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 1sbz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLIVGXTGAT GAPLGVALLQ ALREXPNVET HLVXSKWAKT TIELETPYSA DATA SEQUENCE RDVAALADFS HNPADQAATI SSGSFRTDGX IVIPCSXKTL AGIRAGYADG DATA SEQUENCE LVGRAADVVL KEGRKLVLVP REXPLSTIHL ENXLALSRXG VAXVPPXPAF DATA SEQUENCE YNHPETVDDI VHHVVARVLD QFGLEHPXXX RWQGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.323 56.287 0.061 0.000 0.838 2 K CB 0.000 32.521 32.500 0.035 0.000 1.064 3 L N 4.524 125.773 121.223 0.043 0.000 2.362 3 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 3 L C -0.371 176.531 176.870 0.054 0.000 0.998 3 L CA -1.062 53.743 54.840 -0.059 0.000 0.820 3 L CB 1.623 43.543 42.059 -0.232 0.000 1.270 3 L HN 0.495 nan 8.230 nan 0.000 0.415 4 I N 3.444 124.027 120.570 0.022 0.000 2.395 4 I HA 0.251 4.420 4.170 -0.000 0.000 0.289 4 I C -0.349 175.794 176.117 0.042 0.000 1.023 4 I CA -0.508 60.834 61.300 0.069 0.000 1.350 4 I CB 1.606 39.623 38.000 0.027 0.000 1.409 4 I HN 0.200 nan 8.210 nan 0.000 0.507 5 V N 5.984 125.943 119.914 0.074 0.000 2.378 5 V HA 0.550 4.670 4.120 -0.000 0.000 0.288 5 V C 0.593 176.726 176.094 0.065 0.000 1.016 5 V CA -0.404 61.926 62.300 0.050 0.000 0.840 5 V CB 1.245 33.090 31.823 0.037 0.000 0.994 5 V HN 0.928 nan 8.190 nan 0.000 0.431 9 G N 0.846 109.722 108.800 0.126 0.000 3.414 9 G HA2 0.491 4.450 3.960 -0.000 0.000 0.258 9 G HA3 0.491 4.450 3.960 -0.000 0.000 0.258 9 G C 0.401 175.337 174.900 0.060 0.000 1.348 9 G CA 0.335 45.523 45.100 0.146 0.000 1.319 9 G HN 0.902 nan 8.290 nan 0.000 0.555 10 A N -0.084 122.758 122.820 0.036 0.000 2.293 10 A HA 0.676 4.996 4.320 -0.000 0.000 0.302 10 A C 0.707 178.303 177.584 0.021 0.000 1.119 10 A CA -0.268 51.773 52.037 0.006 0.000 0.823 10 A CB 0.646 19.640 19.000 -0.009 0.000 1.097 10 A HN 0.267 nan 8.150 nan 0.000 0.491 11 T N 0.196 114.755 114.554 0.009 0.000 2.928 11 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 11 T C 1.081 175.791 174.700 0.017 0.000 1.035 11 T CA 1.518 63.629 62.100 0.018 0.000 1.145 11 T CB -0.066 68.808 68.868 0.011 0.000 0.963 11 T HN 2.238 nan 8.240 nan 0.000 0.545 12 G N 2.582 111.397 108.800 0.025 0.000 2.157 12 G HA2 0.067 4.026 3.960 -0.000 0.000 0.114 12 G HA3 0.067 4.026 3.960 -0.000 0.000 0.114 12 G C 0.926 175.844 174.900 0.031 0.000 1.041 12 G CA 0.214 45.327 45.100 0.021 0.000 0.714 12 G HN 1.129 nan 8.290 nan 0.000 0.492 13 A N 0.824 123.670 122.820 0.043 0.000 1.948 13 A HA 0.105 4.424 4.320 -0.000 0.000 0.220 13 A C 0.597 178.211 177.584 0.051 0.000 1.177 13 A CA 2.472 54.540 52.037 0.051 0.000 0.636 13 A CB -1.009 18.031 19.000 0.066 0.000 0.815 13 A HN 0.422 nan 8.150 nan 0.000 0.449 14 P HA -0.157 nan 4.420 nan 0.000 0.217 14 P C 1.312 178.631 177.300 0.031 0.000 1.148 14 P CA 0.915 64.045 63.100 0.051 0.000 0.828 14 P CB -0.153 31.567 31.700 0.032 0.000 0.783 15 L N -1.595 119.640 121.223 0.021 0.000 2.056 15 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 15 L C 2.657 179.545 176.870 0.030 0.000 1.078 15 L CA 1.824 56.675 54.840 0.019 0.000 0.749 15 L CB -1.556 40.512 42.059 0.014 0.000 0.901 15 L HN 0.059 nan 8.230 nan 0.000 0.433 16 G N -0.489 108.328 108.800 0.028 0.000 2.402 16 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 16 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 16 G C 1.604 176.510 174.900 0.010 0.000 1.162 16 G CA 0.751 45.865 45.100 0.024 0.000 0.777 16 G HN 0.148 nan 8.290 nan 0.000 0.539 17 V N 1.697 121.610 119.914 -0.001 0.000 2.287 17 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 17 V C 3.334 179.415 176.094 -0.022 0.000 1.053 17 V CA 2.114 64.382 62.300 -0.053 0.000 1.027 17 V CB -0.877 30.902 31.823 -0.073 0.000 0.646 17 V HN 0.460 nan 8.190 nan 0.000 0.447 18 A N -0.657 122.190 122.820 0.045 0.000 2.019 18 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 18 A C 2.172 179.831 177.584 0.124 0.000 1.164 18 A CA 1.916 54.027 52.037 0.123 0.000 0.644 18 A CB -0.468 18.635 19.000 0.173 0.000 0.805 18 A HN 0.505 nan 8.150 nan 0.000 0.449 19 L N -0.612 120.658 121.223 0.078 0.000 2.072 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 19 L C 2.277 179.169 176.870 0.036 0.000 1.079 19 L CA 1.326 56.209 54.840 0.071 0.000 0.752 19 L CB -0.213 41.875 42.059 0.049 0.000 0.906 19 L HN 0.385 nan 8.230 nan 0.000 0.436 20 L N -0.894 120.333 121.223 0.006 0.000 2.056 20 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 20 L C 2.634 179.485 176.870 -0.032 0.000 1.078 20 L CA 1.337 56.163 54.840 -0.023 0.000 0.749 20 L CB -0.602 41.428 42.059 -0.049 0.000 0.901 20 L HN 0.357 nan 8.230 nan 0.000 0.433 21 Q N -0.222 119.561 119.800 -0.028 0.000 2.084 21 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 21 Q C 2.449 178.433 176.000 -0.027 0.000 0.978 21 Q CA 1.676 57.462 55.803 -0.029 0.000 0.844 21 Q CB -0.298 28.437 28.738 -0.004 0.000 0.898 21 Q HN 0.566 nan 8.270 nan 0.000 0.426 22 A N 0.337 123.157 122.820 0.000 0.000 1.930 22 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 22 A C 1.895 179.450 177.584 -0.050 0.000 1.175 22 A CA 1.061 53.070 52.037 -0.047 0.000 0.627 22 A CB -0.297 18.739 19.000 0.061 0.000 0.815 22 A HN 0.228 nan 8.150 nan 0.000 0.443 23 L N -0.753 120.457 121.223 -0.021 0.000 2.217 23 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 23 L C 