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 1gk8_1_O DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRP 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.367 176.300 0.112 0.000 1.140 2 M CA 0.000 55.348 55.300 0.080 0.000 0.988 2 M CB 0.000 32.655 32.600 0.092 0.000 1.302 3 V N 1.936 121.909 119.914 0.098 0.000 2.407 3 V HA 0.357 4.476 4.120 -0.003 0.000 0.278 3 V C -0.369 175.823 176.094 0.164 0.000 1.037 3 V CA -0.527 61.847 62.300 0.124 0.000 0.900 3 V CB 1.798 33.665 31.823 0.074 0.000 0.983 3 V HN 0.875 nan 8.190 nan 0.000 0.459 4 W N 4.644 125.955 121.300 0.018 0.000 2.419 4 W HA 0.159 4.817 4.660 -0.003 0.000 0.312 4 W C 0.507 177.035 176.519 0.015 0.000 1.323 4 W CA -0.012 57.347 57.345 0.023 0.000 1.293 4 W CB 1.153 30.635 29.460 0.037 0.000 1.324 4 W HN 0.620 nan 8.180 nan 0.000 0.512 5 T N 7.907 122.270 114.554 -0.319 0.000 2.901 5 T HA 0.110 4.458 4.350 -0.003 0.000 0.301 5 T C -0.997 173.625 174.700 -0.128 0.000 1.012 5 T CA -1.157 60.833 62.100 -0.183 0.000 1.135 5 T CB 1.331 70.072 68.868 -0.212 0.000 0.936 5 T HN 0.402 nan 8.240 nan 0.000 0.539 6 P HA 0.170 nan 4.420 nan 0.000 0.251 6 P C -0.202 177.080 177.300 -0.030 0.000 1.223 6 P CA 0.032 63.136 63.100 0.007 0.000 0.796 6 P CB 0.251 31.970 31.700 0.031 0.000 1.068 7 V N 1.797 121.677 119.914 -0.056 0.000 2.407 7 V HA 0.212 4.331 4.120 -0.003 0.000 0.278 7 V C 1.077 177.132 176.094 -0.066 0.000 1.037 7 V CA -0.749 61.520 62.300 -0.052 0.000 0.900 7 V CB 0.239 32.036 31.823 -0.044 0.000 0.983 7 V HN 0.316 nan 8.190 nan 0.000 0.459 8 N N 4.057 122.726 118.700 -0.052 0.000 2.705 8 N HA -0.237 4.501 4.740 -0.003 0.000 0.255 8 N C 0.308 175.785 175.510 -0.055 0.000 1.008 8 N CA 0.897 53.922 53.050 -0.041 0.000 0.742 8 N CB -0.478 37.992 38.487 -0.028 0.000 0.906 8 N HN 0.963 nan 8.380 nan 0.000 0.541 9 N N 0.153 118.812 118.700 -0.068 0.000 2.451 9 N HA 0.080 4.819 4.740 -0.003 0.000 0.271 9 N C -0.917 174.568 175.510 -0.041 0.000 1.410 9 N CA -0.438 52.562 53.050 -0.084 0.000 0.884 9 N CB 0.410 38.806 38.487 -0.152 0.000 1.332 9 N HN 0.224 nan 8.380 nan 0.000 0.498 10 K N 0.886 121.262 120.400 -0.040 0.000 2.382 10 K HA 0.161 4.479 4.320 -0.003 0.000 0.275 10 K C 0.121 176.785 176.600 0.108 0.000 1.009 10 K CA 0.294 56.537 56.287 -0.073 0.000 0.970 10 K CB 0.784 33.068 32.500 -0.360 0.000 0.934 10 K HN 0.113 nan 8.250 nan 0.000 0.479 11 M N 1.634 121.292 119.600 0.097 0.000 2.821 11 M HA 0.352 4.830 4.480 -0.003 0.000 0.304 11 M C -0.263 176.115 176.300 0.130 0.000 1.233 11 M CA -0.378 55.020 55.300 0.163 0.000 0.851 11 M CB 0.756 33.436 32.600 0.134 0.000 1.723 11 M HN 0.530 nan 8.290 nan 0.000 0.493 12 F N 0.340 120.399 119.950 0.181 0.000 2.733 12 F HA 0.206 4.731 4.527 -0.003 0.000 0.380 12 F C 0.399 176.241 175.800 0.070 0.000 1.324 12 F CA 0.005 58.079 58.000 0.124 0.000 1.178 12 F CB 0.548 39.628 39.000 0.134 0.000 1.093 12 F HN 0.535 nan 8.300 nan 0.000 0.512 13 E N -0.970 119.327 120.200 0.161 0.000 3.221 13 E HA -0.235 4.114 4.350 -0.003 0.000 0.267 13 E C 0.003 176.662 176.600 0.099 0.000 1.421 13 E CA 1.095 57.545 56.400 0.083 0.000 1.922 13 E CB -1.109 28.580 29.700 -0.018 0.000 2.010 13 E HN 0.127 nan 8.360 nan 0.000 0.520 14 T N 0.949 115.482 114.554 -0.034 0.000 2.867 14 T HA 0.274 4.623 4.350 -0.003 0.000 0.297 14 T C 0.826 175.451 174.700 -0.124 0.000 0.989 14 T CA 1.180 63.144 62.100 -0.226 0.000 1.159 14 T CB -0.512 68.060 68.868 -0.493 0.000 0.928 14 T HN 0.441 nan 8.240 nan 0.000 0.538 15 F N 0.548 120.575 119.950 0.128 0.000 2.582 15 F HA -0.295 4.230 4.527 -0.003 0.000 0.350 15 F C 1.840 177.728 175.800 0.146 0.000 0.615 15 F CA 0.186 58.240 58.000 0.089 0.000 1.488 15 F CB -2.231 36.749 39.000 -0.034 0.000 1.958 15 F HN 0.577 nan 8.300 nan 0.000 0.294 16 S N -1.141 114.776 115.700 0.360 0.000 2.453 16 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 16 S C 0.984 175.680 174.600 0.160 0.000 1.005 16 S CA 0.989 59.347 58.200 0.263 0.000 0.949 16 S CB -0.222 63.121 63.200 0.239 0.000 0.774 16 S HN 0.511 nan 8.310 nan 0.000 0.510 17 Y N 1.337 121.750 120.300 0.188 0.000 2.490 17 Y HA 0.379 4.927 4.550 -0.003 0.000 0.281 17 Y C 0.711 176.703 175.900 0.153 0.000 1.174 17 Y CA -0.313 57.899 58.100 0.186 0.000 1.295 17 Y CB -0.306 38.247 38.460 0.155 