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 2bru_1_C DATA FIRST_RESID 20 DATA SEQUENCE AEETAELLKN SHSVIITPGY GMAVAQAQYP VAEITEKLRA RGINVRFGIH DATA SEQUENCE PVAGRLPGHM NVLLAEAKVP YDIVLEMDEI NDDFADTDTV LVIGANDTVN DATA SEQUENCE PAAQDDPKSP IAGMPVLEVW KAQNVIVFKR SMNTGYAGVQ NPLFFKENTH DATA SEQUENCE MLFGDAKASV DAILKAL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.548 177.584 -0.060 0.000 1.274 20 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 20 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 21 E N -0.082 120.093 120.200 -0.041 0.000 2.171 21 E HA -0.317 nan 4.350 nan 0.000 0.197 21 E C 1.359 177.943 176.600 -0.026 0.000 0.997 21 E CA 2.775 59.160 56.400 -0.025 0.000 0.810 21 E CB -1.028 28.662 29.700 -0.016 0.000 0.738 21 E HN 0.748 9.084 8.360 -0.041 0.000 0.467 22 E N -0.952 119.225 120.200 -0.038 0.000 2.008 22 E HA -0.147 nan 4.350 nan 0.000 0.191 22 E C 2.490 179.066 176.600 -0.040 0.000 0.986 22 E CA 2.665 59.043 56.400 -0.035 0.000 0.807 22 E CB -0.993 28.682 29.700 -0.041 0.000 0.766 22 E HN 0.219 8.543 8.360 -0.046 0.008 0.450 23 T N 2.207 116.723 114.554 -0.063 0.000 2.760 23 T HA -0.395 nan 4.350 nan 0.000 0.269 23 T C 1.792 176.481 174.700 -0.018 0.000 1.047 23 T CA 3.770 65.837 62.100 -0.056 0.000 1.139 23 T CB -1.123 67.680 68.868 -0.107 0.000 0.855 23 T HN 0.020 8.208 8.240 -0.088 0.000 0.471 24 A N 1.758 124.570 122.820 -0.013 0.000 1.842 24 A HA -0.421 nan 4.320 nan 0.000 0.217 24 A C 1.815 179.398 177.584 -0.001 0.000 1.206 24 A CA 3.290 55.327 52.037 0.001 0.000 0.630 24 A CB -1.013 17.987 19.000 -0.000 0.000 0.839 24 A HN 0.420 8.544 8.150 -0.023 0.012 0.447 25 E N -1.425 118.771 120.200 -0.007 0.000 2.118 25 E HA -0.285 nan 4.350 nan 0.000 0.195 25 E C 2.586 179.178 176.600 -0.014 0.000 0.992 25 E CA 2.842 59.238 56.400 -0.007 0.000 0.804 25 E CB -0.566 29.129 29.700 -0.009 0.000 0.741 25 E HN -0.457 7.897 8.360 -0.009 0.000 0.458 26 L N -0.617 120.594 121.223 -0.019 0.000 2.042 26 L HA -0.307 nan 4.340 nan 0.000 0.210 26 L C 2.158 179.011 176.870 -0.027 0.000 1.076 26 L CA 3.121 57.945 54.840 -0.027 0.000 0.749 26 L CB -0.703 41.339 42.059 -0.028 0.000 0.893 26 L HN -0.140 8.066 8.230 -0.019 0.013 0.432 27 L N -1.997 119.219 121.223 -0.012 0.000 1.989 27 L HA -0.502 nan 4.340 nan 0.000 0.211 27 L C 2.476 179.343 176.870 -0.005 0.000 1.071 27 L CA 3.356 58.194 54.840 -0.004 0.000 0.749 27 L CB -0.585 41.481 42.059 0.013 0.000 0.890 27 L HN 0.229 8.455 8.230 -0.007 0.000 0.431 28 K N -2.297 118.104 120.400 0.002 0.000 2.152 28 K HA -0.408 nan 4.320 nan 0.000 0.206 28 K C 2.434 179.036 176.600 0.003 0.000 1.048 28 K CA 2.756 59.050 56.287 0.011 0.000 0.933 28 K CB -0.755 31.755 32.500 0.016 0.000 0.721 28 K HN -0.478 7.774 8.250 0.003 0.000 0.447 29 N N -1.433 117.250 118.700 -0.030 0.000 2.244 29 N HA -0.176 nan 4.740 nan 0.000 0.183 29 N C 0.888 176.272 175.510 -0.210 0.000 1.016 29 N CA 2.073 55.076 53.050 -0.080 0.000 0.866 29 N CB -0.042 38.396 38.487 -0.081 0.000 0.980 29 N HN -0.501 7.845 8.380 -0.026 0.018 0.430 30 S N -1.469 114.137 115.700 -0.158 0.000 2.400 30 S HA -0.165 nan 4.470 nan 0.000 0.232 30 S C 0.338 174.783 174.600 -0.260 0.000 1.025 30 S CA 2.604 60.685 58.200 -0.198 0.000 0.993 30 S CB 0.349 63.506 63.200 -0.072 0.000 0.808 30 S HN -0.370 7.722 8.310 -0.077 0.172 0.478 31 H N -2.914 116.163 119.070 0.011 0.000 1.867 31 H HA -0.435 nan 4.556 nan 0.000 0.090 31 H C 0.317 175.652 175.328 0.013 0.000 0.579 31 H CA 2.125 58.179 56.048 0.011 0.000 1.857 31 H CB -2.218 27.550 29.762 0.009 0.000 2.192 31 H HN 0.061 8.322 8.280 0.032 0.039 0.954 32 S N 1.498 117.269 115.700 0.118 0.000 2.508 32 S HA 0.414 nan 4.470 nan 0.000 0.284 32 S C -1.367 173.251 174.600 0.030 0.000 1.192 32 S CA -0.086 58.154 58.200 0.067 0.000 1.070 32 S CB 1.324 64.564 63.200 0.067 0.000 1.004 32 S HN -0.310 8.045 8.310 0.109 0.021 0.493 33 V N 5.672 125.600 119.914 0.023 0.000 2.483 33 V HA 0.245 nan 4.120 nan 0.000 0.297 33 V C -1.622 174.463 176.094 -0.014 0.000 1.027 33 V CA -0.761 61.536 62.300 -0.006 0.000 0.855 33 V CB 3.196 35.006 31.823 -0.023 0.000 0.995 33 V HN 0.660 8.870 8.190 0.033 0.000 0.424 34 I N 6.669 127.233 120.570 -0.011 0.000 2.312 34 I HA 0.491 nan 4.170 nan 0.000 0.290 34 I C -0.544 175.487 176.117 -0.142 0.000 1.008 34 I CA -1.898 59.396 61.300 -0.010 0.000 1.226 34 I CB -0.012 38.062 38.000 0.124 0.000 1.371 34 I HN -0.080 8.127 8.210 -0.004 0.000 0.468 35 I N 8.857 129.226 120.570 -0.335 0.000 2.312 35 I HA 0.192 nan 4.170 nan 0.000 0.291 35 I C -0.846 175.048 176.117 -0.370 0.000 1.031 35 I CA -0.461 60.516 61.300 -0.539 0.000 1.293 35 I CB 0.134 37.436 38.000 -1.163 0.000 1.403 35 I HN 0.831 8.726 8.210 -0.346 0.108 0.484 36 T N 9.855 124.267 114.554 -0.236 0.000 2.781 36 T HA 0.415 nan 4.350 nan 0.000 0.305 36 T C -1.395 173.234 174.700 -0.118 0.000 1.001 36 T CA -2.227 59.802 62.100 -0.119 0.000 0.950 36 T CB -0.706 68.108 68.868 -0.090 0.000 0.955 36 T HN 0.799 8.887 8.240 -0.252 0.000 0.471 37 P HA 0.015 nan 4.420 nan 0.000 0.269 37 P C -1.075 176.212 177.300 -0.022 0.000 1.601 37 P CA -0.406 62.671 63.100 -0.037 0.000 0.831 37 P CB -1.017 30.702 31.700 0.032 0.000 1.688 38 G N -0.811 107.980 108.800 -0.015 0.000 2.639 38 G HA2 0.012 nan 3.960 nan 0.000 0.312 38 G HA3 0.012 nan 3.960 nan 0.000 0.312 38 G C -1.122 173.849 174.900 0.119 0.000 0.911 38 G CA -0.583 44.545 45.100 0.047 0.000 1.410 38 G HN -0.499 7.702 8.290 -0.052 0.058 0.469 39 Y N 5.734 126.006 120.300 -0.047 0.000 2.742 39 Y HA -0.676 nan 4.550 nan 0.000 0.485 39 Y C 0.332 176.204 175.900 -0.047 0.000 1.119 39 Y CA 3.089 61.167 58.100 -0.036 0.000 2.917 39 Y CB -1.457 37.008 38.460 0.008 0.000 0.951 39 Y HN -0.010 8.332 8.280 0.104 0.000 0.562 40 G N -2.779 105.875 108.800 -0.244 