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 1f7t_1_F DATA FIRST_RESID 1 DATA SEQUENCE GIYGIGLDIT ELKRIASMAG RQKRFAERIL TRSELDQYYE LSEKRKNEFL DATA SEQUENCE AGRFAAKEAF SKAFGTGIGR QLSFQDIEIR KDQNGKPYII CTKLSPAAVH DATA SEQUENCE VSITHTKEYA AAQVVIERL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 2 I N 1.717 122.314 120.570 0.045 0.000 2.365 2 I HA 0.324 4.494 4.170 0.001 0.000 0.291 2 I C 0.980 177.140 176.117 0.073 0.000 1.004 2 I CA -0.554 60.783 61.300 0.061 0.000 1.311 2 I CB 1.640 39.655 38.000 0.025 0.000 1.401 2 I HN 0.489 nan 8.210 nan 0.000 0.491 3 Y N 6.214 126.506 120.300 -0.014 0.000 2.231 3 Y HA 0.319 4.869 4.550 0.001 0.000 0.294 3 Y C 0.985 176.849 175.900 -0.060 0.000 1.120 3 Y CA 0.800 58.874 58.100 -0.042 0.000 1.141 3 Y CB 0.383 38.814 38.460 -0.048 0.000 1.022 3 Y HN 0.504 nan 8.280 nan 0.000 0.523 4 G N 0.020 108.790 108.800 -0.051 0.000 2.601 4 G HA2 0.474 4.434 3.960 0.001 0.000 0.291 4 G HA3 0.474 4.434 3.960 0.001 0.000 0.291 4 G C -1.890 172.988 174.900 -0.036 0.000 1.456 4 G CA -0.366 44.647 45.100 -0.146 0.000 0.804 4 G HN 0.421 nan 8.290 nan 0.000 0.499 5 I N -1.845 118.692 120.570 -0.055 0.000 2.892 5 I HA 1.002 5.173 4.170 0.001 0.000 0.306 5 I C -0.036 176.061 176.117 -0.033 0.000 1.078 5 I CA -1.384 59.902 61.300 -0.023 0.000 1.032 5 I CB 2.621 40.611 38.000 -0.017 0.000 1.229 5 I HN 0.950 nan 8.210 nan 0.000 0.435 6 G N 3.589 112.381 108.800 -0.013 0.000 2.719 6 G HA2 0.625 4.585 3.960 0.001 0.000 0.298 6 G HA3 0.625 4.585 3.960 0.001 0.000 0.298 6 G C -2.244 172.658 174.900 0.004 0.000 1.411 6 G CA -0.570 44.522 45.100 -0.014 0.000 0.991 6 G HN 0.671 nan 8.290 nan 0.000 0.509 7 L N 1.329 122.552 121.223 0.001 0.000 2.401 7 L HA 0.855 5.195 4.340 0.001 0.000 0.266 7 L C -1.415 175.462 176.870 0.013 0.000 0.991 7 L CA -0.682 54.162 54.840 0.006 0.000 0.818 7 L CB 2.393 44.451 42.059 -0.002 0.000 1.321 7 L HN 0.577 nan 8.230 nan 0.000 0.413 8 D N 4.638 125.052 120.400 0.022 0.000 2.947 8 D HA 0.420 5.061 4.640 0.001 0.000 0.224 8 D C -1.592 174.739 176.300 0.052 0.000 1.230 8 D CA -0.246 53.780 54.000 0.043 0.000 0.871 8 D CB 2.109 42.943 40.800 0.057 0.000 1.671 8 D HN 0.566 nan 8.370 nan 0.000 0.507 9 I N 2.038 122.647 120.570 0.065 0.000 2.465 9 I HA 0.281 4.451 4.170 0.001 0.000 0.291 9 I C -0.317 175.892 176.117 0.153 0.000 1.014 9 I CA -0.480 60.860 61.300 0.066 0.000 1.093 9 I CB 2.329 40.310 38.000 -0.031 0.000 1.267 9 I HN 0.173 nan 8.210 nan 0.000 0.431 10 T N 4.449 119.133 114.554 0.218 0.000 2.861 10 T HA 0.216 4.566 4.350 0.001 0.000 0.287 10 T C -0.524 174.342 174.700 0.278 0.000 1.003 10 T CA -0.578 61.671 62.100 0.249 0.000 0.977 10 T CB 1.913 70.951 68.868 0.283 0.000 0.996 10 T HN 0.523 nan 8.240 nan 0.000 0.448 11 E N 2.737 123.067 120.200 0.216 0.000 2.223 11 E HA 0.129 4.479 4.350 0.001 0.000 0.282 11 E C 0.499 177.077 176.600 -0.037 0.000 1.046 11 E CA -0.584 55.860 56.400 0.074 0.000 0.857 11 E CB 0.557 30.293 29.700 0.061 0.000 1.055 11 E HN 0.348 nan 8.360 nan 0.000 0.409 12 L N 5.467 126.635 121.223 -0.092 0.000 2.042 12 L HA -0.247 4.093 4.340 0.001 0.000 0.210 12 L C 2.737 179.558 176.870 -0.081 0.000 1.076 12 L CA 2.650 57.456 54.840 -0.057 0.000 0.749 12 L CB -1.117 40.913 42.059 -0.050 0.000 0.893 12 L HN 0.694 nan 8.230 nan 0.000 0.432 13 K N -0.232 120.102 120.400 -0.109 0.000 2.147 13 K HA -0.189 4.131 4.320 0.001 0.000 0.205 13 K C 2.332 178.872 176.600 -0.099 0.000 1.049 13 K CA 1.754 57.984 56.287 -0.095 0.000 0.936 13 K CB -0.939 31.504 32.500 -0.095 0.000 0.722 13 K HN 0.431 nan 8.250 nan 0.000 0.446 14 R N -0.275 120.165 120.500 -0.100 0.000 2.090 14 R HA 0.013 4.354 4.340 0.001 0.000 0.228 14 R C 2.122 178.297 176.300 -0.209 0.000 1.110 14 R CA 1.196 57.222 56.100 -0.123 0.000 0.973 14 R CB -0.188 30.062 30.300 -0.083 0.000 0.869 14 R HN 0.354 nan 8.270 nan 0.000 0.440 15 I N 1.207 121.650 120.570 -0.211 0.000 2.226 15 I HA -0.186 3.984 4.170 0.001 0.000 0.245 15 I C 2.460 178.428 176.117 -0.249 0.000 1.100 15 I CA 1.490 62.623 61.300 -0.277 0.000 1.374 15 I CB -1.393 36.518 38.000 -0.148 0.000 1.057 15 I HN 0.287 