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 3nrg_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXPTETFFNL PEEKRSRLID VLLDEFAQND YDSVSINRIT ERAGIAKGSF DATA SEQUENCE YQYFADKKDC YLYLIQLGIE QKTAFLRQTP PASTTDXFAY LRWLLDVGIQ DATA SEQUENCE FQFHNPRLAQ IAYKALYDDV PLPAETXQVI RHGSFAYFKQ LVEQGIADGS DATA SEQUENCE LVPDLDADTA AFVLNVVFTE LGNHLIERFA VNPAELLREG GIVLLQPAXR DATA SEQUENCE RVIEQVIDIL ERGXRRR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.972 174.900 0.120 0.000 0.946 0 G CA 0.000 45.160 45.100 0.100 0.000 0.502 3 T N -1.466 112.841 114.554 -0.411 0.000 2.855 3 T HA 0.122 4.471 4.350 -0.001 0.000 0.314 3 T C 0.910 175.559 174.700 -0.085 0.000 1.077 3 T CA -0.084 61.906 62.100 -0.184 0.000 1.095 3 T CB 0.773 69.521 68.868 -0.200 0.000 0.987 3 T HN 0.339 nan 8.240 nan 0.000 0.546 4 E N 1.051 121.294 120.200 0.071 0.000 2.268 4 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 4 E C 2.253 178.905 176.600 0.088 0.000 0.995 4 E CA 1.079 57.584 56.400 0.174 0.000 0.836 4 E CB -0.655 29.120 29.700 0.125 0.000 0.763 4 E HN 0.838 nan 8.360 nan 0.000 0.491 5 T N 0.871 115.431 114.554 0.010 0.000 2.746 5 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 5 T C 1.592 176.343 174.700 0.086 0.000 1.039 5 T CA 1.000 63.109 62.100 0.016 0.000 1.142 5 T CB -0.378 68.447 68.868 -0.071 0.000 0.866 5 T HN 0.193 nan 8.240 nan 0.000 0.444 6 F N 1.430 121.293 119.950 -0.145 0.000 2.102 6 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 6 F C 1.594 177.216 175.800 -0.297 0.000 1.105 6 F CA 1.009 58.830 58.000 -0.299 0.000 1.239 6 F CB -0.485 38.020 39.000 -0.826 0.000 0.991 6 F HN 0.066 nan 8.300 nan 0.000 0.474 7 F N 0.564 120.412 119.950 -0.170 0.000 2.325 7 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 7 F C 2.064 177.758 175.800 -0.177 0.000 1.090 7 F CA 0.966 58.835 58.000 -0.218 0.000 1.392 7 F CB -1.049 37.921 39.000 -0.049 0.000 1.053 7 F HN 0.035 nan 8.300 nan 0.000 0.521 8 N N 0.579 119.308 118.700 0.049 0.000 2.383 8 N HA 0.076 4.815 4.740 -0.001 0.000 0.192 8 N C 0.373 175.866 175.510 -0.028 0.000 1.141 8 N CA 0.134 53.194 53.050 0.018 0.000 0.851 8 N CB 0.183 38.691 38.487 0.035 0.000 0.976 8 N HN 0.223 nan 8.380 nan 0.000 0.465 9 L N 2.475 123.641 121.223 -0.095 0.000 2.461 9 L HA 0.135 4.474 4.340 -0.001 0.000 0.272 9 L C -1.636 175.177 176.870 -0.095 0.000 1.197 9 L CA -1.282 53.493 54.840 -0.107 0.000 0.836 9 L CB 0.073 41.995 42.059 -0.228 0.000 1.105 9 L HN -0.076 nan 8.230 nan 0.000 0.477 10 P HA -0.032 nan 4.420 nan 0.000 0.268 10 P C 0.255 177.516 177.300 -0.064 0.000 1.204 10 P CA -0.164 62.907 63.100 -0.048 0.000 0.768 10 P CB 0.807 32.490 31.700 -0.028 0.000 0.842 11 E N 2.733 122.903 120.200 -0.049 0.000 2.114 11 E HA -0.244 4.105 4.350 -0.001 0.000 0.199 11 E C 1.573 178.149 176.600 -0.039 0.000 1.008 11 E CA 1.965 58.338 56.400 -0.045 0.000 0.810 11 E CB -0.023 29.664 29.700 -0.023 0.000 0.739 11 E HN 0.658 nan 8.360 nan 0.000 0.456 12 E N -0.238 119.945 120.200 -0.028 0.000 2.077 12 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 12 E C 2.238 178.823 176.600 -0.026 0.000 0.989 12 E CA 1.100 57.489 56.400 -0.018 0.000 0.800 12 E CB -0.254 29.440 29.700 -0.010 0.000 0.746 12 E HN -0.071 nan 8.360 nan 0.000 0.452 13 K N 0.653 121.027 120.400 -0.043 0.000 2.062 13 K HA -0.054 4.266 4.320 -0.001 0.000 0.205 13 K C 2.150 178.695 176.600 -0.091 0.000 1.051 13 K CA 1.394 57.647 56.287 -0.056 0.000 0.941 13 K CB -0.468 31.997 32.500 -0.059 0.000 0.719 13 K HN 0.303 nan 8.250 nan 0.000 0.440 14 R N 0.587 121.003 120.500 -0.139 0.000 2.081 14 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 14 R C 2.692 178.957 176.300 -0.058 0.000 1.131 14 R CA 2.016 57.994 56.100 -0.203 0.000 0.960 14 R CB -0.620 29.476 30.300 -0.341 0.000 0.856 14 R HN 0.437 nan 8.270 nan 0.000 0.436 15 S N 0.774 116.460 115.700 -0.024 0.000 2.382 15 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 15 S C 2.067 176.692 174.600 0.043 0.000 1.027 15 S CA 1.393 59.610 58.200 0.028 0.000 0.991 15 S CB -0.371 62.841 63.200 0.020 0.000 0.823 15 S HN 0.348 nan 8.310 nan 0.000 0.469 16 R N -0.255 120.258 120.500 0.022 0.000 2.092 16 R HA 0.029 4.368 4.340 -0.001 0.000 0.231 16 R C 2.101 178.432 176.300 0.051 0.000 1.119 16 R CA 1.200 57.318 56.100 0.030 0.000 0.970 16 R CB -0.321 29.988 30.300 0.014 0.000 0.864 16 R HN 0.484 nan 8.270 nan 0.000 0.440 17 L N 0.717 121.970 121.223 0.051 0.000 2.027 17 L HA -0.053 4.287 4.340 -0.001 0.000 0.206 17 L C 1.882 178.856 176.870 0.174 0.000 1.074 17 L CA 1.631 56.528 54.840 0.096 0.000 0.745 17 L CB -0.292 41.801 42.059 0.057 0.000 0.898 17 L HN 0.211 nan 8.230 nan 0.000 0.433 18 I N -0.257 120.439 120.570 0.210 0.000 2.208 18 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 18 I C 2.345 178.564 176.117 0.169 0.000 1.097 18 I CA 1.768 63.219 61.300 0.252 0.000 1.363 18 I CB -0.617 37.556 38.000 0.289 0.000 1.051 18 I HN 0.447 nan 8.210 nan 0.000 0.413 19 D N 0.859 121.331 120.400 0.120 0.000 2.123 19 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 19 D C 2.217 178.572 176.300 0.090 0.000 0.992 19 D CA 1.440 55.493 54.000 0.089 0.000 0.833 19 D CB 0.255 41.093 40.800 0.063 0.000 0.954 19 D HN 0.157 nan 8.370 nan 0.000 0.455 20 V N 1.122 121.094 119.914 0.096 0.000 2.358 20 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 20 V C 2.764 178.930 176.094 0.120 0.000 1.047 20 V CA 0.934 63.287 62.300 0.089 0.000 1.035 20 V CB -0.403 31.468 31.823 0.080 0.000 0.658 20 V HN 0.239 nan 8.190 nan 0.000 0.452 21 L N -0.779 120.549 121.223 0.175 0.000 2.046 21 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 21 L C 2.403 179.448 176.870 0.292 0.000 1.077 21 L CA 1.441 56.438 54.840 0.261 0.000 0.747 21 L CB -0.533 41.672 42.059 0.244 0.000 0.896 21 L HN 0.296 nan 8.230 nan 0.000 0.432 22 L N -0.639 120.698 121.223 0.189 0.000 2.017 22 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 22 L C 2.346 179.304 176.870 0.147 0.000 1.073 22 L CA 1.180 56.112 54.840 0.154 0.000 0.745 22 L CB -0.626 41.490 42.059 0.095 0.000 0.894 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 D N -0.237 120.226 120.400 0.105 0.000 2.104 23 D HA -0.231 4.408 4.640 -0.001 0.000 0.194 23 D C 2.051 178.387 176.300 0.060 0.000 0.994 23 D CA 1.377 55.419 54.000 0.069 0.000 0.830 23 D CB 0.008 40.834 40.800 0.044 0.000 0.959 23 D HN 0.243 nan 8.370 nan 0.000 0.452 24 E N -0.091 120.138 120.200 0.048 0.000 2.051 24 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 24 E C 1.890 178.430 176.600 -0.100 0.000 0.991 24 E CA 1.012 57.374 56.400 -0.064 0.000 0.799 24 E CB -0.413 29.202 29.700 -0.142 0.000 0.748 24 E HN 0.235 nan 8.360 nan 0.000 0.449 25 F N -0.409 119.566 119.950 0.042 0.000 2.456 25 F HA 0.151 4.677 4.527 -0.001 0.000 0.298 25 F C 2.112 177.979 175.800 0.113 0.000 1.104 25 F CA 0.834 58.891 58.000 0.096 0.000 1.435 25 F CB -0.093 38.999 39.000 0.154 0.000 1.078 25 F HN 0.144 nan 8.300 nan 0.000 0.546 26 A N -0.774 122.182 122.820 0.226 0.000 1.943 26 A HA -0.060 4.260 4.320 -0.001 0.000 0.213 26 A C 1.978 179.629 177.584 0.111 0.000 1.181 26 A CA 0.633 52.770 52.037 0.167 0.000 0.653 26 A CB -0.345 18.729 19.000 0.122 0.000 0.833 26 A HN 0.351 nan 8.150 nan 0.000 0.451 