2.352 179.200 176.870 -0.037 0.000 1.107 23 L CA 1.487 56.310 54.840 -0.028 0.000 0.783 23 L CB -0.820 41.224 42.059 -0.025 0.000 0.919 23 L HN 0.383 nan 8.230 nan 0.000 0.442 24 R N 0.105 120.579 120.500 -0.043 0.000 2.148 24 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 24 R C 0.949 177.219 176.300 -0.049 0.000 1.103 24 R CA 0.807 56.879 56.100 -0.048 0.000 0.983 24 R CB -0.150 30.118 30.300 -0.053 0.000 0.874 24 R HN 0.228 nan 8.270 nan 0.000 0.451 28 N N 1.585 120.285 118.700 -0.001 0.000 2.375 28 N HA 0.183 4.923 4.740 -0.000 0.000 0.220 28 N C -0.514 175.003 175.510 0.012 0.000 1.170 28 N CA 0.101 53.156 53.050 0.008 0.000 0.833 28 N CB 0.011 38.503 38.487 0.007 0.000 1.069 28 N HN 0.066 nan 8.380 nan 0.000 0.479 29 V N 0.352 120.271 119.914 0.009 0.000 2.407 29 V HA 0.247 4.366 4.120 -0.000 0.000 0.291 29 V C -0.287 175.825 176.094 0.031 0.000 1.018 29 V CA -0.943 61.364 62.300 0.012 0.000 0.842 29 V CB 1.756 33.574 31.823 -0.010 0.000 0.996 29 V HN 0.275 nan 8.190 nan 0.000 0.426 30 E N 3.554 123.796 120.200 0.071 0.000 2.115 30 E HA 0.436 4.785 4.350 -0.000 0.000 0.282 30 E C -0.233 176.466 176.600 0.164 0.000 0.987 30 E CA -0.427 56.047 56.400 0.125 0.000 0.797 30 E CB 1.139 30.964 29.700 0.208 0.000 1.086 30 E HN 0.801 nan 8.360 nan 0.000 0.397 31 T N 1.743 116.356 114.554 0.099 0.000 2.829 31 T HA 0.330 4.679 4.350 -0.000 0.000 0.282 31 T C -0.276 174.491 174.700 0.113 0.000 0.990 31 T CA -0.784 61.385 62.100 0.114 0.000 1.028 31 T CB 1.002 69.893 68.868 0.039 0.000 0.951 31 T HN 0.423 nan 8.240 nan 0.000 0.460 32 H N 2.602 121.777 119.070 0.175 0.000 2.587 32 H HA 0.419 4.975 4.556 -0.000 0.000 0.325 32 H C -0.823 174.621 175.328 0.193 0.000 1.012 32 H CA -0.742 55.461 56.048 0.259 0.000 1.213 32 H CB 1.831 31.753 29.762 0.267 0.000 1.431 32 H HN 0.461 nan 8.280 nan 0.000 0.492 33 L N 4.682 126.050 121.223 0.242 0.000 2.307 33 L HA 0.423 4.762 4.340 -0.000 0.000 0.282 33 L C -0.776 176.205 176.870 0.185 0.000 1.051 33 L CA -0.272 54.660 54.840 0.153 0.000 0.804 33 L CB 1.078 43.174 42.059 0.061 0.000 1.197 33 L HN 0.309 nan 8.230 nan 0.000 0.431 37 K N 0.475 120.877 120.400 0.004 0.000 2.034 37 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 37 K C 1.155 177.650 176.600 -0.175 0.000 1.051 37 K CA 2.342 58.554 56.287 -0.124 0.000 0.931 37 K CB -0.369 32.010 32.500 -0.201 0.000 0.715 37 K HN 0.762 nan 8.250 nan 0.000 0.446 38 W N 0.265 121.576 121.300 0.019 0.000 2.519 38 W HA 0.049 4.709 4.660 -0.000 0.000 0.266 38 W C 2.322 178.852 176.519 0.019 0.000 1.253 38 W CA 0.642 57.998 57.345 0.019 0.000 1.274 38 W CB -0.023 29.448 29.460 0.019 0.000 1.114 38 W HN 0.273 nan 8.180 nan 0.000 0.596 39 A N 0.644 123.578 122.820 0.190 0.000 1.930 39 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 39 A C 1.864 179.497 177.584 0.083 0.000 1.175 39 A CA 1.582 53.693 52.037 0.124 0.000 0.627 39 A CB -0.507 18.547 19.000 0.090 0.000 0.815 39 A HN 0.276 nan 8.150 nan 0.000 0.443 40 K N -0.749 119.675 120.400 0.040 0.000 2.097 40 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 40 K C 2.036 178.648 176.600 0.021 0.000 1.049 40 K CA 1.777 58.071 56.287 0.011 0.000 0.933 40 K CB -0.378 32.101 32.500 -0.034 0.000 0.717 40 K HN 0.456 nan 8.250 nan 0.000 0.442 41 T N 0.454 115.024 114.554 0.027 0.000 2.777 41 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 41 T C 1.896 176.664 174.700 0.114 0.000 1.040 41 T CA 1.731 63.871 62.100 0.067 0.000 1.141 41 T CB -0.284 68.667 68.868 0.138 0.000 0.868 41 T HN 0.267 nan 8.240 nan 0.000 0.444 42 T N 1.966 116.604 114.554 0.139 0.000 2.857 42 T HA 0.100 4.449 4.350 -0.000 0.000 0.266 42 T C 1.992 176.744 174.700 0.087 0.000 1.048 42 T CA 0.686 62.856 62.100 0.116 0.000 1.139 42 T CB -0.345 68.595 68.868 0.119 0.000 0.874 42 T HN 0.290 nan 8.240 nan 0.000 0.455 43 I N 0.954 121.572 120.570 0.082 0.000 2.127 43 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 43 I C 2.650 178.818 176.117 0.085 0.000 1.075 43 I CA 1.525 62.876 61.300 0.084 0.000 1.334 43 I CB -0.282 37.763 38.000 0.075 0.000 1.040 43 I HN 0.278 nan 8.210 nan 0.000 0.405 44 E N 0.305 120.546 120.200 0.067 0.000 2.106 44 E HA -0.232 4.117 4.350 -0.000 0.000 0.192 44 E C 2.077 178.703 176.600 0.044 0.000 0.984 44 E CA 0.982 57.413 56.400 0.052 0.000 0.806 44 E CB -0.043 29.677 29.700 0.034 0.000 0.750 44 E HN 0.342 nan 8.360 nan 0.000 0.458 45 L N 0.821 122.076 121.223 0.053 0.000 2.156 45 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 45 L C 1.473 178.367 176.870 0.041 0.000 1.095 45 L CA 1.729 56.597 54.840 0.047 0.000 0.770 45 L CB 0.185 42.281 42.059 0.062 0.000 0.914 45 L HN -0.027 nan 8.230 nan 0.000 0.439 46 E N -1.130 119.101 120.200 0.050 0.000 2.460 46 E HA 0.099 4.448 4.350 -0.000 0.000 0.200 46 E C 0.278 176.907 176.600 0.049 0.000 1.011 46 E CA 0.577 57.004 56.400 0.046 0.000 0.912 46 E CB 0.387 30.117 29.700 0.050 0.000 0.953 46 E HN 0.595 nan 8.360 nan 0.000 0.494 47 T N -2.017 112.576 114.554 0.064 0.000 2.907 47 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 47 T C -2.312 172.376 174.700 -0.021 0.000 1.066 47 T CA -1.890 60.257 62.100 0.077 0.000 1.012 47 T CB 1.946 70.964 68.868 0.250 0.000 1.184 47 T HN -0.290 nan 8.240 nan 0.000 0.522 48 P HA 0.164 nan 4.420 nan 0.000 0.245 48 P C -0.627 176.458 177.300 -0.358 0.000 1.212 48 P CA 0.114 63.024 63.100 -0.317 0.000 0.774 48 P CB -0.283 31.146 31.700 -0.452 0.000 0.999 49 Y N 0.519 120.823 120.300 0.007 0.000 2.376 49 Y HA 0.359 4.909 4.550 -0.001 0.000 0.325 49 Y C 1.663 177.564 175.900 0.002 0.000 1.199 49 Y CA -0.694 57.408 58.100 0.004 0.000 1.206 49 Y CB 0.790 39.253 38.460 0.006 0.000 1.229 49 Y HN -0.150 nan 8.280 nan 0.000 0.480 50 S N 0.323 116.124 115.700 0.167 0.000 2.713 50 S HA 0.612 5.082 4.470 -0.000 0.000 0.277 50 S C 1.139 175.786 174.600 0.078 0.000 1.168 50 S CA -0.299 57.954 58.200 0.088 0.000 0.994 50 S CB 1.238 64.469 63.200 0.052 0.000 1.054 50 S HN 0.848 nan 8.310 nan 0.000 0.555 51 A N 1.287 124.131 122.820 0.039 0.000 1.883 51 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 51 A C 2.292 179.880 177.584 0.008 0.000 1.186 51 A CA 1.572 53.621 52.037 0.019 0.000 0.624 51 A CB -0.947 18.054 19.000 0.002 0.000 0.822 51 A HN 0.922 nan 8.150 nan 0.000 0.444 52 R N 0.033 120.537 120.500 0.007 0.000 2.096 52 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 52 R C 1.606 177.903 176.300 -0.005 0.000 1.127 52 R CA 1.336 57.433 56.100 -0.005 0.000 0.968 52 R CB -0.608 29.689 30.300 -0.005 0.000 0.861 52 R HN 0.439 nan 8.270 nan 0.000 0.440 53 D N 0.711 121.127 120.400 0.026 0.000 2.106 53 D HA -0.148 4.491 4.640 -0.000 0.000 0.191 53 D C 2.055 178.327 176.300 -0.047 0.000 0.997 53 D CA 1.421 55.442 54.000 0.035 0.000 0.834 53 D CB -0.276 40.622 40.800 0.164 0.000 0.956 53 D HN 0.045 nan 8.370 nan 0.000 0.448 54 V N 1.514 121.394 119.914 -0.058 0.000 2.358 54 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 54 V C 2.570 178.616 176.094 -0.079 0.000 1.047 54 V CA 1.696 63.931 62.300 -0.109 0.000 1.035 54 V CB -0.818 30.963 31.823 -0.071 0.000 0.658 54 V HN 0.184 nan 8.190 nan 0.000 0.452 55 A N 0.131 122.920 122.820 -0.052 0.000 1.978 55 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 55 A C 2.362 179.901 177.584 -0.076 0.000 1.170 55 A CA 2.023 54.027 52.037 -0.055 0.000 0.636 55 A CB -0.686 18.287 19.000 -0.046 0.000 0.810 55 A HN 0.595 nan 8.150 nan 0.000 0.448 56 A N -1.079 121.697 122.820 -0.073 0.000 2.067 56 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 56 A C 1.764 179.294 177.584 -0.091 0.000 1.158 56 A CA 1.237 53.225 52.037 -0.081 0.000 0.661 56 A CB -0.337 18.627 19.000 -0.059 0.000 0.801 56 A HN 0.369 nan 8.150 nan 0.000 0.452 57 L N -1.060 120.105 121.223 -0.096 0.000 2.376 57 L HA 0.175 4.515 4.340 -0.000 0.000 0.219 57 L C 1.333 178.153 176.870 -0.084 0.000 1.133 57 L CA 0.750 55.532 54.840 -0.097 0.000 0.816 57 L CB -1.188 40.798 42.059 -0.122 0.000 0.933 57 L HN 0.379 nan 8.230 nan 0.000 0.449 58 A N -1.462 121.306 122.820 -0.086 0.000 2.320 58 A HA 0.413 4.733 4.320 -0.000 0.000 0.334 58 A C 0.777 178.278 177.584 -0.138 0.000 1.147 58 A CA -0.572 51.417 52.037 -0.079 0.000 0.820 58 A CB 0.601 19.576 19.000 -0.042 0.000 1.218 58 A HN 0.144 nan 8.150 nan 0.000 0.482 59 D N 0.159 120.468 120.400 -0.152 0.000 2.144 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.199 59 D C -0.371 175.563 176.300 -0.609 0.000 0.984 59 D CA 1.919 55.730 54.000 -0.315 0.000 0.834 59 D CB -0.076 40.608 40.800 -0.194 0.000 0.955 59 D HN 0.452 nan 8.370 nan 0.000 0.465 60 F N -0.671 119.096 119.950 -0.305 0.000 2.565 60 F HA 0.346 4.872 4.527 -0.001 0.000 0.313 60 F C -0.033 175.561 175.800 -0.343 0.000 1.091 60 F CA -0.918 56.856 58.000 -0.377 0.000 0.915 60 F CB 2.343 41.032 39.000 -0.518 0.000 1.208 60 F HN -0.437 nan 8.300 nan 0.000 0.453 61 S N 2.321 117.888 115.700 -0.223 0.000 2.659 61 S HA 0.453 4.923 4.470 -0.000 0.000 0.312 61 S C -1.288 173.158 174.600 -0.255 0.000 1.114 61 S CA -0.564 57.536 58.200 -0.167 0.000 1.063 61 S CB 0.135 63.281 63.200 -0.091 0.000 0.996 61 S HN 0.589 nan 8.310 nan 0.000 0.478 62 H N 3.272 122.380 119.070 0.063 0.000 2.472 62 H HA 0.285 4.840 4.556 -0.000 0.000 0.338 62 H C 0.157 175.494 175.328 0.015 0.000 1.133 62 H CA -0.748 55.322 56.048 0.036 0.000 1.216 62 H CB 0.981 30.756 29.762 0.023 0.000 1.497 62 H HN 0.566 nan 8.280 nan 0.000 0.500 63 N N 3.671 122.438 118.700 0.112 0.000 2.454 63 N HA -0.031 4.709 4.740 -0.000 0.000 0.260 63 N C -1.534 174.008 175.510 0.053 0.000 1.218 63 N CA -1.057 52.027 53.050 0.057 0.000 0.904 63 N CB 1.156 39.662 38.487 0.032 0.000 1.065 63 N HN 0.383 nan 8.380 nan 0.000 0.462 64 P HA -0.080 nan 4.420 nan 0.000 0.225 64 P C 0.275 177.581 177.300 0.010 0.000 1.148 64 P CA 0.887 64.003 63.100 0.027 0.000 0.779 64 P CB 0.216 31.931 31.700 0.026 0.000 0.780 65 A N -0.711 122.113 122.820 0.006 0.000 2.348 65 A HA 0.085 4.405 4.320 -0.000 0.000 0.224 65 A C 0.769 178.346 177.584 -0.011 0.000 1.227 65 A CA 0.034 52.068 52.037 -0.005 0.000 0.885 65 A CB -0.545 18.452 19.000 -0.004 0.000 0.933 65 A HN -0.017 nan 8.150 nan 0.000 0.506 66 D N 0.559 120.957 120.400 -0.004 0.000 2.494 66 D HA 0.179 4.819 4.640 -0.000 0.000 0.217 66 D C 0.782 177.060 176.300 -0.036 0.000 1.153 66 D CA -0.123 53.872 54.000 -0.009 0.000 0.954 66 D CB 0.500 41.311 40.800 0.018 0.000 1.034 66 D HN 0.152 nan 8.370 nan 0.000 0.518 67 Q N 1.911 121.686 119.800 -0.043 0.000 2.482 67 Q HA 0.075 4.415 4.340 -0.000 0.000 0.209 67 Q C 0.924 176.885 176.000 -0.065 0.000 0.961 67 Q CA 0.242 56.009 55.803 -0.059 0.000 0.945 67 Q CB 0.547 29.252 