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 2p9n_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDXX XXXXXXAGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DXSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.499 177.584 -0.142 0.000 1.274 9 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 9 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 10 R N -0.528 119.924 120.500 -0.080 0.000 2.320 10 R HA 0.179 4.519 4.340 0.000 0.000 0.193 10 R C 1.651 177.943 176.300 -0.014 0.000 0.885 10 R CA 1.193 57.286 56.100 -0.011 0.000 1.085 10 R CB -0.223 30.130 30.300 0.089 0.000 1.253 10 R HN 0.616 nan 8.270 nan 0.000 0.636 11 F N 0.603 120.560 119.950 0.011 0.000 2.408 11 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 11 F C 1.537 177.349 175.800 0.020 0.000 1.090 11 F CA 0.529 58.537 58.000 0.014 0.000 1.427 11 F CB -0.218 38.789 39.000 0.011 0.000 1.070 11 F HN -0.156 nan 8.300 nan 0.000 0.549 12 R N 0.855 121.014 120.500 -0.569 0.000 2.297 12 R HA 0.086 4.426 4.340 0.000 0.000 0.197 12 R C 1.560 177.765 176.300 -0.158 0.000 0.943 12 R CA 0.324 56.198 56.100 -0.377 0.000 1.038 12 R CB -0.185 29.791 30.300 -0.539 0.000 0.957 12 R HN 0.338 nan 8.270 nan 0.000 0.484 13 K N 0.496 120.828 120.400 -0.113 0.000 2.504 13 K HA 0.018 4.338 4.320 0.000 0.000 0.195 13 K C 0.500 177.100 176.600 0.000 0.000 1.036 13 K CA 0.398 56.656 56.287 -0.049 0.000 0.984 13 K CB 0.391 32.871 32.500 -0.033 0.000 0.788 13 K HN -0.036 nan 8.250 nan 0.000 0.488 14 V N 2.045 121.976 119.914 0.028 0.000 2.407 14 V HA 0.085 4.205 4.120 0.000 0.000 0.278 14 V C -0.962 175.186 176.094 0.089 0.000 1.037 14 V CA -0.677 61.672 62.300 0.082 0.000 0.900 14 V CB 1.399 33.292 31.823 0.118 0.000 0.983 14 V HN 0.060 nan 8.190 nan 0.000 0.459 15 D N 5.115 125.567 120.400 0.087 0.000 2.619 15 D HA 0.151 4.791 4.640 0.000 0.000 0.224 15 D C 1.173 177.510 176.300 0.062 0.000 1.133 15 D CA 0.098 54.122 54.000 0.040 0.000 1.017 15 D CB 0.568 41.355 40.800 -0.022 0.000 1.077 15 D HN 0.359 nan 8.370 nan 0.000 0.503 16 V N 2.281 122.283 119.914 0.147 0.000 2.428 16 V HA -0.308 3.812 4.120 0.000 0.000 0.255 16 V C 1.810 177.968 176.094 0.106 0.000 1.080 16 V CA 1.846 64.280 62.300 0.223 0.000 1.083 16 V CB -0.368 31.552 31.823 0.163 0.000 0.665 16 V HN 0.566 nan 8.190 nan 0.000 0.461 17 D N -0.542 119.863 120.400 0.008 0.000 2.271 17 D HA -0.171 4.469 4.640 0.000 0.000 0.207 17 D C 2.160 178.376 176.300 -0.140 0.000 0.983 17 D CA 0.924 54.902 54.000 -0.036 0.000 0.878 17 D CB -0.044 40.737 40.800 -0.031 0.000 0.920 17 D HN 0.485 nan 8.370 nan 0.000 0.479 18 E N 0.265 120.257 120.200 -0.346 0.000 2.077 18 E HA -0.152 4.198 4.350 0.000 0.000 0.193 18 E C 1.015 177.248 176.600 -0.611 0.000 0.989 18 E CA 0.880 56.910 56.400 -0.617 0.000 0.800 18 E CB -0.168 28.887 29.700 -1.075 0.000 0.746 18 E HN 0.566 nan 8.360 nan 0.000 0.452 19 Y N 0.252 120.561 120.300 0.015 0.000 2.708 19 Y HA 0.269 4.819 4.550 -0.000 0.000 0.287 19 Y C 0.396 176.304 175.900 0.014 0.000 1.145 19 Y CA -0.814 57.293 58.100 0.013 0.000 1.249 19 Y CB 0.063 38.530 38.460 0.012 0.000 1.152 19 Y HN -0.226 nan 8.280 nan 0.000 0.532 20 D N 2.162 122.604 120.400 0.071 0.000 2.317 20 D HA -0.050 4.590 4.640 0.000 0.000 0.252 20 D C -0.058 176.272 176.300 0.050 0.000 1.174 20 D CA 0.017 54.057 54.000 0.066 0.000 0.866 20 D CB 0.960 41.784 40.800 0.040 0.000 1.127 20 D HN 0.126 nan 8.370 nan 0.000 0.467 21 E N 4.023 124.254 120.200 0.053 0.000 2.053 21 E HA 0.009 4.359 4.350 0.000 0.000 0.297 21 E C -0.439 176.181 176.600 0.033 0.000 1.173 21 E CA 0.150 56.573 56.400 0.038 0.000 1.219 21 E CB -0.685 29.037 29.700 0.035 0.000 1.103 21 E HN 0.435 nan 8.360 nan 0.000 0.476 22 N N 1.526 120.247 118.700 0.035 0.000 1.850 22 N HA -0.053 4.688 4.740 0.000 0.000 0.225 22 N C -0.387 175.159 175.510 0.059 0.000 1.455 22 N CA -0.190 52.886 53.050 0.043 0.000 0.689 22 N CB 0.318 38.829 38.487 0.039 0.000 1.034 22 N HN 0.180 nan 8.380 nan 0.000 0.581 23 K N 0.688 121.116 120.400 0.047 0.000 2.295 23 K HA 0.142 4.462 4.320 0.000 0.000 0.270 23 K C -0.468 176.191 176.600 0.099 0.000 1.011 23 K CA -0.297 56.026 56.287 0.061 0.000 0.953 23 K CB 0.668 33.178 32.500 0.016 0.000 0.956 23 K HN -0.173 nan 8.250 nan 0.000 0.477 24 F N 3.756 123.695 119.950 -0.018 0.000 2.429 24 F HA 0.268 4.795 4.527 0.000 0.000 0.348 24 F C -0.726 175.064 175.800 -0.016 0.000 1.109 24 F CA -0.093 57.898 58.000 -0.015 0.000 1.232 24 F CB 0.813 39.803 39.000 -0.016 0.000 1.157 24 F HN 0.095 nan 