0.000 2.513 40 G HA2 -0.546 nan 3.960 nan 0.000 0.219 40 G HA3 -0.546 nan 3.960 nan 0.000 0.219 40 G C 0.438 175.183 174.900 -0.257 0.000 1.160 40 G CA 1.962 46.862 45.100 -0.333 0.000 0.767 40 G HN -0.096 8.079 8.290 -0.069 0.074 0.571 41 M N 1.330 120.808 119.600 -0.203 0.000 2.113 41 M HA -0.502 nan 4.480 nan 0.000 0.255 41 M C 1.434 177.628 176.300 -0.176 0.000 1.073 41 M CA 3.479 58.672 55.300 -0.179 0.000 1.091 41 M CB 0.010 32.521 32.600 -0.147 0.000 1.309 41 M HN -0.694 7.485 8.290 -0.184 0.000 0.407 42 A N -2.068 120.647 122.820 -0.175 0.000 1.840 42 A HA -0.226 nan 4.320 nan 0.000 0.214 42 A C 2.305 179.807 177.584 -0.136 0.000 1.198 42 A CA 2.932 54.858 52.037 -0.184 0.000 0.608 42 A CB -0.973 17.904 19.000 -0.206 0.000 0.839 42 A HN -0.531 7.427 8.150 -0.156 0.099 0.443 43 V N -0.812 119.008 119.914 -0.156 0.000 2.332 43 V HA -0.342 nan 4.120 nan 0.000 0.248 43 V C 1.314 177.346 176.094 -0.102 0.000 1.055 43 V CA 2.800 65.024 62.300 -0.126 0.000 1.038 43 V CB -0.488 31.171 31.823 -0.273 0.000 0.651 43 V HN -0.186 7.875 8.190 -0.215 0.000 0.450 44 A N -1.137 121.601 122.820 -0.136 0.000 2.278 44 A HA -0.018 nan 4.320 nan 0.000 0.212 44 A C -0.558 177.005 177.584 -0.034 0.000 1.213 44 A CA -0.052 51.938 52.037 -0.077 0.000 0.840 44 A CB 0.251 19.199 19.000 -0.087 0.000 0.866 44 A HN -0.143 7.889 8.150 -0.197 0.000 0.489 45 Q N -6.216 113.560 119.800 -0.041 0.000 2.436 45 Q HA -0.467 nan 4.340 nan 0.000 0.264 45 Q C 0.089 176.072 176.000 -0.028 0.000 1.093 45 Q CA 0.787 56.580 55.803 -0.017 0.000 0.994 45 Q CB -3.547 25.281 28.738 0.150 0.000 1.434 45 Q HN -0.004 8.058 8.270 -0.062 0.171 0.520 46 A N -2.750 120.026 122.820 -0.073 0.000 2.209 46 A HA -0.294 nan 4.320 nan 0.000 0.212 46 A C 1.079 178.617 177.584 -0.077 0.000 1.158 46 A CA 2.309 54.311 52.037 -0.059 0.000 0.742 46 A CB -0.624 18.313 19.000 -0.105 0.000 0.790 46 A HN 0.057 8.114 8.150 -0.101 0.032 0.472 47 Q N -1.217 118.483 119.800 -0.167 0.000 2.119 47 Q HA -0.306 nan 4.340 nan 0.000 0.201 47 Q C 2.146 178.069 176.000 -0.127 0.000 0.972 47 Q CA 2.240 57.937 55.803 -0.176 0.000 0.847 47 Q CB -1.583 27.007 28.738 -0.246 0.000 0.903 47 Q HN -0.232 7.830 8.270 -0.228 0.071 0.433 48 Y N 0.040 120.348 120.300 0.014 0.000 2.070 48 Y HA -0.287 nan 4.550 nan 0.000 0.280 48 Y C 0.613 176.528 175.900 0.025 0.000 1.148 48 Y CA 4.161 62.272 58.100 0.017 0.000 1.125 48 Y CB -3.234 35.233 38.460 0.013 0.000 0.975 48 Y HN -0.575 7.453 8.280 -0.420 0.000 0.492 49 P HA -0.265 nan 4.420 nan 0.000 0.217 49 P C 1.253 178.606 177.300 0.089 0.000 1.150 49 P CA 2.567 65.732 63.100 0.108 0.000 0.832 49 P CB -0.459 31.294 31.700 0.088 0.000 0.787 50 V N -0.848 119.113 119.914 0.078 0.000 2.380 50 V HA -0.441 nan 4.120 nan 0.000 0.251 50 V C 1.445 177.627 176.094 0.146 0.000 1.063 50 V CA 3.600 65.959 62.300 0.098 0.000 1.055 50 V CB -0.887 30.994 31.823 0.098 0.000 0.657 50 V HN -0.193 8.034 8.190 0.061 0.000 0.455 51 A N -2.208 120.685 122.820 0.122 0.000 1.940 51 A HA -0.389 nan 4.320 nan 0.000 0.219 51 A C 1.788 179.426 177.584 0.089 0.000 1.176 51 A CA 3.528 55.623 52.037 0.097 0.000 0.631 51 A CB -1.001 18.047 19.000 0.079 0.000 0.814 51 A HN -0.261 7.930 8.150 0.107 0.023 0.446 52 E N -1.051 119.200 120.200 0.085 0.000 2.051 52 E HA -0.187 nan 4.350 nan 0.000 0.189 52 E C 2.227 178.868 176.600 0.067 0.000 0.979 52 E CA 2.439 58.880 56.400 0.068 0.000 0.803 52 E CB 0.164 29.901 29.700 0.062 0.000 0.761 52 E HN -0.679 7.624 8.360 0.092 0.112 0.451 53 I N -0.266 120.347 120.570 0.072 0.000 2.286 53 I HA -0.409 nan 4.170 nan 0.000 0.248 53 I C 1.887 178.049 176.117 0.075 0.000 1.115 53 I CA 2.566 63.905 61.300 0.065 0.000 1.392 53 I CB 0.013 38.048 38.000 0.059 0.000 1.065 53 I HN -0.325 7.931 8.210 0.076 0.000 0.418 54 T N 2.571 117.190 114.554 0.107 0.000 2.777 54 T HA -0.361 nan 4.350 nan 0.000 0.266 54 T C 1.836 176.598 174.700 0.103 0.000 1.040 54 T CA 5.019 67.200 62.100 0.135 0.000 1.141 54 T CB -0.752 68.275 68.868 0.266 0.000 0.868 54 T HN 0.189 8.502 8.240 0.122 0.000 0.444 55 E N 1.860 122.111 120.200 0.085 0.000 2.097 55 E HA -0.436 nan 4.350 nan 0.000 0.196 55 E C 1.867 178.498 176.600 0.052 0.000 1.000 55 E CA 3.332 59.768 56.400 0.060 0.000 0.804 55 E CB -0.147 29.584 29.700 0.051 0.000 0.740 55 E HN -0.415 7.999 8.360 0.090 0.000 0.454 56 K N -0.746 119.685 120.400 0.052 0.000 2.097 56 K HA -0.232 nan 4.320 nan 0.000 0.205 56 K C 2.590 179.216 176.600 0.044 0.000 1.050 56 K CA 3.070 59.383 56.287 0.043 0.000 0.938 56 K CB -0.128 32.397 32.500 0.042 0.000 0.718 56 K HN -0.274 7.941 8.250 0.056 0.069 0.442 57 L N -1.518 119.736 121.223 0.051 0.000 2.141 57 L HA -0.363 nan 4.340 nan 0.000 0.209 57 L C 2.370 179.271 176.870 0.051 0.000 1.094 57 L CA 2.647 57.517 54.840 0.050 0.000 0.763 57 L CB -0.416 41.674 42.059 0.053 0.000 0.908 57 L HN 0.108 8.177 8.230 0.059 0.197 0.437 58 R N -0.847 119.686 120.500 0.055 0.000 2.073 58 R HA -0.301 nan 4.340 nan 0.000 0.234 58 R C 2.889 179.212 176.300 0.039 0.000 1.134 58 R CA 2.618 58.748 56.100 0.049 0.000 0.952 58 R CB -0.764 29.567 30.300 0.051 0.000 0.850 58 R HN 0.331 8.427 8.270 0.061 0.211 0.433 59 A N -0.187 122.654 122.820 0.036 0.000 1.940 59 A HA -0.194 nan 4.320 nan 0.000 0.219 59 A C 1.662 179.263 177.584 0.029 0.000 1.176 59 A CA 2.579 54.633 52.037 0.029 0.000 0.631 59 A CB -0.623 18.394 19.000 0.028 0.000 0.814 59 A HN -0.227 7.946 8.150 0.039 0.000 0.446 60 R N -1.637 118.882 120.500 0.033 0.000 2.189 60 R HA -0.076 nan 4.340 nan 0.000 0.223 60 R C -0.186 176.135 176.300 0.035 0.000 1.092 60 R CA -0.642 55.478 56.100 0.033 0.000 0.989 60 R CB 0.385 30.708 30.300 0.037 0.000 0.876 60 R HN -0.208 8.017 8.270 0.036 0.066 0.457 61 G N -0.986 107.836 108.800 0.037 0.000 2.799 61 G HA2 -0.359 nan 3.960 