28.738 -0.056 0.000 1.012 67 Q HN 0.543 nan 8.270 nan 0.000 0.515 68 A N 0.056 122.842 122.820 -0.057 0.000 2.387 68 A HA 0.492 4.811 4.320 -0.000 0.000 0.234 68 A C 0.947 178.481 177.584 -0.083 0.000 1.253 68 A CA 0.137 52.138 52.037 -0.060 0.000 0.894 68 A CB 0.116 19.094 19.000 -0.037 0.000 0.963 68 A HN 0.215 nan 8.150 nan 0.000 0.508 69 A N -0.086 122.669 122.820 -0.108 0.000 2.386 69 A HA 0.396 4.715 4.320 -0.000 0.000 0.246 69 A C 1.808 179.208 177.584 -0.307 0.000 1.089 69 A CA 0.551 52.490 52.037 -0.164 0.000 0.790 69 A CB -0.188 18.683 19.000 -0.214 0.000 1.042 69 A HN 0.822 nan 8.150 nan 0.000 0.497 70 T N -0.249 114.037 114.554 -0.447 0.000 2.684 70 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 70 T C 1.507 175.717 174.700 -0.817 0.000 1.036 70 T CA 1.968 63.614 62.100 -0.756 0.000 1.148 70 T CB -0.961 67.147 68.868 -1.267 0.000 0.863 70 T HN 0.894 nan 8.240 nan 0.000 0.436 71 I N 1.348 121.430 120.570 -0.813 0.000 3.334 71 I HA 0.096 4.265 4.170 -0.000 0.000 0.282 71 I C 2.246 178.201 176.117 -0.271 0.000 1.313 71 I CA 0.973 61.966 61.300 -0.513 0.000 1.396 71 I CB -0.671 37.011 38.000 -0.529 0.000 1.054 71 I HN 0.346 nan 8.210 nan 0.000 0.495 72 S N -0.313 115.235 115.700 -0.253 0.000 2.593 72 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 72 S C 0.895 175.438 174.600 -0.094 0.000 0.966 72 S CA -0.089 58.022 58.200 -0.149 0.000 0.914 72 S CB -0.199 62.919 63.200 -0.136 0.000 0.776 72 S HN 0.491 nan 8.310 nan 0.000 0.523 73 S N -0.464 115.186 115.700 -0.083 0.000 2.501 73 S HA 0.642 5.112 4.470 -0.000 0.000 0.301 73 S C 1.075 175.686 174.600 0.018 0.000 1.096 73 S CA -0.225 57.960 58.200 -0.025 0.000 1.063 73 S CB 1.241 64.433 63.200 -0.012 0.000 1.042 73 S HN 0.367 nan 8.310 nan 0.000 0.494 74 G N 1.811 110.619 108.800 0.013 0.000 2.534 74 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.217 74 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.217 74 G C 1.420 176.334 174.900 0.023 0.000 1.128 74 G CA 0.746 45.856 45.100 0.017 0.000 0.784 74 G HN 0.903 nan 8.290 nan 0.000 0.542 75 S N -0.320 115.401 115.700 0.035 0.000 2.453 75 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 75 S C 0.848 175.476 174.600 0.047 0.000 1.005 75 S CA -0.294 57.924 58.200 0.030 0.000 0.949 75 S CB -0.271 62.948 63.200 0.031 0.000 0.774 75 S HN 0.166 nan 8.310 nan 0.000 0.510 76 F N 4.339 124.244 119.950 -0.074 0.000 2.439 76 F HA 0.398 4.925 4.527 -0.001 0.000 0.356 76 F C 0.707 176.446 175.800 -0.101 0.000 1.161 76 F CA -1.192 56.750 58.000 -0.097 0.000 1.151 76 F CB 0.363 39.280 39.000 -0.138 0.000 1.222 76 F HN -0.012 nan 8.300 nan 0.000 0.558 77 R N 4.599 124.844 120.500 -0.426 0.000 2.449 77 R HA 0.197 4.537 4.340 -0.000 0.000 0.296 77 R C -0.198 175.878 176.300 -0.374 0.000 1.047 77 R CA 0.587 56.502 56.100 -0.307 0.000 1.018 77 R CB 0.460 30.619 30.300 -0.235 0.000 0.962 77 R HN 0.834 nan 8.270 nan 0.000 0.428 78 T N -0.550 113.907 114.554 -0.162 0.000 2.864 78 T HA 0.277 4.627 4.350 -0.000 0.000 0.289 78 T C 0.072 174.755 174.700 -0.027 0.000 1.082 78 T CA -0.868 61.174 62.100 -0.097 0.000 1.009 78 T CB 1.596 70.441 68.868 -0.038 0.000 1.234 78 T HN 0.464 nan 8.240 nan 0.000 0.526 79 D N -0.477 119.930 120.400 0.012 0.000 2.349 79 D HA 0.505 5.145 4.640 -0.000 0.000 0.214 79 D C 0.869 177.287 176.300 0.196 0.000 1.063 79 D CA 0.827 54.878 54.000 0.085 0.000 0.847 79 D CB 0.362 41.217 40.800 0.092 0.000 0.933 79 D HN 1.051 nan 8.370 nan 0.000 0.513 83 V N 6.573 126.532 119.914 0.075 0.000 2.334 83 V HA 0.574 4.693 4.120 -0.000 0.000 0.281 83 V C -0.316 175.809 176.094 0.052 0.000 1.016 83 V CA -0.448 61.887 62.300 0.057 0.000 0.832 83 V CB 1.839 33.693 31.823 0.051 0.000 0.999 83 V HN 0.556 nan 8.190 nan 0.000 0.439 84 I N 7.916 128.514 120.570 0.047 0.000 2.571 84 I HA 0.557 4.727 4.170 -0.000 0.000 0.286 84 I C -2.517 173.622 176.117 0.037 0.000 1.134 84 I CA -1.907 59.417 61.300 0.041 0.000 1.052 84 I CB 3.064 41.090 38.000 0.043 0.000 1.237 84 I HN 0.466 nan 8.210 nan 0.000 0.435 85 P HA 0.167 nan 4.420 nan 0.000 0.276 85 P C -1.123 176.193 177.300 0.027 0.000 1.261 85 P CA -0.453 62.663 63.100 0.027 0.000 0.800 85 P CB 1.479 33.191 31.700 0.020 0.000 1.066 86 C N 1.776 121.087 119.300 0.018 0.000 2.281 86 C HA 0.491 4.951 4.460 -0.000 0.000 0.323 86 C C 1.157 176.144 174.990 -0.005 0.000 1.270 86 C CA -0.068 58.960 59.018 0.016 0.000 1.559 86 C CB -0.831 26.920 27.740 0.019 0.000 2.239 86 C HN 0.733 nan 8.230 nan 0.000 0.488 90 T N 2.661 117.241 114.554 0.043 0.000 2.777 90 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 90 T C 1.447 176.175 174.700 0.048 0.000 1.040 90 T CA 1.301 63.432 62.100 0.052 0.000 1.141 90 T CB -0.216 68.681 68.868 0.048 0.000 0.868 90 T HN 0.249 nan 8.240 nan 0.000 0.444 91 L N 1.534 122.778 121.223 0.035 0.000 2.042 91 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 91 L C 2.566 179.466 176.870 0.050 0.000 1.076 91 L CA 2.358 57.220 54.840 0.036 0.000 0.749 91 L CB -1.432 40.640 42.059 0.021 0.000 0.893 91 L HN 0.264 nan 8.230 nan 0.000 0.432 92 A N -0.294 122.561 122.820 0.058 0.000 1.930 92 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 92 A C 2.376 180.004 177.584 0.073 0.000 1.175 92 A CA 1.380 53.455 52.037 0.064 0.000 0.627 92 A CB -1.213 17.826 19.000 0.065 0.000 0.815 