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 3d5b_1_N DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.616 176.600 0.027 0.000 0.988 25 K CA 0.000 56.295 56.287 0.013 0.000 0.838 25 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 26 T N 1.699 116.269 114.554 0.028 0.000 2.934 26 T HA -0.143 4.207 4.350 0.000 0.000 0.321 26 T C 0.050 174.791 174.700 0.068 0.000 1.080 26 T CA 0.336 62.468 62.100 0.053 0.000 1.132 26 T CB -0.068 68.823 68.868 0.039 0.000 1.039 26 T HN 0.365 nan 8.240 nan 0.000 0.543 27 Y N 2.719 123.012 120.300 -0.011 0.000 2.811 27 Y HA 0.192 4.742 4.550 0.000 0.000 0.334 27 Y C -0.143 175.740 175.900 -0.028 0.000 1.247 27 Y CA -0.235 57.855 58.100 -0.015 0.000 1.526 27 Y CB 0.251 38.704 38.460 -0.011 0.000 1.284 27 Y HN 0.325 nan 8.280 nan 0.000 0.586 28 V N 9.668 129.109 119.914 -0.788 0.000 2.257 28 V HA 0.244 4.364 4.120 0.000 0.000 0.269 28 V C -1.850 173.652 176.094 -0.986 0.000 1.040 28 V CA -1.697 60.205 62.300 -0.664 0.000 0.813 28 V CB 0.254 31.874 31.823 -0.338 0.000 1.065 28 V HN 0.738 nan 8.190 nan 0.000 0.457 29 P HA 0.268 nan 4.420 nan 0.000 0.270 29 P C -0.406 176.754 177.300 -0.234 0.000 1.227 29 P CA -0.030 62.791 63.100 -0.465 0.000 0.788 29 P CB 1.572 33.196 31.700 -0.127 0.000 0.926 30 K N -0.475 119.878 120.400 -0.079 0.000 2.047 30 K HA 0.243 4.563 4.320 0.000 0.000 0.244 30 K C -0.059 176.532 176.600 -0.015 0.000 1.048 30 K CA -0.852 55.404 56.287 -0.052 0.000 0.871 30 K CB 0.543 33.024 32.500 -0.031 0.000 1.445 30 K HN 0.339 nan 8.250 nan 0.000 0.514 31 Q N 1.658 121.454 119.800 -0.006 0.000 2.247 31 Q HA 0.105 4.445 4.340 0.000 0.000 0.288 31 Q C -0.560 175.456 176.000 0.026 0.000 1.079 31 Q CA 0.383 56.191 55.803 0.008 0.000 0.932 31 Q CB 0.376 29.120 28.738 0.010 0.000 1.133 31 Q HN 0.220 nan 8.270 nan 0.000 0.377 32 V N 2.317 122.251 119.914 0.032 0.000 2.628 32 V HA 0.185 4.305 4.120 0.000 0.000 0.306 32 V C 0.067 176.195 176.094 0.056 0.000 1.045 32 V CA -0.955 61.373 62.300 0.046 0.000 0.905 32 V CB 2.140 33.993 31.823 0.050 0.000 0.997 32 V HN 0.641 nan 8.190 nan 0.000 0.436 33 E N 6.003 126.239 120.200 0.060 0.000 2.360 33 E HA 0.258 4.608 4.350 0.000 0.000 0.269 33 E C -2.265 174.382 176.600 0.078 0.000 1.022 33 E CA -1.604 54.836 56.400 0.067 0.000 0.887 33 E CB 0.726 30.465 29.700 0.066 0.000 0.990 33 E HN 0.436 nan 8.360 nan 0.000 0.426 34 P HA -0.030 nan 4.420 nan 0.000 0.259 34 P C -0.784 176.525 177.300 0.015 0.000 1.211 34 P CA 0.273 63.380 63.100 0.011 0.000 0.810 34 P CB 0.170 31.666 31.700 -0.340 0.000 0.815 35 R N 4.282 124.832 120.500 0.083 0.000 2.248 35 R HA 0.153 4.493 4.340 0.000 0.000 0.337 35 R C -0.453 175.935 176.300 0.147 0.000 1.106 35 R CA -0.542 55.647 56.100 0.150 0.000 0.959 35 R CB 0.065 30.453 30.300 0.147 0.000 1.075 35 R HN 0.314 nan 8.270 nan 0.000 0.480 36 W N 3.411 124.753 121.300 0.071 0.000 2.093 36 W HA 0.306 4.966 4.660 0.000 0.000 0.352 36 W C -0.112 176.433 176.519 0.045 0.000 1.294 36 W CA -0.093 57.299 57.345 0.078 0.000 1.290 36 W CB 0.644 30.102 29.460 -0.004 0.000 1.149 36 W HN 0.115 nan 8.180 nan 0.000 0.606 37 V N 3.319 123.392 119.914 0.266 0.000 2.888 37 V HA 0.357 4.477 4.120 0.000 0.000 0.309 37 V C -1.104 175.040 176.094 0.083 0.000 1.114 37 V CA -1.204 61.171 62.300 0.124 0.000 0.940 37 V CB 2.044 33.899 31.823 0.052 0.000 1.021 37 V HN 0.328 nan 8.190 nan 0.000 0.426 38 L N 5.399 126.641 121.223 0.032 0.000 2.316 38 L HA 0.637 4.977 4.340 0.000 0.000 0.280 38 L C -0.864 176.010 176.870 0.007 0.000 1.006 38 L CA -0.011 54.829 54.840 -0.000 0.000 0.836 38 L CB 0.947 42.984 42.059 -0.036 0.000 1.221 38 L HN 0.599 nan 8.230 nan 0.000 0.418 39 I N 3.244 123.819 120.570 0.008 0.000 2.530 39 I HA 0.258 4.428 4.170 0.000 0.000 0.297 39 I C 0.119 176.244 176.117 0.012 0.000 1.011 39 I CA -0.691 60.610 61.300 0.003 0.000 1.107 39 I CB 2.303 40.294 38.000 -0.014 0.000 1.285 39 I HN 0.485 nan 8.210 nan 0.000 0.436 40 D N 3.601 124.009 120.400 0.013 0.000 2.325 40 D HA 0.512 5.152 4.640 0.000 0.000 0.262 40 D C 0.341 176.650 176.300 0.015 0.000 1.263 40 D CA 0.262 54.274 54.000 0.020 0.000 1.020 40 D CB 1.135 41.946 40.800 0.018 0.000 1.117 40 D HN 0.631 nan 8.370 nan 0.000 0.545 41 A N -0.570 122.262 122.820 0.019 0.000 2.577 41 A HA 0.107 4.427 4.320 0.000 0.000 0.195 41 A C -0.185 177.410 177.584 0.019 0.000 1.407 41 A CA 0.179 52.226 52.037 0.017 0.000 1.056 41 A CB -0.955 18.057 19.000 0.019 0.000 1.165 41 A HN 0.550 nan 8.150 nan 0.000 0.472 42 E N 0.128 120.340 120.200 0.020 0.000 2.384 42 E HA 0.419 4.769 4.350 0.000 0.000 0.266 42 E C 0.961 177.570 176.600 0.016 0.000 1.012 42 E CA 