8.300 nan 0.000 0.564 25 V N 5.753 125.187 119.914 -0.799 0.000 2.668 25 V HA 0.228 4.348 4.120 0.000 0.000 0.304 25 V C -0.312 175.275 176.094 -0.844 0.000 1.071 25 V CA -1.195 60.773 62.300 -0.554 0.000 0.894 25 V CB 1.645 33.293 31.823 -0.291 0.000 1.008 25 V HN 0.703 nan 8.190 nan 0.000 0.425 36 G N -0.718 108.096 108.800 0.023 0.000 2.406 36 G HA2 0.372 4.332 3.960 0.000 0.000 0.680 36 G HA3 0.372 4.332 3.960 0.000 0.000 0.680 36 G C -3.394 171.518 174.900 0.020 0.000 1.338 36 G CA -0.152 44.964 45.100 0.027 0.000 0.941 36 G HN 0.357 nan 8.290 nan 0.000 0.633 37 P HA 0.273 nan 4.420 nan 0.000 0.274 37 P C -0.653 176.645 177.300 -0.003 0.000 1.260 37 P CA -0.352 62.751 63.100 0.005 0.000 0.793 37 P CB 0.549 32.240 31.700 -0.015 0.000 1.048 38 D N 0.848 121.246 120.400 -0.003 0.000 2.456 38 D HA 0.002 4.642 4.640 0.000 0.000 0.219 38 D C 0.960 177.253 176.300 -0.011 0.000 1.126 38 D CA -0.010 53.988 54.000 -0.005 0.000 0.890 38 D CB 0.145 40.945 40.800 -0.000 0.000 1.025 38 D HN 0.261 nan 8.370 nan 0.000 0.511 39 E N 2.301 122.492 120.200 -0.015 0.000 2.095 39 E HA -0.256 4.094 4.350 0.000 0.000 0.212 39 E C 1.757 178.348 176.600 -0.015 0.000 1.044 39 E CA 1.738 58.127 56.400 -0.020 0.000 0.857 39 E CB -0.096 29.593 29.700 -0.018 0.000 0.764 39 E HN 0.669 nan 8.360 nan 0.000 0.462 40 G N 0.905 109.699 108.800 -0.010 0.000 2.442 40 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 40 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 40 G C 1.408 176.304 174.900 -0.007 0.000 1.141 40 G CA 0.963 46.058 45.100 -0.008 0.000 0.763 40 G HN 0.312 nan 8.290 nan 0.000 0.554 41 E N -0.127 120.070 120.200 -0.005 0.000 2.077 41 E HA -0.105 4.245 4.350 0.000 0.000 0.193 41 E C 2.695 179.294 176.600 -0.002 0.000 0.989 41 E CA 1.130 57.529 56.400 -0.002 0.000 0.800 41 E CB -0.040 29.660 29.700 0.001 0.000 0.746 41 E HN 0.314 nan 8.360 nan 0.000 0.452 42 V N 1.533 121.443 119.914 -0.007 0.000 2.244 42 V HA -0.236 3.884 4.120 0.000 0.000 0.244 42 V C 2.152 178.241 176.094 -0.008 0.000 1.042 42 V CA 1.991 64.286 62.300 -0.008 0.000 1.006 42 V CB -0.515 31.294 31.823 -0.023 0.000 0.641 42 V HN 0.288 nan 8.190 nan 0.000 0.446 43 D N -0.255 120.137 120.400 -0.013 0.000 2.133 43 D HA -0.192 4.448 4.640 0.000 0.000 0.195 43 D C 2.407 178.701 176.300 -0.010 0.000 0.997 43 D CA 1.941 55.934 54.000 -0.013 0.000 0.840 43 D CB 0.037 40.829 40.800 -0.013 0.000 0.947 43 D HN 0.418 nan 8.370 nan 0.000 0.452 44 S N -0.358 115.337 115.700 -0.008 0.000 2.359 44 S HA -0.162 4.308 4.470 0.000 0.000 0.224 44 S C 2.310 176.906 174.600 -0.007 0.000 1.035 44 S CA 1.355 59.551 58.200 -0.006 0.000 1.018 44 S CB -0.323 62.874 63.200 -0.004 0.000 0.876 44 S HN 0.365 nan 8.310 nan 0.000 0.448 45 C N 0.968 120.266 119.300 -0.004 0.000 2.440 45 C HA 0.155 4.615 4.460 0.000 0.000 0.278 45 C C 2.527 177.510 174.990 -0.012 0.000 1.295 45 C CA 0.211 59.228 59.018 -0.003 0.000 1.738 45 C CB -1.565 26.181 27.740 0.009 0.000 1.987 45 C HN 0.560 nan 8.230 nan 0.000 0.492 46 L N 0.416 121.631 121.223 -0.012 0.000 1.961 46 L HA -0.169 4.171 4.340 0.000 0.000 0.210 46 L C 2.870 179.722 176.870 -0.029 0.000 1.072 46 L CA 1.625 56.451 54.840 -0.023 0.000 0.749 46 L CB -0.567 41.482 42.059 -0.016 0.000 0.889 46 L HN 0.251 nan 8.230 nan 0.000 0.432 47 R N -0.422 120.065 120.500 -0.021 0.000 2.185 47 R HA -0.218 4.122 4.340 0.000 0.000 0.247 47 R C 2.042 178.329 176.300 -0.022 0.000 1.159 47 R CA 1.311 57.399 56.100 -0.020 0.000 0.988 47 R CB -0.174 30.117 30.300 -0.014 0.000 0.871 47 R HN 0.533 nan 8.270 nan 0.000 0.458 48 Q N -1.191 118.596 119.800 -0.022 0.000 2.403 48 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 48 Q C 0.939 176.921 176.000 -0.030 0.000 0.932 48 Q CA 0.510 56.300 55.803 -0.021 0.000 0.945 48 Q CB 1.014 29.743 28.738 -0.016 0.000 1.045 48 Q HN 0.550 nan 8.270 nan 0.000 0.511 49 G N 1.728 110.503 108.800 -0.042 0.000 2.179 49 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 49 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 49 G C 0.000 174.857 174.900 -0.072 0.000 0.977 49 G CA -0.095 44.968 45.100 -0.062 0.000 0.641 49 G HN 0.274 nan 8.290 nan 0.000 0.533 50 N N 1.399 120.069 118.700 -0.051 0.000 2.868 50 N HA 0.309 5.049 4.740 0.000 0.000 0.252 50 N C 1.848 177.332 175.510 -0.044 0.000 1.130 50 N CA -0.196 52.830 53.050 -0.040 0.000 1.026 50 N CB 0.476 38.955 38.487 -0.014 0.000 1.335 50 N HN 0.210 nan 8.380 nan 0.000 0.516 51 M N -0.115 119.415 119.600 -0.116 0.000 2.059 51 M HA -0.096 4.384 4.480 