92 A HN 0.511 nan 8.150 nan 0.000 0.443 93 G N 0.152 109.006 108.800 0.089 0.000 2.418 93 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 93 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 93 G C 1.523 176.485 174.900 0.102 0.000 1.158 93 G CA 1.165 46.342 45.100 0.128 0.000 0.771 93 G HN 0.473 nan 8.290 nan 0.000 0.545 94 I N 0.006 120.618 120.570 0.070 0.000 2.179 94 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 94 I C 2.888 179.036 176.117 0.052 0.000 1.088 94 I CA 0.910 62.242 61.300 0.053 0.000 1.357 94 I CB -0.226 37.799 38.000 0.042 0.000 1.051 94 I HN 0.062 nan 8.210 nan 0.000 0.409 95 R N 1.668 122.198 120.500 0.051 0.000 2.081 95 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 95 R C 2.162 178.490 176.300 0.046 0.000 1.131 95 R CA 1.991 58.117 56.100 0.043 0.000 0.960 95 R CB -0.440 29.884 30.300 0.040 0.000 0.856 95 R HN 0.369 nan 8.270 nan 0.000 0.436 96 A N -0.630 122.226 122.820 0.060 0.000 2.014 96 A HA 0.096 4.415 4.320 -0.000 0.000 0.218 96 A C 1.540 179.176 177.584 0.086 0.000 1.163 96 A CA 1.440 53.516 52.037 0.065 0.000 0.652 96 A CB -0.404 18.637 19.000 0.069 0.000 0.808 96 A HN 0.593 nan 8.150 nan 0.000 0.449 97 G N -2.867 105.988 108.800 0.092 0.000 2.136 97 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.242 97 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.242 97 G C 0.085 175.058 174.900 0.122 0.000 0.989 97 G CA 0.325 45.475 45.100 0.083 0.000 0.682 97 G HN 0.796 nan 8.290 nan 0.000 0.522 98 Y N 1.456 121.764 120.300 0.012 0.000 2.570 98 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 98 Y C 1.073 176.981 175.900 0.013 0.000 1.284 98 Y CA -0.795 57.312 58.100 0.012 0.000 1.761 98 Y CB -0.231 38.237 38.460 0.014 0.000 1.724 98 Y HN 0.514 nan 8.280 nan 0.000 0.455 99 A N 3.620 126.319 122.820 -0.201 0.000 3.063 99 A HA 0.098 4.418 4.320 -0.000 0.000 0.263 99 A C 1.362 178.775 177.584 -0.284 0.000 1.736 99 A CA -0.022 51.910 52.037 -0.176 0.000 1.408 99 A CB -0.596 18.347 19.000 -0.095 0.000 1.108 99 A HN 0.754 nan 8.150 nan 0.000 0.621 100 D N 1.399 121.565 120.400 -0.390 0.000 2.183 100 D HA 0.076 4.716 4.640 -0.000 0.000 0.203 100 D C 1.107 177.315 176.300 -0.155 0.000 0.969 100 D CA 1.851 55.634 54.000 -0.361 0.000 0.842 100 D CB 0.221 40.820 40.800 -0.334 0.000 0.957 100 D HN 0.532 nan 8.370 nan 0.000 0.484 101 G N -1.094 107.649 108.800 -0.095 0.000 3.140 101 G HA2 0.352 4.312 3.960 -0.000 0.000 0.271 101 G HA3 0.352 4.312 3.960 -0.000 0.000 0.271 101 G C 0.117 174.989 174.900 -0.046 0.000 1.370 101 G CA -0.437 44.634 45.100 -0.048 0.000 1.014 101 G HN 0.146 nan 8.290 nan 0.000 0.541 102 L N 0.127 121.332 121.223 -0.030 0.000 2.141 102 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 102 L C 2.788 179.641 176.870 -0.029 0.000 1.094 102 L CA 1.490 56.307 54.840 -0.039 0.000 0.763 102 L CB -0.326 41.712 42.059 -0.035 0.000 0.908 102 L HN 0.281 nan 8.230 nan 0.000 0.437 103 V N -0.096 119.816 119.914 -0.003 0.000 2.261 103 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 103 V C 2.593 178.689 176.094 0.003 0.000 1.047 103 V CA 1.940 64.246 62.300 0.010 0.000 1.015 103 V CB -1.618 30.224 31.823 0.031 0.000 0.642 103 V HN 0.596 nan 8.190 nan 0.000 0.446 104 G N -0.216 108.583 108.800 -0.002 0.000 2.418 104 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.217 104 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.217 104 G C 1.660 176.546 174.900 -0.023 0.000 1.158 104 G CA 1.133 46.229 45.100 -0.007 0.000 0.771 104 G HN 0.420 nan 8.290 nan 0.000 0.545 105 R N 1.218 121.692 120.500 -0.043 0.000 2.070 105 R HA 0.087 4.427 4.340 -0.000 0.000 0.233 105 R C 2.802 179.076 176.300 -0.043 0.000 1.137 105 R CA 2.015 58.085 56.100 -0.051 0.000 0.945 105 R CB -1.087 29.172 30.300 -0.067 0.000 0.845 105 R HN 0.235 nan 8.270 nan 0.000 0.430 106 A N 0.352 123.142 122.820 -0.049 0.000 1.883 106 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 106 A C 2.419 179.993 177.584 -0.017 0.000 1.186 106 A CA 2.117 54.125 52.037 -0.048 0.000 0.624 106 A CB -1.228 17.736 19.000 -0.061 0.000 0.822 106 A HN 0.533 nan 8.150 nan 0.000 0.444 107 A N -0.306 122.513 122.820 -0.003 0.000 1.902 107 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 107 A C 1.855 179.446 177.584 0.011 0.000 1.181 107 A CA 2.201 54.246 52.037 0.014 0.000 0.623 107 A CB -0.785 18.229 19.000 0.022 0.000 0.818 107 A HN 0.526 nan 8.150 nan 0.000 0.443 108 D N -0.782 119.619 120.400 0.002 0.000 2.149 108 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 108 D C 1.790 178.089 176.300 -0.001 0.000 0.990 108 D CA 1.396 55.397 54.000 0.002 0.000 0.839 108 D CB -0.010 40.786 40.800 -0.006 0.000 0.948 108 D HN 0.161 nan 8.370 nan 0.000 0.460 109 V N -0.517 119.392 119.914 -0.008 0.000 2.323 109 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 109 V C 2.566 178.662 176.094 0.003 0.000 1.041 109 V CA 1.028 63.323 62.300 -0.007 0.000 1.025 109 V CB -0.342 31.470 31.823 -0.019 0.000 0.656 109 V HN 0.121 nan 8.190 nan 0.000 0.451 110 V N 0.083 120.003 119.914 0.009 0.000 2.282 110 V HA -0.316 3.803 4.120 -0.000 0.000 0.249 110 V C 2.341 178.448 176.094 0.020 0.000 1.057 110 V CA 2.278 64.591 62.300 0.023 0.000 1.032 110 V CB -0.568 31.279 31.823 0.040 0.000 0.645 110 V HN 0.445 nan 8.190 nan 0.000 0.447 111 L N 0.296 121.530 