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 2dgj_1_B DATA FIRST_RESID 4 DATA SEQUENCE GQLQHGIDDE NATKQTQKYR DAEQSKKTAY DQAVAAAKAI LNKQTXXXXD DATA SEQUENCE KAAVDRALQQ VTSTKDALNG DAKLAEAKAA ARQNLGTLNH ITNAQRTALE DATA SEQUENCE GQINQATTVD GVNTVKTNAN TLDGAXNSLQ GAINDKDATL RNQNYLDADE DATA SEQUENCE SKRNAYTQAV TAAEGILNKQ TGGNTSKADV DNALNAVTRA KAALNGAENL DATA SEQUENCE RNAKTSATNT INGLPNLTQL QKDNLKHQVE QAQNVVGVNG VKDKGN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 4 G C 0.000 174.923 174.900 0.039 0.000 0.946 4 G CA 0.000 45.114 45.100 0.024 0.000 0.502 5 Q N 1.078 120.890 119.800 0.019 0.000 2.172 5 Q HA 0.293 4.630 4.340 -0.004 0.000 0.200 5 Q C 2.233 178.280 176.000 0.079 0.000 0.964 5 Q CA 0.894 56.703 55.803 0.009 0.000 0.855 5 Q CB -0.385 28.338 28.738 -0.025 0.000 0.918 5 Q HN 0.392 nan 8.270 nan 0.000 0.444 6 L N 0.260 121.519 121.223 0.059 0.000 2.109 6 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 6 L C 2.024 178.933 176.870 0.066 0.000 1.086 6 L CA 1.731 56.608 54.840 0.061 0.000 0.760 6 L CB -0.499 41.579 42.059 0.031 0.000 0.910 6 L HN 0.343 nan 8.230 nan 0.000 0.437 7 Q N -0.907 118.929 119.800 0.060 0.000 2.224 7 Q HA -0.212 4.125 4.340 -0.004 0.000 0.203 7 Q C 2.052 178.088 176.000 0.059 0.000 0.970 7 Q CA 1.144 56.972 55.803 0.043 0.000 0.865 7 Q CB -0.333 28.425 28.738 0.033 0.000 0.922 7 Q HN 0.654 nan 8.270 nan 0.000 0.445 8 H N -0.716 118.355 119.070 0.001 0.000 2.326 8 H HA -0.066 4.487 4.556 -0.005 0.000 0.301 8 H C 1.702 177.036 175.328 0.010 0.000 1.081 8 H CA 1.793 57.844 56.048 0.005 0.000 1.334 8 H CB -0.283 29.483 29.762 0.006 0.000 1.385 8 H HN 0.244 nan 8.280 nan 0.000 0.504 9 G N 0.930 109.826 108.800 0.161 0.000 2.448 9 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.219 9 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.219 9 G C 2.004 176.886 174.900 -0.030 0.000 1.127 9 G CA 0.816 45.959 45.100 0.071 0.000 0.766 9 G HN 0.462 nan 8.290 nan 0.000 0.552 10 I N 0.528 121.078 120.570 -0.033 0.000 2.339 10 I HA -0.029 4.138 4.170 -0.004 0.000 0.245 10 I C 1.541 177.611 176.117 -0.077 0.000 1.096 10 I CA 0.749 62.015 61.300 -0.058 0.000 1.408 10 I CB -0.092 37.883 38.000 -0.041 0.000 1.092 10 I HN -0.015 nan 8.210 nan 0.000 0.423 11 D N 0.492 120.841 120.400 -0.085 0.000 2.378 11 D HA -0.136 4.501 4.640 -0.004 0.000 0.227 11 D C 0.811 177.039 176.300 -0.121 0.000 1.012 11 D CA 0.983 54.931 54.000 -0.087 0.000 0.905 11 D CB -0.121 40.638 40.800 -0.068 0.000 0.895 11 D HN 0.358 nan 8.370 nan 0.000 0.532 12 D N -0.028 120.278 120.400 -0.156 0.000 2.431 12 D HA -0.043 4.594 4.640 -0.004 0.000 0.213 12 D C 1.601 177.867 176.300 -0.057 0.000 1.130 12 D CA -0.068 53.838 54.000 -0.156 0.000 0.834 12 D CB 0.423 41.040 40.800 -0.305 0.000 0.985 12 D HN 0.099 nan 8.370 nan 0.000 0.504 13 E N 0.201 120.382 120.200 -0.033 0.000 2.031 13 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 13 E C 1.573 178.160 176.600 -0.022 0.000 0.994 13 E CA 1.129 57.545 56.400 0.026 0.000 0.800 13 E CB -0.151 29.498 29.700 -0.086 0.000 0.752 13 E HN 0.310 nan 8.360 nan 0.000 0.447 14 N N -0.372 118.293 118.700 -0.059 0.000 2.120 14 N HA -0.130 4.607 4.740 -0.004 0.000 0.188 14 N C 1.636 177.105 175.510 -0.068 0.000 1.024 14 N CA 0.774 53.783 53.050 -0.069 0.000 0.852 14 N CB -0.121 38.336 38.487 -0.051 0.000 1.003 14 N HN 0.238 nan 8.380 nan 0.000 0.424 15 A N -0.334 122.451 122.820 -0.058 0.000 2.248 15 A HA -0.021 4.296 4.320 -0.004 0.000 0.210 15 A C 1.776 179.324 177.584 -0.061 0.000 1.174 15 A CA 1.030 53.037 52.037 -0.051 0.000 0.750 15 A CB -0.171 18.799 19.000 -0.049 0.000 0.780 15 A HN 0.232 nan 8.150 nan 0.000 0.478 16 T N -1.130 113.370 114.554 -0.090 0.000 3.018 16 T HA 0.073 4.421 4.350 -0.004 0.000 0.246 16 T C 1.680 176.239 174.700 -0.235 0.000 1.026 16 T CA 0.561 62.575 62.100 -0.145 0.000 1.081 16 T CB 0.083 68.850 68.868 -0.170 0.000 0.970 16 T HN 0.468 nan 8.240 nan 0.000 0.475 17 K N 1.290 121.498 120.400 -0.321 0.000 2.432 17 K HA 0.101 4.418 4.320 -0.004 0.000 0.196 17 K C 2.124 178.724 176.600 0.001 0.000 1.038 17 K CA 0.573 56.576 56.287 -0.474 0.000 0.986 17 K CB 0.102 32.315 32.500 -0.479 0.000 0.782 17 K HN 0.412 nan 8.250 nan 0.000 0.485 18 Q N 0.494 120.288 119.800 -0.009 0.000 2.212 18 Q HA -0.037 4.301 4.340 -0.004 0.000 0.199 18 Q C 0.805 176.839 176.000 0.057 0.000 0.950 18 Q CA 0.785 56.608 55.803 0.035 0.000 0.863 18 Q CB -0.001 28.741 28.738 0.007 0.000 0.944 18 Q HN 0.307 nan 8.270 nan 0.000 0.465 19 T N -1.202 113.379 114.554 0.046 0.000 2.906 19 T HA -0.079 4.269 4.350 -0.004 0.000 0.320 19 T C 0.977 175.724 174.700 0.079 0.000 1.088 19 T CA -0.330 61.799 62.100 0.047 0.000 1.120 19 T CB 1.181 70.063 68.868 0.023 0.000 1.000 19 T HN 0.046 nan 8.240 nan 0.000 0.550 20 Q N 1.110 120.937 119.800 0.044 0.000 2.230 20 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 20 Q C 2.080 178.093 176.000 0.023 0.000 0.963 20 Q CA 1.509 57.331 55.803 0.031 0.000 0.866 20 Q CB -0.274 28.472 28.738 0.013 0.000 0.931 20 Q HN 0.918 nan 8.270 nan 0.000 0.452 21 K N -0.721 119.694 120.400 0.026 0.000 2.209 21 K HA -0.196 4.122 4.320 -0.004 0.000 0.204 21 K C 1.882 178.496 176.600 0.023 0.000 1.048 21 K CA 1.290 57.584 56.287 0.011 0.000 0.940 21 K CB -0.154 32.346 32.500 0.002 0.000 0.729 21 K HN 0.226 nan 8.250 nan 0.000 0.451 22 Y N 0.448 120.709 120.300 -0.065 0.000 2.230 22 Y HA 0.040 4.588 4.550 -0.003 0.000 0.294 22 Y C 1.949 177.834 175.900 -0.025 0.000 1.120 22 Y CA 0.945 59.005 58.100 -0.066 0.000 1.129 22 Y CB 0.000 38.414 38.460 -0.078 0.000 1.040 22 Y HN -0.129 nan 8.280 nan 0.000 0.519 23 R N 0.205 120.673 120.500 -0.054 0.000 2.103 23 R HA -0.172 4.165 4.340 -0.004 0.000 0.242 23 R C 0.822 177.024 176.300 -0.162 0.000 1.142 23 R CA 1.740 57.766 56.100 -0.123 0.000 0.960 23 R CB -0.295 30.021 30.300 0.026 0.000 0.858 23 R HN 0.398 nan 8.270 nan 0.000 0.439 24 D N -0.195 120.140 120.400 -0.107 0.000 2.340 24 D HA 0.144 4.781 4.640 -0.004 0.000 0.217 24 D C -0.027 176.211 176.300 -0.103 0.000 1.081 24 D CA 0.098 54.045 54.000 -0.088 0.000 0.842 24 D CB 0.365 41.136 40.800 -0.047 0.000 0.934 24 D HN 0.189 nan 8.370 nan 0.000 0.511 25 A N 0.678 123.404 122.820 -0.156 0.000 2.346 25 A HA 0.163 4.481 4.320 -0.004 0.000 0.252 25 A C 0.548 178.057 177.584 -0.125 0.000 1.089 25 A CA -0.318 51.640 52.037 -0.132 0.000 0.797 25 A CB 0.592 19.500 19.000 -0.154 0.000 1.047 25 A HN 0.016 nan 8.150 nan 0.000 0.494 26 E N 0.117 120.270 120.200 -0.079 0.000 2.413 26 E HA -0.033 4.314 4.350 -0.004 0.000 0.263 26 E C 0.933 177.492 176.600 -0.068 0.000 1.015 26 E CA 0.080 56.444 56.400 -0.060 0.000 0.916 26 E CB 0.492 30.172 29.700 -0.034 0.000 0.947 26 E HN 0.766 nan 8.360 nan 0.000 0.440 27 Q N 2.001 121.768 119.800 -0.056 0.000 2.062 27 Q HA -0.294 4.044 4.340 -0.004 0.000 0.209 27 Q C 2.045 178.033 176.000 -0.020 0.000 0.996 27 Q CA 2.534 58.309 55.803 -0.046 0.000 0.859 27 Q CB -0.087 28.634 28.738 -0.028 0.000 0.920 27 Q HN 0.704 nan 8.270 nan 0.000 0.415 28 S N 0.173 115.868 115.700 -0.008 0.000 2.370 28 S HA -0.181 4.286 4.470 -0.004 0.000 0.226 28 S C 1.770 176.386 174.600 0.027 0.000 1.033 28 S CA 1.229 59.435 58.200 0.010 0.000 1.011 28 S CB -0.312 62.892 63.200 0.008 0.000 0.852 28 S HN 0.265 nan 8.310 nan 0.000 0.457 29 K N 1.682 122.091 120.400 0.015 0.000 2.097 29 K HA 0.034 4.351 4.320 -0.004 0.000 0.206 29 K C 2.202 178.853 176.600 0.086 0.000 1.049 29 K CA 1.294 57.603 56.287 0.037 0.000 0.933 29 K CB -0.357 32.145 32.500 0.003 0.000 0.717 29 K HN 0.537 nan 8.250 nan 0.000 0.442 30 K N 0.371 120.790 120.400 0.032 0.000 2.001 30 K HA -0.101 4.217 4.320 -0.004 0.000 0.208 30 K C 2.373 179.117 176.600 0.240 0.000 1.048 30 K CA 1.940 58.286 56.287 0.099 0.000 0.932 30 K CB -0.425 31.965 32.500 -0.183 0.000 0.715 30 K HN 0.331 nan 8.250 nan 0.000 0.437 31 T N -0.320 114.308 114.554 0.123 0.000 2.746 31 T HA -0.093 4.255 4.350 -0.004 0.000 0.267 31 T C 2.173 176.935 174.700 0.104 0.000 1.039 31 T CA 1.129 63.292 62.100 0.105 0.000 1.142 31 T CB -0.370 68.532 68.868 0.056 0.000 0.866 31 T HN 0.171 nan 8.240 nan 0.000 0.444 32 A N 0.409 123.295 122.820 0.109 0.000 1.940 32 A HA -0.046 4.271 4.320 -0.004 0.000 0.219 32 A C 2.191 179.858 177.584 0.139 0.000 1.176 32 A CA 1.764 53.861 52.037 0.100 0.000 0.631 32 A CB -1.196 17.860 19.000 0.095 0.000 0.814 32 A HN 0.690 nan 8.150 nan 0.000 0.446 33 Y N 1.343 121.692 120.300 0.082 0.000 2.184 33 