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 1lgy_1_B DATA FIRST_RESID 5 DATA SEQUENCE KVVAATTAQI QEFTKYAGIA ATAYcRSVVP GNKWDCVQCQ KWVPDGKIIT DATA SEQUENCE TFTSLLSDTN GYVLRSDKQK TIYLVFRGTN SFRSAITDIV FNFSDYKPVK DATA SEQUENCE GAKVHAGFLS SYEQVVNDYF PVVQEQLTAH PTYKVIVTGH SLGGAQALLA DATA SEQUENCE GMDLYQREPR LSPKNLSIFT VGGPRVGNPT FAYYVESTGI PFQRTVHKRD DATA SEQUENCE IVPHVPPQSF GFLHPGVESW IKSGTSNVQI cTSEIETKDc SNSIVPFTSI DATA SEQUENCE LDHLSYFDIN EGScL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.616 176.600 0.027 0.000 0.988 5 K CA 0.000 56.299 56.287 0.020 0.000 0.838 5 K CB 0.000 32.510 32.500 0.017 0.000 1.064 6 V N 3.256 123.190 119.914 0.034 0.000 2.398 6 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 6 V C -0.172 175.951 176.094 0.048 0.000 1.014 6 V CA -0.824 61.504 62.300 0.047 0.000 0.838 6 V CB 1.623 33.478 31.823 0.053 0.000 1.018 6 V HN 0.072 nan 8.190 nan 0.000 0.432 7 V N 1.983 121.929 119.914 0.053 0.000 3.166 7 V HA 1.027 5.147 4.120 -0.000 0.000 0.317 7 V C 0.314 176.445 176.094 0.062 0.000 1.136 7 V CA -1.017 61.315 62.300 0.053 0.000 1.035 7 V CB 1.948 33.801 31.823 0.051 0.000 1.110 7 V HN 0.840 nan 8.190 nan 0.000 0.450 8 A N 0.885 123.739 122.820 0.056 0.000 2.309 8 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 8 A C 0.494 178.129 177.584 0.085 0.000 1.165 8 A CA -0.030 52.044 52.037 0.062 0.000 0.821 8 A CB 0.473 19.499 19.000 0.043 0.000 1.102 8 A HN 2.067 nan 8.150 nan 0.000 0.500 9 A N 2.190 125.081 122.820 0.120 0.000 2.425 9 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 9 A C 0.881 178.531 177.584 0.111 0.000 1.077 9 A CA 0.233 52.369 52.037 0.166 0.000 0.781 9 A CB -0.200 18.965 19.000 0.275 0.000 1.020 9 A HN 0.859 nan 8.150 nan 0.000 0.494 10 T N 0.222 114.827 114.554 0.085 0.000 2.814 10 T HA 0.360 4.710 4.350 -0.000 0.000 0.284 10 T C 2.021 176.740 174.700 0.031 0.000 0.998 10 T CA 0.395 62.520 62.100 0.042 0.000 0.935 10 T CB 0.770 69.650 68.868 0.019 0.000 1.167 10 T HN 0.931 nan 8.240 nan 0.000 0.545 11 T N -0.592 113.970 114.554 0.013 0.000 2.737 11 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 11 T C 2.245 176.927 174.700 -0.030 0.000 1.038 11 T CA 0.915 63.017 62.100 0.004 0.000 1.144 11 T CB -0.774 68.096 68.868 0.002 0.000 0.866 11 T HN 0.539 nan 8.240 nan 0.000 0.434 12 A N 1.687 124.483 122.820 -0.040 0.000 1.940 12 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 12 A C 2.458 179.957 177.584 -0.142 0.000 1.176 12 A CA 1.723 53.718 52.037 -0.071 0.000 0.631 12 A CB -0.800 18.170 19.000 -0.050 0.000 0.814 12 A HN 0.696 nan 8.150 nan 0.000 0.446 13 Q N -0.818 118.888 119.800 -0.156 0.000 2.096 13 Q HA 0.064 4.404 4.340 -0.000 0.000 0.197 13 Q C 1.934 177.647 176.000 -0.479 0.000 0.964 13 Q CA 1.112 56.693 55.803 -0.369 0.000 0.838 13 Q CB -0.199 28.420 28.738 -0.199 0.000 0.906 13 Q HN 0.709 nan 8.270 nan 0.000 0.444 14 I N 1.031 121.528 120.570 -0.122 0.000 2.567 14 I HA -0.287 3.883 4.170 -0.000 0.000 0.257 14 I C 2.078 178.069 176.117 -0.211 0.000 1.184 14 I CA 1.130 62.428 61.300 -0.003 0.000 1.451 14 I CB -0.091 37.977 38.000 0.114 0.000 1.089 14 I HN 0.279 nan 8.210 nan 0.000 0.441 15 Q N 0.202 119.874 119.800 -0.215 0.000 2.123 15 Q HA -0.175 4.164 4.340 -0.000 0.000 0.199 15 Q C 2.013 177.804 176.000 -0.349 0.000 0.966 15 Q CA 1.119 56.788 55.803 -0.224 0.000 0.845 15 Q CB -0.022 28.642 28.738 -0.124 0.000 0.907 15 Q HN 0.530 nan 8.270 nan 0.000 0.439 16 E N 0.189 120.158 120.200 -0.384 0.000 2.028 16 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 16 E C 1.687 178.127 176.600 -0.267 0.000 0.988 16 E CA 0.941 57.123 56.400 -0.364 0.000 0.799 16 E CB -0.034 29.455 29.700 -0.352 0.000 0.755 16 E HN 0.293 nan 8.360 nan 0.000 0.447 17 F N 0.874 120.786 119.950 -0.064 0.000 2.293 17 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 17 F C 2.516 178.063 175.800 -0.422 0.000 1.086 17 F CA 0.894 58.905 58.000 0.019 0.000 1.375 17 F CB -1.066 38.092 39.000 0.263 0.000 1.045 17 F HN -0.051 nan 8.300 nan 0.000 0.516 18 T N -0.151 113.922 114.554 -0.801 0.000 2.821 18 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 18 T C 2.044 176.217 174.700 -0.878 0.000 1.046 18 T CA 1.273 62.695 62.100 -1.131 0.000 1.139 18 T CB -0.129 68.213 68.868 -0.877 0.000 0.871 18 T HN 0.244 nan 8.240 nan 0.000 0.454 19 K N -0.014 119.741 120.400 -1.075 0.000 2.057 19 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 19 K C 1.704 177.504 176.600 -1.333 0.000 1.050 19 K CA 1.228 56.478 56.287 -1.729 0.000 0.935 19 K CB -0.157 31.507 32.500 -1.394 0.000 0.715 19 K HN 0.351 nan 8.250 nan 0.000 0.439 20 Y N 0.142 120.125 120.300 -0.527 0.000 2.457 20 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 20 Y C 2.183 177.998 175.900 -0.142 0.000 1.125 20 Y CA 0.691 58.622 58.100 -0.281 0.000 1.254 20 Y CB -0.178 38.156 38.460 -0.211 0.000 1.012 20 Y HN 0.176 nan 8.280 nan 0.000 0.555 21 A N -0.083 122.724 122.820 -0.022 0.000 1.969 21 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 21 A C 2.503 180.096 177.584 0.016 0.000 1.169 21 A CA 1.594 53.685 52.037 0.091 0.000 0.635 21 A CB -1.175 18.031 19.000 0.342 0.000 0.810 21 A HN 0.436 nan 8.150 nan 0.000 0.445 22 G N -0.714 107.982 108.800 -0.173 0.000 2.551 22 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 22 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 22 G C 1.422 176.328 174.900 0.010 0.000 1.137 22 G CA 0.759 45.839 45.100 -0.034 0.000 0.798 22 G HN 0.446 nan 8.290 nan 0.000 0.536 23 I N 0.809 121.302 120.570 -0.129 0.000 2.480 23 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 23 I C 3.097 179.313 176.117 0.166 0.000 1.124 23 I CA 0.655 61.991 61.300 0.060 0.000 1.444 23 I CB 0.109 38.073 38.000 -0.060 0.000 1.098 23 I HN 0.214 nan 8.210 nan 0.000 0.428 24 A N 0.766 123.669 122.820 0.139 0.000 1.930 24 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 24 A C 2.510 180.237 177.584 0.239 0.000 1.175 24 A CA 1.604 53.753 52.037 0.186 0.000 0.627 24 A CB -0.690 18.427 19.000 0.195 0.000 0.815 24 A HN 0.404 nan 8.150 nan 0.000 0.443 25 A N -0.011 122.937 122.820 0.215 0.000 1.940 25 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 25 A C 2.434 180.199 177.584 0.301 0.000 1.176 25 A CA 2.600 54.794 52.037 0.261 0.000 0.631 25 A CB -1.527 17.554 19.000 0.134 0.000 0.814 25 A HN 0.870 nan 8.150 nan 0.000 0.446 26 T N -2.083 112.603 114.554 0.220 0.000 2.803 26 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 26 T C 1.767 176.581 174.700 0.191 0.000 1.052 26 T CA 1.694 63.884 62.100 0.151 0.000 1.136 26 T CB -0.576 68.383 68.868 0.152 0.000 0.864 26 T HN 0.676 nan 8.240 nan 0.000 0.467 27 A N -0.072 122.889 122.820 0.235 0.000 2.178 27 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 27 A C 1.720 179.253 177.584 -0.084 0.000 1.157 27 A CA 0.716 52.814 52.037 0.102 0.000 0.689 27 A CB -0.974 17.997 19.000 -0.049 0.000 0.787 27 A HN 0.688 nan 8.150 nan 0.000 0.465 28 Y N -0.999 119.361 120.300 0.100 0.000 2.490 28 Y HA 0.087 4.637 4.550 -0.000 0.000 0.281 28 Y C 0.804 176.717 175.900 0.022 0.000 1.174 28 Y CA -0.695 57.443 58.100 0.063 0.000 1.295 28 Y CB -0.396 38.105 38.460 0.069 0.000 1.062 28 Y HN 0.259 nan 8.280 nan 0.000 0.522 29 c N 0.862 119.536 118.600 0.123 0.000 2.350 29 c HA 0.299 4.869 4.570 -0.000 0.000 0.348 29 c C 1.688 175.785 174.090 0.012 0.000 1.260 29 c CA -1.130 55.225 56.329 0.043 0.000 1.966 29 c CB 1.188 43.686 42.510 -0.020 0.000 2.380 29 c HN 0.395 nan 8.230 nan 0.000 0.535 30 R N 1.551 122.055 120.500 0.007 0.000 2.276 30 R HA -0.060 4.280 4.340 -0.000 0.000 0.203 30 R C 2.091 178.379 176.300 -0.020 0.000 1.017 30 R CA 1.146 57.244 56.100 -0.003 0.000 1.010 30 R CB -0.205 30.097 30.300 0.003 0.000 0.900 30 R HN 0.920 nan 8.270 nan 0.000 0.469 31 S N -0.539 115.140 115.700 -0.035 0.000 2.414 31 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 31 S C 2.050 176.616 174.600 -0.056 0.000 1.022 31 S CA 0.608 58.780 58.200 -0.047 0.000 0.958 31 S CB -0.224 62.936 63.200 -0.068 0.000 0.797 31 S HN -0.020 nan 8.310 nan 0.000 0.493 32 V N 0.745 120.613 119.914 -0.075 0.000 2.302 32 V HA 0.225 4.345 4.120 -0.000 0.000 0.243 32 V C 1.060 177.094 176.094 -0.101 0.000 1.036 32 V CA 1.268 63.506 62.300 -0.103 0.000 1.020 32 V CB 0.181 31.921 31.823 -0.138 0.000 0.657 32 V HN 0.516 nan 8.190 nan 0.000 0.453 33 V N 2.560 122.437 119.914 -0.061 0.000 2.462 33 V HA 0.500 4.620 4.120 -0.000 0.000 0.288 33 V C -2.250 173.827 176.094 -0.028 0.000 1.020 33 V CA -1.284 60.987 62.300 -0.048 0.000 0.857 33 V CB 2.276 34.073 31.823 -0.043 0.000 1.013 33 V HN 0.282 nan 8.190 nan 0.000 0.431 34 P HA 0.231 nan 4.420 nan 0.000 0.267 34 P C 1.160 178.454 177.300 -0.010 0.000 1.289 34 P CA 0.471 63.563 63.100 -0.013 0.000 0.866 34 P CB 0.778 32.479 31.700 0.002 0.000 1.309 35 G N 0.934 109.725 108.800 -0.017 0.000 2.708 35 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.210 35 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.210 35 G C 0.940 175.834 174.900 -0.011 0.000 1.141 35 G CA -0.119 44.973 45.100 -0.013 0.000 0.788 35 G HN 0.271 nan 8.290 nan 0.000 0.531 36 N N -0.738 117.951 118.700 -0.017 0.000 2.696 36 N HA -0.152 4.587 4.740 -0.000 0.000 0.249 36 N C -0.248 175.267 175.510 0.009 0.000 1.090 36 N CA 1.195 54.240 53.050 -0.009 0.000 0.716 36 N CB -0.432 38.060 38.487 0.007 0.000 1.020 36 N HN 0.482 nan 8.380 nan 0.000 