121.223 0.017 0.000 2.017 111 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 111 L C 2.680 179.556 176.870 0.009 0.000 1.073 111 L CA 2.354 57.203 54.840 0.014 0.000 0.745 111 L CB -0.834 41.234 42.059 0.015 0.000 0.894 111 L HN 0.484 nan 8.230 nan 0.000 0.432 112 K N -0.379 120.025 120.400 0.007 0.000 2.211 112 K HA -0.151 4.168 4.320 -0.000 0.000 0.203 112 K C 1.441 178.043 176.600 0.003 0.000 1.050 112 K CA 1.169 57.458 56.287 0.004 0.000 0.945 112 K CB -0.105 32.397 32.500 0.002 0.000 0.732 112 K HN 0.230 nan 8.250 nan 0.000 0.451 113 E N 0.425 120.628 120.200 0.004 0.000 2.478 113 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 113 E C 0.919 177.521 176.600 0.003 0.000 1.045 113 E CA 0.798 57.200 56.400 0.002 0.000 0.868 113 E CB 0.418 30.119 29.700 0.002 0.000 0.885 113 E HN 0.646 nan 8.360 nan 0.000 0.505 114 G N 2.282 111.085 108.800 0.005 0.000 2.160 114 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 114 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 114 G C 0.189 175.093 174.900 0.007 0.000 1.022 114 G CA 0.421 45.523 45.100 0.004 0.000 0.741 114 G HN 0.205 nan 8.290 nan 0.000 0.508 115 R N -0.495 120.015 120.500 0.017 0.000 2.553 115 R HA 0.584 4.923 4.340 -0.000 0.000 0.263 115 R C 0.568 176.892 176.300 0.039 0.000 1.066 115 R CA -0.649 55.472 56.100 0.034 0.000 1.135 115 R CB 0.788 31.117 30.300 0.048 0.000 1.148 115 R HN 0.178 nan 8.270 nan 0.000 0.558 116 K N 1.753 122.190 120.400 0.062 0.000 2.316 116 K HA 0.150 4.470 4.320 -0.000 0.000 0.289 116 K C -1.118 175.545 176.600 0.104 0.000 1.070 116 K CA -0.332 55.963 56.287 0.014 0.000 0.928 116 K CB 0.455 32.867 32.500 -0.148 0.000 1.039 116 K HN 0.233 nan 8.250 nan 0.000 0.480 117 L N 5.827 127.083 121.223 0.056 0.000 2.296 117 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 117 L C -1.416 175.494 176.870 0.067 0.000 1.023 117 L CA -0.457 54.438 54.840 0.092 0.000 0.812 117 L CB 1.695 43.789 42.059 0.059 0.000 1.223 117 L HN 0.391 nan 8.230 nan 0.000 0.421 118 V N 6.346 126.340 119.914 0.134 0.000 2.409 118 V HA 0.481 4.600 4.120 -0.000 0.000 0.291 118 V C -0.505 175.648 176.094 0.098 0.000 1.020 118 V CA -0.612 61.751 62.300 0.105 0.000 0.848 118 V CB 1.562 33.491 31.823 0.176 0.000 0.990 118 V HN 0.495 nan 8.190 nan 0.000 0.430 119 L N 5.216 126.475 121.223 0.060 0.000 2.325 119 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 119 L C 0.055 176.950 176.870 0.041 0.000 1.023 119 L CA -0.234 54.635 54.840 0.049 0.000 0.811 119 L CB 2.098 44.179 42.059 0.035 0.000 1.249 119 L HN 0.421 nan 8.230 nan 0.000 0.431 120 V N 4.883 124.819 119.914 0.037 0.000 2.204 120 V HA 0.277 4.397 4.120 -0.000 0.000 0.264 120 V C -2.137 173.965 176.094 0.013 0.000 1.106 120 V CA -1.362 60.954 62.300 0.027 0.000 0.947 120 V CB 0.539 32.381 31.823 0.031 0.000 1.164 120 V HN 0.618 nan 8.190 nan 0.000 0.461 121 P HA 0.222 nan 4.420 nan 0.000 0.271 121 P C -0.465 176.820 177.300 -0.025 0.000 1.220 121 P CA -0.191 62.900 63.100 -0.014 0.000 0.768 121 P CB 1.193 32.884 31.700 -0.015 0.000 0.848 122 R N 2.922 123.396 120.500 -0.043 0.000 2.502 122 R HA 0.497 4.836 4.340 -0.000 0.000 0.298 122 R C -0.867 175.384 176.300 -0.082 0.000 1.018 122 R CA -0.319 55.755 56.100 -0.044 0.000 0.899 122 R CB 1.420 31.707 30.300 -0.021 0.000 1.181 122 R HN 0.586 nan 8.270 nan 0.000 0.444 126 L N 1.038 122.336 121.223 0.125 0.000 2.265 126 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 126 L C 0.924 177.903 176.870 0.181 0.000 1.058 126 L CA -0.331 54.655 54.840 0.243 0.000 0.809 126 L CB 1.229 43.371 42.059 0.139 0.000 1.179 126 L HN 0.609 nan 8.230 nan 0.000 0.429 127 S N 1.017 116.801 115.700 0.140 0.000 2.681 127 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 127 S C 1.103 175.616 174.600 -0.144 0.000 1.209 127 S CA -0.457 57.638 58.200 -0.175 0.000 0.988 127 S CB 1.394 64.312 63.200 -0.470 0.000 1.006 127 S HN 0.605 nan 8.310 nan 0.000 0.558 128 T N 1.229 115.708 114.554 -0.125 0.000 2.759 128 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 128 T C 1.677 176.327 174.700 -0.084 0.000 1.042 128 T CA 1.751 63.805 62.100 -0.077 0.000 1.140 128 T CB -0.625 68.205 68.868 -0.064 0.000 0.864 128 T HN 0.550 nan 8.240 nan 0.000 0.455 129 I N 0.305 120.780 120.570 -0.158 0.000 2.179 129 I HA -0.192 3.977 4.170 -0.000 0.000 0.242 129 I C 2.340 178.440 176.117 -0.027 0.000 1.088 129 I CA 1.502 62.734 61.300 -0.113 0.000 1.357 129 I CB -0.472 37.441 38.000 -0.146 0.000 1.051 129 I HN 0.428 nan 8.210 nan 0.000 0.409 130 H N 0.580 119.649 119.070 -0.003 0.000 2.289 130 H HA -0.194 4.362 4.556 -0.001 0.000 0.296 130 H C 2.331 177.661 175.328 0.002 0.000 1.091 130 H CA 1.372 57.420 56.048 0.000 0.000 1.274 130 H CB -0.180 29.582 29.762 -0.000 0.000 1.364 130 H HN 0.239 nan 8.280 nan 0.000 0.490 131 L N 0.388 121.680 121.223 0.114 0.000 2.093 131 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 131 L C 2.594 179.487 176.870 0.039 0.000 1.085 131 L CA 1.036 55.913 54.840 0.063 0.000 0.755 131 L CB -0.270 41.813 42.059 0.040 0.000 0.904 131 L HN 0.353 nan 8.230 nan 0.000 0.435 132 E N 0.444 120.660 120.200 0.026 0.000 2.031 132 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 132 E C 0.737 177.352 176.600 0.025 0.000 0.994 132 E CA 0.636 57.046 56.400 0.016 0.000 0.800 132 E CB 0.073 