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 3aj1_1_A DATA FIRST_RESID 6 DATA SEQUENCE KKPDFTLFLQ TLSWEIDDQV GIEVRNELLR EVGRGXGTRI XPPPCQTVDK DATA SEQUENCE LQIELNALLA LIGWGTVTLE LLSEDQSLRI VHENLPQVGS AGEPSGTWLA DATA SEQUENCE PVLEGLYGRW VTSQAGAFGD YVVTRDVDAE DLNAVPRQTI IXYXRVRSSA DATA SEQUENCE T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.313 56.287 0.043 0.000 0.838 6 K CB 0.000 32.523 32.500 0.038 0.000 1.064 7 K N 2.242 122.631 120.400 -0.017 0.000 2.021 7 K HA 0.108 4.428 4.320 0.000 0.000 0.205 7 K C -1.816 174.715 176.600 -0.114 0.000 1.047 7 K CA 0.705 56.963 56.287 -0.050 0.000 0.943 7 K CB -1.040 31.437 32.500 -0.039 0.000 0.725 7 K HN 0.023 nan 8.250 nan 0.000 0.439 8 P HA 0.064 nan 4.420 nan 0.000 0.265 8 P C -1.191 175.810 177.300 -0.498 0.000 1.193 8 P CA 0.113 62.986 63.100 -0.379 0.000 0.765 8 P CB 0.781 32.178 31.700 -0.504 0.000 0.823 9 D N 0.779 120.891 120.400 -0.480 0.000 2.192 9 D HA 0.295 4.935 4.640 0.000 0.000 0.246 9 D C -0.526 175.494 176.300 -0.466 0.000 1.042 9 D CA -0.456 53.336 54.000 -0.346 0.000 0.847 9 D CB 0.520 41.232 40.800 -0.147 0.000 1.186 9 D HN 0.154 nan 8.370 nan 0.000 0.461 10 F N 1.417 121.413 119.950 0.076 0.000 2.682 10 F HA 0.175 4.702 4.527 0.000 0.000 0.308 10 F C 2.205 178.095 175.800 0.151 0.000 1.093 10 F CA -0.269 57.812 58.000 0.134 0.000 1.244 10 F CB 0.198 39.293 39.000 0.158 0.000 1.052 10 F HN 0.384 nan 8.300 nan 0.000 0.573 11 T N 0.990 115.661 114.554 0.196 0.000 2.684 11 T HA -0.196 4.154 4.350 0.000 0.000 0.267 11 T C 2.259 177.007 174.700 0.081 0.000 1.036 11 T CA 1.334 63.503 62.100 0.115 0.000 1.148 11 T CB -0.290 68.609 68.868 0.051 0.000 0.863 11 T HN 0.259 nan 8.240 nan 0.000 0.436 12 L N -0.248 121.022 121.223 0.079 0.000 2.056 12 L HA -0.011 4.329 4.340 0.000 0.000 0.207 12 L C 2.284 179.198 176.870 0.073 0.000 1.078 12 L CA 1.407 56.270 54.840 0.039 0.000 0.749 12 L CB -0.385 41.692 42.059 0.029 0.000 0.901 12 L HN 0.237 nan 8.230 nan 0.000 0.433 13 F N 0.407 120.381 119.950 0.040 0.000 2.069 13 F HA -0.304 4.223 4.527 0.000 0.000 0.298 13 F C 2.149 177.960 175.800 0.018 0.000 1.113 13 F CA 1.636 59.675 58.000 0.064 0.000 1.214 13 F CB -0.341 38.772 39.000 0.188 0.000 0.978 13 F HN -0.030 nan 8.300 nan 0.000 0.474 14 L N 0.502 121.724 121.223 -0.002 0.000 2.083 14 L HA -0.217 4.123 4.340 0.000 0.000 0.209 14 L C 2.460 179.139 176.870 -0.319 0.000 1.083 14 L CA 1.609 56.342 54.840 -0.179 0.000 0.752 14 L CB -1.466 40.609 42.059 0.027 0.000 0.899 14 L HN 0.309 nan 8.230 nan 0.000 0.433 15 Q N -1.269 118.412 119.800 -0.198 0.000 2.050 15 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 15 Q C 2.118 177.974 176.000 -0.240 0.000 0.980 15 Q CA 2.283 57.965 55.803 -0.201 0.000 0.840 15 Q CB -0.167 28.483 28.738 -0.146 0.000 0.898 15 Q HN 0.676 nan 8.270 nan 0.000 0.424 16 T N -1.242 113.151 114.554 -0.268 0.000 3.014 16 T HA -0.040 4.310 4.350 0.000 0.000 0.263 16 T C 1.765 176.309 174.700 -0.260 0.000 1.078 16 T CA 0.393 62.344 62.100 -0.248 0.000 1.135 16 T CB -0.067 68.677 68.868 -0.207 0.000 0.895 16 T HN 0.156 nan 8.240 nan 0.000 0.480 17 L N 2.667 123.614 121.223 -0.461 0.000 2.017 17 L HA 0.006 4.346 4.340 0.000 0.000 0.208 17 L C 2.771 179.406 176.870 -0.392 0.000 1.073 17 L CA 2.407 56.960 54.840 -0.479 0.000 0.745 17 L CB -0.997 40.637 42.059 -0.709 0.000 0.894 17 L HN 0.505 nan 8.230 nan 0.000 0.432 18 S N -1.460 113.832 115.700 -0.679 0.000 2.387 18 S HA -0.269 4.201 4.470 0.000 0.000 0.230 18 S C 1.805 176.211 174.600 -0.322 0.000 1.035 18 S CA 1.415 59.005 58.200 -1.017 0.000 1.014 18 S CB -1.312 60.816 63.200 -1.787 0.000 0.836 18 S HN 0.616 nan 8.310 nan 0.000 0.466 19 W N 1.830 122.914 121.300 -0.360 0.000 2.409 19 W HA 0.224 4.884 4.660 0.000 0.000 0.299 19 W C 2.783 179.232 176.519 -0.117 0.000 1.203 19 W CA 0.801 58.032 57.345 -0.191 0.000 1.298 19 W CB -0.735 28.629 29.460 -0.160 0.000 1.127 19 W HN 0.357 nan 8.180 nan 0.000 0.528 20 E N 0.479 120.739 120.200 0.100 0.000 2.072 20 E HA -0.165 4.185 4.350 0.000 0.000 0.191 20 E C 1.970 178.595 176.600 0.041 0.000 0.985 20 E CA 1.616 58.049 56.400 0.054 0.000 0.801 20 E CB -0.633 29.073 29.700 0.010 0.000 0.750 20 E HN 0.222 nan 8.360 nan 0.000 0.452 21 I N 0.726 121.322 120.570 0.043 0.000 2.179 21 I HA -0.256 3.915 4.170 0.000 0.000 0.242 21 I C 1.702 177.875 176.117 0.094 0.000 1.088 21 I CA 1.392 62.749 61.300 0.095 0.000 1.357 21 I CB -0.321 37.798 38.000 0.198 0.000 1.051 21 I HN 0.103 nan 8.210 nan 0.000 0.409 22 D N 0.636 121.089 120.400 0.088 0.000 2.123 22 D HA -0.244 4.396 4.640 0.000 0.000 0.196 22 D C 1.753 178.050 176.300 -0.005 0.000 0.992 22 D CA 1.516 55.543 54.000 0.044 0.000 0.833 22 D CB -0.345 40.433 40.800 -0.036 0.000 0.954 22 D HN 0.327 nan 8.370 nan 0.000 0.455 23 D N -0.390 120.002 120.400 -0.013 0.000 2.183 23 D