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 2wj0_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKGTRFERDL LVELWKAGFA AIRVAGSGVS PFPCPDIVAG NGRTYLAIEV DATA SEQUENCE KMRKELPLYL SADEVEQLVT FARGFGAEAY VALKLPRKKW RFFPVQMLER DATA SEQUENCE TEKNFKIDES VYPLGLEIAE VAGKF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.649 174.600 0.081 0.000 1.055 3 S CA 0.000 58.234 58.200 0.057 0.000 1.107 3 S CB 0.000 63.225 63.200 0.042 0.000 0.593 4 K N 1.575 122.041 120.400 0.110 0.000 2.442 4 K HA 0.203 4.523 4.320 0.000 0.000 0.198 4 K C 1.907 178.659 176.600 0.253 0.000 1.042 4 K CA 1.731 58.116 56.287 0.163 0.000 0.958 4 K CB -0.891 31.736 32.500 0.211 0.000 0.766 4 K HN 0.416 nan 8.250 nan 0.000 0.474 5 G N 0.048 108.977 108.800 0.215 0.000 2.596 5 G HA2 -0.362 3.599 3.960 0.000 0.000 0.223 5 G HA3 -0.362 3.599 3.960 0.000 0.000 0.223 5 G C 1.447 176.498 174.900 0.251 0.000 1.120 5 G CA 1.720 46.965 45.100 0.241 0.000 0.752 5 G HN 0.426 nan 8.290 nan 0.000 0.596 6 T N 0.191 114.837 114.554 0.154 0.000 2.607 6 T HA -0.206 4.144 4.350 0.000 0.000 0.267 6 T C 2.308 177.065 174.700 0.095 0.000 1.049 6 T CA 1.669 63.832 62.100 0.104 0.000 1.162 6 T CB -0.221 68.682 68.868 0.059 0.000 0.863 6 T HN 0.451 nan 8.240 nan 0.000 0.424 7 R N -0.057 120.470 120.500 0.045 0.000 2.139 7 R HA -0.121 4.220 4.340 0.000 0.000 0.243 7 R C 1.975 178.193 176.300 -0.136 0.000 1.145 7 R CA 1.652 57.693 56.100 -0.100 0.000 0.976 7 R CB -0.439 29.712 30.300 -0.247 0.000 0.866 7 R HN 0.403 nan 8.270 nan 0.000 0.449 8 F N 0.522 120.562 119.950 0.149 0.000 2.335 8 F HA 0.063 4.590 4.527 0.001 0.000 0.296 8 F C 2.166 178.111 175.800 0.241 0.000 1.091 8 F CA 0.911 59.082 58.000 0.285 0.000 1.399 8 F CB -0.105 39.096 39.000 0.334 0.000 1.067 8 F HN 0.070 nan 8.300 nan 0.000 0.520 9 E N 0.451 120.818 120.200 0.278 0.000 2.038 9 E HA -0.216 4.134 4.350 0.000 0.000 0.195 9 E C 2.277 178.911 176.600 0.057 0.000 1.000 9 E CA 1.242 57.708 56.400 0.110 0.000 0.803 9 E CB -0.272 29.476 29.700 0.081 0.000 0.750 9 E HN 0.386 nan 8.360 nan 0.000 0.448 10 R N 0.849 121.385 120.500 0.060 0.000 2.105 10 R HA -0.161 4.180 4.340 0.000 0.000 0.239 10 R C 1.925 178.251 176.300 0.042 0.000 1.135 10 R CA 1.431 57.551 56.100 0.033 0.000 0.967 10 R CB -0.261 30.045 30.300 0.009 0.000 0.861 10 R HN 0.215 nan 8.270 nan 0.000 0.442 11 D N 0.866 121.315 120.400 0.080 0.000 2.084 11 D HA -0.150 4.490 4.640 0.000 0.000 0.194 11 D C 1.872 178.237 176.300 0.109 0.000 0.990 11 D CA 0.868 54.952 54.000 0.139 0.000 0.826 11 D CB -0.305 40.655 40.800 0.265 0.000 0.971 11 D HN 0.038 nan 8.370 nan 0.000 0.453 12 L N 0.940 122.141 121.223 -0.038 0.000 2.042 12 L HA -0.113 4.227 4.340 0.000 0.000 0.210 12 L C 2.196 178.962 176.870 -0.174 0.000 1.076 12 L CA 1.335 55.911 54.840 -0.439 0.000 0.749 12 L CB -0.796 40.694 42.059 -0.949 0.000 0.893 12 L HN 0.037 nan 8.230 nan 0.000 0.432 13 L N -1.507 119.689 121.223 -0.046 0.000 2.089 13 L HA -0.284 4.056 4.340 0.000 0.000 0.213 13 L C 2.421 179.431 176.870 0.233 0.000 1.079 13 L CA 1.398 56.304 54.840 0.109 0.000 0.758 13 L CB -0.592 41.557 42.059 0.150 0.000 0.891 13 L HN 0.185 nan 8.230 nan 0.000 0.433 14 V N -0.716 119.279 119.914 0.136 0.000 2.307 14 V HA -0.228 3.892 4.120 0.000 0.000 0.245 14 V C 2.496 178.688 176.094 0.162 0.000 1.045 14 V CA 1.572 63.960 62.300 0.146 0.000 1.024 14 V CB -0.508 31.366 31.823 0.083 0.000 0.651 14 V HN 0.426 nan 8.190 nan 0.000 0.449 15 E N 0.404 120.665 120.200 0.101 0.000 2.038 15 E HA -0.212 4.138 4.350 0.000 0.000 0.195 15 E C 2.247 178.894 176.600 0.078 0.000 1.000 15 E CA 1.348 57.803 56.400 0.091 0.000 0.803 15 E CB -0.655 29.081 29.700 0.060 0.000 0.750 15 E HN 0.497 nan 8.360 nan 0.000 0.448 16 L N -0.792 120.444 121.223 0.021 0.000 1.990 16 L HA -0.203 4.137 4.340 0.000 0.000 0.213 16 L C 2.571 179.489 176.870 0.080 0.000 1.072 16 L CA 1.611 56.439 54.840 -0.020 0.000 0.755 16 L CB -0.587 41.378 42.059 -0.157 0.000 0.889 16 L HN 0.210 nan 8.230 nan 0.000 0.432 17 W N 0.483 121.801 121.300 0.031 0.000 2.350 17 W HA -0.209 4.451 4.660 0.000 0.000 0.289 17 W C 2.629 179.161 176.519 0.021 0.000 1.215 17 W CA 1.231 58.595 57.345 0.031 0.000 1.236 17 W CB -0.089 29.378 29.460 0.011 0.000 1.130 17 W HN 0.029 nan 8.180 nan 0.000 0.541 18 