0.197 56.608 56.400 0.020 0.000 0.901 42 E CB 0.398 30.110 29.700 0.020 0.000 0.967 42 E HN 1.338 nan 8.360 nan 0.000 0.435 43 G N 3.233 112.043 108.800 0.016 0.000 2.337 43 G HA2 -0.293 3.667 3.960 0.000 0.000 0.290 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.290 43 G C -0.314 174.593 174.900 0.012 0.000 1.003 43 G CA 0.470 45.578 45.100 0.014 0.000 0.825 43 G HN 0.438 nan 8.290 nan 0.000 0.509 44 K N 0.835 121.243 120.400 0.013 0.000 2.185 44 K HA 0.406 4.726 4.320 0.000 0.000 0.269 44 K C 0.455 177.062 176.600 0.013 0.000 0.987 44 K CA -0.400 55.893 56.287 0.010 0.000 0.865 44 K CB 1.229 33.734 32.500 0.008 0.000 1.090 44 K HN 0.112 nan 8.250 nan 0.000 0.450 45 T N 3.969 118.529 114.554 0.010 0.000 2.793 45 T HA -0.027 4.323 4.350 0.000 0.000 0.289 45 T C 1.783 176.492 174.700 0.015 0.000 0.956 45 T CA -0.263 61.844 62.100 0.012 0.000 1.177 45 T CB 0.276 69.148 68.868 0.008 0.000 0.897 45 T HN 0.477 nan 8.240 nan 0.000 0.533 46 L N 4.935 126.172 121.223 0.024 0.000 2.040 46 L HA -0.211 4.129 4.340 0.000 0.000 0.228 46 L C 2.397 179.282 176.870 0.025 0.000 1.092 46 L CA 2.754 57.613 54.840 0.032 0.000 0.805 46 L CB -1.145 40.943 42.059 0.049 0.000 0.905 46 L HN 0.778 nan 8.230 nan 0.000 0.443 47 G N -1.342 107.470 108.800 0.020 0.000 2.484 47 G HA2 -0.237 3.724 3.960 0.000 0.000 0.215 47 G HA3 -0.237 3.724 3.960 0.000 0.000 0.215 47 G C 1.504 176.406 174.900 0.003 0.000 1.219 47 G CA 0.714 45.821 45.100 0.012 0.000 0.791 47 G HN 0.361 nan 8.290 nan 0.000 0.550 48 R N 0.074 120.574 120.500 0.000 0.000 2.154 48 R HA -0.110 4.230 4.340 0.000 0.000 0.248 48 R C 2.406 178.700 176.300 -0.010 0.000 1.155 48 R CA 1.212 57.309 56.100 -0.006 0.000 0.979 48 R CB -1.212 29.085 30.300 -0.004 0.000 0.869 48 R HN 0.472 nan 8.270 nan 0.000 0.452 49 L N 0.545 121.765 121.223 -0.006 0.000 1.993 49 L HA 0.048 4.388 4.340 0.000 0.000 0.206 49 L C 2.349 179.209 176.870 -0.017 0.000 1.074 49 L CA 2.143 56.977 54.840 -0.011 0.000 0.746 49 L CB -1.058 40.998 42.059 -0.004 0.000 0.896 49 L HN 0.128 nan 8.230 nan 0.000 0.435 50 A N -1.103 121.713 122.820 -0.007 0.000 1.958 50 A HA -0.281 4.039 4.320 0.000 0.000 0.221 50 A C 2.248 179.821 177.584 -0.017 0.000 1.178 50 A CA 2.594 54.626 52.037 -0.007 0.000 0.642 50 A CB -1.494 17.515 19.000 0.015 0.000 0.816 50 A HN 0.608 nan 8.150 nan 0.000 0.453 51 T N -0.190 114.354 114.554 -0.017 0.000 2.580 51 T HA -0.190 4.160 4.350 0.000 0.000 0.265 51 T C 2.072 176.747 174.700 -0.042 0.000 1.063 51 T CA 1.710 63.794 62.100 -0.026 0.000 1.170 51 T CB -0.219 68.634 68.868 -0.025 0.000 0.863 51 T HN 0.387 nan 8.240 nan 0.000 0.418 52 K N 0.684 121.056 120.400 -0.046 0.000 2.044 52 K HA -0.037 4.283 4.320 0.000 0.000 0.210 52 K C 2.303 178.856 176.600 -0.078 0.000 1.049 52 K CA 1.221 57.469 56.287 -0.065 0.000 0.927 52 K CB -0.787 31.676 32.500 -0.062 0.000 0.713 52 K HN 0.433 nan 8.250 nan 0.000 0.443 53 I N 0.753 121.284 120.570 -0.065 0.000 2.185 53 I HA -0.339 3.831 4.170 0.000 0.000 0.246 53 I C 2.451 178.524 176.117 -0.073 0.000 1.088 53 I CA 1.499 62.755 61.300 -0.073 0.000 1.347 53 I CB -0.473 37.489 38.000 -0.064 0.000 1.041 53 I HN 0.112 nan 8.210 nan 0.000 0.415 54 A N 0.479 123.266 122.820 -0.055 0.000 1.854 54 A HA -0.167 4.153 4.320 0.000 0.000 0.214 54 A C 2.384 179.931 177.584 -0.063 0.000 1.192 54 A CA 2.239 54.248 52.037 -0.046 0.000 0.611 54 A CB -1.135 17.848 19.000 -0.028 0.000 0.832 54 A HN 0.369 nan 8.150 nan 0.000 0.442 55 T N 0.449 114.959 114.554 -0.074 0.000 2.624 55 T HA -0.192 4.158 4.350 0.000 0.000 0.268 55 T C 1.607 176.262 174.700 -0.074 0.000 1.041 55 T CA 1.951 63.996 62.100 -0.092 0.000 1.159 55 T CB -0.351 68.466 68.868 -0.086 0.000 0.863 55 T HN 0.205 nan 8.240 nan 0.000 0.434 56 L N 0.321 121.485 121.223 -0.098 0.000 2.418 56 L HA 0.170 4.510 4.340 0.000 0.000 0.218 56 L C 2.131 178.984 176.870 -0.027 0.000 1.125 56 L CA 0.564 55.325 54.840 -0.132 0.000 0.835 56 L CB -0.828 41.022 42.059 -0.349 0.000 0.953 56 L HN 0.183 nan 8.230 nan 0.000 0.454 57 L N 0.493 121.685 121.223 -0.052 0.000 1.990 57 L HA -0.160 4.180 4.340 0.000 0.000 0.213 57 L C 1.538 178.406 176.870 -0.003 0.000 1.072 57 L CA 1.486 56.291 54.840 -0.059 0.000 0.755 57 L CB -0.716 41.302 42.059 -0.069 0.000 0.889 57 L HN 0.409 nan 8.230 nan 0.000 0.432 58 R N -1.213 119.312 120.500 0.041 0.000 2.560 58 R HA 0.363 4.703 4.340 0.000 0.000 0.270 58 R C 0.904 177.337 176.300 0.221 0.000 1.074 58 R CA 0.144 56.348 56.100 0.174 0.000 1.140 58 R CB -0.206 30.197 30.300 0.172 0.000 1.073 58 R HN 0.160 nan 8.270 nan 0.000 0.527 59 G N 1.014 110.098 108.800 0.474 0.000 3.318 59 G HA2 -0.127 