HA -0.075 4.565 4.640 0.000 0.000 0.203 23 D C 1.811 178.116 176.300 0.008 0.000 0.969 23 D CA 0.841 54.834 54.000 -0.011 0.000 0.842 23 D CB 0.159 40.965 40.800 0.010 0.000 0.957 23 D HN 0.175 nan 8.370 nan 0.000 0.484 24 Q N -0.693 119.120 119.800 0.021 0.000 2.163 24 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 24 Q C 1.972 177.984 176.000 0.019 0.000 0.954 24 Q CA 1.338 57.155 55.803 0.023 0.000 0.851 24 Q CB 0.730 29.486 28.738 0.030 0.000 0.928 24 Q HN 0.419 nan 8.270 nan 0.000 0.459 25 V N -5.063 114.865 119.914 0.023 0.000 3.548 25 V HA 0.485 4.605 4.120 0.000 0.000 0.279 25 V C 0.561 176.663 176.094 0.012 0.000 1.446 25 V CA 0.331 62.643 62.300 0.019 0.000 1.023 25 V CB 0.366 32.205 31.823 0.026 0.000 0.820 25 V HN 0.281 nan 8.190 nan 0.000 0.438 26 G N 0.652 109.458 108.800 0.010 0.000 2.758 26 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 26 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 26 G C 0.159 175.061 174.900 0.003 0.000 1.389 26 G CA -0.110 44.990 45.100 -0.000 0.000 0.845 26 G HN 0.415 nan 8.290 nan 0.000 0.572 27 I N 0.174 120.740 120.570 -0.006 0.000 2.185 27 I HA -0.242 3.928 4.170 0.000 0.000 0.246 27 I C 2.605 178.707 176.117 -0.026 0.000 1.088 27 I CA 2.490 63.783 61.300 -0.012 0.000 1.347 27 I CB -0.121 37.868 38.000 -0.019 0.000 1.041 27 I HN 0.840 nan 8.210 nan 0.000 0.415 28 E N 0.733 120.920 120.200 -0.022 0.000 2.028 28 E HA -0.170 4.180 4.350 0.000 0.000 0.190 28 E C 2.352 178.936 176.600 -0.028 0.000 0.984 28 E CA 1.465 57.850 56.400 -0.026 0.000 0.800 28 E CB 0.099 29.788 29.700 -0.019 0.000 0.758 28 E HN 0.246 nan 8.360 nan 0.000 0.448 29 V N 2.096 122.000 119.914 -0.017 0.000 2.332 29 V HA -0.300 3.821 4.120 0.000 0.000 0.248 29 V C 2.724 178.802 176.094 -0.025 0.000 1.055 29 V CA 2.272 64.563 62.300 -0.015 0.000 1.038 29 V CB -0.791 31.031 31.823 -0.002 0.000 0.651 29 V HN 0.345 nan 8.190 nan 0.000 0.450 30 R N 0.489 120.975 120.500 -0.024 0.000 2.083 30 R HA -0.220 4.120 4.340 0.000 0.000 0.237 30 R C 2.170 178.385 176.300 -0.141 0.000 1.137 30 R CA 2.229 58.300 56.100 -0.050 0.000 0.951 30 R CB -0.432 29.868 30.300 0.001 0.000 0.851 30 R HN 0.536 nan 8.270 nan 0.000 0.434 31 N N 0.846 119.467 118.700 -0.131 0.000 2.104 31 N HA -0.168 4.572 4.740 0.000 0.000 0.190 31 N C 1.604 177.046 175.510 -0.115 0.000 1.024 31 N CA 1.342 54.303 53.050 -0.148 0.000 0.853 31 N CB -0.287 38.136 38.487 -0.106 0.000 1.008 31 N HN 0.347 nan 8.380 nan 0.000 0.424 32 E N 0.684 120.839 120.200 -0.075 0.000 2.047 32 E HA -0.118 4.232 4.350 0.000 0.000 0.191 32 E C 2.077 178.640 176.600 -0.061 0.000 0.987 32 E CA 0.343 56.711 56.400 -0.054 0.000 0.799 32 E CB -0.436 29.245 29.700 -0.030 0.000 0.752 32 E HN 0.233 nan 8.360 nan 0.000 0.449 33 L N 0.931 122.117 121.223 -0.062 0.000 2.012 33 L HA -0.198 4.142 4.340 0.000 0.000 0.210 33 L C 2.170 178.984 176.870 -0.093 0.000 1.073 33 L CA 1.464 56.270 54.840 -0.057 0.000 0.748 33 L CB -0.594 41.447 42.059 -0.031 0.000 0.891 33 L HN 0.060 nan 8.230 nan 0.000 0.431 34 L N -0.332 120.797 121.223 -0.157 0.000 2.083 34 L HA -0.143 4.197 4.340 0.000 0.000 0.209 34 L C 2.769 179.545 176.870 -0.157 0.000 1.083 34 L CA 1.617 56.334 54.840 -0.207 0.000 0.752 34 L CB -1.075 40.766 42.059 -0.364 0.000 0.899 34 L HN 0.320 nan 8.230 nan 0.000 0.433 35 R N -0.916 119.505 120.500 -0.130 0.000 2.075 35 R HA -0.163 4.177 4.340 0.000 0.000 0.232 35 R C 2.133 178.367 176.300 -0.109 0.000 1.126 35 R CA 0.967 57.000 56.100 -0.111 0.000 0.963 35 R CB -0.101 30.153 30.300 -0.076 0.000 0.858 35 R HN 0.194 nan 8.270 nan 0.000 0.435 36 E N 0.372 120.520 120.200 -0.087 0.000 2.106 36 E HA -0.108 4.242 4.350 0.000 0.000 0.192 36 E C 1.802 178.345 176.600 -0.094 0.000 0.984 36 E CA 0.891 57.245 56.400 -0.077 0.000 0.806 36 E CB 0.033 29.703 29.700 -0.049 0.000 0.750 36 E HN 0.027 nan 8.360 nan 0.000 0.458 37 V N -0.026 119.829 119.914 -0.098 0.000 2.343 37 V HA -0.195 3.925 4.120 0.000 0.000 0.247 37 V C 2.287 178.282 176.094 -0.165 0.000 1.051 37 V CA 1.880 64.116 62.300 -0.105 0.000 1.036 37 V CB -1.117 30.661 31.823 -0.074 0.000 0.654 37 V HN 0.460 nan 8.190 nan 0.000 0.451 38 G N -0.084 108.599 108.800 -0.196 0.000 2.440 38 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 38 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 38 G C 1.757 176.463 174.900 -0.324 0.000 1.154 38 G CA 0.787 45.711 45.100 -0.295 0.000 0.767 38 G HN 0.451 nan 8.290 nan 0.000 0.552 39 R N 0.441 120.802 120.500 -0.231 0.000 2.092 39 R HA 0.043 4.383 4.340 0.000 0.000 0.231 39 R C 2.016 178.208 176.300 -0.179 0.000 1.119 39 R CA 0.394 56.371 56.100 -0.205 0.000 0.970 39 R CB -0.493 29.718 30.300 -0.148 0.000 0.864 39 R HN 0.340 nan 8.270 nan 0.000 0.440 43 T N -1.975 112.549 114.554 -0.051 0.000 3.086 43 T HA 0.319 4.670 4.350 0.000 0.000 0.250 43 T C 