nan 8.210 nan 0.000 0.413 16 A N 0.154 122.888 122.820 -0.144 0.000 1.933 16 A HA -0.171 4.149 4.320 0.001 0.000 0.218 16 A C 2.576 180.070 177.584 -0.150 0.000 1.175 16 A CA 2.070 54.043 52.037 -0.106 0.000 0.628 16 A CB -0.651 18.311 19.000 -0.064 0.000 0.814 16 A HN 0.423 nan 8.150 nan 0.000 0.444 17 S N -0.530 115.067 115.700 -0.171 0.000 2.368 17 S HA -0.100 4.370 4.470 0.001 0.000 0.224 17 S C 2.019 176.473 174.600 -0.244 0.000 1.029 17 S CA 1.644 59.745 58.200 -0.166 0.000 0.988 17 S CB -0.358 62.761 63.200 -0.134 0.000 0.838 17 S HN 0.584 nan 8.310 nan 0.000 0.462 18 M N 1.035 120.398 119.600 -0.396 0.000 2.132 18 M HA -0.059 4.422 4.480 0.001 0.000 0.263 18 M C 2.456 178.337 176.300 -0.699 0.000 1.065 18 M CA 1.386 56.326 55.300 -0.600 0.000 1.122 18 M CB -0.502 31.531 32.600 -0.945 0.000 1.365 18 M HN 0.389 nan 8.290 nan 0.000 0.411 19 A N 0.216 122.632 122.820 -0.673 0.000 1.968 19 A HA 0.018 4.338 4.320 0.001 0.000 0.217 19 A C 2.290 179.810 177.584 -0.106 0.000 1.169 19 A CA 1.684 53.541 52.037 -0.301 0.000 0.638 19 A CB -1.215 17.757 19.000 -0.046 0.000 0.812 19 A HN 0.547 nan 8.150 nan 0.000 0.446 20 G N -0.947 107.780 108.800 -0.123 0.000 2.511 20 G HA2 -0.082 3.878 3.960 0.001 0.000 0.217 20 G HA3 -0.082 3.878 3.960 0.001 0.000 0.217 20 G C 1.661 176.526 174.900 -0.058 0.000 1.133 20 G CA 0.442 45.505 45.100 -0.062 0.000 0.792 20 G HN 0.527 nan 8.290 nan 0.000 0.539 21 R N -0.464 119.981 120.500 -0.092 0.000 2.254 21 R HA 0.198 4.538 4.340 0.001 0.000 0.195 21 R C 0.662 176.939 176.300 -0.038 0.000 0.957 21 R CA 0.193 56.255 56.100 -0.064 0.000 1.024 21 R CB 0.253 30.504 30.300 -0.080 0.000 0.952 21 R HN 0.398 nan 8.270 nan 0.000 0.484 22 Q N 0.404 120.183 119.800 -0.035 0.000 2.306 22 Q HA 0.331 4.672 4.340 0.001 0.000 0.269 22 Q C -0.835 175.203 176.000 0.064 0.000 1.053 22 Q CA -0.739 55.082 55.803 0.030 0.000 0.879 22 Q CB 2.199 30.986 28.738 0.081 0.000 1.344 22 Q HN -0.164 nan 8.270 nan 0.000 0.464 23 K N 0.975 121.421 120.400 0.077 0.000 2.185 23 K HA 0.258 4.579 4.320 0.001 0.000 0.269 23 K C -0.654 176.005 176.600 0.098 0.000 0.987 23 K CA -0.215 56.117 56.287 0.075 0.000 0.865 23 K CB 0.577 33.109 32.500 0.054 0.000 1.090 23 K HN 0.555 nan 8.250 nan 0.000 0.450 24 R N 2.905 123.467 120.500 0.103 0.000 3.336 24 R HA -0.227 4.113 4.340 0.001 0.000 0.260 24 R C 0.571 176.924 176.300 0.088 0.000 1.032 24 R CA 0.602 56.757 56.100 0.091 0.000 0.693 24 R CB -2.074 28.262 30.300 0.061 0.000 1.134 24 R HN 0.732 nan 8.270 nan 0.000 0.433 25 F N 0.478 120.415 119.950 -0.021 0.000 2.146 25 F HA -0.164 4.364 4.527 0.001 0.000 0.298 25 F C 2.353 178.083 175.800 -0.116 0.000 1.096 25 F CA 1.801 59.766 58.000 -0.060 0.000 1.275 25 F CB -0.068 38.894 39.000 -0.063 0.000 1.008 25 F HN 0.296 nan 8.300 nan 0.000 0.480 26 A N 0.178 122.905 122.820 -0.155 0.000 1.902 26 A HA -0.216 4.104 4.320 0.001 0.000 0.217 26 A C 1.865 179.214 177.584 -0.392 0.000 1.181 26 A CA 1.947 53.738 52.037 -0.410 0.000 0.623 26 A CB -0.801 17.902 19.000 -0.495 0.000 0.818 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 E N -0.791 119.287 120.200 -0.203 0.000 2.338 27 E HA -0.096 4.255 4.350 0.001 0.000 0.197 27 E C 2.027 178.534 176.600 -0.156 0.000 1.007 27 E CA 0.936 57.256 56.400 -0.134 0.000 0.849 27 E CB -0.170 29.520 29.700 -0.016 0.000 0.774 27 E HN 0.668 nan 8.360 nan 0.000 0.506 28 R N 0.138 120.503 120.500 -0.224 0.000 2.112 28 R HA 0.016 4.356 4.340 0.001 0.000 0.216 28 R C 1.495 177.624 176.300 -0.285 0.000 1.080 28 R CA 0.702 56.683 56.100 -0.198 0.000 0.996 28 R CB 0.160 30.351 30.300 -0.180 0.000 0.902 28 R HN 0.104 nan 8.270 nan 0.000 0.449 29 I N 1.261 121.507 120.570 -0.540 0.000 2.480 29 I HA 0.019 4.189 4.170 0.001 0.000 0.251 29 I C 0.989 176.909 176.117 -0.329 0.000 1.124 29 I CA 0.718 61.638 61.300 -0.633 0.000 1.444 29 I CB -0.499 36.981 38.000 -0.867 0.000 1.098 29 I HN 0.094 nan 8.210 nan 0.000 0.428 30 L N 0.933 121.973 121.223 -0.306 0.000 2.343 30 L HA 0.297 4.638 4.340 0.001 0.000 0.275 30 L C 0.851 177.632 176.870 -0.148 0.000 1.056 30 L CA -0.499 54.214 54.840 -0.211 0.000 