Y HA -0.139 4.409 4.550 -0.004 0.000 0.290 33 Y C 1.892 177.827 175.900 0.059 0.000 1.129 33 Y CA 1.611 59.761 58.100 0.083 0.000 1.144 33 Y CB -0.255 38.293 38.460 0.146 0.000 0.995 33 Y HN 0.386 nan 8.280 nan 0.000 0.513 34 D N -0.040 120.323 120.400 -0.061 0.000 2.104 34 D HA -0.203 4.434 4.640 -0.004 0.000 0.194 34 D C 1.938 178.138 176.300 -0.166 0.000 0.994 34 D CA 1.443 55.338 54.000 -0.174 0.000 0.830 34 D CB -0.369 40.441 40.800 0.016 0.000 0.959 34 D HN 0.431 nan 8.370 nan 0.000 0.452 35 Q N 0.521 120.277 119.800 -0.072 0.000 2.167 35 Q HA -0.003 4.334 4.340 -0.004 0.000 0.202 35 Q C 2.234 178.189 176.000 -0.075 0.000 0.970 35 Q CA 0.940 56.711 55.803 -0.055 0.000 0.855 35 Q CB -0.457 28.273 28.738 -0.014 0.000 0.911 35 Q HN 0.303 nan 8.270 nan 0.000 0.438 36 A N 0.302 123.065 122.820 -0.094 0.000 1.933 36 A HA -0.101 4.216 4.320 -0.004 0.000 0.218 36 A C 2.413 179.920 177.584 -0.129 0.000 1.175 36 A CA 1.364 53.353 52.037 -0.080 0.000 0.628 36 A CB -0.467 18.510 19.000 -0.038 0.000 0.814 36 A HN 0.207 nan 8.150 nan 0.000 0.444 37 V N -0.350 119.418 119.914 -0.243 0.000 2.379 37 V HA -0.163 3.954 4.120 -0.004 0.000 0.245 37 V C 3.038 179.050 176.094 -0.136 0.000 1.044 37 V CA 1.653 63.816 62.300 -0.228 0.000 1.036 37 V CB -1.108 30.497 31.823 -0.363 0.000 0.664 37 V HN 0.598 nan 8.190 nan 0.000 0.453 38 A N 0.245 122.992 122.820 -0.122 0.000 1.883 38 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 38 A C 2.424 179.976 177.584 -0.055 0.000 1.186 38 A CA 2.299 54.291 52.037 -0.076 0.000 0.624 38 A CB -0.826 18.137 19.000 -0.061 0.000 0.822 38 A HN 0.566 nan 8.150 nan 0.000 0.444 39 A N -0.229 122.560 122.820 -0.051 0.000 1.902 39 A HA 0.168 4.485 4.320 -0.004 0.000 0.217 39 A C 2.529 180.094 177.584 -0.030 0.000 1.181 39 A CA 2.118 54.136 52.037 -0.033 0.000 0.623 39 A CB -1.094 17.890 19.000 -0.026 0.000 0.818 39 A HN 1.130 nan 8.150 nan 0.000 0.443 40 A N 0.079 122.875 122.820 -0.039 0.000 1.917 40 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 40 A C 2.120 179.689 177.584 -0.025 0.000 1.182 40 A CA 1.964 53.984 52.037 -0.029 0.000 0.633 40 A CB -0.480 18.499 19.000 -0.035 0.000 0.819 40 A HN 0.579 nan 8.150 nan 0.000 0.448 41 K N -0.436 119.943 120.400 -0.035 0.000 2.002 41 K HA -0.066 4.251 4.320 -0.004 0.000 0.209 41 K C 2.393 178.981 176.600 -0.020 0.000 1.048 41 K CA 1.203 57.473 56.287 -0.028 0.000 0.930 41 K CB -0.405 32.074 32.500 -0.035 0.000 0.714 41 K HN 0.430 nan 8.250 nan 0.000 0.438 42 A N 1.769 124.576 122.820 -0.021 0.000 1.902 42 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 42 A C 2.146 179.724 177.584 -0.011 0.000 1.181 42 A CA 1.305 53.333 52.037 -0.015 0.000 0.623 42 A CB -0.665 18.326 19.000 -0.016 0.000 0.818 42 A HN 0.201 nan 8.150 nan 0.000 0.443 43 I N -1.005 119.558 120.570 -0.011 0.000 2.454 43 I HA -0.219 3.949 4.170 -0.004 0.000 0.254 43 I C 2.280 178.394 176.117 -0.005 0.000 1.156 43 I CA 0.788 62.083 61.300 -0.007 0.000 1.433 43 I CB -0.141 37.855 38.000 -0.006 0.000 1.082 43 I HN 0.284 nan 8.210 nan 0.000 0.432 44 L N 0.543 121.762 121.223 -0.007 0.000 2.131 44 L HA -0.123 4.214 4.340 -0.004 0.000 0.206 44 L C 1.996 178.863 176.870 -0.004 0.000 1.087 44 L CA 1.662 56.500 54.840 -0.004 0.000 0.767 44 L CB -0.730 41.326 42.059 -0.005 0.000 0.917 44 L HN 0.147 nan 8.230 nan 0.000 0.441 45 N N 0.024 118.720 118.700 -0.006 0.000 2.309 45 N HA -0.187 4.551 4.740 -0.004 0.000 0.182 45 N C 1.402 176.909 175.510 -0.005 0.000 1.018 45 N CA 0.985 54.032 53.050 -0.006 0.000 0.876 45 N CB 0.029 38.511 38.487 -0.008 0.000 0.972 45 N HN 0.439 nan 8.380 nan 0.000 0.434 46 K N -1.017 119.380 120.400 -0.004 0.000 2.487 46 K HA 0.108 4.425 4.320 -0.004 0.000 0.192 46 K C 0.232 176.831 176.600 -0.002 0.000 1.027 46 K CA 0.150 56.435 56.287 -0.003 0.000 1.054 46 K CB 0.231 32.729 32.500 -0.003 0.000 0.824 46 K HN -0.004 nan 8.250 nan 0.000 0.510 47 Q N 1.770 121.569 119.800 -0.002 0.000 2.299 47 Q HA 0.205 4.542 4.340 -0.004 0.000 0.246 47 Q C -0.162 175.837 176.000 -0.001 0.000 0.935 47 Q CA 0.094 55.897 55.803 -0.001 0.000 0.887 47 Q CB 1.476 30.214 28.738 -0.000 0.000 1.223 47 Q HN 0.435 nan 8.270 nan 0.000 0.439 54 K N -0.467 119.933 120.400 0.001 0.000 2.280 54 K HA 0.024 4.341 4.320 -0.004 0.000 0.202 54 K C 1.661 178.263 176.600 0.002 0.000 1.047 54 K CA 1.102 57.390 56.287 0.002 0.000 0.942 54 K CB 0.082 32.583 32.500 0.001 0.000 0.739 54 K HN 0.071 nan 8.250 nan 0.000 0.457 55 A N 2.056 124.877 122.820 0.002 0.000 1.898 55 A HA 0.005 4.322 4.320 -0.004 0.000 0.216 55 A C 2.518 180.105 177.584 0.004 0.000 1.181 55 A CA 1.563 53.602 52.037 0.003 0.000 0.620 55 A CB -0.766 18.236 19.000 0.003 0.000 0.819 55 A HN 0.471 nan 8.150 nan 0.000 0.442 56 A N -0.605 122.217 122.820 0.003 0.000 2.019 56 A HA 0.025 4.342 4.320 -0.004 0.000 0.219 56 A C 2.049 179.636 177.584 0.004 0.000 1.164 56 A CA 1.720 53.759 52.037 0.003 0.000 0.644 56 A CB -0.652 18.349 19.000 0.002 0.000 0.805 56 A HN 0.412 nan 8.150 nan 0.000 0.449 57 V N -0.010 119.906 119.914 0.004 0.000 2.871 57 V HA -0.124 3.993 4.120 -0.004 0.000 0.256 57 V C 1.796 177.895 176.094 0.008 0.000 1.082 57 V CA 1.755 64.058 62.300 0.006 0.000 1.105 57 V CB -0.464 31.362 31.823 0.005 0.000 0.713 57 V HN 0.495 nan 8.190 nan 0.000 0.473 58 D N 0.196 120.600 120.400 0.007 0.000 2.144 58 D HA -0.092 4.545 4.640 -0.004 0.000 0.207 58 D C 2.279 178.586 176.300 0.012 0.000 0.970 58 D CA 0.785 54.791 54.000 0.009 0.000 0.853 58 D CB -0.082 40.722 40.800 0.006 0.000 1.007 58 D HN 0.170 nan 8.370 nan 0.000 0.469 59 R N 1.720 122.226 120.500 0.010 0.000 2.103 59 R HA -0.123 4.214 4.340 -0.004 0.000 0.242 59 R C 1.952 178.260 176.300 0.013 0.000 1.142 59 R CA 1.878 57.985 56.100 0.011 0.000 0.960 59 R CB -0.829 29.476 30.300 0.008 0.000 0.858 59 R HN 0.099 nan 8.270 nan 0.000 0.439 60 A N 0.187 123.013 122.820 0.011 0.000 1.930 60 A HA -0.076 4.241 4.320 -0.004 0.000 0.217 60 A C 2.061 179.656 177.584 0.019 0.000 1.175 60 A CA 1.349 53.392 52.037 0.010 0.000 0.627 60 A CB -0.666 18.336 19.000 0.004 0.000 0.815 60 A HN 0.376 nan 8.150 nan 0.000 0.443 61 L N -0.038 121.198 121.223 0.023 0.000 1.994 61 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 61 L C 2.490 179.385 176.870 0.041 0.000 1.071 61 L CA 2.758 57.618 54.840 0.035 0.000 0.745 61 L CB -0.855 41.221 42.059 0.029 0.000 0.892 61 L HN 0.592 nan 8.230 nan 0.000 0.431 62 Q N -1.236 118.583 119.800 0.032 0.000 2.152 62 Q HA -0.306 4.032 4.340 -0.004 0.000 0.206 62 Q C 2.268 178.293 176.000 0.043 0.000 0.985 62 Q CA 2.013 57.836 55.803 0.033 0.000 0.863 62 Q CB -0.076 28.677 28.738 0.024 0.000 0.904 62 Q HN 0.567 nan 8.270 nan 0.000 0.422 63 Q N -0.575 119.249 119.800 0.040 0.000 2.123 63 Q HA -0.053 4.285 4.340 -0.004 0.000 0.199 63 Q C 1.922 177.966 176.000 0.073 0.000 0.966 63 Q CA 1.189 57.020 55.803 0.047 0.000 0.845 63 Q CB 0.067 28.823 28.738 0.030 0.000 0.907 63 Q HN 0.282 nan 8.270 nan 0.000 0.439 64 V N -0.362 119.596 119.914 0.072 0.000 2.427 64 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 64 V C 2.017 178.219 176.094 0.180 0.000 1.051 64 V CA 2.095 64.464 62.300 0.115 0.000 1.048 64 V CB -0.714 31.156 31.823 0.078 0.000 0.666 64 V HN 0.373 nan 8.190 nan 0.000 0.456 65 T N -0.916 113.710 114.554 0.120 0.000 2.770 65 T HA -0.166 4.182 4.350 -0.004 0.000 0.263 65 T C 2.174 176.924 174.700 0.084 0.000 1.039 65 T CA 1.829 63.990 62.100 0.101 0.000 1.142 65 T CB -0.225 68.686 68.868 0.071 0.000 0.868 65 T HN 0.472 nan 8.240 nan 0.000 0.435 66 S N 0.960 116.705 115.700 0.075 0.000 2.348 66 S HA -0.170 4.298 4.470 -0.004 0.000 0.221 66 S C 2.436 177.081 174.600 0.076 0.000 1.033 66 S CA 2.317 60.553 58.200 0.061 0.000 1.010 66 S CB -0.784 62.447 63.200 0.051 0.000 0.891 66 S HN 0.778 nan 8.310 nan 0.000 0.442 67 T N -0.185 114.439 114.554 0.117 0.000 2.788 67 T HA -0.089 4.258 4.350 -0.004 0.000 0.268 67 T C 1.855 176.638 174.700 0.138 0.000 1.044 67 T CA 1.616 63.809 62.100 0.156 0.000 1.139 67 T CB -0.496 68.512 68.868 0.234 0.000 0.867 67 T HN 0.488 nan 8.240 nan 0.000 0.454 68 K N 1.069 121.548 120.400 0.131 0.000 2.026 68 K HA -0.169 4.148 4.320 -0.004 0.000 0.208 68 K C 1.888 178.439 176.600 -0.083 0.000 1.048 68 K CA 1.868 58.084 56.287 -0.119 0.000 0.929 68 K CB -0.314 32.138 32.500 -0.080 0.000 0.713 68 K HN 0.250 nan 8.250 nan 0.000 0.439 69 D N 0.256 120.649 120.400 -0.013 0.000 2.263 69 D HA -0.108 4.529 4.640 -0.004 0.000 0.208 