1.885 176.583 174.700 -0.004 0.000 1.074 43 T CA 0.352 62.443 62.100 -0.015 0.000 0.988 43 T CB 0.390 69.237 68.868 -0.035 0.000 0.988 43 T HN 0.209 nan 8.240 nan 0.000 0.530 44 R N 0.399 120.894 120.500 -0.008 0.000 2.191 44 R HA 0.473 4.813 4.340 0.000 0.000 0.196 44 R C 0.997 177.310 176.300 0.021 0.000 0.991 44 R CA 0.414 56.511 56.100 -0.006 0.000 1.075 44 R CB 0.268 30.549 30.300 -0.031 0.000 1.040 44 R HN 0.569 nan 8.270 nan 0.000 0.526 48 P HA 0.350 nan 4.420 nan 0.000 0.275 48 P C -2.633 174.631 177.300 -0.060 0.000 1.266 48 P CA -1.084 61.976 63.100 -0.068 0.000 0.793 48 P CB -0.813 30.851 31.700 -0.060 0.000 1.074 49 P HA 0.157 nan 4.420 nan 0.000 0.276 49 P C -0.640 176.639 177.300 -0.036 0.000 1.253 49 P CA -0.127 62.952 63.100 -0.035 0.000 0.766 49 P CB 0.126 31.810 31.700 -0.026 0.000 0.845 50 C N 3.795 123.073 119.300 -0.037 0.000 2.376 50 C HA 0.252 4.712 4.460 0.000 0.000 0.335 50 C C 2.099 177.073 174.990 -0.026 0.000 1.229 50 C CA -0.438 58.560 59.018 -0.034 0.000 1.867 50 C CB 1.305 29.021 27.740 -0.041 0.000 2.319 50 C HN 0.580 nan 8.230 nan 0.000 0.515 51 Q N 1.050 120.836 119.800 -0.023 0.000 2.083 51 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 51 Q C 1.033 177.023 176.000 -0.018 0.000 0.969 51 Q CA 1.258 57.050 55.803 -0.019 0.000 0.838 51 Q CB -0.361 28.367 28.738 -0.017 0.000 0.900 51 Q HN 0.928 nan 8.270 nan 0.000 0.436 52 T N -3.334 111.209 114.554 -0.018 0.000 2.930 52 T HA 0.440 4.790 4.350 0.000 0.000 0.290 52 T C 1.160 175.851 174.700 -0.015 0.000 1.052 52 T CA -0.747 61.344 62.100 -0.015 0.000 1.017 52 T CB 1.861 70.721 68.868 -0.013 0.000 1.137 52 T HN -0.187 nan 8.240 nan 0.000 0.511 53 V N 1.245 121.152 119.914 -0.011 0.000 2.358 53 V HA -0.130 3.990 4.120 0.000 0.000 0.246 53 V C 2.647 178.733 176.094 -0.013 0.000 1.047 53 V CA 2.243 64.536 62.300 -0.010 0.000 1.035 53 V CB -0.782 31.037 31.823 -0.007 0.000 0.658 53 V HN 1.099 nan 8.190 nan 0.000 0.452 54 D N 0.344 120.736 120.400 -0.013 0.000 2.123 54 D HA -0.243 4.397 4.640 0.000 0.000 0.196 54 D C 2.110 178.399 176.300 -0.019 0.000 0.992 54 D CA 1.590 55.581 54.000 -0.014 0.000 0.833 54 D CB 0.067 40.860 40.800 -0.012 0.000 0.954 54 D HN 0.437 nan 8.370 nan 0.000 0.455 55 K N -0.276 120.111 120.400 -0.022 0.000 2.155 55 K HA -0.096 4.224 4.320 0.000 0.000 0.203 55 K C 2.129 178.705 176.600 -0.039 0.000 1.052 55 K CA 0.219 56.488 56.287 -0.029 0.000 0.948 55 K CB -0.006 32.477 32.500 -0.028 0.000 0.728 55 K HN 0.105 nan 8.250 nan 0.000 0.448 56 L N 1.731 122.933 121.223 -0.035 0.000 2.093 56 L HA -0.163 4.177 4.340 0.000 0.000 0.208 56 L C 2.435 179.280 176.870 -0.041 0.000 1.085 56 L CA 1.630 56.444 54.840 -0.044 0.000 0.755 56 L CB -0.461 41.583 42.059 -0.024 0.000 0.904 56 L HN 0.165 nan 8.230 nan 0.000 0.435 57 Q N -0.263 119.524 119.800 -0.022 0.000 2.045 57 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 57 Q C 2.247 178.233 176.000 -0.023 0.000 0.991 57 Q CA 2.915 58.711 55.803 -0.012 0.000 0.851 57 Q CB -0.328 28.403 28.738 -0.011 0.000 0.911 57 Q HN 0.642 nan 8.270 nan 0.000 0.418 58 I N 0.743 121.293 120.570 -0.032 0.000 2.208 58 I HA -0.291 3.879 4.170 0.000 0.000 0.245 58 I C 2.353 178.431 176.117 -0.065 0.000 1.097 58 I CA 1.175 62.452 61.300 -0.039 0.000 1.363 58 I CB -0.301 37.679 38.000 -0.034 0.000 1.051 58 I HN 0.259 nan 8.210 nan 0.000 0.413 59 E N 0.347 120.492 120.200 -0.092 0.000 2.077 59 E HA -0.177 4.173 4.350 0.000 0.000 0.193 59 E C 2.210 178.675 176.600 -0.226 0.000 0.989 59 E CA 1.166 57.478 56.400 -0.147 0.000 0.800 59 E CB -0.316 29.288 29.700 -0.161 0.000 0.746 59 E HN 0.305 nan 8.360 nan 0.000 0.452 60 L N 1.809 122.902 121.223 -0.218 0.000 2.056 60 L HA -0.122 4.218 4.340 0.000 0.000 0.207 60 L C 1.876 178.680 176.870 -0.110 0.000 1.078 60 L CA 1.328 55.998 54.840 -0.282 0.000 0.749 60 L CB -0.904 41.131 42.059 -0.039 0.000 0.901 60 L HN 0.091 nan 8.230 nan 0.000 0.433 61 N N -0.472 118.211 118.700 -0.027 0.000 2.309 61 N HA -0.102 4.638 4.740 0.000 0.000 0.182 61 N C 1.791 177.300 175.510 -0.002 0.000 1.018 61 N CA 1.266 54.326 53.050 0.017 0.000 0.876 61 N CB 0.002 38.498 38.487 0.016 0.000 0.972 61 N HN 0.361 nan 8.380 nan 0.000 0.434 62 A N 0.865 123.655 122.820 -0.048 0.000 1.897 62 A HA -0.044 4.277 4.320 0.000 0.000 0.215 62 A C 2.108 179.665 177.584 -0.044 0.000 1.181 62 A CA 0.751 52.762 52.037 -0.043 0.000 0.620 62 A CB -0.414 18.549 19.000 -0.061 0.000 0.821 62 A HN 0.075 nan 8.150 nan 0.000 0.443 63 L N -0.236 120.920 121.223 -0.112 0.000 2.042 63 L HA -0.124 4.216 4.340 0.000 0.000 0.210 63 L C 2.427 179.328 176.870 0.051 0.000 1.076 63 L CA 1.512 56.294 54.840 -0.097 0.000 0.749 63 L CB -1.101 40.740 42.059 -0.363 0.000 0.893 63 L HN 0.374 nan 8.230 nan 0.000 0.432 64 L N -1.390 119.897 121.223 0.107 0.000 2.217 64 L HA -0.100 4.241 4.340 0.000 