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 2ws9_1_2 DATA FIRST_RESID 31 DATA SEQUENCE GTTYCYSKPD GRPPSTVSDP VTRLGPTLSR HYTFKVGEWP HSQSHGHAWI DATA SEQUENCE CPLPSDKLKK MGSFHEVVKA HHLVKNGWDV VVQVNASFAH SGALCVAAVP DATA SEQUENCE EYEHTHEKAL KWSELEEPAY TYQQLSVFPH QLLNLRTNSS VHLVMPYIGP DATA SEQUENCE GPTTNLTLHN PWTIVILILS ELTGPGQTVP VTMSVAPIDA MVNGPLPNPE 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G C 0.000 174.888 174.900 -0.021 0.000 0.946 31 G CA 0.000 45.101 45.100 0.001 0.000 0.502 32 T N 1.665 116.169 114.554 -0.084 0.000 2.767 32 T HA 0.607 4.957 4.350 0.000 0.000 0.288 32 T C 0.074 174.522 174.700 -0.421 0.000 0.963 32 T CA -0.028 61.855 62.100 -0.360 0.000 1.019 32 T CB 1.416 70.009 68.868 -0.459 0.000 0.923 32 T HN 0.430 nan 8.240 nan 0.000 0.468 33 T N 3.674 117.925 114.554 -0.505 0.000 2.771 33 T HA 0.400 4.750 4.350 0.000 0.000 0.281 33 T C -0.795 173.597 174.700 -0.512 0.000 0.982 33 T CA -0.379 61.494 62.100 -0.379 0.000 0.978 33 T CB 0.179 68.881 68.868 -0.277 0.000 0.930 33 T HN 0.385 nan 8.240 nan 0.000 0.447 34 Y N 1.517 121.716 120.300 -0.169 0.000 2.327 34 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 34 Y C 0.731 176.543 175.900 -0.146 0.000 1.035 34 Y CA -0.856 57.156 58.100 -0.146 0.000 1.165 34 Y CB 0.454 38.864 38.460 -0.084 0.000 1.181 34 Y HN 0.592 nan 8.280 nan 0.000 0.494 35 C N 5.509 124.769 119.300 -0.067 0.000 2.322 35 C HA 0.156 4.616 4.460 0.000 0.000 0.343 35 C C 0.294 175.335 174.990 0.085 0.000 1.190 35 C CA -0.609 58.318 59.018 -0.150 0.000 1.704 35 C CB -2.327 25.229 27.740 -0.306 0.000 2.293 35 C HN 1.061 nan 8.230 nan 0.000 0.523 36 Y N 1.250 121.671 120.300 0.201 0.000 2.884 36 Y HA -0.313 4.237 4.550 0.000 0.000 0.483 36 Y C 1.160 177.146 175.900 0.145 0.000 1.209 36 Y CA 1.996 60.211 58.100 0.192 0.000 2.681 36 Y CB -1.851 36.761 38.460 0.254 0.000 0.894 36 Y HN 0.856 nan 8.280 nan 0.000 0.529 37 S N -1.550 114.316 115.700 0.277 0.000 2.656 37 S HA 0.585 5.055 4.470 0.000 0.000 0.265 37 S C -1.165 173.510 174.600 0.126 0.000 1.132 37 S CA -1.290 57.005 58.200 0.158 0.000 0.819 37 S CB 2.142 65.428 63.200 0.142 0.000 1.119 37 S HN 0.241 nan 8.310 nan 0.000 0.476 38 K N 1.328 121.720 120.400 -0.014 0.000 2.154 38 K HA 0.519 4.839 4.320 0.000 0.000 0.264 38 K C -2.444 174.188 176.600 0.052 0.000 1.008 38 K CA -1.886 54.366 56.287 -0.059 0.000 0.937 38 K CB 0.286 32.624 32.500 -0.270 0.000 1.002 38 K HN 0.473 nan 8.250 nan 0.000 0.469 39 P HA -0.001 nan 4.420 nan 0.000 0.272 39 P C -1.151 176.184 177.300 0.058 0.000 1.223 39 P CA -0.007 63.147 63.100 0.089 0.000 0.784 39 P CB 0.574 32.323 31.700 0.081 0.000 0.923 40 D N -0.454 119.987 120.400 0.069 0.000 2.490 40 D HA 0.315 4.955 4.640 0.000 0.000 0.232 40 D C 0.153 176.474 176.300 0.035 0.000 1.053 40 D CA -0.911 53.116 54.000 0.046 0.000 0.914 40 D CB 1.800 42.631 40.800 0.052 0.000 1.431 40 D HN 0.400 nan 8.370 nan 0.000 0.483 41 G N 0.411 109.223 108.800 0.019 0.000 3.575 41 G HA2 0.075 4.035 3.960 0.000 0.000 0.273 41 G HA3 0.075 4.035 3.960 0.000 0.000 0.273 41 G C 0.553 175.453 174.900 0.000 0.000 1.053 41 G CA -0.498 44.605 45.100 0.006 0.000 0.803 41 G HN 0.306 nan 8.290 nan 0.000 0.528 42 R N 1.604 122.108 120.500 0.006 0.000 2.537 42 R HA 0.207 4.547 4.340 0.000 0.000 0.280 42 R C -2.078 174.212 176.300 -0.017 0.000 1.058 42 R CA -0.959 55.142 56.100 0.001 0.000 1.057 42 R CB 0.679 30.987 30.300 0.013 0.000 0.973 42 R HN 0.146 nan 8.270 nan 0.000 0.438 43 P HA 0.186 nan 4.420 nan 0.000 0.277 43 P C -2.585 174.691 177.300 -0.040 0.000 1.240 43 P CA -1.667 61.411 63.100 -0.036 0.000 0.798 43 P CB 0.307 31.992 31.700 -0.025 0.000 0.979 44 P HA 0.017 nan 4.420 nan 0.000 0.261 44 P C 0.915 178.200 177.300 -0.026 0.000 1.183 44 P CA 0.416 63.479 63.100 -0.061 0.000 0.761 44 P CB -0.051 31.597 31.700 -0.086 0.000 