0.804 30 L CB 1.368 43.274 42.059 -0.254 0.000 1.203 30 L HN 0.142 nan 8.230 nan 0.000 0.440 31 T N -1.862 112.629 114.554 -0.106 0.000 2.770 31 T HA 0.197 4.547 4.350 0.001 0.000 0.281 31 T C 1.070 175.726 174.700 -0.074 0.000 0.981 31 T CA -0.462 61.590 62.100 -0.080 0.000 0.955 31 T CB 1.213 70.037 68.868 -0.073 0.000 1.060 31 T HN 0.677 nan 8.240 nan 0.000 0.531 32 R N -0.037 120.435 120.500 -0.048 0.000 2.083 32 R HA -0.117 4.223 4.340 0.001 0.000 0.237 32 R C 2.657 178.938 176.300 -0.031 0.000 1.137 32 R CA 1.904 57.987 56.100 -0.029 0.000 0.951 32 R CB -0.874 29.421 30.300 -0.008 0.000 0.851 32 R HN 0.722 nan 8.270 nan 0.000 0.434 33 S N 0.062 115.744 115.700 -0.029 0.000 2.368 33 S HA -0.167 4.303 4.470 0.001 0.000 0.225 33 S C 1.634 176.227 174.600 -0.011 0.000 1.030 33 S CA 1.644 59.832 58.200 -0.020 0.000 0.999 33 S CB -0.127 63.057 63.200 -0.027 0.000 0.844 33 S HN 0.487 nan 8.310 nan 0.000 0.459 34 E N 0.473 120.669 120.200 -0.005 0.000 2.072 34 E HA -0.052 4.298 4.350 0.001 0.000 0.191 34 E C 2.158 178.753 176.600 -0.008 0.000 0.985 34 E CA 1.214 57.664 56.400 0.084 0.000 0.801 34 E CB -0.253 29.494 29.700 0.077 0.000 0.750 34 E HN 0.476 nan 8.360 nan 0.000 0.452 35 L N 1.286 122.418 121.223 -0.152 0.000 2.131 35 L HA -0.208 4.132 4.340 0.001 0.000 0.210 35 L C 1.946 178.577 176.870 -0.398 0.000 1.092 35 L CA 0.811 55.402 54.840 -0.416 0.000 0.759 35 L CB -0.311 41.483 42.059 -0.442 0.000 0.903 35 L HN 0.091 nan 8.230 nan 0.000 0.435 36 D N -0.204 120.115 120.400 -0.135 0.000 2.149 36 D HA -0.197 4.444 4.640 0.001 0.000 0.198 36 D C 2.304 178.563 176.300 -0.069 0.000 0.990 36 D CA 1.229 55.216 54.000 -0.021 0.000 0.839 36 D CB -0.061 40.743 40.800 0.008 0.000 0.948 36 D HN 0.479 nan 8.370 nan 0.000 0.460 37 Q N -0.742 118.970 119.800 -0.147 0.000 2.049 37 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 37 Q C 2.124 177.863 176.000 -0.436 0.000 0.971 37 Q CA 0.722 56.371 55.803 -0.256 0.000 0.833 37 Q CB -0.324 28.252 28.738 -0.271 0.000 0.896 37 Q HN 0.389 nan 8.270 nan 0.000 0.434 38 Y N 0.701 120.565 120.300 -0.727 0.000 2.081 38 Y HA -0.346 4.205 4.550 0.001 0.000 0.280 38 Y C 1.815 177.534 175.900 -0.302 0.000 1.163 38 Y CA 1.735 59.425 58.100 -0.684 0.000 1.135 38 Y CB -0.271 37.876 38.460 -0.521 0.000 0.970 38 Y HN 0.076 nan 8.280 nan 0.000 0.498 39 Y N 0.804 121.051 120.300 -0.087 0.000 2.384 39 Y HA -0.172 4.379 4.550 0.001 0.000 0.289 39 Y C 1.989 177.781 175.900 -0.180 0.000 1.152 39 Y CA 1.396 59.420 58.100 -0.126 0.000 1.258 39 Y CB -0.712 37.743 38.460 -0.008 0.000 0.979 39 Y HN 0.380 nan 8.280 nan 0.000 0.549 40 E N -0.151 120.021 120.200 -0.047 0.000 2.479 40 E HA 0.118 4.468 4.350 0.001 0.000 0.193 40 E C 0.029 176.549 176.600 -0.133 0.000 1.049 40 E CA -0.028 56.327 56.400 -0.075 0.000 0.870 40 E CB 0.133 29.794 29.700 -0.066 0.000 0.944 40 E HN 0.322 nan 8.360 nan 0.000 0.492 41 L N 0.992 122.084 121.223 -0.219 0.000 2.387 41 L HA 0.244 4.584 4.340 0.001 0.000 0.266 41 L C 0.838 177.595 176.870 -0.187 0.000 1.059 41 L CA -0.872 53.837 54.840 -0.218 0.000 0.801 41 L CB 1.242 43.123 42.059 -0.297 0.000 1.223 41 L HN 0.007 nan 8.230 nan 0.000 0.456 42 S N -0.937 114.682 115.700 -0.135 0.000 2.608 42 S HA 0.024 4.495 4.470 0.001 0.000 0.261 42 S C 0.874 175.404 174.600 -0.117 0.000 1.314 42 S CA -0.320 57.817 58.200 -0.104 0.000 0.992 42 S CB 1.085 64.243 63.200 -0.070 0.000 0.935 42 S HN 0.783 nan 8.310 nan 0.000 0.564 43 E N 0.892 121.041 120.200 -0.085 0.000 2.085 43 E HA -0.253 4.097 4.350 0.001 0.000 0.194 43 E C 1.951 178.522 176.600 -0.048 0.000 0.994 43 E CA 1.498 57.857 56.400 -0.068 0.000 0.801 43 E CB -0.170 29.506 29.700 -0.040 0.000 0.743 43 E HN 0.773 nan 8.360 nan 0.000 0.453 44 K N 0.053 120.428 120.400 -0.041 0.000 2.001 44 K HA -0.130 4.191 4.320 0.001 0.000 0.208 44 K C 2.293 178.882 176.600 -0.020 0.000 1.048 44 K CA 0.949 57.221 56.287 -0.025 0.000 0.932 44 K CB 0.030 32.514 32.500 -0.026 0.000 0.715 44 K HN -0.021 nan 8.250 nan 0.000 0.437 45 R N 1.158 121.635 120.500 -0.039 0.000 2.120 45 R HA -0.087 4.253 4.340 0.001 0.000 0.234 45 R C 