 N CA 0.269 53.427 53.050 0.180 0.000 0.726 196 N CB -0.691 37.857 38.487 0.101 0.000 0.908 196 N HN 0.213 nan 8.380 nan 0.000 0.542 197 V N 1.310 121.302 119.914 0.131 0.000 2.415 197 V HA 0.242 4.363 4.120 0.002 0.000 0.267 197 V C 0.737 176.823 176.094 -0.014 0.000 1.042 197 V CA 0.469 62.761 62.300 -0.013 0.000 1.000 197 V CB 0.630 32.376 31.823 -0.129 0.000 1.015 197 V HN 0.267 nan 8.190 nan 0.000 0.478 198 R N 3.871 124.335 120.500 -0.061 0.000 2.698 198 R HA 0.585 4.927 4.340 0.002 0.000 0.275 198 R C -1.576 174.661 176.300 -0.105 0.000 1.001 198 R CA -0.650 55.460 56.100 0.017 0.000 0.896 198 R CB 2.226 32.577 30.300 0.085 0.000 1.218 198 R HN 0.477 nan 8.270 nan 0.000 0.462 199 F N 1.293 121.297 119.950 0.091 0.000 2.415 199 F HA 0.475 5.003 4.527 0.002 0.000 0.348 199 F C -0.028 175.791 175.800 0.032 0.000 1.119 199 F CA -0.629 57.361 58.000 -0.018 0.000 1.069 199 F CB 1.799 40.783 39.000 -0.026 0.000 1.124 199 F HN 0.019 nan 8.300 nan 0.000 0.472 200 V N 4.408 124.301 119.914 -0.036 0.000 2.656 200 V HA 0.483 4.604 4.120 0.002 0.000 0.307 200 V C -0.813 175.139 176.094 -0.236 0.000 1.051 200 V CA -1.065 61.245 62.300 0.018 0.000 0.893 200 V CB 1.914 33.767 31.823 0.049 0.000 0.999 200 V HN 0.457 nan 8.190 nan 0.000 0.426 201 F N 1.353 121.439 119.950 0.227 0.000 2.532 201 F HA 0.735 5.263 4.527 0.002 0.000 0.321 201 F C 1.007 176.885 175.800 0.129 0.000 1.089 201 F CA 0.121 58.233 58.000 0.187 0.000 0.926 201 F CB 2.162 41.273 39.000 0.186 0.000 1.168 201 F HN 0.741 nan 8.300 nan 0.000 0.459 202 G N 1.234 110.207 108.800 0.289 0.000 2.143 202 G HA2 -0.193 3.769 3.960 0.002 0.000 0.249 202 G HA3 -0.193 3.769 3.960 0.002 0.000 0.249 202 G C -0.150 174.813 174.900 0.106 0.000 0.981 202 G CA 0.167 45.373 45.100 0.177 0.000 0.665 202 G HN 0.759 nan 8.290 nan 0.000 0.528 203 T N 0.021 114.628 114.554 0.088 0.000 2.907 203 T HA 0.786 5.138 4.350 0.002 0.000 0.290 203 T C 0.250 174.922 174.700 -0.046 0.000 1.066 203 T CA 0.162 62.273 62.100 0.018 0.000 1.012 203 T CB 2.129 71.006 68.868 0.015 0.000 1.184 203 T HN 0.924 nan 8.240 nan 0.000 0.522 204 T N -1.086 113.390 114.554 -0.130 0.000 2.942 204 T HA 0.513 4.865 4.350 0.002 0.000 0.289 204 T C -2.113 172.396 174.700 -0.318 0.000 1.044 204 T CA -2.105 59.815 62.100 -0.300 0.000 1.023 204 T CB 1.717 70.424 68.868 -0.268 0.000 1.123 204 T HN 0.241 nan 8.240 nan 0.000 0.512 205 P HA -0.018 nan 4.420 nan 0.000 0.221 205 P C 0.839 177.914 177.300 -0.375 0.000 1.150 205 P CA 0.965 63.848 63.100 -0.361 0.000 0.800 205 P CB 0.224 31.735 