0.000 1.062 17 Y HN 0.145 nan 8.280 nan 0.000 0.522 18 L N 0.921 122.288 121.223 0.239 0.000 2.400 18 L HA 0.378 4.716 4.340 -0.003 0.000 0.264 18 L C -1.910 175.006 176.870 0.077 0.000 1.061 18 L CA -2.366 52.554 54.840 0.133 0.000 0.799 18 L CB 0.201 42.306 42.059 0.076 0.000 1.240 18 L HN -0.111 nan 8.230 nan 0.000 0.461 19 P HA 0.098 nan 4.420 nan 0.000 0.266 19 P C -2.511 174.788 177.300 -0.001 0.000 1.193 19 P CA -0.889 62.219 63.100 0.013 0.000 0.770 19 P CB -0.683 31.015 31.700 -0.003 0.000 0.836 20 P HA -0.017 nan 4.420 nan 0.000 0.261 20 P C -0.196 177.086 177.300 -0.030 0.000 1.173 20 P CA 0.466 63.568 63.100 0.002 0.000 0.760 20 P CB 0.107 31.809 31.700 0.005 0.000 0.783 21 L N 2.742 123.938 121.223 -0.045 0.000 2.462 21 L HA 0.095 4.433 4.340 -0.003 0.000 0.272 21 L C 1.586 178.422 176.870 -0.057 0.000 1.166 21 L CA -0.187 54.592 54.840 -0.102 0.000 0.880 21 L CB -0.321 41.641 42.059 -0.161 0.000 1.142 21 L HN 0.470 nan 8.230 nan 0.000 0.473 22 T N -1.796 112.717 114.554 -0.068 0.000 2.726 22 T HA 0.028 4.376 4.350 -0.003 0.000 0.294 22 T C 0.858 175.540 174.700 -0.031 0.000 1.013 22 T CA -0.685 61.390 62.100 -0.043 0.000 0.996 22 T CB 0.891 69.732 68.868 -0.045 0.000 1.016 22 T HN 0.529 nan 8.240 nan 0.000 0.529 23 D N -0.194 120.196 120.400 -0.016 0.000 2.144 23 D HA -0.097 4.542 4.640 -0.003 0.000 0.200 23 D C 1.912 178.209 176.300 -0.006 0.000 0.978 23 D CA 1.403 55.402 54.000 -0.003 0.000 0.833 23 D CB -0.212 40.588 40.800 -0.001 0.000 0.961 23 D HN 0.888 nan 8.370 nan 0.000 0.470 24 E N 0.842 121.031 120.200 -0.019 0.000 2.077 24 E HA -0.206 4.143 4.350 -0.003 0.000 0.193 24 E C 1.964 178.540 176.600 -0.040 0.000 0.989 24 E CA 1.006 57.392 56.400 -0.023 0.000 0.800 24 E CB 0.103 29.787 29.700 -0.027 0.000 0.746 24 E HN 0.258 nan 8.360 nan 0.000 0.452 25 Q N 0.125 119.882 119.800 -0.072 0.000 2.079 25 Q HA -0.133 4.205 4.340 -0.003 0.000 0.200 25 Q C 2.346 178.269 176.000 -0.129 0.000 0.974 25 Q CA 1.544 57.268 55.803 -0.132 0.000 0.840 25 Q CB -0.066 28.558 28.738 -0.189 0.000 0.898 25 Q HN 0.428 nan 8.270 nan 0.000 0.430 26 I N 0.590 121.126 120.570 -0.056 0.000 2.179 26 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 26 I C 2.442 178.623 176.117 0.107 0.000 1.088 26 I CA 0.984 62.323 61.300 0.066 0.000 1.357 26 I CB -0.467 37.619 38.000 0.143 0.000 1.051 26 I HN 0.166 nan 8.210 nan 0.000 0.409 27 A N 0.826 123.682 122.820 0.060 0.000 1.940 27 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 27 A C 2.535 180.159 177.584 0.066 0.000 1.176 27 A CA 2.045 54.119 52.037 0.063 0.000 0.631 27 A CB -0.849 18.172 19.000 0.035 0.000 0.814 27 A HN 0.461 nan 8.150 nan 0.000 0.446 28 A N -1.242 121.597 122.820 0.032 0.000 1.933 28 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 28 A C 2.103 179.739 177.584 0.086 0.000 1.175 28 A CA 1.606 53.662 52.037 0.031 0.000 0.628 28 A CB -0.411 18.569 19.000 -0.033 0.000 0.814 28 A HN 0.509 nan 8.150 nan 0.000 0.444 29 Q N -0.250 119.606 119.800 0.093 0.000 2.119 29 Q HA -0.083 4.255 4.340 -0.003 0.000 0.201 29 Q C 2.304 178.501 176.000 0.327 0.000 0.972 29 Q CA 1.502 57.444 55.803 0.233 0.000 0.847 29 Q CB -0.781 28.116 28.738 0.266 0.000 0.903 29 Q HN 0.499 nan 8.270 nan 0.000 0.433 30 V N 1.929 121.997 119.914 0.256 0.000 2.343 30 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 30 V C 1.771 177.964 176.094 0.165 0.000 1.051 30 V CA 1.880 64.300 62.300 0.200 0.000 1.036 30 V CB -0.547 31.362 31.823 0.144 0.000 0.654 30 V HN 0.234 nan 8.190 nan 0.000 0.451 31 D N -0.804 119.683 120.400 0.145 0.000 2.104 31 D HA -0.222 4.416 4.640 -0.003 0.000 0.194 31 D C 1.994 178.380 176.300 0.144 0.000 0.994 31 D CA 1.632 55.702 54.000 0.115 0.000 0.830 31 D CB -0.361 40.497 40.800 0.096 0.000 0.959 31 D HN 0.507 nan 8.370 nan 0.000 0.452 32 Y N 1.425 121.766 120.300 0.070 0.000 2.165 32 Y HA -0.200 4.348 4.550 -0.003 0.000 0.286 32 Y C 2.327 178.267 175.900 0.067 0.000 1.155 32 Y CA 1.027 59.170 58.100 0.071 0.000 1.164 32 Y CB -0.448 38.105 38.460 0.156 0.000 0.978 32 Y HN -0.051 nan 8.280 nan 0.000 0.513 33 I N -1.388 119.341 120.570 0.265 0.000 2.118 33 I HA -0.379 3.789 4.170 -0.003 0.000 0.241 33 I C 2.207 178.317 176.117 -0.013 0.000 1.070 33 I CA 1.698 63.144 61.300 0.243 0.000 1.327 33 I CB -0.783 