0.548 37 K N -0.302 120.105 120.400 0.011 0.000 2.259 37 K HA 0.261 4.581 4.320 -0.000 0.000 0.252 37 K C -0.535 176.127 176.600 0.103 0.000 0.936 37 K CA -0.523 55.787 56.287 0.039 0.000 0.810 37 K CB 1.762 34.259 32.500 -0.005 0.000 1.143 37 K HN 0.147 nan 8.250 nan 0.000 0.427 38 W N 5.556 126.794 121.300 -0.103 0.000 2.286 38 W HA 0.091 4.751 4.660 -0.000 0.000 0.296 38 W C -0.690 175.781 176.519 -0.079 0.000 0.911 38 W CA -0.314 56.963 57.345 -0.113 0.000 1.761 38 W CB 0.521 29.916 29.460 -0.108 0.000 1.820 38 W HN 0.775 nan 8.180 nan 0.000 0.403 39 D N 1.608 121.829 120.400 -0.300 0.000 2.563 39 D HA 0.010 4.650 4.640 -0.000 0.000 0.256 39 D C 0.770 176.897 176.300 -0.289 0.000 1.400 39 D CA -0.046 53.806 54.000 -0.247 0.000 0.800 39 D CB -1.019 39.714 40.800 -0.111 0.000 1.145 39 D HN 0.050 nan 8.370 nan 0.000 0.501 40 C N -0.444 118.612 119.300 -0.407 0.000 2.640 40 C HA 0.490 4.950 4.460 -0.000 0.000 0.330 40 C C 2.118 176.917 174.990 -0.318 0.000 1.416 40 C CA -0.484 58.341 59.018 -0.322 0.000 2.396 40 C CB 0.489 28.034 27.740 -0.325 0.000 2.330 40 C HN 0.066 nan 8.230 nan 0.000 0.704 41 V N 1.098 120.877 119.914 -0.225 0.000 2.261 41 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 41 V C 2.849 178.806 176.094 -0.227 0.000 1.047 41 V CA 2.044 64.227 62.300 -0.195 0.000 1.015 41 V CB -1.021 30.721 31.823 -0.134 0.000 0.642 41 V HN 0.882 nan 8.190 nan 0.000 0.446 42 Q N -0.525 119.171 119.800 -0.174 0.000 2.079 42 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 42 Q C 2.426 178.355 176.000 -0.118 0.000 0.974 42 Q CA 1.908 57.669 55.803 -0.069 0.000 0.840 42 Q CB -1.193 27.607 28.738 0.104 0.000 0.898 42 Q HN 0.712 nan 8.270 nan 0.000 0.430 43 C N 0.659 119.716 119.300 -0.404 0.000 2.367 43 C HA -0.194 4.265 4.460 -0.000 0.000 0.276 43 C C 2.638 177.425 174.990 -0.339 0.000 1.195 43 C CA 1.283 59.787 59.018 -0.857 0.000 1.756 43 C CB -0.937 25.798 27.740 -1.676 0.000 2.046 43 C HN 0.493 nan 8.230 nan 0.000 0.453 44 Q N 0.391 119.982 119.800 -0.349 0.000 2.378 44 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 44 Q C 2.147 178.039 176.000 -0.181 0.000 0.954 44 Q CA 1.155 56.851 55.803 -0.178 0.000 0.901 44 Q CB -0.308 28.310 28.738 -0.200 0.000 0.981 44 Q HN 0.692 nan 8.270 nan 0.000 0.483 45 K N -1.585 118.625 120.400 -0.318 0.000 2.098 45 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 45 K C 1.139 177.406 176.600 -0.556 0.000 1.051 45 K CA 0.931 56.878 56.287 -0.567 0.000 0.957 45 K CB -0.019 31.935 32.500 -0.910 0.000 0.738 45 K HN 0.255 nan 8.250 nan 0.000 0.447 46 W N 0.072 121.348 121.300 -0.040 0.000 2.640 46 W HA 0.139 4.799 4.660 -0.000 0.000 0.271 46 W C 0.297 176.798 176.519 -0.029 0.000 1.218 46 W CA -0.496 56.810 57.345 -0.064 0.000 1.382 46 W CB 0.869 30.267 29.460 -0.104 0.000 1.067 46 W HN -0.199 nan 8.180 nan 0.000 0.590 47 V N 3.008 123.093 119.914 0.285 0.000 2.498 47 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 47 V C -2.002 174.253 176.094 0.269 0.000 1.015 47 V CA -2.262 60.161 62.300 0.205 0.000 0.867 47 V CB 1.781 33.650 31.823 0.076 0.000 1.025 47 V HN -0.182 nan 8.190 nan 0.000 0.441 48 P HA 0.061 nan 4.420 nan 0.000 0.237 48 P C 0.282 177.659 177.300 0.128 0.000 1.178 48 P CA 0.939 64.115 63.100 0.127 0.000 0.766 48 P CB 0.172 31.896 31.700 0.040 0.000 0.876 49 D N -0.954 119.507 120.400 0.102 0.000 2.623 49 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 49 D C 0.593 176.908 176.300 0.026 0.000 1.294 49 D CA -0.608 53.435 54.000 0.072 0.000 0.824 49 D CB -0.529 40.300 40.800 0.049 0.000 1.070 49 D HN -0.134 nan 8.370 nan 0.000 0.487 50 G N 0.829 109.615 108.800 -0.024 0.000 2.313 50 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 50 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 50 G C -0.255 174.455 174.900 -0.315 0.000 1.281 50 G CA -0.341 44.565 45.100 -0.323 0.000 0.917 50 G HN 0.125 nan 8.290 nan 0.000 0.501 51 K N 3.084 123.349 120.400 -0.225 0.000 2.339 51 K HA 0.249 4.569 4.320 -0.000 0.000 0.264 51 K C 0.060 176.566 176.600 -0.157 0.000 0.986 51 K CA -0.764 55.447 56.287 -0.128 0.000 0.866 51 K CB 1.902 34.375 32.500 -0.044 0.000 1.103 51 K HN 0.308 nan 8.250 nan 0.000 0.441 52 I N 5.231 125.715 120.570 -0.142 0.000 2.581 52 I HA -0.112 4.058 4.170 -0.000 0.000 0.285 52 I C 1.332 177.438 176.117 -0.019 0.000 1.129 52 I CA 0.282 61.519 61.300 -0.106 0.000 1.397 52 I CB 0.234 38.189 38.000 -0.075 0.000 1.399 52 I HN 0.654 nan 8.210 nan 0.000 0.537 53 I N 4.381 124.962 120.570 0.018 0.000 2.339 53 I HA -0.026 4.144 4.170 -0.000 0.000 0.245 53 I C 1.219 177.379 176.117 0.072 0.000 1.096 53 I CA 1.236 62.563 61.300 0.045 0.000 1.408 53 I CB -0.461 37.572 38.000 0.055 0.000 1.092 53 I HN 0.559 nan 8.210 nan 0.000 0.423 54 T N 0.313 114.936 114.554 0.115 0.000 2.889 54 T HA 0.495 4.845 4.350 -0.000 0.000 0.315 54 T C -0.435 174.375 174.700 0.185 0.000 1.291 54 T CA -0.415 61.773 62.100 0.147 0.000 1.028 54 T CB 1.674 70.651 68.868 0.182 0.000 1.235 54 T HN 0.316 nan 8.240 nan 0.000 0.491 55 T N 0.519 115.166 114.554 0.156 0.000 2.905 55 T HA 0.941 5.291 4.350 -0.000 0.000 0.283 55 T C -0.994 173.825 174.700 0.197 0.000 1.031 55 T CA -0.820 61.329 62.100 0.081 0.000 1.002 55 T CB 1.464 70.325 68.868 -0.012 0.000 1.200 55 T HN 0.867 nan 8.240 nan 0.000 0.560 56 F N -2.372 117.625 119.950 0.078 0.000 2.708 56 F HA 0.709 5.236 4.527 -0.000 0.000 0.309 56 F C -1.331 174.513 175.800 0.075 0.000 1.120 56 F CA -0.934 57.109 58.000 0.072 0.000 0.978 56 F CB 1.235 40.284 39.000 0.081 0.000 1.283 56 F HN 0.720 nan 8.300 nan 0.000 0.439 57 T N 1.343 116.037 114.554 0.234 0.000 2.971 57 T HA 0.508 4.858 4.350 -0.000 0.000 0.304 57 T C -1.347 173.463 174.700 0.184 0.000 1.038 57 T CA -0.864 61.322 62.100 0.143 0.000 1.007 57 T CB 1.679 70.588 68.868 0.068 0.000 1.055 57 T HN 0.851 nan 8.240 nan 0.000 0.451 58 S N 3.397 119.205 115.700 0.180 0.000 2.461 58 S HA 0.363 4.833 4.470 -0.000 0.000 0.322 58 S C 1.244 175.907 174.600 0.105 0.000 1.063 58 S CA -0.829 57.457 58.200 0.144 0.000 1.120 58 S CB -0.109 63.185 63.200 0.157 0.000 0.968 58 S HN 0.657 nan 8.310 nan 0.000 0.467 59 L N 4.776 126.049 121.223 0.083 0.000 2.265 59 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 59 L C 1.909 178.816 176.870 0.061 0.000 1.117 59 L CA 0.966 55.845 54.840 0.064 0.000 0.782 59 L CB -0.394 41.697 42.059 0.053 0.000 0.914 59 L HN 0.684 nan 8.230 nan 0.000 0.441 60 L N -0.712 120.551 121.223 0.066 0.000 2.109 60 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 60 L C 2.377 179.289 176.870 0.069 0.000 1.086 60 L CA 1.562 56.438 54.840 0.061 0.000 0.760 60 L CB -0.401 41.694 42.059 0.059 0.000 0.910 60 L HN 0.377 nan 8.230 nan 0.000 0.437 61 S N -3.631 112.120 115.700 0.086 0.000 2.540 61 S HA 0.043 4.513 4.470 -0.000 0.000 0.222 61 S C 0.718 175.376 174.600 0.096 0.000 1.008 61 S CA 0.014 58.272 58.200 0.098 0.000 0.939 61 S CB 0.442 63.716 63.200 0.123 0.000 0.865 61 S HN 0.317 nan 8.310 nan 0.000 0.499 62 D N 1.378 121.830 120.400 0.087 0.000 2.983 62 D HA -0.136 4.504 4.640 -0.000 0.000 0.225 62 D C -0.681 175.675 176.300 0.095 0.000 1.174 62 D CA 1.135 55.181 54.000 0.077 0.000 0.831 62 D CB -1.975 38.860 40.800 0.059 0.000 1.104 62 D HN 0.492 nan 8.370 nan 0.000 0.421 63 T N 1.690 116.325 114.554 0.136 0.000 2.853 63 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 63 T C 0.428 175.231 174.700 0.171 0.000 0.978 63 T CA -0.049 62.161 62.100 0.184 0.000 1.152 63 T CB 0.538 69.559 68.868 0.255 0.000 0.914 63 T HN 0.138 nan 8.240 nan 0.000 0.539 64 N N 1.091 119.846 118.700 0.091 0.000 2.380 64 N HA 0.760 5.500 4.740 -0.000 0.000 0.290 64 N C -0.086 175.247 175.510 -0.294 0.000 1.236 64 N CA -0.641 52.357 53.050 -0.087 0.000 0.780 64 N CB 2.642 41.070 38.487 -0.100 0.000 1.438 64 N HN 0.770 nan 8.380 nan 0.000 0.491 65 G N -0.220 108.079 108.800 -0.835 0.000 2.489 65 G HA2 0.565 4.525 3.960 -0.000 0.000 0.305 65 G HA3 0.565 4.525 3.960 -0.000 0.000 0.305 65 G C -2.357 171.942 174.900 -1.002 0.000 1.311 65 G CA -0.589 43.843 45.100 -1.113 0.000 0.813 65 G HN 0.622 nan 8.290 nan 0.000 0.480 66 Y N -3.098 116.809 120.300 -0.656 0.000 2.661 66 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 66 Y C -1.521 174.354 175.900 -0.041 0.000 1.186 66 Y CA -1.497 56.463 58.100 -0.234 0.000 1.137 66 Y CB 0.846 39.212 38.460 -0.157 0.000 1.354 66 Y HN 0.609 nan 8.280 nan 0.000 0.469 67 V N 3.512 123.580 119.914 0.257 0.000 2.398 67 V HA 0.582 4.702 4.120 -0.000 0.000 0.286 67 V C -0.683 175.537 176.094 0.210 0.000 1.026 67 V CA -0.534 61.862 62.300 0.160 0.000 0.868 67 V CB 1.322 33.235 31.823 0.151 0.000 0.982 67 V HN 0.769 nan 8.190 nan 0.000 0.443 68 L N 5.298 126.632 121.223 0.185 0.000 2.330 68 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 68 L C -0.238 176.676 176.870 0.074 0.000 1.013 68 L CA -0.226 54.651 54.840 0.061 0.000 0.816 68 L CB 1.739 43.769 42.059 -0.049 0.000 1.287 68 L HN 0.673 nan 8.230 nan 0.000 0.435 69 R N 1.301 121.802 120.500 0.002 0.000 2.750 69 R HA 0.693 5.033 4.340 -0.000 0.000 0.281 69 R C -1.588 174.740 176.300 0.047 0.000 0.972 69 R CA -0.504 55.625 56.100 0.049 0.000 0.912 69 R CB 1.931 32.219 30.300 -0.020 0.000 1.187 69 R HN 0.651 nan 8.270 nan 0.000 0.464 70 S N 2.027 117.793 115.700 0.111 0.000 2.789 70 S HA 0.179 4.649 4.470 -0.000 0.000 0.286 70 S C -0.242 174.392 174.600 0.056 0.000 1.153 