31.700 -0.316 0.000 0.787 206 E N 0.400 120.405 120.200 -0.324 0.000 2.106 206 E HA -0.146 4.205 4.350 0.002 0.000 0.192 206 E C 1.662 178.150 176.600 -0.187 0.000 0.984 206 E CA 1.237 57.485 56.400 -0.254 0.000 0.806 206 E CB -0.866 28.728 29.700 -0.177 0.000 0.750 206 E HN 0.262 nan 8.360 nan 0.000 0.458 207 D N -0.449 119.855 120.400 -0.160 0.000 2.144 207 D HA -0.089 4.552 4.640 0.002 0.000 0.200 207 D C 1.549 177.787 176.300 -0.104 0.000 0.978 207 D CA 0.664 54.598 54.000 -0.110 0.000 0.833 207 D CB -0.005 40.744 40.800 -0.085 0.000 0.961 207 D HN 0.102 nan 8.370 nan 0.000 0.470 208 I N 0.143 120.638 120.570 -0.126 0.000 2.286 208 I HA -0.151 4.020 4.170 0.002 0.000 0.245 208 I C 2.122 178.169 176.117 -0.117 0.000 1.104 208 I CA 0.682 61.920 61.300 -0.103 0.000 1.397 208 I CB -0.141 37.801 38.000 -0.097 0.000 1.072 208 I HN 0.024 nan 8.210 nan 0.000 0.417 209 L N 0.318 121.433 121.223 -0.180 0.000 2.042 209 L HA -0.238 4.103 4.340 0.002 0.000 0.210 209 L C 2.748 179.550 176.870 -0.113 0.000 1.076 209 L CA 1.804 56.537 54.840 -0.179 0.000 0.749 209 L CB -0.720 41.171 42.059 -0.279 0.000 0.893 209 L HN 0.342 nan 8.230 nan 0.000 0.432 210 R N -0.117 120.320 120.500 -0.104 0.000 2.075 210 R HA -0.126 4.215 4.340 0.002 0.000 0.226 210 R C 1.893 178.160 176.300 -0.055 0.000 1.114 210 R CA 1.411 57.468 56.100 -0.071 0.000 0.972 210 R CB -0.858 29.403 30.300 -0.065 0.000 0.869 210 R HN 0.286 nan 8.270 nan 0.000 0.437 211 N N 1.899 120.565 118.700 -0.057 0.000 2.651 211 N HA -0.142 4.599 4.740 0.002 0.000 0.193 211 N C 0.143 175.631 175.510 -0.036 0.000 1.149 211 N CA 1.102 54.127 53.050 -0.042 0.000 0.933 211 N CB 0.210 38.673 38.487 -0.040 0.000 0.974 211 N HN 0.585 nan 8.380 nan 0.000 0.448 212 K N -2.184 118.192 120.400 -0.040 0.000 2.589 212 K HA 0.192 4.514 4.320 0.002 0.000 0.198 212 K C 0.462 177.045 176.600 -0.029 0.000 1.114 212 K CA 0.135 56.403 56.287 -0.032 0.000 1.070 212 K CB 0.164 32.646 32.500 -0.030 0.000 0.860 212 K HN -0.061 nan 8.250 nan 0.000 0.536 213 G N 1.550 110.331 108.800 -0.032 0.000 2.256 213 G HA2 -0.248 3.714 3.960 0.002 0.000 0.272 213 G HA3 -0.248 3.714 3.960 0.002 0.000 0.272 213 G C 0.190 175.076 174.900 -0.024 0.000 1.076 213 G CA -0.007 45.077 45.100 -0.026 0.000 0.882 213 G HN 0.423 nan 8.290 nan 0.000 0.497 214 c N 0.000 118.579 118.600 -0.034 0.000 2.653 214 c HA 0.000 4.571 4.570 0.002 0.000 0.325 214 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 214 c CB 0.000 42.484 42.510 -0.043 0.000 2.134 214 c HN 0.000 nan 8.230 nan 0.000 0.568