3.833 3.960 0.000 0.000 0.230 59 G HA3 -0.127 3.833 3.960 0.000 0.000 0.230 59 G C 0.734 175.758 174.900 0.207 0.000 1.317 59 G CA -0.261 45.045 45.100 0.343 0.000 1.197 59 G HN 0.773 nan 8.290 nan 0.000 0.514 60 K N 0.594 120.849 120.400 -0.243 0.000 2.283 60 K HA -0.130 4.190 4.320 0.000 0.000 0.202 60 K C 2.126 178.585 176.600 -0.235 0.000 1.048 60 K CA 1.162 57.046 56.287 -0.671 0.000 0.948 60 K CB -0.034 32.030 32.500 -0.727 0.000 0.742 60 K HN 0.673 nan 8.250 nan 0.000 0.458 61 H N -1.357 117.638 119.070 -0.125 0.000 2.525 61 H HA 0.072 4.628 4.556 0.000 0.000 0.275 61 H C 0.306 175.634 175.328 -0.000 0.000 0.984 61 H CA -0.014 55.996 56.048 -0.063 0.000 1.264 61 H CB -0.108 29.627 29.762 -0.044 0.000 1.432 61 H HN -0.059 nan 8.280 nan 0.000 0.549 62 R N 3.022 123.194 120.500 -0.547 0.000 2.234 62 R HA 0.115 4.455 4.340 0.000 0.000 0.324 62 R C -1.576 174.696 176.300 -0.047 0.000 1.054 62 R CA -1.812 54.108 56.100 -0.300 0.000 0.912 62 R CB 0.828 30.937 30.300 -0.318 0.000 1.030 62 R HN 0.095 nan 8.270 nan 0.000 0.455 63 P HA -0.135 nan 4.420 nan 0.000 0.222 63 P C -0.552 176.795 177.300 0.078 0.000 1.142 63 P CA 1.102 64.222 63.100 0.032 0.000 0.788 63 P CB 0.235 31.936 31.700 0.001 0.000 0.767 64 D N -1.169 119.277 120.400 0.077 0.000 2.538 64 D HA 0.004 4.644 4.640 0.000 0.000 0.234 64 D C 0.388 176.793 176.300 0.175 0.000 1.191 64 D CA -0.302 53.771 54.000 0.122 0.000 0.828 64 D CB -0.829 40.027 40.800 0.093 0.000 0.981 64 D HN 0.311 nan 8.370 nan 0.000 0.490 65 W N 1.397 122.700 121.300 0.005 0.000 2.148 65 W HA 0.182 4.842 4.660 0.000 0.000 0.347 65 W C -0.880 175.649 176.519 0.017 0.000 1.288 65 W CA 0.459 57.802 57.345 -0.004 0.000 1.252 65 W CB 0.712 30.164 29.460 -0.013 0.000 1.156 65 W HN -0.137 nan 8.180 nan 0.000 0.580 66 T N 6.216 119.979 114.554 -1.317 0.000 3.842 66 T HA 0.072 4.422 4.350 0.000 0.000 0.336 66 T C -1.582 172.280 174.700 -1.397 0.000 0.900 66 T CA -0.712 60.738 62.100 -1.084 0.000 1.022 66 T CB 1.794 70.364 68.868 -0.497 0.000 1.068 66 T HN 0.278 nan 8.240 nan 0.000 0.464 67 P HA -0.138 nan 4.420 nan 0.000 0.217 67 P C 1.384 178.495 177.300 -0.314 0.000 1.150 67 P CA 1.203 63.995 63.100 -0.513 0.000 0.832 67 P CB 0.299 31.953 31.700 -0.077 0.000 0.787 68 N N 0.553 119.087 118.700 -0.275 0.000 2.043 68 N HA -0.149 4.591 4.740 0.000 0.000 0.193 68 N C 1.816 177.224 175.510 -0.171 0.000 1.037 68 N CA 1.704 54.648 53.050 -0.177 0.000 0.851 68 N CB -1.260 37.134 38.487 -0.155 0.000 1.027 68 N HN -0.042 nan 8.380 nan 0.000 0.422 69 V N -0.334 119.448 119.914 -0.220 0.000 2.379 69 V HA 0.235 4.355 4.120 0.000 0.000 0.245 69 V C 0.378 176.391 176.094 -0.137 0.000 1.044 69 V CA 1.441 63.643 62.300 -0.163 0.000 1.036 69 V CB -1.462 30.261 31.823 -0.167 0.000 0.664 69 V HN 0.671 nan 8.190 nan 0.000 0.453 70 A N 0.702 123.411 122.820 -0.184 0.000 1.940 70 A HA -0.099 4.221 4.320 0.000 0.000 0.245 70 A C -0.077 177.469 177.584 -0.064 0.000 1.356 70 A CA 0.992 52.968 52.037 -0.101 0.000 0.699 70 A CB -1.980 16.987 19.000 -0.054 0.000 1.180 70 A HN 1.545 nan 8.150 nan 0.000 0.272 71 M N 0.635 120.210 119.600 -0.042 0.000 3.200 71 M HA 0.576 5.056 4.480 0.000 0.000 0.335 71 M C 0.448 176.782 176.300 0.058 0.000 1.446 71 M CA -0.502 54.800 55.300 0.002 0.000 0.691 71 M CB -0.083 32.513 32.600 -0.007 0.000 1.409 71 M HN 1.439 nan 8.290 nan 0.000 0.488 72 G N -0.165 108.660 108.800 0.041 0.000 2.634 72 G HA2 0.442 4.402 3.960 0.000 0.000 0.255 72 G HA3 0.442 4.402 3.960 0.000 0.000 0.255 72 G C -0.838 174.056 174.900 -0.010 0.000 1.205 72 G CA -0.486 44.649 45.100 0.059 0.000 0.884 72 G HN 0.448 nan 8.290 nan 0.000 0.549 73 D N -0.234 120.196 120.400 0.050 0.000 2.308 73 D HA 0.199 4.840 4.640 0.000 0.000 0.251 73 D C -0.131 176.105 176.300 -0.107 0.000 1.127 73 D CA 0.028 54.054 54.000 0.044 0.000 0.876 73 D CB 0.856 41.732 40.800 0.127 0.000 1.176 73 D HN 0.071 nan 8.370 nan 0.000 0.446 74 F N 1.593 121.309 119.950 -0.390 0.000 2.502 74 F HA 0.052 4.579 4.527 0.000 0.000 0.361 74 F C 0.580 176.244 175.800 -0.227 0.000 1.157 74 F CA -0.178 57.502 58.000 -0.533 0.000 1.096 74 F CB -0.035 38.092 39.000 -1.455 0.000 1.141 74 F HN -0.055 nan 8.300 nan 0.000 0.579 75 V N 5.327 125.198 119.914 -0.072 0.000 2.432 75 V HA 0.358 4.478 4.120 0.000 0.000 0.275 75 V C -0.079 176.018 176.094 0.004 0.000 1.043 75 V CA -0.626 61.660 62.300 -0.024 0.000 0.925 75 V CB 1.502 33.273 31.823 -0.085 0.000 0.985 75 V HN 0.334 nan 8.190 nan 0.000 0.466 76 V N 6.080 126.029 119.914 0.059 0.000 2.444 76 V HA 0.468 4.588 4.120 0.000 0.000 0.294 76 V C -0.206 175.898 176.094 0.016 0.000 1.022 76 V CA -0.563 