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 3ffl_1_B DATA FIRST_RESID 21 DATA SEQUENCE MNVIDHVRDM AAAGLHSNVR LLSSLLLTLS NNNPELFSPP QKYQLLVYHA DATA SEQUENCE DSLFHDKEYR NAVSKYTMAL QQKKALXXXX XXXXXXXXXX XXXXXXCLPS DATA SEQUENCE EIEVKYKLAE CYTVLKQDKD AIAILDGIPS RQRTPKINML LANLYK 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.355 176.300 0.092 0.000 1.140 21 M CA 0.000 55.369 55.300 0.114 0.000 0.988 21 M CB 0.000 32.684 32.600 0.140 0.000 1.302 22 N N 0.778 119.520 118.700 0.070 0.000 2.585 22 N HA -0.029 4.668 4.740 -0.072 0.000 0.188 22 N C 1.532 177.088 175.510 0.078 0.000 1.102 22 N CA 0.847 53.934 53.050 0.062 0.000 0.920 22 N CB 0.301 38.814 38.487 0.044 0.000 0.963 22 N HN 0.340 nan 8.380 nan 0.000 0.447 23 V N 0.770 120.736 119.914 0.086 0.000 2.261 23 V HA -0.201 3.875 4.120 -0.072 0.000 0.246 23 V C 2.300 178.439 176.094 0.075 0.000 1.047 23 V CA 1.088 63.440 62.300 0.087 0.000 1.015 23 V CB -0.367 31.537 31.823 0.134 0.000 0.642 23 V HN 0.167 nan 8.190 nan 0.000 0.446 24 I N 0.863 121.455 120.570 0.037 0.000 2.179 24 I HA -0.186 3.941 4.170 -0.072 0.000 0.242 24 I C 2.378 178.510 176.117 0.025 0.000 1.088 24 I CA 1.585 62.889 61.300 0.006 0.000 1.357 24 I CB -1.585 36.410 38.000 -0.009 0.000 1.051 24 I HN 0.333 nan 8.210 nan 0.000 0.409 25 D N 0.074 120.497 120.400 0.039 0.000 2.127 25 D HA -0.274 4.323 4.640 -0.072 0.000 0.190 25 D C 2.080 178.368 176.300 -0.020 0.000 1.000 25 D CA 2.054 56.063 54.000 0.015 0.000 0.839 25 D CB -0.804 40.016 40.800 0.033 0.000 0.955 25 D HN 0.494 nan 8.370 nan 0.000 0.446 26 H N 0.700 119.736 119.070 -0.056 0.000 2.265 26 H HA -0.155 4.357 4.556 -0.072 0.000 0.293 26 H C 2.112 177.366 175.328 -0.124 0.000 1.089 26 H CA 2.810 58.815 56.048 -0.072 0.000 1.244 26 H CB -0.536 29.199 29.762 -0.046 0.000 1.355 26 H HN 0.040 nan 8.280 nan 0.000 0.485 27 V N 0.672 120.519 119.914 -0.111 0.000 2.490 27 V HA -0.219 3.858 4.120 -0.072 0.000 0.250 27 V C 2.576 178.372 176.094 -0.498 0.000 1.061 27 V CA 2.416 64.565 62.300 -0.251 0.000 1.064 27 V CB -0.732 31.039 31.823 -0.087 0.000 0.670 27 V HN 0.545 nan 8.190 nan 0.000 0.461 28 R N -0.368 119.840 120.500 -0.487 0.000 2.105 28 R HA -0.182 4.115 4.340 -0.072 0.000 0.239 28 R C 1.946 177.976 176.300 -0.451 0.000 1.135 28 R CA 2.322 58.031 56.100 -0.653 0.000 0.967 28 R CB -0.345 29.805 30.300 -0.249 0.000 0.861 28 R HN 0.596 nan 8.270 nan 0.000 0.442 29 D N -0.397 119.797 120.400 -0.343 0.000 2.194 29 D HA -0.104 4.493 4.640 -0.072 0.000 0.204 29 D C 1.846 177.943 176.300 -0.339 0.000 0.964 29 D CA 0.867 54.695 54.000 -0.287 0.000 0.846 29 D CB 0.039 40.702 40.800 -0.229 0.000 0.962 29 D HN 0.204 nan 8.370 nan 0.000 0.490 30 M N 0.513 119.846 119.600 -0.446 0.000 2.099 30 M HA -0.006 4.431 4.480 -0.072 0.000 0.262 30 M C 2.318 178.390 176.300 -0.379 0.000 1.067 30 M CA 0.825 55.886 55.300 -0.400 0.000 1.124 30 M CB -1.089 31.265 32.600 -0.409 0.000 1.353 30 M HN -0.026 nan 8.290 nan 0.000 0.410 31 A N 0.304 122.870 122.820 -0.422 0.000 1.902 31 A HA 0.000 4.277 4.320 -0.072 0.000 0.217 31 A C 2.332 179.712 177.584 -0.340 0.000 1.181 31 A CA 2.065 53.851 52.037 -0.419 0.000 0.623 31 A CB -0.859 17.886 19.000 -0.426 0.000 0.818 31 A HN 0.500 nan 8.150 nan 0.000 0.443 32 A N -0.907 121.747 122.820 -0.278 0.000 2.168 32 A HA 0.392 4.669 4.320 -0.072 0.000 0.215 32 A C 2.060 179.543 177.584 -0.168 0.000 1.152 32 A CA 1.388 53.319 52.037 -0.178 0.000 0.716 32 A CB -0.497 18.417 19.000 -0.142 0.000 0.794 32 A HN 0.994 nan 8.150 nan 0.000 0.465 33 A N -1.963 120.729 122.820 -0.214 0.000 2.308 33 A HA 0.444 4.721 4.320 -0.072 0.000 0.217 33 A C 1.707 179.169 177.584 -0.203 0.000 1.216 33 A CA 1.065 52.996 52.037 -0.176 0.000 0.864 33 A CB -0.585 18.316 19.000 -0.166 0.000 0.902 33 A HN 1.718 nan 8.150 nan 0.000 0.499 34 G N -1.377 107.229 108.800 -0.323 0.000 2.159 34 G HA2 -0.174 3.742 3.960 -0.072 0.000 0.256 34 G HA3 -0.174 3.742 3.960 -0.072 0.000 0.256 34 G C -0.076 174.533 174.900 -0.485 0.000 0.977 34 G CA 0.228 45.081 45.100 -0.413 0.000 0.652 34 G HN 0.367 nan 8.290 nan 0.000 0.531 35 L N 2.483 123.459 121.223 -0.411 0.000 2.423 35 L HA 0.382 4.679 4.340 -0.072 0.000 0.249 35 L C 1.639 178.358 176.870 -0.253 0.000 1.276 35 L CA -0.253 54.438 54.840 -0.248 0.000 1.199 35 L CB -0.658 