0.785 45 S N 0.806 116.500 115.700 -0.010 0.000 2.442 45 S HA -0.112 4.358 4.470 0.000 0.000 0.236 45 S C 1.255 175.858 174.600 0.004 0.000 1.007 45 S CA 1.394 59.595 58.200 0.002 0.000 0.965 45 S CB -0.874 62.333 63.200 0.012 0.000 0.773 45 S HN 0.653 nan 8.310 nan 0.000 0.504 46 T N 0.017 114.573 114.554 0.003 0.000 3.243 46 T HA 0.468 4.818 4.350 0.000 0.000 0.264 46 T C -0.023 174.684 174.700 0.011 0.000 1.000 46 T CA -0.395 61.711 62.100 0.010 0.000 0.901 46 T CB -0.409 68.469 68.868 0.016 0.000 1.083 46 T HN 0.310 nan 8.240 nan 0.000 0.559 47 V N -1.214 118.704 119.914 0.006 0.000 2.524 47 V HA 0.743 4.863 4.120 0.000 0.000 0.297 47 V C 0.324 176.425 176.094 0.012 0.000 1.035 47 V CA -0.464 61.844 62.300 0.013 0.000 0.867 47 V CB 1.456 33.284 31.823 0.009 0.000 1.004 47 V HN 0.262 nan 8.190 nan 0.000 0.426 48 S N 1.623 117.333 115.700 0.016 0.000 2.583 48 S HA 0.219 4.689 4.470 0.000 0.000 0.239 48 S C 0.198 174.808 174.600 0.015 0.000 0.966 48 S CA 0.016 58.224 58.200 0.013 0.000 0.973 48 S CB -0.652 62.555 63.200 0.012 0.000 0.794 48 S HN 1.037 nan 8.310 nan 0.000 0.463 49 D N 0.927 121.339 120.400 0.020 0.000 2.350 49 D HA 0.348 4.988 4.640 0.000 0.000 0.238 49 D C -2.917 173.397 176.300 0.022 0.000 0.989 49 D CA -1.985 52.030 54.000 0.024 0.000 0.921 49 D CB 1.637 42.458 40.800 0.034 0.000 1.297 49 D HN 0.021 nan 8.370 nan 0.000 0.490 50 P HA 0.033 nan 4.420 nan 0.000 0.263 50 P C -0.267 177.043 177.300 0.017 0.000 1.195 50 P CA -0.215 62.897 63.100 0.020 0.000 0.762 50 P CB 0.824 32.538 31.700 0.024 0.000 0.799 51 V N 4.238 124.151 119.914 -0.002 0.000 2.427 51 V HA 0.260 4.380 4.120 0.000 0.000 0.286 51 V C 0.631 176.706 176.094 -0.032 0.000 1.034 51 V CA -0.134 62.152 62.300 -0.024 0.000 0.893 51 V CB 1.525 33.330 31.823 -0.029 0.000 0.982 51 V HN 0.545 nan 8.190 nan 0.000 0.452 52 T N 5.391 119.907 114.554 -0.064 0.000 2.758 52 T HA 0.373 4.723 4.350 0.000 0.000 0.285 52 T C 0.028 174.690 174.700 -0.064 0.000 0.981 52 T CA -0.546 61.516 62.100 -0.063 0.000 0.965 52 T CB 0.817 69.624 68.868 -0.100 0.000 0.927 52 T HN 0.373 nan 8.240 nan 0.000 0.448 53 R N 3.669 124.149 120.500 -0.033 0.000 2.210 53 R HA 0.293 4.633 4.340 0.000 0.000 0.338 53 R C -0.465 175.831 176.300 -0.006 0.000 1.062 53 R CA -0.643 55.445 56.100 -0.021 0.000 0.902 53 R CB -0.061 30.233 30.300 -0.011 0.000 1.050 53 R HN 0.645 nan 8.270 nan 0.000 0.461 54 L N 3.603 124.830 121.223 0.007 0.000 2.361 54 L HA 0.283 4.623 4.340 0.000 0.000 0.278 54 L C 1.432 178.327 176.870 0.042 0.000 1.113 54 L CA -0.406 54.458 54.840 0.039 0.000 0.849 54 L CB 0.880 42.995 42.059 0.093 0.000 1.155 54 L HN 0.567 nan 8.230 nan 0.000 0.452 55 G N 3.374 112.198 108.800 0.039 0.000 2.634 55 G HA2 0.237 4.197 3.960 0.000 0.000 0.255 55 G HA3 0.237 4.197 3.960 0.000 0.000 0.255 55 G C -1.834 173.091 174.900 0.041 0.000 1.205 55 G CA -0.983 44.136 45.100 0.032 0.000 0.884 55 G HN 0.470 nan 8.290 nan 0.000 0.549 56 P HA -0.102 nan 4.420 nan 0.000 0.216 56 P C 2.029 179.353 177.300 0.039 0.000 1.150 56 P CA 2.080 65.196 63.100 0.027 0.000 0.837 56 P CB 0.046 31.754 31.700 0.012 0.000 0.786 57 T N -3.969 110.609 114.554 0.039 0.000 3.113 57 T HA 0.035 4.385 4.350 0.000 0.000 0.263 57 T C 1.629 176.367 174.700 0.064 0.000 1.143 57 T CA 0.531 62.658 62.100 0.044 0.000 1.090 57 T CB -0.615 68.273 68.868 0.034 0.000 0.922 57 T HN 0.063 nan 8.240 nan 0.000 0.521 58 L N 1.115 122.387 121.223 0.082 0.000 2.349 58 L HA 0.226 4.566 4.340 0.000 0.000 0.200 58 L C 0.861 177.846 176.870 0.191 0.000 1.064 58 L CA 0.328 55.238 54.840 0.116 0.000 0.821 58 L CB 0.222 42.342 42.059 0.101 0.000 1.027 58 L HN 0.282 nan 8.230 nan 0.000 0.476 59 S N 0.175 115.989 115.700 0.191 0.000 2.464 59 S HA 0.384 4.854 4.470 0.000 0.000 0.313 59 S C 0.312 174.983 174.600 0.119 0.000 1.078 59 S CA -0.848 57.507 