0.000 0.000 0.259 51 M C 1.643 177.993 176.300 0.084 0.000 1.072 51 M CA 1.497 56.683 55.300 -0.190 0.000 1.117 51 M CB -1.431 30.753 32.600 -0.693 0.000 1.320 51 M HN 0.195 nan 8.290 nan 0.000 0.408 52 T N 0.966 115.600 114.554 0.132 0.000 3.052 52 T HA -0.009 4.341 4.350 0.000 0.000 0.270 52 T C 1.706 176.509 174.700 0.171 0.000 1.147 52 T CA 1.221 63.473 62.100 0.253 0.000 1.089 52 T CB -0.272 68.697 68.868 0.170 0.000 0.875 52 T HN 0.498 nan 8.240 nan 0.000 0.541 53 A N 0.706 123.593 122.820 0.111 0.000 1.973 53 A HA 0.598 4.918 4.320 0.000 0.000 0.210 53 A C 2.547 180.179 177.584 0.081 0.000 1.200 53 A CA 0.825 52.909 52.037 0.077 0.000 0.707 53 A CB -0.693 18.333 19.000 0.043 0.000 0.862 53 A HN 0.439 nan 8.150 nan 0.000 0.461 54 A N -0.147 122.727 122.820 0.091 0.000 1.972 54 A HA -0.015 4.305 4.320 0.000 0.000 0.219 54 A C 2.054 179.700 177.584 0.103 0.000 1.169 54 A CA 1.674 53.759 52.037 0.081 0.000 0.635 54 A CB -0.543 18.503 19.000 0.077 0.000 0.810 54 A HN 0.553 nan 8.150 nan 0.000 0.446 55 L N 0.249 121.582 121.223 0.183 0.000 1.976 55 L HA -0.228 4.112 4.340 0.000 0.000 0.209 55 L C 2.633 179.548 176.870 0.076 0.000 1.071 55 L CA 2.542 57.468 54.840 0.142 0.000 0.746 55 L CB -0.939 41.251 42.059 0.219 0.000 0.890 55 L HN 0.554 nan 8.230 nan 0.000 0.432 56 Q N -0.506 119.347 119.800 0.088 0.000 2.152 56 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 56 Q C 2.149 178.176 176.000 0.045 0.000 0.985 56 Q CA 1.672 57.513 55.803 0.063 0.000 0.863 56 Q CB -0.591 28.184 28.738 0.062 0.000 0.904 56 Q HN 0.678 nan 8.270 nan 0.000 0.422 57 A N 1.447 124.290 122.820 0.039 0.000 1.898 57 A HA -0.035 4.285 4.320 0.000 0.000 0.216 57 A C 2.367 179.956 177.584 0.008 0.000 1.181 57 A CA 1.546 53.597 52.037 0.023 0.000 0.620 57 A CB -0.652 18.359 19.000 0.019 0.000 0.819 57 A HN 0.399 nan 8.150 nan 0.000 0.442 58 A N -0.497 122.318 122.820 -0.008 0.000 1.929 58 A HA 0.193 4.513 4.320 0.000 0.000 0.216 58 A C 1.318 178.889 177.584 -0.023 0.000 1.176 58 A CA 0.632 52.636 52.037 -0.055 0.000 0.628 58 A CB -0.431 18.497 19.000 -0.121 0.000 0.816 58 A HN 0.411 nan 8.150 nan 0.000 0.444 59 L N 0.560 121.799 121.223 0.027 0.000 2.533 59 L HA 0.229 4.569 4.340 0.000 0.000 0.239 59 L C 0.180 177.099 176.870 0.081 0.000 1.376 59 L CA 0.048 54.949 54.840 0.102 0.000 1.240 59 L CB -0.528 41.585 42.059 0.091 0.000 1.487 59 L HN 0.295 nan 8.230 nan 0.000 0.419 60 K N 0.960 121.405 120.400 0.076 0.000 2.527 60 K HA 0.233 4.553 4.320 0.000 0.000 0.260 60 K C -0.318 176.316 176.600 0.057 0.000 0.937 60 K CA -0.817 55.502 56.287 0.054 0.000 0.826 60 K CB 1.432 33.952 32.500 0.034 0.000 1.359 60 K HN 0.106 nan 8.250 nan 0.000 0.434 61 N N 2.510 121.236 118.700 0.043 0.000 2.700 61 N HA -0.132 4.608 4.740 0.000 0.000 0.265 61 N C -2.450 173.092 175.510 0.053 0.000 0.975 61 N CA 0.721 53.793 53.050 0.037 0.000 0.800 61 N CB -0.829 37.675 38.487 0.027 0.000 0.908 61 N HN 0.527 nan 8.380 nan 0.000 0.551 62 P HA 0.098 nan 4.420 nan 0.000 0.268 62 P C -2.366 174.967 177.300 0.055 0.000 1.205 62 P CA -1.005 62.154 63.100 0.098 0.000 0.771 62 P CB 0.203 31.942 31.700 0.064 0.000 0.858 63 P HA 0.094 nan 4.420 nan 0.000 0.251 63 P C 1.032 178.343 177.300 0.020 0.000 1.624 63 P CA 0.100 63.224 63.100 0.039 0.000 0.907 63 P CB -0.766 30.964 31.700 0.049 0.000 1.867 64 I N 0.356 120.930 120.570 0.006 0.000 2.567 64 I HA -0.188 3.982 4.170 0.000 0.000 0.257 64 I C 1.244 177.358 176.117 -0.006 0.000 1.184 64 I CA 1.563 62.856 61.300 -0.011 0.000 1.451 64 I CB -0.108 37.881 38.000 -0.018 0.000 1.089 64 I HN 0.107 nan 8.210 nan 0.000 0.441 65 N N -0.807 117.893 118.700 0.000 0.000 2.159 65 N HA 0.091 4.831 4.740 0.000 0.000 0.217 65 N C 0.319 175.830 175.510 0.002 0.000 1.223 65 N CA 0.429 53.478 53.050 -0.001 0.000 0.896 65 N CB 0.143 38.629 38.487 -0.002 0.000 1.064 65 N HN 0.333 nan 8.380 nan 0.000 0.518 66 T N -0.994 113.563 114.554 0.006 0.000 2.926 66 T HA 0.152 4.502 4.350 0.000 0.000 0.307 66 T C 1.002 175.705 174.700 0.006 0.000 1.059 66 T CA -0.042 62.063 62.100 0.007 0.000 1.122 66 T CB 1.798 70.674 68.868 0.013 0.000 0.972 66 T HN -0.234 nan 8.240 nan 0.000 0.545 67 K N 0.770 121.173 120.400 0.005 0.000 2.374 67 K HA 0.189 4.509 4.320 0.000 0.000 0.196 67 K C 0.699 177.303 176.600 0.006 0.000 1.023 67 K CA -0.048 56.242 56.287 0.004 0.000 1.103 67 K CB 0.420 32.921 32.500 0.001 0.000 0.848 67 K HN 0.692 nan 8.250 nan 0.000 0.528 68 S N 0.377 116.082 115.700 0.008 0.000 2.489 68 S HA 0.209 4.679 4.470 0.000 