37.375 38.000 0.264 0.000 1.034 33 I HN 0.018 nan 8.210 nan 0.000 0.405 34 V N 0.921 120.834 119.914 -0.002 0.000 2.427 34 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 34 V C 2.664 178.670 176.094 -0.147 0.000 1.051 34 V CA 1.831 64.103 62.300 -0.046 0.000 1.048 34 V CB -0.986 30.839 31.823 0.002 0.000 0.666 34 V HN 0.506 nan 8.190 nan 0.000 0.456 35 A N 0.175 122.883 122.820 -0.187 0.000 1.972 35 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 35 A C 1.941 179.276 177.584 -0.415 0.000 1.169 35 A CA 1.769 53.662 52.037 -0.240 0.000 0.635 35 A CB -0.477 18.408 19.000 -0.191 0.000 0.810 35 A HN 0.610 nan 8.150 nan 0.000 0.446 36 N N -0.978 117.292 118.700 -0.717 0.000 2.336 36 N HA 0.118 4.856 4.740 -0.003 0.000 0.189 36 N C 1.010 175.968 175.510 -0.920 0.000 1.113 36 N CA 0.866 53.262 53.050 -1.090 0.000 0.858 36 N CB 0.426 37.545 38.487 -2.279 0.000 0.970 36 N HN 0.601 nan 8.380 nan 0.000 0.471 37 G N 0.682 109.180 108.800 -0.503 0.000 2.160 37 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.251 37 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.251 37 G C -0.184 174.686 174.900 -0.049 0.000 1.008 37 G CA -0.178 44.789 45.100 -0.221 0.000 0.724 37 G HN 0.207 nan 8.290 nan 0.000 0.514 38 W N -0.562 120.745 121.300 0.010 0.000 2.183 38 W HA 0.666 5.325 4.660 -0.003 0.000 0.348 38 W C 0.789 177.338 176.519 0.051 0.000 1.257 38 W CA -1.498 55.870 57.345 0.037 0.000 1.324 38 W CB 0.224 29.693 29.460 0.015 0.000 1.144 38 W HN 0.046 nan 8.180 nan 0.000 0.622 39 I N 4.037 124.804 120.570 0.329 0.000 2.291 39 I HA 0.137 4.305 4.170 -0.003 0.000 0.290 39 I C -1.956 174.221 176.117 0.099 0.000 1.050 39 I CA -1.887 59.532 61.300 0.197 0.000 1.245 39 I CB 0.574 38.717 38.000 0.238 0.000 1.405 39 I HN -0.198 nan 8.210 nan 0.000 0.478 40 P HA 0.128 nan 4.420 nan 0.000 0.271 40 P C -0.739 176.544 177.300 -0.028 0.000 1.218 40 P CA -0.362 62.737 63.100 -0.003 0.000 0.780 40 P CB 0.961 32.679 31.700 0.031 0.000 0.901 41 C N 3.393 122.653 119.300 -0.066 0.000 3.171 41 C HA 0.584 5.042 4.460 -0.003 0.000 0.336 41 C C -1.367 173.638 174.990 0.025 0.000 1.198 41 C CA -0.517 58.514 59.018 0.021 0.000 1.319 41 C CB 0.293 28.102 27.740 0.116 0.000 1.682 41 C HN 0.452 nan 8.230 nan 0.000 0.497 42 L N 3.835 125.151 121.223 0.156 0.000 2.325 42 L HA 0.700 5.038 4.340 -0.003 0.000 0.278 42 L C -0.141 176.911 176.870 0.303 0.000 1.023 42 L CA -0.086 54.858 54.840 0.173 0.000 0.811 42 L CB 1.614 43.767 42.059 0.156 0.000 1.249 42 L HN 0.664 nan 8.230 nan 0.000 0.431 43 E N 2.216 122.592 120.200 0.294 0.000 2.343 43 E HA 0.636 4.984 4.350 -0.003 0.000 0.270 43 E C -1.563 175.374 176.600 0.563 0.000 0.895 43 E CA -0.662 55.974 56.400 0.393 0.000 0.767 43 E CB 2.879 32.757 29.700 0.296 0.000 1.248 43 E HN 0.380 nan 8.360 nan 0.000 0.440 44 F N -0.637 119.476 119.950 0.272 0.000 2.645 44 F HA 0.916 5.441 4.527 -0.003 0.000 0.310 44 F C -1.465 174.145 175.800 -0.318 0.000 1.102 44 F CA -1.075 56.927 58.000 0.003 0.000 0.952 44 F CB 1.493 40.407 39.000 -0.143 0.000 1.326 44 F HN 0.499 nan 8.300 nan 0.000 0.456 45 A N 1.368 123.824 122.820 -0.607 0.000 2.547 45 A HA 0.562 4.880 4.320 -0.003 0.000 0.297 45 A C -0.918 176.463 177.584 -0.338 0.000 1.056 45 A CA -0.732 50.856 52.037 -0.749 0.000 0.688 45 A CB 1.227 19.301 19.000 -1.544 0.000 1.282 45 A HN 1.039 nan 8.150 nan 0.000 0.400 46 E N 1.534 121.628 120.200 -0.176 0.000 2.425 46 E HA 0.417 4.765 4.350 -0.003 0.000 0.258 46 E C 1.118 177.726 176.600 0.014 0.000 1.151 46 E CA -0.027 56.361 56.400 -0.020 0.000 0.958 46 E CB 0.731 30.441 29.700 0.016 0.000 0.968 46 E HN 0.849 nan 8.360 nan 0.000 0.451 47 A N 2.105 125.010 122.820 0.143 0.000 1.940 47 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 47 A C 1.595 179.239 177.584 0.100 0.000 1.176 47 A CA 1.915 54.103 52.037 0.252 0.000 0.631 47 A CB -0.669 18.501 19.000 0.284 0.000 0.814 47 A HN 0.727 nan 8.150 nan 0.000 0.446 48 D N -0.564 119.874 120.400 0.063 0.000 2.310 48 D HA -0.031 4.608 4.640 -0.003 0.000 0.212 48 D C 1.084 177.391 176.300 0.013 0.000 0.965 48 D CA 0.829 54.857 54.000 0.046 0.000 0.879 48 D CB 0.095 40.919 40.800 0.041 0.000 0.921 48 D HN 0.256 nan 8.370 nan 0.000 0.510 49 K N -0.409 119.960 120.400 -0.051 0.000 2.478 49 K HA 0.365 4.684 4.320 -0.003 0.000 0.205 49 K C 0.886 177.383 176.600 -0.173 0.000 1.033 49 K CA -0.101 56.135 56.287 -0.086 0.000 1.091 49 K CB 1.359 33.785 32.500 -0.124 0.000 0.844 49 K HN -0.022 nan 8.250 nan 0.000 0.507 50 A N -0.314 122.380 122.820 -0.210 0.000 2.014 50 A HA 0.156 4.474 4.320 -0.003 0.000 0.210 50 A C 0.294 177.812 177.584 -0.110 0.000 1.188 50 A CA 0.500 52.336 52.037 -0.336 0.000 0.731 50 A CB 0.077 18.605 19.000 -0.786 0.000 0.858 50 A HN 0.170 nan 8.150 nan 0.000 0.464 51 Y N -1.253 119.034 120.300 -0.021 0.000 2.387 51 Y HA 0.434 4.982 4.550 -0.003 0.000 0.336 51 Y C 0.541 176.422 175.900 -0.033 0.000 1.067 51 Y CA -0.828 57.223 58.100 -0.081 0.000 1.114 51 Y CB 1.601 39.976 38.460 -0.143 0.000 1.208 51 Y HN -0.013 nan 8.280 nan 0.000 0.458 52 V N 4.362 124.349 119.914 0.122 0.000 2.752 52 V HA 0.172 4.290 4.120 -0.003 0.000 0.306 52 V C -0.158 175.979 176.094 0.072 0.000 1.099 52 V CA 0.907 63.231 62.300 0.042 0.000 1.240 52 V CB -0.098 31.660 31.823 -0.108 0.000 0.887 52 V HN 0.874 nan 8.190 nan 0.000 0.499 53 S N 4.449 120.212 115.700 0.105 0.000 2.705 53 S HA 0.577 5.046 4.470 -0.003 0.000 0.280 53 S C -0.286 174.406 174.600 0.154 0.000 1.174 53 S CA -0.674 57.591 58.200 0.109 0.000 0.823 53 S CB 1.948 65.200 63.200 0.086 0.000 1.162 53 S HN 0.715 nan 8.310 nan 0.000 0.487 54 N N -0.043 118.730 118.700 0.122 0.000 2.160 54 N HA 0.107 4.845 4.740 -0.003 0.000 0.226 54 N C -0.003 175.529 175.510 0.038 0.000 1.256 54 N CA 0.181 53.304 53.050 0.121 0.000 0.890 54 N CB 0.622 39.170 38.487 0.103 0.000 1.116 54 N HN 0.613 nan 8.380 nan 0.000 0.517 55 E N 0.938 121.158 120.200 0.032 0.000 2.118 55 E HA -0.056 4.293 4.350 -0.003 0.000 0.195 55 E C 1.516 178.053 176.600 -0.104 0.000 0.992 55 E CA 1.123 57.511 56.400 -0.021 0.000 0.804 55 E CB -0.536 29.165 29.700 0.001 0.000 0.741 55 E HN 0.024 nan 8.360 nan 0.000 0.458 56 S N 0.464 116.102 115.700 -0.104 0.000 2.474 56 S HA 0.040 4.508 4.470 -0.003 0.000 0.235 56 S C 1.852 175.936 174.600 -0.859 0.000 0.997 56 S CA 0.624 58.646 58.200 -0.297 0.000 0.949 56 S CB -0.216 62.917 63.200 -0.112 0.000 0.766 56 S HN 0.461 nan 8.310 nan 0.000 0.517 57 A N 1.207 123.500 122.820 -0.877 0.000 2.172 57 A HA 0.084 4.402 4.320 -0.003 0.000 0.216 57 A C 1.833 179.063 177.584 -0.591 0.000 1.154 57 A CA 0.450 51.792 52.037 -1.158 0.000 0.701 57 A CB -0.647 18.069 19.000 -0.473 0.000 0.789 57 A HN 0.547 nan 8.150 nan 0.000 0.465 58 I N -0.723 119.628 120.570 -0.364 0.000 2.423 58 I HA -0.247 3.921 4.170 -0.003 0.000 0.254 58 I C 2.115 178.137 176.117 -0.158 0.000 1.151 58 I CA 1.206 62.391 61.300 -0.192 0.000 1.421 58 I CB -0.038 37.887 38.000 -0.124 0.000 1.079 58 I HN 0.317 nan 8.210 nan 0.000 0.431 59 R N -0.397 119.969 120.500 -0.224 0.000 2.310 59 R HA 0.147 4.485 4.340 -0.003 0.000 0.202 59 R C 0.098 176.482 176.300 0.139 0.000 0.933 59 R CA -0.010 56.061 56.100 -0.049 0.000 1.054 59 R CB 0.006 30.291 30.300 -0.026 0.000 0.985 59 R HN 0.249 nan 8.270 nan 0.000 0.489 60 F N -0.542 119.349 119.950 -0.098 0.000 2.403 60 F HA 0.364 4.890 4.527 -0.002 0.000 0.326 60 F C 1.614 177.372 175.800 -0.070 0.000 1.081 60 F CA -1.362 56.574 58.000 -0.106 0.000 1.041 60 F CB 1.029 39.941 39.000 -0.146 0.000 1.234 60 F HN -0.022 nan 8.300 nan 0.000 0.503 61 G N -0.016 108.860 108.800 0.126 0.000 2.624 61 G HA2 0.053 4.011 3.960 -0.003 0.000 0.217 61 G HA3 0.053 4.011 3.960 -0.003 0.000 0.217 61 G C -0.179 174.756 174.900 0.059 0.000 1.506 61 G CA -0.498 44.634 45.100 0.054 0.000 1.072 61 G HN 0.507 nan 8.290 nan 0.000 0.568 62 S N 0.500 116.209 115.700 0.014 0.000 3.324 62 S HA 0.248 4.716 4.470 -0.003 0.000 0.229 62 S C 0.675 175.266 174.600 -0.016 0.000 1.417 62 S CA -0.131 58.077 58.200 0.013 0.000 1.211 62 S CB -0.166 63.036 63.200 0.003 0.000 1.157 62 S HN 0.843 nan 8.310 nan 0.000 0.491 63 V N -2.251 117.638 119.914 -0.043 0.000 2.991 63 V HA 0.358 4.476 4.120 -0.003 0.000 0.355 63 V C 0.825 176.842 176.094 -0.129 0.000 1.384 63 V CA -0.379 61.836 62.300 -0.142 0.000 1.171 63 V CB 0.002 31.652 31.823 -0.288 0.000 1.190 63 V HN 0.297 nan 8.190 nan 0.000 0.540 64 S N -0.085 115.655 115.700 0.067 0.000 2.522 64 S HA 0.001 4.469 4.470 -0.003 0.000 0.227 64 S C 1.176 175.799 174.600 0.038 0.000 0.986 64 S CA 0.708 59.013 58.200 0.174 