0.000 0.211 64 L C 2.531 179.508 176.870 0.180 0.000 1.107 64 L CA 0.852 55.825 54.840 0.222 0.000 0.783 64 L CB -0.685 41.558 42.059 0.306 0.000 0.919 64 L HN 0.218 nan 8.230 nan 0.000 0.442 65 A N -0.147 122.739 122.820 0.110 0.000 1.968 65 A HA -0.154 4.166 4.320 0.000 0.000 0.217 65 A C 2.177 179.817 177.584 0.093 0.000 1.169 65 A CA 1.044 53.138 52.037 0.095 0.000 0.638 65 A CB -0.464 18.569 19.000 0.055 0.000 0.812 65 A HN 0.281 nan 8.150 nan 0.000 0.446 66 L N 0.342 121.609 121.223 0.074 0.000 2.083 66 L HA -0.090 4.250 4.340 0.000 0.000 0.209 66 L C 2.025 178.948 176.870 0.089 0.000 1.083 66 L CA 2.111 56.989 54.840 0.062 0.000 0.752 66 L CB -0.355 41.725 42.059 0.036 0.000 0.899 66 L HN 0.628 nan 8.230 nan 0.000 0.433 67 I N -5.000 115.640 120.570 0.118 0.000 4.018 67 I HA 0.454 4.624 4.170 0.000 0.000 0.337 67 I C 1.274 177.603 176.117 0.354 0.000 1.327 67 I CA 0.400 61.805 61.300 0.175 0.000 1.100 67 I CB -0.366 37.645 38.000 0.019 0.000 1.025 67 I HN 0.207 nan 8.210 nan 0.000 0.396 68 G N 1.273 110.253 108.800 0.299 0.000 2.225 68 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 68 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 68 G C -0.231 174.907 174.900 0.397 0.000 1.060 68 G CA 0.244 45.517 45.100 0.288 0.000 0.833 68 G HN 0.591 nan 8.290 nan 0.000 0.498 69 W N 0.374 121.755 121.300 0.135 0.000 3.239 69 W HA 0.508 5.168 4.660 0.000 0.000 0.368 69 W C 1.411 178.072 176.519 0.237 0.000 1.154 69 W CA 0.633 58.092 57.345 0.190 0.000 1.860 69 W CB 0.120 29.698 29.460 0.198 0.000 1.094 69 W HN 1.289 nan 8.180 nan 0.000 0.643 70 G N 0.357 109.314 108.800 0.260 0.000 2.428 70 G HA2 0.052 4.012 3.960 0.000 0.000 0.202 70 G HA3 0.052 4.012 3.960 0.000 0.000 0.202 70 G C -0.285 174.603 174.900 -0.019 0.000 1.247 70 G CA -0.438 44.693 45.100 0.051 0.000 1.020 70 G HN 0.257 nan 8.290 nan 0.000 0.529 71 T N -3.217 111.222 114.554 -0.193 0.000 2.906 71 T HA 0.824 5.175 4.350 0.000 0.000 0.295 71 T C -0.886 173.711 174.700 -0.172 0.000 1.075 71 T CA -0.059 61.980 62.100 -0.101 0.000 1.005 71 T CB 2.081 70.919 68.868 -0.050 0.000 1.136 71 T HN 2.122 nan 8.240 nan 0.000 0.498 72 V N 1.616 121.521 119.914 -0.015 0.000 2.841 72 V HA 0.835 4.955 4.120 0.000 0.000 0.310 72 V C -0.544 175.550 176.094 0.000 0.000 1.090 72 V CA -0.242 62.072 62.300 0.025 0.000 0.930 72 V CB 2.342 34.286 31.823 0.203 0.000 1.014 72 V HN 1.450 nan 8.190 nan 0.000 0.425 73 T N 5.020 119.557 114.554 -0.029 0.000 2.823 73 T HA 0.738 5.088 4.350 0.000 0.000 0.279 73 T C -0.738 173.922 174.700 -0.065 0.000 0.998 73 T CA -0.635 61.444 62.100 -0.036 0.000 0.994 73 T CB 1.238 70.086 68.868 -0.034 0.000 0.960 73 T HN 0.575 nan 8.240 nan 0.000 0.448 74 L N 2.366 123.557 121.223 -0.053 0.000 2.325 74 L HA 0.661 5.002 4.340 0.000 0.000 0.278 74 L C 0.243 177.085 176.870 -0.046 0.000 1.023 74 L CA -0.764 54.037 54.840 -0.066 0.000 0.811 74 L CB 1.660 43.692 42.059 -0.044 0.000 1.249 74 L HN 0.784 nan 8.230 nan 0.000 0.431 75 E N 2.814 122.984 120.200 -0.050 0.000 2.302 75 E HA 0.258 4.608 4.350 0.000 0.000 0.263 75 E C -1.639 174.958 176.600 -0.004 0.000 0.897 75 E CA -0.853 55.533 56.400 -0.023 0.000 0.809 75 E CB 1.928 31.615 29.700 -0.022 0.000 1.270 75 E HN 0.317 nan 8.360 nan 0.000 0.410 76 L N 5.502 126.729 121.223 0.007 0.000 2.342 76 L HA 0.226 4.566 4.340 0.000 0.000 0.285 76 L C -0.775 176.116 176.870 0.034 0.000 1.095 76 L CA -0.314 54.539 54.840 0.022 0.000 0.843 76 L CB 0.401 42.469 42.059 0.016 0.000 1.201 76 L HN 0.604 nan 8.230 nan 0.000 0.445 77 L N 3.838 125.094 121.223 0.056 0.000 2.477 77 L HA 0.040 4.380 4.340 0.000 0.000 0.272 77 L C 1.813 178.712 176.870 0.048 0.000 1.157 77 L CA 0.940 55.819 54.840 0.065 0.000 0.889 77 L CB 0.687 42.808 42.059 0.102 0.000 1.158 77 L HN 0.882 nan 8.230 nan 0.000 0.473 78 S N 3.002 118.724 115.700 0.037 0.000 2.406 78 S HA -0.209 4.261 4.470 0.000 0.000 0.242 78 S C 0.666 175.283 174.600 0.028 0.000 1.079 78 S CA 1.863 60.079 58.200 0.028 0.000 1.133 78 S CB -0.037 63.176 63.200 0.022 0.000 1.005 78 S HN 0.667 nan 8.310 nan 0.000 0.443 79 E N 0.262 120.480 120.200 0.030 0.000 2.712 79 E HA 0.306 4.656 4.350 0.000 0.000 0.372 79 E C -1.562 175.055 176.600 0.030 0.000 1.058 79 E CA -0.247 56.172 56.400 0.032 0.000 0.747 79 E CB 1.040 30.756 29.700 0.026 0.000 1.596 79 E HN 0.338 nan 8.360 nan 0.000 0.380 80 D N 0.625 121.048 120.400 0.038 0.000 2.398 80 D HA 0.034 4.674 4.640 0.000 0.000 0.210 80 D C 0.392 176.720 176.300 0.046 0.000 1.094 80 D CA -0.059 53.959 54.000 0.030 0.000 0.839 80 D CB 0.378 41.191 40.800 0.023 0.000 0.963 80 D HN 0.352 nan 8.370 nan 0.000 0.506 81 Q N -0.111 119.724 119.800 0.058 0.000 2.494 81 Q HA -0.196 4.144 4.340 0.000 0.000 0.272 81 Q C -0.648 175.413 176.000 0.102 0.000 1.145 81 Q CA 0.714 56.565 55.803 0.080 0.000 0.943 81 Q CB -1.295 