0.000 0.291 68 S C 0.907 175.515 174.600 0.013 0.000 1.151 68 S CA -0.509 57.696 58.200 0.009 0.000 1.082 68 S CB 1.482 64.687 63.200 0.009 0.000 1.019 68 S HN 0.073 nan 8.310 nan 0.000 0.492 69 Q N 3.025 122.833 119.800 0.013 0.000 2.096 69 Q HA 0.008 4.348 4.340 0.000 0.000 0.197 69 Q C 2.406 178.417 176.000 0.018 0.000 0.964 69 Q CA 1.525 57.339 55.803 0.017 0.000 0.838 69 Q CB -0.770 27.978 28.738 0.016 0.000 0.906 69 Q HN 0.897 nan 8.270 nan 0.000 0.444 70 A N 0.830 123.658 122.820 0.014 0.000 1.884 70 A HA -0.214 4.106 4.320 0.000 0.000 0.219 70 A C 2.288 179.879 177.584 0.012 0.000 1.197 70 A CA 2.138 54.182 52.037 0.011 0.000 0.637 70 A CB -1.244 17.761 19.000 0.008 0.000 0.827 70 A HN 0.281 nan 8.150 nan 0.000 0.450 71 V N 0.041 119.963 119.914 0.013 0.000 2.287 71 V HA -0.318 3.802 4.120 0.000 0.000 0.248 71 V C 2.294 178.403 176.094 0.025 0.000 1.053 71 V CA 2.930 65.239 62.300 0.015 0.000 1.027 71 V CB -0.642 31.190 31.823 0.015 0.000 0.646 71 V HN 0.676 nan 8.190 nan 0.000 0.447 72 K N -0.246 120.174 120.400 0.032 0.000 2.002 72 K HA -0.167 4.153 4.320 0.000 0.000 0.209 72 K C 1.943 178.577 176.600 0.057 0.000 1.048 72 K CA 1.864 58.183 56.287 0.054 0.000 0.930 72 K CB -0.522 32.009 32.500 0.051 0.000 0.714 72 K HN 0.525 nan 8.250 nan 0.000 0.438 73 D N 0.549 120.972 120.400 0.038 0.000 2.158 73 D HA -0.210 4.430 4.640 0.000 0.000 0.197 73 D C 1.883 178.187 176.300 0.006 0.000 0.995 73 D CA 1.063 55.080 54.000 0.027 0.000 0.846 73 D CB -0.212 40.599 40.800 0.019 0.000 0.941 73 D HN 0.238 nan 8.370 nan 0.000 0.456 74 R N 1.063 121.565 120.500 0.003 0.000 2.082 74 R HA -0.162 4.178 4.340 0.000 0.000 0.234 74 R C 2.207 178.487 176.300 -0.034 0.000 1.136 74 R CA 1.925 58.017 56.100 -0.013 0.000 0.935 74 R CB -0.312 29.984 30.300 -0.006 0.000 0.842 74 R HN 0.109 nan 8.270 nan 0.000 0.430 75 A N 0.336 123.144 122.820 -0.019 0.000 1.902 75 A HA -0.064 4.256 4.320 0.000 0.000 0.217 75 A C 2.468 179.945 177.584 -0.178 0.000 1.181 75 A CA 1.729 53.730 52.037 -0.059 0.000 0.623 75 A CB -1.451 17.571 19.000 0.036 0.000 0.818 75 A HN 0.646 nan 8.150 nan 0.000 0.443 76 G N -0.466 108.286 108.800 -0.080 0.000 2.469 76 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 76 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 76 G C 1.827 176.603 174.900 -0.206 0.000 1.150 76 G CA 1.478 46.498 45.100 -0.135 0.000 0.763 76 G HN 0.514 nan 8.290 nan 0.000 0.561 77 S N 0.628 116.253 115.700 -0.125 0.000 2.368 77 S HA -0.046 4.424 4.470 0.000 0.000 0.225 77 S C 2.276 176.789 174.600 -0.146 0.000 1.030 77 S CA 1.023 59.156 58.200 -0.112 0.000 0.999 77 S CB -0.237 62.924 63.200 -0.066 0.000 0.844 77 S HN 0.419 nan 8.310 nan 0.000 0.459 78 I N 1.382 121.857 120.570 -0.159 0.000 2.208 78 I HA -0.167 4.003 4.170 0.000 0.000 0.245 78 I C 2.153 178.141 176.117 -0.215 0.000 1.097 78 I CA 1.049 62.256 61.300 -0.155 0.000 1.363 78 I CB -0.628 37.289 38.000 -0.139 0.000 1.051 78 I HN 0.167 nan 8.210 nan 0.000 0.413 79 V N 0.598 120.295 119.914 -0.361 0.000 2.379 79 V HA -0.231 3.889 4.120 0.000 0.000 0.245 79 V C 2.368 178.234 176.094 -0.380 0.000 1.044 79 V CA 1.402 63.428 62.300 -0.457 0.000 1.036 79 V CB -0.576 30.709 31.823 -0.895 0.000 0.664 79 V HN 0.348 nan 8.190 nan 0.000 0.453 80 L N 0.764 121.790 121.223 -0.330 0.000 2.046 80 L HA -0.173 4.167 4.340 0.000 0.000 0.208 80 L C 2.424 179.182 176.870 -0.188 0.000 1.077 80 L CA 2.227 56.908 54.840 -0.266 0.000 0.747 80 L CB -0.824 41.125 42.059 -0.183 0.000 0.896 80 L HN 0.282 nan 8.230 nan 0.000 0.432 81 K N -1.113 119.204 120.400 -0.139 0.000 2.103 81 K HA -0.158 4.162 4.320 0.000 0.000 0.207 81 K C 1.763 178.340 176.600 -0.037 0.000 1.048 81 K CA 1.910 58.153 56.287 -0.074 0.000 0.930 81 K CB -0.064 32.397 32.500 -0.064 0.000 0.716 81 K HN 0.350 nan 8.250 nan 0.000 0.444 82 V N 1.456 121.334 119.914 -0.060 0.000 2.323 82 V HA -0.215 3.906 4.120 0.000 0.000 0.244 82 V C 2.302 178.492 176.094 0.159 0.000 1.041 82 V CA 1.425 63.759 62.300 0.057 0.000 1.025 82 V CB -0.442 31.404 31.823 0.039 0.000 0.656 82 V HN 0.287 nan 8.190 nan 0.000 0.451 83 L N -0.545 120.568 121.223 -0.184 0.000 2.013 83 L HA -0.245 4.095 4.340 0.000 0.000 0.212 83 L C 2.486 179.437 176.870 0.135 0.000 1.073 83 L CA 1.549 56.128 54.840 -0.436 0.000 0.753 83 L CB -0.713 40.712 42.059 -1.057 0.000 0.890 83 L HN 0.249 nan 8.230 nan 0.000 0.432 84 I N -0.225 120.378 120.570 0.054 0.000 2.226 84 I HA -0.255 3.915 4.170 0.000 0.000 0.245 84 I C 2.532 178.771 176.117 0.203 0.000 1.100 84 