0.000 0.929 64 S CB -0.290 63.025 63.200 0.191 0.000 0.769 64 S HN 0.833 nan 8.310 nan 0.000 0.529 65 C N 2.955 122.251 119.300 -0.007 0.000 2.419 65 C HA 0.071 4.529 4.460 -0.003 0.000 0.398 65 C C 1.349 176.302 174.990 -0.063 0.000 1.498 65 C CA -0.019 58.981 59.018 -0.030 0.000 1.494 65 C CB -2.243 25.488 27.740 -0.014 0.000 2.485 65 C HN 0.702 nan 8.230 nan 0.000 0.608 66 L N 4.263 125.406 121.223 -0.133 0.000 3.843 66 L HA -0.241 4.098 4.340 -0.003 0.000 0.411 66 L C -0.215 176.510 176.870 -0.243 0.000 1.205 66 L CA 0.594 55.346 54.840 -0.147 0.000 0.945 66 L CB -1.756 40.311 42.059 0.014 0.000 1.929 66 L HN 0.889 nan 8.230 nan 0.000 0.934 67 Y N 0.162 120.171 120.300 -0.486 0.000 2.331 67 Y HA 0.600 5.148 4.550 -0.003 0.000 0.338 67 Y C -0.286 175.224 175.900 -0.650 0.000 0.976 67 Y CA -0.570 57.339 58.100 -0.319 0.000 1.137 67 Y CB 0.766 39.231 38.460 0.009 0.000 1.172 67 Y HN 0.024 nan 8.280 nan 0.000 0.478 68 Y N 3.270 123.227 120.300 -0.572 0.000 2.524 68 Y HA 0.314 4.862 4.550 -0.002 0.000 0.347 68 Y C -0.390 175.197 175.900 -0.523 0.000 1.005 68 Y CA -1.498 56.399 58.100 -0.338 0.000 1.025 68 Y CB 1.308 39.673 38.460 -0.158 0.000 1.275 68 Y HN 0.528 nan 8.280 nan 0.000 0.460 69 D N 1.960 122.334 120.400 -0.043 0.000 2.339 69 D HA 0.110 4.748 4.640 -0.003 0.000 0.245 69 D C -0.032 176.302 176.300 0.057 0.000 1.115 69 D CA 0.349 54.362 54.000 0.022 0.000 0.917 69 D CB 0.701 41.579 40.800 0.130 0.000 1.192 69 D HN 0.674 nan 8.370 nan 0.000 0.428 70 N N 0.404 119.156 118.700 0.086 0.000 2.901 70 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 70 N C 0.900 176.496 175.510 0.144 0.000 1.044 70 N CA 0.519 53.661 53.050 0.153 0.000 0.847 70 N CB -0.810 37.765 38.487 0.147 0.000 1.127 70 N HN 0.478 nan 8.380 nan 0.000 0.562 71 R N -0.646 119.848 120.500 -0.010 0.000 2.062 71 R HA 0.027 4.365 4.340 -0.003 0.000 0.226 71 R C 0.134 176.350 176.300 -0.140 0.000 1.125 71 R CA 0.843 56.850 56.100 -0.156 0.000 0.966 71 R CB -0.084 30.046 30.300 -0.283 0.000 0.861 71 R HN 0.181 nan 8.270 nan 0.000 0.433 72 Y N -0.024 120.299 120.300 0.039 0.000 2.526 72 Y HA -0.092 4.456 4.550 -0.003 0.000 0.330 72 Y C 0.414 176.472 175.900 0.264 0.000 1.156 72 Y CA -0.250 57.897 58.100 0.079 0.000 1.419 72 Y CB 0.165 38.660 38.460 0.059 0.000 1.250 72 Y HN 0.007 nan 8.280 nan 0.000 0.540 73 W N 0.463 121.821 121.300 0.098 0.000 2.767 73 W HA 0.473 5.131 4.660 -0.003 0.000 0.375 73 W C -0.340 176.096 176.519 -0.138 0.000 1.461 73 W CA -1.403 55.911 57.345 -0.051 0.000 1.415 73 W CB 0.310 29.730 29.460 -0.066 0.000 1.581 73 W HN 0.141 nan 8.180 nan 0.000 0.672 74 T N 2.362 116.815 114.554 -0.168 0.000 2.806 74 T HA 0.308 4.657 4.350 -0.003 0.000 0.290 74 T C 0.062 174.603 174.700 -0.265 0.000 0.966 74 T CA -0.556 61.299 62.100 -0.407 0.000 1.060 74 T CB 0.536 68.851 68.868 -0.922 0.000 0.927 74 T HN 0.226 nan 8.240 nan 0.000 0.485 75 M N 4.278 123.866 119.600 -0.019 0.000 2.219 75 M HA 0.168 4.647 4.480 -0.003 0.000 0.353 75 M C -0.372 176.150 176.300 0.370 0.000 1.304 75 M CA -0.411 54.990 55.300 0.169 0.000 1.115 75 M CB 0.493 33.163 32.600 0.117 0.000 1.664 75 M HN 0.701 nan 8.290 nan 0.000 0.459 76 W N 8.792 130.282 121.300 0.318 0.000 2.437 76 W HA 0.176 4.834 4.660 -0.003 0.000 0.312 76 W C -0.103 176.522 176.519 0.177 0.000 1.242 76 W CA -0.163 57.373 57.345 0.318 0.000 1.340 76 W CB 0.424 30.032 29.460 0.247 0.000 1.327 76 W HN 0.906 nan 8.180 nan 0.000 0.476 77 K N 1.847 122.028 120.400 -0.365 0.000 1.791 77 K HA -0.304 4.014 4.320 -0.003 0.000 0.140 77 K C -0.363 176.192 176.600 -0.075 0.000 1.312 77 K CA 1.399 57.493 56.287 -0.322 0.000 0.382 77 K CB -1.362 30.860 32.500 -0.464 0.000 0.635 77 K HN 0.530 nan 8.250 nan 0.000 0.838 78 L N 1.130 122.333 121.223 -0.034 0.000 2.309 78 L HA 0.481 4.819 4.340 -0.003 0.000 0.261 78 L C -2.405 174.437 176.870 -0.047 0.000 1.021 78 L CA -2.360 52.486 54.840 0.011 0.000 0.823 78 L CB 1.812 43.909 42.059 0.064 0.000 1.366 78 L HN 0.351 nan 8.230 nan 0.000 0.423 79 P HA 0.048 nan 4.420 nan 0.000 0.265 79 P C -0.611 176.350 177.300 -0.564 0.000 1.187 79 P CA 0.319 63.189 63.100 -0.384 0.000 0.766 79 P CB 0.296 31.614 31.700 -0.637 0.000 0.820 80 M N 2.603 122.024 119.600 -0.300 0.000 3.586 80 M HA 0.199 4.677 4.480 -0.003 0.000 0.225 