61.770 62.300 0.055 0.000 0.850 76 V CB 1.958 33.881 31.823 0.166 0.000 0.992 76 V HN 0.588 nan 8.190 nan 0.000 0.426 77 V N 5.751 125.641 119.914 -0.040 0.000 2.547 77 V HA 0.706 4.826 4.120 0.000 0.000 0.299 77 V C -0.086 176.028 176.094 0.033 0.000 1.040 77 V CA -0.472 61.816 62.300 -0.020 0.000 0.913 77 V CB 2.018 33.807 31.823 -0.057 0.000 0.992 77 V HN 0.767 nan 8.190 nan 0.000 0.449 78 V N 0.909 120.866 119.914 0.071 0.000 3.074 78 V HA 0.655 4.775 4.120 0.000 0.000 0.314 78 V C -0.137 176.002 176.094 0.076 0.000 1.117 78 V CA -1.099 61.272 62.300 0.119 0.000 1.014 78 V CB 1.520 33.427 31.823 0.140 0.000 1.057 78 V HN 0.945 nan 8.190 nan 0.000 0.438 79 N N 0.211 118.960 118.700 0.082 0.000 2.771 79 N HA -0.169 4.571 4.740 0.000 0.000 0.249 79 N C 1.009 176.547 175.510 0.047 0.000 1.069 79 N CA 0.449 53.534 53.050 0.058 0.000 0.688 79 N CB -0.778 37.736 38.487 0.046 0.000 0.928 79 N HN 1.200 nan 8.380 nan 0.000 0.551 80 A N 1.254 124.104 122.820 0.051 0.000 1.845 80 A HA -0.235 4.085 4.320 0.000 0.000 0.215 80 A C 1.990 179.596 177.584 0.036 0.000 1.195 80 A CA 2.124 54.183 52.037 0.037 0.000 0.616 80 A CB -0.342 18.680 19.000 0.037 0.000 0.832 80 A HN 0.648 nan 8.150 nan 0.000 0.443 81 D N 0.072 120.495 120.400 0.039 0.000 2.203 81 D HA -0.221 4.419 4.640 0.000 0.000 0.199 81 D C 1.462 177.779 176.300 0.028 0.000 0.997 81 D CA 1.477 55.496 54.000 0.032 0.000 0.863 81 D CB -0.500 40.318 40.800 0.030 0.000 0.928 81 D HN 0.294 nan 8.370 nan 0.000 0.458 82 K N 0.244 120.662 120.400 0.029 0.000 2.211 82 K HA 0.003 4.323 4.320 0.000 0.000 0.204 82 K C 0.924 177.539 176.600 0.024 0.000 1.047 82 K CA -0.038 56.265 56.287 0.026 0.000 0.935 82 K CB -0.418 32.098 32.500 0.026 0.000 0.728 82 K HN 0.381 nan 8.250 nan 0.000 0.452 83 I N 2.746 123.332 120.570 0.026 0.000 2.996 83 I HA -0.204 3.966 4.170 0.000 0.000 0.311 83 I C 0.967 177.100 176.117 0.026 0.000 1.219 83 I CA 0.574 61.889 61.300 0.027 0.000 1.452 83 I CB 0.155 38.174 38.000 0.032 0.000 1.319 83 I HN -0.030 nan 8.210 nan 0.000 0.564 84 R N 4.873 125.387 120.500 0.023 0.000 2.500 84 R HA 0.729 5.069 4.340 0.000 0.000 0.277 84 R C -0.794 175.520 176.300 0.024 0.000 1.026 84 R CA -0.706 55.406 56.100 0.021 0.000 1.058 84 R CB 2.058 32.368 30.300 0.016 0.000 1.078 84 R HN 0.453 nan 8.270 nan 0.000 0.509 85 V N 0.830 120.759 119.914 0.024 0.000 3.048 85 V HA 0.392 4.512 4.120 0.000 0.000 0.303 85 V C -0.519 175.587 176.094 0.019 0.000 1.214 85 V CA -0.503 61.813 62.300 0.025 0.000 0.984 85 V CB 2.589 34.434 31.823 0.036 0.000 1.054 85 V HN 1.016 nan 8.190 nan 0.000 0.430 86 T N 2.182 116.746 114.554 0.016 0.000 2.927 86 T HA 0.818 5.168 4.350 0.000 0.000 0.281 86 T C 0.757 175.463 174.700 0.010 0.000 0.998 86 T CA 0.526 62.632 62.100 0.011 0.000 1.019 86 T CB 1.261 70.134 68.868 0.007 0.000 1.061 86 T HN 2.455 nan 8.240 nan 0.000 0.518 87 G N 2.040 110.845 108.800 0.008 0.000 2.574 87 G HA2 -0.277 3.683 3.960 0.000 0.000 0.282 87 G HA3 -0.277 3.683 3.960 0.000 0.000 0.282 87 G C 0.806 175.712 174.900 0.009 0.000 1.257 87 G CA 0.362 45.466 45.100 0.006 0.000 0.956 87 G HN 0.807 nan 8.290 nan 0.000 0.560 88 K N 0.482 120.886 120.400 0.007 0.000 2.002 88 K HA -0.082 4.238 4.320 0.000 0.000 0.209 88 K C 2.436 179.045 176.600 0.015 0.000 1.048 88 K CA 1.798 58.091 56.287 0.009 0.000 0.930 88 K CB -0.542 31.962 32.500 0.007 0.000 0.714 88 K HN 0.569 nan 8.250 nan 0.000 0.438 89 K N 0.084 120.493 120.400 0.015 0.000 2.946 89 K HA -0.275 4.045 4.320 0.000 0.000 0.256 89 K C 2.007 178.630 176.600 0.040 0.000 0.721 89 K CA 2.346 58.648 56.287 0.025 0.000 1.156 89 K CB -1.776 30.740 32.500 0.027 0.000 1.047 89 K HN 0.085 nan 8.250 nan 0.000 0.650 90 L N 1.351 122.597 121.223 0.038 0.000 2.064 90 L HA -0.230 4.110 4.340 0.000 0.000 0.216 90 L C 2.319 179.212 176.870 0.037 0.000 1.077 90 L CA 2.317 57.181 54.840 0.040 0.000 0.766 90 L CB -0.536 41.539 42.059 0.028 0.000 0.890 90 L HN 0.428 nan 8.230 nan 0.000 0.435 91 E N -1.955 118.262 120.200 0.028 0.000 2.307 91 E HA -0.082 4.268 4.350 0.000 0.000 0.195 91 E C 2.051 178.666 176.600 0.024 0.000 0.975 91 E CA 0.004 56.418 56.400 0.023 0.000 0.878 91 E CB 0.022 29.732 29.700 0.016 0.000 0.845 91 E HN 0.429 nan 8.360 nan 0.000 0.488 92 Q N 1.715 121.529 119.800 0.022 0.000 2.013 92 Q HA -0.044 4.296 4.340 0.000 0.000 0.195 92 Q C 0.567 176.577 176.000 0.018 0.000 0.974 92 Q CA 0.726 56.538 55.803 0.015 0.000 0.826 92 Q CB -0.014 28.728 28.738 0.006 0.000 0.895 92 Q HN -0.130 nan 8.270 nan 0.000 0.448 93 K N 1.136 121.550 120.400 0.023 0.000 2.548 93 K HA -0.095 4.225 4.320 0.000 0.000 0.277 93 K C -0.993 175.637 