41.302 42.059 -0.164 0.000 1.407 35 L HN 0.269 nan 8.230 nan 0.000 0.410 36 H N -0.537 118.470 119.070 -0.104 0.000 2.395 36 H HA -0.038 4.475 4.556 -0.071 0.000 0.299 36 H C 1.793 177.132 175.328 0.019 0.000 1.070 36 H CA 1.287 57.304 56.048 -0.050 0.000 1.356 36 H CB 0.257 29.986 29.762 -0.054 0.000 1.401 36 H HN 0.479 nan 8.280 nan 0.000 0.524 37 S N 1.744 117.536 115.700 0.153 0.000 2.378 37 S HA -0.220 4.207 4.470 -0.072 0.000 0.229 37 S C 1.933 176.576 174.600 0.072 0.000 1.052 37 S CA 1.844 60.106 58.200 0.104 0.000 1.084 37 S CB -0.293 62.954 63.200 0.079 0.000 0.950 37 S HN 0.514 nan 8.310 nan 0.000 0.440 38 N N 1.214 119.938 118.700 0.041 0.000 2.084 38 N HA -0.035 4.661 4.740 -0.072 0.000 0.190 38 N C 1.735 177.271 175.510 0.044 0.000 1.030 38 N CA 1.002 54.074 53.050 0.037 0.000 0.849 38 N CB -1.043 37.456 38.487 0.020 0.000 1.012 38 N HN 0.234 nan 8.380 nan 0.000 0.423 39 V N 1.421 121.346 119.914 0.017 0.000 2.252 39 V HA -0.278 3.799 4.120 -0.072 0.000 0.249 39 V C 2.520 178.683 176.094 0.114 0.000 1.056 39 V CA 1.898 64.218 62.300 0.033 0.000 1.022 39 V CB -0.521 31.305 31.823 0.005 0.000 0.641 39 V HN 0.329 nan 8.190 nan 0.000 0.445 40 R N -0.270 120.316 120.500 0.142 0.000 2.088 40 R HA -0.188 4.108 4.340 -0.072 0.000 0.232 40 R C 2.445 178.852 176.300 0.180 0.000 1.136 40 R CA 2.175 58.395 56.100 0.199 0.000 0.926 40 R CB -0.539 29.836 30.300 0.125 0.000 0.837 40 R HN 0.457 nan 8.270 nan 0.000 0.429 41 L N 0.602 121.891 121.223 0.110 0.000 2.043 41 L HA -0.231 4.066 4.340 -0.072 0.000 0.212 41 L C 2.442 179.345 176.870 0.055 0.000 1.075 41 L CA 1.239 56.124 54.840 0.076 0.000 0.752 41 L CB -0.274 41.818 42.059 0.055 0.000 0.891 41 L HN 0.371 nan 8.230 nan 0.000 0.432 42 L N -0.691 120.567 121.223 0.059 0.000 2.044 42 L HA -0.153 4.144 4.340 -0.072 0.000 0.205 42 L C 2.828 179.711 176.870 0.022 0.000 1.075 42 L CA 2.082 56.949 54.840 0.044 0.000 0.747 42 L CB -0.542 41.555 42.059 0.064 0.000 0.903 42 L HN 0.390 nan 8.230 nan 0.000 0.435 43 S N -1.431 114.288 115.700 0.032 0.000 2.419 43 S HA -0.185 4.242 4.470 -0.072 0.000 0.233 43 S C 2.069 176.557 174.600 -0.187 0.000 1.016 43 S CA 1.239 59.429 58.200 -0.016 0.000 0.974 43 S CB -1.075 62.180 63.200 0.092 0.000 0.786 43 S HN 0.654 nan 8.310 nan 0.000 0.492 44 S N 1.790 117.336 115.700 -0.258 0.000 2.395 44 S HA 0.081 4.507 4.470 -0.072 0.000 0.225 44 S C 1.761 176.272 174.600 -0.148 0.000 1.027 44 S CA 0.601 58.573 58.200 -0.380 0.000 0.965 44 S CB -0.703 62.332 63.200 -0.275 0.000 0.812 44 S HN 0.322 nan 8.310 nan 0.000 0.482 45 L N 1.828 123.014 121.223 -0.061 0.000 2.017 45 L HA 0.089 4.385 4.340 -0.072 0.000 0.208 45 L C 2.590 179.468 176.870 0.013 0.000 1.073 45 L CA 1.456 56.287 54.840 -0.014 0.000 0.745 45 L CB -1.092 40.971 42.059 0.007 0.000 0.894 45 L HN 0.337 nan 8.230 nan 0.000 0.432 46 L N -1.492 119.747 121.223 0.027 0.000 2.013 46 L HA -0.287 4.010 4.340 -0.072 0.000 0.212 46 L C 2.538 179.470 176.870 0.104 0.000 1.073 46 L CA 1.256 56.160 54.840 0.106 0.000 0.753 46 L CB -0.668 41.422 42.059 0.051 0.000 0.890 46 L HN 0.272 nan 8.230 nan 0.000 0.432 47 L N -0.204 121.010 121.223 -0.015 0.000 2.012 47 L HA -0.246 4.050 4.340 -0.072 0.000 0.210 47 L C 2.908 179.784 176.870 0.011 0.000 1.073 47 L CA 2.239 57.062 54.840 -0.029 0.000 0.748 47 L CB -0.823 41.147 42.059 -0.149 0.000 0.891 47 L HN 0.516 nan 8.230 nan 0.000 0.431 48 T N -2.371 112.178 114.554 -0.007 0.000 2.951 48 T HA -0.128 4.179 4.350 -0.072 0.000 0.268 48 T C 1.874 176.589 174.700 0.026 0.000 1.073 48 T CA 0.666 62.769 62.100 0.004 0.000 1.134 48 T CB -0.267 68.597 68.868 -0.006 0.000 0.884 48 T HN 0.222 nan 8.240 nan 0.000 0.479 49 L N 1.156 122.407 121.223 0.047 0.000 2.046 49 L HA -0.060 4.236 4.340 -0.072 0.000 0.208 49 L C 3.201 180.100 176.870 0.047 0.000 1.077 49 L CA 1.499 56.366 54.840 0.045 0.000 0.747 49 L CB -0.724 41.374 42.059 0.066 0.000 0.896 49 L HN 0.454 nan 8.230 nan 0.000 0.432 50 S N 0.449 116.223 115.700 0.123 0.000 2.343 50 S HA -0.226 4.201 4.470 -0.072 0.000 0.219 50 S C 1.817 176.456 174.600 0.065 0.000 1.033 50 S CA 1.760 60.042 58.200 0.137 0.000 1.014 50 S CB -0.291 63.058 63.200 0.248 0.000 0.915 50 S HN 0.423 nan 8.310 nan 0.000 0.435 51 N N 2.689 121.421 118.700 0.054 0.000 2.111 51 N HA -0.158 