27 Q N -0.026 119.814 119.800 0.066 0.000 2.389 27 Q HA 0.100 4.439 4.340 -0.001 0.000 0.204 27 Q C -0.434 175.574 176.000 0.014 0.000 0.944 27 Q CA 0.338 56.160 55.803 0.031 0.000 0.908 27 Q CB 0.211 28.953 28.738 0.008 0.000 1.002 27 Q HN 0.554 nan 8.270 nan 0.000 0.493 28 N N 0.527 119.228 118.700 0.002 0.000 2.262 28 N HA 0.187 4.926 4.740 -0.001 0.000 0.295 28 N C -1.451 174.060 175.510 0.002 0.000 1.161 28 N CA -0.517 52.513 53.050 -0.032 0.000 0.767 28 N CB 1.732 40.150 38.487 -0.116 0.000 1.499 28 N HN -0.072 nan 8.380 nan 0.000 0.476 29 D N 0.572 120.975 120.400 0.004 0.000 2.362 29 D HA -0.012 4.627 4.640 -0.001 0.000 0.242 29 D C 1.073 177.380 176.300 0.012 0.000 1.132 29 D CA -0.021 54.007 54.000 0.048 0.000 0.907 29 D CB 1.041 41.867 40.800 0.043 0.000 1.195 29 D HN 0.516 nan 8.370 nan 0.000 0.429 30 Y N 1.474 121.748 120.300 -0.044 0.000 2.096 30 Y HA -0.308 4.242 4.550 -0.001 0.000 0.278 30 Y C 1.592 177.430 175.900 -0.103 0.000 1.192 30 Y CA 1.971 60.018 58.100 -0.089 0.000 1.143 30 Y CB 0.167 38.511 38.460 -0.194 0.000 0.963 30 Y HN 0.355 nan 8.280 nan 0.000 0.505 31 D N -1.377 119.021 120.400 -0.003 0.000 2.269 31 D HA -0.117 4.522 4.640 -0.001 0.000 0.208 31 D C 1.976 178.196 176.300 -0.132 0.000 0.963 31 D CA 1.324 55.288 54.000 -0.059 0.000 0.864 31 D CB -0.101 40.715 40.800 0.026 0.000 0.936 31 D HN 0.294 nan 8.370 nan 0.000 0.505 32 S N 0.072 115.691 115.700 -0.135 0.000 2.575 32 S HA 0.049 4.519 4.470 -0.001 0.000 0.215 32 S C 0.593 175.061 174.600 -0.220 0.000 0.966 32 S CA -0.261 57.855 58.200 -0.140 0.000 0.911 32 S CB 0.169 63.316 63.200 -0.089 0.000 0.780 32 S HN -0.144 nan 8.310 nan 0.000 0.514 33 V N 2.620 122.325 119.914 -0.348 0.000 2.529 33 V HA 0.222 4.341 4.120 -0.001 0.000 0.292 33 V C 0.398 176.248 176.094 -0.407 0.000 1.028 33 V CA -0.077 61.925 62.300 -0.497 0.000 1.074 33 V CB 1.081 32.374 31.823 -0.884 0.000 0.958 33 V HN 0.354 nan 8.190 nan 0.000 0.481 34 S N 5.532 121.027 115.700 -0.342 0.000 2.438 34 S HA 0.389 4.858 4.470 -0.001 0.000 0.316 34 S C 1.050 175.467 174.600 -0.305 0.000 1.084 34 S CA -0.860 57.181 58.200 -0.265 0.000 1.107 34 S CB 0.541 63.635 63.200 -0.178 0.000 0.981 34 S HN 0.493 nan 8.310 nan 0.000 0.466 35 I N 4.635 125.000 120.570 -0.341 0.000 2.315 35 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 35 I C 1.941 177.914 176.117 -0.239 0.000 1.117 35 I CA 1.032 62.062 61.300 -0.450 0.000 1.404 35 I CB -1.311 36.364 38.000 -0.541 0.000 1.071 35 I HN 0.620 nan 8.210 nan 0.000 0.419 36 N N 0.915 119.532 118.700 -0.139 0.000 2.244 36 N HA -0.178 4.561 4.740 -0.001 0.000 0.183 36 N C 1.966 177.441 175.510 -0.057 0.000 1.016 36 N CA 0.847 53.859 53.050 -0.064 0.000 0.866 36 N CB -0.369 38.094 38.487 -0.039 0.000 0.980 36 N HN 0.379 nan 8.380 nan 0.000 0.430 37 R N 0.772 121.220 120.500 -0.087 0.000 2.115 37 R HA 0.082 4.422 4.340 -0.001 0.000 0.230 37 R C 2.093 178.361 176.300 -0.053 0.000 1.111 37 R CA 0.674 56.732 56.100 -0.070 0.000 0.976 37 R CB -0.117 30.127 30.300 -0.092 0.000 0.870 37 R HN 0.134 nan 8.270 nan 0.000 0.445 38 I N 0.390 120.915 120.570 -0.076 0.000 2.142 38 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 38 I C 2.437 178.578 176.117 0.040 0.000 1.078 38 I CA 1.949 63.239 61.300 -0.017 0.000 1.343 38 I CB -0.538 37.442 38.000 -0.033 0.000 1.046 38 I HN 0.391 nan 8.210 nan 0.000 0.405 39 T N -1.912 112.668 114.554 0.044 0.000 2.833 39 T HA -0.233 4.117 4.350 -0.001 0.000 0.269 39 T C 1.702 176.435 174.700 0.056 0.000 1.054 39 T CA 1.519 63.669 62.100 0.083 0.000 1.135 39 T CB -0.399 68.526 68.868 0.097 0.000 0.869 39 T HN 0.420 nan 8.240 nan 0.000 0.466 40 E N 0.936 121.153 120.200 0.028 0.000 2.047 40 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 40 E C 2.617 179.230 176.600 0.021 0.000 0.987 40 E CA 0.640 57.052 56.400 0.020 0.000 0.799 40 E CB 0.010 29.713 29.700 0.005 0.000 0.752 40 E HN 0.481 nan 8.360 nan 0.000 0.449 41 R N -0.284 120.226 120.500 0.017 0.000 2.115 41 R HA 0.003 4.343 4.340 -0.001 0.000 0.226 41 R C 2.177 178.496 176.300 0.031 0.000 1.100 41 R CA 0.898 57.010 56.100 0.019 0.000 0.980 41 R CB -0.072 30.236 30.300 0.013 0.000 0.875 41 R HN 0.112 nan 8.270 nan 0.000 0.445 42 A N 0.304 123.151 122.820 0.045 0.000 2.167 42 A HA 0.132 4.451 4.320 -0.001 0.000 0.214 42 A C 1.324 178.935 177.584 0.045 0.000 1.151 42 A CA 0.828 52.895 52.037 0.051 0.000 0.735 42 A CB -0.214 18.830 19.000 0.072 0.000 0.802 42 A HN 0.432 nan 8.150 nan 0.000 0.467 43 G N -0.141 108.685 108.800 0.044 0.000 2.272 43 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.280 43 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.280 43 G C 0.058 174.991 174.900 0.054 0.000 1.067 43 G CA 0.546 45.671 45.100 0.042 0.000 0.902 43 G HN 1.359 nan 8.290 nan 0.000 0.500 44 I N -3.224 117.391 120.570 0.074 0.000 3.067 44 I HA 0.926 5.096 4.170 -0.001 0.000 0.312 44 I C 0.666 176.843 176.117 0.100 0.000 1.073 44 I CA -1.314 60.047 61.300 0.101 0.000 1.016 44 I CB 1.743 39.834 38.000 0.151 0.000 1.227 44 I HN 0.458 nan 8.210 nan 0.000 0.456 45 A N 2.152 125.036 122.820 0.107 0.000 2.483 45 A HA 0.164 4.484 4.320 -0.001 0.000 0.238 45 A C 0.195 177.841 177.584 0.102 0.000 1.070 45 A CA -0.142 51.949 52.037 0.090 0.000 0.770 45 A CB 0.090 19.139 19.000 0.081 0.000 1.008 45 A HN 0.785 nan 8.150 nan 0.000 0.497 46 K N 0.798 121.247 120.400 0.083 0.000 2.379 46 K HA 0.375 4.695 4.320 -0.001 0.000 0.284 46 K C 1.142 177.811 176.600 0.115 0.000 1.044 46 K CA 1.047 57.387 56.287 0.088 0.000 0.974 46 K CB -0.024 32.514 32.500 0.063 0.000 0.962 46 K HN 1.525 nan 8.250 nan 0.000 0.474 47 G N 2.107 111.003 108.800 0.161 0.000 2.175 47 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.244 47 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.244 47 G C 0.654 175.710 174.900 0.259 0.000 0.982 47 G CA 0.605 45.852 45.100 0.245 0.000 0.641 47 G HN 0.730 nan 8.290 nan 0.000 0.527 48 S N -0.454 115.357 115.700 0.186 0.000 2.561 48 S HA 0.232 4.702 4.470 -0.001 0.000 0.225 48 S C 1.840 176.513 174.600 0.121 0.000 0.977 48 S CA 1.037 59.310 58.200 0.121 0.000 0.926 48 S CB -0.283 63.000 63.200 0.138 0.000 0.769 48 S HN 0.983 nan 8.310 nan 0.000 0.533 49 F N 2.404 122.372 119.950 0.030 0.000 2.126 49 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 49 F C 1.567 177.301 175.800 -0.110 0.000 1.096 49 F CA 1.290 59.288 58.000 -0.003 0.000 1.255 49 F CB -0.500 38.338 39.000 -0.269 0.000 0.997 49 F HN 0.185 nan 8.300 nan 0.000 0.479 50 Y N 0.370 120.770 120.300 0.167 0.000 2.680 50 Y HA -0.069 4.480 4.550 -0.001 0.000 0.303 50 Y C 2.108 177.905 175.900 -0.172 0.000 1.166 50 Y CA 0.769 58.885 58.100 0.026 0.000 1.344 50 Y CB -0.937 37.594 38.460 0.117 0.000 1.002 50 Y HN 0.281 nan 8.280 nan 0.000 0.537 51 Q N -1.863 117.778 119.800 -0.266 0.000 2.424 51 Q HA -0.027 4.312 4.340 -0.001 0.000 0.204 51 Q C 0.582 176.162 176.000 -0.699 0.000 0.933 51 Q CA 0.679 56.193 55.803 -0.482 0.000 0.929 51 Q CB 0.181 28.552 28.738 -0.612 0.000 1.037 51 Q HN 0.607 nan 8.270 nan 0.000 0.511 52 Y N -1.901 118.166 120.300 -0.388 0.000 2.581 52 Y HA 0.221 4.770 4.550 -0.001 0.000 0.271 52 Y C 0.117 175.219 175.900 -1.331 0.000 1.100 52 Y CA -0.204 57.442 58.100 -0.756 