K N -0.687 119.854 120.400 0.235 0.000 2.217 18 K HA 0.004 4.324 4.320 0.000 0.000 0.202 18 K C 1.905 178.556 176.600 0.086 0.000 1.051 18 K CA 1.050 57.423 56.287 0.144 0.000 0.952 18 K CB -0.216 32.355 32.500 0.118 0.000 0.736 18 K HN 0.045 nan 8.250 nan 0.000 0.453 19 A N -0.049 122.820 122.820 0.081 0.000 2.275 19 A HA 0.253 4.573 4.320 0.000 0.000 0.212 19 A C 1.152 178.709 177.584 -0.045 0.000 1.201 19 A CA 0.673 52.738 52.037 0.047 0.000 0.843 19 A CB -0.072 18.982 19.000 0.090 0.000 0.873 19 A HN 0.364 nan 8.150 nan 0.000 0.492 20 G N -2.030 106.723 108.800 -0.078 0.000 2.163 20 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 20 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 20 G C -0.166 174.461 174.900 -0.454 0.000 0.991 20 G CA -0.174 44.781 45.100 -0.241 0.000 0.653 20 G HN 0.282 nan 8.290 nan 0.000 0.518 21 F N 1.948 121.674 119.950 -0.373 0.000 2.391 21 F HA 0.659 5.187 4.527 0.000 0.000 0.359 21 F C 0.974 176.203 175.800 -0.952 0.000 1.122 21 F CA -0.221 57.465 58.000 -0.524 0.000 1.120 21 F CB 1.612 40.346 39.000 -0.442 0.000 1.142 21 F HN 0.317 nan 8.300 nan 0.000 0.483 22 A N 3.777 126.143 122.820 -0.756 0.000 2.505 22 A HA 0.570 4.890 4.320 0.000 0.000 0.271 22 A C 0.009 177.219 177.584 -0.622 0.000 1.112 22 A CA 0.251 51.655 52.037 -1.055 0.000 0.781 22 A CB -0.612 18.105 19.000 -0.471 0.000 1.059 22 A HN 0.857 nan 8.150 nan 0.000 0.508 23 A N 2.902 125.295 122.820 -0.711 0.000 2.469 23 A HA 0.883 5.203 4.320 0.000 0.000 0.299 23 A C -0.312 177.370 177.584 0.163 0.000 1.098 23 A CA -0.369 51.557 52.037 -0.186 0.000 0.737 23 A CB 1.105 19.977 19.000 -0.214 0.000 1.312 23 A HN 1.717 nan 8.150 nan 0.000 0.414 24 I N -2.156 118.471 120.570 0.095 0.000 3.102 24 I HA 0.674 4.844 4.170 0.000 0.000 0.310 24 I C -0.978 175.169 176.117 0.049 0.000 1.246 24 I CA -1.092 60.282 61.300 0.123 0.000 0.979 24 I CB 2.118 40.182 38.000 0.105 0.000 1.267 24 I HN 0.637 nan 8.210 nan 0.000 0.451 25 R N 2.073 122.601 120.500 0.047 0.000 2.428 25 R HA 0.649 4.990 4.340 0.000 0.000 0.294 25 R C -1.041 175.258 176.300 -0.002 0.000 1.000 25 R CA -0.926 55.181 56.100 0.011 0.000 0.960 25 R CB 2.340 32.651 30.300 0.019 0.000 1.076 25 R HN 0.484 nan 8.270 nan 0.000 0.475 26 V N 2.785 122.678 119.914 -0.035 0.000 2.432 26 V HA 0.262 4.382 4.120 0.000 0.000 0.271 26 V C 0.579 176.662 176.094 -0.018 0.000 1.046 26 V CA -0.442 61.831 62.300 -0.045 0.000 0.945 26 V CB 1.045 32.798 31.823 -0.118 0.000 0.992 26 V HN 0.884 nan 8.190 nan 0.000 0.471 27 A N 3.798 126.622 122.820 0.006 0.000 2.271 27 A HA 0.673 4.993 4.320 0.000 0.000 0.288 27 A C 1.430 179.027 177.584 0.021 0.000 1.094 27 A CA 0.198 52.245 52.037 0.016 0.000 0.828 27 A CB 0.259 19.275 19.000 0.028 0.000 1.091 27 A HN 2.046 nan 8.150 nan 0.000 0.493 28 G N -0.014 108.800 108.800 0.022 0.000 2.212 28 G HA2 -0.311 3.650 3.960 0.000 0.000 0.267 28 G HA3 -0.311 3.650 3.960 0.000 0.000 0.267 28 G C 1.317 176.226 174.900 0.016 0.000 1.002 28 G CA 1.599 46.715 45.100 0.025 0.000 0.729 28 G HN 1.622 nan 8.290 nan 0.000 0.517 29 S N -0.354 115.346 115.700 0.001 0.000 2.359 29 S HA 0.005 4.475 4.470 0.000 0.000 0.222 29 S C 2.603 177.197 174.600 -0.011 0.000 1.038 29 S CA 2.149 60.338 58.200 -0.018 0.000 1.051 29 S CB -0.722 62.459 63.200 -0.032 0.000 0.944 29 S HN 1.554 nan 8.310 nan 0.000 0.433 30 G N 1.197 109.996 108.800 -0.003 0.000 2.866 30 G HA2 -0.072 3.888 3.960 0.000 0.000 0.207 30 G HA3 -0.072 3.888 3.960 0.000 0.000 0.207 30 G C 0.296 175.196 174.900 -0.001 0.000 1.402 30 G CA 0.802 45.902 45.100 0.000 0.000 0.830 30 G HN 0.517 nan 8.290 nan 0.000 0.644 31 V N 1.538 121.452 119.914 -0.000 0.000 2.356 31 V HA 0.385 4.505 4.120 0.000 0.000 0.244 31 V C 0.488 176.577 176.094 -0.007 0.000 1.120 31 V CA 0.149 62.446 62.300 -0.006 0.000 1.181 31 V CB -0.211 31.609 31.823 -0.005 0.000 1.244 31 V HN 0.384 nan 8.190 nan 0.000 0.487 32 S N 4.841 120.534 115.700 -0.012 0.000 2.568 32 S HA 0.684 5.154 4.470 0.000 0.000 0.302 32 S C -1.584 172.975 174.600 -0.069 0.000 1.082 32 S CA -1.284 56.912 58.200 -0.007 0.000 1.009 32 S CB 1.983 65.199 63.200 0.027 0.000 1.069 32 S HN 0.538 nan 8.310 nan 0.000 0.500 33 P HA 0.346 nan 4.420 nan 0.000 0.249 33 P C -0.823 175.954 177.300 -0.872 0.000 1.229 33 P CA 0.475 63.301 