4.539 4.740 -0.072 0.000 0.197 51 N C 1.411 176.933 175.510 0.020 0.000 1.011 51 N CA 1.973 55.042 53.050 0.032 0.000 0.880 51 N CB -1.081 37.419 38.487 0.022 0.000 1.031 51 N HN 0.570 nan 8.380 nan 0.000 0.444 52 N N 0.771 119.478 118.700 0.012 0.000 2.148 52 N HA -0.032 4.664 4.740 -0.072 0.000 0.186 52 N C -0.043 175.463 175.510 -0.008 0.000 1.031 52 N CA 0.778 53.828 53.050 0.001 0.000 0.848 52 N CB -0.322 38.162 38.487 -0.004 0.000 1.005 52 N HN 0.425 nan 8.380 nan 0.000 0.427 53 N N 2.035 120.723 118.700 -0.019 0.000 2.936 53 N HA 0.181 4.878 4.740 -0.072 0.000 0.243 53 N C -2.250 173.240 175.510 -0.033 0.000 1.149 53 N CA -1.036 51.992 53.050 -0.038 0.000 0.914 53 N CB 1.692 40.136 38.487 -0.071 0.000 1.179 53 N HN 0.201 nan 8.380 nan 0.000 0.502 54 P HA -0.018 nan 4.420 nan 0.000 0.244 54 P C 0.205 177.513 177.300 0.013 0.000 1.211 54 P CA 0.892 64.004 63.100 0.020 0.000 0.760 54 P CB 0.319 32.034 31.700 0.025 0.000 0.961 55 E N -1.245 118.943 120.200 -0.020 0.000 2.548 55 E HA 0.083 4.390 4.350 -0.072 0.000 0.206 55 E C 1.370 177.926 176.600 -0.073 0.000 1.005 55 E CA -0.293 56.092 56.400 -0.025 0.000 0.951 55 E CB -0.078 29.609 29.700 -0.021 0.000 1.035 55 E HN 0.047 nan 8.360 nan 0.000 0.470 56 L N 0.041 121.177 121.223 -0.146 0.000 2.023 56 L HA 0.123 4.420 4.340 -0.072 0.000 0.205 56 L C 0.016 176.650 176.870 -0.394 0.000 1.073 56 L CA 1.657 56.290 54.840 -0.345 0.000 0.745 56 L CB 0.122 41.855 42.059 -0.544 0.000 0.900 56 L HN -0.126 nan 8.230 nan 0.000 0.435 57 F N -0.553 119.406 119.950 0.015 0.000 2.497 57 F HA 0.481 4.965 4.527 -0.072 0.000 0.331 57 F C 0.794 176.608 175.800 0.024 0.000 1.060 57 F CA -0.835 57.178 58.000 0.022 0.000 0.989 57 F CB 0.900 39.916 39.000 0.027 0.000 1.245 57 F HN -0.037 nan 8.300 nan 0.000 0.486 58 S N 0.967 116.819 115.700 0.255 0.000 2.586 58 S HA 0.351 4.778 4.470 -0.072 0.000 0.274 58 S C -2.191 172.485 174.600 0.127 0.000 1.281 58 S CA -1.202 57.084 58.200 0.143 0.000 1.035 58 S CB 1.539 64.804 63.200 0.109 0.000 0.962 58 S HN 0.312 nan 8.310 nan 0.000 0.512 59 P HA -0.164 nan 4.420 nan 0.000 0.219 59 P C -1.339 176.012 177.300 0.084 0.000 1.158 59 P CA 1.908 65.053 63.100 0.076 0.000 0.895 59 P CB -1.262 30.463 31.700 0.043 0.000 0.792 60 P HA -0.131 nan 4.420 nan 0.000 0.221 60 P C 1.567 178.934 177.300 0.112 0.000 1.150 60 P CA 1.515 64.666 63.100 0.085 0.000 0.800 60 P CB -0.329 31.403 31.700 0.053 0.000 0.787 61 Q N 0.296 120.144 119.800 0.081 0.000 2.049 61 Q HA -0.095 4.201 4.340 -0.072 0.000 0.198 61 Q C 2.272 178.243 176.000 -0.048 0.000 0.971 61 Q CA 1.333 57.144 55.803 0.013 0.000 0.833 61 Q CB -0.284 28.472 28.738 0.029 0.000 0.896 61 Q HN 0.304 nan 8.270 nan 0.000 0.434 62 K N -0.039 120.376 120.400 0.025 0.000 2.063 62 K HA -0.219 4.058 4.320 -0.072 0.000 0.208 62 K C 1.987 178.594 176.600 0.012 0.000 1.048 62 K CA 1.427 57.723 56.287 0.015 0.000 0.928 62 K CB -0.330 32.220 32.500 0.084 0.000 0.713 62 K HN 0.202 nan 8.250 nan 0.000 0.442 63 Y N 2.417 122.679 120.300 -0.063 0.000 2.165 63 Y HA -0.300 4.205 4.550 -0.075 0.000 0.286 63 Y C 2.183 177.984 175.900 -0.164 0.000 1.155 63 Y CA 1.668 59.719 58.100 -0.081 0.000 1.164 63 Y CB -0.274 38.150 38.460 -0.059 0.000 0.978 63 Y HN 0.101 nan 8.280 nan 0.000 0.513 64 Q N -0.107 119.527 119.800 -0.277 0.000 2.050 64 Q HA -0.187 4.110 4.340 -0.072 0.000 0.202 64 Q C 2.389 178.025 176.000 -0.606 0.000 0.980 64 Q CA 2.079 57.534 55.803 -0.581 0.000 0.840 64 Q CB -0.299 28.281 28.738 -0.262 0.000 0.898 64 Q HN 0.527 nan 8.270 nan 0.000 0.424 65 L N 0.307 121.375 121.223 -0.259 0.000 1.989 65 L HA -0.266 4.031 4.340 -0.072 0.000 0.211 65 L C 2.389 179.180 176.870 -0.131 0.000 1.071 65 L CA 1.127 55.892 54.840 -0.125 0.000 0.749 65 L CB -0.601 41.372 42.059 -0.143 0.000 0.890 65 L HN 0.312 nan 8.230 nan 0.000 0.431 66 L N -0.796 120.324 121.223 -0.172 0.000 1.971 66 L HA -0.279 4.018 4.340 -0.072 0.000 0.215 66 L C 2.564 179.313 176.870 -0.202 0.000 1.072 66 L CA 1.479 56.238 54.840 -0.135 0.000 0.758 66 L CB -0.656 41.335 42.059 -0.113 0.000 0.889 66 L HN 0.093 nan 8.230 nan 0.000 0.433 67 V N -1.170 118.516 119.914 -0.380 0.000 2.255 67 V HA -0.332 3.745 4.120 -0.072 0.000 0.247 67 V C 2.292 178.282 176.094 -0.173 0.000 1.051 67 V CA 1.893 63.990 62.300 -0.339 0.000 