69 D C 1.585 177.882 176.300 -0.006 0.000 0.971 69 D CA 1.035 55.029 54.000 -0.010 0.000 0.867 69 D CB 0.026 40.831 40.800 0.008 0.000 0.929 69 D HN 0.381 nan 8.370 nan 0.000 0.492 70 A N 0.472 123.296 122.820 0.007 0.000 2.066 70 A HA -0.046 4.271 4.320 -0.004 0.000 0.218 70 A C 0.923 178.507 177.584 0.000 0.000 1.157 70 A CA 0.005 52.049 52.037 0.012 0.000 0.670 70 A CB -0.199 18.820 19.000 0.032 0.000 0.804 70 A HN 0.086 nan 8.150 nan 0.000 0.453 71 L N 1.874 123.088 121.223 -0.016 0.000 2.628 71 L HA -0.035 4.303 4.340 -0.004 0.000 0.274 71 L C 0.503 177.358 176.870 -0.025 0.000 1.209 71 L CA 0.482 55.308 54.840 -0.024 0.000 0.930 71 L CB -0.441 41.590 42.059 -0.046 0.000 1.183 71 L HN 0.619 nan 8.230 nan 0.000 0.492 72 N N 1.290 119.973 118.700 -0.028 0.000 2.480 72 N HA 0.122 4.859 4.740 -0.004 0.000 0.281 72 N C 1.083 176.574 175.510 -0.031 0.000 1.381 72 N CA 0.215 53.250 53.050 -0.025 0.000 0.903 72 N CB 0.217 38.693 38.487 -0.019 0.000 1.274 72 N HN 0.539 nan 8.380 nan 0.000 0.505 73 G N 1.182 109.959 108.800 -0.037 0.000 2.422 73 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.218 73 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.218 73 G C 1.128 176.014 174.900 -0.024 0.000 1.140 73 G CA 1.013 46.090 45.100 -0.039 0.000 0.775 73 G HN 0.537 nan 8.290 nan 0.000 0.545 74 D N 1.565 121.955 120.400 -0.017 0.000 2.144 74 D HA 0.017 4.654 4.640 -0.004 0.000 0.200 74 D C 2.412 178.705 176.300 -0.012 0.000 0.978 74 D CA 1.113 55.106 54.000 -0.012 0.000 0.833 74 D CB -0.640 40.154 40.800 -0.010 0.000 0.961 74 D HN 0.312 nan 8.370 nan 0.000 0.470 75 A N 0.980 123.792 122.820 -0.014 0.000 1.970 75 A HA -0.086 4.232 4.320 -0.004 0.000 0.216 75 A C 2.182 179.758 177.584 -0.014 0.000 1.170 75 A CA 0.802 52.831 52.037 -0.012 0.000 0.645 75 A CB -0.218 18.775 19.000 -0.012 0.000 0.816 75 A HN -0.002 nan 8.150 nan 0.000 0.447 76 K N -0.448 119.941 120.400 -0.018 0.000 2.097 76 K HA -0.102 4.215 4.320 -0.004 0.000 0.206 76 K C 1.868 178.459 176.600 -0.016 0.000 1.049 76 K CA 1.151 57.426 56.287 -0.019 0.000 0.933 76 K CB -0.668 31.816 32.500 -0.027 0.000 0.717 76 K HN 0.448 nan 8.250 nan 0.000 0.442 77 L N 1.305 122.519 121.223 -0.015 0.000 2.005 77 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 77 L C 2.289 179.154 176.870 -0.009 0.000 1.072 77 L CA 1.933 56.766 54.840 -0.011 0.000 0.744 77 L CB -0.822 41.231 42.059 -0.010 0.000 0.895 77 L HN 0.145 nan 8.230 nan 0.000 0.433 78 A N -0.914 121.900 122.820 -0.009 0.000 1.940 78 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 78 A C 2.166 179.746 177.584 -0.007 0.000 1.176 78 A CA 1.976 54.008 52.037 -0.007 0.000 0.631 78 A CB -0.649 18.347 19.000 -0.007 0.000 0.814 78 A HN 0.635 nan 8.150 nan 0.000 0.446 79 E N -0.418 119.776 120.200 -0.008 0.000 2.047 79 E HA -0.059 4.289 4.350 -0.004 0.000 0.191 79 E C 2.364 178.960 176.600 -0.008 0.000 0.987 79 E CA 0.932 57.327 56.400 -0.008 0.000 0.799 79 E CB -0.293 29.401 29.700 -0.010 0.000 0.752 79 E HN 0.610 nan 8.360 nan 0.000 0.449 80 A N 1.463 124.278 122.820 -0.009 0.000 1.940 80 A HA -0.245 4.072 4.320 -0.004 0.000 0.219 80 A C 1.948 179.528 177.584 -0.006 0.000 1.176 80 A CA 1.534 53.567 52.037 -0.008 0.000 0.631 80 A CB -0.307 18.688 19.000 -0.009 0.000 0.814 80 A HN 0.042 nan 8.150 nan 0.000 0.446 81 K N -0.506 119.890 120.400 -0.006 0.000 2.026 81 K HA -0.065 4.252 4.320 -0.004 0.000 0.208 81 K C 2.371 178.968 176.600 -0.005 0.000 1.048 81 K CA 1.121 57.405 56.287 -0.005 0.000 0.929 81 K CB -0.332 32.165 32.500 -0.005 0.000 0.713 81 K HN 0.441 nan 8.250 nan 0.000 0.439 82 A N 1.444 124.260 122.820 -0.005 0.000 1.883 82 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 82 A C 2.353 179.934 177.584 -0.005 0.000 1.186 82 A CA 2.034 54.068 52.037 -0.005 0.000 0.624 82 A CB -0.791 18.205 19.000 -0.005 0.000 0.822 82 A HN 0.368 nan 8.150 nan 0.000 0.444 83 A N -0.139 122.678 122.820 -0.005 0.000 1.877 83 A HA 0.125 4.442 4.320 -0.004 0.000 0.216 83 A C 2.550 180.131 177.584 -0.004 0.000 1.186 83 A CA 2.335 54.369 52.037 -0.005 0.000 0.620 83 A CB -1.166 17.831 19.000 -0.005 0.000 0.822 83 A HN 1.144 nan 8.150 nan 0.000 0.443 84 A N -0.254 122.564 122.820 -0.004 0.000 1.908 84 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 84 A C 2.258 179.840 177.584 -0.004 0.000 1.181 84 A CA 1.750 53.785 52.037 -0.003 0.000 0.627 84 A CB -0.489 18.509 19.000 -0.003 0.000 0.818 84 A HN 0.570 nan 8.150 nan 0.000 0.445 85 R N -0.900 119.598 120.500 -0.004 0.000 2.092 85 R HA -0.134 4.203 4.340 -0.004 0.000 0.231 85 R C 2.578 178.875 176.300 -0.006 0.000 1.119 85 R CA 1.319 57.417 56.100 -0.005 0.000 0.970 85 R CB -0.324 29.973 30.300 -0.005 0.000 0.864 85 R HN 0.775 nan 8.270 nan 0.000 0.440 86 Q N 1.175 120.972 119.800 -0.005 0.000 2.084 86 Q HA -0.225 4.112 4.340 -0.004 0.000 0.202 86 Q C 1.599 177.596 176.000 -0.006 0.000 0.978 86 Q CA 2.024 57.823 55.803 -0.006 0.000 0.844 86 Q CB -0.150 28.585 28.738 -0.005 0.000 0.898 86 Q HN 0.222 nan 8.270 nan 0.000 0.426 87 N N 0.099 118.796 118.700 -0.005 0.000 2.188 87 N HA -0.170 4.567 4.740 -0.004 0.000 0.184 87 N C 1.841 177.349 175.510 -0.004 0.000 1.018 87 N CA 0.984 54.031 53.050 -0.004 0.000 0.858 87 N CB -0.285 38.201 38.487 -0.002 0.000 0.989 87 N HN 0.258 nan 8.380 nan 0.000 0.426 88 L N 0.252 121.472 121.223 -0.005 0.000 2.046 88 L HA 0.111 4.449 4.340 -0.004 0.000 0.208 88 L C 1.964 178.828 176.870 -0.010 0.000 1.077 88 L CA 2.037 56.874 54.840 -0.005 0.000 0.747 88 L CB -1.287 40.769 42.059 -0.005 0.000 0.896 88 L HN 0.258 nan 8.230 nan 0.000 0.432 89 G N -2.173 106.620 108.800 -0.012 0.000 2.708 89 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.210 89 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.210 89 G C 1.305 176.193 174.900 -0.021 0.000 1.141 89 G CA 0.953 46.043 45.100 -0.016 0.000 0.788 89 G HN 0.551 nan 8.290 nan 0.000 0.531 90 T N -1.925 112.618 114.554 -0.018 0.000 3.060 90 T HA 0.353 4.700 4.350 -0.004 0.000 0.249 90 T C 0.672 175.354 174.700 -0.030 0.000 1.079 90 T CA -0.404 61.683 62.100 -0.022 0.000 1.013 90 T CB 0.117 68.978 68.868 -0.012 0.000 0.975 90 T HN -0.140 nan 8.240 nan 0.000 0.518 91 L N 3.118 124.324 121.223 -0.028 0.000 2.349 91 L HA 0.453 4.791 4.340 -0.004 0.000 0.275 91 L C 0.734 177.550 176.870 -0.090 0.000 1.115 91 L CA -0.048 54.773 54.840 -0.033 0.000 0.820 91 L CB 0.357 42.413 42.059 -0.005 0.000 1.135 91 L HN 0.259 nan 8.230 nan 0.000 0.445 92 N N 1.425 120.007 118.700 -0.197 0.000 2.171 92 N HA 0.066 4.803 4.740 -0.004 0.000 0.212 92 N C 0.682 175.878 175.510 -0.523 0.000 1.184 92 N CA 0.038 52.873 53.050 -0.359 0.000 0.888 92 N CB 0.701 38.920 38.487 -0.446 0.000 1.038 92 N HN 0.569 nan 8.380 nan 0.000 0.517 93 H N 0.201 119.269 119.070 -0.004 0.000 2.986 93 H HA 0.247 4.802 4.556 -0.002 0.000 0.267 93 H C 1.010 176.336 175.328 -0.004 0.000 1.072 93 H CA -0.228 55.817 56.048 -0.004 0.000 1.202 93 H CB 1.599 31.359 29.762 -0.004 0.000 1.535 93 H HN 0.206 nan 8.280 nan 0.000 0.522 94 I N 1.470 122.080 120.570 0.067 0.000 2.720 94 I HA 0.225 4.392 4.170 -0.004 0.000 0.287 94 I C 0.912 177.042 176.117 0.021 0.000 1.090 94 I CA -0.722 60.603 61.300 0.041 0.000 1.384 94 I CB 1.019 39.034 38.000 0.024 0.000 1.420 94 I HN -0.102 nan 8.210 nan 0.000 0.575 95 T N 0.790 115.355 114.554 0.017 0.000 2.828 95 T HA 0.183 4.531 4.350 -0.004 0.000 0.290 95 T C 0.934 175.635 174.700 0.002 0.000 1.019 95 T CA -0.582 61.523 62.100 0.009 0.000 1.031 95 T CB 0.814 69.687 68.868 0.008 0.000 1.001 95 T HN 0.671 nan 8.240 nan 0.000 0.531 96 N N 0.876 119.575 118.700 -0.002 0.000 2.205 96 N HA -0.102 4.636 4.740 -0.004 0.000 0.186 96 N C 2.120 177.628 175.510 -0.002 0.000 1.015 96 N CA 1.400 54.447 53.050 -0.004 0.000 0.862 96 N CB -0.881 37.603 38.487 -0.005 0.000 0.986 96 N HN 0.830 nan 8.380 nan 0.000 0.429 97 A N 1.255 124.074 122.820 -0.001 0.000 1.898 97 A HA -0.151 4.166 4.320 -0.004 0.000 0.216 97 A C 2.191 179.775 177.584 0.001 0.000 1.181 97 A CA 1.163 53.200 52.037 -0.000 0.000 0.620 97 A CB -0.484 18.517 19.000 0.000 0.000 0.819 97 A HN 0.320 nan 8.150 nan 0.000 0.442 98 Q N -0.978 118.824 119.800 0.003 0.000 2.079 98 Q HA -0.152 4.185 4.340 -0.004 0.000 0.200 98 Q C 2.369 178.371 176.000 0.002 0.000 0.974 98 Q CA 1.419 57.225 55.803 0.004 0.000 0.840 98 Q CB -0.230 28.512 28.738 0.008 0.000 0.898 98 Q HN 0.690 nan 8.270 nan 0.000 0.430 99 R N 0.423 120.923 120.500 0.001 0.000 2.083 99 R HA -0.152 4.185 4.340 -0.004 0.000 0.237 99 R C 2.038 178.337 176.300 -0.002 0.000 1.137 99 R CA 1.913 58.012 56.100 -0.002 0.000 0.951 99 R CB -0.244 30.053 30.300 -0.006 0.000 0.851 99 R HN 0.166 nan 8.270 nan 0.000 0.434 100 T N 0.491 115.044 114.554 -0.002 0.000 2.746 100 T HA -0.116 4.232 4.350 -0.004 0.000 0.267 100 T C 1.766 176.465 174.700 -0.001 0.000 1.039 100 T CA 1.399 63.498 62.100 -0.002 0.000 1.142 100 T CB -0.266 68.600 68.868 -0.002 0.000 0.866 100 T HN 0.495 nan 8.240 nan 0.000 0.444 101 A N 1.255 124.075 122.820 -0.001 0.000 1.930 101 A HA 0.030 4.347 4.320 -0.004 0.000 0.217 101 A C 2.165 179.749 177.584 0.000 0.000 1.175 101 A CA 0.954 52.992 52.037 0.000 0.000 0.627 101 A CB -0.598 18.402 19.000 0.001 0.000 0.815 101 A HN 0.316 nan 8.150 nan 0.000 0.443 102 L N 0.258 121.482 121.223 0.000 0.000 2.056 102 L HA -0.145 4.192 4.340 -0.004 0.000 0.207 102 L C 2.373 179.242 176.870 -0.001 0.000 1.078 102 L CA 1.987 56.827 54.840 0.000 0.000 0.749 102 L CB -1.617 40.442 42.059 0.001 0.000 0.901 102 L HN 0.529 nan 8.230 nan 0.000 0.433 103 E N -0.716 119.483 120.200 -0.002 0.000 2.085 103 E HA -0.187 4.160 4.350 -0.004 0.000 0.194 103 E C 2.137 178.736 176.600 -0.002 0.000 0.994 103 E CA 1.084 57.482 56.400 -0.002 0.000 0.801 103 E CB -0.355 29.343 29.700 -0.003 0.000 0.743 103 E HN 0.567 nan 8.360 nan 0.000 0.453 104 G N 1.166 109.966 108.800 -0.001 0.000 2.418 104 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.217 104 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.217 104 G C 1.432 176.331 174.900 -0.001 0.000 1.158 104 G CA 0.556 45.655 45.100 -0.001 0.000 0.771 104 G HN 0.194 nan 8.290 nan 0.000 0.545 105 Q N -0.262 119.538 119.800 -0.001 0.000 2.124 105 Q HA 0.029 4.367 4.340 -0.004 0.000 0.202 105 Q C 2.580 178.579 176.000 -0.001 0.000 0.977 105 Q CA 0.846 56.648 55.803 -0.000 0.000 0.850 105 Q CB -0.175 28.563 28.738 0.000 0.000 0.901 105 Q HN 0.520 nan 8.270 nan 0.000 0.429 106 I N 1.218 121.788 120.570 -0.001 0.000 2.286 106 I HA -0.267 3.900 4.170 -0.004 0.000 0.248 106 I C 1.711 177.826 176.117 -0.002 0.000 1.115 106 I CA 0.744 62.043 61.300 -0.002 0.000 1.392 106 I CB -0.317 37.682 38.000 -0.002 0.000 1.065 106 I HN 0.252 nan 8.210 nan 0.000 0.418 107 N N 0.792 119.491 118.700 -0.002 0.000 2.188 107 N HA -0.173 4.565 4.740 -0.004 0.000 0.184 107 N C 1.784 177.293 175.510 -0.001 0.000 1.018 107 N CA 1.195 54.244 53.050 -0.002 0.000 0.858 107 N CB -0.269 38.217 38.487 -0.002 0.000 0.989 107 N HN 0.514 nan 8.380 nan 0.000 0.426 108 Q N 0.560 120.359 119.800 -0.001 0.000 2.311 108 Q HA 0.202 4.539 4.340 -0.004 0.000 0.203 108 Q C 0.574 176.573 176.000 -0.000 0.000 0.954 108 Q CA 0.107 55.910 55.803 -0.000 0.000 0.885 108 Q CB 0.086 28.824 28.738 -0.000 0.000 0.963 108 Q HN 0.258 nan 8.270 nan 0.000 0.471 109 A N 1.161 123.980 122.820 -0.001 0.000 2.555 109 A HA 0.062 4.379 4.320 -0.004 0.000 0.233 109 A C 1.057 178.640 177.584 -0.001 0.000 1.060 109 A CA 0.906 52.943 52.037 -0.001 0.000 0.759 109 A CB 0.157 19.156 19.000 -0.002 0.000 0.995 109 A HN 0.383 nan 8.150 nan 0.000 0.506 110 T N -2.260 112.294 114.554 -0.000 0.000 3.004 110 T HA 0.342 4.689 4.350 -0.004 0.000 0.266 110 T C 0.440 175.140 174.700 -0.000 0.000 0.986 110 T CA 0.695 62.795 62.100 0.000 0.000 0.902 110 T CB -0.432 68.437 68.868 0.002 0.000 1.118 110 T HN 1.263 nan 8.240 nan 0.000 0.522 111 T N -1.351 113.202 114.554 -0.002 0.000 2.906 111 T HA 0.635 4.982 4.350 -0.004 0.000 0.295 111 T C 1.067 175.763 174.700 -0.006 0.000 1.075 111 T CA -0.504 61.594 62.100 -0.004 0.000 1.005 111 T CB 1.782 70.649 68.868 -0.002 0.000 1.136 111 T HN -0.201 nan 8.240 nan 0.000 0.498 112 V N 1.080 120.988 119.914 -0.010 0.000 2.343 112 V HA -0.137 3.980 4.120 -0.004 0.000 0.247 112 V C 2.278 178.367 176.094 -0.009 0.000 1.051 112 V CA 2.090 64.383 62.300 -0.012 0.000 1.036 112 V CB -0.681 31.132 31.823 -0.017 0.000 0.654 112 V HN 0.891 nan 8.190 nan 0.000 0.451 113 D N 0.455 120.850 120.400 -0.008 0.000 2.178 113 D HA -0.088 4.549 4.640 -0.004 0.000 0.202 113 D C 2.184 178.482 176.300 -0.004 0.000 0.974 113 D CA 1.468 55.464 54.000 -0.006 0.000 0.841 113 D CB -0.470 40.326 40.800 -0.005 0.000 0.953 113 D HN 0.485 nan 8.370 nan 0.000 0.478 114 G N 0.663 109.461 108.800 -0.003 0.000 2.402 114 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.216 114 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.216 114 G C 1.859 176.758 174.900 -0.002 0.000 1.162 114 G CA 0.550 45.649 45.100 -0.002 0.000 0.777 114 G HN 0.225 nan 8.290 nan 0.000 0.539 115 V N 1.367 121.279 119.914 -0.003 0.000 2.307 115 V HA -0.209 3.908 4.120 -0.004 0.000 0.245 115 V C 2.488 178.581 176.094 -0.003 0.000 1.045 115 V CA 2.079 64.377 62.300 -0.003 0.000 1.024 115 V CB -0.743 31.077 31.823 -0.005 0.000 0.651 115 V HN 0.454 nan 8.190 nan 0.000 0.449 116 N N -0.358 118.340 118.700 -0.004 0.000 2.223 116 N HA -0.160 4.578 4.740 -0.004 0.000 0.185 116 N C 1.741 177.250 175.510 -0.002 0.000 1.016 116 N CA 1.593 54.641 53.050 -0.003 0.000 0.863 116 N CB -0.167 38.317 38.487 -0.004 0.000 0.983 116 N HN 0.445 nan 8.380 nan 0.000 0.429 117 T N 0.379 114.932 114.554 -0.001 0.000 2.821 117 T HA -0.058 4.289 4.350 -0.004 0.000 0.267 117 T C 2.139 176.839 174.700 0.001 0.000 1.046 117 T CA 0.634 62.734 62.100 -0.000 0.000 1.139 117 T CB -0.137 68.731 68.868 0.000 0.000 0.871 117 T HN 0.013 nan 8.240 nan 0.000 0.454 118 V N 1.529 121.443 119.914 0.000 0.000 2.358 118 V HA -0.149 3.969 4.120 -0.004 0.000 0.246 118 V C 2.508 178.603 176.094 0.001 0.000 1.047 118 V CA 1.569 63.870 62.300 0.001 0.000 1.035 118 V CB -0.499 31.325 31.823 0.000 0.000 0.658 118 V HN 0.430 nan 8.190 nan 0.000 0.452 119 K N -0.203 120.197 120.400 0.001 0.000 2.057 119 K HA -0.195 4.122 4.320 -0.004 0.000 0.207 119 K C 2.190 178.791 176.600 0.003 0.000 1.049 119 K CA 2.010 58.297 56.287 0.001 0.000 0.931 119 K CB -0.281 32.219 32.500 0.000 0.000 0.714 119 K HN 0.496 nan 8.250 nan 0.000 0.440 120 T N 1.301 115.857 114.554 0.002 0.000 2.708 120 T HA -0.095 4.253 4.350 -0.004 0.000 0.266 120 T C 1.529 176.232 174.700 0.005 0.000 1.037 120 T CA 1.569 63.671 62.100 0.003 0.000 1.146 120 T CB -0.337 68.532 68.868 0.002 0.000 0.865 120 T HN 0.303 nan 8.240 nan 0.000 0.435 121 N N 1.451 120.154 118.700 0.004 0.000 2.120 121 N HA 0.019 4.756 4.740 -0.004 0.000 0.188 121 N C 2.041 177.556 175.510 0.007 0.000 1.024 121 N CA 1.249 54.303 53.050 0.005 0.000 0.852 121 N CB -0.652 37.837 38.487 0.004 0.000 1.003 121 N HN 0.425 nan 8.380 nan 0.000 0.424 122 A N 1.172 123.996 122.820 0.007 0.000 1.902 122 A HA -0.133 4.184 4.320 -0.004 0.000 0.217 122 A C 2.064 179.656 177.584 0.014 0.000 1.181 122 A CA 1.362 53.404 52.037 0.009 0.000 0.623 122 A CB -0.500 18.504 19.000 0.007 0.000 0.818 122 A HN 0.276 nan 8.150 nan 0.000 0.443 123 N N -0.338 118.370 118.700 0.013 0.000 2.142 123 N HA -0.127 4.611 4.740 -0.004 0.000 0.186 123 N C 1.974 177.495 175.510 0.018 0.000 1.023 123 N CA 2.120 55.180 53.050 0.017 0.000 0.852 123 N CB -0.479 38.016 38.487 0.013 0.000 0.998 123 N HN 0.712 nan 8.380 nan 0.000 0.424 124 T N -0.181 114.381 114.554 0.013 0.000 2.867 124 T HA -0.075 4.273 4.350 -0.004 0.000 0.268 124 T C 2.044 176.751 174.700 0.012 0.000 1.057 124 T CA 0.482 62.588 62.100 0.010 0.000 1.136 124 T CB -0.366 68.506 68.868 0.007 0.000 0.874 124 T HN 0.020 nan 8.240 nan 0.000 0.466 125 L N 2.104 123.336 121.223 0.014 0.000 2.027 125 L HA 0.009 4.347 4.340 -0.004 0.000 0.206 125 L C 2.262 179.147 176.870 0.025 0.000 1.074 125 L CA 2.057 56.907 54.840 0.016 0.000 0.745 125 L CB -1.001 41.067 42.059 0.015 0.000 0.898 125 L HN 0.267 nan 8.230 nan 0.000 0.433 126 D N -0.924 119.498 120.400 0.038 0.000 2.182 126 D HA -0.189 4.448 4.640 -0.004 0.000 0.201 126 D C 1.919 178.252 176.300 0.055 0.000 0.986 126 D CA 1.343 55.385 54.000 0.070 0.000 0.847 126 D CB 0.033 40.881 40.800 0.079 0.000 0.942 126 D HN 0.515 nan 8.370 nan 0.000 0.467 127 G N 0.988 109.804 108.800 0.028 0.000 2.404 127 G HA2 0.024 3.982 3.960 -0.004 0.000 0.215 127 G HA3 0.024 3.982 3.960 -0.004 0.000 0.215 127 G C 0.967 175.856 174.900 -0.018 0.000 1.174 127 G CA 0.956 46.057 45.100 0.002 0.000 0.780 127 G HN 0.520 nan 8.290 nan 0.000 0.537 131 S N 0.600 116.242 115.700 -0.097 0.000 2.383 131 S HA -0.001 4.466 4.470 -0.004 0.000 0.227 131 S C 1.644 176.215 174.600 -0.048 0.000 1.026 131 S CA 1.067 59.230 58.200 -0.061 0.000 0.981 131 S CB -0.194 62.983 63.200 -0.037 0.000 0.818 131 S HN 0.349 nan 8.310 nan 0.000 0.472 132 L N 2.073 123.269 121.223 -0.045 0.000 2.046 132 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 132 L C 2.334 179.182 176.870 -0.037 0.000 1.077 132 L CA 1.860 56.681 54.840 -0.032 0.000 0.747 132 L CB -0.889 41.155 42.059 -0.025 0.000 0.896 132 L HN 0.211 nan 8.230 nan 0.000 0.432 133 Q N -0.234 119.533 119.800 -0.054 0.000 2.050 133 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 133 Q C 2.112 178.086 176.000 -0.042 0.000 0.980 133 Q CA 2.080 57.853 55.803 -0.050 0.000 0.840 133 Q CB -1.033 27.659 28.738 -0.077 0.000 0.898 133 Q HN 0.484 nan 8.270 nan 0.000 0.424 134 G N -0.410 108.357 108.800 -0.054 0.000 2.498 134 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.219 134 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.219 134 G C 1.349 176.241 174.900 -0.014 0.000 1.119 134 G CA 0.741 45.820 45.100 -0.035 0.000 0.766 134 G HN 0.519 nan 8.290 nan 0.000 0.552 135 A N 0.831 123.645 122.820 -0.011 0.000 2.067 135 A HA 0.222 4.539 4.320 -0.004 0.000 0.217 135 A C 2.135 179.734 177.584 0.026 0.000 1.156 135 A CA 1.121 53.164 52.037 0.010 0.000 0.683 135 A CB -0.229 18.776 19.000 0.008 0.000 0.808 135 A HN 0.772 nan 8.150 nan 0.000 0.455 136 I N -5.051 115.523 120.570 0.006 0.000 4.025 136 I HA 0.262 4.429 4.170 -0.004 0.000 0.336 136 I C 0.918 177.042 176.117 0.011 0.000 1.390 136 I CA 0.057 61.362 61.300 0.008 0.000 1.099 136 I CB -0.277 37.702 38.000 -0.035 0.000 1.049 136 I HN 0.079 nan 8.210 nan 0.000 0.394 137 N N 2.517 121.222 118.700 0.009 0.000 2.205 137 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 137 N C 0.621 176.139 175.510 0.014 0.000 1.015 137 N CA 1.482 54.536 53.050 0.006 0.000 0.862 137 N CB 0.005 38.492 38.487 0.001 0.000 0.986 137 N HN 0.600 nan 8.380 nan 0.000 0.429 138 D N 0.645 121.062 120.400 0.028 0.000 2.561 138 D HA -0.016 4.621 4.640 -0.004 0.000 0.232 138 D C 1.085 177.416 176.300 0.052 0.000 1.198 138 D CA -0.008 54.009 54.000 0.029 0.000 0.826 138 D CB -0.007 40.806 40.800 0.023 0.000 0.992 138 D HN 0.194 nan 8.370 nan 0.000 0.490 139 K N 1.034 121.469 120.400 0.057 0.000 1.991 139 K HA -0.203 4.114 4.320 -0.004 0.000 0.212 139 K C 0.894 177.512 176.600 0.029 0.000 1.049 139 K CA 1.543 57.878 56.287 0.080 0.000 0.932 139 K CB 0.029 32.536 32.500 0.013 0.000 0.717 139 K HN -0.099 nan 8.250 nan 0.000 0.441 140 D N 0.610 121.008 120.400 -0.003 0.000 2.106 140 D HA -0.196 4.442 4.640 -0.004 0.000 0.191 140 D C 1.912 178.193 176.300 -0.032 0.000 0.997 140 D CA 1.651 55.637 54.000 -0.024 0.000 0.834 140 D CB -0.489 40.301 40.800 -0.017 0.000 0.956 140 D HN 0.430 nan 8.370 nan 0.000 0.448 141 A N 0.569 123.377 122.820 -0.019 0.000 1.892 141 A HA -0.223 4.094 4.320 -0.004 0.000 0.218 141 A C 2.433 179.992 177.584 -0.042 0.000 1.188 141 A CA 2.631 54.654 52.037 -0.022 0.000 0.631 141 A CB -1.097 17.895 19.000 -0.013 0.000 0.822 141 A HN 0.263 nan 8.150 nan 0.000 0.447 142 T N 0.109 114.631 114.554 -0.053 0.000 2.684 142 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 142 T C 1.729 176.311 174.700 -0.197 0.000 1.036 142 T CA 1.540 63.569 62.100 -0.118 0.000 1.148 142 T CB -0.350 68.412 68.868 -0.176 0.000 0.863 142 T HN 0.195 nan 8.240 nan 0.000 0.436 143 L N 1.638 122.704 121.223 -0.262 0.000 2.127 143 L HA -0.046 4.292 4.340 -0.004 0.000 0.211 143 L C 2.333 179.078 176.870 -0.209 0.000 1.089 143 L CA 1.593 56.137 54.840 -0.493 0.000 0.757 143 L CB -0.629 41.233 42.059 -0.328 0.000 0.899 143 L HN 0.386 nan 8.230 nan 0.000 0.434 144 R N -1.182 119.271 120.500 -0.079 0.000 2.388 144 R HA 0.110 4.447 4.340 -0.004 0.000 0.247 144 R C 0.447 176.762 176.300 0.025 0.000 0.931 144 R CA -0.152 55.945 56.100 -0.004 0.000 1.082 144 R CB -0.438 29.856 30.300 -0.010 0.000 1.135 144 R HN 0.193 nan 8.270 nan 0.000 0.525 145 N N 1.571 120.292 118.700 0.035 0.000 2.473 145 N HA -0.035 4.702 4.740 -0.004 0.000 0.291 145 N C 0.429 175.986 175.510 0.079 0.000 1.083 145 N CA -0.194 52.881 53.050 0.041 0.000 0.951 145 N CB 1.719 40.215 38.487 0.015 0.000 1.164 145 N HN 0.109 nan 8.380 nan 0.000 0.480 146 Q N 2.779 122.605 119.800 0.043 0.000 2.181 146 Q HA -0.209 4.129 4.340 -0.004 0.000 0.205 146 Q C 0.825 176.836 176.000 0.019 0.000 0.980 146 Q CA 1.704 57.525 55.803 0.030 0.000 0.862 146 Q CB -0.137 28.606 28.738 0.009 0.000 0.905 146 Q HN 0.687 nan 8.270 nan 0.000 0.429 147 N N -0.573 118.137 118.700 0.017 0.000 2.364 147 N HA -0.183 4.555 4.740 -0.004 0.000 0.183 147 N C 1.399 176.906 175.510 -0.006 0.000 1.022 147 N CA 1.258 54.305 53.050 -0.006 0.000 0.883 147 N CB -0.202 38.277 38.487 -0.014 0.000 0.965 147 N HN 0.406 nan 8.380 nan 0.000 0.438 148 Y N -0.461 119.792 120.300 -0.078 0.000 2.266 148 Y HA 0.149 4.697 4.550 -0.004 0.000 0.294 148 Y C 1.716 177.593 175.900 -0.038 0.000 1.127 148 Y CA 0.466 58.515 58.100 -0.085 0.000 1.140 148 Y CB -0.386 38.008 38.460 -0.110 0.000 1.071 148 Y HN -0.092 nan 8.280 nan 0.000 0.525 149 L N 0.940 122.207 121.223 0.073 0.000 2.043 149 L HA -0.244 4.093 4.340 -0.004 0.000 0.212 149 L C 1.323 178.120 176.870 -0.122 0.000 1.075 149 L CA 1.916 56.754 54.840 -0.004 0.000 0.752 149 L CB -1.272 40.843 42.059 0.093 0.000 0.891 149 L HN 0.354 nan 8.230 nan 0.000 0.432 150 D N -0.549 119.796 120.400 -0.093 0.000 2.328 150 D HA 0.155 4.792 4.640 -0.004 0.000 0.221 150 D C 0.889 177.119 176.300 -0.117 0.000 1.072 150 D CA 0.176 54.124 54.000 -0.087 0.000 0.850 150 D CB 0.292 41.062 40.800 -0.049 0.000 0.922 150 D HN 0.185 nan 8.370 nan 0.000 0.516 151 A N 0.790 123.498 122.820 -0.187 0.000 2.386 151 A HA 0.115 4.433 4.320 -0.004 0.000 0.248 151 A C 0.302 177.790 177.584 -0.161 0.000 1.082 151 A CA -0.421 51.510 52.037 -0.177 0.000 0.789 151 A CB 0.459 19.317 19.000 -0.237 0.000 1.025 151 A HN -0.068 nan 8.150 nan 0.000 0.490 152 D N 0.660 120.996 120.400 -0.106 0.000 2.478 152 D HA 0.002 4.639 4.640 -0.004 0.000 0.234 152 D C 1.123 177.368 176.300 -0.092 0.000 1.154 152 D CA 0.401 54.353 54.000 -0.079 0.000 0.874 152 D CB 0.563 41.332 40.800 -0.051 0.000 1.198 152 D HN 0.728 nan 8.370 nan 0.000 0.455 153 E N 1.182 121.341 120.200 -0.070 0.000 2.070 153 E HA -0.235 4.112 4.350 -0.004 0.000 0.197 153 E C 1.802 178.379 176.600 -0.038 0.000 1.004 153 E CA 2.120 58.485 56.400 -0.058 0.000 0.805 153 E CB -0.131 29.549 29.700 -0.034 0.000 0.744 153 E HN 0.457 nan 8.360 nan 0.000 0.451 154 S N -0.198 115.487 115.700 -0.025 0.000 2.382 154 S HA -0.166 4.302 4.470 -0.004 0.000 0.228 154 S C 1.822 176.424 174.600 0.004 0.000 1.027 154 S CA 1.196 59.392 58.200 -0.006 0.000 0.991 154 S CB -0.273 62.925 63.200 -0.005 0.000 0.823 154 S HN 0.230 nan 8.310 nan 0.000 0.469 155 K N 0.845 121.237 120.400 -0.014 0.000 2.103 155 K HA 0.113 4.431 4.320 -0.004 0.000 0.204 155 K C 2.620 179.238 176.600 0.030 0.000 1.052 155 K CA 0.758 57.047 56.287 0.003 0.000 0.945 155 K CB -0.160 32.324 32.500 -0.028 0.000 0.722 155 K HN 0.322 nan 8.250 nan 0.000 0.443 156 R N 0.945 121.416 120.500 -0.048 0.000 2.075 156 R HA -0.110 4.227 4.340 -0.004 0.000 0.232 156 R C 2.150 178.559 176.300 0.181 0.000 1.126 156 R CA 1.543 57.623 56.100 -0.033 0.000 0.963 156 R CB -0.282 29.826 30.300 -0.320 0.000 0.858 156 R HN 0.168 nan 8.270 nan 0.000 0.435 157 N N 0.652 119.407 118.700 0.091 0.000 2.084 157 N HA -0.158 4.579 4.740 -0.004 0.000 0.190 157 N C 1.605 177.173 175.510 0.098 0.000 1.030 157 N CA 1.734 54.839 53.050 0.091 0.000 0.849 157 N CB -0.141 38.373 38.487 0.046 0.000 1.012 157 N HN 0.212 nan 8.380 nan 0.000 0.423 158 A N -0.650 122.228 122.820 0.097 0.000 1.908 158 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 158 A C 2.225 179.887 177.584 0.130 0.000 1.181 158 A CA 1.559 53.652 52.037 0.092 0.000 0.627 158 A CB -1.259 17.791 19.000 0.083 0.000 0.818 158 A HN 0.648 nan 8.150 nan 0.000 0.445 159 Y N -0.222 120.125 120.300 0.080 0.000 2.263 159 Y HA -0.096 4.452 4.550 -0.005 0.000 0.292 159 Y C 2.781 178.731 175.900 0.082 0.000 1.130 159 Y CA 2.048 60.205 58.100 0.095 0.000 1.179 159 Y CB -0.277 38.282 38.460 0.164 0.000 0.998 159 Y HN 0.285 nan 8.280 nan 0.000 0.532 160 T N -0.654 113.934 114.554 0.057 0.000 2.904 160 T HA -0.160 4.187 4.350 -0.004 0.000 0.267 160 T C 1.735 176.381 174.700 -0.090 0.000 1.059 160 T CA 1.605 63.670 62.100 -0.058 0.000 1.137 160 T CB -0.117 68.810 68.868 0.098 0.000 0.879 160 T HN 0.449 nan 8.240 nan 0.000 0.467 161 Q N 0.343 120.122 