176.600 0.049 0.000 1.001 93 K CA 0.540 56.834 56.287 0.012 0.000 1.102 93 K CB -0.185 32.352 32.500 0.062 0.000 0.848 93 K HN 0.118 nan 8.250 nan 0.000 0.487 94 I N 4.849 125.404 120.570 -0.026 0.000 2.582 94 I HA 0.298 4.468 4.170 0.000 0.000 0.292 94 I C -1.039 175.049 176.117 -0.049 0.000 1.066 94 I CA -0.708 60.617 61.300 0.042 0.000 1.053 94 I CB 1.523 39.533 38.000 0.017 0.000 1.241 94 I HN 0.361 nan 8.210 nan 0.000 0.421 95 Y N 2.240 122.521 120.300 -0.031 0.000 2.420 95 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 95 Y C 0.307 176.188 175.900 -0.032 0.000 1.094 95 Y CA -0.852 57.216 58.100 -0.053 0.000 1.126 95 Y CB 2.101 40.501 38.460 -0.100 0.000 1.217 95 Y HN 0.452 nan 8.280 nan 0.000 0.462 96 T N 4.453 119.064 114.554 0.095 0.000 2.770 96 T HA 0.479 4.829 4.350 0.000 0.000 0.283 96 T C -0.298 174.462 174.700 0.101 0.000 0.988 96 T CA -0.952 61.196 62.100 0.080 0.000 0.957 96 T CB 0.474 69.369 68.868 0.044 0.000 0.930 96 T HN 0.268 nan 8.240 nan 0.000 0.443 97 R N 2.893 123.462 120.500 0.114 0.000 2.415 97 R HA 0.203 4.543 4.340 0.000 0.000 0.292 97 R C -1.594 174.797 176.300 0.151 0.000 1.295 97 R CA -0.649 55.521 56.100 0.117 0.000 1.137 97 R CB 0.933 31.282 30.300 0.083 0.000 1.135 97 R HN 0.717 nan 8.270 nan 0.000 0.560 98 Y N 2.420 122.747 120.300 0.045 0.000 2.434 98 Y HA 0.191 4.741 4.550 0.000 0.000 0.341 98 Y C 0.312 176.248 175.900 0.060 0.000 0.965 98 Y CA -0.532 57.596 58.100 0.047 0.000 1.205 98 Y CB 0.791 39.271 38.460 0.034 0.000 1.121 98 Y HN 0.513 nan 8.280 nan 0.000 0.507 99 S N 2.524 118.006 115.700 -0.364 0.000 2.614 99 S HA 0.288 4.758 4.470 0.000 0.000 0.265 99 S C 1.297 175.505 174.600 -0.653 0.000 1.303 99 S CA -0.313 57.713 58.200 -0.290 0.000 1.000 99 S CB 1.365 64.525 63.200 -0.066 0.000 0.935 99 S HN 0.991 nan 8.310 nan 0.000 0.551 100 G N -0.162 108.464 108.800 -0.291 0.000 2.807 100 G HA2 0.109 4.069 3.960 0.000 0.000 0.207 100 G HA3 0.109 4.069 3.960 0.000 0.000 0.207 100 G C -0.264 174.408 174.900 -0.382 0.000 1.151 100 G CA 0.186 45.099 45.100 -0.313 0.000 0.800 100 G HN 0.640 nan 8.290 nan 0.000 0.523 101 Y N -0.126 119.994 120.300 -0.299 0.000 2.403 101 Y HA 0.405 4.955 4.550 0.000 0.000 0.323 101 Y C -1.923 173.905 175.900 -0.120 0.000 1.226 101 Y CA -2.658 55.349 58.100 -0.156 0.000 1.235 101 Y CB 1.223 39.611 38.460 -0.120 0.000 1.248 101 Y HN -0.122 nan 8.280 nan 0.000 0.489 102 P HA 0.138 nan 4.420 nan 0.000 0.265 102 P C 0.361 177.721 177.300 0.099 0.000 1.222 102 P CA 0.877 64.042 63.100 0.109 0.000 0.767 102 P CB 0.261 32.017 31.700 0.093 0.000 0.801 103 G N 2.981 111.851 108.800 0.117 0.000 2.147 103 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 103 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 103 G C 0.785 175.727 174.900 0.070 0.000 1.005 103 G CA -0.118 45.039 45.100 0.096 0.000 0.713 103 G HN 0.789 nan 8.290 nan 0.000 0.515 104 G N 0.082 108.904 108.800 0.037 0.000 3.440 104 G HA2 0.475 4.435 3.960 0.000 0.000 0.263 104 G HA3 0.475 4.435 3.960 0.000 0.000 0.263 104 G C 1.195 176.100 174.900 0.008 0.000 1.236 104 G CA 0.407 45.482 45.100 -0.041 0.000 0.927 104 G HN 1.210 nan 8.290 nan 0.000 0.530 105 L N -1.385 119.938 121.223 0.166 0.000 2.693 105 L HA 0.357 4.697 4.340 0.000 0.000 0.242 105 L C 1.131 178.081 176.870 0.134 0.000 1.157 105 L CA -0.620 54.373 54.840 0.254 0.000 0.929 105 L CB -0.700 41.499 42.059 0.235 0.000 1.103 105 L HN 0.001 nan 8.230 nan 0.000 0.430 106 K N 2.908 123.356 120.400 0.080 0.000 2.419 106 K HA -0.163 4.157 4.320 0.000 0.000 0.258 106 K C -0.102 176.538 176.600 0.066 0.000 1.089 106 K CA 0.997 57.317 56.287 0.054 0.000 1.180 106 K CB 0.176 32.694 32.500 0.030 0.000 0.778 106 K HN 0.721 nan 8.250 nan 0.000 0.492 107 K N 4.502 124.936 120.400 0.058 0.000 2.318 107 K HA 0.551 4.871 4.320 0.000 0.000 0.249 107 K C -0.695 175.938 176.600 0.056 0.000 0.942 107 K CA -0.947 55.380 56.287 0.066 0.000 0.808 107 K CB 1.464 34.001 32.500 0.062 0.000 1.189 107 K HN 0.350 nan 8.250 nan 0.000 0.428 108 I N 2.656 123.271 120.570 0.076 0.000 2.498 108 I HA 0.336 4.506 4.170 0.000 0.000 0.290 108 I C -2.283 173.895 176.117 0.102 0.000 1.032 108 I CA -2.705 58.625 61.300 0.051 0.000 1.073 108 I CB 2.409 40.406 38.000 -0.005 0.000 1.251 108 I HN 0.575 nan 8.210 nan 0.000 0.426 109 P HA 0.080 nan 4.420 nan 0.000 0.273 109 P C 0.778 178.134 177.300 0.094 0.000 1.250 109 P CA -0.316 62.840 63.100 0.092 0.000 0.793 109 P CB 1.587 33.313 31.700 0.044 0.000 1.011 110 L N 0.667 121.971 121.223 0.136 0.000 1.976 110 L HA -0.218 4.122 4.340 0.000 0.000 0.209 110 L C 2.523 179.401 176.870 0.014 0.000 1.071 110 L CA 1.839 