63.100 -0.456 0.000 0.788 33 P CB 0.005 31.444 31.700 -0.434 0.000 1.072 34 F N -2.038 117.941 119.950 0.048 0.000 2.985 34 F HA 0.386 4.913 4.527 0.000 0.000 0.322 34 F C -2.536 173.308 175.800 0.073 0.000 1.187 34 F CA -2.546 55.496 58.000 0.071 0.000 0.910 34 F CB -0.237 38.822 39.000 0.099 0.000 1.411 34 F HN -0.466 nan 8.300 nan 0.000 0.492 35 P HA 0.288 nan 4.420 nan 0.000 0.271 35 P C -1.294 176.082 177.300 0.127 0.000 1.226 35 P CA 0.077 63.320 63.100 0.238 0.000 0.765 35 P CB 0.282 32.183 31.700 0.336 0.000 0.835 36 C N 6.101 125.354 119.300 -0.078 0.000 2.705 36 C HA 0.366 4.826 4.460 0.000 0.000 0.369 36 C C -1.969 172.839 174.990 -0.304 0.000 1.069 36 C CA -1.034 57.806 59.018 -0.297 0.000 1.260 36 C CB 1.847 29.514 27.740 -0.120 0.000 1.764 36 C HN 0.545 nan 8.230 nan 0.000 0.469 37 P HA 0.305 nan 4.420 nan 0.000 0.297 37 P C -0.086 177.088 177.300 -0.210 0.000 1.303 37 P CA 0.241 63.161 63.100 -0.300 0.000 0.753 37 P CB 1.211 32.691 31.700 -0.367 0.000 1.281 38 D N -1.132 119.188 120.400 -0.132 0.000 2.216 38 D HA 0.204 4.844 4.640 0.000 0.000 0.208 38 D C 0.711 176.958 176.300 -0.088 0.000 0.960 38 D CA 1.144 55.095 54.000 -0.081 0.000 0.861 38 D CB 0.207 40.986 40.800 -0.034 0.000 0.985 38 D HN 0.298 nan 8.370 nan 0.000 0.493 39 I N -0.009 120.494 120.570 -0.111 0.000 2.802 39 I HA 0.279 4.450 4.170 0.000 0.000 0.298 39 I C -1.218 174.818 176.117 -0.135 0.000 1.176 39 I CA -0.914 60.324 61.300 -0.103 0.000 1.025 39 I CB 3.297 41.242 38.000 -0.092 0.000 1.243 39 I HN -0.410 nan 8.210 nan 0.000 0.424 40 V N 3.213 123.053 119.914 -0.123 0.000 2.709 40 V HA 0.931 5.051 4.120 0.000 0.000 0.308 40 V C -0.492 175.546 176.094 -0.094 0.000 1.062 40 V CA -0.470 61.747 62.300 -0.139 0.000 0.901 40 V CB 1.727 33.427 31.823 -0.206 0.000 1.003 40 V HN 0.876 nan 8.190 nan 0.000 0.425 41 A N 2.454 125.226 122.820 -0.079 0.000 2.587 41 A HA 1.032 5.353 4.320 0.000 0.000 0.293 41 A C -0.379 177.254 177.584 0.082 0.000 1.087 41 A CA -0.147 51.856 52.037 -0.057 0.000 0.692 41 A CB 2.259 21.117 19.000 -0.237 0.000 1.291 41 A HN 1.585 nan 8.150 nan 0.000 0.407 42 G N 0.051 108.916 108.800 0.110 0.000 2.759 42 G HA2 0.478 4.438 3.960 0.000 0.000 0.297 42 G HA3 0.478 4.438 3.960 0.000 0.000 0.297 42 G C -0.638 174.092 174.900 -0.284 0.000 1.434 42 G CA -0.138 44.896 45.100 -0.110 0.000 0.980 42 G HN 1.110 nan 8.290 nan 0.000 0.531 43 N N 0.042 118.381 118.700 -0.602 0.000 2.187 43 N HA 0.332 5.072 4.740 0.000 0.000 0.212 43 N C 1.408 176.603 175.510 -0.524 0.000 1.152 43 N CA 0.630 53.233 53.050 -0.745 0.000 0.872 43 N CB 1.037 38.756 38.487 -1.280 0.000 1.025 43 N HN 1.655 nan 8.380 nan 0.000 0.514 44 G N 0.559 109.055 108.800 -0.507 0.000 2.254 44 G HA2 -0.302 3.659 3.960 0.000 0.000 0.225 44 G HA3 -0.302 3.659 3.960 0.000 0.000 0.225 44 G C 1.231 175.945 174.900 -0.310 0.000 1.003 44 G CA 0.233 45.142 45.100 -0.319 0.000 0.622 44 G HN 0.383 nan 8.290 nan 0.000 0.507 45 R N -0.328 119.903 120.500 -0.448 0.000 2.257 45 R HA 0.252 4.592 4.340 0.000 0.000 0.195 45 R C 0.149 176.177 176.300 -0.454 0.000 0.921 45 R CA 1.084 56.930 56.100 -0.425 0.000 1.069 45 R CB 0.658 30.590 30.300 -0.614 0.000 1.115 45 R HN 0.331 nan 8.270 nan 0.000 0.571 46 T N 0.229 114.467 114.554 -0.525 0.000 2.893 46 T HA 0.517 4.868 4.350 0.000 0.000 0.291 46 T C -1.494 172.999 174.700 -0.345 0.000 1.028 46 T CA -0.394 61.542 62.100 -0.272 0.000 0.995 46 T CB 1.653 70.450 68.868 -0.119 0.000 1.051 46 T HN -0.063 nan 8.240 nan 0.000 0.470 47 Y N 1.530 121.898 120.300 0.113 0.000 2.391 47 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 47 Y C -0.419 175.548 175.900 0.110 0.000 0.965 47 Y CA -1.162 57.027 58.100 0.148 0.000 1.067 47 Y CB 1.453 40.035 38.460 0.204 0.000 1.199 47 Y HN 0.310 nan 8.280 nan 0.000 0.450 48 L N 3.328 124.646 121.223 0.159 0.000 2.349 48 L HA 0.817 5.158 4.340 0.000 0.000 0.278 48 L C -0.343 176.554 176.870 0.045 0.000 0.996 48 L CA -1.126 53.760 54.840 0.077 0.000 0.825 48 L CB 1.779 43.755 42.059 -0.137 0.000 1.243 48 L HN 0.724 nan 8.230 nan 0.000 0.412 49 A N 5.465 128.346 122.820 0.102 0.000 2.289 49 A HA 0.833 5.154 4.320 0.000 0.000 0.298 49 A C -0.435 177.191 177.584 0.070 0.000 1.208 49 A CA -0.254 51.825 52.037 0.070 0.000 0.845 49 A CB 0.370 19.483 19.000 