2.102 178.406 176.300 0.006 0.000 1.123 45 R CA 1.169 57.252 56.100 -0.028 0.000 0.975 45 R CB -0.246 30.020 30.300 -0.058 0.000 0.866 45 R HN 0.321 nan 8.270 nan 0.000 0.446 46 K N 0.361 120.720 120.400 -0.068 0.000 2.057 46 K HA -0.140 4.181 4.320 0.001 0.000 0.206 46 K C 1.844 178.577 176.600 0.221 0.000 1.050 46 K CA 1.489 57.727 56.287 -0.082 0.000 0.935 46 K CB -0.217 32.031 32.500 -0.420 0.000 0.715 46 K HN 0.104 nan 8.250 nan 0.000 0.439 47 N N 1.433 120.215 118.700 0.137 0.000 2.120 47 N HA -0.173 4.567 4.740 0.001 0.000 0.188 47 N C 1.452 177.062 175.510 0.166 0.000 1.024 47 N CA 1.450 54.593 53.050 0.156 0.000 0.852 47 N CB 0.146 38.677 38.487 0.074 0.000 1.003 47 N HN 0.208 nan 8.380 nan 0.000 0.424 48 E N -0.922 119.355 120.200 0.128 0.000 2.077 48 E HA -0.177 4.173 4.350 0.001 0.000 0.193 48 E C 1.586 178.308 176.600 0.203 0.000 0.989 48 E CA 0.967 57.432 56.400 0.108 0.000 0.800 48 E CB -0.265 29.409 29.700 -0.043 0.000 0.746 48 E HN 0.424 nan 8.360 nan 0.000 0.452 49 F N 1.381 121.384 119.950 0.088 0.000 2.075 49 F HA -0.199 4.329 4.527 0.001 0.000 0.297 49 F C 2.158 178.062 175.800 0.173 0.000 1.113 49 F CA 1.011 59.091 58.000 0.134 0.000 1.218 49 F CB -0.179 38.903 39.000 0.137 0.000 0.984 49 F HN -0.015 nan 8.300 nan 0.000 0.472 50 L N 0.850 122.315 121.223 0.403 0.000 2.012 50 L HA -0.091 4.250 4.340 0.001 0.000 0.210 50 L C 2.459 179.408 176.870 0.131 0.000 1.073 50 L CA 2.146 57.113 54.840 0.211 0.000 0.748 50 L CB -1.396 40.822 42.059 0.265 0.000 0.891 50 L HN 0.186 nan 8.230 nan 0.000 0.431 51 A N -0.665 122.255 122.820 0.166 0.000 1.902 51 A HA -0.084 4.236 4.320 0.001 0.000 0.217 51 A C 2.334 180.028 177.584 0.182 0.000 1.181 51 A CA 1.600 53.737 52.037 0.165 0.000 0.623 51 A CB -1.565 17.527 19.000 0.153 0.000 0.818 51 A HN 0.539 nan 8.150 nan 0.000 0.443 52 G N -0.975 107.921 108.800 0.161 0.000 2.408 52 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 52 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 52 G C 1.701 176.581 174.900 -0.033 0.000 1.150 52 G CA 0.650 45.788 45.100 0.063 0.000 0.776 52 G HN 0.362 nan 8.290 nan 0.000 0.542 53 R N -0.336 120.088 120.500 -0.126 0.000 2.092 53 R HA 0.054 4.395 4.340 0.001 0.000 0.231 53 R C 2.195 178.489 176.300 -0.009 0.000 1.119 53 R CA 0.587 56.588 56.100 -0.164 0.000 0.970 53 R CB -1.129 28.988 30.300 -0.304 0.000 0.864 53 R HN 0.480 nan 8.270 nan 0.000 0.440 54 F N 1.389 121.288 119.950 -0.085 0.000 2.102 54 F HA -0.176 4.351 4.527 0.001 0.000 0.298 54 F C 2.202 178.056 175.800 0.090 0.000 1.105 54 F CA 1.609 59.600 58.000 -0.016 0.000 1.239 54 F CB -0.253 38.741 39.000 -0.010 0.000 0.991 54 F HN 0.039 nan 8.300 nan 0.000 0.474 55 A N 0.344 123.309 122.820 0.241 0.000 1.902 55 A HA -0.049 4.272 4.320 0.001 0.000 0.217 55 A C 2.377 179.980 177.584 0.031 0.000 1.181 55 A CA 1.642 53.759 52.037 0.133 0.000 0.623 55 A CB -1.542 17.536 19.000 0.130 0.000 0.818 55 A HN 0.508 nan 8.150 nan 0.000 0.443 56 A N -0.104 122.725 122.820 0.014 0.000 1.902 56 A HA -0.164 4.156 4.320 0.001 0.000 0.217 56 A C 2.120 179.723 177.584 0.032 0.000 1.181 56 A CA 1.814 53.856 52.037 0.009 0.000 0.623 56 A CB -0.396 18.584 19.000 -0.032 0.000 0.818 56 A HN 0.548 nan 8.150 nan 0.000 0.443 57 K N -0.602 119.802 120.400 0.006 0.000 2.103 57 K HA -0.077 4.243 4.320 0.001 0.000 0.204 57 K C 1.933 178.530 176.600 -0.004 0.000 1.052 57 K CA 1.117 57.421 56.287 0.027 0.000 0.945 57 K CB -0.097 32.471 32.500 0.114 0.000 0.722 57 K HN 0.381 nan 8.250 nan 0.000 0.443 58 E N 0.892 121.036 120.200 -0.094 0.000 2.051 58 E HA -0.162 4.188 4.350 0.001 0.000 0.192 58 E C 2.091 178.673 176.600 -0.029 0.000 0.991 58 E CA 1.210 57.532 56.400 -0.129 0.000 0.799 58 E CB -0.201 29.392 29.700 -0.179 0.000 0.748 58 E HN 0.288 nan 8.360 nan 0.000 0.449 59 A N 0.854 123.682 122.820 0.013 0.000 1.902 59 A HA -0.187 4.133 4.320 0.001 0.000 0.217 59 A C 2.104 179.719 177.584 0.052 0.000 1.181 59 A CA 1.360 53.417 52.037 0.034 0.000 0.623 59 A CB -0.860 18.168 19.000 0.048 0.000 0.818 59 A HN 0.294 nan 8.150 nan 0.000 0.443 60 F N 1.903 121.835 119.950 -0.031 0.000 