1.018 67 V CB -0.850 30.646 31.823 -0.545 0.000 0.641 67 V HN 0.286 nan 8.190 nan 0.000 0.445 68 Y N 0.065 120.315 120.300 -0.083 0.000 2.165 68 Y HA -0.235 4.272 4.550 -0.071 0.000 0.286 68 Y C 2.619 178.530 175.900 0.019 0.000 1.155 68 Y CA 1.709 59.795 58.100 -0.022 0.000 1.164 68 Y CB -1.210 37.230 38.460 -0.033 0.000 0.978 68 Y HN 0.401 nan 8.280 nan 0.000 0.513 69 H N -0.225 118.862 119.070 0.030 0.000 2.299 69 H HA -0.065 4.447 4.556 -0.072 0.000 0.302 69 H C 2.240 177.501 175.328 -0.113 0.000 1.078 69 H CA 1.506 57.538 56.048 -0.028 0.000 1.323 69 H CB -0.430 29.295 29.762 -0.061 0.000 1.381 69 H HN 0.201 nan 8.280 nan 0.000 0.498 70 A N 0.727 123.363 122.820 -0.306 0.000 1.892 70 A HA -0.250 4.027 4.320 -0.072 0.000 0.218 70 A C 2.182 179.533 177.584 -0.389 0.000 1.188 70 A CA 2.126 53.761 52.037 -0.670 0.000 0.631 70 A CB -0.754 17.326 19.000 -1.534 0.000 0.822 70 A HN 0.558 nan 8.150 nan 0.000 0.447 71 D N 0.006 120.335 120.400 -0.119 0.000 2.116 71 D HA -0.173 4.423 4.640 -0.072 0.000 0.193 71 D C 2.528 178.865 176.300 0.062 0.000 0.998 71 D CA 2.081 56.146 54.000 0.108 0.000 0.836 71 D CB -0.487 40.437 40.800 0.206 0.000 0.951 71 D HN 0.617 nan 8.370 nan 0.000 0.449 72 S N 0.292 116.029 115.700 0.061 0.000 2.368 72 S HA -0.114 4.313 4.470 -0.072 0.000 0.225 72 S C 2.331 176.890 174.600 -0.068 0.000 1.030 72 S CA 0.597 58.830 58.200 0.055 0.000 0.999 72 S CB -0.791 62.481 63.200 0.120 0.000 0.844 72 S HN 0.246 nan 8.310 nan 0.000 0.459 73 L N -0.041 121.057 121.223 -0.208 0.000 2.013 73 L HA -0.075 4.222 4.340 -0.072 0.000 0.212 73 L C 2.541 179.301 176.870 -0.183 0.000 1.073 73 L CA 2.148 56.840 54.840 -0.246 0.000 0.753 73 L CB -0.659 41.191 42.059 -0.349 0.000 0.890 73 L HN 0.356 nan 8.230 nan 0.000 0.432 74 F N 0.155 119.971 119.950 -0.223 0.000 2.095 74 F HA -0.328 4.153 4.527 -0.077 0.000 0.298 74 F C 2.687 178.347 175.800 -0.233 0.000 1.104 74 F CA 2.083 59.974 58.000 -0.182 0.000 1.232 74 F CB -0.260 38.771 39.000 0.051 0.000 0.987 74 F HN 0.129 nan 8.300 nan 0.000 0.475 75 H N -0.081 118.981 119.070 -0.014 0.000 2.387 75 H HA -0.156 4.356 4.556 -0.073 0.000 0.299 75 H C 1.579 176.758 175.328 -0.248 0.000 1.099 75 H CA 2.211 58.154 56.048 -0.175 0.000 1.315 75 H CB -0.608 28.841 29.762 -0.521 0.000 1.380 75 H HN 0.206 nan 8.280 nan 0.000 0.513 76 D N 0.237 120.456 120.400 -0.302 0.000 2.363 76 D HA -0.019 4.577 4.640 -0.072 0.000 0.226 76 D C 0.253 176.295 176.300 -0.429 0.000 1.020 76 D CA 0.459 54.262 54.000 -0.329 0.000 0.892 76 D CB 0.040 40.729 40.800 -0.186 0.000 0.900 76 D HN 0.407 nan 8.370 nan 0.000 0.531 77 K N 0.084 120.084 120.400 -0.666 0.000 3.218 77 K HA -0.180 4.097 4.320 -0.072 0.000 0.276 77 K C -0.673 175.421 176.600 -0.844 0.000 1.173 77 K CA 0.381 56.065 56.287 -1.006 0.000 0.812 77 K CB -1.435 30.742 32.500 -0.538 0.000 1.275 77 K HN 0.269 nan 8.250 nan 0.000 0.504 78 E N 0.443 120.247 120.200 -0.660 0.000 2.261 78 E HA 0.100 4.406 4.350 -0.072 0.000 0.239 78 E C 0.045 176.445 176.600 -0.333 0.000 0.991 78 E CA -0.361 55.811 56.400 -0.380 0.000 0.847 78 E CB 0.240 29.801 29.700 -0.231 0.000 1.223 78 E HN 0.218 nan 8.360 nan 0.000 0.446 79 Y N 0.417 120.640 120.300 -0.129 0.000 2.263 79 Y HA -0.170 4.336 4.550 -0.072 0.000 0.292 79 Y C 2.525 178.389 175.900 -0.059 0.000 1.130 79 Y CA 0.812 58.850 58.100 -0.102 0.000 1.179 79 Y CB -0.085 38.300 38.460 -0.124 0.000 0.998 79 Y HN 0.260 nan 8.280 nan 0.000 0.532 80 R N 1.201 121.757 120.500 0.093 0.000 2.073 80 R HA -0.128 4.169 4.340 -0.072 0.000 0.234 80 R C 1.632 177.939 176.300 0.012 0.000 1.134 80 R CA 1.815 57.945 56.100 0.051 0.000 0.952 80 R CB -0.824 29.506 30.300 0.050 0.000 0.850 80 R HN 0.221 nan 8.270 nan 0.000 0.433 81 N N 0.640 119.327 118.700 -0.022 0.000 2.104 81 N HA -0.140 4.557 4.740 -0.072 0.000 0.190 81 N C 1.558 177.018 175.510 -0.082 0.000 1.024 81 N CA 1.821 54.841 53.050 -0.049 0.000 0.853 81 N CB -0.629 37.812 38.487 -0.078 0.000 1.008 81 N HN 0.390 nan 8.380 nan 0.000 0.424 82 A N 0.810 123.576 122.820 -0.090 0.000 1.883 82 A HA -0.102 4.175 4.320 -0.072 0.000 0.217 82 A C 2.529 180.083 177.584 -0.050 0.000 1.186 82 A CA 1.432 53.393 52.037 -0.127 0.000 0.624 82 A CB -0.933 18.100 19.000 0.054 0.000 0.822 82 A HN 0.102 nan 8.150 nan 0.000 0.444 83 V N 0.904 