0.000 1.281 52 Y CB 0.855 38.895 38.460 -0.701 0.000 1.237 52 Y HN -0.132 nan 8.280 nan 0.000 0.514 53 F N -1.318 118.309 119.950 -0.539 0.000 2.569 53 F HA 0.609 5.135 4.527 -0.001 0.000 0.312 53 F C 0.831 176.508 175.800 -0.207 0.000 1.109 53 F CA -1.240 56.469 58.000 -0.485 0.000 0.919 53 F CB 1.504 40.077 39.000 -0.711 0.000 1.211 53 F HN -0.154 nan 8.300 nan 0.000 0.446 54 A N 1.060 123.946 122.820 0.110 0.000 1.908 54 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 54 A C 0.361 178.159 177.584 0.356 0.000 1.181 54 A CA 2.240 54.388 52.037 0.185 0.000 0.627 54 A CB -0.671 18.405 19.000 0.127 0.000 0.818 54 A HN 0.814 nan 8.150 nan 0.000 0.445 55 D N -4.176 116.453 120.400 0.382 0.000 2.759 55 D HA 0.223 4.862 4.640 -0.001 0.000 0.321 55 D C 0.306 176.908 176.300 0.503 0.000 1.267 55 D CA -0.343 53.950 54.000 0.488 0.000 0.933 55 D CB 0.490 41.486 40.800 0.327 0.000 1.431 55 D HN -0.083 nan 8.370 nan 0.000 0.504 56 K N -0.161 120.499 120.400 0.432 0.000 2.057 56 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 56 K C 1.819 178.678 176.600 0.432 0.000 1.049 56 K CA 1.846 58.353 56.287 0.367 0.000 0.931 56 K CB -0.063 32.509 32.500 0.120 0.000 0.714 56 K HN 0.474 nan 8.250 nan 0.000 0.440 57 K N -0.221 120.433 120.400 0.423 0.000 2.097 57 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 57 K C 1.326 178.087 176.600 0.270 0.000 1.050 57 K CA 1.839 58.354 56.287 0.380 0.000 0.938 57 K CB -0.133 32.517 32.500 0.249 0.000 0.718 57 K HN -0.007 nan 8.250 nan 0.000 0.442 58 D N 0.920 121.456 120.400 0.228 0.000 2.144 58 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 58 D C 1.924 178.299 176.300 0.125 0.000 0.984 58 D CA 0.928 55.040 54.000 0.187 0.000 0.834 58 D CB -0.433 40.490 40.800 0.206 0.000 0.955 58 D HN 0.377 nan 8.370 nan 0.000 0.465 59 C N -0.403 118.880 119.300 -0.028 0.000 2.466 59 C HA -0.116 4.343 4.460 -0.001 0.000 0.278 59 C C 2.525 177.321 174.990 -0.324 0.000 1.288 59 C CA 0.217 58.932 59.018 -0.505 0.000 1.722 59 C CB -1.302 26.019 27.740 -0.699 0.000 2.017 59 C HN 0.394 nan 8.230 nan 0.000 0.488 60 Y N 0.986 121.104 120.300 -0.304 0.000 2.181 60 Y HA -0.085 4.464 4.550 -0.001 0.000 0.288 60 Y C 2.053 177.848 175.900 -0.176 0.000 1.146 60 Y CA 1.799 59.673 58.100 -0.376 0.000 1.164 60 Y CB -0.485 37.985 38.460 0.018 0.000 0.982 60 Y HN 0.244 nan 8.280 nan 0.000 0.515 61 L N -0.903 120.307 121.223 -0.022 0.000 2.083 61 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 61 L C 2.248 179.084 176.870 -0.056 0.000 1.083 61 L CA 1.865 56.680 54.840 -0.041 0.000 0.752 61 L CB -1.231 40.875 42.059 0.078 0.000 0.899 61 L HN 0.413 nan 8.230 nan 0.000 0.433 62 Y N -0.442 119.787 120.300 -0.118 0.000 2.181 62 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 62 Y C 2.164 177.997 175.900 -0.112 0.000 1.146 62 Y CA 1.562 59.628 58.100 -0.055 0.000 1.164 62 Y CB -0.192 38.270 38.460 0.004 0.000 0.982 62 Y HN 0.080 nan 8.280 nan 0.000 0.515 63 L N -0.635 120.379 121.223 -0.348 0.000 2.109 63 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 63 L C 2.302 178.945 176.870 -0.378 0.000 1.086 63 L CA 0.483 55.073 54.840 -0.417 0.000 0.760 63 L CB -0.466 41.346 42.059 -0.410 0.000 0.910 63 L HN 0.257 nan 8.230 nan 0.000 0.437 64 I N -0.345 119.963 120.570 -0.437 0.000 2.252 64 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 64 I C 2.622 178.618 176.117 -0.202 0.000 1.102 64 I CA 1.348 62.444 61.300 -0.340 0.000 1.385 64 I CB -0.879 36.873 38.000 -0.413 0.000 1.064 64 I HN 0.380 nan 8.210 nan 0.000 0.414 65 Q N 0.185 119.876 119.800 -0.182 0.000 2.167 65 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 65 Q C 2.190 178.109 176.000 -0.135 0.000 0.970 65 Q CA 1.011 56.743 55.803 -0.117 0.000 0.855 65 Q CB -0.331 28.374 28.738 -0.055 0.000 0.911 65 Q HN 0.353 nan 8.270 nan 0.000 0.438 66 L N -0.141 120.942 121.223 -0.234 0.000 2.093 66 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 66 L C 2.061 178.887 176.870 -0.072 0.000 1.085 66 L CA 2.090 56.805 54.840 -0.209 0.000 0.755 66 L CB -0.905 40.929 42.059 -0.375 0.000 0.904 66 L HN 0.198 nan 8.230 nan 0.000 0.435 67 G N -0.584 108.181 108.800 -0.059 0.000 2.402 67 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 67 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 67 G C 1.635 176.542 174.900 0.012 0.000 1.162 67 G CA 1.008 46.147 45.100 0.066 0.000 0.777 67 G HN 0.432 nan 8.290 nan 0.000 0.539 68 I N 1.243 121.776 120.570 -0.061 0.000 2.142 68 I HA -0.074 4.095 4.170 -0.001 0.000 0.240 68 I C 3.352 179.411 176.117 -0.097 0.000 1.078 68 I CA 1.692 62.934 61.300 -0.097 0.000 1.343 68 I CB -0.493 37.459 38.000 -0.080 0.000 1.046 68 I HN 0.366 nan 8.210 nan 0.000 0.405 69 E N 0.401 120.568 120.200 -0.056 0.000 2.077 69 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 69 E C 2.077 178.673 176.600 -0.007 0.000 0.989 69 E CA 1.250 57.632 56.400 -0.030 0.000 0.800 69 E CB -0.706 28.987 29.700 -0.012 0.000 0.746 69 E HN 0.478 nan 8.360 nan 0.000 0.452 70 Q N -0.545 119.275 119.800 0.033 0.000 2.079 70 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 70 Q C 2.301 178.330 176.000 0.049 0.000 0.974 70 Q CA 1.830 57.722 55.803 0.148 0.000 0.840 70 Q CB -0.122 28.802 28.738 0.310 0.000 0.898 70 Q HN 0.617 nan 8.270 nan 0.000 0.430 71 K N 0.047 120.209 120.400 -0.396 0.000 2.057 71 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 71 K C 2.129 178.534 176.600 -0.325 0.000 1.050 71 K CA 1.709 57.429 56.287 -0.944 0.000 0.935 71 K CB 0.014 31.805 32.500 -1.181 0.000 0.715 71 K HN 0.300 nan 8.250 nan 0.000 0.439 72 T N -1.581 112.865 114.554 -0.180 0.000 2.821 72 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 72 T C 2.007 176.702 174.700 -0.009 0.000 1.046 72 T CA 0.978 63.029 62.100 -0.081 0.000 1.139 72 T CB -0.313 68.512 68.868 -0.072 0.000 0.871 72 T HN 0.205 nan 8.240 nan 0.000 0.454 73 A N 0.458 123.291 122.820 0.021 0.000 1.969 73 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 73 A C 2.018 179.661 177.584 0.097 0.000 1.169 73 A CA 1.071 53.142 52.037 0.056 0.000 0.635 73 A CB -1.039 18.003 19.000 0.070 0.000 0.810 73 A HN 0.536 nan 8.150 nan 0.000 0.445 74 F N -0.221 119.725 119.950 -0.005 0.000 2.163 74 F HA -0.059 4.467 4.527 -0.001 0.000 0.297 74 F C 1.800 177.603 175.800 0.004 0.000 1.094 74 F CA 1.441 59.461 58.000 0.033 0.000 1.290 74 F CB -0.104 38.974 39.000 0.130 0.000 1.017 74 F HN 0.202 nan 8.300 nan 0.000 0.483 75 L N 0.810 122.128 121.223 0.159 0.000 2.083 75 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 75 L C 2.294 179.230 176.870 0.110 0.000 1.083 75 L CA 1.766 56.670 54.840 0.107 0.000 0.752 75 L CB -0.618 41.482 42.059 0.068 0.000 0.899 75 L HN 0.042 nan 8.230 nan 0.000 0.433 76 R N -1.503 119.033 120.500 0.060 0.000 2.161 76 R HA 0.000 4.340 4.340 -0.001 0.000 0.213 76 R C 2.033 178.346 176.300 0.020 0.000 1.055 76 R CA 0.756 56.887 56.100 0.053 0.000 0.996 76 R CB -0.126 30.192 30.300 0.029 0.000 0.901 76 R HN 0.510 nan 8.270 nan 0.000 0.456 77 Q N -0.008 119.769 119.800 -0.040 0.000 2.389 77 Q HA 0.043 4.382 4.340 -0.001 0.000 0.204 77 Q C -0.048 175.884 176.000 -0.114 0.000 0.944 77 Q CA 0.535 56.288 55.803 -0.083 0.000 0.908 77 Q CB 0.616 29.282 28.738 -0.121 0.000 1.002 