119.800 -0.035 0.000 2.049 161 Q HA 0.198 4.536 4.340 -0.004 0.000 0.198 161 Q C 2.377 178.337 176.000 -0.067 0.000 0.971 161 Q CA 1.652 57.435 55.803 -0.034 0.000 0.833 161 Q CB -0.520 28.216 28.738 -0.003 0.000 0.896 161 Q HN 0.562 nan 8.270 nan 0.000 0.434 162 A N -0.660 122.111 122.820 -0.082 0.000 1.902 162 A HA -0.137 4.180 4.320 -0.004 0.000 0.217 162 A C 2.228 179.721 177.584 -0.151 0.000 1.181 162 A CA 1.580 53.562 52.037 -0.091 0.000 0.623 162 A CB -0.805 18.162 19.000 -0.057 0.000 0.818 162 A HN 0.275 nan 8.150 nan 0.000 0.443 163 V N -0.385 119.358 119.914 -0.283 0.000 2.270 163 V HA -0.221 3.897 4.120 -0.004 0.000 0.245 163 V C 2.761 178.754 176.094 -0.168 0.000 1.043 163 V CA 2.499 64.620 62.300 -0.298 0.000 1.014 163 V CB -1.250 30.268 31.823 -0.508 0.000 0.645 163 V HN 0.598 nan 8.190 nan 0.000 0.447 164 T N 0.435 114.903 114.554 -0.142 0.000 2.759 164 T HA -0.183 4.165 4.350 -0.004 0.000 0.269 164 T C 2.019 176.682 174.700 -0.063 0.000 1.042 164 T CA 1.621 63.670 62.100 -0.086 0.000 1.140 164 T CB -0.438 68.392 68.868 -0.064 0.000 0.864 164 T HN 0.567 nan 8.240 nan 0.000 0.455 165 A N 1.342 124.125 122.820 -0.062 0.000 1.933 165 A HA 0.178 4.496 4.320 -0.004 0.000 0.218 165 A C 2.639 180.198 177.584 -0.040 0.000 1.175 165 A CA 1.762 53.774 52.037 -0.042 0.000 0.628 165 A CB -1.031 17.948 19.000 -0.036 0.000 0.814 165 A HN 0.509 nan 8.150 nan 0.000 0.444 166 A N -0.026 122.762 122.820 -0.054 0.000 1.898 166 A HA -0.158 4.159 4.320 -0.004 0.000 0.216 166 A C 1.885 179.446 177.584 -0.038 0.000 1.181 166 A CA 1.584 53.594 52.037 -0.045 0.000 0.620 166 A CB -0.523 18.442 19.000 -0.058 0.000 0.819 166 A HN 0.635 nan 8.150 nan 0.000 0.442 167 E N -0.636 119.537 120.200 -0.046 0.000 2.150 167 E HA -0.091 4.256 4.350 -0.004 0.000 0.193 167 E C 2.018 178.605 176.600 -0.023 0.000 0.985 167 E CA 0.676 57.056 56.400 -0.034 0.000 0.814 167 E CB -0.301 29.374 29.700 -0.041 0.000 0.752 167 E HN 0.618 nan 8.360 nan 0.000 0.466 168 G N 1.032 109.818 108.800 -0.024 0.000 2.421 168 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.217 168 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.217 168 G C 1.558 176.452 174.900 -0.011 0.000 1.143 168 G CA 0.218 45.308 45.100 -0.016 0.000 0.784 168 G HN 0.118 nan 8.290 nan 0.000 0.541 169 I N 0.058 120.620 120.570 -0.012 0.000 2.500 169 I HA 0.032 4.199 4.170 -0.004 0.000 0.252 169 I C 2.379 178.496 176.117 0.000 0.000 1.142 169 I CA 0.447 61.743 61.300 -0.006 0.000 1.451 169 I CB 0.021 38.015 38.000 -0.009 0.000 1.093 169 I HN 0.111 nan 8.210 nan 0.000 0.430 170 L N -0.043 121.180 121.223 -0.001 0.000 2.313 170 L HA -0.038 4.299 4.340 -0.004 0.000 0.214 170 L C 1.252 178.133 176.870 0.018 0.000 1.119 170 L CA 0.192 55.038 54.840 0.011 0.000 0.809 170 L CB -0.435 41.627 42.059 0.006 0.000 0.933 170 L HN 0.260 nan 8.230 nan 0.000 0.449 171 N N 1.519 120.224 118.700 0.008 0.000 2.429 171 N HA -0.080 4.658 4.740 -0.004 0.000 0.271 171 N C 0.825 176.340 175.510 0.008 0.000 1.272 171 N CA 0.406 53.460 53.050 0.008 0.000 0.921 171 N CB 0.910 39.397 38.487 0.001 0.000 1.128 171 N HN 0.173 nan 8.380 nan 0.000 0.481 172 K N 2.827 123.233 120.400 0.011 0.000 2.103 172 K HA -0.210 4.107 4.320 -0.004 0.000 0.207 172 K C 1.231 177.831 176.600 -0.000 0.000 1.048 172 K CA 1.636 57.926 56.287 0.005 0.000 0.930 172 K CB 0.257 32.755 32.500 -0.003 0.000 0.716 172 K HN 0.565 nan 8.250 nan 0.000 0.444 173 Q N -0.979 118.820 119.800 -0.001 0.000 2.137 173 Q HA -0.060 4.278 4.340 -0.004 0.000 0.198 173 Q C 1.884 177.883 176.000 -0.002 0.000 0.960 173 Q CA 1.744 57.545 55.803 -0.003 0.000 0.847 173 Q CB 0.169 28.904 28.738 -0.004 0.000 0.915 173 Q HN 0.444 nan 8.270 nan 0.000 0.448 174 T N -3.833 110.720 114.554 -0.002 0.000 2.990 174 T HA 0.283 4.630 4.350 -0.004 0.000 0.249 174 T C 1.100 175.799 174.700 -0.002 0.000 1.039 174 T CA 0.082 62.181 62.100 -0.002 0.000 1.036 174 T CB -0.175 68.691 68.868 -0.003 0.000 0.994 174 T HN 0.173 nan 8.240 nan 0.000 0.489 175 G N 0.888 109.688 108.800 -0.000 0.000 2.484 175 G HA2 0.459 4.417 3.960 -0.004 0.000 0.235 175 G HA3 0.459 4.417 3.960 -0.004 0.000 0.235 175 G C 0.533 175.433 174.900 0.000 0.000 1.282 175 G CA -0.163 44.937 45.100 0.000 0.000 0.857 175 G HN 0.543 nan 8.290 nan 0.000 0.571 176 G N -0.662 108.138 108.800 -0.000 0.000 2.509 176 G HA2 0.219 4.176 3.960 -0.004 0.000 0.269 176 G HA3 0.219 4.176 3.960 -0.004 0.000 0.269 176 G C 0.412 175.313 174.900 0.001 0.000 1.416 176 G CA -0.718 44.382 45.100 -0.000 0.000 1.052 176 G HN 0.715 nan 8.290 nan 0.000 0.542 177 N N 0.160 118.860 118.700 0.001 0.000 3.298 177 N HA 0.113 4.850 4.740 -0.004 0.000 0.292 177 N C -0.317 175.194 175.510 0.002 0.000 1.271 177 N CA -0.318 52.733 53.050 0.002 0.000 1.184 177 N CB -0.088 38.400 38.487 0.001 0.000 1.452 177 N HN 0.250 nan 8.380 nan 0.000 0.534 178 T N 1.053 115.608 114.554 0.003 0.000 2.834 178 T HA 0.020 4.367 4.350 -0.004 0.000 0.298 178 T C 0.865 175.567 174.700 0.003 0.000 0.966 178 T CA -0.454 61.647 62.100 0.002 0.000 1.141 178 T CB 0.975 69.844 68.868 0.001 0.000 0.905 178 T HN 0.478 nan 8.240 nan 0.000 0.535 179 S N 3.245 118.947 115.700 0.002 0.000 2.589 179 S HA 0.174 4.642 4.470 -0.004 0.000 0.265 179 S C 1.513 176.115 174.600 0.003 0.000 1.342 179 S CA -0.752 57.450 58.200 0.003 0.000 1.005 179 S CB 0.765 63.966 63.200 0.002 0.000 0.909 179 S HN 0.584 nan 8.310 nan 0.000 0.555 180 K N 1.257 121.659 120.400 0.003 0.000 2.032 180 K HA -0.116 4.201 4.320 -0.004 0.000 0.209 180 K C 2.356 178.957 176.600 0.002 0.000 1.048 180 K CA 1.842 58.131 56.287 0.003 0.000 0.927 180 K CB -1.398 31.104 32.500 0.003 0.000 0.712 180 K HN 0.826 nan 8.250 nan 0.000 0.441 181 A N 1.663 124.484 122.820 0.002 0.000 1.908 181 A HA -0.188 4.129 4.320 -0.004 0.000 0.218 181 A C 1.846 179.430 177.584 0.001 0.000 1.181 181 A CA 2.059 54.097 52.037 0.001 0.000 0.627 181 A CB -0.486 18.515 19.000 0.002 0.000 0.818 181 A HN 0.381 nan 8.150 nan 0.000 0.445 182 D N -0.363 120.038 120.400 0.000 0.000 2.178 182 D HA -0.070 4.567 4.640 -0.004 0.000 0.202 182 D C 2.056 178.355 176.300 -0.002 0.000 0.974 182 D CA 1.270 55.270 54.000 -0.000 0.000 0.841 182 D CB -0.183 40.617 40.800 -0.001 0.000 0.953 182 D HN 0.257 nan 8.370 nan 0.000 0.478 183 V N 1.705 121.619 119.914 -0.001 0.000 2.343 183 V HA -0.201 3.916 4.120 -0.004 0.000 0.247 183 V C 1.926 178.018 176.094 -0.004 0.000 1.051 183 V CA 1.588 63.886 62.300 -0.003 0.000 1.036 183 V CB -0.329 31.493 31.823 -0.001 0.000 0.654 183 V HN 0.049 nan 8.190 nan 0.000 0.451 184 D N 0.109 120.508 120.400 -0.002 0.000 2.117 184 D HA -0.128 4.509 4.640 -0.004 0.000 0.198 184 D C 2.044 178.344 176.300 0.000 0.000 0.982 184 D CA 1.365 55.365 54.000 -0.001 0.000 0.828 184 D CB -0.450 40.350 40.800 0.000 0.000 0.967 184 D HN 0.560 nan 8.370 nan 0.000 0.464 185 N N 0.680 119.380 118.700 0.000 0.000 2.069 185 N HA -0.144 4.593 4.740 -0.004 0.000 0.191 185 N C 1.885 177.396 175.510 0.001 0.000 1.031 185 N CA 1.107 54.158 53.050 0.002 0.000 0.852 185 N CB -0.018 38.469 38.487 0.001 0.000 1.018 185 N HN 0.064 nan 8.380 nan 0.000 0.423 186 A N 1.310 124.128 122.820 -0.003 0.000 1.908 186 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 186 A C 2.129 179.709 177.584 -0.006 0.000 1.181 186 A CA 1.104 53.137 52.037 -0.008 0.000 0.627 186 A CB -0.685 18.308 19.000 -0.012 0.000 0.818 186 A HN 0.275 nan 8.150 nan 0.000 0.445 187 L N 0.507 121.727 121.223 -0.004 0.000 2.017 187 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 187 L C 1.809 178.685 176.870 0.009 0.000 1.073 187 L CA 2.246 57.085 54.840 -0.001 0.000 0.745 187 L CB -0.988 41.069 42.059 -0.003 0.000 0.894 187 L HN 0.350 nan 8.230 nan 0.000 0.432 188 N N 0.113 118.818 118.700 0.009 0.000 2.223 188 N HA -0.137 4.600 4.740 -0.004 0.000 0.185 188 N C 1.782 177.306 175.510 0.023 0.000 1.016 188 N CA 1.429 54.489 53.050 0.015 0.000 0.863 188 N CB -0.217 38.277 38.487 0.012 0.000 0.983 188 N HN 0.554 nan 8.380 nan 0.000 0.429 189 A N 0.869 123.701 122.820 0.019 0.000 1.877 189 A HA -0.079 4.239 4.320 -0.004 0.000 0.216 189 A C 2.561 180.172 177.584 0.046 0.000 1.186 189 A CA 1.241 53.293 52.037 0.026 0.000 0.620 189 A CB -0.788 18.219 19.000 0.011 0.000 0.822 189 A HN 0.089 nan 8.150 nan 0.000 0.443 190 V N -0.205 119.730 119.914 0.035 0.000 2.261 190 V HA -0.246 3.871 4.120 -0.004 0.000 0.246 190 V C 2.777 178.947 176.094 0.127 0.000 1.047 190 V CA 2.551 64.891 62.300 