56.753 54.840 0.125 0.000 0.746 110 L CB -0.603 41.551 42.059 0.159 0.000 0.890 110 L HN 0.381 nan 8.230 nan 0.000 0.432 111 E N -0.221 119.990 120.200 0.018 0.000 2.068 111 E HA -0.323 4.027 4.350 0.000 0.000 0.207 111 E C 2.167 178.746 176.600 -0.036 0.000 1.032 111 E CA 1.784 58.181 56.400 -0.005 0.000 0.839 111 E CB -0.146 29.554 29.700 0.001 0.000 0.758 111 E HN 0.317 nan 8.360 nan 0.000 0.457 112 K N 0.033 120.406 120.400 -0.044 0.000 2.077 112 K HA -0.212 4.108 4.320 0.000 0.000 0.213 112 K C 2.136 178.660 176.600 -0.127 0.000 1.051 112 K CA 1.377 57.619 56.287 -0.075 0.000 0.929 112 K CB -0.264 32.195 32.500 -0.068 0.000 0.715 112 K HN 0.237 nan 8.250 nan 0.000 0.451 113 M N 0.531 120.038 119.600 -0.155 0.000 2.080 113 M HA -0.153 4.327 4.480 0.000 0.000 0.260 113 M C 2.345 178.570 176.300 -0.126 0.000 1.068 113 M CA 1.426 56.606 55.300 -0.200 0.000 1.109 113 M CB -0.933 31.487 32.600 -0.301 0.000 1.342 113 M HN 0.118 nan 8.290 nan 0.000 0.405 114 L N -0.489 120.688 121.223 -0.077 0.000 2.261 114 L HA -0.176 4.164 4.340 0.000 0.000 0.216 114 L C 2.639 179.484 176.870 -0.041 0.000 1.114 114 L CA 0.866 55.684 54.840 -0.036 0.000 0.777 114 L CB -0.921 41.129 42.059 -0.015 0.000 0.910 114 L HN 0.271 nan 8.230 nan 0.000 0.440 115 A N -0.616 122.165 122.820 -0.066 0.000 1.850 115 A HA -0.107 4.213 4.320 0.000 0.000 0.212 115 A C 2.250 179.781 177.584 -0.090 0.000 1.208 115 A CA 1.635 53.634 52.037 -0.063 0.000 0.609 115 A CB -0.687 18.276 19.000 -0.062 0.000 0.860 115 A HN 0.328 nan 8.150 nan 0.000 0.448 116 T N 0.452 114.903 114.554 -0.171 0.000 2.645 116 T HA -0.100 4.250 4.350 0.000 0.000 0.233 116 T C 0.652 175.231 174.700 -0.201 0.000 1.158 116 T CA 1.506 63.444 62.100 -0.270 0.000 1.610 116 T CB -0.526 68.014 68.868 -0.548 0.000 1.059 116 T HN 0.688 nan 8.240 nan 0.000 0.395 117 H N 0.237 119.303 119.070 -0.007 0.000 2.643 117 H HA 0.485 5.041 4.556 0.000 0.000 0.259 117 H C -2.161 173.167 175.328 -0.000 0.000 1.298 117 H CA -2.703 53.349 56.048 0.008 0.000 1.301 117 H CB 0.543 30.318 29.762 0.022 0.000 1.422 117 H HN 0.272 nan 8.280 nan 0.000 0.521 118 P HA -0.285 nan 4.420 nan 0.000 0.216 118 P C 1.267 178.613 177.300 0.076 0.000 1.150 118 P CA 1.440 64.572 63.100 0.054 0.000 0.843 118 P CB 0.529 32.252 31.700 0.038 0.000 0.787 119 E N 1.014 121.267 120.200 0.088 0.000 2.147 119 E HA -0.248 4.102 4.350 0.000 0.000 0.199 119 E C 1.979 178.616 176.600 0.062 0.000 1.005 119 E CA 1.293 57.724 56.400 0.051 0.000 0.810 119 E CB -1.039 28.679 29.700 0.029 0.000 0.736 119 E HN 0.129 nan 8.360 nan 0.000 0.460 120 R N 1.053 121.625 120.500 0.121 0.000 2.113 120 R HA -0.166 4.174 4.340 0.000 0.000 0.244 120 R C 2.770 179.202 176.300 0.220 0.000 1.142 120 R CA 1.939 58.157 56.100 0.196 0.000 0.953 120 R CB -1.406 29.070 30.300 0.293 0.000 0.860 120 R HN 0.381 nan 8.270 nan 0.000 0.438 121 V N -0.970 119.016 119.914 0.120 0.000 2.313 121 V HA -0.266 3.854 4.120 0.000 0.000 0.253 121 V C 1.975 178.177 176.094 0.180 0.000 1.070 121 V CA 2.092 64.465 62.300 0.122 0.000 1.057 121 V CB -0.745 31.120 31.823 0.070 0.000 0.653 121 V HN 0.268 nan 8.190 nan 0.000 0.450 122 L N 0.093 121.386 121.223 0.117 0.000 2.162 122 L HA 0.047 4.387 4.340 0.000 0.000 0.205 122 L C 2.664 179.590 176.870 0.092 0.000 1.086 122 L CA 2.036 56.927 54.840 0.085 0.000 0.778 122 L CB -0.767 41.308 42.059 0.027 0.000 0.928 122 L HN 0.521 nan 8.230 nan 0.000 0.446 123 E N -0.629 119.621 120.200 0.084 0.000 2.013 123 E HA -0.280 4.070 4.350 0.000 0.000 0.202 123 E C 1.972 178.689 176.600 0.194 0.000 1.018 123 E CA 1.578 58.031 56.400 0.089 0.000 0.834 123 E CB -0.351 29.387 29.700 0.064 0.000 0.770 123 E HN 0.539 nan 8.360 nan 0.000 0.459 124 H N 0.101 119.294 119.070 0.205 0.000 2.431 124 H HA -0.148 4.408 4.556 0.000 0.000 0.297 124 H C 2.048 177.472 175.328 0.161 0.000 1.115 124 H CA 1.220 57.383 56.048 0.191 0.000 1.277 124 H CB -0.178 29.729 29.762 0.240 0.000 1.372 124 H HN 0.234 nan 8.280 nan 0.000 0.516 125 A N 0.691 123.667 122.820 0.261 0.000 1.824 125 A HA -0.124 4.196 4.320 0.000 0.000 0.215 125 A C 2.853 180.509 177.584 0.120 0.000 1.209 125 A CA 1.693 53.826 52.037 0.160 0.000 0.614 125 A CB -1.049 18.027 19.000 0.126 0.000 0.852 125 A HN 0.184 nan 8.150 nan 0.000 0.447 126 V N 0.632 120.609 119.914 0.104 0.000 2.278 126 V HA -0.358 3.762 4.120 0.000 0.000 0.251 126 V C 2.571 178.752 176.094 0.144 0.000 1.062 126 V CA 2.653 65.004 62.300 0.084 0.000 1.038 126 V CB -0.833 31.009 31.823 0.031 0.000 0.646 126 V HN 0.693 nan 8.190 nan 0.000 0.447 127 K N 0.181 120.729 120.400 0.247 0.000 2.034 127 K HA -0.239 4.081 4.320 0.000 