58.200 0.258 0.000 1.096 59 S CB 1.065 64.372 63.200 0.178 0.000 1.032 59 S HN 0.194 nan 8.310 nan 0.000 0.498 60 R N 2.146 122.707 120.500 0.101 0.000 1.371 60 R HA 0.403 4.743 4.340 0.000 0.000 0.100 60 R C -0.095 176.071 176.300 -0.223 0.000 1.357 60 R CA 0.053 56.098 56.100 -0.092 0.000 1.953 60 R CB -0.266 29.928 30.300 -0.177 0.000 0.918 60 R HN 0.932 nan 8.270 nan 0.000 0.642 61 H N -2.319 116.260 119.070 -0.818 0.000 3.112 61 H HA 0.449 5.005 4.556 0.000 0.000 0.347 61 H C -1.787 172.876 175.328 -1.109 0.000 1.188 61 H CA -1.072 54.557 56.048 -0.697 0.000 1.240 61 H CB 0.684 30.258 29.762 -0.314 0.000 1.920 61 H HN 0.285 nan 8.280 nan 0.000 0.535 62 Y N 0.660 120.928 120.300 -0.052 0.000 2.512 62 Y HA 0.624 5.174 4.550 0.000 0.000 0.348 62 Y C -0.466 175.239 175.900 -0.325 0.000 0.990 62 Y CA -1.055 56.881 58.100 -0.273 0.000 1.033 62 Y CB 2.815 41.126 38.460 -0.248 0.000 1.259 62 Y HN 0.776 nan 8.280 nan 0.000 0.461 63 T N 3.533 117.837 114.554 -0.417 0.000 2.809 63 T HA 0.640 4.990 4.350 0.000 0.000 0.284 63 T C -1.099 173.320 174.700 -0.469 0.000 0.992 63 T CA -0.664 61.259 62.100 -0.296 0.000 0.957 63 T CB 0.176 68.969 68.868 -0.124 0.000 0.942 63 T HN 0.331 nan 8.240 nan 0.000 0.439 64 F N 1.396 121.413 119.950 0.112 0.000 2.579 64 F HA 0.647 5.174 4.527 0.000 0.000 0.324 64 F C 0.292 176.148 175.800 0.093 0.000 1.058 64 F CA -1.429 56.638 58.000 0.111 0.000 0.944 64 F CB 1.874 40.995 39.000 0.202 0.000 1.245 64 F HN 0.293 nan 8.300 nan 0.000 0.477 65 K N 0.551 121.126 120.400 0.292 0.000 2.240 65 K HA 0.528 4.848 4.320 0.000 0.000 0.271 65 K C -0.381 176.332 176.600 0.188 0.000 1.018 65 K CA -0.435 55.947 56.287 0.158 0.000 0.874 65 K CB 1.609 34.168 32.500 0.098 0.000 1.098 65 K HN 0.534 nan 8.250 nan 0.000 0.458 66 V N 2.922 122.887 119.914 0.085 0.000 2.488 66 V HA 0.167 4.287 4.120 0.000 0.000 0.246 66 V C 1.127 177.210 176.094 -0.019 0.000 1.046 66 V CA 1.503 63.822 62.300 0.032 0.000 1.053 66 V CB -0.447 31.240 31.823 -0.226 0.000 0.679 66 V HN 1.061 nan 8.190 nan 0.000 0.458 67 G N -0.709 108.021 108.800 -0.117 0.000 2.333 67 G HA2 0.254 4.214 3.960 0.000 0.000 0.288 67 G HA3 0.254 4.214 3.960 0.000 0.000 0.288 67 G C -1.813 173.050 174.900 -0.063 0.000 1.286 67 G CA -0.736 44.358 45.100 -0.011 0.000 0.865 67 G HN 0.090 nan 8.290 nan 0.000 0.506 68 E N -0.405 119.866 120.200 0.119 0.000 2.199 68 E HA 0.306 4.656 4.350 0.000 0.000 0.265 68 E C -1.422 175.388 176.600 0.351 0.000 0.882 68 E CA -0.748 55.736 56.400 0.140 0.000 0.759 68 E CB 2.756 32.538 29.700 0.138 0.000 1.148 68 E HN 0.460 nan 8.360 nan 0.000 0.412 69 W N 7.450 128.782 121.300 0.052 0.000 2.387 69 W HA 0.274 4.934 4.660 0.000 0.000 0.310 69 W C -2.670 173.938 176.519 0.148 0.000 1.181 69 W CA -2.476 54.999 57.345 0.217 0.000 1.333 69 W CB 0.448 29.941 29.460 0.054 0.000 1.286 69 W HN 0.320 nan 8.180 nan 0.000 0.455 70 P HA 0.199 nan 4.420 nan 0.000 0.287 70 P C 0.546 177.940 177.300 0.157 0.000 1.292 70 P CA -0.208 63.020 63.100 0.214 0.000 0.879 70 P CB 1.898 33.716 31.700 0.196 0.000 1.214 71 H N -0.217 118.845 119.070 -0.014 0.000 2.423 71 H HA -0.067 4.489 4.556 0.000 0.000 0.297 71 H C 1.906 177.252 175.328 0.030 0.000 1.075 71 H CA 1.944 57.983 56.048 -0.014 0.000 1.342 71 H CB -0.069 29.678 29.762 -0.024 0.000 1.395 71 H HN 0.494 nan 8.280 nan 0.000 0.530 72 S N 0.600 116.391 115.700 0.152 0.000 2.423 72 S HA -0.113 4.357 4.470 0.000 0.000 0.231 72 S C 1.280 175.894 174.600 0.023 0.000 1.014 72 S CA 0.281 58.524 58.200 0.071 0.000 0.965 72 S CB -0.057 63.166 63.200 0.037 0.000 0.785 72 S HN 0.160 nan 8.310 nan 0.000 0.495 73 Q N 2.837 122.646 119.800 0.016 0.000 2.337 73 Q HA 0.421 4.761 4.340 0.000 0.000 0.270 73 Q C 0.012 176.002 176.000 -0.017 0.000 1.002 73 Q CA -0.004 55.731 55.803 -0.113 0.000 0.888 73 Q CB 0.997 29.616 28.738 -0.199 0.000 1.222 73 Q HN 0.577 nan 8.270 nan 0.000 0.400 74 S N 2.711 118.359 115.700 -0.087 0.000 2.681 74 S HA 0.433 4.903 4.470 0.000 0.000 0.299 74 S C -0.329 174.195 174.600 -0.126 0.000 1.113 74 S CA -0.887 57.272 58.200 -0.068 0.000 1.013 74 S CB 0.538 63.651 63.200 -0.145 0.000 1.076 74 S HN 0.765 nan 8.310 nan 0.000 0.534 75 H N -0.308 118.715 119.070 -0.080 0.000 3.115 75 H HA 0.275 4.832 4.556 0.000 0.000 0.324 75 H C 1.243 176.341 175.328 -0.384 0.000 1.007 75 H CA 0.815 56.727 56.048 -0.227 0.000 1.385 75 H CB -0.429 29.173 29.762 -0.268 0.000 1.351 75 H HN 1.445 nan 8.280 nan 0.000 0.592 76 G N 2.020 110.568 108.800 -0.419 0.000 2.259 76 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 76 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 76 G C 0.247 175.070 174.900 -0.128 0.000 1.001 76 G CA 0.204 45.087 45.100 -0.361 0.000 0.627 76 G HN 1.001 nan 8.290 nan 0.000 0.501 77 H N 1.531 120.453 119.070 -0.246 0.000 2.848 77 H HA 0.584 5.140 4.556 0.000 0.000 0.341 77 H C 0.077 175.201 175.328 -0.339 0.000 1.060 77 H CA 1.007 56.882 56.048 -0.289 0.000 1.444 77 H CB 1.091 30.645 29.762 -0.347 0.000 1.446 77 H HN 0.784 nan 8.280 nan 0.000 0.583 78 A N 6.217 128.585 122.820 -0.753 0.000 2.449 78 A HA 0.305 4.625 4.320 0.000 0.000 0.302 78 A C -1.276 175.935 177.584 -0.623 0.000 1.048 78 A CA -0.786 50.953 52.037 -0.496 0.000 0.708 78 A CB 1.278 20.123 19.000 -0.259 0.000 1.274 78 A HN 0.712 nan 8.150 nan 0.000 0.410 79 W N 2.206 123.320 121.300 -0.310 0.000 2.335 79 W HA 0.458 5.118 4.660 0.000 0.000 0.307 79 W C -1.138 175.179 176.519 -0.338 0.000 1.117 79 W CA -0.345 56.839 57.345 -0.268 0.000 1.228 79 W CB 1.445 30.778 29.460 -0.212 0.000 1.240 79 W HN 0.356 nan 8.180 nan 0.000 0.468 80 I N 3.642 124.109 120.570 -0.172 0.000 2.312 80 I HA 0.138 4.308 4.170 0.000 0.000 0.290 80 I C -0.215 175.660 176.117 -0.403 0.000 1.008 80 I CA -0.290 60.816 61.300 -0.323 0.000 1.226 80 I CB 0.957 38.788 38.000 -0.280 0.000 1.371 80 I HN 0.202 nan 8.210 nan 0.000 0.468 81 C N 8.918 127.844 119.300 -0.624 0.000 2.621 81 C HA 0.365 4.825 4.460 0.000 0.000 0.272 81 C C -2.257 172.313 174.990 -0.700 0.000 1.119 81 C CA -1.478 56.855 59.018 -1.142 0.000 1.593 81 C CB -0.375 26.418 27.740 -1.577 0.000 1.749 81 C HN 0.501 nan 8.230 nan 0.000 0.420 82 P HA 0.146 nan 4.420 nan 0.000 0.268 82 P C -0.890 176.413 177.300 0.005 0.000 1.205 82 P CA 0.474 63.526 63.100 -0.079 0.000 0.771 82 P CB 1.020 32.754 31.700 0.056 0.000 0.858 83 L N 5.815 126.984 121.223 -0.090 0.000 2.276 83 L HA 0.316 4.656 4.340 0.000 0.000 0.286 83 L C -1.465 175.403 176.870 -0.003 0.000 1.024 83 L CA -1.626 53.062 54.840 -0.254 0.000 0.826 83 L CB 2.060 43.586 42.059 -0.889 0.000 1.211 83 L HN 0.285 nan 8.230 nan 0.000 0.422 84 P HA 0.082 nan 4.420 nan 0.000 0.204 84 P C 0.998 178.352 177.300 0.090 0.000 1.079 84 P CA 0.168 63.302 63.100 0.056 0.000 0.961 84 P CB 0.613 32.382 31.700 0.114 0.000 0.785 85 S N 0.051 115.794 115.700 0.072 0.000 2.748 85 S HA -0.245 4.225 4.470 0.000 0.000 0.304 85 S C 1.138 175.699 174.600 -0.065 0.000 1.331 85 S CA 1.948 60.165 58.200 0.027 0.000 1.192 85 S CB -1.519 61.727 63.200 0.075 0.000 1.419 85 S HN 0.625 nan 8.310 nan 0.000 0.765 86 D N -1.373 118.901 120.400 -0.211 0.000 2.498 86 D HA 0.045 4.685 4.640 0.000 0.000 0.223 86 D C 0.890 176.921 176.300 -0.447 0.000 1.125 86 D CA -0.059 53.771 54.000 -0.284 0.000 0.835 86 D CB 0.213 40.895 40.800 -0.197 0.000 1.086 86 D HN 0.229 nan 8.370 nan 0.000 0.510 87 K N 1.020 121.071 120.400 -0.582 0.000 2.438 87 K HA 0.205 4.525 4.320 0.000 0.000 0.205 87 K C 1.741 178.159 176.600 -0.304 0.000 1.033 87 K CA -0.336 55.585 56.287 -0.610 0.000 1.089 87 K CB 1.087 32.845 32.500 -1.238 0.000 0.857 87 K HN 0.204 nan 8.250 nan 0.000 0.522 88 L N 1.802 122.895 121.223 -0.217 0.000 2.083 