0.066 0.000 1.015 190 V CB -1.338 30.500 31.823 0.024 0.000 0.642 190 V HN 0.616 nan 8.190 nan 0.000 0.446 191 T N -0.306 114.295 114.554 0.079 0.000 2.652 191 T HA -0.237 4.110 4.350 -0.004 0.000 0.267 191 T C 2.074 176.815 174.700 0.069 0.000 1.039 191 T CA 1.803 63.944 62.100 0.069 0.000 1.153 191 T CB -0.271 68.621 68.868 0.040 0.000 0.863 191 T HN 0.401 nan 8.240 nan 0.000 0.428 192 R N 0.760 121.296 120.500 0.060 0.000 2.092 192 R HA 0.076 4.413 4.340 -0.004 0.000 0.231 192 R C 2.807 179.149 176.300 0.071 0.000 1.119 192 R CA 1.198 57.330 56.100 0.052 0.000 0.970 192 R CB -0.420 29.904 30.300 0.040 0.000 0.864 192 R HN 0.366 nan 8.270 nan 0.000 0.440 193 A N 1.194 124.083 122.820 0.114 0.000 1.898 193 A HA -0.179 4.138 4.320 -0.004 0.000 0.216 193 A C 2.029 179.715 177.584 0.170 0.000 1.181 193 A CA 1.304 53.440 52.037 0.165 0.000 0.620 193 A CB -0.292 18.849 19.000 0.234 0.000 0.819 193 A HN 0.187 nan 8.150 nan 0.000 0.442 194 K N -0.407 120.108 120.400 0.191 0.000 2.057 194 K HA -0.027 4.290 4.320 -0.004 0.000 0.206 194 K C 2.066 178.642 176.600 -0.040 0.000 1.050 194 K CA 1.069 57.348 56.287 -0.014 0.000 0.935 194 K CB -0.268 32.262 32.500 0.050 0.000 0.715 194 K HN 0.369 nan 8.250 nan 0.000 0.439 195 A N 0.579 123.405 122.820 0.010 0.000 2.067 195 A HA -0.004 4.313 4.320 -0.004 0.000 0.219 195 A C 2.087 179.668 177.584 -0.005 0.000 1.158 195 A CA 1.493 53.529 52.037 -0.002 0.000 0.661 195 A CB -0.400 18.606 19.000 0.011 0.000 0.801 195 A HN 0.434 nan 8.150 nan 0.000 0.452 196 A N -0.815 122.009 122.820 0.007 0.000 2.067 196 A HA 0.324 4.642 4.320 -0.004 0.000 0.217 196 A C 0.692 178.267 177.584 -0.015 0.000 1.156 196 A CA 0.018 52.057 52.037 0.004 0.000 0.683 196 A CB -0.360 18.653 19.000 0.022 0.000 0.808 196 A HN 0.333 nan 8.150 nan 0.000 0.455 197 L N 2.037 123.241 121.223 -0.032 0.000 2.667 197 L HA -0.063 4.274 4.340 -0.004 0.000 0.278 197 L C 0.768 177.608 176.870 -0.051 0.000 1.217 197 L CA 0.538 55.344 54.840 -0.058 0.000 0.935 197 L CB -0.415 41.593 42.059 -0.085 0.000 1.193 197 L HN 0.618 nan 8.230 nan 0.000 0.493 198 N N 1.565 120.231 118.700 -0.056 0.000 2.401 198 N HA 0.089 4.827 4.740 -0.004 0.000 0.264 198 N C 1.176 176.656 175.510 -0.050 0.000 1.238 198 N CA 0.359 53.382 53.050 -0.045 0.000 0.889 198 N CB 0.213 38.679 38.487 -0.036 0.000 1.196 198 N HN 0.564 nan 8.380 nan 0.000 0.511 199 G N 0.668 109.432 108.800 -0.061 0.000 2.450 199 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.220 199 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.220 199 G C 1.473 176.350 174.900 -0.037 0.000 1.130 199 G CA 1.057 46.123 45.100 -0.058 0.000 0.760 199 G HN 0.510 nan 8.290 nan 0.000 0.557 200 A N 0.692 123.494 122.820 -0.030 0.000 1.902 200 A HA 0.016 4.333 4.320 -0.004 0.000 0.217 200 A C 2.246 179.817 177.584 -0.022 0.000 1.181 200 A CA 2.117 54.141 52.037 -0.023 0.000 0.623 200 A CB -0.311 18.677 19.000 -0.020 0.000 0.818 200 A HN 0.302 nan 8.150 nan 0.000 0.443 201 E N 0.606 120.792 120.200 -0.023 0.000 2.072 201 E HA -0.109 4.238 4.350 -0.004 0.000 0.191 201 E C 1.906 178.493 176.600 -0.022 0.000 0.985 201 E CA 1.136 57.524 56.400 -0.021 0.000 0.801 201 E CB -0.318 29.370 29.700 -0.020 0.000 0.750 201 E HN 0.571 nan 8.360 nan 0.000 0.452 202 N N 0.317 119.001 118.700 -0.027 0.000 2.149 202 N HA -0.164 4.573 4.740 -0.004 0.000 0.188 202 N C 1.770 177.266 175.510 -0.024 0.000 1.019 202 N CA 0.724 53.757 53.050 -0.028 0.000 0.857 202 N CB -0.318 38.148 38.487 -0.037 0.000 0.997 202 N HN 0.135 nan 8.380 nan 0.000 0.426 203 L N 1.780 122.989 121.223 -0.024 0.000 2.027 203 L HA -0.069 4.269 4.340 -0.004 0.000 0.206 203 L C 2.127 178.986 176.870 -0.017 0.000 1.074 203 L CA 1.555 56.383 54.840 -0.021 0.000 0.745 203 L CB -0.309 41.738 42.059 -0.020 0.000 0.898 203 L HN 0.020 nan 8.230 nan 0.000 0.433 204 R N -0.661 119.829 120.500 -0.016 0.000 2.115 204 R HA -0.083 4.255 4.340 -0.004 0.000 0.230 204 R C 1.904 178.197 176.300 -0.012 0.000 1.111 204 R CA 1.238 57.330 56.100 -0.013 0.000 0.976 204 R CB -0.559 29.734 30.300 -0.011 0.000 0.870 204 R HN 0.424 nan 8.270 nan 0.000 0.445 205 N N 0.981 119.673 118.700 -0.013 0.000 2.188 205 N HA -0.079 4.658 4.740 -0.004 0.000 0.184 205 N C 1.584 177.087 175.510 -0.011 0.000 1.018 205 N CA 1.376 54.419 53.050 -0.012 0.000 0.858 205 N CB -0.206 38.273 38.487 -0.014 0.000 0.989 205 N HN 0.210 nan 8.380 nan 0.000 0.426 206 A N 1.090 123.902 122.820 -0.014 0.000 1.897 206 A HA -0.078 4.240 4.320 -0.004 0.000 0.215 206 A C 2.054 179.631 177.584 -0.011 0.000 1.181 206 A CA 1.157 53.186 52.037 -0.013 0.000 0.620 206 A CB -0.258 18.732 19.000 -0.016 0.000 0.821 206 A HN 0.193 nan 8.150 nan 0.000 0.443 207 K N -0.303 120.089 120.400 -0.012 0.000 2.026 207 K HA -0.139 4.179 4.320 -0.004 0.000 0.208 207 K C 2.300 178.897 176.600 -0.006 0.000 1.048 207 K CA 1.966 58.247 56.287 -0.011 0.000 0.929 207 K CB -0.518 31.975 32.500 -0.012 0.000 0.713 207 K HN 0.722 nan 8.250 nan 0.000 0.439 208 T N -1.154 113.397 114.554 -0.005 0.000 2.746 208 T HA -0.155 4.192 4.350 -0.004 0.000 0.267 208 T C 2.180 176.878 174.700 -0.003 0.000 1.039 208 T CA 1.713 63.811 62.100 -0.003 0.000 1.142 208 T CB -0.387 68.478 68.868 -0.003 0.000 0.866 208 T HN 0.107 nan 8.240 nan 0.000 0.444 209 S N 1.432 117.129 115.700 -0.005 0.000 2.368 209 S HA 0.054 4.521 4.470 -0.004 0.000 0.225 209 S C 2.437 177.035 174.600 -0.004 0.000 1.030 209 S CA 1.222 59.419 58.200 -0.005 0.000 0.999 209 S CB -0.914 62.282 63.200 -0.006 0.000 0.844 209 S HN 0.736 nan 8.310 nan 0.000 0.459 210 A N 0.457 123.274 122.820 -0.004 0.000 1.898 210 A HA -0.012 4.306 4.320 -0.004 0.000 0.216 210 A C 2.368 179.952 177.584 -0.000 0.000 1.181 210 A CA 2.088 54.123 52.037 -0.003 0.000 0.620 210 A CB -1.529 17.468 19.000 -0.006 0.000 0.819 210 A HN 0.566 nan 8.150 nan 0.000 0.442 211 T N 0.993 115.548 114.554 0.001 0.000 2.720 211 T HA -0.152 4.195 4.350 -0.004 0.000 0.268 211 T C 1.843 176.546 174.700 0.004 0.000 1.037 211 T CA 1.592 63.694 62.100 0.005 0.000 1.144 211 T CB -0.424 68.448 68.868 0.006 0.000 0.864 211 T HN 0.514 nan 8.240 nan 0.000 0.444 212 N N 0.839 119.540 118.700 0.002 0.000 2.084 212 N HA -0.068 4.670 4.740 -0.004 0.000 0.190 212 N C 2.110 177.621 175.510 0.002 0.000 1.030 212 N CA 1.368 54.419 53.050 0.002 0.000 0.849 212 N CB -0.895 37.592 38.487 0.000 0.000 1.012 212 N HN 0.341 nan 8.380 nan 0.000 0.423 213 T N 2.491 117.045 114.554 0.001 0.000 2.759 213 T HA -0.063 4.284 4.350 -0.004 0.000 0.269 213 T C 1.936 176.637 174.700 0.002 0.000 1.042 213 T CA 0.560 62.661 62.100 0.001 0.000 1.140 213 T CB -0.036 68.832 68.868 -0.000 0.000 0.864 213 T HN 0.082 nan 8.240 nan 0.000 0.455 214 I N 2.201 122.773 120.570 0.003 0.000 2.072 214 I HA -0.143 4.024 4.170 -0.004 0.000 0.235 214 I C 2.194 178.314 176.117 0.005 0.000 1.058 214 I CA 1.353 62.656 61.300 0.005 0.000 1.320 214 I CB -1.422 36.583 38.000 0.008 0.000 1.047 214 I HN 0.202 nan 8.210 nan 0.000 0.397 215 N N 0.897 119.600 118.700 0.006 0.000 2.314 215 N HA -0.165 4.573 4.740 -0.004 0.000 0.191 215 N C 1.632 177.144 175.510 0.003 0.000 1.007 215 N CA 1.535 54.587 53.050 0.005 0.000 0.883 215 N CB -0.490 38.000 38.487 0.004 0.000 0.969 215 N HN 0.558 nan 8.380 nan 0.000 0.441 216 G N -0.684 108.118 108.800 0.003 0.000 2.944 216 G HA2 0.160 4.117 3.960 -0.004 0.000 0.220 216 G HA3 0.160 4.117 3.960 -0.004 0.000 0.220 216 G C 0.322 175.223 174.900 0.002 0.000 1.100 216 G CA -0.320 44.782 45.100 0.002 0.000 0.780 216 G HN 0.316 nan 8.290 nan 0.000 0.539 217 L N -0.193 121.032 121.223 0.002 0.000 2.530 217 L HA 0.458 4.795 4.340 -0.004 0.000 0.273 217 L C -1.569 175.302 176.870 0.002 0.000 1.141 217 L CA -1.286 53.555 54.840 0.002 0.000 0.905 217 L CB 0.767 42.827 42.059 0.002 0.000 1.202 217 L HN -0.228 nan 8.230 nan 0.000 0.473 218 P HA -0.136 nan 4.420 nan 0.000 0.221 218 P C -0.226 177.075 177.300 0.001 0.000 1.141 218 P CA 1.432 64.533 63.100 0.001 0.000 0.794 218 P CB -0.010 31.691 31.700 0.001 0.000 0.764 219 N N -1.315 117.386 118.700 0.002 0.000 2.538 219 N HA 0.190 4.927 4.740 -0.004 0.000 0.291 219 N C -0.161 175.351 175.510 0.002 0.000 1.323 219 N CA -0.063 52.988 53.050 0.002 0.000 0.934 219 N CB 0.417 38.905 38.487 0.001 0.000 1.255 219 N HN -0.017 nan 8.380 nan 0.000 0.509 220 L N -0.682 120.543 121.223 0.003 0.000 2.572 220 L HA 0.595 4.933 4.340 -0.004 0.000 0.236 220 L C -0.193 176.679 176.870 0.003 0.000 1.190 220 L