0.000 0.214 127 K C 2.015 178.661 176.600 0.078 0.000 1.051 127 K CA 2.036 58.449 56.287 0.210 0.000 0.931 127 K CB -0.725 31.815 32.500 0.067 0.000 0.715 127 K HN 0.548 nan 8.250 nan 0.000 0.446 128 G N -0.151 108.697 108.800 0.080 0.000 2.625 128 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 128 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 128 G C 1.179 176.101 174.900 0.035 0.000 1.132 128 G CA 0.430 45.559 45.100 0.049 0.000 0.782 128 G HN 0.281 nan 8.290 nan 0.000 0.538 129 M N -0.580 119.047 119.600 0.044 0.000 2.514 129 M HA 0.329 4.809 4.480 0.000 0.000 0.258 129 M C 0.154 176.468 176.300 0.024 0.000 1.159 129 M CA -0.117 55.199 55.300 0.026 0.000 1.116 129 M CB 0.412 33.024 32.600 0.020 0.000 1.333 129 M HN -0.029 nan 8.290 nan 0.000 0.487 130 L N 2.089 123.338 121.223 0.043 0.000 2.461 130 L HA 0.136 4.476 4.340 0.000 0.000 0.272 130 L C -1.784 175.104 176.870 0.030 0.000 1.197 130 L CA -1.476 53.390 54.840 0.043 0.000 0.836 130 L CB -0.656 41.450 42.059 0.078 0.000 1.105 130 L HN -0.028 nan 8.230 nan 0.000 0.477 131 P HA -0.051 nan 4.420 nan 0.000 0.265 131 P C -0.078 177.232 177.300 0.017 0.000 1.187 131 P CA -0.132 62.986 63.100 0.030 0.000 0.766 131 P CB 0.318 32.049 31.700 0.051 0.000 0.820 132 K N 1.530 121.935 120.400 0.009 0.000 2.442 132 K HA -0.025 4.295 4.320 0.000 0.000 0.198 132 K C 1.113 177.710 176.600 -0.004 0.000 1.044 132 K CA 0.446 56.731 56.287 -0.003 0.000 0.948 132 K CB -0.706 31.792 32.500 -0.004 0.000 0.762 132 K HN 0.493 nan 8.250 nan 0.000 0.472 133 G N 2.333 111.137 108.800 0.007 0.000 2.544 133 G HA2 0.116 4.077 3.960 0.000 0.000 0.242 133 G HA3 0.116 4.077 3.960 0.000 0.000 0.242 133 G C -1.846 173.055 174.900 0.001 0.000 1.247 133 G CA -1.213 43.890 45.100 0.006 0.000 0.840 133 G HN -0.058 nan 8.290 nan 0.000 0.578 134 P HA -0.116 nan 4.420 nan 0.000 0.219 134 P C 2.040 179.338 177.300 -0.003 0.000 1.146 134 P CA 0.866 63.961 63.100 -0.008 0.000 0.808 134 P CB 0.061 31.756 31.700 -0.008 0.000 0.779 135 L N -3.907 117.317 121.223 0.002 0.000 2.395 135 L HA 0.226 4.566 4.340 0.000 0.000 0.218 135 L C 2.077 178.956 176.870 0.015 0.000 1.130 135 L CA 1.516 56.358 54.840 0.003 0.000 0.826 135 L CB -1.479 40.579 42.059 -0.001 0.000 0.941 135 L HN -0.116 nan 8.230 nan 0.000 0.451 136 G N 1.054 109.868 108.800 0.024 0.000 2.402 136 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 136 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 136 G C 1.624 176.552 174.900 0.048 0.000 1.162 136 G CA 0.714 45.837 45.100 0.038 0.000 0.777 136 G HN 0.426 nan 8.290 nan 0.000 0.539 137 R N -0.150 120.361 120.500 0.019 0.000 2.127 137 R HA 0.006 4.346 4.340 0.000 0.000 0.238 137 R C 2.555 178.896 176.300 0.068 0.000 1.134 137 R CA 1.120 57.233 56.100 0.020 0.000 0.975 137 R CB -0.322 29.961 30.300 -0.028 0.000 0.865 137 R HN 0.226 nan 8.270 nan 0.000 0.447 138 R N 0.962 121.479 120.500 0.028 0.000 2.148 138 R HA -0.025 4.315 4.340 0.000 0.000 0.227 138 R C 1.962 178.241 176.300 -0.035 0.000 1.103 138 R CA 0.943 57.044 56.100 0.002 0.000 0.983 138 R CB -0.035 30.257 30.300 -0.012 0.000 0.874 138 R HN 0.240 nan 8.270 nan 0.000 0.451 139 L N -0.561 120.653 121.223 -0.015 0.000 2.240 139 L HA -0.083 4.257 4.340 0.000 0.000 0.211 139 L C 1.970 178.807 176.870 -0.055 0.000 1.106 139 L CA 0.439 55.240 54.840 -0.066 0.000 0.793 139 L CB -0.272 41.779 42.059 -0.013 0.000 0.927 139 L HN 0.160 nan 8.230 nan 0.000 0.446 140 F N 1.232 121.115 119.950 -0.111 0.000 2.216 140 F HA -0.223 4.304 4.527 0.000 0.000 0.300 140 F C 2.295 178.023 175.800 -0.119 0.000 1.085 140 F CA 1.533 59.469 58.000 -0.105 0.000 1.326 140 F CB -0.052 38.898 39.000 -0.083 0.000 1.027 140 F HN -0.088 nan 8.300 nan 0.000 0.497 141 K N -0.277 120.107 120.400 -0.026 0.000 2.097 141 K HA -0.097 4.223 4.320 0.000 0.000 0.205 141 K C 1.674 178.136 176.600 -0.231 0.000 1.050 141 K CA 0.900 57.134 56.287 -0.089 0.000 0.938 141 K CB -0.187 32.300 32.500 -0.022 0.000 0.718 141 K HN 0.089 nan 8.250 nan 0.000 0.442 142 R N 1.014 121.275 120.500 -0.399 0.000 2.357 142 R HA 0.026 4.366 4.340 0.000 0.000 0.202 142 R C 0.447 176.508 176.300 -0.399 0.000 1.047 142 R CA 0.361 56.051 56.100 -0.682 0.000 1.034 142 R CB -0.509 29.264 30.300 -0.879 0.000 0.875 142 R HN 0.170 nan 8.270 nan 0.000 0.473 143 L N 1.497 122.512 121.223 -0.347 0.000 2.318 143 L HA 0.405 4.745 4.340 0.000 0.000 0.277 143 L C -1.159 175.512 176.870 -0.332 0.000 1.008 143 L CA -0.601 54.031 54.840 -0.348 0.000 0.846 143 L CB 1.258 43.024 42.059 -0.489 0.000 1.220 143 L HN -0.206 nan 8.230 nan 0.000 0.423 144 K N 3.330 123.602 120.400 -0.213 0.000 