80 M C -0.469 175.782 176.300 -0.081 0.000 1.428 80 M CA -0.209 55.017 55.300 -0.124 0.000 1.613 80 M CB -0.865 31.731 32.600 -0.006 0.000 1.063 80 M HN 0.177 nan 8.290 nan 0.000 0.593 81 F N 1.024 121.033 119.950 0.097 0.000 2.578 81 F HA 0.271 4.796 4.527 -0.002 0.000 0.381 81 F C 1.579 177.419 175.800 0.067 0.000 1.069 81 F CA 1.040 59.090 58.000 0.084 0.000 1.231 81 F CB -0.068 38.970 39.000 0.063 0.000 1.086 81 F HN 0.767 nan 8.300 nan 0.000 0.564 82 G N 1.103 110.045 108.800 0.238 0.000 2.176 82 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.253 82 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.253 82 G C 0.220 175.182 174.900 0.103 0.000 0.979 82 G CA -0.260 44.928 45.100 0.147 0.000 0.641 82 G HN 0.937 nan 8.290 nan 0.000 0.530 83 C N 1.360 120.718 119.300 0.097 0.000 2.629 83 C HA 0.694 5.152 4.460 -0.003 0.000 0.410 83 C C 1.551 176.576 174.990 0.058 0.000 1.339 83 C CA 0.108 59.168 59.018 0.070 0.000 1.810 83 C CB -0.377 27.401 27.740 0.063 0.000 2.549 83 C HN 0.485 nan 8.230 nan 0.000 0.589 84 R N 2.461 122.987 120.500 0.044 0.000 2.629 84 R HA 0.238 4.576 4.340 -0.003 0.000 0.408 84 R C -0.941 175.375 176.300 0.027 0.000 1.057 84 R CA -0.198 55.919 56.100 0.028 0.000 1.119 84 R CB 0.208 30.519 30.300 0.019 0.000 1.403 84 R HN 0.685 nan 8.270 nan 0.000 0.576 85 D N 0.808 121.229 120.400 0.035 0.000 2.505 85 D HA 0.194 4.832 4.640 -0.003 0.000 0.250 85 D C -1.728 174.597 176.300 0.041 0.000 1.164 85 D CA -2.447 51.573 54.000 0.034 0.000 0.870 85 D CB 2.005 42.825 40.800 0.034 0.000 1.160 85 D HN -0.170 nan 8.370 nan 0.000 0.549 86 P HA -0.181 nan 4.420 nan 0.000 0.218 86 P C 1.716 179.043 177.300 0.045 0.000 1.148 86 P CA 0.609 63.738 63.100 0.048 0.000 0.822 86 P CB 0.142 31.871 31.700 0.049 0.000 0.784 87 M N 0.226 119.848 119.600 0.038 0.000 2.106 87 M HA -0.221 4.258 4.480 -0.003 0.000 0.259 87 M C 1.937 178.261 176.300 0.041 0.000 1.068 87 M CA 1.996 57.318 55.300 0.035 0.000 1.100 87 M CB -1.041 31.577 32.600 0.030 0.000 1.351 87 M HN 0.005 nan 8.290 nan 0.000 0.404 88 Q N -0.791 119.036 119.800 0.046 0.000 2.119 88 Q HA -0.117 4.221 4.340 -0.003 0.000 0.201 88 Q C 2.070 178.108 176.000 0.062 0.000 0.972 88 Q CA 1.648 57.484 55.803 0.055 0.000 0.847 88 Q CB -0.131 28.641 28.738 0.056 0.000 0.903 88 Q HN 0.454 nan 8.270 nan 0.000 0.433 89 V N 1.065 121.014 119.914 0.058 0.000 2.358 89 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 89 V C 2.152 178.272 176.094 0.043 0.000 1.047 89 V CA 1.474 63.807 62.300 0.056 0.000 1.035 89 V CB -0.481 31.376 31.823 0.056 0.000 0.658 89 V HN 0.324 nan 8.190 nan 0.000 0.452 90 L N -0.256 120.992 121.223 0.040 0.000 2.093 90 L HA -0.154 4.185 4.340 -0.003 0.000 0.208 90 L C 2.720 179.600 176.870 0.016 0.000 1.085 90 L CA 1.669 56.525 54.840 0.027 0.000 0.755 90 L CB -0.637 41.441 42.059 0.032 0.000 0.904 90 L HN 0.266 nan 8.230 nan 0.000 0.435 91 R N 0.231 120.748 120.500 0.029 0.000 2.091 91 R HA -0.185 4.153 4.340 -0.003 0.000 0.238 91 R C 2.142 178.465 176.300 0.038 0.000 1.136 91 R CA 1.484 57.604 56.100 0.033 0.000 0.959 91 R CB -0.005 30.324 30.300 0.049 0.000 0.856 91 R HN 0.292 nan 8.270 nan 0.000 0.437 92 E N 0.593 120.832 120.200 0.065 0.000 2.107 92 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 92 E C 2.080 178.613 176.600 -0.111 0.000 0.982 92 E CA 0.922 57.380 56.400 0.096 0.000 0.809 92 E CB -0.170 29.666 29.700 0.227 0.000 0.756 92 E HN 0.461 nan 8.360 nan 0.000 0.459 93 I N 0.658 121.173 120.570 -0.092 0.000 2.118 93 I HA -0.299 3.870 4.170 -0.003 0.000 0.241 93 I C 2.411 178.414 176.117 -0.190 0.000 1.070 93 I CA 1.017 62.225 61.300 -0.153 0.000 1.327 93 I CB -0.448 37.506 38.000 -0.076 0.000 1.034 93 I HN -0.055 nan 8.210 nan 0.000 0.405 94 V N 1.013 120.857 119.914 -0.118 0.000 2.287 94 V HA -0.336 3.782 4.120 -0.003 0.000 0.248 94 V C 2.720 178.717 176.094 -0.162 0.000 1.053 94 V CA 2.107 64.339 62.300 -0.113 0.000 1.027 94 V CB -1.154 30.635 31.823 -0.056 0.000 0.646 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 A N -0.980 121.756 122.820 -0.141 0.000 1.883 95 A HA -0.308 4.011 4.320 -0.003 0.000 0.217 95 A C 2.447 179.733 177.584 -0.497 0.000 1.186 95 A CA 2.234 54.201 52.037 -0.117 0.000 0.624 95 A CB -1.253 17.846 19.000 0.165 0.000 0.822 95 A HN 0.627 