88 L HA -0.190 4.150 4.340 0.000 0.000 0.209 88 L C 1.908 178.542 176.870 -0.393 0.000 1.083 88 L CA 1.723 56.481 54.840 -0.136 0.000 0.752 88 L CB -0.023 42.006 42.059 -0.051 0.000 0.899 88 L HN 0.190 nan 8.230 nan 0.000 0.433 89 K N -0.522 119.576 120.400 -0.504 0.000 2.442 89 K HA -0.160 4.160 4.320 0.000 0.000 0.198 89 K C 1.360 177.718 176.600 -0.404 0.000 1.044 89 K CA 1.159 57.003 56.287 -0.739 0.000 0.948 89 K CB -0.134 32.139 32.500 -0.378 0.000 0.762 89 K HN 0.253 nan 8.250 nan 0.000 0.472 90 K N 0.365 120.636 120.400 -0.215 0.000 2.399 90 K HA 0.241 4.561 4.320 0.000 0.000 0.204 90 K C 0.291 176.837 176.600 -0.089 0.000 1.023 90 K CA -0.073 56.183 56.287 -0.052 0.000 1.127 90 K CB 0.396 32.958 32.500 0.103 0.000 0.856 90 K HN 0.180 nan 8.250 nan 0.000 0.514 91 M N 1.042 120.502 119.600 -0.234 0.000 3.029 91 M HA 0.107 4.587 4.480 0.000 0.000 0.267 91 M C 1.066 177.119 176.300 -0.413 0.000 1.270 91 M CA -0.277 54.561 55.300 -0.770 0.000 1.101 91 M CB 0.118 32.398 32.600 -0.533 0.000 1.266 91 M HN 0.291 nan 8.290 nan 0.000 0.503 92 G N 1.311 110.101 108.800 -0.016 0.000 3.271 92 G HA2 -0.409 3.551 3.960 0.000 0.000 0.325 92 G HA3 -0.409 3.551 3.960 0.000 0.000 0.325 92 G C 1.268 176.296 174.900 0.213 0.000 0.911 92 G CA 1.621 46.833 45.100 0.187 0.000 0.762 92 G HN 0.456 nan 8.290 nan 0.000 1.141 93 S N -0.304 115.567 115.700 0.284 0.000 2.353 93 S HA -0.109 4.361 4.470 0.000 0.000 0.222 93 S C 2.088 176.840 174.600 0.254 0.000 1.035 93 S CA 2.051 60.392 58.200 0.235 0.000 1.025 93 S CB -0.436 62.909 63.200 0.242 0.000 0.902 93 S HN 0.532 nan 8.310 nan 0.000 0.440 94 F N 1.916 121.992 119.950 0.211 0.000 2.095 94 F HA -0.217 4.310 4.527 0.000 0.000 0.298 94 F C 2.344 178.222 175.800 0.131 0.000 1.104 94 F CA 2.355 60.459 58.000 0.172 0.000 1.232 94 F CB -0.577 38.568 39.000 0.241 0.000 0.987 94 F HN 0.475 nan 8.300 nan 0.000 0.475 95 H N -0.048 119.041 119.070 0.032 0.000 2.319 95 H HA -0.179 4.377 4.556 0.000 0.000 0.299 95 H C 1.947 177.229 175.328 -0.077 0.000 1.092 95 H CA 1.690 57.690 56.048 -0.079 0.000 1.302 95 H CB -0.080 29.660 29.762 -0.037 0.000 1.373 95 H HN 0.273 nan 8.280 nan 0.000 0.497 96 E N 0.508 120.527 120.200 -0.301 0.000 2.085 96 E HA -0.114 4.236 4.350 0.000 0.000 0.194 96 E C 2.632 179.138 176.600 -0.158 0.000 0.994 96 E CA 0.971 57.177 56.400 -0.324 0.000 0.801 96 E CB -0.361 29.246 29.700 -0.156 0.000 0.743 96 E HN 0.385 nan 8.360 nan 0.000 0.453 97 V N 0.957 120.824 119.914 -0.078 0.000 2.270 97 V HA -0.184 3.936 4.120 0.000 0.000 0.245 97 V C 2.607 178.711 176.094 0.018 0.000 1.043 97 V CA 1.215 63.517 62.300 0.003 0.000 1.014 97 V CB -0.585 31.231 31.823 -0.011 0.000 0.645 97 V HN 0.047 nan 8.190 nan 0.000 0.447 98 V N 0.488 120.285 119.914 -0.194 0.000 2.332 98 V HA -0.312 3.808 4.120 0.000 0.000 0.248 98 V C 2.565 178.640 176.094 -0.030 0.000 1.055 98 V CA 2.399 64.580 62.300 -0.199 0.000 1.038 98 V CB -0.716 30.825 31.823 -0.469 0.000 0.651 98 V HN 0.603 nan 8.190 nan 0.000 0.450 99 K N 0.633 121.005 120.400 -0.047 0.000 2.160 99 K HA -0.197 4.123 4.320 0.000 0.000 0.206 99 K C 1.765 178.354 176.600 -0.018 0.000 1.047 99 K CA 1.949 58.225 56.287 -0.018 0.000 0.930 99 K CB -0.231 32.196 32.500 -0.122 0.000 0.720 99 K HN 0.466 nan 8.250 nan 0.000 0.450 100 A N 0.936 123.740 122.820 -0.027 0.000 2.251 100 A HA 0.063 4.383 4.320 0.000 0.000 0.209 100 A C -0.039 177.364 177.584 -0.301 0.000 1.187 100 A CA -0.040 51.911 52.037 -0.143 0.000 0.823 100 A CB -0.118 18.765 19.000 -0.196 0.000 0.846 100 A HN 0.339 nan 8.150 nan 0.000 0.486 101 H N -2.703 116.361 119.070 -0.010 0.000 2.865 101 H HA 0.230 4.786 4.556 0.000 0.000 0.372 101 H C 0.381 175.749 175.328 0.068 0.000 1.173 101 H CA -0.506 55.556 56.048 0.024 0.000 1.147 101 H CB 1.085 30.844 29.762 -0.005 0.000 1.805 101 H HN 0.411 nan 8.280 