2.134 60 F HA -0.205 4.322 4.527 0.001 0.000 0.299 60 F C 2.761 178.567 175.800 0.011 0.000 1.097 60 F CA 2.105 60.096 58.000 -0.014 0.000 1.264 60 F CB -0.304 38.658 39.000 -0.064 0.000 1.001 60 F HN 0.322 nan 8.300 nan 0.000 0.479 61 S N -0.251 115.485 115.700 0.059 0.000 2.419 61 S HA -0.213 4.258 4.470 0.001 0.000 0.233 61 S C 1.891 176.479 174.600 -0.020 0.000 1.016 61 S CA 1.317 59.519 58.200 0.002 0.000 0.974 61 S CB -0.619 62.546 63.200 -0.059 0.000 0.786 61 S HN 0.537 nan 8.310 nan 0.000 0.492 62 K N 1.334 121.707 120.400 -0.045 0.000 2.116 62 K HA 0.266 4.586 4.320 0.001 0.000 0.203 62 K C 2.553 179.114 176.600 -0.064 0.000 1.052 62 K CA 0.932 57.194 56.287 -0.042 0.000 0.952 62 K CB -0.431 32.049 32.500 -0.033 0.000 0.729 62 K HN 0.459 nan 8.250 nan 0.000 0.446 63 A N 0.810 123.570 122.820 -0.100 0.000 1.930 63 A HA -0.135 4.185 4.320 0.001 0.000 0.217 63 A C 1.877 179.426 177.584 -0.058 0.000 1.175 63 A CA 0.963 52.940 52.037 -0.100 0.000 0.627 63 A CB -0.588 18.340 19.000 -0.121 0.000 0.815 63 A HN 0.313 nan 8.150 nan 0.000 0.443 64 F N 0.383 120.130 119.950 -0.339 0.000 2.451 64 F HA 0.182 4.710 4.527 0.001 0.000 0.299 64 F C 1.834 177.635 175.800 0.001 0.000 1.101 64 F CA 1.094 58.960 58.000 -0.223 0.000 1.436 64 F CB -0.104 38.661 39.000 -0.392 0.000 1.074 64 F HN 0.408 nan 8.300 nan 0.000 0.553 65 G N -0.821 107.962 108.800 -0.028 0.000 2.199 65 G HA2 -0.381 3.580 3.960 0.001 0.000 0.254 65 G HA3 -0.381 3.580 3.960 0.001 0.000 0.254 65 G C 1.120 175.995 174.900 -0.042 0.000 0.982 65 G CA 0.943 45.991 45.100 -0.087 0.000 0.632 65 G HN 0.588 nan 8.290 nan 0.000 0.529 66 T N -2.067 112.514 114.554 0.046 0.000 3.018 66 T HA 0.526 4.876 4.350 0.001 0.000 0.246 66 T C 1.968 176.691 174.700 0.038 0.000 1.026 66 T CA 1.475 63.613 62.100 0.065 0.000 1.081 66 T CB 0.800 69.770 68.868 0.171 0.000 0.970 66 T HN 2.356 nan 8.240 nan 0.000 0.475 67 G N 1.816 110.635 108.800 0.031 0.000 2.795 67 G HA2 -0.037 3.924 3.960 0.001 0.000 0.664 67 G HA3 -0.037 3.924 3.960 0.001 0.000 0.664 67 G C -0.685 174.172 174.900 -0.070 0.000 1.381 67 G CA -0.550 44.533 45.100 -0.027 0.000 0.853 67 G HN 0.461 nan 8.290 nan 0.000 0.545 68 I N 2.334 122.802 120.570 -0.169 0.000 2.471 68 I HA 0.569 4.740 4.170 0.001 0.000 0.286 68 I C 1.358 177.385 176.117 -0.150 0.000 1.079 68 I CA 1.595 62.722 61.300 -0.288 0.000 1.398 68 I CB -0.113 37.511 38.000 -0.627 0.000 1.403 68 I HN 1.574 nan 8.210 nan 0.000 0.530 69 G N 4.486 113.220 108.800 -0.110 0.000 2.441 69 G HA2 0.273 4.234 3.960 0.001 0.000 0.225 69 G HA3 0.273 4.234 3.960 0.001 0.000 0.225 69 G C 0.735 175.622 174.900 -0.021 0.000 1.200 69 G CA 0.046 45.120 45.100 -0.043 0.000 0.947 69 G HN 0.455 nan 8.290 nan 0.000 0.484 70 R N -0.248 120.252 120.500 0.001 0.000 2.170 70 R HA -0.004 4.337 4.340 0.001 0.000 0.242 70 R C 2.186 178.497 176.300 0.018 0.000 1.145 70 R CA 2.731 58.837 56.100 0.010 0.000 0.984 70 R CB -1.247 29.061 30.300 0.015 0.000 0.869 70 R HN 0.685 nan 8.270 nan 0.000 0.455 71 Q N -1.403 118.416 119.800 0.032 0.000 2.319 71 Q HA 0.441 4.781 4.340 0.001 0.000 0.209 71 Q C -0.223 175.819 176.000 0.070 0.000 0.884 71 Q CA -0.029 55.816 55.803 0.070 0.000 0.938 71 Q CB 0.933 29.739 28.738 0.114 0.000 1.098 71 Q HN 0.382 nan 8.270 nan 0.000 0.517 72 L N 1.259 122.483 121.223 0.003 0.000 2.588 72 L HA 0.315 4.655 4.340 0.001 0.000 0.263 72 L C -1.166 175.618 176.870 -0.142 0.000 0.935 72 L CA -0.372 54.425 54.840 -0.072 0.000 0.891 72 L CB 2.208 44.226 42.059 -0.069 0.000 1.318 72 L HN 0.087 nan 8.230 nan 0.000 0.409 73 S N 1.780 117.392 115.700 -0.146 0.000 2.704 73 S HA 0.533 5.004 4.470 0.001 0.000 0.305 73 S C 0.791 175.274 174.600 -0.194 0.000 1.107 73 S CA -0.620 57.482 58.200 -0.163 0.000 0.993 73 S CB 1.368 64.536 63.200 -0.052 0.000 1.110 73 S HN 0.417 nan 8.310 nan 0.000 0.534 74 F N 0.978 120.871 119.950 -0.096 0.000 2.202 74 F HA -0.044 4.483 4.527 0.001 0.000 0.301 74 F C 2.744 178.456 175.800 -0.147 0.000 1.082 74 F CA 1.248 59.168 58.000 -0.134 0.000 1.313 74 F CB -0.369 38.548 39.000 -0.139 0.000 1.024 74 F HN 0.510 nan 8.300 nan 0.000 