70 S CA -0.754 57.496 58.200 0.085 0.000 1.084 70 S CB 1.116 64.417 63.200 0.169 0.000 1.036 70 S HN 0.691 nan 8.310 nan 0.000 0.484 71 D N 3.512 123.953 120.400 0.069 0.000 2.224 71 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 71 D C 1.592 177.875 176.300 -0.027 0.000 0.965 71 D CA 0.682 54.736 54.000 0.090 0.000 0.852 71 D CB 0.249 41.129 40.800 0.133 0.000 0.947 71 D HN 0.615 nan 8.370 nan 0.000 0.494 72 K N 0.786 121.180 120.400 -0.009 0.000 2.025 72 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 72 K C 1.794 178.361 176.600 -0.055 0.000 1.049 72 K CA 1.044 57.322 56.287 -0.015 0.000 0.933 72 K CB 0.189 32.697 32.500 0.014 0.000 0.714 72 K HN 0.053 nan 8.250 nan 0.000 0.438 73 Q N 0.158 119.926 119.800 -0.054 0.000 2.360 73 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 73 Q C -0.673 175.200 176.000 -0.211 0.000 0.915 73 Q CA 0.044 55.806 55.803 -0.067 0.000 0.943 73 Q CB 0.561 29.325 28.738 0.044 0.000 1.064 73 Q HN 0.158 nan 8.270 nan 0.000 0.511 74 K N 1.386 121.533 120.400 -0.421 0.000 3.451 74 K HA -0.152 4.168 4.320 -0.000 0.000 0.273 74 K C -0.953 175.220 176.600 -0.712 0.000 0.944 74 K CA 0.637 56.296 56.287 -1.046 0.000 0.734 74 K CB -1.798 30.188 32.500 -0.856 0.000 1.437 74 K HN 0.157 nan 8.250 nan 0.000 0.454 75 T N 0.476 114.827 114.554 -0.338 0.000 2.916 75 T HA 0.600 4.950 4.350 -0.000 0.000 0.305 75 T C -0.150 174.484 174.700 -0.110 0.000 1.119 75 T CA -0.746 61.212 62.100 -0.236 0.000 1.008 75 T CB 1.873 70.459 68.868 -0.471 0.000 1.129 75 T HN 0.187 nan 8.240 nan 0.000 0.480 76 I N 2.769 123.253 120.570 -0.144 0.000 2.382 76 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 76 I C -1.012 174.998 176.117 -0.177 0.000 1.007 76 I CA -0.844 60.429 61.300 -0.044 0.000 1.142 76 I CB 0.924 38.936 38.000 0.020 0.000 1.289 76 I HN 0.597 nan 8.210 nan 0.000 0.453 77 Y N 6.262 126.569 120.300 0.011 0.000 2.316 77 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 77 Y C 0.081 175.926 175.900 -0.091 0.000 1.083 77 Y CA -0.277 57.816 58.100 -0.011 0.000 1.206 77 Y CB 1.088 39.539 38.460 -0.016 0.000 1.195 77 Y HN 0.405 nan 8.280 nan 0.000 0.497 78 L N 4.919 126.152 121.223 0.016 0.000 2.294 78 L HA 0.589 4.928 4.340 -0.000 0.000 0.283 78 L C -1.348 175.371 176.870 -0.251 0.000 1.015 78 L CA -0.741 54.001 54.840 -0.163 0.000 0.831 78 L CB 0.706 42.678 42.059 -0.146 0.000 1.217 78 L HN 0.416 nan 8.230 nan 0.000 0.420 79 V N 4.484 124.043 119.914 -0.590 0.000 2.555 79 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 79 V C -0.569 175.193 176.094 -0.552 0.000 1.038 79 V CA -0.538 61.456 62.300 -0.510 0.000 0.887 79 V CB 1.837 33.173 31.823 -0.810 0.000 0.991 79 V HN 0.431 nan 8.190 nan 0.000 0.434 80 F N 2.892 122.752 119.950 -0.149 0.000 2.611 80 F HA 0.911 5.438 4.527 -0.000 0.000 0.324 80 F C 0.249 175.990 175.800 -0.098 0.000 1.061 80 F CA -0.888 57.062 58.000 -0.083 0.000 0.954 80 F CB 2.164 41.182 39.000 0.030 0.000 1.301 80 F HN 0.555 nan 8.300 nan 0.000 0.482 81 R N -0.302 120.257 120.500 0.098 0.000 2.710 81 R HA 0.838 5.178 4.340 -0.000 0.000 0.270 81 R C -0.703 175.618 176.300 0.035 0.000 1.021 81 R CA -1.123 54.953 56.100 -0.040 0.000 0.889 81 R CB 1.321 31.383 30.300 -0.398 0.000 1.243 81 R HN 0.760 nan 8.270 nan 0.000 0.464 82 G N -0.028 108.819 108.800 0.078 0.000 2.849 82 G HA2 0.307 4.267 3.960 -0.000 0.000 0.174 82 G HA3 0.307 4.267 3.960 -0.000 0.000 0.174 82 G C -0.769 174.193 174.900 0.104 0.000 1.370 82 G CA -0.499 44.663 45.100 0.103 0.000 1.040 82 G HN 0.567 nan 8.290 nan 0.000 0.582 83 T N 0.314 114.931 114.554 0.106 0.000 2.918 83 T HA 0.124 4.474 4.350 -0.000 0.000 0.302 83 T C 1.120 175.797 174.700 -0.039 0.000 1.045 83 T CA 0.042 62.170 62.100 0.045 0.000 1.114 83 T CB 0.264 69.154 68.868 0.037 0.000 0.965 83 T HN 0.579 nan 8.240 nan 0.000 0.540 84 N N 1.914 120.514 118.700 -0.167 0.000 2.295 84 N HA 0.029 4.769 4.740 -0.000 0.000 0.221 84 N C -0.168 174.887 175.510 -0.758 0.000 1.129 84 N CA -0.474 52.182 53.050 -0.656 0.000 0.836 84 N CB 0.071 38.434 38.487 -0.208 0.000 1.040 84 N HN 0.402 nan 8.380 nan 0.000 0.494 85 S N -0.029 115.438 115.700 -0.389 0.000 2.695 85 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 85 S C 0.258 174.810 174.600 -0.080 0.000 1.203 85 S CA -0.812 57.269 58.200 -0.199 0.000 1.061 85 S CB -0.550 62.612 63.200 -0.063 0.000 1.152 85 S HN 0.024 nan 8.310 nan 0.000 0.495 86 F N 1.939 121.965 119.950 0.126 0.000 2.206 86 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 86 F C 2.544 178.410 175.800 0.111 0.000 1.090 86 F CA 0.305 58.397 58.000 0.154 0.000 1.323 86 F CB -0.492 38.657 39.000 0.248 0.000 1.028 86 F HN 0.444 nan 8.300 nan 0.000 0.492 87 R N 0.019 120.674 120.500 0.259 0.000 2.073 87 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 87 R C 2.316 178.687 176.300 0.120 0.000 1.134 87 R CA 1.751 57.949 56.100 0.164 0.000 0.952 87 R CB -0.985 29.387 30.300 0.120 0.000 0.850 87 R HN 0.202 nan 8.270 nan 0.000 0.433 88 S N 1.042 116.802 115.700 0.100 0.000 2.359 88 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 88 S C 2.177 176.824 174.600 0.079 0.000 1.035 88 S CA 1.324 59.567 58.200 0.070 0.000 1.018 88 S CB -0.310 62.921 63.200 0.051 0.000 0.876 88 S HN 0.493 nan 8.310 nan 0.000 0.448 89 A N 1.799 124.689 122.820 0.116 0.000 1.883 89 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 89 A C 2.048 179.704 177.584 0.119 0.000 1.186 89 A CA 1.280 53.396 52.037 0.131 0.000 0.624 89 A CB -0.654 18.463 19.000 0.195 0.000 0.822 89 A HN 0.408 nan 8.150 nan 0.000 0.444 90 I N 0.603 121.250 120.570 0.129 0.000 2.394 90 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 90 I C 2.441 178.601 176.117 0.071 0.000 1.136 90 I CA 2.168 63.529 61.300 0.102 0.000 1.425 90 I CB -1.400 36.654 38.000 0.090 0.000 1.079 90 I HN 0.573 nan 8.210 nan 0.000 0.425 91 T N -3.997 110.588 114.554 0.052 0.000 3.060 91 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 91 T C 1.037 175.718 174.700 -0.033 0.000 1.079 91 T CA 0.205 62.314 62.100 0.015 0.000 1.013 91 T CB 0.037 68.921 68.868 0.026 0.000 0.975 91 T HN 0.071 nan 8.240 nan 0.000 0.518 92 D N 0.455 120.841 120.400 -0.025 0.000 2.389 92 D HA 0.333 4.973 4.640 -0.000 0.000 0.206 92 D C 0.511 176.746 176.300 -0.108 0.000 1.055 92 D CA -0.278 53.689 54.000 -0.055 0.000 0.856 92 D CB 0.190 40.982 40.800 -0.013 0.000 0.957 92 D HN 0.448 nan 8.370 nan 0.000 0.509 93 I N 1.606 122.107 120.570 -0.114 0.000 2.775 93 I HA -0.055 4.115 4.170 -0.000 0.000 0.290 93 I C -0.354 175.472 176.117 -0.486 0.000 1.203 93 I CA -0.011 61.196 61.300 -0.155 0.000 1.433 93 I CB 0.551 38.546 38.000 -0.009 0.000 1.354 93 I HN -0.310 nan 8.210 nan 0.000 0.579 94 V N 7.880 127.558 119.914 -0.393 0.000 2.617 94 V HA 0.216 4.336 4.120 -0.000 0.000 0.298 94 V C -0.222 175.526 176.094 -0.577 0.000 1.048 94 V CA -0.467 61.497 62.300 -0.560 0.000 0.964 94 V CB 1.424 33.045 31.823 -0.337 0.000 1.004 94 V HN 0.486 nan 8.190 nan 0.000 0.466 95 F N 3.544 123.244 119.950 -0.415 0.000 2.732 95 F HA 0.351 4.878 4.527 -0.000 0.000 0.312 95 F C 0.754 176.302 175.800 -0.421 0.000 1.240 95 F CA -1.234 56.459 58.000 -0.511 0.000 1.211 95 F CB -0.627 37.825 39.000 -0.913 0.000 1.331 95 F HN 0.668 nan 8.300 nan 0.000 0.537 96 N N -1.326 117.204 118.700 -0.284 0.000 2.457 96 N HA 0.730 5.470 4.740 -0.000 0.000 0.290 96 N C -1.364 173.928 175.510 -0.363 0.000 1.232 96 N CA -0.706 52.169 53.050 -0.291 0.000 0.852 96 N CB 1.661 40.031 38.487 -0.195 0.000 1.313 96 N HN -0.124 nan 8.380 nan 0.000 0.522 97 F N -0.572 119.333 119.950 -0.075 0.000 2.561 97 F HA 0.587 5.114 4.527 -0.000 0.000 0.321 97 F C 0.350 176.096 175.800 -0.089 0.000 1.065 97 F CA -0.799 57.140 58.000 -0.102 0.000 0.934 97 F CB 2.238 41.158 39.000 -0.134 0.000 1.215 97 F HN 0.464 nan 8.300 nan 0.000 0.471 98 S N 0.511 116.317 115.700 0.177 0.000 2.542 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.293 98 S C -1.247 173.395 174.600 0.070 0.000 1.089 98 S CA -0.836 57.414 58.200 0.084 0.000 0.961 98 S CB 1.016 64.250 63.200 0.058 0.000 1.062 98 S HN 0.559 nan 8.310 nan 0.000 0.483 99 D N 1.877 122.295 120.400 0.030 0.000 2.414 99 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 99 D C -1.072 175.268 176.300 0.067 0.000 1.129 99 D CA 0.518 54.525 54.000 0.012 0.000 0.885 99 D CB 0.430 41.221 40.800 -0.015 0.000 1.198 99 D HN 0.537 nan 8.370 nan 0.000 0.437 100 Y N 3.002 123.252 120.300 -0.084 0.000 2.595 100 Y HA 0.112 4.662 4.550 -0.000 0.000 0.336 100 Y C 1.385 177.249 175.900 -0.060 0.000 0.996 100 Y CA -0.430 57.627 58.100 -0.071 0.000 1.260 100 Y CB 0.407 38.820 38.460 -0.078 0.000 1.108 100 Y HN 0.270 nan 8.280 nan 0.000 0.509 101 K N 3.461 123.711 120.400 -0.250 0.000 2.218 101 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 101 K C -0.798 175.640 176.600 -0.270 0.000 1.046 101 K CA 1.581 57.735 56.287 -0.222 0.000 0.933 101 K CB -0.717 31.675 32.500 -0.180 0.000 0.728 101 K HN 0.555 nan 8.250 nan 0.000 0.454 102 P HA -0.075 nan 4.420 nan 0.000 0.218 102 P C -0.147 177.028 177.300 -0.207 0.000 1.149 102 P CA 0.892 63.800 63.100 -0.320 0.000 0.817 102 P CB 0.312 31.763 31.700 -0.415 0.000 0.785 103 V N 0.288 120.097 119.914 -0.174 0.000 2.444 103 V HA 0.225 4.345 4.120 -0.000 0.000 0.294 103 V C -0.007 176.066 176.094 -0.035 0.000 1.022 103 V CA -1.312 60.915 62.300 -0.121 0.000 0.850 103 V CB 1.710 33.366 31.823 -0.278 0.000 0.992 103 V HN -0.128 nan 8.190 nan 0.000 0.426 104 K N 3.944 124.328 120.400 -0.028 0.000 2.436 104 K HA 0.430 4.750 4.320 -0.000 0.000 0.282 104 K C 1.040 177.634 176.600 -0.010 0.000 1.044 104 K CA 1.197 57.473 56.287 -0.019 0.000 1.028 104 K CB 0.074 32.565 32.500 -0.014 0.000 0.919 104 K HN 1.225 nan 8.250 nan 0.000 0.474 105 G N 1.948 110.734 108.800 -0.023 0.000 2.159 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 105 G C 0.229 175.105 174.900 -0.041 0.000 0.977 105 G CA 0.202 45.279 45.100 -0.039 0.000 0.652 105 G HN 1.005 nan 8.290 nan 0.000 0.531 106 A N -0.534 122.293 122.820 0.011 0.000 2.264 106 A HA 0.888 5.207 4.320 -0.000 0.000 0.304 106 A C 0.279 177.854 177.584 -0.016 0.000 1.100 106 A CA 0.164 52.228 52.037 0.045 0.000 0.839 106 A CB 0.937 20.064 19.000 0.211 0.000 1.121 106 A HN 0.519 nan 8.150 nan 0.000 0.496 107 K N -0.565 119.754 120.400 -0.135 0.000 2.546 107 K HA 0.585 4.905 4.320 -0.000 0.000 0.264 107 K C -1.397 175.058 176.600 -0.242 0.000 0.937 107 K CA -0.654 55.490 56.287 -0.238 0.000 0.833 107 K CB 2.457 34.587 32.500 -0.616 0.000 1.378 107 K HN 0.759 nan 8.250 nan 0.000 0.432 108 V N -2.185 117.697 119.914 -0.053 0.000 3.160 108 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 108 V C -0.406 175.830 176.094 0.237 0.000 1.181 108 V CA -1.201 61.078 62.300 -0.036 0.000 1.047 108 V CB 1.475 33.064 31.823 -0.391 0.000 1.068 108 V HN 0.866 nan 8.190 nan 0.000 0.441 109 H N 1.190 120.330 119.070 0.117 0.000 3.094 109 H HA 0.370 4.926 4.556 -0.000 0.000 0.320 109 H C 1.329 176.617 175.328 -0.067 0.000 1.000 109 H CA 1.076 57.089 56.048 -0.058 0.000 1.413 109 H CB 1.560 30.994 29.762 -0.548 0.000 1.405 109 H HN 1.028 nan 8.280 nan 0.000 0.586 110 A N 4.058 126.705 122.820 -0.288 0.000 1.917 110 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 110 A C 2.452 180.016 177.584 -0.033 0.000 1.182 110 A CA 1.868 53.815 52.037 -0.150 0.000 0.633 110 A CB -1.113 17.752 19.000 -0.225 0.000 0.819 110 A HN 0.870 nan 8.150 nan 0.000 0.448 111 G N -1.454 107.336 108.800 -0.017 0.000 2.395 111 G HA2 0.044 4.003 3.960 -0.000 0.000 0.214 111 G HA3 0.044 4.003 3.960 -0.000 0.000 0.214 111 G C 1.263 176.389 174.900 0.377 0.000 1.177 111 G CA 0.892 46.116 45.100 0.206 0.000 0.794 111 G HN 0.388 nan 8.290 nan 0.000 0.532 112 F N 0.584 120.738 119.950 0.340 0.000 2.186 112 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 112 F C 2.339 178.248 175.800 0.181 0.000 1.090 112 F CA -0.230 57.870 58.000 0.166 0.000 1.307 112 F CB -1.260 37.771 39.000 0.052 0.000 1.019 112 F HN 0.104 nan 8.300 nan 0.000 0.489 113 L N 0.632 122.043 121.223 0.312 0.000 2.046 113 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 113 L C 2.591 179.625 176.870 0.273 0.000 1.077 113 L CA 2.080 57.084 54.840 0.273 0.000 0.747 113 L CB -1.026 41.153 42.059 0.200 0.000 0.896 113 L HN 0.190 nan 8.230 nan 0.000 0.432 114 S N -2.138 113.686 115.700 0.208 0.000 2.423 114 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 114 S C 1.928 176.635 174.600 0.178 0.000 1.014 114 S CA 1.157 59.456 58.200 0.165 0.000 0.965 114 S CB -0.737 62.533 63.200 0.116 0.000 0.785 114 S HN 0.502 nan 8.310 nan 0.000 0.495 115 S N 0.588 116.423 115.700 0.226 0.000 2.402 115 S HA -0.000 4.470 4.470 -0.000 0.000 0.229 115 S C 1.459 176.181 174.600 0.204 0.000 1.021 115 S CA 0.986 59.312 58.200 0.209 0.000 0.974 115 S CB -0.608 62.734 63.200 0.237 0.000 0.800 115 S HN 0.689 nan 8.310 nan 0.000 0.484 116 Y N 2.443 122.836 120.300 0.156 0.000 2.163 116 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 116 Y C 2.112 178.101 175.900 0.149 0.000 1.136 116 Y CA 1.483 59.676 58.100 0.154 0.000 1.147 116 Y CB -0.357 38.182 38.460 0.131 0.000 0.987 116 Y HN 0.250 nan 8.280 nan 0.000 0.509 117 E N -0.308 119.929 120.200 0.062 0.000 2.265 117 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 117 E C 1.978 178.534 176.600 -0.073 0.000 0.996 117 E CA 1.124 57.510 56.400 -0.023 0.000 0.832 117 E CB -0.117 29.625 29.700 0.069 0.000 0.756 117 E HN 0.671 nan 8.360 nan 0.000 0.491 118 Q N -0.119 119.669 119.800 -0.020 0.000 2.230 118 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 118 Q C 2.112 178.105 176.000 -0.012 0.000 0.963 118 Q CA 1.331 57.137 55.803 0.006 0.000 0.866 118 Q CB 0.399 29.177 28.738 0.067 0.000 0.931 118 Q HN 0.285 nan 8.270 nan 0.000 0.452 119 V N -4.693 115.187 119.914 -0.057 0.000 3.604 119 V HA 0.132 4.252 4.120 -0.000 0.000 0.277 119 V C 1.667 177.607 176.094 -0.257 0.000 1.399 119 V CA 0.201 62.456 62.300 -0.075 0.000 1.034 119 V CB 0.112 32.034 31.823 0.165 0.000 0.824 119 V HN 0.115 nan 8.190 nan 0.000 0.439 120 V N 2.949 122.646 119.914 -0.362 0.000 2.287 120 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 120 V C 2.139 177.949 176.094 -0.472 0.000 1.053 120 V CA 3.144 65.139 62.300 -0.509 0.000 1.027 120 V CB -0.825 30.666 31.823 -0.553 0.000 0.646 120 V HN 0.767 nan 8.190 nan 0.000 0.447 121 N N -0.191 118.333 118.700 -0.294 0.000 2.550 121 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 121 N C 1.075 176.475 175.510 -0.183 0.000 1.110 121 N CA 1.036 53.962 53.050 -0.207 0.000 0.912 121 N CB -0.010 38.398 38.487 -0.131 0.000 0.968 121 N HN 0.603 nan 8.380 nan 0.000 0.448 122 D N -0.269 119.980 120.400 -0.252 0.000 2.277 122 D HA -0.066 4.574 4.640 -0.000 0.000 0.209 122 D C 1.566 177.713 176.300 -0.255 0.000 0.970 122 D CA 0.640 54.517 54.000 -0.204 0.000 0.874 122 D CB 0.090 40.780 40.800 -0.182 0.000 0.982 122 D HN 0.459 nan 8.370 nan 0.000 0.504 123 Y N -0.397 119.625 120.300 -0.462 0.000 2.343 123 Y HA 0.118 4.668 4.550 -0.000 0.000 0.294 123 Y C 2.053 177.924 175.900 -0.047 0.000 1.122 123 Y CA 0.169 58.092 58.100 -0.294 0.000 1.173 123 Y CB -1.035 37.147 38.460 -0.463 0.000 1.077 123 Y HN -0.222 nan 8.280 nan 0.000 0.542 124 F N 2.264 121.702 119.950 -0.854 0.000 2.065 124 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 124 F C -0.680 175.027 175.800 -0.154 0.000 1.112 124 F CA 2.281 59.982 58.000 -0.497 0.000 1.212 124 F CB -1.386 37.293 39.000 -0.534 0.000 0.975 124 F HN 0.102 nan 8.300 nan 0.000 0.476 125 P HA -0.158 nan 4.420 nan 0.000 0.218 125 P C 1.899 179.189 177.300 -0.018 0.000 1.148 125 P CA 1.572 64.682 63.100 0.017 0.000 0.822 125 P CB -0.058 31.657 31.700 0.024 0.000 0.784 126 V N -0.644 119.269 119.914 -0.003 0.000 2.307 126 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 126 V C 2.439 178.537 176.094 0.007 0.000 1.045 126 V CA 1.584 63.898 62.300 0.023 0.000 1.024 126 V CB -1.171 30.695 31.823 0.072 0.000 0.651 126 V HN -0.036 nan 8.190 nan 0.000 0.449 127 V N 0.080 119.990 119.914 -0.007 0.000 2.392 127 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 127 V C 2.433 178.475 176.094 -0.087 0.000 1.059 127 V CA 2.129 64.409 62.300 -0.034 0.000 1.051 127 V CB -0.739 31.053 31.823 -0.053 0.000 0.658 127 V HN 0.643 nan 8.190 nan 0.000 0.455 128 Q N -0.702 119.012 119.800 -0.143 0.000 2.245 128 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 128 Q C 2.153 178.123 176.000 -0.051 0.000 0.955 128 Q CA 1.020 56.757 55.803 -0.111 0.000 0.870 128 Q CB -0.093 28.574 28.738 -0.118 0.000 0.945 128 Q HN 0.692 nan 8.270 nan 0.000 0.461 129 E N 0.687 120.868 120.200 -0.032 0.000 2.106 129 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 129 E C 2.092 178.680 176.600 -0.019 0.000 0.984 129 E CA 0.645 57.032 56.400 -0.021 0.000 0.806 129 E CB 0.132 29.827 29.700 -0.008 0.000 0.750 129 E HN 0.279 nan 8.360 nan 0.000 0.458 130 Q N 0.495 120.293 119.800 -0.002 0.000 2.124 130 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 130 Q C 2.277 178.281 176.000 0.006 0.000 0.977 130 Q CA 0.860 56.679 55.803 0.028 0.000 0.850 130 Q CB -0.211 28.543 28.738 0.027 0.000 0.901 130 Q HN 0.362 nan 8.270 nan 0.000 0.429 131 L N 0.350 121.563 121.223 -0.017 0.000 2.217 131 L HA -0.128 4.211 4.340 -0.000 0.000 0.211 131 L C 1.988 178.836 176.870 -0.035 0.000 1.107 131 L CA 1.064 55.896 54.840 -0.015 0.000 0.783 131 L CB -0.242 41.808 42.059 -0.014 0.000 0.919 131 L HN 0.252 nan 8.230 nan 0.000 0.442 132 T N -0.457 114.066 114.554 -0.050 0.000 2.770 132 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 132 T C 1.937 176.561 174.700 -0.127 0.000 1.039 132 T CA 1.098 63.157 62.100 -0.067 0.000 1.142 132 T CB -0.189 68.645 68.868 -0.057 0.000 0.868 132 T HN 0.409 nan 8.240 nan 0.000 0.435 133 A N 0.899 123.610 122.820 -0.181 0.000 2.019 133 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 133 A C 1.018 178.195 177.584 -0.678 0.000 1.164 133 A CA 1.218 53.021 52.037 -0.391 0.000 0.644 133 A CB -0.503 18.237 19.000 -0.433 0.000 0.805 133 A HN 0.704 nan 8.150 nan 0.000 0.449 134 H N -2.134 116.783 119.070 -0.255 0.000 2.624 134 H HA 0.249 4.805 4.556 -0.000 0.000 0.233 134 H C -2.184 173.018 175.328 -0.209 0.000 1.376 134 H CA -1.286 54.501 56.048 -0.435 0.000 1.137 134 H CB 0.449 29.601 29.762 -1.018 0.000 1.867 134 H HN 0.253 nan 8.280 nan 0.000 0.547 135 P HA -0.169 nan 4.420 nan 0.000 0.224 135 P C 1.275 178.647 177.300 0.120 0.000 1.142 135 P CA 1.446 64.575 63.100 0.049 0.000 0.778 135 P CB 0.107 31.819 31.700 0.020 0.000 0.764 136 T N -6.988 107.703 114.554 0.228 0.000 3.105 136 T HA 0.103 4.452 4.350 -0.000 0.000 0.253 136 T C 0.292 175.172 174.700 0.300 0.000 1.047 136 T CA -0.252 61.993 62.100 0.241 0.000 0.944 136 T CB -0.562 68.434 68.868 0.214 0.000 