I CA 1.342 62.720 61.300 0.131 0.000 1.374 84 I CB -0.555 37.472 38.000 0.046 0.000 1.057 84 I HN 0.082 nan 8.210 nan 0.000 0.413 85 S N -0.239 115.573 115.700 0.187 0.000 2.528 85 S HA -0.064 4.406 4.470 0.000 0.000 0.244 85 S C 0.667 175.360 174.600 0.156 0.000 0.982 85 S CA 0.374 58.654 58.200 0.135 0.000 0.953 85 S CB -0.595 62.648 63.200 0.071 0.000 0.754 85 S HN 0.138 nan 8.310 nan 0.000 0.529 86 F N 1.733 121.783 119.950 0.167 0.000 2.378 86 F HA 0.409 4.936 4.527 0.000 0.000 0.319 86 F C 0.491 176.356 175.800 0.108 0.000 1.155 86 F CA -0.587 57.521 58.000 0.179 0.000 1.157 86 F CB 0.615 39.823 39.000 0.346 0.000 1.252 86 F HN -0.250 nan 8.300 nan 0.000 0.550 87 K N 1.198 121.724 120.400 0.210 0.000 2.206 87 K HA 0.585 4.905 4.320 0.000 0.000 0.264 87 K C 0.559 177.218 176.600 0.098 0.000 0.967 87 K CA -0.188 56.164 56.287 0.109 0.000 0.844 87 K CB 1.145 33.664 32.500 0.031 0.000 1.099 87 K HN 0.566 nan 8.250 nan 0.000 0.441 88 A N 3.142 125.995 122.820 0.056 0.000 1.906 88 A HA -0.351 3.969 4.320 0.000 0.000 0.236 88 A C 1.283 178.849 177.584 -0.030 0.000 1.793 88 A CA 2.431 54.469 52.037 0.002 0.000 0.813 88 A CB -0.903 18.099 19.000 0.004 0.000 0.841 88 A HN 0.873 nan 8.150 nan 0.000 0.491 89 N N 0.280 118.972 118.700 -0.014 0.000 2.635 89 N HA -0.081 4.659 4.740 0.000 0.000 0.191 89 N C 0.167 175.671 175.510 -0.010 0.000 1.155 89 N CA 1.351 54.388 53.050 -0.022 0.000 0.927 89 N CB -0.363 38.116 38.487 -0.012 0.000 0.976 89 N HN 0.582 nan 8.380 nan 0.000 0.448 90 D N -0.236 120.181 120.400 0.028 0.000 2.369 90 D HA 0.228 4.868 4.640 0.000 0.000 0.211 90 D C 1.815 178.201 176.300 0.142 0.000 1.077 90 D CA -0.119 53.939 54.000 0.097 0.000 0.842 90 D CB 0.494 41.363 40.800 0.116 0.000 0.947 90 D HN 0.202 nan 8.370 nan 0.000 0.509 91 I N 0.287 120.800 120.570 -0.094 0.000 2.206 91 I HA -0.139 4.031 4.170 0.000 0.000 0.239 91 I C 2.357 178.245 176.117 -0.382 0.000 1.078 91 I CA 0.776 61.771 61.300 -0.509 0.000 1.367 91 I CB -0.195 37.225 38.000 -0.967 0.000 1.078 91 I HN 0.013 nan 8.210 nan 0.000 0.413 92 E N 1.913 121.961 120.200 -0.254 0.000 2.065 92 E HA -0.350 4.000 4.350 0.000 0.000 0.201 92 E C 2.224 178.768 176.600 -0.094 0.000 1.016 92 E CA 2.047 58.350 56.400 -0.162 0.000 0.818 92 E CB -0.067 29.570 29.700 -0.105 0.000 0.749 92 E HN 0.281 nan 8.360 nan 0.000 0.453 93 K N -0.114 120.257 120.400 -0.048 0.000 2.044 93 K HA -0.226 4.095 4.320 0.000 0.000 0.210 93 K C 2.057 178.670 176.600 0.023 0.000 1.049 93 K CA 1.437 57.724 56.287 -0.001 0.000 0.927 93 K CB -0.251 32.264 32.500 0.024 0.000 0.713 93 K HN 0.213 nan 8.250 nan 0.000 0.443 94 A N 0.526 123.372 122.820 0.043 0.000 1.858 94 A HA -0.139 4.181 4.320 0.000 0.000 0.216 94 A C 2.253 179.860 177.584 0.039 0.000 1.190 94 A CA 1.915 54.009 52.037 0.095 0.000 0.617 94 A CB -0.822 18.268 19.000 0.151 0.000 0.827 94 A HN 0.177 nan 8.150 nan 0.000 0.443 95 V N 0.174 120.064 119.914 -0.039 0.000 2.332 95 V HA -0.330 3.790 4.120 0.000 0.000 0.248 95 V C 2.421 178.519 176.094 0.007 0.000 1.055 95 V CA 2.213 64.509 62.300 -0.005 0.000 1.038 95 V CB -1.084 30.703 31.823 -0.061 0.000 0.651 95 V HN 0.650 nan 8.190 nan 0.000 0.450 96 Q N 0.331 120.126 119.800 -0.007 0.000 2.541 96 Q HA -0.085 4.255 4.340 0.000 0.000 0.215 96 Q C 2.021 178.030 176.000 0.016 0.000 0.977 96 Q CA 1.233 57.036 55.803 0.001 0.000 0.934 96 Q CB -0.139 28.595 28.738 -0.006 0.000 0.988 96 Q HN 0.802 nan 8.270 nan 0.000 0.521 97 S N -0.933 114.785 115.700 0.029 0.000 2.577 97 S HA 0.202 4.672 4.470 0.000 0.000 0.219 97 S C 0.386 175.009 174.600 0.039 0.000 0.962 97 S CA -0.407 57.815 58.200 0.037 0.000 0.921 97 S CB 0.200 63.431 63.200 0.051 0.000 0.789 97 S HN 0.108 nan 8.310 nan 0.000 0.497 98 L N 2.579 123.824 121.223 0.037 0.000 2.334 98 L HA 0.522 4.862 4.340 0.000 0.000 0.272 98 L C -0.205 176.681 176.870 0.026 0.000 1.020 98 L CA -1.092 53.771 54.840 0.037 0.000 0.812 98 L CB 1.127 43.213 42.059 0.046 0.000 1.264 98 L HN 0.300 nan 8.230 nan 0.000 0.439 99 D N 1.286 121.701 120.400 0.023 0.000 2.312 99 D HA 0.096 4.736 4.640 0.000 0.000 0.248 99 D C 0.424 176.732 176.300 0.014 0.000 1.086 99 D CA -0.596 53.414 54.000 0.016 0.000 0.948 99 D CB 1.116 41.925 40.800 0.015 0.000 1.162 99 D HN 0.231 nan 8.370 nan 0.000 0.446 100 K N 0.855 121.261 120.400 0.009 0.000 2.173 100 K HA -0.161 4.159 4.320 0.000 0.000 0.207 100 K C 1.383 177.985 176.600 0.004 0.000 1.046 100 K CA 0.972 57.262 56.287 0.006 0.000 0.929 100 K CB -0.468 32.034 32.500 0.002 0.000 0.720 100 