nan 0.000 0.271 61 G HA3 -0.359 nan 3.960 nan 0.000 0.271 61 G C -1.862 173.067 174.900 0.048 0.000 1.067 61 G CA -0.111 45.010 45.100 0.035 0.000 1.251 61 G HN -0.429 7.727 8.290 0.038 0.157 0.560 62 I N 0.132 120.734 120.570 0.053 0.000 2.571 62 I HA 0.098 nan 4.170 nan 0.000 0.289 62 I C -1.716 174.437 176.117 0.060 0.000 1.115 62 I CA -1.424 59.915 61.300 0.065 0.000 1.045 62 I CB 3.949 41.985 38.000 0.060 0.000 1.238 62 I HN -0.451 7.788 8.210 0.048 0.000 0.424 63 N N 8.531 127.269 118.700 0.063 0.000 2.498 63 N HA -0.022 nan 4.740 nan 0.000 0.277 63 N C -1.799 173.745 175.510 0.055 0.000 1.208 63 N CA 0.102 53.184 53.050 0.054 0.000 1.029 63 N CB -0.357 38.160 38.487 0.049 0.000 1.403 63 N HN 0.083 8.415 8.380 0.079 0.095 0.500 64 V N 4.001 123.955 119.914 0.067 0.000 2.509 64 V HA 0.425 nan 4.120 nan 0.000 0.284 64 V C -1.541 174.619 176.094 0.111 0.000 1.047 64 V CA -1.366 60.983 62.300 0.082 0.000 0.952 64 V CB 1.579 33.473 31.823 0.118 0.000 0.988 64 V HN -0.293 7.919 8.190 0.070 0.019 0.469 65 R N 4.610 125.171 120.500 0.102 0.000 2.514 65 R HA 0.398 nan 4.340 nan 0.000 0.296 65 R C -1.014 175.384 176.300 0.164 0.000 1.012 65 R CA -3.155 53.024 56.100 0.131 0.000 0.897 65 R CB 2.439 32.773 30.300 0.058 0.000 1.184 65 R HN 0.641 8.938 8.270 0.047 0.000 0.440 66 F N 4.171 124.107 119.950 -0.022 0.000 2.467 66 F HA 0.129 nan 4.527 nan 0.000 0.362 66 F C 0.099 175.894 175.800 -0.008 0.000 1.090 66 F CA -0.373 57.609 58.000 -0.030 0.000 1.202 66 F CB 0.610 39.567 39.000 -0.071 0.000 1.113 66 F HN 0.793 9.397 8.300 0.506 0.000 0.541 67 G N 3.696 112.585 108.800 0.147 0.000 2.922 67 G HA2 0.221 nan 3.960 nan 0.000 0.335 67 G HA3 0.221 nan 3.960 nan 0.000 0.335 67 G C -1.286 173.697 174.900 0.140 0.000 1.016 67 G CA -0.868 44.329 45.100 0.161 0.000 1.306 67 G HN 0.715 8.938 8.290 0.069 0.108 0.465 68 I N 6.090 126.725 120.570 0.108 0.000 2.227 68 I HA -0.095 nan 4.170 nan 0.000 0.297 68 I C -0.664 175.508 176.117 0.093 0.000 1.173 68 I CA -1.207 60.140 61.300 0.078 0.000 1.356 68 I CB -1.257 36.751 38.000 0.013 0.000 1.485 68 I HN 0.532 8.685 8.210 0.085 0.108 0.604 69 H N 10.082 129.172 119.070 0.033 0.000 2.955 69 H HA 0.074 nan 4.556 nan 0.000 0.290 69 H C -1.355 173.980 175.328 0.011 0.000 1.047 69 H CA -0.298 55.765 56.048 0.026 0.000 1.484 69 H CB 0.577 30.358 29.762 0.032 0.000 1.501 69 H HN -0.306 8.077 8.280 0.216 0.026 0.521 70 P HA -0.196 nan 4.420 nan 0.000 0.213 70 P C -0.948 176.318 177.300 -0.056 0.000 1.170 70 P CA 1.365 64.405 63.100 -0.101 0.000 0.902 70 P CB 0.195 31.817 31.700 -0.130 0.000 0.789 71 V N -4.658 115.190 119.914 -0.111 0.000 2.393 71 V HA 0.157 nan 4.120 nan 0.000 0.257 71 V C -1.750 174.391 176.094 0.079 0.000 1.040 71 V CA -1.221 61.063 62.300 -0.026 0.000 1.097 71 V CB -2.452 29.353 31.823 -0.030 0.000 1.101 71 V HN -0.088 7.962 8.190 -0.232 0.000 0.479 72 A N 5.948 128.775 122.820 0.011 0.000 2.541 72 A HA 0.389 nan 4.320 nan 0.000 0.285 72 A C -0.379 177.176 177.584 -0.049 0.000 1.058 72 A CA 0.235 52.268 52.037 -0.007 0.000 0.886 72 A CB 1.305 20.345 19.000 0.067 0.000 1.411 72 A HN -0.108 8.019 8.150 -0.005 0.021 0.403 73 G N 5.202 113.890 108.800 -0.186 0.000 3.729 73 G HA2 -0.428 nan 3.960 nan 0.000 0.327 73 G HA3 -0.428 nan 3.960 nan 0.000 0.327 73 G C -0.195 174.630 174.900 -0.124 0.000 1.293 73 G CA 1.323 46.294 45.100 -0.214 0.000 1.011 73 G HN 0.604 8.691 8.290 -0.339 0.000 0.673 74 R N 3.410 123.920 120.500 0.016 0.000 2.473 74 R HA 0.423 nan 4.340 nan 0.000 0.303 74 R C -1.180 175.249 176.300 0.215 0.000 1.002 74 R CA -1.652 54.512 56.100 0.107 0.000 0.884 74 R CB 1.072 31.486 30.300 0.190 0.000 1.173 74 R HN -0.084 8.199 8.270 0.067 0.028 0.464 75 L N 1.040 122.325 121.223 0.104 0.000 0.609 75 L HA -0.296 nan 4.340 nan 0.000 0.356 75 L C -2.049 174.864 176.870 0.072 0.000 1.005 75 L CA 0.032 54.905 54.840 0.054 0.000 1.222 75 L CB -0.477 41.544 42.059 -0.063 0.000 0.046 75 L HN 0.556 8.821 8.230 0.058 0.000 0.101 76 P HA -0.097 nan 4.420 nan 0.000 0.275 76 P C 0.563 177.891 177.300 0.046 0.000 1.228 76 P CA -0.037 63.076 63.100 0.022 0.000 0.786 76 P CB 0.946 32.644 31.700 -0.003 0.000 0.927 77 G N 2.355 111.182 108.800 0.045 0.000 3.274 77 G HA2 -0.386 nan 3.960 nan 0.000 0.313 77 G HA3 -0.386 nan 3.960 nan 0.000 0.313 77 G C 0.295 175.271 174.900 0.126 0.000 1.295 77 G CA 0.431 45.569 45.100 0.064 0.000 1.004 77 G HN 0.321 8.623 8.290 0.020 0.000 0.614 78 H N 2.289 121.366 119.070 0.012 0.000 1.455 78 H HA -0.506 nan 4.556 nan 0.000 0.090 78 H C 1.458 176.790 175.328 0.007 0.000 0.566 78 H CA 2.531 58.589 56.048 0.015 0.000 1.901 78 H CB -0.546 29.228 29.762 0.020 0.000 2.257 78 H HN -0.134 8.230 8.280 0.139 0.000 0.961 79 M N -2.117 117.482 119.600 -0.001 0.000 2.279 79 M HA -0.294 nan 4.480 nan 0.000 0.264 79 M C 1.741 178.011 176.300 -0.049 0.000 1.062 79 M CA 2.560 57.807 55.300 -0.088 0.000 1.099 79 M CB -1.445 31.099 32.600 -0.092 0.000 1.394 79 M HN 0.003 8.309 8.290 0.056 0.017 0.426 80 N N 0.712 119.403 118.700 -0.016 0.000 2.025 80 N HA -0.313 nan 4.740 nan 0.000 0.194 80 N C 1.984 177.516 175.510 0.036 0.000 1.044 80 N CA 3.837 56.857 53.050 -0.051 0.000 0.851 80 N CB 0.346 38.824 38.487 -0.014 0.000 1.036 80 N HN -0.151 8.096 8.380 0.019 0.145 0.422 81 V N 0.914 120.890 119.914 0.104 0.000 2.453 81 V HA -0.271 nan 4.120 nan 0.000 0.247 81 V C 2.119 178.261 176.094 0.081 0.000 1.048 81 V CA 3.090 65.471 62.300 0.135 0.000 1.049 81 V CB -0.454 31.439 31.823 0.115 0.000 0.672 81 V HN -0.658 7.592 8.190 0.100 0.000 0.457 82 L N -1.463 119.779 121.223 0.032 0.000 2.137 82 L HA -0.451 nan 4.340 nan 0.000 0.213 82 L C 2.184 178.997 176.870 -0.095 0.000 1.085 82 L CA 3.288 58.096 54.840 -0.053 0.000 0.760 82 L CB -1.033 40.946 42.059 -0.134 0.000 0.893 