CA -0.428 54.414 54.840 0.003 0.000 1.206 220 L CB 1.065 43.127 42.059 0.005 0.000 1.619 220 L HN 0.174 nan 8.230 nan 0.000 0.446 221 T N -3.061 111.495 114.554 0.004 0.000 2.916 221 T HA 0.258 4.605 4.350 -0.004 0.000 0.305 221 T C 0.361 175.063 174.700 0.003 0.000 1.119 221 T CA -0.450 61.651 62.100 0.003 0.000 1.008 221 T CB 2.112 70.981 68.868 0.002 0.000 1.129 221 T HN 0.596 nan 8.240 nan 0.000 0.480 222 Q N 0.665 120.466 119.800 0.002 0.000 2.217 222 Q HA -0.139 4.198 4.340 -0.004 0.000 0.209 222 Q C 1.059 177.060 176.000 0.001 0.000 0.988 222 Q CA 1.500 57.304 55.803 0.002 0.000 0.878 222 Q CB -0.189 28.549 28.738 -0.000 0.000 0.909 222 Q HN 0.760 nan 8.270 nan 0.000 0.424 223 L N -0.002 121.222 121.223 0.000 0.000 2.249 223 L HA -0.057 4.281 4.340 -0.004 0.000 0.207 223 L C 2.340 179.212 176.870 0.003 0.000 1.090 223 L CA 1.138 55.978 54.840 -0.001 0.000 0.802 223 L CB -0.483 41.575 42.059 -0.002 0.000 0.947 223 L HN 0.371 nan 8.230 nan 0.000 0.453 224 Q N 0.446 120.249 119.800 0.005 0.000 2.425 224 Q HA -0.080 4.257 4.340 -0.004 0.000 0.204 224 Q C 1.530 177.537 176.000 0.013 0.000 0.933 224 Q CA 1.142 56.950 55.803 0.008 0.000 0.939 224 Q CB 0.292 29.034 28.738 0.007 0.000 1.044 224 Q HN 0.179 nan 8.270 nan 0.000 0.513 225 K N -1.052 119.355 120.400 0.013 0.000 2.520 225 K HA 0.068 4.385 4.320 -0.004 0.000 0.206 225 K C 0.109 176.722 176.600 0.022 0.000 1.122 225 K CA 0.294 56.591 56.287 0.017 0.000 1.045 225 K CB 0.599 33.106 32.500 0.013 0.000 0.932 225 K HN 0.064 nan 8.250 nan 0.000 0.571 226 D N 0.624 121.035 120.400 0.018 0.000 2.289 226 D HA -0.004 4.633 4.640 -0.004 0.000 0.207 226 D C 1.044 177.365 176.300 0.036 0.000 0.966 226 D CA 1.027 55.037 54.000 0.018 0.000 0.868 226 D CB 0.293 41.094 40.800 0.003 0.000 0.943 226 D HN 0.220 nan 8.370 nan 0.000 0.514 227 N N -0.954 117.771 118.700 0.041 0.000 2.392 227 N HA 0.005 4.742 4.740 -0.004 0.000 0.177 227 N C 1.216 176.790 175.510 0.107 0.000 1.066 227 N CA -0.144 52.954 53.050 0.080 0.000 0.895 227 N CB 0.446 38.963 38.487 0.049 0.000 0.988 227 N HN 0.012 nan 8.380 nan 0.000 0.457 228 L N 1.500 122.760 121.223 0.062 0.000 2.209 228 L HA 0.069 4.406 4.340 -0.004 0.000 0.207 228 L C 1.696 178.591 176.870 0.042 0.000 1.094 228 L CA 1.519 56.384 54.840 0.043 0.000 0.790 228 L CB -0.123 41.950 42.059 0.025 0.000 0.932 228 L HN -0.072 nan 8.230 nan 0.000 0.447 229 K N -1.473 118.959 120.400 0.053 0.000 2.097 229 K HA -0.215 4.102 4.320 -0.004 0.000 0.206 229 K C 2.113 178.757 176.600 0.073 0.000 1.049 229 K CA 1.382 57.698 56.287 0.048 0.000 0.933 229 K CB -0.389 32.139 32.500 0.047 0.000 0.717 229 K HN 0.486 nan 8.250 nan 0.000 0.442 230 H N 1.420 120.489 119.070 -0.002 0.000 2.353 230 H HA -0.127 4.427 4.556 -0.004 0.000 0.300 230 H C 1.836 177.163 175.328 -0.002 0.000 1.090 230 H CA 1.637 57.684 56.048 -0.002 0.000 1.327 230 H CB 0.339 30.100 29.762 -0.001 0.000 1.383 230 H HN 0.280 nan 8.280 nan 0.000 0.508 231 Q N 0.082 119.833 119.800 -0.082 0.000 2.084 231 Q HA -0.104 4.233 4.340 -0.004 0.000 0.202 231 Q C 2.671 178.606 176.000 -0.108 0.000 0.978 231 Q CA 1.500 57.221 55.803 -0.137 0.000 0.844 231 Q CB 0.125 28.838 28.738 -0.041 0.000 0.898 231 Q HN 0.282 nan 8.270 nan 0.000 0.426 232 V N 0.963 120.845 119.914 -0.054 0.000 2.287 232 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 232 V C 1.996 178.060 176.094 -0.050 0.000 1.053 232 V CA 2.051 64.328 62.300 -0.038 0.000 1.027 232 V CB -0.437 31.378 31.823 -0.014 0.000 0.646 232 V HN 0.286 nan 8.190 nan 0.000 0.447 233 E N -0.310 119.857 120.200 -0.054 0.000 2.204 233 E HA -0.191 4.156 4.350 -0.004 0.000 0.195 233 E C 2.228 178.779 176.600 -0.082 0.000 0.990 233 E CA 1.005 57.376 56.400 -0.048 0.000 0.821 233 E CB -0.166 29.526 29.700 -0.013 0.000 0.750 233 E HN 0.597 nan 8.360 nan 0.000 0.477 234 Q N -0.645 119.064 119.800 -0.152 0.000 2.451 234 Q HA 0.199 4.537 4.340 -0.004 0.000 0.206 234 Q C 0.029 175.972 176.000 -0.095 0.000 0.947 234 Q CA 0.122 55.832 55.803 -0.155 0.000 0.937 234 Q CB 0.316 28.890 28.738 -0.273 0.000 1.025 234 Q HN 0.164 nan 8.270 nan 0.000 0.511 235 A N 0.617 123.393 122.820 -0.075 0.000 2.483 235 A HA -0.024 4.293 4.320 -0.004 0.000 0.238 235 A C 0.652 178.214 177.584 -0.037 0.000 1.070 235 A CA 0.132 52.139 52.037 -0.050 0.000 0.770 235 A CB 0.438 19.414 19.000 -0.040 0.000 1.008 235 A HN 0.297 nan 8.150 nan 0.000 0.497 236 Q N 0.011 119.794 119.800 -0.028 0.000 2.352 236 Q HA 0.054 4.391 4.340 -0.004 0.000 0.212 236 Q C -0.500 175.490 176.000 -0.016 0.000 0.888 236 Q CA 0.635 56.426 55.803 -0.021 0.000 0.934 236 Q CB 0.163 28.890 28.738 -0.017 0.000 1.093 236 Q HN 0.952 nan 8.270 nan 0.000 0.523 237 N N -3.217 115.472 118.700 -0.017 0.000 2.934 237 N HA 0.134 4.871 4.740 -0.004 0.000 0.253 237 N C 0.358 175.857 175.510 -0.017 0.000 1.466 237 N CA -0.628 52.413 53.050 -0.015 0.000 0.858 237 N CB 0.558 39.039 38.487 -0.010 0.000 1.459 237 N HN -0.311 nan 8.380 nan 0.000 0.532 238 V N -0.162 119.741 119.914 -0.018 0.000 2.343 238 V HA -0.222 3.896 4.120 -0.004 0.000 0.247 238 V C 2.295 178.379 176.094 -0.016 0.000 1.051 238 V CA 2.021 64.310 62.300 -0.019 0.000 1.036 238 V CB -0.972 30.838 31.823 -0.022 0.000 0.654 238 V HN 0.687 nan 8.190 nan 0.000 0.451 239 V N 0.038 119.944 119.914 -0.014 0.000 2.490 239 V HA -0.062 4.055 4.120 -0.004 0.000 0.250 239 V C 2.382 178.469 176.094 -0.012 0.000 1.061 239 V CA 2.187 64.480 62.300 -0.011 0.000 1.064 239 V CB -1.674 30.144 31.823 -0.008 0.000 0.670 239 V HN 0.412 nan 8.190 nan 0.000 0.461 240 G N 0.218 109.010 108.800 -0.014 0.000 2.418 240 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.217 240 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.217 240 G C 1.572 176.460 174.900 -0.019 0.000 1.158 240 G CA 1.265 46.355 45.100 -0.017 0.000 0.771 240 G HN 0.455 nan 8.290 nan 0.000 0.545 241 V N 1.429 121.332 119.914 -0.019 0.000 2.407 241 V HA -0.176 3.941 4.120 -0.004 0.000 0.248 241 V C 2.617 178.703 176.094 -0.014 0.000 1.055 241 V CA 1.960 64.249 62.300 -0.019 0.000 1.049 241 V CB -0.512 31.300 31.823 -0.018 0.000 0.662 241 V HN 0.291 nan 8.190 nan 0.000 0.455 242 N N 0.853 119.546 118.700 -0.013 0.000 2.244 242 N HA -0.080 4.657 4.740 -0.004 0.000 0.183 242 N C 1.869 177.374 175.510 -0.009 0.000 1.016 242 N CA 1.349 54.393 53.050 -0.010 0.000 0.866 242 N CB -0.692 37.789 38.487 -0.010 0.000 0.980 242 N HN 0.477 nan 8.380 nan 0.000 0.430 243 G N 0.622 109.416 108.800 -0.010 0.000 2.421 243 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.216 243 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.216 243 G C 1.639 176.535 174.900 -0.008 0.000 1.171 243 G CA 1.393 46.488 45.100 -0.008 0.000 0.775 243 G HN 0.319 nan 8.290 nan 0.000 0.543 244 V N -1.413 118.495 119.914 -0.010 0.000 2.515 244 V HA -0.001 4.116 4.120 -0.004 0.000 0.250 244 V C 2.506 178.597 176.094 -0.004 0.000 1.058 244 V CA 2.004 64.299 62.300 -0.008 0.000 1.064 244 V CB -0.466 31.349 31.823 -0.012 0.000 0.675 244 V HN 0.039 nan 8.190 nan 0.000 0.461 245 K N 0.827 121.224 120.400 -0.005 0.000 2.044 245 K HA -0.246 4.071 4.320 -0.004 0.000 0.210 245 K C 1.980 178.578 176.600 -0.002 0.000 1.049 245 K CA 2.297 58.583 56.287 -0.003 0.000 0.927 245 K CB -0.891 31.606 32.500 -0.005 0.000 0.713 245 K HN 0.648 nan 8.250 nan 0.000 0.443 246 D N 0.853 121.251 120.400 -0.002 0.000 2.309 246 D HA -0.093 4.545 4.640 -0.004 0.000 0.212 246 D C 0.370 176.670 176.300 -0.000 0.000 0.968 246 D CA 0.772 54.771 54.000 -0.001 0.000 0.882 246 D CB 0.068 40.867 40.800 -0.002 0.000 0.918 246 D HN 0.121 nan 8.370 nan 0.000 0.503 247 K N -0.785 119.615 120.400 0.000 0.000 3.025 247 K HA 0.202 4.519 4.320 -0.004 0.000 0.260 247 K C 1.130 177.731 176.600 0.003 0.000 1.023 247 K CA 0.154 56.443 56.287 0.002 0.000 1.194 247 K CB 0.369 32.871 32.500 0.003 0.000 1.094 247 K HN 0.111 nan 8.250 nan 0.000 0.460 248 G N -0.223 108.578 108.800 0.002 0.000 2.801 248 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.213 248 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.213 248 G C 0.102 175.003 174.900 0.002 0.000 1.052 248 G CA -0.101 45.000 45.100 0.002 0.000 0.868 248 G HN 0.236 nan 8.290 nan 0.000 0.589 249 N N 0.000 118.701 118.700 0.001 0.000 1.763 249 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 249 N CA 0.000 53.050 53.050 0.001 0.000 0.885 249 N CB 0.000 38.487 38.487 0.000 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667