1.016 136 T HN -0.132 nan 8.240 nan 0.000 0.544 137 Y N 2.465 122.783 120.300 0.029 0.000 2.301 137 Y HA 0.516 5.066 4.550 -0.000 0.000 0.325 137 Y C 0.874 176.763 175.900 -0.020 0.000 1.203 137 Y CA -1.898 56.198 58.100 -0.006 0.000 1.255 137 Y CB 0.879 39.329 38.460 -0.018 0.000 1.232 137 Y HN 0.019 nan 8.280 nan 0.000 0.501 138 K N 1.198 121.629 120.400 0.051 0.000 2.098 138 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 138 K C -1.189 175.397 176.600 -0.023 0.000 0.999 138 K CA -0.866 55.422 56.287 0.002 0.000 0.924 138 K CB 1.280 33.753 32.500 -0.046 0.000 1.028 138 K HN 0.264 nan 8.250 nan 0.000 0.466 139 V N 3.695 123.596 119.914 -0.023 0.000 2.378 139 V HA 0.336 4.456 4.120 -0.000 0.000 0.288 139 V C -0.349 175.717 176.094 -0.045 0.000 1.016 139 V CA -0.662 61.615 62.300 -0.038 0.000 0.840 139 V CB 0.992 32.821 31.823 0.009 0.000 0.994 139 V HN 0.589 nan 8.190 nan 0.000 0.431 140 I N 5.406 125.914 120.570 -0.103 0.000 2.404 140 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 140 I C -0.589 175.570 176.117 0.070 0.000 0.992 140 I CA -0.811 60.485 61.300 -0.006 0.000 1.149 140 I CB 2.110 40.085 38.000 -0.042 0.000 1.315 140 I HN 0.242 nan 8.210 nan 0.000 0.446 141 V N 5.175 125.154 119.914 0.109 0.000 2.384 141 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 141 V C 0.021 176.226 176.094 0.185 0.000 1.020 141 V CA -0.237 62.143 62.300 0.134 0.000 0.850 141 V CB 1.636 33.525 31.823 0.111 0.000 0.987 141 V HN 0.821 nan 8.190 nan 0.000 0.436 142 T N 2.804 117.488 114.554 0.216 0.000 2.865 142 T HA 0.910 5.260 4.350 -0.000 0.000 0.294 142 T C -0.441 174.391 174.700 0.220 0.000 1.119 142 T CA 0.121 62.367 62.100 0.243 0.000 1.007 142 T CB 2.035 71.090 68.868 0.311 0.000 1.225 142 T HN 1.237 nan 8.240 nan 0.000 0.515 143 G N 1.222 110.148 108.800 0.210 0.000 2.411 143 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 143 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 143 G C -2.046 172.962 174.900 0.181 0.000 1.542 143 G CA -0.684 44.529 45.100 0.189 0.000 0.814 143 G HN 0.942 nan 8.290 nan 0.000 0.557 144 H N 0.839 119.966 119.070 0.095 0.000 2.495 144 H HA 0.710 5.266 4.556 -0.000 0.000 0.348 144 H C 0.701 176.091 175.328 0.103 0.000 1.113 144 H CA 0.662 56.738 56.048 0.047 0.000 1.195 144 H CB 1.888 31.707 29.762 0.096 0.000 1.521 144 H HN 1.177 nan 8.280 nan 0.000 0.509 145 S N 2.372 117.796 115.700 -0.460 0.000 4.069 145 S HA -0.290 4.180 4.470 -0.000 0.000 0.626 145 S C 1.609 176.122 174.600 -0.144 0.000 2.000 145 S CA 1.096 59.136 58.200 -0.268 0.000 4.174 145 S CB -1.222 61.822 63.200 -0.260 0.000 0.210 145 S HN 0.713 nan 8.310 nan 0.000 0.602 146 L N 1.744 122.911 121.223 -0.094 0.000 2.362 146 L HA 0.087 4.427 4.340 -0.000 0.000 0.219 146 L C 2.603 179.363 176.870 -0.184 0.000 1.134 146 L CA 1.245 55.924 54.840 -0.268 0.000 0.807 146 L CB -0.963 40.986 42.059 -0.183 0.000 0.927 146 L HN 0.725 nan 8.230 nan 0.000 0.447 147 G N 0.087 108.870 108.800 -0.028 0.000 2.448 147 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 147 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 147 G C 1.589 176.481 174.900 -0.013 0.000 1.135 147 G CA 0.630 45.753 45.100 0.038 0.000 0.784 147 G HN 0.462 nan 8.290 nan 0.000 0.543 148 G N 0.881 109.655 108.800 -0.043 0.000 2.443 148 G HA2 0.110 4.070 3.960 -0.000 0.000 0.219 148 G HA3 0.110 4.070 3.960 -0.000 0.000 0.219 148 G C 1.905 176.762 174.900 -0.071 0.000 1.131 148 G CA 1.362 46.449 45.100 -0.022 0.000 0.775 148 G HN 0.575 nan 8.290 nan 0.000 0.547 149 A N -0.003 122.704 122.820 -0.188 0.000 1.898 149 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 149 A C 2.358 179.826 177.584 -0.193 0.000 1.183 149 A CA 1.470 53.393 52.037 -0.190 0.000 0.622 149 A CB -0.266 18.440 19.000 -0.490 0.000 0.824 149 A HN 0.262 nan 8.150 nan 0.000 0.444 150 Q N -0.269 119.364 119.800 -0.278 0.000 2.170 150 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 150 Q C 2.267 177.855 176.000 -0.687 0.000 0.976 150 Q CA 1.545 57.076 55.803 -0.453 0.000 0.858 150 Q CB -0.613 27.754 28.738 -0.618 0.000 0.907 150 Q HN 0.670 nan 8.270 nan 0.000 0.433 151 A N 0.168 122.737 122.820 -0.418 0.000 1.970 151 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 151 A C 2.045 179.530 177.584 -0.164 0.000 1.170 151 A CA 0.801 52.725 52.037 -0.188 0.000 0.645 151 A CB -0.294 18.723 19.000 0.028 0.000 0.816 151 A HN 0.308 nan 8.150 nan 0.000 0.447 152 L N -0.336 120.756 121.223 -0.217 0.000 2.102 152 L HA 0.100 4.440 4.340 -0.000 0.000 0.202 152 L C 2.156 178.934 176.870 -0.152 0.000 1.076 152 L CA 1.361 56.026 54.840 -0.291 0.000 0.761 152 L CB -0.493 41.387 42.059 -0.298 0.000 0.921 152 L HN 0.347 nan 8.230 nan 0.000 0.444 153 L N -0.306 120.817 121.223 -0.167 0.000 2.127 153 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 153 L C 2.610 179.277 176.870 -0.339 0.000 1.089 153 L CA 1.231 55.915 54.840 -0.259 0.000 0.757 153 L CB -0.991 40.781 42.059 -0.478 0.000 0.899 153 L HN 0.425 nan 8.230 nan 0.000 0.434 154 A N 0.236 122.933 122.820 -0.204 0.000 1.872 154 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 154 A C 2.415 180.147 177.584 0.247 0.000 1.187 154 A CA 1.493 53.637 52.037 0.178 0.000 0.614 154 A CB -1.146 17.989 19.000 0.226 0.000 0.826 154 A HN 0.408 nan 8.150 nan 0.000 0.442 155 G N -1.011 107.850 108.800 0.101 0.000 2.422 155 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 155 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 155 G C 1.445 176.431 174.900 0.144 0.000 1.140 155 G CA 1.198 46.355 45.100 0.095 0.000 0.775 155 G HN 0.316 nan 8.290 nan 0.000 0.545 156 M N 0.742 120.425 119.600 0.138 0.000 2.229 156 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 156 M C 1.910 178.440 176.300 0.383 0.000 1.063 156 M CA 0.857 56.320 55.300 0.271 0.000 1.114 156 M CB -0.762 32.043 32.600 0.341 0.000 1.387 156 M HN 0.151 nan 8.290 nan 0.000 0.420 157 D N 0.462 121.066 120.400 0.340 0.000 2.103 157 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 157 D C 2.193 178.764 176.300 0.452 0.000 0.978 157 D CA 0.980 55.190 54.000 0.350 0.000 0.829 157 D CB -0.034 41.004 40.800 0.396 0.000 0.981 157 D HN 0.266 nan 8.370 nan 0.000 0.464 158 L N -0.349 121.213 121.223 0.566 0.000 2.079 158 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 158 L C 2.336 179.413 176.870 0.345 0.000 1.081 158 L CA 1.110 56.256 54.840 0.510 0.000 0.752 158 L CB -0.519 41.738 42.059 0.329 0.000 0.896 158 L HN 0.172 nan 8.230 nan 0.000 0.433 159 Y N 0.487 120.906 120.300 0.198 0.000 2.373 159 Y HA -0.193 4.357 4.550 -0.000 0.000 0.293 159 Y C 2.470 178.459 175.900 0.149 0.000 1.129 159 Y CA 1.329 59.507 58.100 0.130 0.000 1.226 159 Y CB -0.061 38.442 38.460 0.071 0.000 1.000 159 Y HN 0.201 nan 8.280 nan 0.000 0.549 160 Q N -0.596 119.266 119.800 0.103 0.000 2.212 160 Q HA 0.047 4.386 4.340 -0.000 0.000 0.199 160 Q C 1.732 177.728 176.000 -0.006 0.000 0.950 160 Q CA 1.072 56.881 55.803 0.010 0.000 0.863 160 Q CB 0.203 29.020 28.738 0.131 0.000 0.944 160 Q HN 0.381 nan 8.270 nan 0.000 0.465 161 R N -0.614 119.946 120.500 0.100 0.000 2.446 161 R HA 0.143 4.483 4.340 -0.000 0.000 0.254 161 R C -0.148 176.277 176.300 0.208 0.000 0.918 161 R CA -0.004 56.165 56.100 0.114 0.000 1.069 161 R CB 0.961 31.282 30.300 0.037 0.000 1.194 161 R HN -0.110 nan 8.270 nan 0.000 0.534 162 E N 1.233 121.556 120.200 0.206 0.000 2.149 162 E HA 0.207 4.557 4.350 -0.000 0.000 0.255 162 E C -2.115 174.513 176.600 0.046 0.000 0.888 162 E CA -2.877 53.608 56.400 0.143 0.000 0.742 162 E CB 1.622 31.381 29.700 0.098 0.000 1.164 162 E HN -0.131 nan 8.360 nan 0.000 0.422 163 P HA -0.064 nan 4.420 nan 0.000 0.219 163 P C 0.810 178.112 177.300 0.004 0.000 1.146 163 P CA 0.917 64.011 63.100 -0.009 0.000 0.808 163 P CB 0.332 32.030 31.700 -0.003 0.000 0.779 164 R N -1.559 118.952 120.500 0.018 0.000 2.235 164 R HA 0.030 4.369 4.340 -0.000 0.000 0.213 164 R C 0.290 176.616 176.300 0.042 0.000 1.059 164 R CA 0.301 56.416 56.100 0.026 0.000 0.997 164 R CB -0.335 29.977 30.300 0.020 0.000 0.884 164 R HN 0.169 nan 8.270 nan 0.000 0.462 165 L N 0.529 121.786 121.223 0.056 0.000 2.325 165 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 165 L C 0.431 177.392 176.870 0.153 0.000 1.054 165 L CA 0.044 54.942 54.840 0.096 0.000 0.804 165 L CB 1.476 43.605 42.059 0.115 0.000 1.200 165 L HN 0.059 nan 8.230 nan 0.000 0.436 166 S N 2.329 118.128 115.700 0.166 0.000 2.672 166 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 166 S C -2.563 172.097 174.600 0.100 0.000 1.171 166 S CA -0.915 57.409 58.200 0.205 0.000 0.817 166 S CB 1.393 64.674 63.200 0.136 0.000 1.150 166 S HN 0.304 nan 8.310 nan 0.000 0.478 167 P HA -0.021 nan 4.420 nan 0.000 0.222 167 P C 0.703 178.002 177.300 -0.002 0.000 1.142 167 P CA 1.204 64.290 63.100 -0.023 0.000 0.788 167 P CB -0.066 31.604 31.700 -0.050 0.000 0.767 168 K N -0.679 119.734 120.400 0.022 0.000 2.167 168 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 168 K C 1.387 178.001 176.600 0.024 0.000 1.052 168 K CA 1.408 57.708 56.287 0.022 0.000 0.956 168 K CB -0.201 32.316 32.500 0.029 0.000 0.735 168 K HN 0.416 nan 8.250 nan 0.000 0.451 169 N N -0.559 118.161 118.700 0.032 0.000 2.118 169 N HA 0.074 4.814 4.740 -0.000 0.000 0.226 169 N C -0.677 174.851 175.510 0.031 0.000 1.305 169 N CA -0.295 52.776 53.050 0.033 0.000 0.890 169 N CB 0.527 39.041 38.487 