82 L HN 0.205 8.468 8.230 0.055 0.000 0.434 83 L N -2.501 118.678 121.223 -0.073 0.000 2.156 83 L HA -0.227 nan 4.340 nan 0.000 0.208 83 L C 1.559 178.433 176.870 0.006 0.000 1.095 83 L CA 2.398 57.178 54.840 -0.100 0.000 0.770 83 L CB -1.497 40.430 42.059 -0.221 0.000 0.914 83 L HN -0.172 7.907 8.230 -0.060 0.116 0.439 84 A N -1.463 121.434 122.820 0.129 0.000 1.969 84 A HA -0.291 nan 4.320 nan 0.000 0.218 84 A C 1.837 179.475 177.584 0.091 0.000 1.169 84 A CA 2.831 54.960 52.037 0.154 0.000 0.635 84 A CB -0.917 18.178 19.000 0.158 0.000 0.810 84 A HN -0.047 8.111 8.150 0.151 0.083 0.445 85 E N -0.914 119.339 120.200 0.089 0.000 2.031 85 E HA -0.201 nan 4.350 nan 0.000 0.193 85 E C 2.100 178.828 176.600 0.213 0.000 0.994 85 E CA 1.483 57.971 56.400 0.147 0.000 0.800 85 E CB -0.139 29.657 29.700 0.161 0.000 0.752 85 E HN -0.096 8.310 8.360 0.076 0.000 0.447 86 A N -2.715 120.170 122.820 0.109 0.000 2.125 86 A HA -0.187 nan 4.320 nan 0.000 0.219 86 A C -0.441 177.212 177.584 0.115 0.000 1.156 86 A CA 0.742 52.873 52.037 0.158 0.000 0.671 86 A CB 0.364 19.353 19.000 -0.019 0.000 0.794 86 A HN -0.377 7.764 8.150 -0.016 0.000 0.459 87 K N -5.921 114.523 120.400 0.074 0.000 3.585 87 K HA -0.290 nan 4.320 nan 0.000 0.275 87 K C -1.415 175.193 176.600 0.014 0.000 1.026 87 K CA 0.480 56.796 56.287 0.048 0.000 0.800 87 K CB -2.347 30.182 32.500 0.048 0.000 1.401 87 K HN -0.385 7.717 8.250 0.074 0.193 0.453 88 V N 1.360 121.257 119.914 -0.029 0.000 2.394 88 V HA 0.324 nan 4.120 nan 0.000 0.282 88 V C -1.723 174.329 176.094 -0.069 0.000 1.031 88 V CA -2.834 59.387 62.300 -0.131 0.000 0.881 88 V CB 0.694 32.297 31.823 -0.367 0.000 0.982 88 V HN -0.172 8.014 8.190 -0.007 0.000 0.451 89 P HA 0.038 nan 4.420 nan 0.000 0.263 89 P C -0.006 177.323 177.300 0.047 0.000 1.195 89 P CA -0.221 62.895 63.100 0.027 0.000 0.762 89 P CB 1.007 32.710 31.700 0.004 0.000 0.799 90 Y N 2.245 122.485 120.300 -0.101 0.000 2.556 90 Y HA -0.370 nan 4.550 nan 0.000 0.290 90 Y C 0.610 176.473 175.900 -0.062 0.000 1.149 90 Y CA 1.438 59.486 58.100 -0.086 0.000 1.329 90 Y CB -0.657 37.767 38.460 -0.059 0.000 0.975 90 Y HN 0.334 8.867 8.280 0.420 0.000 0.561 91 D N -1.473 118.970 120.400 0.071 0.000 2.097 91 D HA -0.149 nan 4.640 nan 0.000 0.195 91 D C 0.794 177.097 176.300 0.004 0.000 0.989 91 D CA 1.948 55.968 54.000 0.032 0.000 0.827 91 D CB -0.031 40.785 40.800 0.027 0.000 0.966 91 D HN -0.007 8.378 8.370 0.085 0.036 0.456 92 I N -7.657 112.902 120.570 -0.019 0.000 3.251 92 I HA 0.114 nan 4.170 nan 0.000 0.277 92 I C -0.408 175.691 176.117 -0.029 0.000 1.268 92 I CA 0.981 62.285 61.300 0.007 0.000 1.449 92 I CB 0.987 39.019 38.000 0.053 0.000 1.083 92 I HN -0.775 7.417 8.210 -0.030 0.000 0.464 93 V N 2.341 122.149 119.914 -0.177 0.000 2.381 93 V HA -0.007 nan 4.120 nan 0.000 0.257 93 V C -0.635 175.383 176.094 -0.127 0.000 1.057 93 V CA 0.747 62.896 62.300 -0.251 0.000 1.013 93 V CB -1.865 29.601 31.823 -0.596 0.000 1.069 93 V HN -0.699 7.234 8.190 -0.178 0.151 0.484 94 L N 10.012 131.219 121.223 -0.025 0.000 2.272 94 L HA 0.276 nan 4.340 nan 0.000 0.284 94 L C -1.132 175.732 176.870 -0.009 0.000 1.045 94 L CA -1.082 53.748 54.840 -0.017 0.000 0.842 94 L CB 0.928 42.986 42.059 -0.002 0.000 1.224 94 L HN 0.299 8.557 8.230 0.046 0.000 0.430 95 E N 5.127 125.307 120.200 -0.034 0.000 2.152 95 E HA 0.123 nan 4.350 nan 0.000 0.285 95 E C -0.481 176.115 176.600 -0.007 0.000 1.043 95 E CA -0.120 56.264 56.400 -0.026 0.000 0.839 95 E CB -0.304 29.370 29.700 -0.042 0.000 1.069 95 E HN 0.249 8.583 8.360 -0.044 0.000 0.399 96 M N 3.035 122.645 119.600 0.017 0.000 2.480 96 M HA -0.445 nan 4.480 nan 0.000 0.192 96 M C -1.415 174.906 176.300 0.036 0.000 0.489 96 M CA 0.885 56.207 55.300 0.037 0.000 0.472 96 M CB -0.655 31.913 32.600 -0.054 0.000 1.682 96 M HN 0.182 8.367 8.290 0.035 0.126 0.796 97 D N -0.842 119.568 120.400 0.016 0.000 2.348 97 D HA 0.004 nan 4.640 nan 0.000 0.253 97 D C -0.157 176.115 176.300 -0.047 0.000 1.161 97 D CA -0.184 53.802 54.000 -0.022 0.000 0.876 97 D CB 0.753 41.526 40.800 -0.044 0.000 1.160 97 D HN -0.495 7.843 8.370 0.021 0.044 0.459 98 E N 5.798 125.964 120.200 -0.057 0.000 1.892 98 E HA 0.031 nan 4.350 nan 0.000 0.271 98 E C -0.127 176.321 176.600 -0.253 0.000 1.146 98 E CA -0.887 55.461 56.400 -0.087 0.000 1.096 98 E CB -0.206 29.485 29.700 -0.014 0.000 1.155 98 E HN 0.307 8.642 8.360 -0.042 0.000 0.458 99 I N 6.680 126.952 120.570 -0.497 0.000 2.571 99 I HA -0.062 nan 4.170 nan 0.000 0.282 99 I C -1.347 174.176 176.117 -0.988 0.000 1.085 99 I CA -2.622 58.311 61.300 -0.612 0.000 1.677 99 I CB -0.940 36.767 38.000 -0.487 0.000 1.460 99 I HN -0.124 7.750 8.210 -0.519 0.024 0.693 100 N N 4.792 123.149 118.700 -0.572 0.000 2.216 100 N HA -0.330 nan 4.740 nan 0.000 0.183 100 N C 1.226 176.642 175.510 -0.156 0.000 1.017 100 N CA 3.845 56.707 53.050 -0.314 0.000 0.861 100 N CB 0.081 38.513 38.487 -0.092 0.000 0.986 100 N HN -0.141 7.974 8.380 -0.354 0.053 0.428 101 D N -0.705 119.600 120.400 -0.158 0.000 2.144 101 D HA -0.171 nan 4.640 nan 0.000 0.200 101 D C 1.531 177.786 176.300 -0.075 0.000 0.978 101 D CA 3.668 57.616 54.000 -0.087 0.000 0.833 101 D CB -0.217 40.537 40.800 -0.078 0.000 0.961 101 D HN 0.383 8.640 8.370 -0.188 0.000 0.470 102 D N -0.783 119.536 120.400 -0.134 0.000 2.219 102 D HA -0.216 nan 4.640 nan 0.000 0.205 102 D C 2.262 178.562 176.300 0.001 0.000 0.970 102 D CA 3.311 57.261 54.000 -0.083 0.000 0.851 102 D CB -0.266 40.467 40.800 -0.112 0.000 0.943 102 D HN 0.085 8.331 8.370 -0.207 0.000 0.488 103 F N -0.093 119.824 119.950 -0.055 0.000 2.069 103 F HA -0.387 nan 4.527 nan 0.000 0.298 103 F C 1.435 177.193 175.800 -0.070 0.000 1.113 103 F CA 1.929 59.884 58.000 -0.074 0.000 1.214 103 F CB -0.793 38.137 39.000 -0.118 0.000 0.978 103 F HN -0.126 7.903 8.300 -0.264 0.112 0.474 104 A N -2.156 120.740 122.820 0.126 0.000 1.883 104 A HA -0.362 nan 4.320 nan 0.000 0.217 104 A C 1.327 178.936 177.584 0.042 0.000 1.186 104 A CA 2.690 54.757 52.037 0.049 0.000 0.624 104 A CB -0.576 18.436 19.000 0.020 0.000 0.822 104 A HN -0.425 7.794 8.150 0.115 0.000 0.444 105 D N -3.628 116.797 120.400 0.042 0.000 2.219 105 D HA -0.102 nan 4.640 nan 0.000 0.205 105 D C 0.652 176.983 176.300 0.052 0.000 0.970 105 D CA 1.519 55.545 54.000 0.044 0.000 0.851 105 D CB 0.648 41.469 40.800 0.034 0.000 0.943 105 D HN -0.541 7.849 8.370 0.035 0.000 0.488 106 T N 2.208 116.798 114.554 0.060 0.000 2.928 106 T HA -0.088 nan 4.350 nan 0.000 0.305 106 T C -0.682 174.027 174.700 0.016 0.000 1.035 106 T CA 2.019 64.148 62.100 0.048 0.000 1.145 106 T CB 0.492 69.407 68.868 0.077 0.000 0.963 106 T HN -0.391 7.757 8.240 0.077 0.138 0.545 107 D N 6.537 126.926 120.400 -0.018 0.000 2.230 107 D HA 0.048 nan 4.640 nan 0.000 0.274 107 D C 0.447 176.729 176.300 -0.030 0.000 1.222 107 D CA 1.569 55.541 54.000 -0.046 0.000 0.943 107 D CB 0.972 41.703 40.800 -0.114 0.000 0.920 107 D HN -0.208 8.151 8.370 -0.019 0.000 0.300 108 T N 3.685 118.218 114.554 -0.034 0.000 2.933 108 T HA -0.092 nan 4.350 nan 0.000 0.263 108 T C 0.075 174.770 174.700 -0.008 0.000 0.925 108 T CA 0.907 62.998 62.100 -0.016 0.000 1.156 108 T CB -1.049 67.811 68.868 -0.013 0.000 0.916 108 T HN -0.482 7.727 8.240 -0.052 0.000 0.601 109 V N 8.587 128.497 119.914 -0.007 0.000 2.421 109 V HA -0.070 nan 4.120 nan 0.000 0.271 109 V C -0.733 175.363 176.094 0.003 0.000 1.031 109 V CA -0.124 62.164 62.300 -0.020 0.000 1.032 109 V CB -0.681 31.116 31.823 -0.043 0.000 1.009 109 V HN 0.792 8.977 8.190 -0.008 0.000 0.477 110 L N 8.313 129.522 121.223 -0.024 0.000 2.334 110 L HA 0.217 nan 4.340 nan 0.000 0.286 110 L C -0.828 175.980 176.870 -0.104 0.000 1.108 110 L CA -0.453 54.403 54.840 0.027 0.000 0.875 110 L CB -0.637 41.373 42.059 -0.082 0.000 1.246 110 L HN 0.561 8.743 8.230 -0.080 0.000 0.439 111 V N 7.065 126.996 119.914 0.029 0.000 2.276 111 V HA 0.019 nan 4.120 nan 0.000 0.249 111 V C -0.292 175.747 176.094 -0.092 0.000 1.160 111 V CA -0.456 61.825 62.300 -0.032 0.000 1.042 111 V CB -1.212 30.624 31.823 0.022 0.000 1.224 111 V HN 0.524 8.827 8.190 0.188 0.000 0.496 112 I N 7.657 128.022 120.570 -0.342 0.000 2.501 112 I HA -0.119 nan 4.170 nan 0.000 0.305 112 I C 0.762 176.759 176.117 -0.201 0.000 1.197 112 I CA -1.470 59.506 61.300 -0.540 0.000 1.793 112 I CB -3.430 34.233 38.000 -0.562 0.000 1.521 112 I HN -0.251 7.778 8.210 -0.302 0.000 0.843 113 G N 6.519 115.296 108.800 -0.039 0.000 2.728 113 G HA2 -0.412 nan 3.960 nan 0.000 0.269 113 G HA3 -0.412 nan 3.960 nan 0.000 0.269 113 G C -0.056 174.882 174.900 0.062 0.000 1.334 113 G CA -0.124 44.993 45.100 0.028 0.000 0.974 113 G HN 0.118 8.419 8.290 0.060 0.026 0.550 114 A N 1.740 124.606 122.820 0.076 0.000 2.985 114 A HA -0.546 nan 4.320 nan 0.000 0.276 114 A C 1.265 178.885 177.584 0.060 0.000 1.270 114 A CA 1.290 53.361 52.037 0.057 0.000 0.982 114 A CB -1.584 17.419 19.000 0.004 0.000 0.977 114 A HN 0.373 8.588 8.150 0.109 0.000 0.682 115 N N -2.299 116.468 118.700 0.112 0.000 2.094 115 N HA -0.357 nan 4.740 nan 0.000 0.191 115 N C 1.118 176.672 175.510 0.073 0.000 1.023 115 N CA 3.006 56.142 53.050 0.144 0.000 0.857 115 N CB -0.862 37.827 38.487 0.336 0.000 1.013 115 N HN 0.369 8.756 8.380 0.132 0.072 0.426 116 D N -0.151 120.291 120.400 0.069 0.000 2.234 116 D HA -0.040 nan 4.640 nan 0.000 0.205 116 D C 1.604 177.885 176.300 -0.033 0.000 0.962 116 D CA 2.920 56.929 54.000 0.016 0.000 0.855 116 D CB -0.135 40.691 40.800 0.044 0.000 0.951 116 D HN 0.127 8.562 8.370 0.108 0.000 0.500 117 T N 1.823 116.352 114.554 -0.041 0.000 3.072 117 T HA -0.026 nan 4.350 nan 0.000 0.266 117 T C 0.551 175.174 174.700 -0.127 0.000 1.127 117 T CA 3.097 65.139 62.100 -0.097 0.000 1.107 117 T CB 0.042 68.878 68.868 -0.053 0.000 0.910 117 T HN -0.211 8.021 8.240 -0.013 0.000 0.513 118 V N -6.571 113.313 119.914 -0.051 0.000 3.159 118 V HA 0.400 nan 4.120 nan 0.000 0.333 118 V C -1.132 175.018 176.094 0.095 0.000 1.424 118 V CA -2.013 60.291 62.300 0.005 0.000 1.125 118 V CB -0.834 30.970 31.823 -0.032 0.000 1.075 118 V HN -0.855 7.166 8.190 -0.026 0.153 0.482 119 N N 2.858 121.554 118.700 -0.007 0.000 2.405 119 N HA 0.364 nan 4.740 nan 0.000 0.260 119 N C 0.050 175.443 175.510 -0.195 0.000 1.152 119 N CA -3.122 49.856 53.050 -0.119 0.000 0.948 119 N CB 1.065 39.481 38.487 -0.117 0.000 1.111 119 N HN -0.559 7.632 8.380 -0.024 0.174 0.485 120 P HA -0.217 nan 4.420 nan 0.000 0.216 120 P C 0.188 177.285 177.300 -0.339 0.000 1.150 120 P CA 2.147 64.808 63.100 -0.732 0.000 0.837 120 P CB 0.237 31.132 31.700 -1.342 0.000 0.786 121 A N -3.789 118.862 122.820 -0.282 0.000 2.248 121 A HA -0.090 nan 4.320 nan 0.000 0.210 121 A C 1.673 179.198 177.584 -0.099 0.000 1.174 121 A CA 1.459 53.394 52.037 -0.171 0.000 0.750 121 A CB -1.462 17.441 19.000 -0.161 0.000 0.780 121 A HN -0.168 7.982 8.150 -0.324 -0.194 0.478 122 A N -1.871 120.899 122.820 -0.083 0.000 1.997 122 A HA -0.075 nan 4.320 nan 0.000 0.212 122 A C 0.594 178.174 177.584 -0.006 0.000 1.178 122 A CA 2.707 54.726 52.037 -0.030 0.000 0.698 122 A CB 0.624 19.614 19.000 -0.017 0.000 0.842 122 A HN -0.186 7.827 8.150 -0.111 0.071 0.458 123 Q N -3.521 116.279 119.800 0.000 0.000 2.619 123 Q HA 0.001 nan 4.340 nan 0.000 0.230 123 Q C 1.516 177.529 176.000 0.022 0.000 0.871 123 Q CA 1.383 57.205 55.803 0.032 0.000 0.934 123 Q CB 0.903 29.687 28.738 0.076 0.000 1.183 123 Q HN -0.365 7.891 8.270 -0.023 0.000 0.631 124 D N 1.718 122.122 120.400 0.007 0.000 2.084 124 D HA -0.154 nan 4.640 nan 0.000 0.194 124 D C 0.105 176.389 176.300 -0.027 0.000 0.990 124 D CA 2.058 56.057 54.000 -0.000 0.000 0.826 124 D CB 0.611 41.382 40.800 -0.048 0.000 0.971 124 D HN -0.206 8.152 8.370 -0.019 0.000 0.453 125 D N -0.920 119.444 120.400 -0.060 0.000 2.198 125 D HA 0.328 nan 4.640 nan 0.000 0.245 125 D C -1.610 174.671 176.300 -0.031 0.000 1.079 125 D CA -2.013 51.958 54.000 -0.047 0.000 0.854 125 D CB 0.415 41.175 40.800 -0.067 0.000 1.148 125 D HN -0.646 7.667 8.370 -0.094 0.000 0.456 126 P HA 0.083 nan 4.420 nan 0.000 0.237 126 P C -1.548 175.747 177.300 -0.007 0.000 1.723 126 P CA 0.181 63.278 63.100 -0.005 0.000 0.882 126 P CB -0.501 31.200 31.700 0.001 0.000 1.810 127 K N -1.358 119.031 120.400 -0.017 0.000 2.350 127 K HA 0.013 nan 4.320 nan 0.000 0.196 127 K C 0.284 176.879 176.600 -0.009 0.000 1.084 127 K CA 0.480 56.757 56.287 -0.017 0.000 0.967 127 K CB 1.244 33.725 32.500 -0.031 0.000 0.950 127 K HN -0.017 8.186 8.250 -0.025 0.032 0.512 128 S N 2.222 117.916 115.700 -0.010 0.000 2.565 128 S HA 0.255 nan 4.470 nan 0.000 0.276 128 S C -1.660 172.957 174.600 0.028 0.000 1.326 128 S CA -1.294 56.910 58.200 0.007 0.000 1.045 128 S CB -0.234 62.967 63.200 0.003 0.000 0.918 128 S HN -0.534 7.765 8.310 -0.017 0.000 0.505 129 P HA -0.166 nan 4.420 nan 0.000 0.218 129 P C 0.133 177.477 177.300 0.074 0.000 1.154 129 P CA 1.747 64.879 63.100 0.053 0.000 0.872 129 P CB 0.066 31.800 31.700 0.057 0.000 0.790 130 I N -5.265 115.365 120.570 0.100 0.000 2.710 130 I HA 0.009 nan 4.170 nan 0.000 0.307 130 I C -1.580 174.564 176.117 0.046 0.000 1.175 130 I CA -1.208 60.140 61.300 0.081 0.000 2.125 130 I CB -1.875 36.166 38.000 0.069 0.000 1.576 130 I HN -0.382 7.901 8.210 0.122 0.000 0.995 131 A N 5.134 127.979 122.820 0.042 0.000 2.515 131 A HA -0.134 nan 4.320 nan 0.000 0.263 131 A C 0.710 178.312 177.584 0.030 0.000 1.096 131 A CA 0.346 52.401 52.037 0.029 0.000 0.769 131 A CB -0.437 18.579 19.000 0.027 0.000 1.040 131 A HN 0.067 8.213 8.150 0.047 0.032 0.505 132 G N 4.031 112.847 108.800 0.027 0.000 2.333 132 G HA2 -0.452 nan 3.960 nan 0.000 0.296 132 G HA3 -0.452 nan 3.960 nan 0.000 0.296 132 G C -0.849 174.076 174.900 0.042 0.000 1.059 132 G CA 0.105 45.225 45.100 0.033 0.000 1.050 132 G HN 0.103 8.405 8.290 0.021 0.000 0.508 133 M N 1.789 121.412 119.600 0.038 0.000 2.184 133 M HA 0.239 nan 4.480 nan 0.000 0.351 133 M C -1.949 174.383 176.300 0.053 0.000 1.395 133 M CA -4.088 51.240 55.300 0.046 0.000 1.117 133 M CB 0.568 33.182 32.600 0.023 0.000 1.708 133 M HN -0.522 7.785 8.290 0.028 0.000 0.468 134 P HA 0.063 nan 4.420 nan 0.000 0.256 134 P C -1.506 175.774 177.300 -0.035 0.000 1.688 134 P CA -0.507 62.647 63.100 0.089 0.000 1.162 134 P CB -1.728 30.073 31.700 0.167 0.000 1.870 135 V N -3.312 116.582 119.914 -0.033 0.000 2.834 135 V HA 0.328 nan 4.120 nan 0.000 0.301 135 V C -0.284 175.747 176.094 -0.105 0.000 1.066 135 V CA -2.460 59.774 62.300 -0.110 0.000 1.052 135 V CB 0.934 32.790 31.823 0.055 0.000 1.021 135 V HN -0.199 8.282 8.190 0.051 -0.260 0.480 136 L N 1.751 122.855 121.223 -0.199 0.000 2.485 136 L HA 0.019 nan 4.340 nan 0.000 0.279 136 L C 0.315 176.922 176.870 -0.439 0.000 1.124 136 L CA 0.047 54.760 54.840 -0.212 0.000 0.888 136 L CB -0.399 41.517 42.059 -0.238 0.000 1.217 136 L HN 0.221 8.308 8.230 -0.238 0.000 0.464 137 E N 6.334 126.270 120.200 -0.439 0.000 1.774 137 E HA -0.174 nan 4.350 nan 0.000 0.265 137 E C -1.068 174.975 176.600 -0.928 0.000 1.207 137 E CA 1.133 56.950 56.400 -0.972 0.000 1.054 137 E CB -0.847 28.435 29.700 -0.698 0.000 1.074 137 E HN 0.453 8.734 8.360 -0.132 0.000 0.433 138 V N 2.124 121.507 119.914 -0.886 0.000 3.528 138 V HA 0.156 nan 4.120 nan 0.000 0.294 138 V C -1.199 174.733 176.094 -0.270 0.000 1.404 138 V CA -0.878 61.051 62.300 -0.617 0.000 1.065 138 V CB 0.996 32.336 31.823 -0.805 0.000 0.904 138 V HN 0.182 7.891 8.190 -0.728 0.045 0.435 139 W N -0.937 120.286 121.300 -0.129 0.000 2.209 139 W HA -0.194 nan 4.660 nan 0.000 0.344 139 W C -0.494 176.001 176.519 -0.041 0.000 1.285 139 W CA -1.016 56.284 57.345 -0.075 0.000 1.267 139 W CB -0.205 29.218 29.460 -0.062 0.000 1.167 139 W HN -0.625 7.245 8.180 -0.516 0.000 0.574 140 K N -0.774 119.738 120.400 0.186 0.000 3.213 140 K HA -0.572 nan 4.320 nan 0.000 0.266 140 K C -0.850 175.764 176.600 0.023 0.000 0.911 140 K CA 0.241 56.580 56.287 0.088 0.000 0.684 140 K CB -2.963 29.598 32.500 0.101 0.000 1.402 140 K HN 0.341 8.722 8.250 0.219 0.000 0.465 141 A N -0.017 122.803 122.820 -0.001 0.000 2.398 141 A HA 0.013 nan 4.320 nan 0.000 0.264 141 A C 0.137 177.724 177.584 0.005 0.000 1.564 141 A CA 0.227 52.260 52.037 -0.006 0.000 0.828 141 A CB 1.042 20.030 19.000 -0.020 0.000 1.444 141 A HN -0.318 7.795 8.150 -0.002 0.036 0.565 142 Q N -1.838 117.963 119.800 0.002 0.000 2.212 142 Q HA 0.000 nan 4.340 nan 0.000 0.199 142 Q C -0.347 175.645 176.000 -0.013 0.000 0.950 142 Q CA 0.787 56.586 55.803 -0.007 0.000 0.863 142 Q CB 1.198 29.926 28.738 -0.016 0.000 0.944 142 Q HN -0.124 8.150 8.270 0.006 0.000 0.465 143 N N -3.599 115.093 118.700 -0.013 0.000 2.431 143 N HA 0.126 nan 4.740 nan 0.000 0.275 143 N C -2.548 172.959 175.510 -0.005 0.000 1.091 143 N CA 0.524 53.567 53.050 -0.011 0.000 0.922 143 N CB 3.601 42.076 38.487 -0.020 0.000 1.666 143 N HN -0.698 7.675 8.380 -0.012 0.000 0.484 144 V N 5.283 125.201 119.914 0.006 0.000 2.443 144 V HA 0.376 nan 4.120 nan 0.000 0.272 144 V C -1.812 174.296 176.094 0.024 0.000 1.002 144 V CA -0.757 61.548 62.300 0.007 0.000 0.840 144 V CB 1.208 33.033 31.823 0.004 0.000 1.042 144 V HN 0.727 8.805 8.190 0.012 0.118 0.446 145 I N 8.766 129.356 120.570 0.034 0.000 2.281 145 I HA 0.337 nan 4.170 nan 0.000 0.293 145 I C -1.861 174.305 176.117 0.081 0.000 1.085 145 I CA -1.669 59.636 61.300 0.008 0.000 1.257 145 I CB 1.463 39.444 