27.496 28.738 0.089 0.000 1.338 81 Q HN 0.356 nan 8.270 nan 0.000 0.492 82 S N -1.082 114.680 115.700 0.102 0.000 2.671 82 S HA 0.852 5.322 4.470 0.000 0.000 0.299 82 S C -0.977 173.699 174.600 0.126 0.000 1.116 82 S CA -0.994 57.288 58.200 0.136 0.000 0.912 82 S CB 2.284 65.587 63.200 0.173 0.000 1.130 82 S HN 0.424 nan 8.310 nan 0.000 0.501 83 L N 1.425 122.723 121.223 0.125 0.000 2.343 83 L HA 0.603 4.943 4.340 0.000 0.000 0.278 83 L C -0.227 176.632 176.870 -0.018 0.000 0.996 83 L CA -0.513 54.358 54.840 0.052 0.000 0.831 83 L CB 1.604 43.677 42.059 0.025 0.000 1.232 83 L HN 0.889 nan 8.230 nan 0.000 0.413 84 R N 5.404 125.852 120.500 -0.087 0.000 2.234 84 R HA 0.525 4.865 4.340 0.000 0.000 0.324 84 R C -1.118 175.007 176.300 -0.291 0.000 1.054 84 R CA -0.286 55.607 56.100 -0.345 0.000 0.912 84 R CB 0.380 30.515 30.300 -0.276 0.000 1.030 84 R HN 0.740 nan 8.270 nan 0.000 0.455 85 I N 5.178 125.526 120.570 -0.370 0.000 2.355 85 I HA 0.220 4.390 4.170 0.000 0.000 0.288 85 I C -0.631 175.338 176.117 -0.246 0.000 0.999 85 I CA -0.831 60.278 61.300 -0.319 0.000 1.163 85 I CB 1.935 39.667 38.000 -0.446 0.000 1.316 85 I HN 0.245 nan 8.210 nan 0.000 0.454 86 V N 5.671 125.493 119.914 -0.154 0.000 2.334 86 V HA 0.257 4.377 4.120 0.000 0.000 0.281 86 V C -0.543 175.558 176.094 0.013 0.000 1.016 86 V CA -0.649 61.612 62.300 -0.065 0.000 0.832 86 V CB 1.078 32.867 31.823 -0.058 0.000 0.999 86 V HN 0.633 nan 8.190 nan 0.000 0.439 87 H N 3.233 122.295 119.070 -0.012 0.000 2.504 87 H HA 0.563 5.119 4.556 0.000 0.000 0.322 87 H C -0.292 175.080 175.328 0.074 0.000 1.055 87 H CA -0.286 55.808 56.048 0.077 0.000 1.231 87 H CB 1.154 31.020 29.762 0.173 0.000 1.417 87 H HN 0.698 nan 8.280 nan 0.000 0.472 88 E N 3.380 123.447 120.200 -0.222 0.000 2.204 88 E HA 0.205 4.555 4.350 0.000 0.000 0.276 88 E C -0.305 176.238 176.600 -0.095 0.000 0.974 88 E CA -0.772 55.576 56.400 -0.088 0.000 0.815 88 E CB 0.768 30.429 29.700 -0.065 0.000 1.119 88 E HN 0.730 nan 8.360 nan 0.000 0.393 89 N N 1.785 120.505 118.700 0.034 0.000 2.746 89 N HA -0.199 4.541 4.740 0.000 0.000 0.250 89 N C -0.876 174.707 175.510 0.122 0.000 1.055 89 N CA 0.257 53.337 53.050 0.049 0.000 0.699 89 N CB -1.165 37.331 38.487 0.015 0.000 0.919 89 N HN 0.380 nan 8.380 nan 0.000 0.548 90 L N 1.238 122.589 121.223 0.213 0.000 2.540 90 L HA 0.173 4.513 4.340 0.000 0.000 0.276 90 L C -1.645 175.186 176.870 -0.064 0.000 1.212 90 L CA -0.303 54.617 54.840 0.132 0.000 0.893 90 L CB 0.198 42.307 42.059 0.084 0.000 1.138 90 L HN 0.027 nan 8.230 nan 0.000 0.491 91 P HA -0.005 nan 4.420 nan 0.000 0.264 91 P C -1.353 175.843 177.300 -0.173 0.000 1.193 91 P CA 0.138 63.060 63.100 -0.297 0.000 0.763 91 P CB 0.397 31.723 31.700 -0.623 0.000 0.810 92 Q N 2.182 121.933 119.800 -0.081 0.000 2.235 92 Q HA 0.372 4.712 4.340 0.000 0.000 0.250 92 Q C -0.726 175.267 176.000 -0.012 0.000 0.909 92 Q CA -0.554 55.236 55.803 -0.023 0.000 0.910 92 Q CB 0.743 29.480 28.738 -0.003 0.000 1.223 92 Q HN 0.195 nan 8.270 nan 0.000 0.432 93 V N 3.524 123.450 119.914 0.020 0.000 2.647 93 V HA 0.413 4.533 4.120 0.000 0.000 0.305 93 V C 0.430 176.515 176.094 -0.014 0.000 1.162 93 V CA 0.134 62.436 62.300 0.003 0.000 1.248 93 V CB -0.326 31.514 31.823 0.028 0.000 1.508 93 V HN 1.072 nan 8.190 nan 0.000 0.647 94 G N 2.340 111.144 108.800 0.007 0.000 2.584 94 G HA2 -0.210 3.750 3.960 0.000 0.000 0.229 94 G HA3 -0.210 3.750 3.960 0.000 0.000 0.229 94 G C 0.698 175.641 174.900 0.072 0.000 1.320 94 G CA 0.278 45.397 45.100 0.030 0.000 0.891 94 G HN 1.140 nan 8.290 nan 0.000 0.573 95 S N -0.082 115.698 115.700 0.132 0.000 2.556 95 S HA 0.647 5.117 4.470 0.000 0.000 0.216 95 S C 1.356 176.016 174.600 0.100 0.000 0.970 95 S CA 1.401 59.675 58.200 0.123 0.000 0.912 95 S CB 0.200 63.490 63.200 0.150 0.000 0.790 95 S HN 2.245 nan 8.310 nan 0.000 0.504 96 A N 1.223 124.094 122.820 0.085 0.000 2.429 96 A HA 0.616 4.936 4.320 0.000 0.000 0.242 96 A C 1.125 178.808 177.584 0.164 0.000 1.088 96 A CA 0.385 52.435 52.037 0.023 0.000 0.784 96 A CB -0.898 18.022 19.000 -0.133 0.000 1.038 96 A HN 1.762 nan 8.150 nan 0.000 0.501 97 G N -0.253 108.664 108.800 0.195 0.000 2.603 97 G HA2 0.293 4.253 3.960 0.000 0.000 0.686 97 G HA3 0.293 4.253 3.960 0.000 0.000 0.686 97 G C -1.134 173.808 174.900 0.070 0.000 1.286 97 G CA -0.206 44.996 45.100 0.170 0.000 0.871 97 G HN 1.035 nan 8.290 nan 0.000 0.568 98 E N 1.179 121.404 120.200 0.041 0.000 2.316 98 E HA 0.547 4.897 4.350 0.000 0.000 0.254 98 E C -2.188 174.424 176.600 0.021 0.000 0.902 98 E CA -1.280 55.133 56.400 0.022 0.000 0.801 98 E CB 2.040 31.744 29.700 0.007 0.000 1.270 98 E HN 0.542 nan 8.360 nan 0.000 0.414 99 P HA 0.163 nan 4.420 nan 0.000 0.274 99 P C -0.392 176.933 177.300 0.041 0.000 1.256 99 P CA -0.668 62.450 63.100 0.029 0.000 0.795 99 P CB 0.639 