2.274 144 K HA 0.661 4.981 4.320 0.000 0.000 0.262 144 K C -1.046 175.235 176.600 -0.533 0.000 0.961 144 K CA -0.316 55.799 56.287 -0.287 0.000 0.833 144 K CB 2.184 34.682 32.500 -0.004 0.000 1.102 144 K HN 0.372 nan 8.250 nan 0.000 0.436 145 V N 4.991 124.419 119.914 -0.809 0.000 2.638 145 V HA 0.580 4.700 4.120 0.000 0.000 0.306 145 V C -1.225 174.337 176.094 -0.888 0.000 1.052 145 V CA -0.749 61.138 62.300 -0.688 0.000 0.885 145 V CB 1.032 32.659 31.823 -0.326 0.000 0.999 145 V HN 0.701 nan 8.190 nan 0.000 0.424 146 Y N 1.677 121.986 120.300 0.016 0.000 2.896 146 Y HA 0.882 5.432 4.550 0.000 0.000 0.317 146 Y C 0.009 175.923 175.900 0.023 0.000 1.444 146 Y CA -1.219 56.894 58.100 0.022 0.000 1.084 146 Y CB 1.837 40.311 38.460 0.023 0.000 1.382 146 Y HN 0.627 nan 8.280 nan 0.000 0.471 147 A N -0.237 122.711 122.820 0.212 0.000 2.499 147 A HA 0.705 5.025 4.320 0.000 0.000 0.280 147 A C -0.075 177.566 177.584 0.096 0.000 1.135 147 A CA 0.264 52.374 52.037 0.122 0.000 0.744 147 A CB 0.366 19.417 19.000 0.084 0.000 1.213 147 A HN 1.142 nan 8.150 nan 0.000 0.434 148 G N 2.277 111.126 108.800 0.082 0.000 3.128 148 G HA2 0.395 4.355 3.960 0.000 0.000 0.158 148 G HA3 0.395 4.355 3.960 0.000 0.000 0.158 148 G C -0.835 174.091 174.900 0.043 0.000 1.289 148 G CA 0.643 45.773 45.100 0.050 0.000 0.829 148 G HN 0.554 nan 8.290 nan 0.000 0.618 149 P HA 0.173 nan 4.420 nan 0.000 0.206 149 P C -0.812 176.505 177.300 0.027 0.000 1.093 149 P CA 0.958 64.097 63.100 0.066 0.000 0.703 149 P CB -0.296 31.450 31.700 0.076 0.000 0.622 150 D N -0.685 119.714 120.400 -0.001 0.000 4.621 150 D HA -0.105 4.535 4.640 0.000 0.000 0.241 150 D C 0.356 176.481 176.300 -0.292 0.000 1.065 150 D CA 0.608 54.521 54.000 -0.145 0.000 1.247 150 D CB -1.479 39.269 40.800 -0.087 0.000 0.793 150 D HN 0.554 nan 8.370 nan 0.000 0.391 151 H N -0.061 118.760 119.070 -0.415 0.000 2.500 151 H HA 0.645 5.201 4.556 0.000 0.000 0.351 151 H C -2.533 172.451 175.328 -0.574 0.000 1.281 151 H CA -2.211 53.571 56.048 -0.443 0.000 1.368 151 H CB 0.333 29.995 29.762 -0.166 0.000 1.616 151 H HN -0.032 nan 8.280 nan 0.000 0.591 152 P HA 0.008 nan 4.420 nan 0.000 0.263 152 P C -0.372 176.791 177.300 -0.228 0.000 1.345 152 P CA 0.061 63.004 63.100 -0.262 0.000 1.119 152 P CB -0.773 30.884 31.700 -0.072 0.000 1.363 153 H N 2.762 121.596 119.070 -0.394 0.000 3.659 153 H HA -0.097 4.459 4.556 0.000 0.000 0.209 153 H C 1.114 176.370 175.328 -0.120 0.000 0.999 153 H CA 0.789 56.626 56.048 -0.352 0.000 1.398 153 H CB 0.213 29.791 29.762 -0.307 0.000 1.608 153 H HN 0.565 nan 8.280 nan 0.000 0.589 154 Q N 2.223 122.038 119.800 0.026 0.000 2.178 154 Q HA 0.204 4.544 4.340 0.000 0.000 0.197 154 Q C 0.641 176.573 176.000 -0.112 0.000 0.998 154 Q CA 0.876 56.615 55.803 -0.107 0.000 0.845 154 Q CB 0.575 29.131 28.738 -0.302 0.000 0.943 154 Q HN 0.559 nan 8.270 nan 0.000 0.514 155 A N -0.321 122.377 122.820 -0.205 0.000 1.663 155 A HA 0.236 4.556 4.320 0.000 0.000 0.152 155 A C -0.382 177.101 177.584 -0.169 0.000 1.634 155 A CA -0.428 51.507 52.037 -0.169 0.000 1.780 155 A CB 0.010 18.884 19.000 -0.211 0.000 1.649 155 A HN 0.410 nan 8.150 nan 0.000 1.147 156 Q N 0.425 120.046 119.800 -0.298 0.000 2.354 156 Q HA 0.148 4.488 4.340 0.000 0.000 0.310 156 Q C -0.191 175.727 176.000 -0.138 0.000 1.104 156 Q CA 0.829 56.530 55.803 -0.170 0.000 0.968 156 Q CB 0.450 29.117 28.738 -0.119 0.000 1.251 156 Q HN 0.542 nan 8.270 nan 0.000 0.411 157 R N 2.094 122.567 120.500 -0.045 0.000 2.488 157 R HA 0.174 4.514 4.340 0.000 0.000 0.215 157 R C -2.575 173.725 176.300 0.001 0.000 1.293 157 R CA -0.995 55.067 56.100 -0.063 0.000 1.343 157 R CB 0.571 30.841 30.300 -0.049 0.000 1.425 157 R HN 0.319 nan 8.270 nan 0.000 0.788 158 P HA 0.070 nan 4.420 nan 0.000 0.271 158 P C -0.410 176.908 177.300 0.029 0.000 1.380 158 P CA 0.032 63.157 63.100 0.041 0.000 0.992 158 P CB 0.654 32.393 31.700 0.066 0.000 1.230 159 E N 3.130 123.343 120.200 0.022 0.000 2.436 159 E HA 0.096 4.446 4.350 0.000 0.000 0.262 159 E C 0.025 176.634 176.600 0.014 0.000 1.063 159 E CA 0.182 56.592 56.400 0.017 0.000 0.944 159 E CB 0.446 30.159 29.700 0.021 0.000 0.950 159 E HN 0.090 nan 8.360 nan 0.000 0.444 160 K N 1.465 121.870 120.400 0.007 0.000 2.556 160 K HA 0.412 4.732 4.320 0.000 0.000 0.289 160 K C -1.149 175.450 176.600 -0.003 0.000 1.040 160 K CA -0.616 55.670 56.287 -0.001 0.000 0.894 160 K CB 0.853 33.345 32.500 -0.013 0.000 1.547 160 K HN 0.556 nan 8.250 nan 0.000 0.417 161 L N 0.000 121.218 121.223 -0.008 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 161 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502