0.187 0.000 1.125 49 A HN 0.690 nan 8.150 nan 0.000 0.517 50 I N 1.347 121.918 120.570 0.001 0.000 2.582 50 I HA 0.350 4.520 4.170 0.000 0.000 0.292 50 I C -0.573 175.544 176.117 0.001 0.000 1.066 50 I CA -0.600 60.725 61.300 0.041 0.000 1.053 50 I CB 2.349 40.354 38.000 0.008 0.000 1.241 50 I HN 0.729 nan 8.210 nan 0.000 0.421 51 E N 5.143 125.368 120.200 0.042 0.000 2.133 51 E HA 0.467 4.817 4.350 0.000 0.000 0.274 51 E C -1.398 175.236 176.600 0.056 0.000 0.930 51 E CA -0.488 55.926 56.400 0.023 0.000 0.770 51 E CB 1.538 31.248 29.700 0.016 0.000 1.104 51 E HN 0.316 nan 8.360 nan 0.000 0.403 52 V N 5.430 125.373 119.914 0.048 0.000 2.509 52 V HA 0.512 4.632 4.120 0.000 0.000 0.284 52 V C -0.118 176.045 176.094 0.116 0.000 1.047 52 V CA -0.612 61.745 62.300 0.096 0.000 0.952 52 V CB 1.328 33.197 31.823 0.077 0.000 0.988 52 V HN 0.559 nan 8.190 nan 0.000 0.469 53 K N 4.586 125.081 120.400 0.157 0.000 2.501 53 K HA 0.628 4.948 4.320 0.000 0.000 0.252 53 K C -1.031 175.558 176.600 -0.019 0.000 0.934 53 K CA -0.759 55.565 56.287 0.061 0.000 0.797 53 K CB 2.422 34.939 32.500 0.028 0.000 1.270 53 K HN 0.745 nan 8.250 nan 0.000 0.431 54 M N 2.312 121.807 119.600 -0.176 0.000 2.253 54 M HA 0.520 5.000 4.480 0.000 0.000 0.314 54 M C -1.299 174.815 176.300 -0.311 0.000 1.019 54 M CA -0.000 55.042 55.300 -0.430 0.000 0.932 54 M CB 1.473 33.475 32.600 -0.996 0.000 1.606 54 M HN 0.343 nan 8.290 nan 0.000 0.430 55 R N 3.391 123.721 120.500 -0.283 0.000 2.750 55 R HA 0.468 4.808 4.340 0.000 0.000 0.281 55 R C 0.197 176.375 176.300 -0.203 0.000 0.972 55 R CA -0.692 55.288 56.100 -0.199 0.000 0.912 55 R CB 1.634 31.837 30.300 -0.161 0.000 1.187 55 R HN 0.886 nan 8.270 nan 0.000 0.464 56 K N 1.138 121.449 120.400 -0.148 0.000 2.097 56 K HA -0.146 4.175 4.320 0.000 0.000 0.206 56 K C 0.063 176.579 176.600 -0.140 0.000 1.049 56 K CA 1.597 57.810 56.287 -0.124 0.000 0.933 56 K CB 0.356 32.807 32.500 -0.082 0.000 0.717 56 K HN 0.677 nan 8.250 nan 0.000 0.442 57 E N -0.622 119.492 120.200 -0.144 0.000 2.401 57 E HA 0.269 4.620 4.350 0.000 0.000 0.280 57 E C -1.043 175.459 176.600 -0.163 0.000 1.039 57 E CA -0.734 55.572 56.400 -0.157 0.000 0.814 57 E CB 0.828 30.462 29.700 -0.111 0.000 1.275 57 E HN -0.153 nan 8.360 nan 0.000 0.448 58 L N 0.929 122.034 121.223 -0.197 0.000 2.472 58 L HA 0.422 4.762 4.340 0.000 0.000 0.260 58 L C -1.907 174.884 176.870 -0.132 0.000 1.209 58 L CA -1.668 53.057 54.840 -0.192 0.000 0.817 58 L CB -0.217 41.715 42.059 -0.213 0.000 1.106 58 L HN 0.506 nan 8.230 nan 0.000 0.479 59 P HA 0.359 nan 4.420 nan 0.000 0.281 59 P C -1.286 175.821 177.300 -0.322 0.000 1.264 59 P CA -0.695 62.230 63.100 -0.292 0.000 0.824 59 P CB 1.108 32.534 31.700 -0.456 0.000 1.092 60 L N 1.721 122.725 121.223 -0.365 0.000 2.287 60 L HA 0.485 4.825 4.340 0.000 0.000 0.287 60 L C -1.436 175.237 176.870 -0.327 0.000 1.022 60 L CA -0.474 54.216 54.840 -0.251 0.000 0.814 60 L CB 0.221 42.175 42.059 -0.176 0.000 1.217 60 L HN 0.179 nan 8.230 nan 0.000 0.420 61 Y N 5.184 125.474 120.300 -0.017 0.000 2.361 61 Y HA 0.651 5.202 4.550 0.000 0.000 0.332 61 Y C -0.423 175.499 175.900 0.036 0.000 1.101 61 Y CA -0.532 57.578 58.100 0.015 0.000 1.137 61 Y CB 1.612 40.079 38.460 0.011 0.000 1.207 61 Y HN 0.450 nan 8.280 nan 0.000 0.463 62 L N 3.179 124.546 121.223 0.239 0.000 2.372 62 L HA 0.398 4.738 4.340 0.000 0.000 0.274 62 L C -0.175 176.849 176.870 0.256 0.000 0.988 62 L CA -0.955 53.992 54.840 0.177 0.000 0.833 62 L CB 1.689 43.802 42.059 0.090 0.000 1.236 62 L HN 0.703 nan 8.230 nan 0.000 0.410 63 S N 1.458 117.263 115.700 0.176 0.000 2.558 63 S HA 0.112 4.582 4.470 0.000 0.000 0.291 63 S C 1.392 176.147 174.600 0.258 0.000 1.306 63 S CA 0.013 58.319 58.200 0.176 0.000 1.056 63 S CB 1.378 64.638 63.200 0.101 0.000 0.836 63 S HN 0.738 nan 8.310 nan 0.000 0.504 64 A N 2.542 125.544 122.820 0.303 0.000 1.884 64 A HA -0.231 4.089 4.320 0.000 0.000 0.219 64 A C 1.896 179.624 177.584 0.239 0.000 1.197 64 A CA 2.285 54.578 52.037 0.427 0.000 0.637 64 A CB -1.499 17.641 19.000 0.233 0.000 0.827 64 A HN 1.011 nan 8.150 nan 0.000 0.450 65 D N -0.774 119.709 120.400 0.139 0.000 2.108 65 D HA -0.235 4.405 4.640 0.000 0.000 0.190 65 D C 1.885 178.220 176.300 0.057 0.000 0.995 65 D CA 1.898 55.950 