32.355 31.700 0.028 0.000 1.038 100 S N -0.259 115.465 115.700 0.039 0.000 2.593 100 S HA 0.305 4.775 4.470 0.000 0.000 0.300 100 S C 1.466 176.102 174.600 0.060 0.000 1.267 100 S CA 1.088 59.319 58.200 0.052 0.000 1.065 100 S CB -0.725 62.502 63.200 0.044 0.000 0.807 100 S HN 0.966 nan 8.310 nan 0.000 0.499 101 G N 2.076 110.924 108.800 0.080 0.000 2.213 101 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 101 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 101 G C 0.573 175.526 174.900 0.087 0.000 0.991 101 G CA 0.335 45.480 45.100 0.075 0.000 0.629 101 G HN 1.124 nan 8.290 nan 0.000 0.517 102 T N -3.336 111.277 114.554 0.098 0.000 3.243 102 T HA 0.275 4.625 4.350 0.000 0.000 0.264 102 T C 1.347 176.116 174.700 0.115 0.000 1.000 102 T CA 0.597 62.746 62.100 0.082 0.000 0.901 102 T CB -0.165 68.731 68.868 0.047 0.000 1.083 102 T HN 0.493 nan 8.240 nan 0.000 0.559 103 W N 1.205 122.491 121.300 -0.023 0.000 2.305 103 W HA -0.085 4.575 4.660 0.000 0.000 0.308 103 W C 1.180 177.687 176.519 -0.019 0.000 1.226 103 W CA 0.777 58.110 57.345 -0.021 0.000 1.253 103 W CB -0.266 29.186 29.460 -0.013 0.000 1.146 103 W HN 0.323 nan 8.180 nan 0.000 0.507 104 L N 0.809 122.097 121.223 0.109 0.000 2.599 104 L HA 0.137 4.477 4.340 0.000 0.000 0.230 104 L C 2.366 179.188 176.870 -0.080 0.000 1.141 104 L CA 1.228 56.050 54.840 -0.030 0.000 0.877 104 L CB -1.607 40.448 42.059 -0.006 0.000 1.009 104 L HN 0.108 nan 8.230 nan 0.000 0.447 105 A N 0.696 123.466 122.820 -0.084 0.000 1.908 105 A HA -0.104 4.216 4.320 0.000 0.000 0.218 105 A C -0.135 177.399 177.584 -0.083 0.000 1.181 105 A CA 1.481 53.479 52.037 -0.065 0.000 0.627 105 A CB -1.626 17.354 19.000 -0.035 0.000 0.818 105 A HN 0.346 nan 8.150 nan 0.000 0.445 106 P HA -0.070 nan 4.420 nan 0.000 0.222 106 P C 1.476 178.698 177.300 -0.130 0.000 1.147 106 P CA 0.931 63.950 63.100 -0.134 0.000 0.790 106 P CB -0.163 31.423 31.700 -0.191 0.000 0.780 107 V N -0.639 119.197 119.914 -0.129 0.000 2.343 107 V HA -0.229 3.891 4.120 0.000 0.000 0.247 107 V C 2.348 178.345 176.094 -0.162 0.000 1.051 107 V CA 1.534 63.764 62.300 -0.116 0.000 1.036 107 V CB -1.235 30.594 31.823 0.009 0.000 0.654 107 V HN 0.034 nan 8.190 nan 0.000 0.451 108 L N 0.178 121.337 121.223 -0.108 0.000 2.043 108 L HA -0.211 4.129 4.340 0.000 0.000 0.212 108 L C 2.496 179.331 176.870 -0.058 0.000 1.075 108 L CA 1.850 56.601 54.840 -0.149 0.000 0.752 108 L CB -1.005 41.021 42.059 -0.055 0.000 0.891 108 L HN 0.435 nan 8.230 nan 0.000 0.432 109 E N -1.187 119.001 120.200 -0.020 0.000 2.085 109 E HA -0.209 4.141 4.350 0.000 0.000 0.194 109 E C 2.127 178.703 176.600 -0.040 0.000 0.994 109 E CA 1.166 57.574 56.400 0.013 0.000 0.801 109 E CB -0.474 29.223 29.700 -0.006 0.000 0.743 109 E HN 0.609 nan 8.360 nan 0.000 0.453 110 G N 0.849 109.575 108.800 -0.122 0.000 2.464 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 110 G C 1.508 176.239 174.900 -0.281 0.000 1.138 110 G CA 0.056 45.056 45.100 -0.166 0.000 0.793 110 G HN 0.081 nan 8.290 nan 0.000 0.539 111 L N -0.395 120.570 121.223 -0.430 0.000 2.044 111 L HA 0.147 4.487 4.340 0.000 0.000 0.205 111 L C 2.459 178.875 176.870 -0.756 0.000 1.075 111 L CA 1.450 55.804 54.840 -0.811 0.000 0.747 111 L CB -0.626 40.775 42.059 -1.098 0.000 0.903 111 L HN 0.258 nan 8.230 nan 0.000 0.435 112 Y N -0.287 119.853 120.300 -0.268 0.000 2.373 112 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 112 Y C 2.451 178.355 175.900 0.006 0.000 1.129 112 Y CA 0.913 59.001 58.100 -0.020 0.000 1.226 112 Y CB -1.138 37.346 38.460 0.041 0.000 1.000 112 Y HN 0.231 nan 8.280 nan 0.000 0.549 113 G N -0.300 108.543 108.800 0.071 0.000 2.418 113 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 113 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 113 G C 1.789 176.684 174.900 -0.009 0.000 1.158 113 G CA 0.971 46.086 45.100 0.026 0.000 0.771 113 G HN 0.236 nan 8.290 nan 0.000 0.545 114 R N -0.839 119.616 120.500 -0.075 0.000 2.062 114 R HA 0.011 4.351 4.340 0.000 0.000 0.229 114 R C 2.257 178.618 176.300 0.102 0.000 1.128 114 R CA 1.114 57.179 56.100 -0.059 0.000 0.960 114 R CB -0.506 29.699 30.300 -0.158 0.000 0.855 114 R HN 0.416 nan 8.270 nan 0.000 0.432 115 W N -0.184 121.094 121.300 -0.037 0.000 2.355 115 W HA -0.069 4.591 4.660 -0.000 0.000 0.309 115 W C 2.041 178.571 176.519 0.019 0.000 1.206 115 W CA 0.778 58.116 57.345 -0.013 0.000 1.284 115 W CB -0.913 28.547 29.460 -0.001 0.000 1.145 115 W HN -0.026 nan 8.180 nan 0.000 0.502 116 V N -0.232 119.857 119.914 0.292 0.000 2.323 116 V HA -0.256 3.864 4.120 0.000 0.000 0.244 116 V C 2.215 178.359 176.094 0.083 0.000 1.041 116 V CA 2.297 64.696 62.300 0.166 0.000 1.025 116 V CB -1.396 30.521 31.823 0.157 0.000 0.656 116 V HN 0.078 nan 8.190 nan 0.000 0.451 117 T N -0.594 113.999 114.554 0.065 0.000 2.737 