38.000 -0.033 0.000 1.430 145 I HN 0.452 8.689 8.210 0.045 0.000 0.489 146 V N 11.109 131.029 119.914 0.011 0.000 2.353 146 V HA 0.169 nan 4.120 nan 0.000 0.264 146 V C -0.081 176.038 176.094 0.040 0.000 1.049 146 V CA -1.038 61.302 62.300 0.067 0.000 0.896 146 V CB -1.056 30.783 31.823 0.027 0.000 1.025 146 V HN 0.798 8.846 8.190 -0.060 0.106 0.475 147 F N 10.022 129.904 119.950 -0.113 0.000 2.556 147 F HA -0.096 nan 4.527 nan 0.000 0.344 147 F C -0.655 175.084 175.800 -0.101 0.000 1.255 147 F CA -0.150 57.784 58.000 -0.111 0.000 1.091 147 F CB -1.494 37.454 39.000 -0.086 0.000 1.325 147 F HN 0.470 9.112 8.300 0.570 0.000 0.627 148 K N 1.692 122.080 120.400 -0.020 0.000 2.601 148 K HA 0.236 nan 4.320 nan 0.000 0.249 148 K C -0.498 176.129 176.600 0.045 0.000 0.966 148 K CA -1.270 55.004 56.287 -0.022 0.000 0.827 148 K CB 2.528 34.955 32.500 -0.122 0.000 1.178 148 K HN -0.266 7.901 8.250 -0.138 0.000 0.437 149 R N 1.194 121.743 120.500 0.082 0.000 2.339 149 R HA -0.114 nan 4.340 nan 0.000 0.199 149 R C -0.850 175.527 176.300 0.127 0.000 1.018 149 R CA 1.343 57.526 56.100 0.139 0.000 1.036 149 R CB -0.112 30.217 30.300 0.048 0.000 0.899 149 R HN 0.453 8.753 8.270 0.049 0.000 0.473 150 S N -2.685 113.073 115.700 0.096 0.000 2.565 150 S HA 0.033 nan 4.470 nan 0.000 0.269 150 S C -1.812 172.765 174.600 -0.038 0.000 1.153 150 S CA -1.174 57.010 58.200 -0.027 0.000 0.835 150 S CB 2.793 65.948 63.200 -0.075 0.000 1.122 150 S HN -0.589 7.700 8.310 0.074 0.065 0.462 151 M N 4.207 123.762 119.600 -0.075 0.000 3.254 151 M HA -0.002 nan 4.480 nan 0.000 0.257 151 M C -1.844 174.395 176.300 -0.102 0.000 1.490 151 M CA -0.684 54.486 55.300 -0.215 0.000 1.620 151 M CB -2.040 30.536 32.600 -0.041 0.000 1.157 151 M HN 0.031 8.276 8.290 -0.074 0.000 0.541 152 N N 4.657 123.287 118.700 -0.116 0.000 2.404 152 N HA 0.219 nan 4.740 nan 0.000 0.297 152 N C -1.405 174.155 175.510 0.084 0.000 1.163 152 N CA -0.755 52.297 53.050 0.003 0.000 0.864 152 N CB 1.934 40.426 38.487 0.008 0.000 1.247 152 N HN -0.147 8.059 8.380 -0.213 0.046 0.510 153 T N 2.699 117.321 114.554 0.113 0.000 2.853 153 T HA -0.054 nan 4.350 nan 0.000 0.298 153 T C -0.287 174.498 174.700 0.142 0.000 0.978 153 T CA 1.118 63.305 62.100 0.144 0.000 1.152 153 T CB -0.159 68.763 68.868 0.090 0.000 0.914 153 T HN 0.246 8.535 8.240 0.082 0.000 0.539 154 G N 5.796 114.716 108.800 0.200 0.000 2.832 154 G HA2 0.001 nan 3.960 nan 0.000 0.187 154 G HA3 0.001 nan 3.960 nan 0.000 0.187 154 G C -0.501 174.531 174.900 0.220 0.000 1.817 154 G CA 0.471 45.708 45.100 0.229 0.000 0.896 154 G HN 0.467 8.810 8.290 0.240 0.092 0.453 155 Y N -0.290 120.034 120.300 0.040 0.000 2.510 155 Y HA 0.101 nan 4.550 nan 0.000 0.273 155 Y C -0.865 175.048 175.900 0.022 0.000 1.119 155 Y CA 0.571 58.681 58.100 0.016 0.000 1.286 155 Y CB 1.189 39.651 38.460 0.003 0.000 1.061 155 Y HN -0.266 8.516 8.280 0.419 -0.250 0.542 156 A N -4.604 118.320 122.820 0.173 0.000 1.950 156 A HA 0.261 nan 4.320 nan 0.000 0.132 156 A C -0.783 176.867 177.584 0.111 0.000 1.544 156 A CA 0.290 52.387 52.037 0.100 0.000 2.723 156 A CB 1.122 20.154 19.000 0.052 0.000 2.842 156 A HN -0.441 8.315 8.150 0.201 -0.486 1.249 157 G N -0.555 108.256 108.800 0.017 0.000 2.256 157 G HA2 -0.336 nan 3.960 nan 0.000 0.272 157 G HA3 -0.336 nan 3.960 nan 0.000 0.272 157 G C -1.114 173.658 174.900 -0.213 0.000 1.076 157 G CA 0.220 45.231 45.100 -0.148 0.000 0.882 157 G HN -0.249 8.224 8.290 -0.004 -0.185 0.497 158 V N -2.742 117.094 119.914 -0.130 0.000 2.488 158 V HA 0.070 nan 4.120 nan 0.000 0.277 158 V C -0.245 175.774 176.094 -0.126 0.000 1.046 158 V CA -1.763 60.498 62.300 -0.065 0.000 0.986 158 V CB -0.787 31.024 31.823 -0.019 0.000 0.989 158 V HN -0.602 7.523 8.190 -0.108 0.000 0.475 159 Q N 0.906 120.716 119.800 0.016 0.000 2.375 159 Q HA -0.477 nan 4.340 nan 0.000 0.242 159 Q C -1.416 174.652 176.000 0.114 0.000 0.956 159 Q CA 1.517 57.425 55.803 0.176 0.000 1.163 159 Q CB -1.954 26.828 28.738 0.073 0.000 1.680 159 Q HN 0.461 8.797 8.270 0.109 0.000 0.547 160 N N -1.613 116.905 118.700 -0.303 0.000 2.475 160 N HA 0.103 nan 4.740 nan 0.000 0.267 160 N C -0.279 175.007 175.510 -0.373 0.000 1.169 160 N CA -2.048 50.756 53.050 -0.411 0.000 0.947 160 N CB -0.098 38.043 38.487 -0.576 0.000 1.061 160 N HN -0.162 7.827 8.380 -0.545 0.064 0.466 161 P HA -0.200 nan 4.420 nan 0.000 0.218 161 P C 0.940 178.212 177.300 -0.047 0.000 1.146 161 P CA 2.045 65.168 63.100 0.038 0.000 0.820 161 P CB 0.015 31.724 31.700 0.015 0.000 0.778 162 L N -4.086 117.065 121.223 -0.119 0.000 2.263 162 L HA -0.292 nan 4.340 nan 0.000 0.216 162 L C 1.475 178.384 176.870 0.064 0.000 1.111 162 L CA 2.373 57.203 54.840 -0.018 0.000 0.773 162 L CB -0.639 41.416 42.059 -0.007 0.000 0.906 162 L HN -0.438 7.650 8.230 -0.184 0.031 0.439 163 F N -4.641 115.026 119.950 -0.470 0.000 2.219 163 F HA -0.149 nan 4.527 nan 0.000 0.294 163 F C 1.714 177.295 175.800 -0.365 0.000 1.086 163 F CA 0.966 58.610 58.000 -0.592 0.000 1.330 163 F CB 0.217 38.550 39.000 -1.112 0.000 1.047 163 F HN -0.245 7.783 8.300 -0.386 0.040 0.495 164 F N -3.401 116.715 119.950 0.277 0.000 2.453 164 F HA 0.035 nan 4.527 nan 0.000 0.284 164 F C 0.370 176.289 175.800 0.199 0.000 1.065 164 F CA 0.631 58.768 58.000 0.228 0.000 1.411 164 F CB 1.059 40.144 39.000 0.141 0.000 1.131 164 F HN -0.584 7.488 8.300 -0.175 0.123 0.582 165 K N -0.661 119.898 120.400 0.264 0.000 2.136 165 K HA -0.156 nan 4.320 nan 0.000 0.237 165 K C -0.187 176.368 176.600 -0.075 0.000 1.048 165 K CA 0.153 56.504 56.287 0.107 0.000 0.880 165 K CB 0.806 33.362 32.500 0.093 0.000 1.105 165 K HN -0.275 8.103 8.250 0.213 0.000 0.507 166 E N -0.898 119.231 120.200 -0.119 0.000 2.021 166 E HA -0.181 nan 4.350 nan 0.000 0.189 166 E C 0.922 177.424 