K HN 0.465 nan 8.250 nan 0.000 0.453 101 N N 0.375 119.077 118.700 0.004 0.000 2.188 101 N HA -0.096 4.644 4.740 0.000 0.000 0.184 101 N C 1.910 177.422 175.510 0.003 0.000 1.018 101 N CA 1.359 54.409 53.050 -0.000 0.000 0.858 101 N CB -0.410 38.078 38.487 0.001 0.000 0.989 101 N HN 0.372 nan 8.380 nan 0.000 0.426 102 G N 0.903 109.712 108.800 0.014 0.000 2.414 102 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 102 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 102 G C 1.685 176.601 174.900 0.027 0.000 1.188 102 G CA 0.749 45.865 45.100 0.026 0.000 0.783 102 G HN 0.185 nan 8.290 nan 0.000 0.537 103 V N 1.352 121.280 119.914 0.024 0.000 2.490 103 V HA -0.156 3.964 4.120 0.000 0.000 0.250 103 V C 2.524 178.625 176.094 0.012 0.000 1.061 103 V CA 2.088 64.403 62.300 0.024 0.000 1.064 103 V CB -0.426 31.407 31.823 0.017 0.000 0.670 103 V HN 0.234 nan 8.190 nan 0.000 0.461 104 D N -0.070 120.329 120.400 -0.002 0.000 2.084 104 D HA -0.141 4.499 4.640 0.000 0.000 0.194 104 D C 1.966 178.243 176.300 -0.038 0.000 0.990 104 D CA 1.148 55.138 54.000 -0.017 0.000 0.826 104 D CB -0.398 40.387 40.800 -0.025 0.000 0.971 104 D HN 0.320 nan 8.370 nan 0.000 0.453 105 L N 0.615 121.808 121.223 -0.050 0.000 2.042 105 L HA -0.132 4.208 4.340 0.000 0.000 0.210 105 L C 2.143 178.959 176.870 -0.089 0.000 1.076 105 L CA 1.247 56.018 54.840 -0.114 0.000 0.749 105 L CB -0.763 41.255 42.059 -0.069 0.000 0.893 105 L HN 0.049 nan 8.230 nan 0.000 0.432 106 L N -0.849 120.385 121.223 0.018 0.000 1.956 106 L HA -0.284 4.056 4.340 0.000 0.000 0.216 106 L C 2.521 179.412 176.870 0.035 0.000 1.073 106 L CA 2.590 57.468 54.840 0.062 0.000 0.762 106 L CB -0.873 41.224 42.059 0.064 0.000 0.889 106 L HN 0.423 nan 8.230 nan 0.000 0.433 107 M N -0.212 119.407 119.600 0.032 0.000 2.116 107 M HA -0.293 4.187 4.480 0.000 0.000 0.255 107 M C 2.128 178.515 176.300 0.146 0.000 1.075 107 M CA 1.920 57.268 55.300 0.079 0.000 1.087 107 M CB -0.537 32.109 32.600 0.077 0.000 1.340 107 M HN 0.273 nan 8.290 nan 0.000 0.402 108 K N -1.805 118.604 120.400 0.014 0.000 2.097 108 K HA -0.182 4.138 4.320 0.000 0.000 0.206 108 K C 2.037 178.610 176.600 -0.045 0.000 1.049 108 K CA 1.800 58.057 56.287 -0.050 0.000 0.933 108 K CB -0.390 31.973 32.500 -0.228 0.000 0.717 108 K HN 0.488 nan 8.250 nan 0.000 0.442 109 Y N 0.786 121.074 120.300 -0.021 0.000 2.286 109 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 109 Y C 2.203 178.007 175.900 -0.160 0.000 1.124 109 Y CA 0.290 58.336 58.100 -0.089 0.000 1.178 109 Y CB 0.037 38.412 38.460 -0.142 0.000 1.010 109 Y HN -0.039 nan 8.280 nan 0.000 0.536 110 I N -1.056 119.485 120.570 -0.048 0.000 2.226 110 I HA -0.359 3.811 4.170 0.000 0.000 0.245 110 I C 1.668 177.498 176.117 -0.477 0.000 1.100 110 I CA 1.593 62.698 61.300 -0.326 0.000 1.374 110 I CB -0.454 37.357 38.000 -0.316 0.000 1.057 110 I HN 0.252 nan 8.210 nan 0.000 0.413 111 Y N 0.767 120.990 120.300 -0.129 0.000 2.293 111 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 111 Y C 2.634 178.564 175.900 0.050 0.000 1.137 111 Y CA 1.298 59.423 58.100 0.041 0.000 1.202 111 Y CB -0.208 38.324 38.460 0.119 0.000 0.990 111 Y HN -0.001 nan 8.280 nan 0.000 0.537 112 K N -0.001 120.485 120.400 0.143 0.000 2.057 112 K HA -0.132 4.188 4.320 0.000 0.000 0.207 112 K C 2.312 178.946 176.600 0.058 0.000 1.049 112 K CA 1.257 57.615 56.287 0.119 0.000 0.931 112 K CB -0.711 31.878 32.500 0.149 0.000 0.714 112 K HN 0.437 nan 8.250 nan 0.000 0.440 113 G N -0.075 108.693 108.800 -0.053 0.000 2.448 113 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 113 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 113 G C 1.360 176.248 174.900 -0.020 0.000 1.127 113 G CA 0.295 45.329 45.100 -0.109 0.000 0.766 113 G HN 0.287 nan 8.290 nan 0.000 0.552 114 F N 0.481 120.429 119.950 -0.004 0.000 2.604 114 F HA 0.068 4.595 4.527 0.000 0.000 0.298 114 F C 2.374 178.181 175.800 0.012 0.000 1.131 114 F CA 0.372 58.364 58.000 -0.013 0.000 1.457 114 F CB 0.314 39.290 39.000 -0.040 0.000 1.095 114 F HN 0.244 nan 8.300 nan 0.000 0.574 115 E N -0.835 119.486 120.200 0.201 0.000 2.479 115 E HA 0.050 4.400 4.350 0.000 0.000 0.193 115 E C 0.151 176.802 176.600 0.086 0.000 1.049 115 E CA 0.027 56.505 56.400 0.129 0.000 0.870 115 E CB 0.323 30.090 29.700 0.112 0.000 0.944 115 E HN -0.008 nan 8.360 nan 0.000 0.492 116 S N 2.300 118.050 115.700 0.083 0.000 2.235 116 S HA 0.197 4.667 4.470 0.000 0.000 0.152 116 S C -2.336 172.298 174.600 0.056 0.000 1.649 116 S CA -0.945 