29.775 29.700 0.004 0.000 0.752 132 E HN 0.545 nan 8.360 nan 0.000 0.447 136 A N 0.648 123.477 122.820 0.015 0.000 1.902 136 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 136 A C 2.002 179.594 177.584 0.013 0.000 1.181 136 A CA 2.237 54.282 52.037 0.013 0.000 0.623 136 A CB -0.753 18.256 19.000 0.015 0.000 0.818 136 A HN 0.458 nan 8.150 nan 0.000 0.443 137 L N -0.940 120.293 121.223 0.017 0.000 2.109 137 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 137 L C 2.883 179.759 176.870 0.010 0.000 1.086 137 L CA 1.291 56.140 54.840 0.016 0.000 0.760 137 L CB -0.432 41.639 42.059 0.021 0.000 0.910 137 L HN 0.487 nan 8.230 nan 0.000 0.437 138 S N -0.311 115.394 115.700 0.009 0.000 2.370 138 S HA -0.134 4.335 4.470 -0.000 0.000 0.226 138 S C 1.397 175.997 174.600 0.000 0.000 1.033 138 S CA 0.846 59.048 58.200 0.003 0.000 1.011 138 S CB -0.015 63.188 63.200 0.004 0.000 0.852 138 S HN 0.243 nan 8.310 nan 0.000 0.457 142 V N 2.349 122.257 119.914 -0.009 0.000 2.470 142 V HA 0.592 4.712 4.120 -0.000 0.000 0.276 142 V C 1.175 177.263 176.094 -0.010 0.000 1.040 142 V CA 0.111 62.408 62.300 -0.005 0.000 1.008 142 V CB 0.487 32.315 31.823 0.010 0.000 0.990 142 V HN 0.552 nan 8.190 nan 0.000 0.477 146 P HA 0.303 nan 4.420 nan 0.000 0.269 146 P C -2.303 175.007 177.300 0.017 0.000 1.215 146 P CA -0.435 62.673 63.100 0.014 0.000 0.780 146 P CB 0.350 32.058 31.700 0.013 0.000 0.898 150 A N 0.925 123.537 122.820 -0.346 0.000 2.303 150 A HA 0.764 5.083 4.320 -0.000 0.000 0.317 150 A C -0.326 176.880 177.584 -0.630 0.000 1.149 150 A CA -0.482 51.349 52.037 -0.343 0.000 0.822 150 A CB 0.423 19.123 19.000 -0.498 0.000 1.131 150 A HN 0.428 nan 8.150 nan 0.000 0.493 151 F N -0.220 119.586 119.950 -0.240 0.000 2.746 151 F HA 0.095 4.622 4.527 0.000 0.000 0.313 151 F C 1.547 177.161 175.800 -0.310 0.000 1.095 151 F CA 0.240 58.102 58.000 -0.229 0.000 1.224 151 F CB -0.044 38.892 39.000 -0.105 0.000 1.060 151 F HN 0.808 nan 8.300 nan 0.000 0.584 152 Y N 0.439 120.697 120.300 -0.071 0.000 2.352 152 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 152 Y C 1.506 177.251 175.900 -0.258 0.000 1.136 152 Y CA 1.171 59.199 58.100 -0.119 0.000 1.227 152 Y CB -1.176 37.302 38.460 0.030 0.000 0.991 152 Y HN 0.080 nan 8.280 nan 0.000 0.545 153 N N -0.258 118.050 118.700 -0.653 0.000 2.268 153 N HA -0.049 4.690 4.740 -0.000 0.000 0.204 153 N C -1.032 174.385 175.510 -0.156 0.000 1.124 153 N CA 0.206 53.059 53.050 -0.330 0.000 0.838 153 N CB -1.387 36.843 38.487 -0.429 0.000 0.994 153 N HN 0.593 nan 8.380 nan 0.000 0.489 154 H N -0.597 118.426 119.070 -0.078 0.000 2.740 154 H HA -0.090 4.466 4.556 -0.001 0.000 0.327 154 H C -2.242 173.049 175.328 -0.061 0.000 1.077 154 H CA 0.296 56.333 56.048 -0.018 0.000 1.088 154 H CB -1.609 28.168 29.762 0.024 0.000 1.619 154 H HN 0.468 nan 8.280 nan 0.000 0.386 155 P HA 0.129 nan 4.420 nan 0.000 0.277 155 P C 0.211 177.503 177.300 -0.013 0.000 1.240 155 P CA -0.212 62.835 63.100 -0.089 0.000 0.798 155 P CB 1.679 33.230 31.700 -0.247 0.000 0.979 156 E N -0.509 119.686 120.200 -0.009 0.000 2.406 156 E HA 0.051 4.401 4.350 -0.000 0.000 0.204 156 E C 0.387 176.987 176.600 -0.000 0.000 0.820 156 E CA 0.356 56.765 56.400 0.014 0.000 1.136 156 E CB 0.379 30.093 29.700 0.023 0.000 1.129 156 E HN 0.609 nan 8.360 nan 0.000 0.530 157 T N -1.838 112.706 114.554 -0.018 0.000 2.948 157 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 157 T C 1.320 175.987 174.700 -0.054 0.000 1.019 157 T CA -0.748 61.337 62.100 -0.024 0.000 1.013 157 T CB 1.745 70.603 68.868 -0.016 0.000 1.117 157 T HN -0.208 nan 8.240 nan 0.000 0.533 158 V N 1.028 120.911 119.914 -0.052 0.000 2.332 158 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 158 V C 2.412 178.435 176.094 -0.119 0.000 1.055 158 V CA 2.122 64.379 62.300 -0.072 0.000 1.038 158 V CB -0.904 30.890 31.823 -0.049 0.000 0.651 158 V HN 0.878 nan 8.190 nan 0.000 0.450 159 D N 0.040 120.361 120.400 -0.131 0.000 2.133 159 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 159 D C 1.926 178.070 176.300 -0.260 0.000 0.997 159 D CA 1.450 55.297 54.000 -0.256 0.000 0.840 159 D CB -0.376 40.332 40.800 -0.154 0.000 0.947 159 D HN 0.434 nan 8.370 nan 0.000 0.452 160 D N 0.003 120.339 120.400 -0.105 0.000 2.104 160 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 160 D C 2.311 178.557 176.300 -0.090 0.000 0.994 160 D CA 0.583 54.550 54.000 -0.056 0.000 0.830 160 D CB -0.316 40.444 40.800 -0.065 0.000 0.959 160 D HN 0.291 nan 8.370 nan 0.000 0.452 161 I N 0.430 120.916 120.570 -0.141 0.000 2.142 161 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 161 I C 2.518 178.582 176.117 -0.088 0.000 1.078 161 I CA 0.583 61.797 61.300 -0.143 0.000 1.343 161 I CB -0.265 37.631 38.000 -0.174 0.000 1.046 161 I HN -0.123 nan 8.210 nan 0.000 0.405 162 V N 0.554 120.385 119.914 -0.138 0.000 2.282 162 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 162 V C 2.527 178.563 176.094 -0.097 0.000 1.057 162 V CA 2.036 64.252 62.300 -0.141 0.000 1.032 162 V CB -1.012 30.681 31.823 -0.217 0.000 0.645 162 V HN 0.435 nan 8.190 nan 0.000 0.447 163 H N -1.250 117.783 119.070 -0.061 0.000 2.423 163 H HA -0.124 4.431 4.556 -0.000 0.000 0.297 163 H C 2.290 177.469 175.328 -0.248 0.000 1.075 163 H CA 1.884 57.830 56.048 -0.171 0.000 1.342 163 