54.000 0.085 0.000 0.834 65 D CB -0.485 40.352 40.800 0.063 0.000 0.967 65 D HN 0.593 nan 8.370 nan 0.000 0.446 66 E N -0.785 119.444 120.200 0.049 0.000 2.113 66 E HA -0.252 4.098 4.350 0.000 0.000 0.210 66 E C 2.193 178.781 176.600 -0.020 0.000 1.040 66 E CA 2.037 58.448 56.400 0.017 0.000 0.847 66 E CB -0.108 29.605 29.700 0.022 0.000 0.755 66 E HN 0.217 nan 8.360 nan 0.000 0.459 67 V N 0.720 120.590 119.914 -0.073 0.000 2.358 67 V HA -0.230 3.890 4.120 0.000 0.000 0.246 67 V C 2.006 178.036 176.094 -0.106 0.000 1.047 67 V CA 2.130 64.316 62.300 -0.190 0.000 1.035 67 V CB -0.576 30.906 31.823 -0.568 0.000 0.658 67 V HN 0.299 nan 8.190 nan 0.000 0.452 68 E N 0.177 120.357 120.200 -0.033 0.000 2.049 68 E HA -0.314 4.036 4.350 0.000 0.000 0.198 68 E C 2.310 178.931 176.600 0.036 0.000 1.007 68 E CA 1.791 58.203 56.400 0.020 0.000 0.809 68 E CB -0.269 29.466 29.700 0.059 0.000 0.749 68 E HN 0.685 nan 8.360 nan 0.000 0.450 69 Q N 0.230 120.054 119.800 0.040 0.000 2.096 69 Q HA -0.182 4.159 4.340 0.000 0.000 0.204 69 Q C 2.387 178.438 176.000 0.085 0.000 0.982 69 Q CA 1.034 56.877 55.803 0.066 0.000 0.850 69 Q CB -0.213 28.554 28.738 0.048 0.000 0.901 69 Q HN 0.212 nan 8.270 nan 0.000 0.422 70 L N 0.385 121.631 121.223 0.038 0.000 2.027 70 L HA -0.144 4.197 4.340 0.000 0.000 0.206 70 L C 2.126 179.058 176.870 0.103 0.000 1.074 70 L CA 1.389 56.259 54.840 0.050 0.000 0.745 70 L CB -0.311 41.745 42.059 -0.005 0.000 0.898 70 L HN -0.017 nan 8.230 nan 0.000 0.433 71 V N -1.360 118.582 119.914 0.047 0.000 2.358 71 V HA -0.239 3.881 4.120 0.000 0.000 0.246 71 V C 2.443 178.581 176.094 0.073 0.000 1.047 71 V CA 2.003 64.329 62.300 0.043 0.000 1.035 71 V CB -1.341 30.482 31.823 0.000 0.000 0.658 71 V HN 0.491 nan 8.190 nan 0.000 0.452 72 T N 0.380 114.985 114.554 0.084 0.000 2.665 72 T HA -0.263 4.087 4.350 0.000 0.000 0.268 72 T C 1.648 176.420 174.700 0.120 0.000 1.035 72 T CA 2.457 64.612 62.100 0.091 0.000 1.151 72 T CB -0.426 68.504 68.868 0.104 0.000 0.862 72 T HN 0.505 nan 8.240 nan 0.000 0.438 73 F N 1.744 121.714 119.950 0.033 0.000 2.084 73 F HA 0.069 4.596 4.527 0.000 0.000 0.296 73 F C 2.482 178.320 175.800 0.063 0.000 1.111 73 F CA 1.084 59.112 58.000 0.047 0.000 1.224 73 F CB -0.672 38.344 39.000 0.027 0.000 0.991 73 F HN 0.137 nan 8.300 nan 0.000 0.471 74 A N 0.982 123.959 122.820 0.261 0.000 1.892 74 A HA -0.249 4.071 4.320 0.000 0.000 0.218 74 A C 2.337 179.942 177.584 0.035 0.000 1.188 74 A CA 2.049 54.182 52.037 0.159 0.000 0.631 74 A CB -0.883 18.197 19.000 0.133 0.000 0.822 74 A HN 0.484 nan 8.150 nan 0.000 0.447 75 R N -1.186 119.322 120.500 0.013 0.000 2.082 75 R HA -0.137 4.203 4.340 0.000 0.000 0.234 75 R C 2.509 178.768 176.300 -0.068 0.000 1.136 75 R CA 1.379 57.468 56.100 -0.018 0.000 0.935 75 R CB -0.924 29.371 30.300 -0.008 0.000 0.842 75 R HN 0.547 nan 8.270 nan 0.000 0.430 76 G N 0.646 109.381 108.800 -0.110 0.000 2.491 76 G HA2 -0.322 3.639 3.960 0.000 0.000 0.218 76 G HA3 -0.322 3.639 3.960 0.000 0.000 0.218 76 G C 1.291 176.057 174.900 -0.224 0.000 1.180 76 G CA 0.768 45.766 45.100 -0.169 0.000 0.774 76 G HN 0.314 nan 8.290 nan 0.000 0.562 77 F N 1.573 121.227 119.950 -0.494 0.000 2.234 77 F HA 0.221 4.748 4.527 0.000 0.000 0.299 77 F C 1.859 177.485 175.800 -0.290 0.000 1.087 77 F CA 1.635 59.355 58.000 -0.466 0.000 1.340 77 F CB 0.188 38.786 39.000 -0.670 0.000 1.031 77 F HN 0.393 nan 8.300 nan 0.000 0.500 78 G N 0.528 109.304 108.800 -0.040 0.000 2.392 78 G HA2 0.163 4.124 3.960 0.000 0.000 0.215 78 G HA3 0.163 4.124 3.960 0.000 0.000 0.215 78 G C -0.278 174.674 174.900 0.086 0.000 1.097 78 G CA -0.121 44.934 45.100 -0.075 0.000 0.840 78 G HN 0.861 nan 8.290 nan 0.000 0.492 79 A N -0.661 122.279 122.820 0.199 0.000 2.486 79 A HA 0.922 5.243 4.320 0.000 0.000 0.289 79 A C -0.295 177.378 177.584 0.147 0.000 1.176 79 A CA -0.685 51.503 52.037 0.252 0.000 0.757 79 A CB 1.138 20.327 19.000 0.315 0.000 1.337 79 A HN 0.380 nan 8.150 nan 0.000 0.423 80 E N 0.901 121.182 120.200 0.136 0.000 2.115 80 E HA 0.491 4.841 4.350 0.000 0.000 0.282 80 E C -0.144 176.436 176.600 -0.033 0.000 0.987 80 E CA -0.475 55.934 56.400 0.016 0.000 0.797 80 E CB 1.580 31.276 29.700 -0.005 0.000 1.086 80 E HN 0.770 nan 8.360 nan 0.000 0.397 81 A N 3.943 126.716 