57.287 58.200 0.052 0.000 1.277 116 S CB 0.787 64.004 63.200 0.030 0.000 1.299 116 S HN 0.142 nan 8.310 nan 0.000 0.388 117 P HA 0.414 nan 4.420 nan 0.000 0.274 117 P C 0.392 177.718 177.300 0.043 0.000 1.246 117 P CA -0.113 63.026 63.100 0.066 0.000 0.795 117 P CB 1.717 33.456 31.700 0.065 0.000 1.006 118 S N -0.769 114.957 115.700 0.043 0.000 4.476 118 S HA 0.154 4.624 4.470 0.000 0.000 0.193 118 S C -0.642 173.977 174.600 0.033 0.000 1.131 118 S CA 0.021 58.240 58.200 0.032 0.000 1.198 118 S CB -0.053 63.161 63.200 0.025 0.000 1.566 118 S HN 0.545 nan 8.310 nan 0.000 0.507 122 S N 2.505 118.277 115.700 0.119 0.000 2.345 122 S HA 0.268 4.738 4.470 0.000 0.000 0.220 122 S C 2.299 177.004 174.600 0.176 0.000 1.031 122 S CA 1.443 59.752 58.200 0.182 0.000 0.996 122 S CB -0.827 62.451 63.200 0.130 0.000 0.882 122 S HN 0.963 nan 8.310 nan 0.000 0.445 123 A N 0.652 123.543 122.820 0.117 0.000 1.948 123 A HA -0.113 4.207 4.320 0.000 0.000 0.220 123 A C 2.337 179.997 177.584 0.127 0.000 1.177 123 A CA 1.926 54.023 52.037 0.101 0.000 0.636 123 A CB -0.883 18.160 19.000 0.072 0.000 0.815 123 A HN 0.393 nan 8.150 nan 0.000 0.449 124 V N -0.686 119.320 119.914 0.153 0.000 2.500 124 V HA -0.011 4.109 4.120 0.000 0.000 0.243 124 V C 2.216 178.503 176.094 0.323 0.000 1.039 124 V CA 1.364 63.790 62.300 0.210 0.000 1.053 124 V CB -0.246 31.716 31.823 0.231 0.000 0.695 124 V HN 0.556 nan 8.190 nan 0.000 0.463 125 L N -0.365 121.006 121.223 0.246 0.000 2.187 125 L HA -0.164 4.176 4.340 0.000 0.000 0.213 125 L C 2.310 179.325 176.870 0.243 0.000 1.100 125 L CA 1.557 56.492 54.840 0.159 0.000 0.765 125 L CB -0.231 41.771 42.059 -0.095 0.000 0.904 125 L HN 0.367 nan 8.230 nan 0.000 0.437 126 L N -1.154 120.253 121.223 0.308 0.000 2.291 126 L HA -0.151 4.189 4.340 0.000 0.000 0.214 126 L C 2.528 179.528 176.870 0.216 0.000 1.120 126 L CA 0.473 55.497 54.840 0.306 0.000 0.799 126 L CB -0.215 41.961 42.059 0.195 0.000 0.925 126 L HN 0.308 nan 8.230 nan 0.000 0.446 127 Q N -1.394 118.502 119.800 0.161 0.000 2.212 127 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 127 Q C 1.942 177.919 176.000 -0.038 0.000 0.950 127 Q CA 1.235 57.058 55.803 0.032 0.000 0.863 127 Q CB -0.195 28.520 28.738 -0.039 0.000 0.944 127 Q HN 0.522 nan 8.270 nan 0.000 0.465 128 W N 0.438 121.731 121.300 -0.012 0.000 2.409 128 W HA -0.119 4.541 4.660 -0.000 0.000 0.299 128 W C 2.401 178.893 176.519 -0.044 0.000 1.203 128 W CA 1.117 58.419 57.345 -0.072 0.000 1.298 128 W CB -0.529 28.849 29.460 -0.136 0.000 1.127 128 W HN 0.360 nan 8.180 nan 0.000 0.528 129 H N 0.803 119.966 119.070 0.155 0.000 2.319 129 H HA -0.200 4.356 4.556 0.000 0.000 0.299 129 H C 1.974 177.348 175.328 0.076 0.000 1.092 129 H CA 2.248 58.353 56.048 0.094 0.000 1.302 129 H CB -0.386 29.455 29.762 0.132 0.000 1.373 129 H HN 0.278 nan 8.280 nan 0.000 0.497 130 E N 0.442 120.776 120.200 0.225 0.000 2.033 130 E HA -0.230 4.120 4.350 0.000 0.000 0.199 130 E C 2.179 178.790 176.600 0.018 0.000 1.011 130 E CA 1.763 58.239 56.400 0.126 0.000 0.815 130 E CB 0.089 29.832 29.700 0.071 0.000 0.755 130 E HN 0.182 nan 8.360 nan 0.000 0.451 131 K N 0.343 120.718 120.400 -0.042 0.000 2.057 131 K HA -0.053 4.267 4.320 0.000 0.000 0.207 131 K C 1.871 178.436 176.600 -0.059 0.000 1.049 131 K CA 1.347 57.583 56.287 -0.086 0.000 0.931 131 K CB -0.548 31.833 32.500 -0.199 0.000 0.714 131 K HN 0.305 nan 8.250 nan 0.000 0.440 132 A N 0.576 123.372 122.820 -0.041 0.000 1.902 132 A HA -0.151 4.169 4.320 0.000 0.000 0.217 132 A C 2.079 179.620 177.584 -0.071 0.000 1.181 132 A CA 1.442 53.458 52.037 -0.035 0.000 0.623 132 A CB -0.677 18.308 19.000 -0.025 0.000 0.818 132 A HN 0.252 nan 8.150 nan 0.000 0.443 133 L N -0.268 120.882 121.223 -0.123 0.000 2.083 133 L HA -0.073 4.267 4.340 0.000 0.000 0.209 133 L C 2.617 179.473 176.870 -0.023 0.000 1.083 133 L CA 2.069 56.858 54.840 -0.085 0.000 0.752 133 L CB -0.749 41.276 42.059 -0.056 0.000 0.899 133 L HN 0.353 nan 8.230 nan 0.000 0.433 134 A N -0.982 121.827 122.820 -0.018 0.000 1.930 134 A HA 0.033 4.353 4.320 0.000 0.000 0.217 134 A C 2.360 179.937 177.584 -0.011 0.000 1.175 134 A CA 1.556 53.588 52.037 -0.009 0.000 0.627 134 A CB -0.842 18.150 19.000 -0.013 0.000 0.815 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 A N -0.689 122.121 122.820 -0.017 0.000 1.844 135 A HA 0.308 4.628 4.320 0.000 0.000 0.212 135 A C 2.342 179.922 177.584 -0.007 0.000 1.221 135 A CA 1.441 53.472 52.037 -0.011 0.000 0.607 135 A CB -1.310 17.684 19.000 -0.010 