0.495 75 Q N -0.036 119.798 119.800 0.057 0.000 2.291 75 Q HA -0.143 4.198 4.340 0.001 0.000 0.205 75 Q C 1.365 177.320 176.000 -0.074 0.000 0.970 75 Q CA 1.015 56.807 55.803 -0.018 0.000 0.876 75 Q CB -0.474 28.255 28.738 -0.014 0.000 0.935 75 Q HN 0.459 nan 8.270 nan 0.000 0.455 76 D N 0.111 120.448 120.400 -0.105 0.000 2.347 76 D HA 0.039 4.680 4.640 0.001 0.000 0.215 76 D C 0.345 176.503 176.300 -0.238 0.000 0.976 76 D CA 0.439 54.347 54.000 -0.154 0.000 0.884 76 D CB 0.449 41.148 40.800 -0.169 0.000 0.915 76 D HN 0.254 nan 8.370 nan 0.000 0.526 77 I N 0.761 121.180 120.570 -0.252 0.000 2.378 77 I HA 0.253 4.423 4.170 0.001 0.000 0.291 77 I C 0.010 175.969 176.117 -0.264 0.000 0.992 77 I CA -0.618 60.455 61.300 -0.377 0.000 1.154 77 I CB 2.133 39.872 38.000 -0.436 0.000 1.315 77 I HN -0.308 nan 8.210 nan 0.000 0.448 78 E N 6.098 126.130 120.200 -0.280 0.000 2.234 78 E HA 0.585 4.935 4.350 0.001 0.000 0.266 78 E C -1.560 174.890 176.600 -0.250 0.000 0.877 78 E CA -0.759 55.513 56.400 -0.214 0.000 0.758 78 E CB 1.878 31.477 29.700 -0.169 0.000 1.170 78 E HN 0.422 nan 8.360 nan 0.000 0.415 79 I N 4.388 124.820 120.570 -0.230 0.000 2.377 79 I HA 0.397 4.568 4.170 0.001 0.000 0.293 79 I C 0.038 175.973 176.117 -0.304 0.000 0.987 79 I CA -0.365 60.772 61.300 -0.273 0.000 1.185 79 I CB 1.141 39.012 38.000 -0.216 0.000 1.341 79 I HN 0.424 nan 8.210 nan 0.000 0.455 80 R N 4.926 125.101 120.500 -0.541 0.000 2.912 80 R HA 0.700 5.041 4.340 0.001 0.000 0.262 80 R C -0.955 175.051 176.300 -0.491 0.000 1.057 80 R CA -1.209 54.580 56.100 -0.518 0.000 0.981 80 R CB 1.580 31.474 30.300 -0.676 0.000 1.201 80 R HN 0.384 nan 8.270 nan 0.000 0.484 81 K N 1.053 121.365 120.400 -0.148 0.000 2.316 81 K HA 0.193 4.513 4.320 0.001 0.000 0.251 81 K C -0.644 176.108 176.600 0.253 0.000 0.934 81 K CA -0.776 55.550 56.287 0.065 0.000 0.802 81 K CB 1.640 34.183 32.500 0.071 0.000 1.171 81 K HN 0.625 nan 8.250 nan 0.000 0.426 82 D N 0.889 121.486 120.400 0.328 0.000 2.440 82 D HA -0.097 4.543 4.640 0.001 0.000 0.269 82 D C 1.128 177.504 176.300 0.127 0.000 1.249 82 D CA -0.107 54.034 54.000 0.236 0.000 1.055 82 D CB 0.445 41.318 40.800 0.121 0.000 1.104 82 D HN 0.449 nan 8.370 nan 0.000 0.561 83 Q N -0.273 119.575 119.800 0.079 0.000 2.291 83 Q HA -0.173 4.168 4.340 0.001 0.000 0.206 83 Q C 0.429 176.461 176.000 0.053 0.000 0.976 83 Q CA 1.256 57.093 55.803 0.057 0.000 0.875 83 Q CB -0.630 28.130 28.738 0.036 0.000 0.927 83 Q HN 0.454 nan 8.270 nan 0.000 0.450 84 N N 0.447 119.181 118.700 0.058 0.000 2.336 84 N HA 0.101 4.841 4.740 0.001 0.000 0.189 84 N C 0.707 176.255 175.510 0.063 0.000 1.113 84 N CA 0.993 54.075 53.050 0.053 0.000 0.858 84 N CB 0.943 39.459 38.487 0.047 0.000 0.970 84 N HN 0.563 nan 8.380 nan 0.000 0.471 85 G N 1.123 109.970 108.800 0.079 0.000 2.157 85 G HA2 -0.281 3.679 3.960 0.001 0.000 0.239 85 G HA3 -0.281 3.679 3.960 0.001 0.000 0.239 85 G C 0.128 175.084 174.900 0.094 0.000 0.982 85 G CA 0.101 45.251 45.100 0.083 0.000 0.650 85 G HN 0.346 nan 8.290 nan 0.000 0.527 86 K N 2.178 122.643 120.400 0.109 0.000 2.349 86 K HA 0.507 4.828 4.320 0.001 0.000 0.288 86 K C -1.765 174.933 176.600 0.164 0.000 1.058 86 K CA -2.148 54.212 56.287 0.121 0.000 0.953 86 K CB 0.895 33.463 32.500 0.114 0.000 0.997 86 K HN 0.167 nan 8.250 nan 0.000 0.477 87 P HA 0.119 nan 4.420 nan 0.000 0.275 87 P C -1.378 176.015 177.300 0.155 0.000 1.228 87 P CA -0.155 62.990 63.100 0.074 0.000 0.786 87 P CB 0.263 31.974 31.700 0.018 0.000 0.927 88 Y N -0.167 120.132 120.300 -0.002 0.000 2.562 88 Y HA 0.714 5.264 4.550 0.001 0.000 0.345 88 Y C -1.063 174.807 175.900 -0.050 0.000 1.045 88 Y CA -1.521 56.569 58.100 -0.017 0.000 1.028 88 Y CB 1.014 39.463 38.460 -0.018 0.000 1.297 88 Y HN 0.129 nan 8.280 nan 0.000 0.463 89 I N 4.281 124.877 120.570 0.043 0.000 2.460 89 I HA 0.530 4.701 4.170 0.001 0.000 0.298 89 I C -0.453 175.628 176.117 -0.060 0.000 0.989 89 I CA -1.204 60.027 61.300 -0.115 0.000 1.173 89 I CB 1.893 39.795 38.000 -0.163 0.000 1.338 89 I HN 0.736 nan 8.210 nan 0.000 0.456 90 I N 3.166 123.642 120.570 -0.158 0.000 2.545 