120.837 119.914 0.032 0.000 2.282 83 V HA -0.291 3.786 4.120 -0.072 0.000 0.249 83 V C 3.023 179.132 176.094 0.025 0.000 1.057 83 V CA 2.611 64.909 62.300 -0.003 0.000 1.032 83 V CB -0.875 30.866 31.823 -0.137 0.000 0.645 83 V HN 0.853 nan 8.190 nan 0.000 0.447 84 S N -1.194 114.512 115.700 0.009 0.000 2.461 84 S HA -0.108 4.319 4.470 -0.072 0.000 0.228 84 S C 1.931 176.537 174.600 0.011 0.000 1.005 84 S CA 0.625 58.842 58.200 0.027 0.000 0.942 84 S CB -0.160 63.057 63.200 0.028 0.000 0.776 84 S HN 0.469 nan 8.310 nan 0.000 0.514 85 K N 0.697 121.065 120.400 -0.053 0.000 2.044 85 K HA 0.072 4.349 4.320 -0.072 0.000 0.204 85 K C 1.823 178.375 176.600 -0.081 0.000 1.049 85 K CA 1.175 57.405 56.287 -0.095 0.000 0.945 85 K CB -0.815 31.571 32.500 -0.190 0.000 0.724 85 K HN 0.474 nan 8.250 nan 0.000 0.440 86 Y N 1.919 122.209 120.300 -0.017 0.000 2.207 86 Y HA -0.200 4.305 4.550 -0.076 0.000 0.287 86 Y C 2.604 178.511 175.900 0.013 0.000 1.156 86 Y CA 1.358 59.444 58.100 -0.022 0.000 1.182 86 Y CB -1.086 37.347 38.460 -0.045 0.000 0.979 86 Y HN 0.096 nan 8.280 nan 0.000 0.521 87 T N -0.181 114.473 114.554 0.166 0.000 2.708 87 T HA -0.226 4.080 4.350 -0.072 0.000 0.266 87 T C 2.038 176.804 174.700 0.109 0.000 1.037 87 T CA 1.660 63.838 62.100 0.130 0.000 1.146 87 T CB -0.387 68.549 68.868 0.114 0.000 0.865 87 T HN 0.277 nan 8.240 nan 0.000 0.435 88 M N 0.790 120.440 119.600 0.083 0.000 2.159 88 M HA -0.063 4.373 4.480 -0.072 0.000 0.263 88 M C 2.690 179.049 176.300 0.098 0.000 1.063 88 M CA 1.398 56.742 55.300 0.074 0.000 1.110 88 M CB -0.365 32.265 32.600 0.049 0.000 1.374 88 M HN 0.317 nan 8.290 nan 0.000 0.411 89 A N 0.162 123.047 122.820 0.109 0.000 1.930 89 A HA -0.106 4.171 4.320 -0.072 0.000 0.217 89 A C 2.041 179.797 177.584 0.286 0.000 1.175 89 A CA 1.280 53.417 52.037 0.166 0.000 0.627 89 A CB -0.756 18.282 19.000 0.063 0.000 0.815 89 A HN 0.458 nan 8.150 nan 0.000 0.443 90 L N -1.063 120.285 121.223 0.208 0.000 2.109 90 L HA -0.197 4.100 4.340 -0.072 0.000 0.207 90 L C 2.828 179.761 176.870 0.105 0.000 1.086 90 L CA 1.191 56.131 54.840 0.167 0.000 0.760 90 L CB -0.504 41.634 42.059 0.131 0.000 0.910 90 L HN 0.460 nan 8.230 nan 0.000 0.437 91 Q N -0.493 119.365 119.800 0.097 0.000 2.096 91 Q HA -0.306 3.990 4.340 -0.072 0.000 0.204 91 Q C 2.197 178.230 176.000 0.055 0.000 0.982 91 Q CA 1.882 57.725 55.803 0.066 0.000 0.850 91 Q CB -0.083 28.694 28.738 0.064 0.000 0.901 91 Q HN 0.354 nan 8.270 nan 0.000 0.422 92 Q N 0.850 120.702 119.800 0.087 0.000 2.083 92 Q HA -0.125 4.171 4.340 -0.072 0.000 0.198 92 Q C 1.811 177.801 176.000 -0.017 0.000 0.969 92 Q CA 1.287 57.135 55.803 0.074 0.000 0.838 92 Q CB 0.030 28.861 28.738 0.155 0.000 0.900 92 Q HN -0.025 nan 8.270 nan 0.000 0.436 93 K N 0.514 120.872 120.400 -0.070 0.000 2.152 93 K HA -0.133 4.143 4.320 -0.072 0.000 0.206 93 K C 1.434 177.933 176.600 -0.168 0.000 1.048 93 K CA 1.262 57.355 56.287 -0.323 0.000 0.933 93 K CB 0.033 32.346 32.500 -0.312 0.000 0.721 93 K HN 0.228 nan 8.250 nan 0.000 0.447 94 K N -0.533 119.826 120.400 -0.068 0.000 2.487 94 K HA 0.059 4.335 4.320 -0.072 0.000 0.192 94 K C 1.258 177.837 176.600 -0.034 0.000 1.027 94 K CA 0.372 56.633 56.287 -0.042 0.000 1.054 94 K CB 0.295 32.789 32.500 -0.010 0.000 0.824 94 K HN 0.038 nan 8.250 nan 0.000 0.510 95 A N 0.738 123.537 122.820 -0.036 0.000 2.307 95 A HA 0.204 4.481 4.320 -0.072 0.000 0.218 95 A C 0.562 178.125 177.584 -0.034 0.000 1.228 95 A CA -0.018 52.005 52.037 -0.022 0.000 0.857 95 A CB 0.015 19.013 19.000 -0.003 0.000 0.897 95 A HN 0.061 nan 8.150 nan 0.000 0.495 118 L N 3.645 124.930 121.223 0.102 0.000 2.615 118 L HA 0.224 4.520 4.340 -0.072 0.000 0.271 118 L C -2.192 174.786 176.870 0.181 0.000 1.183 118 L CA -0.326 54.616 54.840 0.170 0.000 0.933 118 L CB -0.396 41.761 42.059 0.163 0.000 1.199 118 L HN 0.159 nan 8.230 nan 0.000 0.487 119 P HA -0.052 nan 4.420 nan 0.000 0.263 119 P C -0.199 177.218 177.300 0.196 0.000 1.175 119 P CA 0.037 63.205 63.100 0.114 0.000 0.761 119 P CB 0.461 32.148 31.700 -0.022 0.000 0.794 120 S N 1.582 117.347 115.700 0.108 0.000 2.548 120 S HA 0.072 4.498 4.470 -0.072 0.000 0.277 120 S C 1.298 175.955 174.600 0.096 0.000 1.315 120 S CA -0.494 57.756 58.200 0.084 0.000 1.050 120 S CB 0.667 63.889 63.200 0.037 0.000 