0.000 0.878 135 A HN 0.718 nan 8.150 nan 0.000 0.451 136 G N -1.103 107.692 108.800 -0.009 0.000 2.650 136 G HA2 0.408 4.368 3.960 0.000 0.000 0.214 136 G HA3 0.408 4.368 3.960 0.000 0.000 0.214 136 G C 1.026 175.924 174.900 -0.004 0.000 1.136 136 G CA 0.766 45.862 45.100 -0.006 0.000 0.789 136 G HN 1.690 nan 8.290 nan 0.000 0.536 137 G N -1.190 107.608 108.800 -0.003 0.000 2.880 137 G HA2 -0.144 3.816 3.960 0.000 0.000 0.617 137 G HA3 -0.144 3.816 3.960 0.000 0.000 0.617 137 G C 0.895 175.803 174.900 0.014 0.000 1.493 137 G CA -0.091 45.012 45.100 0.006 0.000 0.916 137 G HN 0.913 nan 8.290 nan 0.000 0.553 138 V N 1.459 121.390 119.914 0.027 0.000 2.982 138 V HA 0.057 4.177 4.120 0.000 0.000 0.265 138 V C 2.603 178.712 176.094 0.026 0.000 1.122 138 V CA 3.198 65.523 62.300 0.042 0.000 1.143 138 V CB -0.864 30.987 31.823 0.047 0.000 0.726 138 V HN 1.763 nan 8.190 nan 0.000 0.507 139 G N -0.218 108.590 108.800 0.012 0.000 2.422 139 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 139 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 139 G C 1.741 176.638 174.900 -0.004 0.000 1.140 139 G CA 1.024 46.125 45.100 0.002 0.000 0.775 139 G HN 0.733 nan 8.290 nan 0.000 0.545 140 S N 0.353 116.054 115.700 0.001 0.000 2.447 140 S HA 0.044 4.514 4.470 0.000 0.000 0.233 140 S C 2.195 176.795 174.600 0.001 0.000 1.006 140 S CA 0.736 58.935 58.200 -0.002 0.000 0.957 140 S CB -0.209 62.990 63.200 -0.001 0.000 0.773 140 S HN 0.376 nan 8.310 nan 0.000 0.507 141 I N 0.878 121.458 120.570 0.017 0.000 2.339 141 I HA -0.038 4.132 4.170 0.000 0.000 0.245 141 I C 2.394 178.471 176.117 -0.066 0.000 1.096 141 I CA 0.509 61.813 61.300 0.007 0.000 1.408 141 I CB -0.427 37.635 38.000 0.103 0.000 1.092 141 I HN 0.166 nan 8.210 nan 0.000 0.423 142 V N 1.196 121.090 119.914 -0.034 0.000 2.324 142 V HA -0.304 3.816 4.120 0.000 0.000 0.250 142 V C 2.508 178.566 176.094 -0.060 0.000 1.060 142 V CA 1.947 64.220 62.300 -0.045 0.000 1.042 142 V CB -0.720 31.089 31.823 -0.024 0.000 0.650 142 V HN 0.370 nan 8.190 nan 0.000 0.450 143 R N -0.840 119.629 120.500 -0.052 0.000 2.237 143 R HA -0.061 4.279 4.340 0.000 0.000 0.219 143 R C 2.012 178.265 176.300 -0.078 0.000 1.080 143 R CA 0.823 56.891 56.100 -0.054 0.000 0.995 143 R CB -0.179 30.096 30.300 -0.040 0.000 0.875 143 R HN 0.443 nan 8.270 nan 0.000 0.462 144 V N 0.918 120.764 119.914 -0.113 0.000 2.407 144 V HA -0.179 3.941 4.120 0.000 0.000 0.245 144 V C 2.143 178.143 176.094 -0.157 0.000 1.041 144 V CA 1.413 63.618 62.300 -0.159 0.000 1.040 144 V CB -0.295 31.350 31.823 -0.297 0.000 0.671 144 V HN 0.278 nan 8.190 nan 0.000 0.455 145 L N 0.777 121.906 121.223 -0.157 0.000 2.093 145 L HA -0.111 4.229 4.340 0.000 0.000 0.208 145 L C 2.518 179.340 176.870 -0.079 0.000 1.085 145 L CA 1.977 56.744 54.840 -0.121 0.000 0.755 145 L CB -1.190 40.805 42.059 -0.107 0.000 0.904 145 L HN 0.532 nan 8.230 nan 0.000 0.435 146 T N -2.371 112.143 114.554 -0.068 0.000 3.129 146 T HA 0.318 4.668 4.350 0.000 0.000 0.251 146 T C 0.862 175.538 174.700 -0.040 0.000 1.117 146 T CA 0.131 62.201 62.100 -0.050 0.000 1.034 146 T CB -0.204 68.639 68.868 -0.043 0.000 0.968 146 T HN 0.212 nan 8.240 nan 0.000 0.526 147 A N 1.758 124.550 122.820 -0.047 0.000 2.511 147 A HA 0.458 4.778 4.320 0.000 0.000 0.242 147 A C 1.348 178.920 177.584 -0.021 0.000 1.069 147 A CA -0.567 51.447 52.037 -0.038 0.000 0.763 147 A CB 0.377 19.344 19.000 -0.056 0.000 1.001 147 A HN 0.233 nan 8.150 nan 0.000 0.498 148 R N 0.926 121.424 120.500 -0.005 0.000 2.195 148 R HA 0.109 4.449 4.340 0.000 0.000 0.197 148 R C -0.446 175.859 176.300 0.008 0.000 0.990 148 R CA 0.757 56.868 56.100 0.017 0.000 1.048 148 R CB -0.185 30.144 30.300 0.048 0.000 0.997 148 R HN 0.618 nan 8.270 nan 0.000 0.502 149 K N 0.790 121.186 120.400 -0.005 0.000 2.389 149 K HA 0.300 4.620 4.320 0.000 0.000 0.261 149 K C -0.724 175.858 176.600 -0.030 0.000 1.014 149 K CA -0.079 56.201 56.287 -0.012 0.000 0.920 149 K CB 2.122 34.616 32.500 -0.011 0.000 1.149 149 K HN -0.194 nan 8.250 nan 0.000 0.444 150 T N 1.166 115.700 114.554 -0.033 0.000 2.906 150 T HA 0.496 4.846 4.350 0.000 0.000 0.295 150 T C -0.153 174.514 174.700 -0.055 0.000 1.061 150 T CA -0.832 61.233 62.100 -0.059 0.000 1.000 150 T CB 0.790 69.622 68.868 -0.060 0.000 1.103 150 T HN 0.261 nan 8.240 nan 0.000 0.486 151 V N 0.000 119.851 119.914 -0.105 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 151 V CB 0.000 31.689 31.823 -0.224 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556