nan 0.000 0.553 102 H N 1.415 120.555 119.070 0.117 0.000 2.333 102 H HA 0.127 4.683 4.556 0.000 0.000 0.302 102 H C -0.182 175.187 175.328 0.068 0.000 1.075 102 H CA 0.797 56.887 56.048 0.069 0.000 1.348 102 H CB 0.612 30.404 29.762 0.049 0.000 1.393 102 H HN 0.274 nan 8.280 nan 0.000 0.509 103 L N 1.075 122.225 121.223 -0.122 0.000 2.323 103 L HA 0.473 4.813 4.340 0.000 0.000 0.265 103 L C -1.057 175.764 176.870 -0.082 0.000 1.012 103 L CA -0.996 53.736 54.840 -0.181 0.000 0.820 103 L CB 2.685 44.627 42.059 -0.193 0.000 1.334 103 L HN -0.111 nan 8.230 nan 0.000 0.427 104 V N 1.005 120.878 119.914 -0.069 0.000 2.851 104 V HA 0.429 4.549 4.120 0.000 0.000 0.307 104 V C -0.816 175.231 176.094 -0.078 0.000 1.129 104 V CA -0.845 61.421 62.300 -0.056 0.000 0.932 104 V CB 2.045 33.867 31.823 -0.002 0.000 1.024 104 V HN 0.722 nan 8.190 nan 0.000 0.426 105 K N 4.769 125.079 120.400 -0.150 0.000 2.376 105 K HA 0.764 5.084 4.320 0.000 0.000 0.257 105 K C -1.032 175.509 176.600 -0.098 0.000 0.939 105 K CA -0.427 55.672 56.287 -0.314 0.000 0.809 105 K CB 1.509 33.719 32.500 -0.483 0.000 1.121 105 K HN 1.003 nan 8.250 nan 0.000 0.425 106 N N 1.934 120.659 118.700 0.043 0.000 3.171 106 N HA 0.216 4.956 4.740 0.000 0.000 0.239 106 N C -1.183 174.256 175.510 -0.119 0.000 1.275 106 N CA -0.826 52.188 53.050 -0.060 0.000 0.920 106 N CB 1.134 39.521 38.487 -0.167 0.000 1.554 106 N HN 0.607 nan 8.380 nan 0.000 0.504 107 G N -0.647 108.022 108.800 -0.218 0.000 2.642 107 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 107 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 107 G C -1.600 172.970 174.900 -0.550 0.000 1.345 107 G CA -0.818 44.146 45.100 -0.226 0.000 1.043 107 G HN 0.514 nan 8.290 nan 0.000 0.528 108 W N -1.615 119.648 121.300 -0.061 0.000 3.107 108 W HA 0.488 5.148 4.660 0.000 0.000 0.331 108 W C -1.435 175.022 176.519 -0.103 0.000 1.204 108 W CA -0.559 56.741 57.345 -0.076 0.000 1.184 108 W CB 2.402 31.803 29.460 -0.098 0.000 1.421 108 W HN 0.445 nan 8.180 nan 0.000 0.544 109 D N 1.855 122.386 120.400 0.217 0.000 2.469 109 D HA 0.412 5.052 4.640 0.000 0.000 0.251 109 D C -1.477 174.906 176.300 0.139 0.000 1.173 109 D CA -0.404 53.669 54.000 0.121 0.000 0.882 109 D CB 1.251 42.118 40.800 0.111 0.000 1.129 109 D HN 0.270 nan 8.370 nan 0.000 0.549 110 V N 1.681 121.650 119.914 0.092 0.000 2.628 110 V HA 0.825 4.945 4.120 0.000 0.000 0.306 110 V C -1.104 175.039 176.094 0.082 0.000 1.045 110 V CA -0.600 61.738 62.300 0.063 0.000 0.905 110 V CB 1.926 33.733 31.823 -0.026 0.000 0.997 110 V HN 0.234 nan 8.190 nan 0.000 0.436 111 V N 5.385 125.315 119.914 0.026 0.000 2.443 111 V HA 0.481 4.601 4.120 0.000 0.000 0.293 111 V C -0.154 175.922 176.094 -0.031 0.000 1.021 111 V CA -0.461 61.828 62.300 -0.018 0.000 0.848 111 V CB 1.585 33.342 31.823 -0.111 0.000 0.998 111 V HN 0.841 nan 8.190 nan 0.000 0.424 112 V N 5.468 125.355 119.914 -0.045 0.000 2.427 112 V HA 0.521 4.641 4.120 0.000 0.000 0.286 112 V C -0.039 176.019 176.094 -0.059 0.000 1.034 112 V CA -0.301 61.959 62.300 -0.068 0.000 0.893 112 V CB 1.614 33.374 31.823 -0.104 0.000 0.982 112 V HN 0.920 nan 8.190 nan 0.000 0.452 113 Q N 2.070 121.835 119.800 -0.059 0.000 2.528 113 Q HA 0.802 5.142 4.340 0.000 0.000 0.289 113 Q C -1.711 174.261 176.000 -0.047 0.000 1.091 113 Q CA -0.754 55.023 55.803 -0.044 0.000 0.797 113 Q CB 3.129 31.846 28.738 -0.036 0.000 1.466 113 Q HN 0.487 nan 8.270 nan 0.000 0.436 114 V N 1.176 121.076 119.914 -0.023 0.000 2.888 114 V HA 0.365 4.485 4.120 0.000 0.000 0.309 114 V C -1.650 174.436 176.094 -0.013 0.000 1.114 114 V CA -0.582 61.713 62.300 -0.008 0.000 0.940 114 V CB 2.278 34.130 31.823 0.047 0.000 1.021 114 V HN 0.773 nan 8.190 nan 0.000 0.426 115 N N 3.834 122.514 118.700 -0.032 0.000 2.707 115 N HA 0.752 5.492 4.740 0.000 0.000 0.235 115 N C -0.632 174.823 175.510 -0.092 0.000 1.028 115 N CA 0.207 53.232 53.050 -0.042 0.000 0.906 115 N CB 1.296 39.762 38.487 -0.035 0.000 1.131 115 N HN 0.947 nan 8.380 nan 0.000 0.509 116 A N 1.540 124.309 122.820 -0.084 0.000 2.469 116 A HA 0.725 5.045 4.320 0.000 0.000 0.299 116 A C -0.045 177.549 177.584 0.016 0.000 1.098 116 A CA -0.686 51.255 52.037 -0.160 0.000 0.737 116 A CB 0.877 19.739 19.000 -0.231 0.000 1.312 116 A HN 0.587 nan 8.150 nan 0.000 0.414 117 S N -0.321 115.484 115.700 0.175 0.000 2.686 117 S HA 0.503 4.973 4.470 0.000 0.000 0.270 117 S C 0.438 175.104 174.600 0.110 0.000 1.194 117 S CA 0.179 58.429 58.200 0.084 0.000 0.990 117 S CB 0.138 63.308 63.200 -0.050 0.000 1.029 117 S HN 1.435 nan 8.310 nan 0.000 0.560 118 F N -1.608 118.376 119.950 0.056 0.000 2.769 118 F HA 0.642 5.169 4.527 0.000 0.000 0.304 118 F C 1.272 177.076 175.800 0.006 0.000 1.158 118 F CA -0.532 57.486 58.000 0.030 0.000 1.398 118 F CB -0.722 38.287 39.000 0.015 0.000 1.094 118 F HN 0.576 nan 8.300 nan 0.000 0.553 119 A N -1.097 121.681 122.820 -0.070 0.000 2.390 119 A HA 0.255 4.575 4.320 0.000 0.000 0.232 119 A C -0.215 177.277 177.584 -0.154 0.000 1.233 119 A CA -0.254 51.718 52.037 -0.108 0.000 0.907 119 A CB -0.844 18.002 19.000 -0.257 0.000 0.967 119 A HN 0.492 nan 8.150 nan 0.000 0.512 120 H N 0.078 119.110 119.070 -0.064 0.000 2.502 120 H HA 0.563 5.119 4.556 0.000 0.000 0.327 120 H C -0.173 175.102 175.328 -0.088 0.000 1.099 120 H CA 0.398 56.378 56.048 -0.114 0.000 1.323 120 H CB 1.261 30.923 29.762 -0.167 0.000 1.450 120 H HN 0.220 nan 8.280 nan 0.000 0.502 121 S N 1.272 116.974 115.700 0.003 0.000 2.568 121 S HA 0.809 5.279 4.470 0.000 0.000 0.302 121 S C -0.018 174.563 174.600 -0.032 0.000 1.082 121 S CA -0.208 57.993 58.200 0.001 0.000 1.009 121 S CB 1.946 65.144 63.200 -0.003 0.000 1.069 121 S HN 1.023 nan 8.310 nan 0.000 0.500 122 G N 0.030 108.871 108.800 0.067 0.000 2.359 122 G HA2 0.556 4.516 3.960 0.000 0.000 0.314 122 G HA3 0.556 4.516 3.960 0.000 0.000 0.314 122 G C -1.757 173.348 174.900 0.341 0.000 1.364 122 G CA -0.156 45.070 45.100 0.209 0.000 0.978 122 G HN 1.264 nan 8.290 nan 0.000 0.615 123 A N -0.616 122.475 122.820 0.452 0.000 2.577 123 A HA 0.833 5.153 4.320 0.000 0.000 0.297 123 A C -1.022 176.609 177.584 0.079 0.000 1.060 123 A CA -0.491 51.695 52.037 0.249 0.000 0.697 123 A CB 1.092 20.175 19.000 0.139 0.000 1.281 123 A HN 1.353 nan 8.150 nan 0.000 0.402 124 L N 0.175 121.379 121.223 -0.032 0.000 2.286 124 L HA 0.797 5.137 4.340 0.000 0.000 0.265 124 L C -0.490 176.351 176.870 -0.049 0.000 1.012 124 L CA -0.888 53.858 54.840 -0.157 0.000 0.818 124 L CB 2.218 44.116 42.059 -0.269 0.000 1.337 124 L HN 0.804 nan 8.230 nan 0.000 0.438 125 C N 1.935 121.206 119.300 -0.049 0.000 2.381 125 C HA 0.646 5.106 4.460 0.000 0.000 0.328 125 C C -0.503 174.482 174.990 -0.007 0.000 1.190 125 C CA -0.596 58.429 59.018 0.011 0.000 1.369 125 C CB 0.663 28.408 27.740 0.009 0.000 2.029 125 C HN 0.546 nan 8.230 nan 0.000 0.448 126 V N 6.792 126.711 119.914 0.009 0.000 2.357 126 V HA 0.901 5.021 4.120 0.000 0.000 0.284 126 V C 0.090 176.193 176.094 0.014 0.000 1.018 126 V CA 0.381 62.661 62.300 -0.033 0.000 0.841 126 V CB 0.921 32.696 31.823 -0.081 0.000 0.991 126 V HN 1.301 nan 8.190 nan 0.000 0.437 127 A N 5.300 128.118 122.820 -0.003 0.000 2.350 127 A HA 1.010 5.330 4.320 0.000 0.000 0.318 127 A C 0.009 177.570 177.584 -0.038 0.000 1.132 127 A CA -0.425 51.639 52.037 0.045 0.000 0.811 127 A CB 1.925 20.988 19.000 0.104 0.000 1.313 127 A HN 2.162 nan 8.150 nan 0.000 0.454 128 A N 0.880 123.703 122.820 0.004 0.000 2.285 128 A HA 0.606 4.926 4.320 0.000 0.000 0.310 128 A C -0.826 176.865 177.584 0.178 0.000 1.266 128 A CA -0.376 51.676 52.037 0.026 0.000 0.832 128 A CB 0.386 19.316 19.000 -0.116 0.000 1.163 128 A HN 1.028 nan 