122.820 -0.079 0.000 2.524 81 A HA 0.219 4.539 4.320 0.000 0.000 0.250 81 A C -1.088 176.392 177.584 -0.172 0.000 1.078 81 A CA 0.442 52.448 52.037 -0.052 0.000 0.761 81 A CB -0.081 18.898 19.000 -0.035 0.000 1.012 81 A HN 0.554 nan 8.150 nan 0.000 0.500 82 Y N 0.413 120.741 120.300 0.046 0.000 2.553 82 Y HA 0.486 5.037 4.550 0.001 0.000 0.347 82 Y C -0.293 175.668 175.900 0.103 0.000 1.019 82 Y CA -0.735 57.417 58.100 0.088 0.000 1.032 82 Y CB 2.467 40.983 38.460 0.094 0.000 1.284 82 Y HN 0.448 nan 8.280 nan 0.000 0.466 83 V N 2.611 122.763 119.914 0.398 0.000 2.448 83 V HA 0.770 4.890 4.120 0.000 0.000 0.295 83 V C -0.403 175.897 176.094 0.343 0.000 1.025 83 V CA -0.950 61.522 62.300 0.286 0.000 0.859 83 V CB 1.289 33.239 31.823 0.211 0.000 0.988 83 V HN 0.839 nan 8.190 nan 0.000 0.431 84 A N 5.452 128.391 122.820 0.199 0.000 2.260 84 A HA 0.810 5.130 4.320 0.000 0.000 0.314 84 A C -0.953 176.795 177.584 0.272 0.000 1.257 84 A CA -0.369 51.697 52.037 0.048 0.000 0.871 84 A CB 0.756 19.660 19.000 -0.160 0.000 1.166 84 A HN 0.734 nan 8.150 nan 0.000 0.522 85 L N 2.046 123.454 121.223 0.308 0.000 2.329 85 L HA 0.737 5.077 4.340 0.000 0.000 0.279 85 L C -0.357 176.539 176.870 0.044 0.000 1.014 85 L CA -0.429 54.561 54.840 0.251 0.000 0.814 85 L CB 1.772 44.025 42.059 0.324 0.000 1.257 85 L HN 0.570 nan 8.230 nan 0.000 0.424 86 K N 4.642 124.877 120.400 -0.275 0.000 2.483 86 K HA 0.610 4.930 4.320 0.000 0.000 0.256 86 K C -1.717 174.632 176.600 -0.419 0.000 0.961 86 K CA -0.187 55.694 56.287 -0.677 0.000 0.873 86 K CB 0.667 32.339 32.500 -1.379 0.000 1.107 86 K HN 0.614 nan 8.250 nan 0.000 0.432 87 L N 7.303 128.361 121.223 -0.275 0.000 2.295 87 L HA 0.442 4.782 4.340 0.000 0.000 0.285 87 L C -1.490 175.256 176.870 -0.206 0.000 1.035 87 L CA -2.398 52.293 54.840 -0.248 0.000 0.806 87 L CB 1.380 43.271 42.059 -0.281 0.000 1.214 87 L HN 0.527 nan 8.230 nan 0.000 0.426 88 P HA -0.314 nan 4.420 nan 0.000 0.214 88 P C 1.379 178.633 177.300 -0.076 0.000 0.989 88 P CA 1.703 64.745 63.100 -0.097 0.000 1.008 88 P CB 0.011 31.665 31.700 -0.077 0.000 0.747 89 R N -0.275 120.186 120.500 -0.066 0.000 2.189 89 R HA -0.026 4.314 4.340 0.000 0.000 0.218 89 R C 0.760 177.042 176.300 -0.031 0.000 1.074 89 R CA 1.011 57.087 56.100 -0.040 0.000 0.991 89 R CB -0.036 30.245 30.300 -0.032 0.000 0.883 89 R HN 0.234 nan 8.270 nan 0.000 0.457 90 K N 0.784 121.159 120.400 -0.042 0.000 2.209 90 K HA 0.246 4.566 4.320 0.000 0.000 0.238 90 K C -0.316 176.265 176.600 -0.033 0.000 1.028 90 K CA -0.648 55.642 56.287 0.004 0.000 0.935 90 K CB 0.870 33.423 32.500 0.088 0.000 1.162 90 K HN -0.073 nan 8.250 nan 0.000 0.485 91 K N 0.081 120.486 120.400 0.009 0.000 2.109 91 K HA 0.171 4.491 4.320 0.000 0.000 0.243 91 K C -0.650 175.919 176.600 -0.052 0.000 1.006 91 K CA -0.596 55.688 56.287 -0.005 0.000 0.917 91 K CB 0.465 33.005 32.500 0.066 0.000 1.081 91 K HN 0.342 nan 8.250 nan 0.000 0.468 92 W N 1.412 122.691 121.300 -0.035 0.000 2.322 92 W HA 0.056 4.716 4.660 0.000 0.000 0.328 92 W C 0.598 176.898 176.519 -0.364 0.000 1.395 92 W CA 0.148 57.368 57.345 -0.209 0.000 1.267 92 W CB 0.392 29.708 29.460 -0.241 0.000 1.259 92 W HN 0.252 nan 8.180 nan 0.000 0.560 93 R N 3.110 123.472 120.500 -0.230 0.000 2.514 93 R HA 0.542 4.882 4.340 0.000 0.000 0.301 93 R C -1.633 174.213 176.300 -0.757 0.000 0.962 93 R CA -0.754 55.067 56.100 -0.466 0.000 0.882 93 R CB 0.602 30.597 30.300 -0.509 0.000 1.143 93 R HN 0.290 nan 8.270 nan 0.000 0.452 94 F N 4.550 124.157 119.950 -0.572 0.000 2.444 94 F HA 0.493 5.020 4.527 0.000 0.000 0.342 94 F C -0.707 174.782 175.800 -0.517 0.000 1.121 94 F CA -0.468 57.276 58.000 -0.428 0.000 0.997 94 F CB 1.170 39.884 39.000 -0.477 0.000 1.130 94 F HN 0.322 nan 8.300 nan 0.000 0.454 95 F N 3.719 123.870 119.950 0.335 0.000 2.477 95 F HA 0.504 5.031 4.527 0.000 0.000 0.335 95 F C -2.532 173.465 175.800 0.329 0.000 1.130 95 F CA -2.776 55.389 58.000 0.275 0.000 0.948 95 F CB 1.471 40.545 39.000 0.123 0.000 1.154 95 F HN 0.212 nan 8.300 nan 0.000 0.439 96 P HA 0.037 nan 4.420 nan 0.000 0.275 96 P C 0.993 178.293 177.300 -0.001 0.000 1.227 96 P CA -0.309 62.721 63.100 -0.115 0.000 0.781 96 P CB 1.066 32.676 31.700 -0.149 0.000 0.906 97 V N 1.688 121.556 119.914 -0.077 0.000 2.828 97 V