0.046 0.000 1.118 169 N HN -0.091 nan 8.380 nan 0.000 0.511 170 L N 1.238 122.478 121.223 0.027 0.000 2.381 170 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 170 L C -1.062 175.797 176.870 -0.019 0.000 0.988 170 L CA -0.417 54.435 54.840 0.020 0.000 0.824 170 L CB 2.101 44.193 42.059 0.054 0.000 1.263 170 L HN 0.068 nan 8.230 nan 0.000 0.410 171 S N 4.818 120.506 115.700 -0.020 0.000 2.595 171 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 171 S C -1.208 173.345 174.600 -0.078 0.000 1.117 171 S CA -0.569 57.590 58.200 -0.068 0.000 0.873 171 S CB 1.189 64.394 63.200 0.008 0.000 1.108 171 S HN 0.535 nan 8.310 nan 0.000 0.477 172 I N 2.573 123.015 120.570 -0.214 0.000 2.569 172 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 172 I C -1.674 174.314 176.117 -0.215 0.000 1.088 172 I CA -0.403 60.828 61.300 -0.116 0.000 1.047 172 I CB 1.955 39.844 38.000 -0.186 0.000 1.237 172 I HN 0.522 nan 8.210 nan 0.000 0.421 173 F N 3.410 123.386 119.950 0.044 0.000 2.539 173 F HA 0.517 5.044 4.527 -0.000 0.000 0.328 173 F C 0.193 176.077 175.800 0.139 0.000 1.148 173 F CA -0.610 57.427 58.000 0.062 0.000 0.940 173 F CB 2.361 41.259 39.000 -0.171 0.000 1.194 173 F HN 0.353 nan 8.300 nan 0.000 0.438 174 T N 0.567 115.299 114.554 0.297 0.000 2.887 174 T HA 0.808 5.158 4.350 -0.000 0.000 0.288 174 T C -0.886 173.881 174.700 0.111 0.000 1.021 174 T CA -0.850 61.377 62.100 0.212 0.000 1.000 174 T CB 1.622 70.623 68.868 0.223 0.000 1.034 174 T HN 0.528 nan 8.240 nan 0.000 0.467 175 V N -0.429 119.496 119.914 0.019 0.000 2.495 175 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 175 V C 1.101 177.025 176.094 -0.284 0.000 1.031 175 V CA -0.058 62.120 62.300 -0.202 0.000 0.871 175 V CB 0.384 31.928 31.823 -0.465 0.000 0.988 175 V HN 1.789 nan 8.190 nan 0.000 0.432 176 G N 2.625 111.340 108.800 -0.141 0.000 2.203 176 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.263 176 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.263 176 G C 0.569 175.439 174.900 -0.050 0.000 1.012 176 G CA 0.221 45.348 45.100 0.045 0.000 0.749 176 G HN 1.880 nan 8.290 nan 0.000 0.512 177 G N 0.185 108.952 108.800 -0.055 0.000 2.444 177 G HA2 0.673 4.633 3.960 -0.000 0.000 0.268 177 G HA3 0.673 4.633 3.960 -0.000 0.000 0.268 177 G C -1.596 173.322 174.900 0.029 0.000 1.203 177 G CA -0.501 44.576 45.100 -0.039 0.000 0.835 177 G HN 0.311 nan 8.290 nan 0.000 0.543 178 P HA 0.309 nan 4.420 nan 0.000 0.281 178 P C -0.360 177.026 177.300 0.144 0.000 1.281 178 P CA -0.813 62.312 63.100 0.042 0.000 0.811 178 P CB 1.468 33.155 31.700 -0.022 0.000 1.154 179 R N 0.039 120.515 120.500 -0.039 0.000 2.537 179 R HA 0.167 4.507 4.340 -0.000 0.000 0.280 179 R C 0.972 177.380 176.300 0.181 0.000 1.058 179 R CA -0.293 55.759 56.100 -0.080 0.000 1.057 179 R CB 0.202 30.337 30.300 -0.276 0.000 0.973 179 R HN 0.273 nan 8.270 nan 0.000 0.438 180 V N 1.370 121.474 119.914 0.317 0.000 2.795 180 V HA 0.196 4.316 4.120 -0.000 0.000 0.243 180 V C 0.994 177.271 176.094 0.305 0.000 1.069 180 V CA 1.104 63.602 62.300 0.330 0.000 1.089 180 V CB 0.448 32.413 31.823 0.238 0.000 0.756 180 V HN 0.965 nan 8.190 nan 0.000 0.471 181 G N 0.099 109.100 108.800 0.335 0.000 2.660 181 G HA2 0.387 4.347 3.960 -0.000 0.000 0.290 181 G HA3 0.387 4.347 3.960 -0.000 0.000 0.290 181 G C -0.858 174.178 174.900 0.228 0.000 1.432 181 G CA -0.403 44.770 45.100 0.121 0.000 0.807 181 G HN 0.417 nan 8.290 nan 0.000 0.485 182 N N -0.005 118.710 118.700 0.024 0.000 2.229 182 N HA 0.229 4.969 4.740 -0.000 0.000 0.242 182 N C -1.564 173.994 175.510 0.079 0.000 1.327 182 N CA -0.693 52.322 53.050 -0.059 0.000 0.896 182 N CB 0.980 39.218 38.487 -0.415 0.000 1.129 182 N HN 0.091 nan 8.380 nan 0.000 0.490 183 P HA -0.086 nan 4.420 nan 0.000 0.220 183 P C 0.742 178.116 177.300 0.122 0.000 1.148 183 P CA 1.346 64.495 63.100 0.082 0.000 0.803 183 P CB 0.051 31.772 31.700 0.036 0.000 0.782 184 T N -1.215 113.397 114.554 0.097 0.000 2.770 184 T HA -0.093 4.257 4.350 -0.000 0.000 0.258 184 T C 1.427 176.273 174.700 0.243 0.000 1.039 184 T CA 0.736 62.921 62.100 0.142 0.000 1.143 184 T CB -1.090 67.817 68.868 0.066 0.000 0.866 184 T HN 0.003 nan 8.240 nan 0.000 0.428 185 F N 2.551 122.533 119.950 0.054 0.000 2.091 185 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 185 F C 2.470 178.354 175.800 0.141 0.000 1.103 185 F CA 1.234 59.267 58.000 0.055 0.000 1.228 185 F CB -0.675 38.264 39.000 -0.102 0.000 0.984 185 F HN 0.148 nan 8.300 nan 0.000 0.477 186 A N -0.880 122.025 122.820 0.142 0.000 1.933 186 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 186 A C 2.103 179.697 177.584 0.017 0.000 1.175 186 A CA 1.530 53.601 52.037 0.057 0.000 0.628 186 A CB -1.650 17.445 19.000 0.157 0.000 0.814 186 A HN 0.628 nan 8.150 nan 0.000 0.444 187 Y N -0.935 119.367 120.300 0.004 0.000 2.128 187 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 187 Y C 2.239 178.122 175.900 -0.028 0.000 1.154 187 Y CA 2.250 60.350 58.100 0.000 0.000 1.149 187 Y CB -0.743 37.736 38.460 0.032 0.000 0.976 187 Y HN 0.455 nan 8.280 nan 0.000 0.505 188 Y N -0.043 120.204 120.300 -0.087 0.000 2.145 188 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 188 Y C 2.359 178.068 175.900 -0.319 0.000 1.145 188 Y CA 2.087 60.088 58.100 -0.165 0.000 1.148 188 Y CB -0.927 37.483 38.460 -0.084 0.000 0.981 188 Y HN -0.018 nan 8.280 nan 0.000 0.507 189 V N 1.088 120.647 119.914 -0.591 0.000 2.324 189 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 189 V C 2.439 178.247 176.094 -0.477 0.000 1.060 189 V CA 2.432 64.370 62.300 -0.602 0.000 1.042 189 V CB -0.796 30.764 31.823 -0.437 0.000 0.650 189 V HN 0.588 nan 8.190 nan 0.000 0.450 190 E N 0.446 120.415 120.200 -0.385 0.000 2.106 190 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 190 E C 2.259 178.611 176.600 -0.414 0.000 0.984 190 E CA 1.402 57.602 56.400 -0.335 0.000 0.806 190 E CB -0.157 29.368 29.700 -0.291 0.000 0.750 190 E HN 0.703 nan 8.360 nan 0.000 0.458 191 S N -0.253 115.120 115.700 -0.545 0.000 2.489 191 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 191 S C 2.081 176.452 174.600 -0.382 0.000 0.995 191 S CA 1.272 59.192 58.200 -0.465 0.000 0.934 191 S CB -0.508 62.399 63.200 -0.489 0.000 0.771 191 S HN 0.443 nan 8.310 nan 0.000 0.522 192 T N -2.193 112.041 114.554 -0.533 0.000 2.904 192 T HA 0.292 4.642 4.350 -0.000 0.000 0.267 192 T C 1.875 176.300 174.700 -0.460 0.000 1.059 192 T CA 1.328 63.067 62.100 -0.602 0.000 1.137 192 T CB -1.046 67.198 68.868 -1.039 0.000 0.879 192 T HN 1.333 nan 8.240 nan 0.000 0.467 193 G N 1.072 109.655 108.800 -0.362 0.000 2.175 193 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 193 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 193 G C 0.032 174.788 174.900 -0.240 0.000 0.982 193 G CA -0.062 44.891 45.100 -0.245 0.000 0.641 193 G HN 0.567 nan 8.290 nan 0.000 0.527 194 I N 3.191 123.562 120.570 -0.331 0.000 2.494 194 I HA 0.195 4.364 4.170 -0.000 0.000 0.289 194 I C -1.366 174.639 176.117 -0.186 0.000 1.106 194 I CA -2.443 58.691 61.300 -0.276 0.000 1.369 194 I CB 0.088 37.859 38.000 -0.382 0.000 1.410 194 I HN 0.013 nan 8.210 nan 0.000 0.523 195 P HA 0.028 nan 4.420 nan 0.000 0.264 195 P C -0.807 176.401 177.300 -0.153 0.000 1.193 195 P CA 0.132 63.141 63.100 -0.152 0.000 0.763 195 P CB 0.409 32.013 31.700 -0.160 0.000 0.810 196 F N 3.666 123.424 119.950 -0.320 0.000 2.612 196 F HA 0.258 4.785 4.527 -0.000 0.000 0.332 196 F C -0.844 174.784 175.800 -0.288 0.000 1.167 196 F CA -1.142 56.665 58.000 -0.321 0.000 0.970 196 F CB 1.688 40.550 39.000 -0.229 0.000 1.234 196 F HN 0.152 nan 8.300 nan 0.000 0.453 197 Q N 6.575 126.178 119.800 -0.327 0.000 2.431 197 Q HA 0.344 4.683 4.340 -0.000 0.000 0.249 197 Q C -0.338 175.449 176.000 -0.354 0.000 1.025 197 Q CA -0.358 55.256 55.803 -0.314 0.000 0.835 197 Q CB 1.589 30.316 28.738 -0.018 0.000 1.207 197 Q HN 0.669 nan 8.270 nan 0.000 0.490 198 R N 1.186 121.343 120.500 -0.572 0.000 2.298 198 R HA 0.354 4.694 4.340 -0.000 0.000 0.310 198 R C -0.191 175.945 176.300 -0.273 0.000 1.068 198 R CA 0.009 55.857 56.100 -0.419 0.000 0.957 198 R CB 0.711 30.668 30.300 -0.571 0.000 1.003 198 R HN 0.265 nan 8.270 nan 0.000 0.454 199 T N 2.584 117.070 114.554 -0.114 0.000 2.794 199 T HA 0.314 4.664 4.350 -0.000 0.000 0.280 199 T C -0.680 174.105 174.700 0.142 0.000 0.987 199 T CA -0.622 61.459 62.100 -0.032 0.000 0.993 199 T CB 1.633 70.564 68.868 0.106 0.000 0.939 199 T HN 0.349 nan 8.240 nan 0.000 0.449 200 V N 3.633 123.659 119.914 0.187 0.000 2.656 200 V HA 0.611 4.731 4.120 -0.000 0.000 0.307 200 V C -1.233 175.080 176.094 0.366 0.000 1.051 200 V CA -0.882 61.601 62.300 0.305 0.000 0.893 200 V CB 1.752 33.622 31.823 0.078 0.000 0.999 200 V HN 1.007 nan 8.190 nan 0.000 0.426 201 H N 6.278 125.371 119.070 0.039 0.000 2.597 201 H HA 0.535 5.091 4.556 -0.000 0.000 0.303 201 H C 0.662 176.013 175.328 0.038 0.000 1.057 201 H CA 0.331 56.247 56.048 -0.220 0.000 1.261 201 H CB 0.494 29.706 29.762 -0.917 0.000 1.397 201 H HN 0.946 nan 8.280 nan 0.000 0.461 202 K N 2.547 122.951 120.400 0.008 0.000 1.692 202 K HA -0.362 3.958 4.320 -0.000 0.000 0.132 202 K C 0.451 177.233 176.600 0.303 0.000 1.028 202 K CA 1.975 58.323 56.287 0.103 0.000 0.304 202 K CB -0.642 31.584 32.500 -0.455 0.000 0.686 202 K HN 0.672 nan 8.250 nan 0.000 0.815 203 R N 1.967 122.532 120.500 0.109 0.000 2.480 