90 I HA 0.705 4.876 4.170 0.001 0.000 0.292 90 I C -1.074 174.905 176.117 -0.229 0.000 1.040 90 I CA -0.477 60.758 61.300 -0.109 0.000 1.068 90 I CB 2.039 40.022 38.000 -0.029 0.000 1.251 90 I HN 0.597 nan 8.210 nan 0.000 0.424 91 C N 4.513 123.693 119.300 -0.201 0.000 2.716 91 C HA 0.394 4.854 4.460 0.001 0.000 0.366 91 C C 1.476 176.394 174.990 -0.121 0.000 1.073 91 C CA 0.367 59.237 59.018 -0.246 0.000 1.260 91 C CB 1.287 28.770 27.740 -0.428 0.000 1.755 91 C HN 1.059 nan 8.230 nan 0.000 0.475 92 T N 1.171 115.664 114.554 -0.101 0.000 2.946 92 T HA -0.135 4.216 4.350 0.001 0.000 0.271 92 T C 1.250 175.935 174.700 -0.026 0.000 1.104 92 T CA 1.301 63.369 62.100 -0.053 0.000 1.114 92 T CB -0.266 68.574 68.868 -0.047 0.000 0.867 92 T HN 0.859 nan 8.240 nan 0.000 0.513 93 K N 0.561 120.940 120.400 -0.035 0.000 2.432 93 K HA 0.201 4.521 4.320 0.001 0.000 0.196 93 K C -0.003 176.657 176.600 0.100 0.000 1.038 93 K CA 0.310 56.620 56.287 0.037 0.000 0.986 93 K CB -0.250 32.254 32.500 0.007 0.000 0.782 93 K HN 0.450 nan 8.250 nan 0.000 0.485 94 L N -4.924 116.342 121.223 0.071 0.000 2.838 94 L HA 0.342 4.682 4.340 0.001 0.000 0.266 94 L C -0.433 176.462 176.870 0.041 0.000 1.040 94 L CA -1.160 53.726 54.840 0.077 0.000 0.906 94 L CB 1.102 43.246 42.059 0.140 0.000 1.501 94 L HN -0.302 nan 8.230 nan 0.000 0.407 95 S N 1.390 117.107 115.700 0.028 0.000 2.533 95 S HA 0.408 4.878 4.470 0.001 0.000 0.282 95 S C -1.305 173.302 174.600 0.012 0.000 1.304 95 S CA -0.440 57.767 58.200 0.012 0.000 1.063 95 S CB 0.395 63.597 63.200 0.005 0.000 0.881 95 S HN 0.716 nan 8.310 nan 0.000 0.493 96 P HA -0.028 nan 4.420 nan 0.000 0.220 96 P C 1.051 178.321 177.300 -0.049 0.000 1.148 96 P CA 1.061 64.156 63.100 -0.008 0.000 0.803 96 P CB -0.117 31.585 31.700 0.004 0.000 0.782 97 A N 0.365 123.158 122.820 -0.045 0.000 2.121 97 A HA 0.117 4.438 4.320 0.001 0.000 0.218 97 A C 2.281 179.820 177.584 -0.074 0.000 1.154 97 A CA 1.411 53.412 52.037 -0.060 0.000 0.679 97 A CB -1.091 17.897 19.000 -0.020 0.000 0.795 97 A HN 0.248 nan 8.150 nan 0.000 0.458 98 A N -0.821 121.973 122.820 -0.043 0.000 2.218 98 A HA 0.446 4.767 4.320 0.001 0.000 0.209 98 A C 0.636 178.194 177.584 -0.043 0.000 1.168 98 A CA 0.418 52.454 52.037 -0.001 0.000 0.804 98 A CB -0.089 18.931 19.000 0.034 0.000 0.834 98 A HN 0.261 nan 8.150 nan 0.000 0.482 99 V N 1.363 121.183 119.914 -0.157 0.000 2.547 99 V HA 0.430 4.550 4.120 0.001 0.000 0.299 99 V C -0.547 175.280 176.094 -0.445 0.000 1.040 99 V CA -0.736 61.499 62.300 -0.109 0.000 0.913 99 V CB 1.322 33.214 31.823 0.114 0.000 0.992 99 V HN 0.485 nan 8.190 nan 0.000 0.449 100 H N 2.086 121.236 119.070 0.133 0.000 2.806 100 H HA 0.787 5.343 4.556 0.001 0.000 0.367 100 H C -1.100 174.295 175.328 0.111 0.000 1.136 100 H CA -0.439 55.673 56.048 0.106 0.000 1.178 100 H CB 2.548 32.355 29.762 0.076 0.000 1.718 100 H HN 0.521 nan 8.280 nan 0.000 0.540 101 V N 1.155 121.188 119.914 0.199 0.000 3.147 101 V HA 0.615 4.735 4.120 0.001 0.000 0.306 101 V C -1.176 174.981 176.094 0.106 0.000 1.209 101 V CA -0.369 62.014 62.300 0.139 0.000 1.023 101 V CB 2.527 34.414 31.823 0.107 0.000 1.059 101 V HN 0.799 nan 8.190 nan 0.000 0.435 102 S N 4.339 120.083 115.700 0.072 0.000 2.540 102 S HA 0.809 5.279 4.470 0.001 0.000 0.275 102 S C -1.452 173.160 174.600 0.020 0.000 1.123 102 S CA -0.556 57.675 58.200 0.051 0.000 0.907 102 S CB 1.382 64.610 63.200 0.046 0.000 1.081 102 S HN 0.683 nan 8.310 nan 0.000 0.476 103 I N 2.397 122.970 120.570 0.005 0.000 2.647 103 I HA 0.544 4.714 4.170 0.001 0.000 0.295 103 I C -0.130 175.946 176.117 -0.069 0.000 1.078 103 I CA -0.552 60.717 61.300 -0.053 0.000 1.048 103 I CB 2.510 40.478 38.000 -0.052 0.000 1.239 103 I HN 0.579 nan 8.210 nan 0.000 0.421 104 T N 3.480 117.930 114.554 -0.174 0.000 2.883 104 T HA 0.572 4.922 4.350 0.001 0.000 0.296 104 T C -1.373 173.127 174.700 -0.333 0.000 1.117 104 T CA -0.432 61.595 62.100 -0.121 0.000 1.006 104 T CB 1.410 70.263 68.868 -0.025 0.000 1.191 104 T HN 0.572 nan 8.240 nan 0.000 0.508 105 H N 0.401 119.512 119.070 0.068 0.000 2.980 105 H HA 0.603 