H CB -0.458 29.252 29.762 -0.088 0.000 1.395 163 H HN 0.647 nan 8.280 nan 0.000 0.530 164 H N 0.540 119.562 119.070 -0.080 0.000 2.326 164 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 164 H C 2.249 177.525 175.328 -0.087 0.000 1.081 164 H CA 1.592 57.580 56.048 -0.100 0.000 1.334 164 H CB -0.144 29.547 29.762 -0.117 0.000 1.385 164 H HN -0.012 nan 8.280 nan 0.000 0.504 165 V N -0.195 119.694 119.914 -0.042 0.000 2.252 165 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 165 V C 2.576 178.613 176.094 -0.094 0.000 1.056 165 V CA 1.764 64.027 62.300 -0.061 0.000 1.022 165 V CB -0.728 31.087 31.823 -0.014 0.000 0.641 165 V HN 0.349 nan 8.190 nan 0.000 0.445 166 V N 0.268 120.129 119.914 -0.088 0.000 2.282 166 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 166 V C 2.722 178.755 176.094 -0.101 0.000 1.057 166 V CA 2.224 64.485 62.300 -0.065 0.000 1.032 166 V CB -1.315 30.494 31.823 -0.023 0.000 0.645 166 V HN 0.590 nan 8.190 nan 0.000 0.447 167 A N -0.050 122.615 122.820 -0.259 0.000 1.917 167 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 167 A C 2.336 179.860 177.584 -0.101 0.000 1.182 167 A CA 1.811 53.745 52.037 -0.171 0.000 0.633 167 A CB -0.465 18.395 19.000 -0.233 0.000 0.819 167 A HN 0.483 nan 8.150 nan 0.000 0.448 168 R N -0.679 119.715 120.500 -0.177 0.000 2.153 168 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 168 R C 2.016 178.300 176.300 -0.027 0.000 1.072 168 R CA 1.159 57.190 56.100 -0.116 0.000 0.990 168 R CB -0.731 29.469 30.300 -0.167 0.000 0.889 168 R HN 0.465 nan 8.270 nan 0.000 0.452 169 V N 1.321 121.234 119.914 -0.002 0.000 2.283 169 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 169 V C 2.300 178.474 176.094 0.134 0.000 1.039 169 V CA 1.296 63.635 62.300 0.064 0.000 1.016 169 V CB -0.428 31.437 31.823 0.070 0.000 0.650 169 V HN 0.088 nan 8.190 nan 0.000 0.449 170 L N 0.233 121.532 121.223 0.127 0.000 2.081 170 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 170 L C 2.151 179.123 176.870 0.170 0.000 1.080 170 L CA 1.797 56.744 54.840 0.178 0.000 0.754 170 L CB -1.328 40.816 42.059 0.142 0.000 0.893 170 L HN 0.342 nan 8.230 nan 0.000 0.433 171 D N -0.828 119.627 120.400 0.091 0.000 2.203 171 D HA -0.210 4.429 4.640 -0.000 0.000 0.199 171 D C 2.182 178.500 176.300 0.029 0.000 0.997 171 D CA 0.840 54.873 54.000 0.055 0.000 0.863 171 D CB 0.009 40.822 40.800 0.021 0.000 0.928 171 D HN 0.384 nan 8.370 nan 0.000 0.458 172 Q N -1.006 118.798 119.800 0.008 0.000 2.226 172 Q HA -0.081 4.258 4.340 -0.000 0.000 0.204 172 Q C 1.404 177.197 176.000 -0.345 0.000 0.975 172 Q CA 0.719 56.419 55.803 -0.171 0.000 0.866 172 Q CB -0.159 28.440 28.738 -0.231 0.000 0.915 172 Q HN 0.438 nan 8.270 nan 0.000 0.440 173 F N -0.986 118.974 119.950 0.016 0.000 2.653 173 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 173 F C 1.359 177.169 175.800 0.017 0.000 1.092 173 F CA 0.305 58.315 58.000 0.017 0.000 1.279 173 F CB 0.650 39.664 39.000 0.022 0.000 1.044 173 F HN 0.103 nan 8.300 nan 0.000 0.564 174 G N 1.198 110.073 108.800 0.125 0.000 2.153 174 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.252 174 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.252 174 G C 0.125 175.081 174.900 0.094 0.000 0.994 174 G CA -0.080 45.071 45.100 0.085 0.000 0.698 174 G HN 0.288 nan 8.290 nan 0.000 0.521 175 L N 0.034 121.331 121.223 0.123 0.000 2.350 175 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 175 L C 0.624 177.545 176.870 0.085 0.000 1.099 175 L CA -0.676 54.221 54.840 0.096 0.000 0.808 175 L CB 1.443 43.561 42.059 0.099 0.000 1.149 175 L HN 0.327 nan 8.230 nan 0.000 0.442 176 E N 2.383 122.620 120.200 0.062 0.000 2.134 176 E HA 0.111 4.461 4.350 -0.000 0.000 0.278 176 E C -0.733 175.907 176.600 0.067 0.000 0.959 176 E CA -0.611 55.828 56.400 0.065 0.000 0.783 176 E CB 0.737 30.463 29.700 0.043 0.000 1.095 176 E HN 0.446 nan 8.360 nan 0.000 0.399 177 H N 5.289 124.362 119.070 0.006 0.000 2.646 177 H HA 0.268 4.823 4.556 -0.000 0.000 0.325 177 H C -1.940 173.378 175.328 -0.016 0.000 1.075 177 H CA -1.664 54.377 56.048 -0.011 0.000 1.421 177 H CB 0.847 30.601 29.762 -0.013 0.000 1.461 177 H HN 0.550 nan 8.280 nan 0.000 0.525 183 W N 2.948 124.406 121.300 0.264 0.000 2.315 183 W HA 0.205 4.865 4.660 -0.001 0.000 0.316 183 W C -0.640 175.902 176.519 0.039 0.000 1.211 183 W CA 0.343 57.728 57.345 0.067 0.000 1.201 183 W CB 1.489 30.784 29.460 -0.274 0.000 1.184 183 W HN 0.731 nan 8.180 nan 0.000 0.544 184 Q N 3.167 122.526 119.800 -0.734 0.000 2.282 184 Q HA 0.396 4.735 4.340 -0.000 0.000 0.193 184 Q C 0.409 175.886 176.000 -0.872 0.000 0.742 184 Q CA -0.314 55.151 55.803 -0.564 0.000 0.560 184 Q CB 0.497 29.057 28.738 -0.297 0.000 2.766 184 Q HN 0.536 nan 8.270 nan 0.000 0.318 185 G N -0.125 108.258 108.800 -0.695 0.000 2.820 185 G HA2 0.691 4.650 3.960 -0.000 0.000 0.291 185 G HA3 0.691 4.650 3.960 -0.000 0.000 0.291 185 G C -1.537 173.024 174.900 -0.565 0.000 1.323 185 G CA -0.109 44.688 45.100 -0.504 0.000 1.055 185 G HN 0.173 nan 8.290 nan 0.000 0.520 186 L N 0.000 121.100 121.223 -0.205 0.000 2.949 186 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 186 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 186 L CB 0.000 42.128 42.059 0.115 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502