77 Q HN 0.132 nan 8.270 nan 0.000 0.493 78 T N 3.213 117.692 114.554 -0.125 0.000 2.851 78 T HA 0.180 4.529 4.350 -0.001 0.000 0.298 78 T C -2.393 172.400 174.700 0.155 0.000 0.977 78 T CA -1.180 60.879 62.100 -0.068 0.000 1.126 78 T CB 0.849 69.629 68.868 -0.146 0.000 0.916 78 T HN -0.015 nan 8.240 nan 0.000 0.529 79 P HA 0.146 nan 4.420 nan 0.000 0.263 79 P C -2.199 175.287 177.300 0.310 0.000 1.195 79 P CA -1.027 62.177 63.100 0.173 0.000 0.762 79 P CB -0.278 31.498 31.700 0.126 0.000 0.799 80 P HA 0.109 nan 4.420 nan 0.000 0.272 80 P C -0.701 176.359 177.300 -0.400 0.000 1.240 80 P CA -0.329 62.638 63.100 -0.221 0.000 0.791 80 P CB 0.613 32.185 31.700 -0.213 0.000 0.978 81 A N 1.181 123.436 122.820 -0.941 0.000 2.409 81 A HA 0.235 4.554 4.320 -0.001 0.000 0.262 81 A C 0.798 178.240 177.584 -0.236 0.000 1.113 81 A CA -0.083 51.636 52.037 -0.530 0.000 0.790 81 A CB -0.442 18.240 19.000 -0.531 0.000 1.046 81 A HN 0.436 nan 8.150 nan 0.000 0.496 82 S N 2.362 118.001 115.700 -0.102 0.000 3.681 82 S HA 0.469 4.938 4.470 -0.001 0.000 0.203 82 S C 0.035 174.617 174.600 -0.031 0.000 1.408 82 S CA 0.136 58.299 58.200 -0.060 0.000 0.942 82 S CB -0.753 62.430 63.200 -0.028 0.000 1.437 82 S HN 1.005 nan 8.310 nan 0.000 0.482 83 T N 0.400 114.930 114.554 -0.039 0.000 2.821 83 T HA 0.496 4.846 4.350 -0.001 0.000 0.306 83 T C 0.701 175.387 174.700 -0.024 0.000 1.313 83 T CA -0.017 62.081 62.100 -0.004 0.000 1.012 83 T CB 1.556 70.450 68.868 0.043 0.000 1.298 83 T HN 0.365 nan 8.240 nan 0.000 0.502 84 T N -0.855 113.695 114.554 -0.008 0.000 3.040 84 T HA 0.312 4.662 4.350 -0.001 0.000 0.266 84 T C 0.372 175.067 174.700 -0.008 0.000 1.005 84 T CA -0.059 62.024 62.100 -0.027 0.000 0.906 84 T CB 0.017 68.870 68.868 -0.025 0.000 1.082 84 T HN 0.527 nan 8.240 nan 0.000 0.531 88 A N -0.146 122.850 122.820 0.293 0.000 1.969 88 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 88 A C 1.883 179.627 177.584 0.268 0.000 1.169 88 A CA 1.975 54.154 52.037 0.237 0.000 0.635 88 A CB -1.003 18.105 19.000 0.180 0.000 0.810 88 A HN 0.519 nan 8.150 nan 0.000 0.445 89 Y N 0.498 120.890 120.300 0.153 0.000 2.220 89 Y HA -0.066 4.483 4.550 -0.001 0.000 0.291 89 Y C 1.847 177.954 175.900 0.344 0.000 1.129 89 Y CA 1.559 59.771 58.100 0.186 0.000 1.161 89 Y CB -0.328 38.178 38.460 0.076 0.000 0.997 89 Y HN 0.187 nan 8.280 nan 0.000 0.522 90 L N -0.038 121.287 121.223 0.170 0.000 2.131 90 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 90 L C 2.698 179.731 176.870 0.272 0.000 1.092 90 L CA 1.621 56.609 54.840 0.246 0.000 0.759 90 L CB -0.508 41.754 42.059 0.338 0.000 0.903 90 L HN 0.163 nan 8.230 nan 0.000 0.435 91 R N -0.486 120.144 120.500 0.217 0.000 2.073 91 R HA -0.244 4.095 4.340 -0.001 0.000 0.234 91 R C 2.231 178.604 176.300 0.121 0.000 1.134 91 R CA 2.035 58.220 56.100 0.142 0.000 0.952 91 R CB -0.461 29.933 30.300 0.158 0.000 0.850 91 R HN 0.402 nan 8.270 nan 0.000 0.433 92 W N 0.537 121.828 121.300 -0.014 0.000 2.355 92 W HA -0.223 4.436 4.660 -0.001 0.000 0.309 92 W C 1.690 178.180 176.519 -0.048 0.000 1.206 92 W CA 1.269 58.600 57.345 -0.023 0.000 1.284 92 W CB -0.379 29.080 29.460 -0.002 0.000 1.145 92 W HN 0.175 nan 8.180 nan 0.000 0.502 93 L N 0.451 121.731 121.223 0.095 0.000 2.093 93 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 93 L C 2.322 179.227 176.870 0.058 0.000 1.085 93 L CA 1.702 56.550 54.840 0.013 0.000 0.755 93 L CB -1.256 40.865 42.059 0.103 0.000 0.904 93 L HN 0.171 nan 8.230 nan 0.000 0.435 94 L N -0.776 120.453 121.223 0.009 0.000 2.056 94 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 94 L C 2.192 178.896 176.870 -0.276 0.000 1.078 94 L CA 1.805 56.417 54.840 -0.380 0.000 0.749 94 L CB -0.957 40.696 42.059 -0.676 0.000 0.901 94 L HN 0.352 nan 8.230 nan 0.000 0.433 95 D N -1.012 119.251 120.400 -0.229 0.000 2.117 95 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 95 D C 2.167 178.330 176.300 -0.228 0.000 0.987 95 D CA 1.585 55.455 54.000 -0.218 0.000 0.829 95 D CB 0.290 40.981 40.800 -0.180 0.000 0.961 95 D HN 0.253 nan 8.370 nan 0.000 0.460 96 V N 0.866 120.581 119.914 -0.331 0.000 2.295 96 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 96 V C 2.618 178.681 176.094 -0.052 0.000 1.049 96 V CA 1.986 64.164 62.300 -0.203 0.000 1.024 96 V CB -0.970 30.539 31.823 -0.523 0.000 0.648 96 V HN 0.248 nan 8.190 nan 0.000 0.447 97 G N -0.277 108.464 108.800 -0.099 0.000 2.418 97 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 97 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 97 G C 1.584 176.400 174.900 -0.141 0.000 1.158 97 G CA 1.048 46.117 45.100 -0.052 0.000 0.771 97 G HN 0.501 nan 8.290 nan 0.000 0.545 98 I N 0.005 120.413 120.570 -0.270 0.000 2.353 98 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 98 I C 2.928 178.614 176.117 -0.719 0.000 1.119 98 I CA 0.705 61.684 61.300 -0.535 0.000 1.417 98 I CB -0.076 37.608 38.000 -0.527 0.000 1.078 98 I HN 0.092 nan 8.210 nan 0.000 0.421 99 Q N 0.015 119.594 119.800 -0.368 0.000 2.119 99 Q HA -0.203 4.136 4.340 -0.001 0.000 0.201 99 Q C 2.150 177.954 176.000 -0.326 0.000 0.972 99 Q CA 1.623 57.312 55.803 -0.190 0.000 0.847 99 Q CB -0.476 28.417 28.738 0.259 0.000 0.903 99 Q HN 0.485 nan 8.270 nan 0.000 0.433 100 F N 1.853 121.379 119.950 -0.705 0.000 2.186 100 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 100 F C 2.148 177.685 175.800 -0.439 0.000 1.090 100 F CA 1.429 58.873 58.000 -0.926 0.000 1.307 100 F CB -0.001 38.513 39.000 -0.810 0.000 1.019 100 F HN 0.068 nan 8.300 nan 0.000 0.489 101 Q N -0.773 118.758 119.800 -0.448 0.000 2.079 101 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 101 Q C 2.144 178.016 176.000 -0.213 0.000 0.974 101 Q CA 1.623 57.212 55.803 -0.356 0.000 0.840 101 Q CB -0.382 28.210 28.738 -0.242 0.000 0.898 101 Q HN 0.371 nan 8.270 nan 0.000 0.430 102 F N -0.271 119.462 119.950 -0.362 0.000 2.234 102 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 102 F C 1.748 177.298 175.800 -0.417 0.000 1.087 102 F CA 1.178 58.950 58.000 -0.379 0.000 1.340 102 F CB -0.765 37.985 39.000 -0.418 0.000 1.031 102 F HN 0.210 nan 8.300 nan 0.000 0.500 103 H N -1.473 117.539 119.070 -0.096 0.000 2.525 103 H HA 0.144 4.699 4.556 -0.001 0.000 0.275 103 H C 0.228 175.415 175.328 -0.235 0.000 0.984 103 H CA 0.659 56.630 56.048 -0.128 0.000 1.264 103 H CB 0.100 29.816 29.762 -0.077 0.000 1.432 103 H HN 0.036 nan 8.280 nan 0.000 0.549 104 N N 1.107 119.593 118.700 -0.356 0.000 2.765 104 N HA 0.061 4.800 4.740 -0.001 0.000 0.277 104 N C -2.259 173.054 175.510 -0.328 0.000 1.750 104 N CA -0.808 52.001 53.050 -0.401 0.000 0.827 104 N CB 1.479 39.532 38.487 -0.723 0.000 1.200 104 N HN 0.254 nan 8.380 nan 0.000 0.494 105 P HA -0.099 nan 4.420 nan 0.000 0.217 105 P C 1.149 178.413 177.300 -0.059 0.000 1.150 105 P CA 1.066 64.107 63.100 -0.099 0.000 0.832 105 P CB 0.565 32.233 31.700 -0.053 0.000 0.787 106 R N -0.522 119.953 120.500 -0.042 0.000 2.073 106 R HA 0.067 4.406 4.340 -0.001 0.000 0.229 106 R C 2.702 179.011 176.300 0.015 0.000 1.120 106 R CA 0.811 56.915 56.100 0.008 0.000 0.967 106 R CB -0.952 29.363 30.300 0.026 0.000 0.862 106 R HN 0.187 nan 8.270 nan 0.000 0.436 107 L N 0.406 121.612 121.223 -0.029 0.000 