0.918 120 S HN 0.554 nan 8.310 nan 0.000 0.497 121 E N 1.547 121.795 120.200 0.081 0.000 2.136 121 E HA -0.258 4.049 4.350 -0.072 0.000 0.208 121 E C 1.405 178.038 176.600 0.055 0.000 1.035 121 E CA 2.054 58.498 56.400 0.074 0.000 0.838 121 E CB -0.240 29.478 29.700 0.029 0.000 0.748 121 E HN 0.852 nan 8.360 nan 0.000 0.459 122 I N 1.395 121.987 120.570 0.036 0.000 2.142 122 I HA -0.299 3.828 4.170 -0.072 0.000 0.240 122 I C 2.451 178.588 176.117 0.034 0.000 1.078 122 I CA 1.828 63.146 61.300 0.029 0.000 1.343 122 I CB -0.429 37.577 38.000 0.011 0.000 1.046 122 I HN 0.242 nan 8.210 nan 0.000 0.405 123 E N 0.122 120.331 120.200 0.016 0.000 2.150 123 E HA -0.158 4.149 4.350 -0.072 0.000 0.193 123 E C 2.151 178.745 176.600 -0.009 0.000 0.985 123 E CA 1.501 57.904 56.400 0.005 0.000 0.814 123 E CB -0.598 29.089 29.700 -0.021 0.000 0.752 123 E HN 0.352 nan 8.360 nan 0.000 0.466 124 V N 1.849 121.750 119.914 -0.022 0.000 2.270 124 V HA -0.235 3.842 4.120 -0.072 0.000 0.245 124 V C 2.410 178.396 176.094 -0.180 0.000 1.043 124 V CA 2.076 64.306 62.300 -0.117 0.000 1.014 124 V CB -0.550 31.290 31.823 0.027 0.000 0.645 124 V HN 0.199 nan 8.190 nan 0.000 0.447 125 K N -0.891 119.482 120.400 -0.044 0.000 2.113 125 K HA -0.258 4.018 4.320 -0.072 0.000 0.208 125 K C 2.170 178.742 176.600 -0.046 0.000 1.047 125 K CA 2.220 58.492 56.287 -0.025 0.000 0.928 125 K CB -0.404 32.115 32.500 0.032 0.000 0.716 125 K HN 0.593 nan 8.250 nan 0.000 0.446 126 Y N 1.988 122.206 120.300 -0.137 0.000 2.114 126 Y HA -0.233 4.277 4.550 -0.067 0.000 0.284 126 Y C 1.865 177.644 175.900 -0.201 0.000 1.143 126 Y CA 1.641 59.661 58.100 -0.133 0.000 1.135 126 Y CB 0.043 38.434 38.460 -0.115 0.000 0.980 126 Y HN -0.104 nan 8.280 nan 0.000 0.499 127 K N -0.336 119.878 120.400 -0.309 0.000 2.057 127 K HA -0.192 4.085 4.320 -0.072 0.000 0.207 127 K C 1.940 178.213 176.600 -0.546 0.000 1.049 127 K CA 1.452 57.406 56.287 -0.556 0.000 0.931 127 K CB -0.525 31.514 32.500 -0.768 0.000 0.714 127 K HN 0.283 nan 8.250 nan 0.000 0.440 128 L N 1.376 122.254 121.223 -0.576 0.000 2.013 128 L HA -0.201 4.096 4.340 -0.072 0.000 0.212 128 L C 2.201 178.930 176.870 -0.236 0.000 1.073 128 L CA 2.014 56.634 54.840 -0.368 0.000 0.753 128 L CB -0.841 41.093 42.059 -0.208 0.000 0.890 128 L HN 0.156 nan 8.230 nan 0.000 0.432 129 A N -1.162 121.560 122.820 -0.164 0.000 1.933 129 A HA -0.212 4.065 4.320 -0.072 0.000 0.218 129 A C 2.191 179.691 177.584 -0.141 0.000 1.175 129 A CA 1.678 53.676 52.037 -0.066 0.000 0.628 129 A CB -0.601 18.322 19.000 -0.128 0.000 0.814 129 A HN 0.618 nan 8.150 nan 0.000 0.444 130 E N -0.733 119.293 120.200 -0.290 0.000 2.077 130 E HA -0.196 4.111 4.350 -0.072 0.000 0.193 130 E C 2.119 178.705 176.600 -0.022 0.000 0.989 130 E CA 1.342 57.633 56.400 -0.181 0.000 0.800 130 E CB -0.341 29.259 29.700 -0.167 0.000 0.746 130 E HN 0.704 nan 8.360 nan 0.000 0.452 131 C N 0.138 119.463 119.300 0.041 0.000 2.436 131 C HA -0.157 4.260 4.460 -0.072 0.000 0.277 131 C C 2.443 177.390 174.990 -0.071 0.000 1.241 131 C CA 0.624 59.670 59.018 0.047 0.000 1.721 131 C CB -1.181 26.604 27.740 0.075 0.000 2.043 131 C HN 0.501 nan 8.230 nan 0.000 0.472 132 Y N 1.005 121.293 120.300 -0.021 0.000 2.165 132 Y HA -0.256 4.302 4.550 0.014 0.000 0.286 132 Y C 2.823 178.669 175.900 -0.091 0.000 1.155 132 Y CA 1.670 59.744 58.100 -0.044 0.000 1.164 132 Y CB -0.630 37.807 38.460 -0.038 0.000 0.978 132 Y HN 0.352 nan 8.280 nan 0.000 0.513 133 T N -0.649 113.927 114.554 0.037 0.000 2.746 133 T HA -0.162 4.144 4.350 -0.072 0.000 0.267 133 T C 1.983 176.618 174.700 -0.110 0.000 1.039 133 T CA 1.483 63.556 62.100 -0.044 0.000 1.142 133 T CB -0.610 68.211 68.868 -0.078 0.000 0.866 133 T HN 0.108 nan 8.240 nan 0.000 0.444 134 V N 1.581 121.364 119.914 -0.218 0.000 2.427 134 V HA -0.041 4.036 4.120 -0.072 0.000 0.248 134 V C 2.239 178.166 176.094 -0.278 0.000 1.051 134 V CA 1.263 63.340 62.300 -0.371 0.000 1.048 134 V CB -0.706 30.594 31.823 -0.871 0.000 0.666 134 V HN 0.461 nan 8.190 nan 0.000 0.456 135 L N -0.403 120.710 121.223 -0.184 0.000 2.622 135 L HA 0.036 4.332 4.340 -0.072 0.000 0.233 135 L C 1.261 178.115 176.870 -0.026 0.000 1.156 135 L CA 0.530 55.332 54.840 -0.063 0.000 0.866 135 L CB -0.687 41.391 42.059 0.032 0.000 0.980 135 L HN 0.374 