5.160 4.556 0.001 0.000 0.367 105 H C -0.386 174.993 175.328 0.085 0.000 1.206 105 H CA -0.597 55.500 56.048 0.081 0.000 1.126 105 H CB 2.132 31.935 29.762 0.067 0.000 1.838 105 H HN 0.864 nan 8.280 nan 0.000 0.552 106 T N -2.802 111.893 114.554 0.235 0.000 2.804 106 T HA 0.239 4.590 4.350 0.001 0.000 0.290 106 T C 1.107 175.887 174.700 0.132 0.000 1.099 106 T CA -1.006 61.196 62.100 0.171 0.000 1.011 106 T CB 2.669 71.654 68.868 0.195 0.000 1.291 106 T HN 0.572 nan 8.240 nan 0.000 0.523 107 K N 0.189 120.638 120.400 0.083 0.000 2.063 107 K HA -0.127 4.193 4.320 0.001 0.000 0.208 107 K C 1.520 178.108 176.600 -0.021 0.000 1.048 107 K CA 1.978 58.283 56.287 0.031 0.000 0.928 107 K CB -0.084 32.427 32.500 0.017 0.000 0.713 107 K HN 0.726 nan 8.250 nan 0.000 0.442 108 E N -1.622 118.528 120.200 -0.083 0.000 2.489 108 E HA 0.057 4.407 4.350 0.001 0.000 0.204 108 E C -0.555 175.724 176.600 -0.535 0.000 1.006 108 E CA -0.083 56.118 56.400 -0.332 0.000 0.936 108 E CB 0.531 29.919 29.700 -0.519 0.000 1.002 108 E HN 0.162 nan 8.360 nan 0.000 0.488 109 Y N 0.008 120.347 120.300 0.065 0.000 2.576 109 Y HA 0.630 5.181 4.550 0.001 0.000 0.346 109 Y C -0.335 175.614 175.900 0.082 0.000 1.018 109 Y CA -1.316 56.822 58.100 0.063 0.000 1.050 109 Y CB 1.796 40.281 38.460 0.042 0.000 1.280 109 Y HN -0.180 nan 8.280 nan 0.000 0.474 110 A N 0.977 123.936 122.820 0.233 0.000 2.386 110 A HA 0.976 5.297 4.320 0.001 0.000 0.311 110 A C -1.317 176.288 177.584 0.035 0.000 1.068 110 A CA -0.305 51.761 52.037 0.048 0.000 0.743 110 A CB 1.120 20.169 19.000 0.083 0.000 1.258 110 A HN 1.019 nan 8.150 nan 0.000 0.429 111 A N 0.367 123.141 122.820 -0.078 0.000 2.556 111 A HA 1.020 5.341 4.320 0.001 0.000 0.294 111 A C -0.465 177.086 177.584 -0.056 0.000 1.091 111 A CA -0.023 51.998 52.037 -0.026 0.000 0.704 111 A CB 1.485 20.474 19.000 -0.019 0.000 1.300 111 A HN 2.647 nan 8.150 nan 0.000 0.406 112 A N 0.447 123.259 122.820 -0.014 0.000 2.612 112 A HA 0.793 5.113 4.320 0.001 0.000 0.293 112 A C -1.150 176.443 177.584 0.015 0.000 1.075 112 A CA -0.182 51.851 52.037 -0.007 0.000 0.680 112 A CB 1.356 20.354 19.000 -0.004 0.000 1.279 112 A HN 1.598 nan 8.150 nan 0.000 0.411 113 Q N 0.118 119.935 119.800 0.027 0.000 2.421 113 Q HA 0.837 5.177 4.340 0.001 0.000 0.280 113 Q C -1.786 174.253 176.000 0.066 0.000 1.085 113 Q CA -0.963 54.862 55.803 0.037 0.000 0.807 113 Q CB 2.319 31.073 28.738 0.026 0.000 1.405 113 Q HN 0.635 nan 8.270 nan 0.000 0.419 114 V N 1.310 121.268 119.914 0.072 0.000 2.841 114 V HA 0.593 4.713 4.120 0.001 0.000 0.310 114 V C -0.999 175.151 176.094 0.094 0.000 1.090 114 V CA -0.722 61.645 62.300 0.113 0.000 0.930 114 V CB 2.294 34.203 31.823 0.143 0.000 1.014 114 V HN 0.711 nan 8.190 nan 0.000 0.425 115 V N 5.113 125.115 119.914 0.146 0.000 2.588 115 V HA 0.574 4.694 4.120 0.001 0.000 0.304 115 V C -0.608 175.602 176.094 0.193 0.000 1.042 115 V CA -0.416 61.967 62.300 0.137 0.000 0.877 115 V CB 1.982 33.880 31.823 0.125 0.000 0.996 115 V HN 0.679 nan 8.190 nan 0.000 0.425 116 I N 3.950 124.612 120.570 0.153 0.000 2.406 116 I HA 0.467 4.637 4.170 0.001 0.000 0.290 116 I C 0.054 176.287 176.117 0.193 0.000 0.999 116 I CA -0.449 60.953 61.300 0.171 0.000 1.124 116 I CB 1.897 39.985 38.000 0.146 0.000 1.289 116 I HN 0.631 nan 8.210 nan 0.000 0.441 117 E N 5.533 125.840 120.200 0.178 0.000 2.250 117 E HA 0.424 4.775 4.350 0.001 0.000 0.269 117 E C -0.670 175.999 176.600 0.116 0.000 1.018 117 E CA -0.995 55.496 56.400 0.153 0.000 0.873 117 E CB 1.351 31.143 29.700 0.153 0.000 1.134 117 E HN 0.494 nan 8.360 nan 0.000 0.403 118 R N 2.096 122.662 120.500 0.111 0.000 2.198 118 R HA 0.380 4.720 4.340 0.001 0.000 0.339 118 R C -0.365 175.963 176.300 0.047 0.000 1.020 118 R CA -0.494 55.649 56.100 0.071 0.000 0.864 118 R CB 0.297 30.659 30.300 0.104 0.000 1.105 118 R HN 0.332 nan 8.270 nan 0.000 0.463 119 L N 0.000 121.238 121.223 0.026 0.000 2.949 119 L HA 0.000 4.340 4.340 0.001 0.000 0.249 119 L CA 0.000 54.855 54.840 0.025 0.000 0.813 119 L CB 0.000 42.070 42.059 0.018 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502