HA -0.298 3.823 4.120 0.000 0.000 0.260 97 V C 1.841 177.926 176.094 -0.015 0.000 1.101 97 V CA 1.976 64.243 62.300 -0.055 0.000 1.123 97 V CB -1.809 29.950 31.823 -0.107 0.000 0.704 97 V HN 0.627 nan 8.190 nan 0.000 0.493 98 Q N 0.191 119.987 119.800 -0.007 0.000 2.224 98 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 98 Q C 2.140 178.178 176.000 0.063 0.000 0.970 98 Q CA 2.014 57.833 55.803 0.027 0.000 0.865 98 Q CB -0.412 28.335 28.738 0.014 0.000 0.922 98 Q HN 0.620 nan 8.270 nan 0.000 0.445 99 M N 0.515 120.166 119.600 0.085 0.000 2.595 99 M HA 0.216 4.696 4.480 0.000 0.000 0.248 99 M C -0.318 176.051 176.300 0.115 0.000 1.119 99 M CA 0.041 55.415 55.300 0.123 0.000 1.079 99 M CB 0.421 33.141 32.600 0.199 0.000 1.472 99 M HN 0.183 nan 8.290 nan 0.000 0.501 100 L N 1.120 122.404 121.223 0.102 0.000 2.452 100 L HA 0.142 4.482 4.340 0.000 0.000 0.267 100 L C 0.047 177.014 176.870 0.161 0.000 1.188 100 L CA 0.136 55.044 54.840 0.113 0.000 0.821 100 L CB 0.517 42.643 42.059 0.111 0.000 1.102 100 L HN 0.117 nan 8.230 nan 0.000 0.470 101 E N 1.310 121.593 120.200 0.139 0.000 2.183 101 E HA 0.337 4.687 4.350 0.000 0.000 0.271 101 E C -0.913 175.736 176.600 0.081 0.000 0.919 101 E CA -1.049 55.410 56.400 0.098 0.000 0.781 101 E CB 2.172 31.895 29.700 0.038 0.000 1.140 101 E HN 0.227 nan 8.360 nan 0.000 0.402 102 R N 1.802 122.293 120.500 -0.016 0.000 2.265 102 R HA 0.132 4.472 4.340 0.000 0.000 0.314 102 R C 0.120 176.339 176.300 -0.135 0.000 1.053 102 R CA 0.089 56.059 56.100 -0.217 0.000 0.931 102 R CB 0.332 30.488 30.300 -0.240 0.000 1.024 102 R HN 0.670 nan 8.270 nan 0.000 0.457 103 T N -0.120 114.348 114.554 -0.143 0.000 2.994 103 T HA 0.195 4.545 4.350 0.000 0.000 0.322 103 T C 1.000 175.636 174.700 -0.105 0.000 1.199 103 T CA -0.454 61.615 62.100 -0.052 0.000 0.945 103 T CB 0.252 69.149 68.868 0.049 0.000 1.754 103 T HN 0.460 nan 8.240 nan 0.000 0.571 104 E N 1.219 121.376 120.200 -0.073 0.000 2.007 104 E HA -0.087 4.263 4.350 0.000 0.000 0.194 104 E C 1.538 178.076 176.600 -0.103 0.000 0.999 104 E CA 1.448 57.801 56.400 -0.077 0.000 0.811 104 E CB -0.113 29.553 29.700 -0.057 0.000 0.762 104 E HN 0.807 nan 8.360 nan 0.000 0.450 105 K N -0.040 120.302 120.400 -0.097 0.000 2.646 105 K HA 0.294 4.614 4.320 0.000 0.000 0.206 105 K C 0.189 176.732 176.600 -0.096 0.000 1.069 105 K CA -0.273 55.960 56.287 -0.090 0.000 1.067 105 K CB 0.752 33.223 32.500 -0.049 0.000 0.807 105 K HN -0.086 nan 8.250 nan 0.000 0.482 106 N N 0.527 119.118 118.700 -0.181 0.000 3.517 106 N HA 0.434 5.174 4.740 0.000 0.000 0.329 106 N C -1.250 174.028 175.510 -0.387 0.000 1.569 106 N CA -0.533 52.442 53.050 -0.124 0.000 0.852 106 N CB 0.686 39.225 38.487 0.087 0.000 1.955 106 N HN -0.057 nan 8.380 nan 0.000 0.555 107 F N 0.311 120.314 119.950 0.088 0.000 2.664 107 F HA 0.614 5.141 4.527 0.001 0.000 0.329 107 F C 0.022 175.851 175.800 0.049 0.000 1.090 107 F CA -0.744 57.291 58.000 0.058 0.000 0.978 107 F CB 2.146 41.163 39.000 0.027 0.000 1.378 107 F HN 0.338 nan 8.300 nan 0.000 0.495 108 K N 0.236 120.727 120.400 0.152 0.000 2.597 108 K HA 0.728 5.048 4.320 0.000 0.000 0.282 108 K C -2.162 174.351 176.600 -0.145 0.000 0.975 108 K CA -0.774 55.450 56.287 -0.105 0.000 0.867 108 K CB 2.340 34.671 32.500 -0.282 0.000 1.465 108 K HN 0.659 nan 8.250 nan 0.000 0.417 109 I N 2.344 122.756 120.570 -0.264 0.000 2.439 109 I HA 0.268 4.438 4.170 0.000 0.000 0.285 109 I C -1.083 174.887 176.117 -0.245 0.000 1.021 109 I CA -0.609 60.526 61.300 -0.274 0.000 1.091 109 I CB 1.622 39.335 38.000 -0.478 0.000 1.242 109 I HN 0.810 nan 8.210 nan 0.000 0.439 110 D N 3.369 123.674 120.400 -0.158 0.000 2.668 110 D HA 0.262 4.903 4.640 0.000 0.000 0.249 110 D C 0.697 176.973 176.300 -0.040 0.000 1.150 110 D CA -0.540 53.383 54.000 -0.129 0.000 1.090 110 D CB 0.582 41.310 40.800 -0.119 0.000 1.244 110 D HN 0.272 nan 8.370 nan 0.000 0.636 111 E N -0.792 119.387 120.200 -0.036 0.000 2.204 111 E HA -0.115 4.235 4.350 0.000 0.000 0.195 111 E C 1.746 178.376 176.600 0.050 0.000 0.990 111 E CA 1.551 57.954 56.400 0.005 0.000 0.821 111 E CB -0.130 29.561 29.700 -0.014 0.000 0.750 111 E HN 0.447 nan 8.360 nan 0.000 0.477 112 S N -1.293 114.427 115.700 0.033 0.000 2.496 112 S HA 0.005 4.475 4.470 0.000 0.000 0.224 