nan 8.150 nan 0.000 0.444 96 C N -0.111 118.569 119.300 -1.034 0.000 2.432 96 C HA -0.107 4.351 4.460 -0.003 0.000 0.277 96 C C 3.220 177.763 174.990 -0.745 0.000 1.249 96 C CA 2.348 60.353 59.018 -1.689 0.000 1.725 96 C CB -1.470 25.278 27.740 -1.655 0.000 2.028 96 C HN 0.749 nan 8.230 nan 0.000 0.477 97 T N 0.280 114.560 114.554 -0.456 0.000 2.915 97 T HA -0.157 4.191 4.350 -0.003 0.000 0.269 97 T C 1.569 176.143 174.700 -0.211 0.000 1.071 97 T CA 1.734 63.677 62.100 -0.261 0.000 1.132 97 T CB -0.412 68.344 68.868 -0.187 0.000 0.878 97 T HN 0.750 nan 8.240 nan 0.000 0.479 98 K N 2.596 122.866 120.400 -0.216 0.000 2.103 98 K HA 0.362 4.680 4.320 -0.003 0.000 0.204 98 K C 2.338 178.818 176.600 -0.200 0.000 1.052 98 K CA 1.249 57.438 56.287 -0.164 0.000 0.945 98 K CB -1.008 31.421 32.500 -0.118 0.000 0.722 98 K HN 0.375 nan 8.250 nan 0.000 0.443 99 A N 0.146 122.808 122.820 -0.264 0.000 1.968 99 A HA 0.178 4.497 4.320 -0.003 0.000 0.217 99 A C 0.414 177.564 177.584 -0.724 0.000 1.169 99 A CA 0.570 52.370 52.037 -0.395 0.000 0.638 99 A CB -0.322 18.537 19.000 -0.234 0.000 0.812 99 A HN 0.313 nan 8.150 nan 0.000 0.446 100 F N -0.352 119.451 119.950 -0.245 0.000 2.531 100 F HA 0.311 4.836 4.527 -0.003 0.000 0.333 100 F C -1.741 173.948 175.800 -0.184 0.000 1.292 100 F CA -1.756 56.118 58.000 -0.210 0.000 1.184 100 F CB 1.614 40.419 39.000 -0.325 0.000 1.426 100 F HN 0.086 nan 8.300 nan 0.000 0.559 101 P HA -0.085 nan 4.420 nan 0.000 0.229 101 P C 0.463 177.724 177.300 -0.065 0.000 1.160 101 P CA 1.224 64.279 63.100 -0.075 0.000 0.777 101 P CB 0.468 32.117 31.700 -0.085 0.000 0.814 102 D N -0.460 119.926 120.400 -0.024 0.000 2.349 102 D HA 0.194 4.833 4.640 -0.003 0.000 0.214 102 D C 0.888 177.153 176.300 -0.057 0.000 1.063 102 D CA 0.118 54.096 54.000 -0.038 0.000 0.847 102 D CB 0.307 41.111 40.800 0.006 0.000 0.933 102 D HN 0.139 nan 8.370 nan 0.000 0.513 103 A N 0.116 122.921 122.820 -0.026 0.000 2.295 103 A HA 0.451 4.769 4.320 -0.003 0.000 0.318 103 A C -0.712 176.763 177.584 -0.182 0.000 1.134 103 A CA -0.492 51.526 52.037 -0.031 0.000 0.827 103 A CB 0.447 19.502 19.000 0.093 0.000 1.136 103 A HN -0.030 nan 8.150 nan 0.000 0.493 104 Y N 0.383 120.558 120.300 -0.208 0.000 2.425 104 Y HA 0.384 4.932 4.550 -0.003 0.000 0.331 104 Y C 0.335 176.150 175.900 -0.142 0.000 1.157 104 Y CA 0.522 58.468 58.100 -0.256 0.000 1.372 104 Y CB 0.812 39.013 38.460 -0.431 0.000 1.253 104 Y HN 0.306 nan 8.280 nan 0.000 0.536 105 V N 4.811 124.806 119.914 0.135 0.000 2.638 105 V HA 0.591 4.709 4.120 -0.003 0.000 0.306 105 V C -0.615 175.610 176.094 0.217 0.000 1.052 105 V CA -1.206 61.216 62.300 0.203 0.000 0.885 105 V CB 1.925 33.762 31.823 0.022 0.000 0.999 105 V HN 0.784 nan 8.190 nan 0.000 0.424 106 R N 3.700 124.353 120.500 0.253 0.000 2.750 106 R HA 0.837 5.176 4.340 -0.003 0.000 0.281 106 R C -1.641 174.594 176.300 -0.109 0.000 0.972 106 R CA -0.896 55.213 56.100 0.015 0.000 0.912 106 R CB 2.234 32.486 30.300 -0.080 0.000 1.187 106 R HN 0.533 nan 8.270 nan 0.000 0.464 107 L N 3.633 124.661 121.223 -0.325 0.000 2.264 107 L HA 0.467 4.805 4.340 -0.003 0.000 0.289 107 L C -0.550 176.062 176.870 -0.431 0.000 1.044 107 L CA -0.400 54.208 54.840 -0.387 0.000 0.807 107 L CB 1.594 43.322 42.059 -0.551 0.000 1.192 107 L HN 0.662 nan 8.230 nan 0.000 0.425 108 V N 2.421 122.140 119.914 -0.325 0.000 3.113 108 V HA 1.075 5.193 4.120 -0.003 0.000 0.316 108 V C -0.501 175.339 176.094 -0.423 0.000 1.125 108 V CA -0.217 61.844 62.300 -0.399 0.000 1.026 108 V CB 1.442 32.973 31.823 -0.486 0.000 1.080 108 V HN 1.130 nan 8.190 nan 0.000 0.444 109 A N 1.245 123.765 122.820 -0.500 0.000 2.515 109 A HA 0.911 5.229 4.320 -0.003 0.000 0.298 109 A C -1.499 175.752 177.584 -0.554 0.000 1.059 109 A CA -0.449 51.343 52.037 -0.409 0.000 0.698 109 A CB 1.493 20.461 19.000 -0.054 0.000 1.289 109 A HN 0.832 nan 8.150 nan 0.000 0.404 110 F N 1.030 120.955 119.950 -0.043 0.000 2.480 110 F HA 0.488 5.014 4.527 -0.002 0.000 0.329 110 F C 0.236 176.016 175.800 -0.033 0.000 1.091 110 F CA -0.618 57.346 58.000 -0.060 0.000 0.972 110 F CB 1.862 40.869 39.000 0.012 0.000 1.150 110 F HN 0.548 nan 8.300 nan 0.000 0.467 111 D N 2.155 122.612 120.400 0.095 0.000 2.303 111 D HA 0.085 4.723 4.640 -0.003 0.000 0.236 111 