117 T HA -0.225 4.125 4.350 0.000 0.000 0.269 117 T C 2.034 176.738 174.700 0.007 0.000 1.040 117 T CA 1.960 64.067 62.100 0.013 0.000 1.142 117 T CB -0.317 68.540 68.868 -0.017 0.000 0.861 117 T HN 0.433 nan 8.240 nan 0.000 0.456 118 S N 0.399 116.119 115.700 0.034 0.000 2.537 118 S HA -0.012 4.458 4.470 0.000 0.000 0.240 118 S C 0.810 175.415 174.600 0.009 0.000 0.981 118 S CA 0.558 58.773 58.200 0.026 0.000 0.948 118 S CB -0.143 63.091 63.200 0.056 0.000 0.759 118 S HN 0.401 nan 8.310 nan 0.000 0.531 119 Q N 0.428 120.233 119.800 0.008 0.000 2.204 119 Q HA 0.555 4.895 4.340 0.000 0.000 0.254 119 Q C -0.311 175.672 176.000 -0.028 0.000 0.981 119 Q CA -0.495 55.303 55.803 -0.009 0.000 0.897 119 Q CB 1.283 30.019 28.738 -0.003 0.000 1.273 119 Q HN 0.227 nan 8.270 nan 0.000 0.464 120 A N 0.188 122.987 122.820 -0.034 0.000 2.476 120 A HA 0.462 4.783 4.320 0.000 0.000 0.275 120 A C 0.933 178.476 177.584 -0.067 0.000 1.133 120 A CA 0.920 52.926 52.037 -0.051 0.000 0.797 120 A CB -0.822 18.154 19.000 -0.040 0.000 1.081 120 A HN 0.903 nan 8.150 nan 0.000 0.510 121 G N 0.517 109.250 108.800 -0.111 0.000 2.870 121 G HA2 0.408 4.368 3.960 0.000 0.000 0.216 121 G HA3 0.408 4.368 3.960 0.000 0.000 0.216 121 G C 0.148 174.912 174.900 -0.227 0.000 0.973 121 G CA 0.156 45.166 45.100 -0.149 0.000 0.807 121 G HN 1.813 nan 8.290 nan 0.000 0.573 122 A N -0.604 122.078 122.820 -0.231 0.000 2.344 122 A HA 0.897 5.218 4.320 0.000 0.000 0.307 122 A C -0.069 177.309 177.584 -0.343 0.000 1.151 122 A CA -0.695 51.202 52.037 -0.234 0.000 0.842 122 A CB 0.708 19.683 19.000 -0.041 0.000 1.350 122 A HN 0.440 nan 8.150 nan 0.000 0.459 123 F N 0.395 120.379 119.950 0.057 0.000 2.641 123 F HA 0.483 5.010 4.527 -0.000 0.000 0.302 123 F C 1.309 177.174 175.800 0.108 0.000 1.098 123 F CA 0.918 58.968 58.000 0.082 0.000 1.318 123 F CB 0.489 39.546 39.000 0.094 0.000 1.035 123 F HN 1.040 nan 8.300 nan 0.000 0.551 124 G N 0.885 109.767 108.800 0.138 0.000 2.392 124 G HA2 -0.102 3.858 3.960 0.000 0.000 0.677 124 G HA3 -0.102 3.858 3.960 0.000 0.000 0.677 124 G C -0.787 174.021 174.900 -0.154 0.000 1.334 124 G CA -0.494 44.570 45.100 -0.060 0.000 0.961 124 G HN 0.142 nan 8.290 nan 0.000 0.616 125 D N -0.999 119.165 120.400 -0.392 0.000 2.323 125 D HA 0.152 4.792 4.640 0.000 0.000 0.239 125 D C 1.105 177.280 176.300 -0.209 0.000 1.129 125 D CA 0.428 54.279 54.000 -0.250 0.000 0.865 125 D CB -0.263 40.398 40.800 -0.231 0.000 0.913 125 D HN 0.592 nan 8.370 nan 0.000 0.517 126 Y N 0.010 120.334 120.300 0.040 0.000 2.206 126 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 126 Y C 0.962 176.876 175.900 0.024 0.000 1.123 126 Y CA 0.250 58.365 58.100 0.026 0.000 1.142 126 Y CB 0.417 38.895 38.460 0.030 0.000 1.006 126 Y HN -0.116 nan 8.280 nan 0.000 0.518 127 V N 1.548 121.578 119.914 0.195 0.000 2.357 127 V HA 0.299 4.419 4.120 0.000 0.000 0.281 127 V C -0.965 175.194 176.094 0.108 0.000 1.015 127 V CA -0.782 61.595 62.300 0.128 0.000 0.827 127 V CB 1.503 33.394 31.823 0.113 0.000 1.018 127 V HN -0.173 nan 8.190 nan 0.000 0.432 128 V N 4.383 124.347 119.914 0.084 0.000 2.376 128 V HA 0.464 4.584 4.120 0.000 0.000 0.287 128 V C 0.356 176.496 176.094 0.077 0.000 1.015 128 V CA -0.478 61.874 62.300 0.086 0.000 0.834 128 V CB 2.204 34.075 31.823 0.081 0.000 1.001 128 V HN 0.928 nan 8.190 nan 0.000 0.428 129 T N 2.745 117.358 114.554 0.098 0.000 2.799 129 T HA 0.586 4.936 4.350 0.000 0.000 0.286 129 T C -0.044 174.726 174.700 0.116 0.000 0.973 129 T CA -0.863 61.292 62.100 0.091 0.000 1.035 129 T CB 1.001 69.919 68.868 0.082 0.000 0.932 129 T HN 0.781 nan 8.240 nan 0.000 0.469 130 R N 1.770 122.319 120.500 0.082 0.000 2.357 130 R HA 0.411 4.751 4.340 0.000 0.000 0.296 130 R C -1.047 175.321 176.300 0.113 0.000 1.052 130 R CA -0.761 55.391 56.100 0.086 0.000 0.988 130 R CB 0.589 30.916 30.300 0.046 0.000 1.025 130 R HN 0.463 nan 8.270 nan 0.000 0.469 131 D N 3.022 123.519 120.400 0.161 0.000 2.295 131 D HA 0.103 4.743 4.640 0.000 0.000 0.248 131 D C 0.777 177.137 176.300 0.100 0.000 1.154 131 D CA -0.445 53.658 54.000 0.172 0.000 0.857 131 D CB 1.927 42.924 40.800 0.328 0.000 1.117 131 D HN 0.401 nan 8.370 nan 0.000 0.468 132 V N 3.461 123.415 119.914 0.066 0.000 2.374 132 V HA -0.160 3.960 4.120 0.000 0.000 0.241 132 V C 1.692 177.811 176.094 0.042 0.000 1.034 132 V CA 1.387 63.714 62.300 0.045 0.000 1.037 132 V CB -0.434 31.406 31.823 0.028 0.000 0.682 132 V HN 0.562 nan 8.190 nan 0.000 0.463 133 D N 1.926 122.347 120.400 0.036 0.000 2.182 133 D HA -0.164 4.476 4.640 0.000 0.000 0.201 133 D C 1.928 178.253 176.300 0.041 0.000 0.986 133 D CA 1.547 55.564 54.000 0.029 0.000 0.847 133 D CB -0.555 40.255 40.800 0.016 0.000 0.942 133 D HN 0.420 nan 8.370 nan 0.000 0.467 134 A N 0.882 123.741 122.820 0.066 0.000 1.873 134 A HA -0.198 4.122 4.320 