2.046 107 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 107 L C 2.662 179.556 176.870 0.039 0.000 1.077 107 L CA 1.311 56.146 54.840 -0.007 0.000 0.747 107 L CB -0.524 41.525 42.059 -0.016 0.000 0.896 107 L HN 0.269 nan 8.230 nan 0.000 0.432 108 A N -0.659 122.155 122.820 -0.009 0.000 1.902 108 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 108 A C 2.184 179.841 177.584 0.121 0.000 1.181 108 A CA 1.799 53.876 52.037 0.066 0.000 0.623 108 A CB -0.482 18.490 19.000 -0.046 0.000 0.818 108 A HN 0.399 nan 8.150 nan 0.000 0.443 109 Q N 0.121 119.977 119.800 0.093 0.000 2.119 109 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 109 Q C 1.689 177.828 176.000 0.232 0.000 0.972 109 Q CA 1.745 57.644 55.803 0.160 0.000 0.847 109 Q CB -0.489 28.313 28.738 0.106 0.000 0.903 109 Q HN 0.691 nan 8.270 nan 0.000 0.433 110 I N 0.034 120.711 120.570 0.177 0.000 2.226 110 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 110 I C 2.172 178.392 176.117 0.171 0.000 1.100 110 I CA 1.068 62.484 61.300 0.193 0.000 1.374 110 I CB -0.466 37.599 38.000 0.108 0.000 1.057 110 I HN 0.268 nan 8.210 nan 0.000 0.413 111 A N -0.160 122.737 122.820 0.129 0.000 1.969 111 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 111 A C 2.274 179.952 177.584 0.156 0.000 1.169 111 A CA 1.317 53.418 52.037 0.107 0.000 0.635 111 A CB -0.884 18.178 19.000 0.104 0.000 0.810 111 A HN 0.528 nan 8.150 nan 0.000 0.445 112 Y N 0.654 121.013 120.300 0.099 0.000 2.200 112 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 112 Y C 2.175 178.180 175.900 0.175 0.000 1.137 112 Y CA 2.111 60.288 58.100 0.128 0.000 1.163 112 Y CB -0.174 38.379 38.460 0.156 0.000 0.988 112 Y HN 0.231 nan 8.280 nan 0.000 0.518 113 K N -0.079 120.462 120.400 0.235 0.000 2.147 113 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 113 K C 2.220 178.881 176.600 0.102 0.000 1.049 113 K CA 0.896 57.298 56.287 0.192 0.000 0.936 113 K CB -0.313 32.342 32.500 0.258 0.000 0.722 113 K HN 0.402 nan 8.250 nan 0.000 0.446 114 A N 1.145 124.022 122.820 0.094 0.000 2.070 114 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 114 A C 1.943 179.455 177.584 -0.120 0.000 1.159 114 A CA 1.133 53.203 52.037 0.055 0.000 0.656 114 A CB -0.485 18.571 19.000 0.093 0.000 0.800 114 A HN 0.186 nan 8.150 nan 0.000 0.453 115 L N -2.492 118.541 121.223 -0.316 0.000 2.376 115 L HA -0.109 4.230 4.340 -0.001 0.000 0.219 115 L C 1.910 178.305 176.870 -0.792 0.000 1.133 115 L CA 0.971 55.426 54.840 -0.642 0.000 0.816 115 L CB -0.227 41.243 42.059 -0.981 0.000 0.933 115 L HN 0.580 nan 8.230 nan 0.000 0.449 116 Y N -2.536 117.686 120.300 -0.130 0.000 2.701 116 Y HA 0.185 4.735 4.550 -0.001 0.000 0.275 116 Y C 0.720 176.589 175.900 -0.051 0.000 1.133 116 Y CA -1.203 56.840 58.100 -0.095 0.000 1.241 116 Y CB 0.007 38.396 38.460 -0.118 0.000 1.389 116 Y HN -0.077 nan 8.280 nan 0.000 0.486 117 D N 1.504 121.969 120.400 0.109 0.000 2.362 117 D HA 0.224 4.864 4.640 -0.001 0.000 0.242 117 D C 0.044 176.347 176.300 0.006 0.000 1.132 117 D CA 0.492 54.532 54.000 0.067 0.000 0.907 117 D CB 0.506 41.357 40.800 0.085 0.000 1.195 117 D HN 0.392 nan 8.370 nan 0.000 0.429 118 D N 0.776 121.171 120.400 -0.008 0.000 2.455 118 D HA 0.397 5.036 4.640 -0.001 0.000 0.234 118 D C 0.422 176.637 176.300 -0.142 0.000 1.224 118 D CA -0.491 53.480 54.000 -0.049 0.000 0.999 118 D CB -0.373 40.413 40.800 -0.024 0.000 1.072 118 D HN 0.259 nan 8.370 nan 0.000 0.514 119 V N -0.713 119.076 119.914 -0.208 0.000 2.630 119 V HA 0.831 4.950 4.120 -0.001 0.000 0.305 119 V C -2.449 173.409 176.094 -0.394 0.000 1.046 119 V CA -2.293 59.723 62.300 -0.474 0.000 0.934 119 V CB 1.666 33.219 31.823 -0.450 0.000 1.003 119 V HN 0.309 nan 8.190 nan 0.000 0.451 120 P HA 0.499 nan 4.420 nan 0.000 0.241 120 P C -0.893 176.353 177.300 -0.090 0.000 1.780 120 P CA -0.009 62.931 63.100 -0.266 0.000 1.111 120 P CB 0.251 31.788 31.700 -0.271 0.000 1.852 121 L N 4.409 125.617 121.223 -0.025 0.000 2.342 121 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 121 L C -1.960 174.922 176.870 0.021 0.000 1.008 121 L CA -2.433 52.431 54.840 0.040 0.000 0.818 121 L CB 1.609 43.710 42.059 0.070 0.000 1.296 121 L HN 0.098 nan 8.230 nan 0.000 0.427 122 P HA 0.132 nan 4.420 nan 0.000 0.272 122 P C 0.232 177.544 177.300 0.019 0.000 1.223 122 P CA -0.322 62.791 63.100 0.023 0.000 0.784 122 P CB 0.822 32.538 31.700 0.027 0.000 0.923 123 A N 1.917 124.747 122.820 0.017 0.000 1.917 123 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 123 A C 1.903 179.501 177.584 0.023 0.000 1.182 123 A CA 1.962 54.010 52.037 0.019 0.000 0.633 123 A CB -1.110 17.898 19.000 0.015 0.000 0.819 123 A HN 0.621 nan 8.150 nan 0.000 0.448 124 E N -0.110 120.102 120.200 0.020 0.000 2.110 124 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 124 E C 1.158 177.769 176.600 0.018 0.000 0.988 124 E CA 1.164 57.575 56.400 0.019 0.000 0.804 124 E CB -0.499 29.210 29.700 0.015 0.000 0.745 124 E HN 0.634 nan 8.360 nan 0.000 0.458 128 V N 1.440 121.382 119.914 0.048 0.000 2.358 128 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 128 V C 2.087 178.176 176.094 -0.008 0.000 1.047 128 V CA 2.122 64.434 62.300 0.019 0.000 1.035 128 V CB -0.504 31.317 31.823 -0.004 0.000 0.658 128 V HN 0.376 nan 8.190 nan 0.000 0.452 129 I N -0.426 120.127 120.570 -0.028 0.000 2.179 129 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 129 I C 2.646 178.696 176.117 -0.110 0.000 1.088 129 I CA 1.735 63.000 61.300 -0.058 0.000 1.357 129 I CB -0.323 37.644 38.000 -0.055 0.000 1.051 129 I HN 0.155 nan 8.210 nan 0.000 0.409 130 R N -0.990 119.397 120.500 -0.188 0.000 2.254 130 R HA 0.064 4.403 4.340 -0.001 0.000 0.195 130 R C 1.091 177.021 176.300 -0.617 0.000 0.957 130 R CA 0.695 56.539 56.100 -0.427 0.000 1.024 130 R CB 0.092 30.067 30.300 -0.542 0.000 0.952 130 R HN 0.486 nan 8.270 nan 0.000 0.484 131 H N -2.416 116.663 119.070 0.016 0.000 3.535 131 H HA 0.211 4.766 4.556 -0.001 0.000 0.260 131 H C 1.637 177.038 175.328 0.121 0.000 1.173 131 H CA 0.160 56.247 56.048 0.066 0.000 1.168 131 H CB 0.830 30.608 29.762 0.027 0.000 1.568 131 H HN 0.178 nan 8.280 nan 0.000 0.602 132 G N 0.928 109.808 108.800 0.133 0.000 2.480 132 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.216 132 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.216 132 G C 1.879 176.811 174.900 0.053 0.000 1.200 132 G CA 1.411 46.557 45.100 0.077 0.000 0.782 132 G HN 0.468 nan 8.290 nan 0.000 0.554 133 S N 0.423 116.138 115.700 0.026 0.000 2.368 133 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 133 S C 2.146 176.734 174.600 -0.020 0.000 1.030 133 S CA 1.365 59.510 58.200 -0.090 0.000 0.999 133 S CB -0.616 62.575 63.200 -0.015 0.000 0.844 133 S HN 0.345 nan 8.310 nan 0.000 0.459 134 F N 3.245 123.264 119.950 0.114 0.000 2.095 134 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 134 F C 2.542 178.434 175.800 0.155 0.000 1.104 134 F CA 1.144 59.279 58.000 0.225 0.000 1.232 134 F CB -0.855 38.273 39.000 0.213 0.000 0.987 134 F HN 0.279 nan 8.300 nan 0.000 0.475 135 A N -0.751 122.222 122.820 0.256 0.000 1.933 135 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 135 A C 2.084 179.672 177.584 0.007 0.000 1.175 135 A CA 1.691 