176.600 -0.163 0.000 0.980 166 E CA 2.877 59.139 56.400 -0.230 0.000 0.803 166 E CB 0.213 29.837 29.700 -0.127 0.000 0.766 166 E HN 0.406 8.738 8.360 -0.045 0.000 0.449 167 N N -3.730 114.933 118.700 -0.062 0.000 2.173 167 N HA -0.088 nan 4.740 nan 0.000 0.184 167 N C 0.019 175.537 175.510 0.014 0.000 1.025 167 N CA 1.624 54.660 53.050 -0.023 0.000 0.852 167 N CB -0.635 37.847 38.487 -0.008 0.000 0.998 167 N HN -0.019 8.336 8.380 -0.042 0.000 0.427 168 T N -2.273 112.302 114.554 0.036 0.000 2.992 168 T HA 0.163 nan 4.350 nan 0.000 0.299 168 T C -1.774 172.989 174.700 0.105 0.000 1.027 168 T CA -0.749 61.388 62.100 0.062 0.000 1.001 168 T CB -1.579 67.333 68.868 0.072 0.000 1.005 168 T HN -0.471 7.788 8.240 0.032 0.000 0.599 169 H N 5.701 124.732 119.070 -0.064 0.000 2.894 169 H HA 0.398 nan 4.556 nan 0.000 0.367 169 H C -1.608 173.577 175.328 -0.239 0.000 1.144 169 H CA -1.969 54.003 56.048 -0.127 0.000 1.180 169 H CB 4.345 34.032 29.762 -0.125 0.000 1.758 169 H HN 0.678 9.006 8.280 0.079 0.000 0.541 170 M N 4.268 123.521 119.600 -0.578 0.000 2.220 170 M HA -0.134 nan 4.480 nan 0.000 0.343 170 M C -0.892 174.739 176.300 -1.116 0.000 1.470 170 M CA 0.169 54.989 55.300 -0.800 0.000 1.161 170 M CB 0.147 32.197 32.600 -0.918 0.000 1.737 170 M HN -0.027 7.888 8.290 -0.624 0.000 0.464 171 L N 5.836 126.657 121.223 -0.671 0.000 2.485 171 L HA -0.020 nan 4.340 nan 0.000 0.279 171 L C -1.183 175.414 176.870 -0.454 0.000 1.124 171 L CA 0.016 54.505 54.840 -0.586 0.000 0.888 171 L CB 0.324 42.003 42.059 -0.634 0.000 1.217 171 L HN 0.260 8.092 8.230 -0.475 0.113 0.464 172 F N 7.758 127.566 119.950 -0.236 0.000 2.659 172 F HA 0.078 nan 4.527 nan 0.000 0.360 172 F C -0.003 175.712 175.800 -0.143 0.000 1.218 172 F CA -1.238 56.655 58.000 -0.179 0.000 1.317 172 F CB -1.528 37.378 39.000 -0.158 0.000 1.697 172 F HN 0.264 8.395 8.300 -0.281 0.000 0.637 173 G N 0.141 108.944 108.800 0.004 0.000 2.692 173 G HA2 0.010 nan 3.960 nan 0.000 0.291 173 G HA3 0.010 nan 3.960 nan 0.000 0.291 173 G C -3.247 171.665 174.900 0.021 0.000 1.423 173 G CA -0.587 44.504 45.100 -0.015 0.000 0.843 173 G HN -0.408 7.811 8.290 -0.036 0.050 0.486 174 D N -1.759 118.666 120.400 0.041 0.000 2.357 174 D HA 0.034 nan 4.640 nan 0.000 0.242 174 D C 1.116 177.510 176.300 0.158 0.000 1.153 174 D CA -0.363 53.678 54.000 0.067 0.000 0.918 174 D CB 2.352 43.174 40.800 0.036 0.000 1.181 174 D HN -0.104 8.282 8.370 0.026 0.000 0.435 175 A N 4.151 127.053 122.820 0.137 0.000 1.851 175 A HA -0.269 nan 4.320 nan 0.000 0.216 175 A C 1.747 179.386 177.584 0.091 0.000 1.195 175 A CA 3.275 55.390 52.037 0.129 0.000 0.622 175 A CB -0.241 18.716 19.000 -0.071 0.000 0.831 175 A HN 0.389 8.572 8.150 0.055 0.000 0.444 176 K N -1.335 119.088 120.400 0.037 0.000 2.001 176 K HA -0.250 nan 4.320 nan 0.000 0.208 176 K C 2.065 178.710 176.600 0.075 0.000 1.048 176 K CA 2.366 58.678 56.287 0.041 0.000 0.932 176 K CB -0.097 32.420 32.500 0.029 0.000 0.715 176 K HN -0.408 8.072 8.250 0.018 -0.219 0.437 177 A N -1.515 121.346 122.820 0.069 0.000 1.892 177 A HA -0.334 nan 4.320 nan 0.000 0.218 177 A C 2.459 180.085 177.584 0.070 0.000 1.188 177 A CA 3.286 55.357 52.037 0.057 0.000 0.631 177 A CB -0.931 18.091 19.000 0.038 0.000 0.822 177 A HN -0.258 8.231 8.150 0.058 -0.304 0.447 178 S N -1.953 113.811 115.700 0.107 0.000 2.356 178 S HA -0.331 nan 4.470 nan 0.000 0.223 178 S C 2.090 176.792 174.600 0.171 0.000 1.032 178 S CA 4.302 62.558 58.200 0.094 0.000 1.005 178 S CB -0.341 62.866 63.200 0.011 0.000 0.867 178 S HN 0.053 8.444 8.310 0.136 0.000 0.449 179 V N 2.579 122.641 119.914 0.248 0.000 2.343 179 V HA -0.411 nan 4.120 nan 0.000 0.247 179 V C 1.419 177.570 176.094 0.094 0.000 1.051 179 V CA 4.061 66.458 62.300 0.161 0.000 1.036 179 V CB -0.896 30.975 31.823 0.080 0.000 0.654 179 V HN -0.635 7.710 8.190 0.259 0.000 0.451 180 D N -1.006 119.442 120.400 0.079 0.000 2.144 180 D HA -0.301 nan 4.640 nan 0.000 0.199 180 D C 1.674 178.002 176.300 0.047 0.000 0.984 180 D CA 3.761 57.795 54.000 0.058 0.000 0.834 180 D CB 0.168 40.998 40.800 0.050 0.000 0.955 180 D HN 0.146 8.461 8.370 0.089 0.108 0.465 181 A N -0.925 121.921 122.820 0.044 0.000 1.872 181 A HA -0.181 nan 4.320 nan 0.000 0.214 181 A C 2.061 179.664 177.584 0.031 0.000 1.187 181 A CA 2.905 54.960 52.037 0.029 0.000 0.614 181 A CB -0.238 18.771 19.000 0.016 0.000 0.826 181 A HN -0.422 7.758 8.150 0.051 0.000 0.442 182 I N -3.918 116.677 120.570 0.042 0.000 2.454 182 I HA -0.419 nan 4.170 nan 0.000 0.254 182 I C 1.786 177.928 176.117 0.041 0.000 1.156 182 I CA 2.856 64.180 61.300 0.040 0.000 1.433 182 I CB -0.427 37.606 38.000 0.055 0.000 1.082 182 I HN -0.411 7.831 8.210 0.055 0.000 0.432 183 L N 1.570 122.822 121.223 0.047 0.000 2.089 183 L HA -0.458 nan 4.340 nan 0.000 0.213 183 L C 1.055 177.947 176.870 0.035 0.000 1.079 183 L CA 3.970 58.837 54.840 0.044 0.000 0.758 183 L CB -0.186 41.902 42.059 0.048 0.000 0.891 183 L HN 0.317 8.546 8.230 0.053 0.033 0.433 184 K N -2.821 117.597 120.400 0.030 0.000 2.387 184 K HA 0.062 nan 4.320 nan 0.000 0.197 184 K C 1.714 178.326 176.600 0.020 0.000 1.127 184 K CA 0.644 56.945 56.287 0.024 0.000 0.950 184 K CB 0.383 32.896 32.500 0.021 0.000 1.017 184 K HN -0.214 7.922 8.250 0.030 0.133 0.519 185 A N -0.925 121.907 122.820 0.019 0.000 1.841 185 A HA -0.169 nan 4.320 nan 0.000 0.216 185 A C 0.505 178.098 177.584 0.016 0.000 1.199 185 A CA 1.718 53.764 52.037 0.015 0.000 0.621 185 A CB -0.032 18.975 19.000 0.012 0.000 0.835 185 A HN -0.134 8.028 8.150 0.021 0.000 0.445 186 L N 0.000 121.234 121.223 0.019 0.000 2.949 186 L HA 0.000 nan 4.340 nan 0.000 0.249 186 L CA 0.000 54.851 54.840 0.018 0.000 0.813 186 L CB 0.000 42.073 42.059 0.024 0.000 0.961 186 L HN 0.000 8.134 8.230 0.022 0.109 0.502