0.000 0.000 0.215 134 A C 2.094 179.716 177.584 0.064 0.000 1.186 134 A CA 1.422 53.509 52.037 0.083 0.000 0.616 134 A CB -0.763 18.329 19.000 0.153 0.000 0.823 134 A HN 0.210 nan 8.150 nan 0.000 0.442 135 E N -0.233 120.004 120.200 0.061 0.000 2.331 135 E HA -0.203 4.147 4.350 0.000 0.000 0.199 135 E C 0.614 177.236 176.600 0.036 0.000 1.008 135 E CA 1.246 57.673 56.400 0.046 0.000 0.843 135 E CB -0.138 29.588 29.700 0.044 0.000 0.761 135 E HN 0.945 nan 8.360 nan 0.000 0.507 136 D N -1.268 119.153 120.400 0.034 0.000 2.469 136 D HA 0.019 4.660 4.640 0.000 0.000 0.215 136 D C 1.426 177.741 176.300 0.025 0.000 1.154 136 D CA -0.176 53.840 54.000 0.027 0.000 0.832 136 D CB 0.023 40.836 40.800 0.022 0.000 1.008 136 D HN 0.087 nan 8.370 nan 0.000 0.506 137 L N -0.206 121.035 121.223 0.030 0.000 2.130 137 L HA 0.145 4.485 4.340 0.000 0.000 0.200 137 L C 1.825 178.710 176.870 0.026 0.000 1.075 137 L CA 0.552 55.408 54.840 0.027 0.000 0.768 137 L CB -0.086 41.992 42.059 0.032 0.000 0.933 137 L HN -0.023 nan 8.230 nan 0.000 0.451 138 N N 0.823 119.541 118.700 0.030 0.000 2.381 138 N HA -0.075 4.665 4.740 0.000 0.000 0.182 138 N C 0.507 176.031 175.510 0.022 0.000 1.025 138 N CA 0.929 53.995 53.050 0.026 0.000 0.888 138 N CB -0.109 38.395 38.487 0.028 0.000 0.965 138 N HN 0.379 nan 8.380 nan 0.000 0.438 139 A N -0.017 122.816 122.820 0.023 0.000 2.026 139 A HA -0.162 4.158 4.320 0.000 0.000 0.259 139 A C -0.180 177.417 177.584 0.021 0.000 1.374 139 A CA 0.144 52.194 52.037 0.021 0.000 0.717 139 A CB -1.731 17.279 19.000 0.017 0.000 1.187 139 A HN -0.007 nan 8.150 nan 0.000 0.296 140 V N 4.335 124.264 119.914 0.025 0.000 2.509 140 V HA 0.474 4.594 4.120 0.000 0.000 0.284 140 V C -1.149 174.960 176.094 0.026 0.000 1.047 140 V CA -1.045 61.271 62.300 0.026 0.000 0.952 140 V CB 1.202 33.044 31.823 0.031 0.000 0.988 140 V HN 0.774 nan 8.190 nan 0.000 0.469 141 P HA 0.097 nan 4.420 nan 0.000 0.269 141 P C 0.665 177.983 177.300 0.032 0.000 1.211 141 P CA -0.350 62.765 63.100 0.026 0.000 0.781 141 P CB 0.507 32.221 31.700 0.024 0.000 0.877 142 R N 1.404 121.922 120.500 0.030 0.000 2.105 142 R HA -0.165 4.175 4.340 0.000 0.000 0.239 142 R C 1.410 177.734 176.300 0.042 0.000 1.135 142 R CA 1.921 58.041 56.100 0.034 0.000 0.967 142 R CB -0.529 29.789 30.300 0.030 0.000 0.861 142 R HN 0.426 nan 8.270 nan 0.000 0.442 143 Q N -0.487 119.340 119.800 0.045 0.000 2.247 143 Q HA 0.173 4.513 4.340 0.000 0.000 0.204 143 Q C -0.349 175.707 176.000 0.092 0.000 0.872 143 Q CA 0.238 56.077 55.803 0.060 0.000 0.951 143 Q CB 0.836 29.604 28.738 0.048 0.000 1.099 143 Q HN 0.116 nan 8.270 nan 0.000 0.501 144 T N 2.361 116.960 114.554 0.075 0.000 2.749 144 T HA 0.328 4.678 4.350 0.000 0.000 0.295 144 T C 0.143 174.898 174.700 0.091 0.000 0.936 144 T CA -0.138 62.014 62.100 0.087 0.000 1.060 144 T CB 0.747 69.645 68.868 0.051 0.000 0.904 144 T HN -0.029 nan 8.240 nan 0.000 0.500 145 I N 5.223 125.871 120.570 0.130 0.000 2.362 145 I HA 0.442 4.612 4.170 0.000 0.000 0.289 145 I C 0.305 176.459 176.117 0.061 0.000 0.994 145 I CA -0.702 60.653 61.300 0.091 0.000 1.158 145 I CB 0.891 38.943 38.000 0.086 0.000 1.315 145 I HN 0.554 nan 8.210 nan 0.000 0.451 151 V N 5.409 125.459 119.914 0.227 0.000 2.914 151 V HA 0.551 4.671 4.120 0.000 0.000 0.314 151 V C 0.824 176.997 176.094 0.132 0.000 1.084 151 V CA -0.756 61.622 62.300 0.131 0.000 0.963 151 V CB 2.157 34.021 31.823 0.069 0.000 1.025 151 V HN 0.873 nan 8.190 nan 0.000 0.432 152 R N 1.360 121.806 120.500 -0.089 0.000 2.104 152 R HA 0.083 4.423 4.340 0.000 0.000 0.219 152 R C 0.412 176.723 176.300 0.018 0.000 1.150 152 R CA 1.515 57.558 56.100 -0.097 0.000 0.900 152 R CB -0.198 29.924 30.300 -0.298 0.000 0.804 152 R HN 0.828 nan 8.270 nan 0.000 0.448 153 S N -0.991 114.697 115.700 -0.019 0.000 2.697 153 S HA 0.437 4.907 4.470 0.000 0.000 0.289 153 S C -0.753 173.845 174.600 -0.003 0.000 1.149 153 S CA -1.085 57.117 58.200 0.004 0.000 0.850 153 S CB 2.184 65.386 63.200 0.002 0.000 1.151 153 S HN 0.095 nan 8.310 nan 0.000 0.491 154 S N 0.981 116.684 115.700 0.005 0.000 2.489 154 S HA 0.579 5.050 4.470 0.000 0.000 0.277 154 S C 0.242 174.841 174.600 -0.003 0.000 1.230 154 S CA -0.468 57.735 58.200 0.005 0.000 1.053 154 S CB 0.879 64.086 63.200 0.011 0.000 0.955 154 S HN 1.049 nan 8.310 nan 0.000 0.488 155 A N 3.935 126.752 122.820 -0.005 0.000 3.168 155 A HA 0.538 4.858 4.320 0.000 0.000 0.260 155 A C 0.728 178.309 177.584 -0.006 0.000 1.598 155 A CA -0.607 51.425 52.037 -0.008 0.000 1.285 155 A CB -1.273 17.720 19.000 -0.012 0.000 1.149 155 A HN 0.930 nan 8.150 nan 0.000 0.630 156 T N 0.000 114.552 114.554 -0.003 0.000 3.816 156 T HA 0.000 4.350 4.350 0.000 0.000 0.228 156 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 156 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658