53.808 52.037 0.133 0.000 0.628 135 A CB -1.597 17.509 19.000 0.177 0.000 0.814 135 A HN 0.646 nan 8.150 nan 0.000 0.444 136 Y N -0.558 119.637 120.300 -0.175 0.000 2.200 136 Y HA -0.144 4.406 4.550 -0.001 0.000 0.290 136 Y C 1.861 177.609 175.900 -0.254 0.000 1.137 136 Y CA 1.526 59.475 58.100 -0.252 0.000 1.163 136 Y CB -0.460 37.780 38.460 -0.367 0.000 0.988 136 Y HN 0.275 nan 8.280 nan 0.000 0.518 137 F N 0.696 120.512 119.950 -0.223 0.000 2.171 137 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 137 F C 2.523 178.106 175.800 -0.363 0.000 1.090 137 F CA 1.762 59.553 58.000 -0.348 0.000 1.293 137 F CB -0.876 37.928 39.000 -0.326 0.000 1.013 137 F HN -0.026 nan 8.300 nan 0.000 0.486 138 K N 0.282 120.546 120.400 -0.227 0.000 2.057 138 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 138 K C 2.240 178.741 176.600 -0.165 0.000 1.049 138 K CA 1.518 57.661 56.287 -0.240 0.000 0.931 138 K CB -0.241 32.082 32.500 -0.295 0.000 0.714 138 K HN 0.318 nan 8.250 nan 0.000 0.440 139 Q N 0.536 120.228 119.800 -0.180 0.000 2.084 139 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 139 Q C 2.129 178.001 176.000 -0.213 0.000 0.978 139 Q CA 1.370 57.070 55.803 -0.172 0.000 0.844 139 Q CB -0.014 28.623 28.738 -0.167 0.000 0.898 139 Q HN 0.359 nan 8.270 nan 0.000 0.426 140 L N -0.266 120.774 121.223 -0.306 0.000 2.046 140 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 140 L C 2.407 179.169 176.870 -0.181 0.000 1.077 140 L CA 0.758 55.434 54.840 -0.274 0.000 0.747 140 L CB -0.393 41.486 42.059 -0.301 0.000 0.896 140 L HN 0.134 nan 8.230 nan 0.000 0.432 141 V N -0.244 119.581 119.914 -0.147 0.000 2.358 141 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 141 V C 2.327 178.372 176.094 -0.081 0.000 1.047 141 V CA 1.674 63.911 62.300 -0.104 0.000 1.035 141 V CB -0.457 31.318 31.823 -0.081 0.000 0.658 141 V HN 0.433 nan 8.190 nan 0.000 0.452 142 E N -0.326 119.823 120.200 -0.084 0.000 2.110 142 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 142 E C 2.362 178.924 176.600 -0.062 0.000 0.988 142 E CA 1.284 57.647 56.400 -0.061 0.000 0.804 142 E CB -0.121 29.544 29.700 -0.058 0.000 0.745 142 E HN 0.658 nan 8.360 nan 0.000 0.458 143 Q N -0.449 119.299 119.800 -0.086 0.000 2.079 143 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 143 Q C 2.340 178.297 176.000 -0.071 0.000 0.974 143 Q CA 1.275 57.028 55.803 -0.084 0.000 0.840 143 Q CB -0.181 28.489 28.738 -0.113 0.000 0.898 143 Q HN 0.341 nan 8.270 nan 0.000 0.430 144 G N 0.708 109.459 108.800 -0.081 0.000 2.422 144 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 144 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 144 G C 1.379 176.264 174.900 -0.025 0.000 1.146 144 G CA 0.536 45.599 45.100 -0.061 0.000 0.769 144 G HN 0.216 nan 8.290 nan 0.000 0.547 145 I N 1.226 121.782 120.570 -0.023 0.000 2.286 145 I HA -0.085 4.085 4.170 -0.001 0.000 0.245 145 I C 3.253 179.364 176.117 -0.009 0.000 1.104 145 I CA 0.848 62.144 61.300 -0.006 0.000 1.397 145 I CB -0.172 37.825 38.000 -0.006 0.000 1.072 145 I HN 0.218 nan 8.210 nan 0.000 0.417 146 A N 1.470 124.279 122.820 -0.019 0.000 1.902 146 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 146 A C 1.701 179.275 177.584 -0.016 0.000 1.181 146 A CA 2.248 54.274 52.037 -0.019 0.000 0.623 146 A CB -0.813 18.171 19.000 -0.027 0.000 0.818 146 A HN 0.610 nan 8.150 nan 0.000 0.443 147 D N -2.505 117.884 120.400 -0.019 0.000 2.328 147 D HA 0.331 4.970 4.640 -0.001 0.000 0.226 147 D C 1.087 177.386 176.300 -0.003 0.000 1.066 147 D CA 0.788 54.779 54.000 -0.015 0.000 0.861 147 D CB -0.490 40.296 40.800 -0.023 0.000 0.912 147 D HN 0.701 nan 8.370 nan 0.000 0.521 148 G N 0.188 108.989 108.800 0.002 0.000 2.155 148 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.257 148 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.257 148 G C 1.238 176.152 174.900 0.024 0.000 0.983 148 G CA 0.871 45.978 45.100 0.012 0.000 0.676 148 G HN 0.633 nan 8.290 nan 0.000 0.528 149 S N -1.093 114.624 115.700 0.028 0.000 2.425 149 S HA 0.427 4.896 4.470 -0.001 0.000 0.225 149 S C 1.234 175.886 174.600 0.086 0.000 1.024 149 S CA 0.658 58.891 58.200 0.056 0.000 0.951 149 S CB 0.223 63.455 63.200 0.054 0.000 0.796 149 S HN 0.554 nan 8.310 nan 0.000 0.498 150 L N 1.656 122.921 121.223 0.070 0.000 2.400 150 L HA 0.474 4.813 4.340 -0.001 0.000 0.264 150 L C -0.071 176.836 176.870 0.061 0.000 1.061 150 L CA -1.286 53.609 54.840 0.090 0.000 0.799 150 L CB 1.187 43.292 42.059 0.076 0.000 1.240 150 L HN -0.046 nan 8.230 nan 0.000 0.461 151 V N 2.876 122.828 119.914 0.063 0.000 2.584 151 V HA -0.051 4.069 4.120 -0.001 0.000 0.303 151 V C -1.053 175.061 176.094 0.033 0.000 1.035 151 V CA -0.545 61.781 62.300 0.043 0.000 1.172 151 V CB 0.454 32.303 31.823 0.043 0.000 0.896 151 V HN 0.742 nan 8.190 nan 0.000 0.486 152 P HA -0.154 nan 4.420 nan 0.000 0.217 152 P C 0.864 178.175 177.300 0.018 0.000 1.150 152 P CA 1.494 64.605 63.100 0.019 0.000 0.832 152 P CB 0.105 31.814 31.700 0.015 0.000 0.787 153 D N -1.479 118.933 120.400 0.020 0.000 2.349 153 D HA 0.030 4.669 4.640 -0.001 0.000 0.224 153 D C 0.725 177.039 176.300 0.024 0.000 1.029 153 D CA -0.328 53.684 54.000 0.020 0.000 0.879 153 D CB -0.715 40.096 40.800 0.019 0.000 0.906 153 D HN 0.024 nan 8.370 nan 0.000 0.528 154 L N 1.453 122.693 121.223 0.028 0.000 2.499 154 L HA 0.127 4.466 4.340 -0.001 0.000 0.273 154 L C -0.337 176.551 176.870 0.031 0.000 1.195 154 L CA 0.178 55.039 54.840 0.035 0.000 0.882 154 L CB 0.612 42.695 42.059 0.041 0.000 1.133 154 L HN -0.023 nan 8.230 nan 0.000 0.483 155 D N 3.571 123.994 120.400 0.039 0.000 2.339 155 D HA 0.365 5.004 4.640 -0.001 0.000 0.241 155 D C 1.006 177.332 176.300 0.042 0.000 1.183 155 D CA 0.503 54.527 54.000 0.041 0.000 0.859 155 D CB 1.450 42.279 40.800 0.049 0.000 1.067 155 D HN 0.734 nan 8.370 nan 0.000 0.484 156 A N 4.028 126.863 122.820 0.024 0.000 1.908 156 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 156 A C 1.930 179.512 177.584 -0.004 0.000 1.181 156 A CA 1.532 53.567 52.037 -0.003 0.000 0.627 156 A CB -0.462 18.525 19.000 -0.022 0.000 0.818 156 A HN 0.800 nan 8.150 nan 0.000 0.445 157 D N -0.908 119.528 120.400 0.061 0.000 2.097 157 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 157 D C 1.832 178.282 176.300 0.249 0.000 0.989 157 D CA 1.930 56.035 54.000 0.176 0.000 0.827 157 D CB -0.055 40.890 40.800 0.240 0.000 0.966 157 D HN 0.382 nan 8.370 nan 0.000 0.456 158 T N 0.551 115.215 114.554 0.183 0.000 2.708 158 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 158 T C 2.036 176.881 174.700 0.241 0.000 1.037 158 T CA 1.601 63.833 62.100 0.219 0.000 1.146 158 T CB -0.358 68.590 68.868 0.133 0.000 0.865 158 T HN 0.258 nan 8.240 nan 0.000 0.435 159 A N 1.387 124.279 122.820 0.120 0.000 1.933 159 A HA 0.188 4.508 4.320 -0.001 0.000 0.218 159 A C 2.619 180.199 177.584 -0.006 0.000 1.175 159 A CA 1.745 53.819 52.037 0.062 0.000 0.628 159 A CB -1.009 18.009 19.000 0.029 0.000 0.814 159 A HN 0.505 nan 8.150 nan 0.000 0.444 160 A N -0.978 121.806 122.820 -0.059 0.000 1.930 160 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 160 A C 2.010 179.590 177.584 -0.006 0.000 1.175 160 A CA 1.511 53.413 52.037 -0.225 0.000 