112 S C 1.712 176.354 174.600 0.070 0.000 0.996 112 S CA 0.508 58.735 58.200 0.045 0.000 0.927 112 S CB 0.335 63.552 63.200 0.027 0.000 0.774 112 S HN 0.080 nan 8.310 nan 0.000 0.524 113 V N -0.431 119.532 119.914 0.081 0.000 3.013 113 V HA 0.157 4.277 4.120 0.000 0.000 0.238 113 V C 1.846 178.078 176.094 0.229 0.000 1.161 113 V CA 0.491 62.859 62.300 0.113 0.000 1.170 113 V CB -1.061 30.785 31.823 0.039 0.000 0.917 113 V HN 0.462 nan 8.190 nan 0.000 0.478 114 Y N 2.601 122.955 120.300 0.091 0.000 2.133 114 Y HA -0.262 4.288 4.550 0.000 0.000 0.279 114 Y C -0.162 175.906 175.900 0.279 0.000 1.209 114 Y CA 2.803 61.047 58.100 0.239 0.000 1.152 114 Y CB -1.483 37.031 38.460 0.091 0.000 0.961 114 Y HN 0.310 nan 8.280 nan 0.000 0.512 115 P HA -0.161 nan 4.420 nan 0.000 0.216 115 P C 0.742 178.063 177.300 0.035 0.000 1.153 115 P CA 1.879 65.048 63.100 0.114 0.000 0.848 115 P CB -0.311 31.462 31.700 0.122 0.000 0.787 116 L N -2.958 118.313 121.223 0.079 0.000 2.777 116 L HA 0.417 4.757 4.340 0.000 0.000 0.244 116 L C 0.871 177.744 176.870 0.004 0.000 1.235 116 L CA -0.375 54.494 54.840 0.049 0.000 1.062 116 L CB -1.310 40.795 42.059 0.077 0.000 1.340 116 L HN -0.257 nan 8.230 nan 0.000 0.439 117 G N -0.164 108.550 108.800 -0.143 0.000 2.504 117 G HA2 0.647 4.608 3.960 0.000 0.000 0.288 117 G HA3 0.647 4.608 3.960 0.000 0.000 0.288 117 G C -0.634 174.028 174.900 -0.397 0.000 1.182 117 G CA -0.749 43.999 45.100 -0.587 0.000 0.894 117 G HN 0.170 nan 8.290 nan 0.000 0.521 118 L N 0.160 121.154 121.223 -0.381 0.000 2.334 118 L HA 0.365 4.705 4.340 0.000 0.000 0.275 118 L C 0.440 177.299 176.870 -0.018 0.000 1.036 118 L CA -0.701 54.059 54.840 -0.134 0.000 0.807 118 L CB 1.699 43.721 42.059 -0.061 0.000 1.231 118 L HN 0.583 nan 8.230 nan 0.000 0.438 119 E N 1.420 121.631 120.200 0.018 0.000 2.371 119 E HA 0.077 4.427 4.350 0.000 0.000 0.257 119 E C 0.898 177.557 176.600 0.098 0.000 1.134 119 E CA -0.384 56.077 56.400 0.101 0.000 0.919 119 E CB 1.477 31.206 29.700 0.048 0.000 1.025 119 E HN 0.545 nan 8.360 nan 0.000 0.438 120 I N 1.084 121.749 120.570 0.157 0.000 2.361 120 I HA -0.278 3.892 4.170 0.000 0.000 0.251 120 I C 1.963 177.977 176.117 -0.171 0.000 1.133 120 I CA 1.320 62.520 61.300 -0.168 0.000 1.413 120 I CB -0.028 37.978 38.000 0.010 0.000 1.073 120 I HN 0.663 nan 8.210 nan 0.000 0.424 121 A N -0.058 122.735 122.820 -0.045 0.000 1.968 121 A HA -0.170 4.151 4.320 0.000 0.000 0.217 121 A C 2.106 179.668 177.584 -0.035 0.000 1.169 121 A CA 1.284 53.306 52.037 -0.026 0.000 0.638 121 A CB -0.428 18.574 19.000 0.004 0.000 0.812 121 A HN 0.515 nan 8.150 nan 0.000 0.446 122 E N -0.350 119.822 120.200 -0.046 0.000 2.107 122 E HA -0.088 4.263 4.350 0.000 0.000 0.191 122 E C 1.926 178.493 176.600 -0.055 0.000 0.982 122 E CA 1.007 57.388 56.400 -0.031 0.000 0.809 122 E CB -0.197 29.490 29.700 -0.023 0.000 0.756 122 E HN 0.359 nan 8.360 nan 0.000 0.459 123 V N 1.529 121.338 119.914 -0.176 0.000 2.282 123 V HA -0.335 3.785 4.120 0.000 0.000 0.249 123 V C 2.316 178.356 176.094 -0.090 0.000 1.057 123 V CA 2.080 64.219 62.300 -0.268 0.000 1.032 123 V CB -0.707 30.673 31.823 -0.738 0.000 0.645 123 V HN 0.345 nan 8.190 nan 0.000 0.447 124 A N -0.140 122.672 122.820 -0.014 0.000 1.873 124 A HA 0.060 4.380 4.320 0.000 0.000 0.215 124 A C 1.855 179.428 177.584 -0.020 0.000 1.186 124 A CA 1.640 53.719 52.037 0.070 0.000 0.616 124 A CB -0.690 18.332 19.000 0.037 0.000 0.823 124 A HN 0.636 nan 8.150 nan 0.000 0.442 125 G N -0.354 108.466 108.800 0.035 0.000 4.649 125 G HA2 0.448 4.408 3.960 0.000 0.000 0.312 125 G HA3 0.448 4.408 3.960 0.000 0.000 0.312 125 G C 0.486 175.499 174.900 0.188 0.000 1.403 125 G CA 0.347 45.527 45.100 0.134 0.000 1.248 125 G HN 0.645 nan 8.290 nan 0.000 0.581 126 K N 0.394 120.948 120.400 0.256 0.000 2.312 126 K HA 0.308 4.628 4.320 0.000 0.000 0.206 126 K C 1.241 178.005 176.600 0.273 0.000 1.121 126 K CA -0.431 55.980 56.287 0.206 0.000 0.923 126 K CB -0.386 32.206 32.500 0.152 0.000 1.162 126 K HN 0.338 nan 8.250 nan 0.000 0.478 127 F N 0.000 119.965 119.950 0.025 0.000 2.286 127 F HA 0.000 4.527 4.527 0.000 0.000 0.279 127 F CA 0.000 58.015 58.000 0.024 0.000 1.383 127 F CB 0.000 39.017 39.000 0.029 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574