203 R HA 0.082 4.422 4.340 -0.000 0.000 0.277 203 R C -0.295 176.082 176.300 0.128 0.000 1.008 203 R CA -0.151 56.030 56.100 0.135 0.000 1.090 203 R CB -0.141 30.225 30.300 0.110 0.000 1.234 203 R HN 0.339 nan 8.270 nan 0.000 0.549 204 D N 1.333 121.813 120.400 0.134 0.000 2.662 204 D HA -0.130 4.510 4.640 -0.000 0.000 0.233 204 D C 1.138 177.508 176.300 0.117 0.000 1.129 204 D CA 0.463 54.546 54.000 0.139 0.000 0.851 204 D CB 0.625 41.545 40.800 0.199 0.000 1.152 204 D HN 0.153 nan 8.370 nan 0.000 0.507 205 I N 3.488 124.093 120.570 0.059 0.000 2.286 205 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 205 I C 2.273 178.380 176.117 -0.017 0.000 1.115 205 I CA 0.391 61.723 61.300 0.053 0.000 1.392 205 I CB -0.200 37.806 38.000 0.010 0.000 1.065 205 I HN 0.324 nan 8.210 nan 0.000 0.418 206 V N 1.340 121.142 119.914 -0.186 0.000 2.515 206 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 206 V C -0.471 175.524 176.094 -0.165 0.000 1.058 206 V CA 1.755 63.904 62.300 -0.251 0.000 1.064 206 V CB -1.697 29.761 31.823 -0.609 0.000 0.675 206 V HN 0.314 nan 8.190 nan 0.000 0.461 207 P HA -0.096 nan 4.420 nan 0.000 0.228 207 P C 0.956 178.103 177.300 -0.255 0.000 1.151 207 P CA 1.174 64.171 63.100 -0.171 0.000 0.770 207 P CB -0.086 31.421 31.700 -0.321 0.000 0.786 208 H N -2.181 116.874 119.070 -0.025 0.000 2.505 208 H HA 0.331 4.887 4.556 -0.000 0.000 0.286 208 H C -0.015 175.223 175.328 -0.149 0.000 1.072 208 H CA -0.032 55.966 56.048 -0.082 0.000 1.141 208 H CB 0.459 30.171 29.762 -0.084 0.000 1.550 208 H HN -0.025 nan 8.280 nan 0.000 0.547 209 V N 2.019 121.862 119.914 -0.120 0.000 2.709 209 V HA 0.255 4.375 4.120 -0.000 0.000 0.308 209 V C -2.230 173.666 176.094 -0.330 0.000 1.062 209 V CA -2.176 59.991 62.300 -0.221 0.000 0.901 209 V CB 2.905 34.692 31.823 -0.060 0.000 1.003 209 V HN 0.020 nan 8.190 nan 0.000 0.425 210 P HA 0.065 nan 4.420 nan 0.000 0.264 210 P C -2.511 174.373 177.300 -0.693 0.000 1.179 210 P CA -0.391 61.975 63.100 -1.225 0.000 0.763 210 P CB -0.053 30.477 31.700 -1.949 0.000 0.806 211 P HA 0.060 nan 4.420 nan 0.000 0.274 211 P C 0.339 177.651 177.300 0.020 0.000 1.231 211 P CA 0.041 63.054 63.100 -0.144 0.000 0.790 211 P CB 0.888 32.548 31.700 -0.067 0.000 0.951 212 Q N 0.918 120.730 119.800 0.019 0.000 2.226 212 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 212 Q C 2.117 178.133 176.000 0.027 0.000 0.975 212 Q CA 1.929 57.769 55.803 0.062 0.000 0.866 212 Q CB -0.493 28.258 28.738 0.023 0.000 0.915 212 Q HN 0.618 nan 8.270 nan 0.000 0.440 213 S N 0.299 115.950 115.700 -0.081 0.000 2.402 213 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 213 S C 1.419 175.817 174.600 -0.337 0.000 1.030 213 S CA 1.063 59.111 58.200 -0.254 0.000 1.003 213 S CB -0.423 62.515 63.200 -0.435 0.000 0.813 213 S HN 0.318 nan 8.310 nan 0.000 0.477 214 F N 1.978 121.975 119.950 0.078 0.000 2.797 214 F HA 0.421 4.948 4.527 -0.000 0.000 0.302 214 F C 1.945 177.871 175.800 0.209 0.000 1.130 214 F CA 0.067 58.158 58.000 0.151 0.000 1.387 214 F CB -0.042 39.058 39.000 0.167 0.000 1.107 214 F HN 0.439 nan 8.300 nan 0.000 0.577 215 G N -0.353 108.635 108.800 0.313 0.000 2.135 215 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.183 215 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.183 215 G C -0.023 174.985 174.900 0.180 0.000 1.004 215 G CA -0.747 44.480 45.100 0.212 0.000 0.677 215 G HN 0.140 nan 8.290 nan 0.000 0.512 216 F N -0.715 119.338 119.950 0.171 0.000 2.377 216 F HA 0.845 5.372 4.527 -0.000 0.000 0.328 216 F C 0.424 176.250 175.800 0.043 0.000 1.094 216 F CA -0.983 57.091 58.000 0.122 0.000 1.093 216 F CB 1.732 40.727 39.000 -0.008 0.000 1.214 216 F HN 0.163 nan 8.300 nan 0.000 0.518 217 L N 2.280 123.637 121.223 0.224 0.000 2.565 217 L HA 0.388 4.728 4.340 -0.000 0.000 0.261 217 L C -1.339 175.629 176.870 0.163 0.000 0.932 217 L CA -0.440 54.479 54.840 0.132 0.000 0.878 217 L CB 1.242 43.380 42.059 0.131 0.000 1.333 217 L HN 0.473 nan 8.230 nan 0.000 0.409 218 H N 5.147 124.298 119.070 0.135 0.000 2.722 218 H HA 0.381 4.937 4.556 -0.000 0.000 0.328 218 H C -2.291 173.090 175.328 0.089 0.000 1.067 218 H CA -1.202 54.918 56.048 0.120 0.000 1.447 218 H CB 0.966 30.744 29.762 0.026 0.000 1.469 218 H HN 0.477 nan 8.280 nan 0.000 0.544 219 P HA 0.295 nan 4.420 nan 0.000 0.293 219 P C 0.166 177.451 177.300 -0.026 0.000 1.304 219 P CA -0.146 63.041 63.100 0.145 0.000 0.767 219 P CB 1.193 32.990 31.700 0.161 0.000 1.247 220 G N -1.935 106.780 108.800 -0.141 0.000 2.707 220 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 220 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 220 G C -1.031 173.627 174.900 -0.404 0.000 1.315 220 G CA -0.274 44.507 45.100 -0.533 0.000 0.832 220 G HN 0.658 nan 8.290 nan 0.000 0.573 221 V N 0.026 119.708 119.914 -0.388 0.000 2.347 221 V HA 0.730 4.850 4.120 -0.000 0.000 0.280 221 V C 0.563 176.487 176.094 -0.282 0.000 1.021 221 V CA -0.003 62.154 62.300 -0.238 0.000 0.847 221 V CB 1.335 33.080 31.823 -0.130 0.000 0.990 221 V HN 0.986 nan 8.190 nan 0.000 0.444 222 E N 5.119 125.181 120.200 -0.230 0.000 2.217 222 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 222 E C -0.081 176.431 176.600 -0.146 0.000 1.068 222 E CA -0.210 56.057 56.400 -0.221 0.000 0.882 222 E CB 0.659 30.253 29.700 -0.177 0.000 1.039 222 E HN 0.936 nan 8.360 nan 0.000 0.418 223 S N 4.222 119.787 115.700 -0.225 0.000 2.489 223 S HA 0.424 4.894 4.470 -0.000 0.000 0.291 223 S C -0.996 173.614 174.600 0.016 0.000 1.151 223 S CA -0.994 57.106 58.200 -0.167 0.000 1.082 223 S CB 0.856 63.726 63.200 -0.549 0.000 1.019 223 S HN 0.559 nan 8.310 nan 0.000 0.492 224 W N 3.835 125.077 121.300 -0.097 0.000 2.656 224 W HA 0.620 5.280 4.660 -0.000 0.000 0.327 224 W C -1.709 174.782 176.519 -0.046 0.000 1.041 224 W CA -2.029 55.276 57.345 -0.067 0.000 1.229 224 W CB 0.750 30.181 29.460 -0.048 0.000 1.397 224 W HN 0.653 nan 8.180 nan 0.000 0.479 225 I N 7.515 127.927 120.570 -0.263 0.000 2.287 225 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 225 I C 1.426 177.112 176.117 -0.718 0.000 1.069 225 I CA -0.203 60.886 61.300 -0.352 0.000 1.237 225 I CB 1.096 38.959 38.000 -0.228 0.000 1.418 225 I HN 0.530 nan 8.210 nan 0.000 0.481 226 K N 3.462 123.322 120.400 -0.899 0.000 2.103 226 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 226 K C 0.549 176.802 176.600 -0.578 0.000 1.052 226 K CA 0.873 56.476 56.287 -1.138 0.000 0.945 226 K CB 0.321 32.251 32.500 -0.950 0.000 0.722 226 K HN 0.739 nan 8.250 nan 0.000 0.443 227 S N -2.080 113.398 115.700 -0.370 0.000 2.552 227 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 227 S C 0.044 174.565 174.600 -0.133 0.000 1.150 227 S CA -0.327 57.739 58.200 -0.223 0.000 0.849 227 S CB 1.523 64.623 63.200 -0.167 0.000 1.113 227 S HN 0.508 nan 8.310 nan 0.000 0.458 228 G N 1.755 110.509 108.800 -0.077 0.000 2.566 228 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 228 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 228 G C 0.660 175.568 174.900 0.014 0.000 1.225 228 G CA 0.911 46.000 45.100 -0.018 0.000 0.966 228 G HN 1.920 nan 8.290 nan 0.000 0.560 229 T N -0.677 113.907 114.554 0.050 0.000 2.985 229 T HA 0.429 4.779 4.350 -0.000 0.000 0.254 229 T C 1.853 176.666 174.700 0.189 0.000 1.021 229 T CA 1.699 63.875 62.100 0.127 0.000 0.957 229 T CB -0.358 68.586 68.868 0.127 0.000 1.047 229 T HN 1.784 nan 8.240 nan 0.000 0.511 230 S N -0.395 115.371 115.700 0.110 0.000 2.817 230 S HA 0.266 4.736 4.470 -0.000 0.000 0.262 230 S C 0.219 174.858 174.600 0.065 0.000 1.051 230 S CA -0.568 57.706 58.200 0.124 0.000 1.185 230 S CB -0.714 62.543 63.200 0.095 0.000 1.152 230 S HN 0.411 nan 8.310 nan 0.000 0.653 231 N N 2.148 120.849 118.700 0.000 0.000 2.968 231 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 231 N C -0.941 174.513 175.510 -0.093 0.000 1.174 231 N CA 0.012 53.030 53.050 -0.054 0.000 1.096 231 N CB 0.424 38.848 38.487 -0.104 0.000 1.403 231 N HN 0.153 nan 8.380 nan 0.000 0.522 232 V N 2.313 122.229 119.914 0.004 0.000 2.472 232 V HA 0.248 4.368 4.120 -0.000 0.000 0.290 232 V C 0.047 176.162 176.094 0.036 0.000 1.037 232 V CA -0.643 61.676 62.300 0.031 0.000 0.908 232 V CB 1.601 33.548 31.823 0.206 0.000 0.985 232 V HN 0.534 nan 8.190 nan 0.000 0.454 233 Q N 4.099 123.910 119.800 0.018 0.000 2.330 233 Q HA 0.594 4.934 4.340 -0.000 0.000 0.269 233 Q C -1.416 174.646 176.000 0.103 0.000 1.022 233 Q CA -0.602 55.238 55.803 0.062 0.000 0.796 233 Q CB 1.781 30.553 28.738 0.057 0.000 1.271 233 Q HN 0.743 nan 8.270 nan 0.000 0.450 234 I N 3.348 123.976 120.570 0.098 0.000 2.315 234 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 234 I C -0.464 175.690 176.117 0.063 0.000 1.006 234 I CA -0.789 60.558 61.300 0.078 0.000 1.265 234 I CB 1.198 39.264 38.000 0.109 0.000 1.387 234 I HN 0.649 nan 8.210 nan 0.000 0.475 235 c N 4.436 123.062 118.600 0.042 0.000 2.373 235 c HA 0.145 4.715 4.570 -0.000 0.000 0.354 235 c C 1.821 175.911 174.090 -0.000 0.000 1.249 235 c CA -0.439 55.906 56.329 0.026 0.000 1.784 235 c CB 0.065 42.583 42.510 0.013 0.000 2.408 235 c HN 0.858 nan 8.230 nan 0.000 0.542 236 T N 0.097 114.655 114.554 0.007 0.000 3.148 236 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 236 T C 0.727 175.414 174.700 -0.021 0.000 1.134 236 T CA 0.053 62.152 62.100 -0.003 0.000 1.051 236 T CB -0.097 68.778 68.868 0.011 0.000 