D C 0.423 176.823 176.300 0.167 0.000 1.068 111 D CA -0.283 53.794 54.000 0.130 0.000 0.830 111 D CB 0.881 41.653 40.800 -0.046 0.000 1.109 111 D HN 0.635 nan 8.370 nan 0.000 0.496 112 N N 3.269 122.087 118.700 0.195 0.000 2.412 112 N HA -0.118 4.620 4.740 -0.003 0.000 0.184 112 N C 0.739 176.307 175.510 0.096 0.000 1.101 112 N CA 0.494 53.625 53.050 0.136 0.000 0.881 112 N CB 0.254 38.827 38.487 0.143 0.000 0.969 112 N HN 0.385 nan 8.380 nan 0.000 0.459 113 Q N 1.090 120.956 119.800 0.108 0.000 2.165 113 Q HA 0.121 4.460 4.340 -0.003 0.000 0.197 113 Q C 1.401 177.440 176.000 0.064 0.000 0.952 113 Q CA 0.882 56.734 55.803 0.081 0.000 0.848 113 Q CB -0.007 28.787 28.738 0.094 0.000 0.931 113 Q HN 0.511 nan 8.270 nan 0.000 0.470 114 K N 0.941 121.381 120.400 0.067 0.000 2.366 114 K HA -0.032 4.286 4.320 -0.003 0.000 0.198 114 K C 0.277 176.897 176.600 0.034 0.000 1.044 114 K CA -0.021 56.292 56.287 0.043 0.000 0.973 114 K CB 0.131 32.649 32.500 0.030 0.000 0.767 114 K HN 0.178 nan 8.250 nan 0.000 0.475 115 Q N 1.079 120.906 119.800 0.046 0.000 2.448 115 Q HA -0.196 4.142 4.340 -0.003 0.000 0.356 115 Q C -1.622 174.401 176.000 0.038 0.000 1.430 115 Q CA 0.090 55.916 55.803 0.038 0.000 1.011 115 Q CB -0.876 27.873 28.738 0.017 0.000 1.203 115 Q HN 0.123 nan 8.270 nan 0.000 0.351 116 V N 1.498 121.452 119.914 0.067 0.000 3.167 116 V HA 0.276 4.395 4.120 -0.003 0.000 0.293 116 V C -1.032 175.141 176.094 0.132 0.000 1.379 116 V CA -0.503 61.842 62.300 0.074 0.000 1.019 116 V CB 2.163 33.992 31.823 0.010 0.000 1.115 116 V HN 0.530 nan 8.190 nan 0.000 0.442 117 Q N 2.566 122.467 119.800 0.169 0.000 2.311 117 Q HA 0.207 4.545 4.340 -0.003 0.000 0.272 117 Q C 0.367 176.258 176.000 -0.182 0.000 1.012 117 Q CA 0.392 56.190 55.803 -0.008 0.000 0.891 117 Q CB 0.927 29.631 28.738 -0.057 0.000 1.201 117 Q HN 0.745 nan 8.270 nan 0.000 0.391 118 I N 0.912 121.269 120.570 -0.355 0.000 4.139 118 I HA 0.255 4.423 4.170 -0.003 0.000 0.335 118 I C -0.384 175.482 176.117 -0.420 0.000 1.327 118 I CA -0.157 60.854 61.300 -0.482 0.000 1.112 118 I CB 0.231 37.676 38.000 -0.925 0.000 1.058 118 I HN 0.571 nan 8.210 nan 0.000 0.396 119 M N -0.281 119.125 119.600 -0.325 0.000 2.682 119 M HA 0.947 5.425 4.480 -0.003 0.000 0.272 119 M C -0.551 175.653 176.300 -0.161 0.000 1.232 119 M CA -0.649 54.559 55.300 -0.153 0.000 0.849 119 M CB 1.618 34.230 32.600 0.021 0.000 1.695 119 M HN 0.071 nan 8.290 nan 0.000 0.481 120 G N 1.020 109.781 108.800 -0.065 0.000 2.473 120 G HA2 0.661 4.619 3.960 -0.003 0.000 0.298 120 G HA3 0.661 4.619 3.960 -0.003 0.000 0.298 120 G C -2.046 172.885 174.900 0.052 0.000 1.575 120 G CA -0.599 44.419 45.100 -0.135 0.000 0.846 120 G HN 1.735 nan 8.290 nan 0.000 0.585 121 F N -0.291 119.645 119.950 -0.023 0.000 2.719 121 F HA 0.746 5.272 4.527 -0.003 0.000 0.309 121 F C -1.366 174.466 175.800 0.053 0.000 1.138 121 F CA -1.595 56.437 58.000 0.052 0.000 0.943 121 F CB 1.235 40.375 39.000 0.234 0.000 1.304 121 F HN 0.552 nan 8.300 nan 0.000 0.445 122 L N 2.696 124.069 121.223 0.250 0.000 2.410 122 L HA 0.461 4.799 4.340 -0.003 0.000 0.273 122 L C 0.686 177.657 176.870 0.170 0.000 1.152 122 L CA 0.199 55.097 54.840 0.097 0.000 0.855 122 L CB 1.510 43.547 42.059 -0.036 0.000 1.129 122 L HN 0.794 nan 8.230 nan 0.000 0.463 123 V N 1.029 120.975 119.914 0.054 0.000 3.635 123 V HA 0.351 4.469 4.120 -0.003 0.000 0.266 123 V C 0.211 176.309 176.094 0.006 0.000 1.316 123 V CA 0.059 62.399 62.300 0.066 0.000 1.060 123 V CB -0.292 31.532 31.823 0.002 0.000 0.820 123 V HN 0.837 nan 8.190 nan 0.000 0.447 124 Q N 0.935 120.715 119.800 -0.033 0.000 2.320 124 Q HA 0.556 4.894 4.340 -0.003 0.000 0.272 124 Q C -1.545 174.350 176.000 -0.176 0.000 1.023 124 Q CA -0.653 55.096 55.803 -0.091 0.000 0.855 124 Q CB 2.472 31.146 28.738 -0.107 0.000 1.367 124 Q HN 0.547 nan 8.270 nan 0.000 0.406 125 R N 3.571 123.935 120.500 -0.228 0.000 2.480 125 R HA 0.516 4.855 4.340 -0.003 0.000 0.306 125 R C -2.231 173.843 176.300 -0.378 0.000 0.958 125 R CA -1.708 54.160 56.100 -0.386 0.000 0.861 125 R CB 1.514 31.711 30.300 -0.172 0.000 1.171 125 R HN 0.535 nan 8.270 nan 0.000 0.445 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.880 63.100 -0.366 0.000 0.800 126 P CB 0.000 31.474 31.700 -0.377 0.000 0.726