0.627 160 A CB -0.704 17.861 19.000 -0.726 0.000 0.815 160 A HN 0.783 nan 8.150 nan 0.000 0.443 161 F N 0.996 121.070 119.950 0.207 0.000 2.102 161 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 161 F C 2.092 177.985 175.800 0.155 0.000 1.105 161 F CA 2.105 60.319 58.000 0.357 0.000 1.239 161 F CB -0.522 38.668 39.000 0.316 0.000 0.991 161 F HN 0.017 nan 8.300 nan 0.000 0.474 162 V N 1.128 120.937 119.914 -0.176 0.000 2.295 162 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 162 V C 2.558 178.498 176.094 -0.256 0.000 1.049 162 V CA 2.111 64.244 62.300 -0.278 0.000 1.024 162 V CB -0.860 30.947 31.823 -0.027 0.000 0.648 162 V HN 0.426 nan 8.190 nan 0.000 0.447 163 L N 0.135 121.185 121.223 -0.288 0.000 2.017 163 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 163 L C 2.465 178.998 176.870 -0.562 0.000 1.073 163 L CA 2.067 56.592 54.840 -0.525 0.000 0.745 163 L CB -0.743 40.695 42.059 -1.035 0.000 0.894 163 L HN 0.400 nan 8.230 nan 0.000 0.432 164 N N 0.026 118.499 118.700 -0.378 0.000 2.084 164 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 164 N C 1.789 177.338 175.510 0.066 0.000 1.030 164 N CA 1.772 54.845 53.050 0.038 0.000 0.849 164 N CB -0.116 38.576 38.487 0.341 0.000 1.012 164 N HN 0.264 nan 8.380 nan 0.000 0.423 165 V N -2.053 117.797 119.914 -0.107 0.000 2.427 165 V HA -0.078 4.041 4.120 -0.001 0.000 0.248 165 V C 2.122 178.216 176.094 0.000 0.000 1.051 165 V CA 1.500 63.749 62.300 -0.084 0.000 1.048 165 V CB -0.893 30.758 31.823 -0.287 0.000 0.666 165 V HN 0.101 nan 8.190 nan 0.000 0.456 166 V N -0.259 119.648 119.914 -0.012 0.000 2.307 166 V HA -0.147 3.973 4.120 -0.001 0.000 0.245 166 V C 2.440 178.592 176.094 0.097 0.000 1.045 166 V CA 2.429 64.746 62.300 0.029 0.000 1.024 166 V CB -0.838 30.997 31.823 0.020 0.000 0.651 166 V HN 0.485 nan 8.190 nan 0.000 0.449 167 F N 0.702 120.627 119.950 -0.043 0.000 2.216 167 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 167 F C 2.550 178.402 175.800 0.088 0.000 1.085 167 F CA 1.851 59.877 58.000 0.044 0.000 1.326 167 F CB -1.050 38.040 39.000 0.151 0.000 1.027 167 F HN 0.103 nan 8.300 nan 0.000 0.497 168 T N -1.044 113.684 114.554 0.290 0.000 2.857 168 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 168 T C 1.653 176.497 174.700 0.241 0.000 1.048 168 T CA 1.278 63.543 62.100 0.274 0.000 1.139 168 T CB -0.038 68.995 68.868 0.276 0.000 0.874 168 T HN 0.160 nan 8.240 nan 0.000 0.455 169 E N 0.315 120.617 120.200 0.170 0.000 2.431 169 E HA 0.197 4.546 4.350 -0.001 0.000 0.200 169 E C 1.920 178.558 176.600 0.063 0.000 0.995 169 E CA -0.083 56.392 56.400 0.125 0.000 0.915 169 E CB -0.125 29.650 29.700 0.124 0.000 0.930 169 E HN 0.255 nan 8.360 nan 0.000 0.496 170 L N 1.527 122.768 121.223 0.030 0.000 2.012 170 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 170 L C 2.150 179.051 176.870 0.051 0.000 1.073 170 L CA 2.336 57.191 54.840 0.025 0.000 0.748 170 L CB -1.050 40.971 42.059 -0.062 0.000 0.891 170 L HN 0.155 nan 8.230 nan 0.000 0.431 171 G N -0.724 108.064 108.800 -0.020 0.000 2.476 171 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 171 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 171 G C 1.452 176.404 174.900 0.085 0.000 1.164 171 G CA 0.966 46.051 45.100 -0.025 0.000 0.768 171 G HN 0.491 nan 8.290 nan 0.000 0.560 172 N N 0.127 118.833 118.700 0.010 0.000 2.166 172 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 172 N C 1.878 177.420 175.510 0.053 0.000 1.019 172 N CA 1.406 54.450 53.050 -0.011 0.000 0.856 172 N CB -0.525 37.892 38.487 -0.118 0.000 0.993 172 N HN 0.536 nan 8.380 nan 0.000 0.426 173 H N 0.902 119.971 119.070 -0.002 0.000 2.389 173 H HA 0.150 4.705 4.556 -0.001 0.000 0.299 173 H C 2.097 177.436 175.328 0.018 0.000 1.081 173 H CA 1.006 57.050 56.048 -0.005 0.000 1.345 173 H CB -0.224 29.534 29.762 -0.007 0.000 1.393 173 H HN 0.063 nan 8.280 nan 0.000 0.520 174 L N -0.371 120.901 121.223 0.082 0.000 2.046 174 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 174 L C 2.378 179.336 176.870 0.147 0.000 1.077 174 L CA 1.361 56.321 54.840 0.200 0.000 0.747 174 L CB -0.397 41.874 42.059 0.353 0.000 0.896 174 L HN 0.324 nan 8.230 nan 0.000 0.432 175 I N -0.327 120.295 120.570 0.085 0.000 2.142 175 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 175 I C 2.652 178.720 176.117 -0.082 0.000 1.078 175 I CA 1.444 62.734 61.300 -0.016 0.000 1.343 175 I CB -0.321 37.669 38.000 -0.017 0.000 1.046 175 I HN 0.316 nan 8.210 nan 0.000 0.405 176 E N 1.009 121.137 120.200 -0.121 0.000 2.118 176 E HA -0.291 4.058 4.350 -0.001 0.000 0.195 176 E C 2.384 178.825 176.600 -0.264 0.000 0.992 176 E CA 1.340 57.642 56.400 -0.164 0.000 0.804 176 E CB 0.034 29.650 29.700 -0.141 0.000 0.741 176 E HN 0.307 nan 8.360 nan 0.000 0.458 177 R N -1.136 119.099 120.500 -0.441 0.000 2.066 177 R HA -0.052 4.288 4.340 -0.001 0.000 0.224 177 R C 1.703 177.630 176.300 -0.620 0.000 1.122 177 R CA 1.286 56.992 56.100 -0.657 0.000 0.974 177 R CB 0.007 29.675 30.300 -1.054 0.000 0.871 177 R HN 0.163 nan 8.270 nan 0.000 0.435 178 F N 0.033 119.902 119.950 -0.135 0.000 2.559 178 F HA 0.391 4.918 4.527 -0.001 0.000 0.286 178 F C 0.823 176.555 175.800 -0.113 0.000 1.108 178 F CA -0.155 57.780 58.000 -0.107 0.000 1.436 178 F CB 0.055 38.999 39.000 -0.095 0.000 1.130 178 F HN -0.059 nan 8.300 nan 0.000 0.584 179 A N 0.827 123.658 122.820 0.018 0.000 2.347 179 A HA 0.458 4.778 4.320 -0.001 0.000 0.287 179 A C 1.114 178.666 177.584 -0.054 0.000 1.199 179 A CA -0.216 51.794 52.037 -0.046 0.000 0.851 179 A CB 0.226 19.165 19.000 -0.102 0.000 1.118 179 A HN 0.105 nan 8.150 nan 0.000 0.525 180 V N 2.535 122.423 119.914 -0.044 0.000 2.229 180 V HA -0.092 4.027 4.120 -0.001 0.000 0.243 180 V C 1.207 177.273 176.094 -0.047 0.000 1.042 180 V CA 2.027 64.302 62.300 -0.043 0.000 1.000 180 V CB -0.531 31.273 31.823 -0.032 0.000 0.637 180 V HN 0.894 nan 8.190 nan 0.000 0.446 181 N N 0.707 119.379 118.700 -0.047 0.000 2.800 181 N HA 0.234 4.973 4.740 -0.001 0.000 0.240 181 N C -1.654 173.821 175.510 -0.057 0.000 1.096 181 N CA -2.194 50.828 53.050 -0.046 0.000 0.877 181 N CB 1.457 39.921 38.487 -0.038 0.000 1.138 181 N HN 0.115 nan 8.380 nan 0.000 0.509 182 P HA -0.138 nan 4.420 nan 0.000 0.218 182 P C 1.033 178.289 177.300 -0.074 0.000 1.148 182 P CA 0.838 63.888 63.100 -0.084 0.000 0.822 182 P CB 0.323 31.974 31.700 -0.082 0.000 0.784 183 A N 1.706 124.494 122.820 -0.053 0.000 1.859 183 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 183 A C 2.328 179.886 177.584 -0.043 0.000 1.198 183 A CA 2.579 54.591 52.037 -0.041 0.000 0.629 183 A CB -1.437 17.545 19.000 -0.030 0.000 0.830 183 A HN 0.437 nan 8.150 nan 0.000 0.446 184 E N -0.858 119.317 120.200 -0.042 0.000 2.107 184 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 184 E C 1.834 178.405 176.600 -0.049 0.000 0.982 184 E CA 1.141 57.519 56.400 -0.038 0.000 0.809 184 E CB -0.451 29.229 29.700 -0.032 0.000 0.756 184 E HN 0.356 nan 8.360 nan 0.000 0.459 185 L N 0.747 121.930 121.223 -0.067 0.000 2.083 185 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 185 L C 2.241 179.047 176.870 -0.107 0.000 1.083 185 L CA 1.436 56.223 54.840 -0.089 0.000 0.752 185 L CB -0.162 41.831 42.059 -0.110 0.000 0.899 185 L HN 0.219 nan 8.230 nan 0.000 0.433 186 L N -1.594 119.565 121.223 -0.107 0.000 2.131 186 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 186 L C 2.673 179.506 176.870 -0.061 0.000 1.087 186 L CA 0.822 55.598 54.840 -0.107 0.000 0.767 186 L CB -0.413 41.585 42.059 -0.102 0.000 0.917 186 L HN 0.193 nan 8.230 nan 0.000 0.441 187 R N 0.247 120.720 120.500 -0.044 0.000 2.066 187 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 187 R C 2.018 178.307 176.300 -0.018 0.000 1.131 187 R CA 1.325 57.411 56.100 -0.024 0.000 0.955 187 R CB 0.060 30.348 30.300 -0.019 0.000 0.851 187 R HN 0.254 nan 8.270 nan 0.000 0.432 188 E N -0.816 119.369 120.200 -0.025 0.000 2.358 188 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 188 E C 0.997 177.589 176.600 -0.014 0.000 1.010 188 E CA 0.960 57.349 56.400 -0.018 0.000 0.856 188 E CB 0.308 29.994 29.700 -0.022 0.000 0.795 188 E HN 0.661 nan 8.360 nan 0.000 0.504 189 G N 0.674 109.459 108.800 -0.025 0.000 2.132 189 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.228 189 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.228 189 G C 0.925 175.806 174.900 -0.032 0.000 1.000 189 G CA 0.297 45.388 45.100 -0.015 0.000 0.693 189 G HN 0.455 nan 8.290 nan 0.000 0.515 190 G N -0.161 108.604 108.800 -0.058 0.000 2.920 190 G HA2 0.246 4.206 3.960 -0.001 0.000 0.208 190 G HA3 0.246 4.206 3.960 -0.001 0.000 0.208 190 G C 1.538 176.374 174.900 -0.106 0.000 1.159 190 G CA 1.008 46.069 45.100 -0.065 0.000 0.784 190 G HN 0.719 nan 8.290 nan 0.000 0.535 191 I N 1.812 122.281 120.570 -0.168 0.000 2.423 191 I HA -0.179 3.990 4.170 -0.001 0.000 0.254 191 I C 2.761 178.744 176.117 -0.224 0.000 1.151 191 I CA 1.210 62.334 61.300 -0.292 0.000 1.421 191 I CB 0.123 37.806 38.000 -0.528 0.000 1.079 191 I HN 0.110 nan 8.210 nan 0.000 0.431 192 V N -1.607 118.240 119.914 -0.112 0.000 2.720 192 V HA -0.195 3.925 4.120 -0.001 0.000 0.256 192 V C 2.085 178.155 176.094 -0.041 0.000 1.082 192 V CA 1.632 63.913 62.300 -0.032 0.000 1.101 192 V CB -1.253 30.592 31.823 0.037 0.000 0.693 192 V HN 0.428 nan 8.190 nan 0.000 0.479 193 L N -0.631 120.554 121.223 -0.064 0.000 2.552 193 L HA 0.159 4.499 4.340 -0.001 0.000 0.227 193 L C 2.060 178.879 176.870 -0.086 0.000 1.146 193 L CA 0.763 55.567 54.840 -0.059 0.000 0.858 193 L CB -0.287 41.742 42.059 -0.051 0.000 0.969 193 L HN 0.334 nan 8.230 nan 0.000 0.451 194 L N -0.836 120.314 121.223 -0.121 0.000 2.640 194 L HA 0.043 4.383 4.340 -0.001 0.000 0.230 194 L C 2.931 179.676 176.870 -0.207 0.000 1.123 194 L CA 0.122 54.855 54.840 -0.179 0.000 0.900 194 L CB -0.574 41.370 42.059 -0.191 0.000 1.146 194 L HN 0.285 nan 8.230 nan 0.000 0.484 195 Q N 1.162 120.895 119.800 -0.112 0.000 2.112 195 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 195 Q C -0.099 175.835 176.000 -0.111 0.000 0.987 195 Q CA 2.103 57.863 55.803 -0.071 0.000 0.858 195 Q CB -2.368 26.363 28.738 -0.012 0.000 0.905 195 Q HN 0.366 nan 8.270 nan 0.000 0.420 196 P HA 0.012 nan 4.420 nan 0.000 0.215 196 P C 0.664 177.867 177.300 -0.162 0.000 1.153 196 P CA 1.508 64.544 63.100 -0.105 0.000 0.853 196 P CB -0.343 31.308 31.700 -0.082 0.000 0.788 200 R N 1.392 121.872 120.500 -0.032 0.000 2.096 200 R HA 0.049 4.388 4.340 -0.001 0.000 0.235 200 R C 1.741 178.059 176.300 0.030 0.000 1.127 200 R CA 1.922 58.022 56.100 -0.001 0.000 0.968 200 R CB 0.003 30.301 30.300 -0.003 0.000 0.861 200 R HN 0.120 nan 8.270 nan 0.000 0.440 201 V N 0.744 120.691 119.914 0.054 0.000 2.379 201 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 201 V C 2.149 178.270 176.094 0.046 0.000 1.044 201 V CA 1.529 63.887 62.300 0.097 0.000 1.036 201 V CB -0.291 31.655 31.823 0.206 0.000 0.664 201 V HN 0.284 nan 8.190 nan 0.000 0.453 202 I N 0.074 120.652 120.570 0.013 0.000 2.208 202 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 202 I C 2.548 178.658 176.117 -0.013 0.000 1.097 202 I CA 1.755 63.038 61.300 -0.028 0.000 1.363 202 I CB -0.362 37.605 38.000 -0.055 0.000 1.051 202 I HN 0.376 nan 8.210 nan 0.000 0.413 203 E N 0.112 120.315 120.200 0.005 0.000 2.072 203 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 203 E C 2.269 178.878 176.600 0.014 0.000 0.985 203 E CA 0.807 57.216 56.400 0.016 0.000 0.801 203 E CB -0.060 29.651 29.700 0.018 0.000 0.750 203 E HN 0.440 nan 8.360 nan 0.000 0.452 204 Q N 0.410 120.220 119.800 0.016 0.000 2.096 204 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 204 Q C 2.437 178.441 176.000 0.006 0.000 0.982 204 Q CA 1.095 56.907 55.803 0.014 0.000 0.850 204 Q CB -0.233 28.523 28.738 0.030 0.000 0.901 204 Q HN 0.214 nan 8.270 nan 0.000 0.422 205 V N 1.405 121.322 119.914 0.005 0.000 2.287 205 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 205 V C 2.360 178.459 176.094 0.008 0.000 1.053 205 V CA 1.334 63.631 62.300 -0.005 0.000 1.027 205 V CB -0.491 31.314 31.823 -0.030 0.000 0.646 205 V HN 0.298 nan 8.190 nan 0.000 0.447 206 I N 0.183 120.766 120.570 0.022 0.000 2.286 206 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 206 I C 2.275 178.385 176.117 -0.011 0.000 1.115 206 I CA 1.555 62.894 61.300 0.066 0.000 1.392 206 I CB -1.379 36.686 38.000 0.108 0.000 1.065 206 I HN 0.349 nan 8.210 nan 0.000 0.418 207 D N 1.014 121.396 120.400 -0.031 0.000 2.123 207 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 207 D C 2.334 178.578 176.300 -0.094 0.000 0.992 207 D CA 1.167 55.123 54.000 -0.072 0.000 0.833 207 D CB -0.182 40.596 40.800 -0.038 0.000 0.954 207 D HN 0.325 nan 8.370 nan 0.000 0.455 208 I N 0.362 120.900 120.570 -0.053 0.000 2.179 208 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 208 I C 2.352 178.434 176.117 -0.058 0.000 1.088 208 I CA 0.761 62.035 61.300 -0.045 0.000 1.357 208 I CB -0.172 37.816 38.000 -0.019 0.000 1.051 208 I HN -0.033 nan 8.210 nan 0.000 0.409 209 L N 0.154 121.355 121.223 -0.037 0.000 2.093 209 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 209 L C 2.585 179.358 176.870 -0.161 0.000 1.085 209 L CA 1.295 56.139 54.840 0.008 0.000 0.755 209 L CB -0.594 41.551 42.059 0.144 0.000 0.904 209 L HN 0.307 nan 8.230 nan 0.000 0.435 210 E N 0.576 120.472 120.200 -0.506 0.000 2.028 210 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 210 E C 2.386 178.665 176.600 -0.535 0.000 0.988 210 E CA 1.065 56.770 56.400 -1.157 0.000 0.799 210 E CB 0.104 29.218 29.700 -0.976 0.000 0.755 210 E HN 0.361 nan 8.360 nan 0.000 0.447 211 R N 0.282 120.615 120.500 -0.278 0.000 2.096 211 R HA -0.023 4.316 4.340 -0.001 0.000 0.235 211 R C 1.430 177.676 176.300 -0.091 0.000 1.127 211 R CA 0.716 56.727 56.100 -0.148 0.000 0.968 211 R CB -0.367 29.876 30.300 -0.094 0.000 0.861 211 R HN 0.092 nan 8.270 nan 0.000 0.440 215 R N 1.604 122.147 120.500 0.072 0.000 2.638 215 R HA 0.072 4.411 4.340 -0.001 0.000 0.268 215 R C 0.356 176.672 176.300 0.026 0.000 1.006 215 R CA 1.177 57.304 56.100 0.044 0.000 1.088 215 R CB 0.456 30.782 30.300 0.043 0.000 0.950 215 R HN 0.729 nan 8.270 nan 0.000 0.419 216 R N 0.000 120.511 120.500 0.018 0.000 2.786 216 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 216 R CA 0.000 56.106 56.100 0.010 0.000 0.921 216 R CB 0.000 30.305 30.300 0.008 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535