0.959 236 T HN 0.552 nan 8.240 nan 0.000 0.525 237 S N 1.576 117.261 115.700 -0.025 0.000 2.614 237 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 237 S C 0.691 175.257 174.600 -0.055 0.000 1.303 237 S CA -0.635 57.547 58.200 -0.031 0.000 1.000 237 S CB 1.234 64.423 63.200 -0.018 0.000 0.935 237 S HN 0.402 nan 8.310 nan 0.000 0.551 238 E N 0.121 120.288 120.200 -0.054 0.000 2.444 238 E HA 0.291 4.641 4.350 -0.000 0.000 0.191 238 E C -0.722 175.846 176.600 -0.053 0.000 1.041 238 E CA 0.226 56.581 56.400 -0.074 0.000 0.883 238 E CB 0.165 29.815 29.700 -0.083 0.000 1.024 238 E HN 0.286 nan 8.360 nan 0.000 0.470 239 I N 1.104 121.657 120.570 -0.028 0.000 2.610 239 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 239 I C -0.242 175.881 176.117 0.009 0.000 1.163 239 I CA -0.865 60.441 61.300 0.010 0.000 1.044 239 I CB 1.921 39.939 38.000 0.030 0.000 1.251 239 I HN 0.058 nan 8.210 nan 0.000 0.424 240 E N 4.195 124.415 120.200 0.034 0.000 2.760 240 E HA -0.035 4.315 4.350 -0.000 0.000 0.268 240 E C -0.522 176.091 176.600 0.022 0.000 0.935 240 E CA 0.599 57.022 56.400 0.037 0.000 0.960 240 E CB 0.626 30.390 29.700 0.106 0.000 0.931 240 E HN 0.671 nan 8.360 nan 0.000 0.483 241 T N 0.924 115.481 114.554 0.004 0.000 2.907 241 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 241 T C 0.576 175.269 174.700 -0.012 0.000 1.043 241 T CA -0.633 61.467 62.100 -0.001 0.000 1.003 241 T CB 1.522 70.389 68.868 -0.002 0.000 1.084 241 T HN 0.599 nan 8.240 nan 0.000 0.483 242 K N 0.661 121.053 120.400 -0.014 0.000 2.555 242 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 242 K C 0.344 176.922 176.600 -0.037 0.000 1.032 242 K CA 0.696 56.965 56.287 -0.030 0.000 1.004 242 K CB -0.067 32.419 32.500 -0.024 0.000 0.804 242 K HN 0.460 nan 8.250 nan 0.000 0.496 243 D N 0.800 121.190 120.400 -0.016 0.000 2.249 243 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 243 D C 1.316 177.634 176.300 0.030 0.000 0.962 243 D CA 0.436 54.444 54.000 0.012 0.000 0.860 243 D CB 0.008 40.828 40.800 0.034 0.000 0.955 243 D HN 0.253 nan 8.370 nan 0.000 0.505 244 c N 0.399 118.990 118.600 -0.015 0.000 2.576 244 c HA 0.069 4.639 4.570 -0.000 0.000 0.085 244 c C 2.720 176.465 174.090 -0.575 0.000 2.426 244 c CA 0.579 56.909 56.329 0.002 0.000 1.639 244 c CB -0.455 42.117 42.510 0.103 0.000 2.479 244 c HN 0.328 nan 8.230 nan 0.000 0.288 245 S N 1.508 116.724 115.700 -0.807 0.000 2.481 245 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 245 S C 1.175 175.445 174.600 -0.550 0.000 0.996 245 S CA 1.272 58.710 58.200 -1.269 0.000 0.942 245 S CB -0.715 61.981 63.200 -0.839 0.000 0.768 245 S HN 0.584 nan 8.310 nan 0.000 0.520 246 N N 2.628 121.177 118.700 -0.251 0.000 2.309 246 N HA -0.066 4.673 4.740 -0.000 0.000 0.182 246 N C 1.770 177.126 175.510 -0.255 0.000 1.018 246 N CA 1.425 54.367 53.050 -0.180 0.000 0.876 246 N CB -0.591 37.851 38.487 -0.076 0.000 0.972 246 N HN 0.772 nan 8.380 nan 0.000 0.434 247 S N 0.610 116.161 115.700 -0.248 0.000 2.584 247 S HA -0.099 4.371 4.470 -0.000 0.000 0.240 247 S C 1.586 176.125 174.600 -0.102 0.000 0.975 247 S CA 0.562 58.676 58.200 -0.144 0.000 0.949 247 S CB -0.513 62.639 63.200 -0.079 0.000 0.761 247 S HN 0.401 nan 8.310 nan 0.000 0.536 248 I N -1.866 118.599 120.570 -0.174 0.000 4.057 248 I HA 0.411 4.581 4.170 -0.000 0.000 0.334 248 I C 0.280 176.355 176.117 -0.070 0.000 1.308 248 I CA -0.738 60.551 61.300 -0.018 0.000 1.125 248 I CB -0.381 37.641 38.000 0.036 0.000 1.034 248 I HN -0.060 nan 8.210 nan 0.000 0.401 249 V N 5.029 124.782 119.914 -0.269 0.000 2.788 249 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 249 V C -0.995 174.871 176.094 -0.380 0.000 1.069 249 V CA -0.328 61.754 62.300 -0.364 0.000 1.173 249 V CB 0.200 31.777 31.823 -0.409 0.000 0.925 249 V HN 0.363 nan 8.190 nan 0.000 0.492 250 P HA 0.189 nan 4.420 nan 0.000 0.254 250 P C -0.253 176.678 177.300 -0.615 0.000 1.494 250 P CA -0.159 62.583 63.100 -0.596 0.000 0.961 250 P CB 0.041 31.445 31.700 -0.493 0.000 1.493 251 F N 0.630 120.536 119.950 -0.072 0.000 2.652 251 F HA 0.266 4.793 4.527 -0.000 0.000 0.352 251 F C 1.152 176.930 175.800 -0.036 0.000 1.259 251 F CA 0.211 58.188 58.000 -0.039 0.000 1.249 251 F CB -0.378 38.607 39.000 -0.025 0.000 1.628 251 F HN -0.212 nan 8.300 nan 0.000 0.654 252 T N 0.956 115.532 114.554 0.037 0.000 2.912 252 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 252 T C -0.746 173.992 174.700 0.064 0.000 1.030 252 T CA -0.721 61.396 62.100 0.029 0.000 1.020 252 T CB 1.636 70.473 68.868 -0.052 0.000 1.056 252 T HN 0.316 nan 8.240 nan 0.000 0.480 253 S N 2.419 118.164 115.700 0.075 0.000 2.652 253 S HA 0.279 4.749 4.470 -0.000 0.000 0.273 253 S C 0.610 175.262 174.600 0.088 0.000 1.172 253 S CA -0.670 57.578 58.200 0.079 0.000 1.009 253 S CB 0.770 64.019 63.200 0.081 0.000 1.094 253 S HN 0.683 nan 8.310 nan 0.000 0.471 254 I N 5.432 126.055 120.570 0.087 0.000 2.361 254 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 254 I C 1.344 177.551 176.117 0.149 0.000 1.133 254 I CA 1.401 62.765 61.300 0.108 0.000 1.413 254 I CB 0.027 38.094 38.000 0.111 0.000 1.073 254 I HN 0.726 nan 8.210 nan 0.000 0.424 255 L N 0.293 121.590 121.223 0.124 0.000 2.261 255 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 255 L C 1.839 178.788 176.870 0.132 0.000 1.114 255 L CA 1.493 56.405 54.840 0.120 0.000 0.777 255 L CB -1.856 40.257 42.059 0.090 0.000 0.910 255 L HN 0.324 nan 8.230 nan 0.000 0.440 256 D N -1.864 118.627 120.400 0.153 0.000 2.234 256 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 256 D C 2.037 178.491 176.300 0.258 0.000 0.962 256 D CA 0.594 54.722 54.000 0.214 0.000 0.855 256 D CB -0.072 40.816 40.800 0.146 0.000 0.951 256 D HN 0.315 nan 8.370 nan 0.000 0.500 257 H N 0.200 119.343 119.070 0.121 0.000 2.489 257 H HA -0.065 4.491 4.556 -0.000 0.000 0.295 257 H C 1.291 176.732 175.328 0.188 0.000 1.082 257 H CA 0.863 56.998 56.048 0.146 0.000 1.295 257 H CB -0.018 29.710 29.762 -0.056 0.000 1.380 257 H HN 0.005 nan 8.280 nan 0.000 0.548 258 L N -0.843 120.428 121.223 0.080 0.000 2.592 258 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 258 L C 0.384 177.216 176.870 -0.065 0.000 1.127 258 L CA 0.399 55.225 54.840 -0.022 0.000 0.884 258 L CB -0.087 42.002 42.059 0.050 0.000 1.065 258 L HN 0.142 nan 8.230 nan 0.000 0.457 259 S N -1.169 114.481 115.700 -0.084 0.000 2.543 259 S HA 0.601 5.071 4.470 -0.000 0.000 0.273 259 S C -1.827 172.481 174.600 -0.486 0.000 1.152 259 S CA -0.381 57.716 58.200 -0.172 0.000 0.910 259 S CB 0.770 63.868 63.200 -0.169 0.000 1.105 259 S HN -0.015 nan 8.310 nan 0.000 0.465 260 Y N 3.411 123.487 120.300 -0.374 0.000 2.331 260 Y HA 0.478 5.028 4.550 -0.000 0.000 0.326 260 Y C -0.096 175.673 175.900 -0.218 0.000 1.020 260 Y CA -1.102 56.721 58.100 -0.462 0.000 1.136 260 Y CB 0.986 39.344 38.460 -0.171 0.000 1.157 260 Y HN 0.776 nan 8.280 nan 0.000 0.444 261 F N 1.572 121.478 119.950 -0.073 0.000 3.100 261 F HA -0.351 4.176 4.527 -0.000 0.000 0.283 261 F C 0.648 176.455 175.800 0.011 0.000 0.900 261 F CA 1.286 59.297 58.000 0.018 0.000 1.010 261 F CB -2.035 37.016 39.000 0.086 0.000 1.029 261 F HN 0.684 nan 8.300 nan 0.000 0.637 262 D N -1.157 119.278 120.400 0.058 0.000 3.079 262 D HA -0.230 4.410 4.640 -0.000 0.000 0.214 262 D C 0.169 176.507 176.300 0.063 0.000 1.145 262 D CA 1.411 55.435 54.000 0.040 0.000 0.958 262 D CB -0.779 40.059 40.800 0.063 0.000 1.117 262 D HN 0.537 nan 8.370 nan 0.000 0.416 263 I N 0.622 121.258 120.570 0.109 0.000 2.396 263 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 263 I C 0.847 176.983 176.117 0.031 0.000 0.999 263 I CA -0.675 60.687 61.300 0.103 0.000 1.310 263 I CB 1.170 39.278 38.000 0.179 0.000 1.404 263 I HN 0.043 nan 8.210 nan 0.000 0.496 264 N N 6.027 124.725 118.700 -0.004 0.000 2.488 264 N HA 0.086 4.826 4.740 -0.000 0.000 0.274 264 N C -0.974 174.451 175.510 -0.142 0.000 1.111 264 N CA -0.091 52.919 53.050 -0.065 0.000 0.974 264 N CB 0.973 39.430 38.487 -0.049 0.000 1.089 264 N HN 0.527 nan 8.380 nan 0.000 0.465 265 E N 2.881 122.906 120.200 -0.292 0.000 2.255 265 E HA 0.343 4.693 4.350 -0.000 0.000 0.245 265 E C 0.237 176.402 176.600 -0.726 0.000 0.909 265 E CA -0.531 55.499 56.400 -0.618 0.000 0.747 265 E CB 1.241 30.212 29.700 -1.214 0.000 1.215 265 E HN 0.943 nan 8.360 nan 0.000 0.424 266 G N 1.165 109.324 108.800 -1.069 0.000 3.110 266 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.205 266 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.205 266 G C 0.816 175.491 174.900 -0.375 0.000 1.019 266 G CA 0.033 44.630 45.100 -0.839 0.000 0.826 266 G HN 0.334 nan 8.290 nan 0.000 0.481 267 S N -0.905 114.677 115.700 -0.196 0.000 2.893 267 S HA 0.317 4.787 4.470 -0.000 0.000 0.258 267 S C 0.709 175.308 174.600 -0.003 0.000 1.034 267 S CA 0.619 58.788 58.200 -0.052 0.000 1.167 267 S CB 0.470 63.643 63.200 -0.044 0.000 1.137 267 S HN 1.624 nan 8.310 nan 0.000 0.650 268 c N 2.617 121.225 118.600 0.014 0.000 4.056 268 c HA -0.165 4.405 4.570 -0.000 0.000 0.302 268 c C 0.126 174.211 174.090 -0.008 0.000 1.356 268 c CA 0.256 56.599 56.329 0.024 0.000 2.074 268 c CB -2.725 39.808 42.510 0.038 0.000 1.328 268 c HN 0.529 nan 8.230 nan 0.000 0.684 269 L N 0.000 121.213 121.223 -0.017 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 269 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502