nan 8.230 nan 0.000 0.448 136 K N 0.291 120.664 120.400 -0.044 0.000 3.088 136 K HA -0.271 4.006 4.320 -0.072 0.000 0.273 136 K C 0.501 177.095 176.600 -0.010 0.000 1.111 136 K CA 0.606 56.875 56.287 -0.029 0.000 0.803 136 K CB -1.168 31.314 32.500 -0.030 0.000 1.226 136 K HN 0.340 nan 8.250 nan 0.000 0.485 137 Q N 0.737 120.546 119.800 0.015 0.000 3.091 137 Q HA 0.064 4.361 4.340 -0.072 0.000 0.301 137 Q C -0.045 175.923 176.000 -0.052 0.000 1.337 137 Q CA -0.239 55.562 55.803 -0.003 0.000 1.083 137 Q CB 0.517 29.291 28.738 0.059 0.000 1.477 137 Q HN 0.138 nan 8.270 nan 0.000 0.537 138 D N 0.525 120.898 120.400 -0.045 0.000 2.178 138 D HA -0.205 4.392 4.640 -0.072 0.000 0.201 138 D C 1.354 177.609 176.300 -0.075 0.000 0.980 138 D CA 1.004 54.974 54.000 -0.050 0.000 0.842 138 D CB 0.197 40.980 40.800 -0.029 0.000 0.948 138 D HN 0.378 nan 8.370 nan 0.000 0.472 139 K N 0.529 120.875 120.400 -0.089 0.000 2.057 139 K HA -0.159 4.118 4.320 -0.072 0.000 0.207 139 K C 0.948 177.447 176.600 -0.167 0.000 1.049 139 K CA 1.322 57.552 56.287 -0.095 0.000 0.931 139 K CB 0.146 32.597 32.500 -0.081 0.000 0.714 139 K HN -0.031 nan 8.250 nan 0.000 0.440 140 D N 0.282 120.488 120.400 -0.324 0.000 2.194 140 D HA -0.044 4.553 4.640 -0.072 0.000 0.204 140 D C 1.765 177.786 176.300 -0.464 0.000 0.964 140 D CA 1.040 54.689 54.000 -0.585 0.000 0.846 140 D CB -0.087 39.954 40.800 -1.265 0.000 0.962 140 D HN 0.335 nan 8.370 nan 0.000 0.490 141 A N 1.257 123.920 122.820 -0.262 0.000 1.845 141 A HA -0.156 4.120 4.320 -0.072 0.000 0.215 141 A C 2.353 179.914 177.584 -0.038 0.000 1.195 141 A CA 1.022 53.053 52.037 -0.010 0.000 0.616 141 A CB -0.865 18.142 19.000 0.013 0.000 0.832 141 A HN 0.168 nan 8.150 nan 0.000 0.443 142 I N -0.103 120.431 120.570 -0.061 0.000 2.151 142 I HA -0.352 3.774 4.170 -0.072 0.000 0.243 142 I C 2.999 179.114 176.117 -0.003 0.000 1.080 142 I CA 1.239 62.521 61.300 -0.031 0.000 1.339 142 I CB -0.562 37.451 38.000 0.022 0.000 1.039 142 I HN 0.397 nan 8.210 nan 0.000 0.409 143 A N 1.093 123.896 122.820 -0.027 0.000 1.883 143 A HA -0.219 4.057 4.320 -0.072 0.000 0.217 143 A C 2.341 179.931 177.584 0.010 0.000 1.186 143 A CA 1.605 53.634 52.037 -0.013 0.000 0.624 143 A CB -0.712 18.259 19.000 -0.048 0.000 0.822 143 A HN 0.331 nan 8.150 nan 0.000 0.444 144 I N -0.145 120.435 120.570 0.017 0.000 2.226 144 I HA -0.189 3.938 4.170 -0.072 0.000 0.245 144 I C 2.405 178.547 176.117 0.043 0.000 1.100 144 I CA 1.341 62.672 61.300 0.051 0.000 1.374 144 I CB -0.879 37.185 38.000 0.107 0.000 1.057 144 I HN 0.321 nan 8.210 nan 0.000 0.413 145 L N -0.227 121.015 121.223 0.030 0.000 2.068 145 L HA -0.179 4.118 4.340 -0.072 0.000 0.204 145 L C 2.133 179.027 176.870 0.040 0.000 1.076 145 L CA 1.510 56.369 54.840 0.031 0.000 0.753 145 L CB -0.715 41.347 42.059 0.006 0.000 0.910 145 L HN 0.186 nan 8.230 nan 0.000 0.439 146 D N 0.283 120.711 120.400 0.047 0.000 2.311 146 D HA -0.158 4.439 4.640 -0.072 0.000 0.212 146 D C 1.992 178.322 176.300 0.049 0.000 0.972 146 D CA 1.144 55.185 54.000 0.068 0.000 0.887 146 D CB 0.095 40.948 40.800 0.087 0.000 0.915 146 D HN 0.251 nan 8.370 nan 0.000 0.497 147 G N -0.349 108.475 108.800 0.040 0.000 2.623 147 G HA2 0.053 3.970 3.960 -0.072 0.000 0.214 147 G HA3 0.053 3.970 3.960 -0.072 0.000 0.214 147 G C 0.695 175.614 174.900 0.032 0.000 1.138 147 G CA -0.244 44.876 45.100 0.034 0.000 0.794 147 G HN 0.294 nan 8.290 nan 0.000 0.535 148 I N 2.331 122.922 120.570 0.036 0.000 2.396 148 I HA 0.177 4.304 4.170 -0.072 0.000 0.289 148 I C -2.006 174.129 176.117 0.029 0.000 1.056 148 I CA -1.989 59.330 61.300 0.032 0.000 1.365 148 I CB 1.323 39.344 38.000 0.035 0.000 1.407 148 I HN -0.114 nan 8.210 nan 0.000 0.509 149 P HA -0.072 nan 4.420 nan 0.000 0.264 149 P C 0.798 178.111 177.300 0.022 0.000 1.179 149 P CA 0.196 63.308 63.100 0.020 0.000 0.763 149 P CB 0.535 32.244 31.700 0.014 0.000 0.806 150 S N 3.949 119.663 115.700 0.024 0.000 2.368 150 S HA -0.273 4.154 4.470 -0.072 0.000 0.226 150 S C 1.785 176.396 174.600 0.017 0.000 1.044 150 S CA 0.997 59.212 58.200 0.025 0.000 1.062 150 S CB -0.706 62.509 63.200 0.024 0.000 0.931 150 S HN 0.316 nan 8.310 nan 0.000 0.440 151 R N 1.653 122.161 120.500 0.013 0.000 2.133 151 R HA -0.078 4.218 4.340 -0.072 0.000 0.247 151 R C 2.165 178.469 176.300 0.006 0.000 1.151 151 R CA 1.851 57.956 56.100 0.008 0.000 0.971 151 R CB -0.856 29.447 30.300 0.006 0.000 0.866 151 R HN 0.726 nan 8.270 nan 0.000 0.447 152 Q N -0.050 119.754 119.800 0.007 0.000 2.319 152 Q HA 0.112 4.409 4.340 -0.072 0.000 0.202 152 Q C -0.159 175.842 176.000 0.002 0.000 0.896 152 Q CA -0.102 55.703 55.803 0.003 0.000 0.942 152 Q CB 0.529 29.270 28.738 0.005 0.000 1.083 152 Q HN 0.133 nan 8.270 nan 0.000 0.510 153 R N 1.925 122.430 120.500 0.007 0.000 2.347 153 R HA 0.122 4.419 4.340 -0.072 0.000 0.304 153 R C 0.327 176.623 176.300 -0.008 0.000 1.072 153 R CA 0.119 56.224 56.100 0.008 0.000 0.980 153 R CB 0.387 30.700 30.300 0.022 0.000 0.986 153 R HN 0.058 nan 8.270 nan 0.000 0.448 154 T N 0.082 114.620 114.554 -0.027 0.000 2.899 154 T HA 0.197 4.504 4.350 -0.072 0.000 0.284 154 T C -1.773 172.900 174.700 -0.046 0.000 1.004 154 T CA -1.890 60.179 62.100 -0.052 0.000 1.043 154 T CB 1.410 70.216 68.868 -0.103 0.000 1.013 154 T HN 0.179 nan 8.240 nan 0.000 0.518 155 P HA -0.124 nan 4.420 nan 0.000 0.214 155 P C 1.649 178.925 177.300 -0.040 0.000 1.163 155 P CA 1.288 64.368 63.100 -0.033 0.000 0.889 155 P CB 0.036 31.715 31.700 -0.035 0.000 0.790 156 K N -0.636 119.706 120.400 -0.097 0.000 2.049 156 K HA -0.217 4.060 4.320 -0.072 0.000 0.219 156 K C 2.098 178.696 176.600 -0.003 0.000 1.056 156 K CA 1.822 58.026 56.287 -0.138 0.000 0.946 156 K CB -0.872 31.357 32.500 -0.451 0.000 0.723 156 K HN 0.134 nan 8.250 nan 0.000 0.453 157 I N 1.162 121.718 120.570 -0.023 0.000 2.179 157 I HA -0.297 3.830 4.170 -0.072 0.000 0.242 157 I C 1.920 178.082 176.117 0.076 0.000 1.088 157 I CA 1.057 62.435 61.300 0.130 0.000 1.357 157 I CB -0.305 37.745 38.000 0.083 0.000 1.051 157 I HN 0.216 nan 8.210 nan 0.000 0.409 158 N N 0.481 119.201 118.700 0.032 0.000 2.223 158 N HA -0.200 4.497 4.740 -0.072 0.000 0.185 158 N C 1.793 177.313 175.510 0.017 0.000 1.016 158 N CA 1.265 54.329 53.050 0.024 0.000 0.863 158 N CB -0.303 38.198 38.487 0.024 0.000 0.983 158 N HN 0.352 nan 8.380 nan 0.000 0.429 159 M N 0.232 119.847 119.600 0.026 0.000 2.086 159 M HA -0.101 4.335 4.480 -0.072 0.000 0.261 159 M C 1.994 178.302 176.300 0.012 0.000 1.067 159 M CA 1.250 56.565 55.300 0.025 0.000 1.116 159 M CB -0.022 32.599 32.600 0.036 0.000 1.348 159 M HN 0.123 nan 8.290 nan 0.000 0.407 160 L N 0.229 121.476 121.223 0.040 0.000 2.017 160 L HA -0.242 4.055 4.340 -0.072 0.000 0.208 160 L C 2.271 179.070 176.870 -0.119 0.000 1.073 160 L CA 1.455 56.291 54.840 -0.007 0.000 0.745 160 L CB -0.411 41.670 42.059 0.036 0.000 0.894 160 L HN 0.425 nan 8.230 nan 0.000 0.432 161 L N -0.349 120.777 121.223 -0.160 0.000 1.990 161 L HA -0.265 4.032 4.340 -0.072 0.000 0.213 161 L C 2.828 179.377 176.870 -0.535 0.000 1.072 161 L CA 1.503 56.092 54.840 -0.419 0.000 0.755 161 L CB -0.701 41.173 42.059 -0.308 0.000 0.889 161 L HN 0.333 nan 8.230 nan 0.000 0.432 162 A N -0.020 122.687 122.820 -0.189 0.000 1.948 162 A HA -0.250 4.027 4.320 -0.072 0.000 0.220 162 A C 1.957 179.523 177.584 -0.031 0.000 1.177 162 A CA 2.279 54.304 52.037 -0.020 0.000 0.636 162 A CB -0.623 18.401 19.000 0.039 0.000 0.815 162 A HN 0.490 nan 8.150 nan 0.000 0.449 163 N N -0.056 118.599 118.700 -0.075 0.000 2.216 163 N HA 0.002 4.699 4.740 -0.072 0.000 0.183 163 N C 1.484 176.953 175.510 -0.068 0.000 1.017 163 N CA 1.001 54.023 53.050 -0.046 0.000 0.861 163 N CB -0.442 38.021 38.487 -0.040 0.000 0.986 163 N HN 0.489 nan 8.380 nan 0.000 0.428 164 L N -0.455 120.668 121.223 -0.168 0.000 2.275 164 L HA -0.110 4.187 4.340 -0.072 0.000 0.215 164 L C 1.221 178.057 176.870 -0.056 0.000 1.119 164 L CA 0.833 55.575 54.840 -0.163 0.000 0.790 164 L CB -0.303 41.598 42.059 -0.264 0.000 0.919 164 L HN 0.190 nan 8.230 nan 0.000 0.443 165 Y N 0.028 120.327 120.300 -0.001 0.000 2.544 165 Y HA 0.056 4.559 4.550 -0.080 0.000 0.286 165 Y C 1.471 177.369 175.900 -0.003 0.000 1.141 165 Y CA -0.466 57.632 58.100 -0.003 0.000 1.299 165 Y CB -0.519 37.941 38.460 0.000 0.000 1.030 165 Y HN 0.094 nan 8.280 nan 0.000 0.543 166 K N 0.000 120.478 120.400 0.131 0.000 2.780 166 K HA 0.000 4.277 4.320 -0.072 0.000 0.191 166 K CA 0.000 56.333 56.287 0.077 0.000 0.838 166 K CB 0.000 32.528 32.500 0.047 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543