8.150 nan 0.000 0.499 129 V N 4.853 124.801 119.914 0.056 0.000 2.398 129 V HA 0.428 4.548 4.120 0.000 0.000 0.286 129 V C -2.410 173.651 176.094 -0.055 0.000 1.026 129 V CA -1.795 60.363 62.300 -0.238 0.000 0.868 129 V CB 1.593 33.124 31.823 -0.488 0.000 0.982 129 V HN 0.771 nan 8.190 nan 0.000 0.443 130 P HA 0.288 nan 4.420 nan 0.000 0.284 130 P C -0.194 176.983 177.300 -0.204 0.000 1.253 130 P CA -0.087 62.743 63.100 -0.449 0.000 0.800 130 P CB 0.498 31.933 31.700 -0.442 0.000 0.961 131 E N -0.267 119.835 120.200 -0.163 0.000 2.269 131 E HA -0.281 4.069 4.350 0.000 0.000 0.223 131 E C -0.437 176.155 176.600 -0.014 0.000 1.244 131 E CA 0.748 57.128 56.400 -0.034 0.000 0.713 131 E CB -2.384 27.299 29.700 -0.028 0.000 1.178 131 E HN 0.581 nan 8.360 nan 0.000 0.370 132 Y N 1.443 121.675 120.300 -0.113 0.000 2.497 132 Y HA 0.161 4.711 4.550 0.000 0.000 0.334 132 Y C 0.927 176.801 175.900 -0.044 0.000 1.199 132 Y CA 0.661 58.696 58.100 -0.109 0.000 1.425 132 Y CB 0.622 38.999 38.460 -0.139 0.000 1.291 132 Y HN 0.216 nan 8.280 nan 0.000 0.562 133 E N 3.375 123.104 120.200 -0.786 0.000 2.392 133 E HA 0.420 4.769 4.350 0.000 0.000 0.279 133 E C -1.207 175.034 176.600 -0.597 0.000 0.964 133 E CA -0.765 55.346 56.400 -0.481 0.000 0.777 133 E CB 2.361 31.942 29.700 -0.198 0.000 1.249 133 E HN 0.776 nan 8.360 nan 0.000 0.449 134 H N 0.816 119.618 119.070 -0.446 0.000 1.907 134 H HA -0.101 4.455 4.556 0.000 0.000 0.115 134 H C 0.515 175.622 175.328 -0.370 0.000 1.288 134 H CA 2.306 58.118 56.048 -0.394 0.000 0.570 134 H CB -0.688 28.854 29.762 -0.368 0.000 0.387 134 H HN 0.690 nan 8.280 nan 0.000 0.205 135 T N 2.452 116.852 114.554 -0.256 0.000 4.161 135 T HA -0.354 3.996 4.350 0.000 0.000 0.224 135 T C 0.266 174.903 174.700 -0.105 0.000 1.116 135 T CA 1.549 63.552 62.100 -0.161 0.000 1.486 135 T CB -2.051 66.858 68.868 0.067 0.000 0.798 135 T HN 0.875 nan 8.240 nan 0.000 0.713 136 H N 0.371 119.346 119.070 -0.157 0.000 2.404 136 H HA -0.226 4.330 4.556 0.000 0.000 0.323 136 H C 0.946 176.244 175.328 -0.049 0.000 1.029 136 H CA 1.010 56.996 56.048 -0.103 0.000 1.111 136 H CB -1.913 27.775 29.762 -0.123 0.000 1.524 136 H HN 0.799 nan 8.280 nan 0.000 0.394 137 E N -0.202 120.029 120.200 0.052 0.000 3.146 137 E HA -0.255 4.095 4.350 0.000 0.000 0.277 137 E C -0.389 176.244 176.600 0.055 0.000 1.003 137 E CA 1.240 57.669 56.400 0.047 0.000 0.861 137 E CB -0.513 29.210 29.700 0.038 0.000 1.436 137 E HN 0.703 nan 8.360 nan 0.000 0.455 138 K N 0.511 120.953 120.400 0.071 0.000 2.449 138 K HA 0.342 4.662 4.320 0.000 0.000 0.237 138 K C 0.049 176.691 176.600 0.070 0.000 1.265 138 K CA 0.358 56.683 56.287 0.063 0.000 1.193 138 K CB 0.599 33.142 32.500 0.071 0.000 1.515 138 K HN 0.204 nan 8.250 nan 0.000 0.259 139 A N 2.326 125.183 122.820 0.062 0.000 2.409 139 A HA 0.241 4.561 4.320 0.000 0.000 0.262 139 A C 0.859 178.489 177.584 0.076 0.000 1.113 139 A CA -0.426 51.653 52.037 0.071 0.000 0.790 139 A CB -0.268 18.770 19.000 0.063 0.000 1.046 139 A HN 0.831 nan 8.150 nan 0.000 0.496 140 L N 0.098 121.378 121.223 0.095 0.000 3.865 140 L HA -0.191 4.149 4.340 0.000 0.000 0.408 140 L C 0.014 176.949 176.870 0.109 0.000 1.209 140 L CA 0.774 55.676 54.840 0.104 0.000 0.940 140 L CB -2.090 40.022 42.059 0.089 0.000 1.971 140 L HN 0.775 nan 8.230 nan 0.000 0.899 141 K N 0.066 120.541 120.400 0.124 0.000 2.345 141 K HA 0.392 4.712 4.320 0.000 0.000 0.255 141 K C -0.511 176.235 176.600 0.243 0.000 0.934 141 K CA -0.861 55.504 56.287 0.130 0.000 0.801 141 K CB 1.419 33.963 32.500 0.074 0.000 1.137 141 K HN -0.041 nan 8.250 nan 0.000 0.424 142 W N 2.641 123.902 121.300 -0.065 0.000 2.308 142 W HA 0.070 4.730 4.660 0.000 0.000 0.324 142 W C 0.774 177.278 176.519 -0.025 0.000 1.387 142 W CA -0.137 57.169 57.345 -0.065 0.000 1.250 142 W CB -0.026 29.375 29.460 -0.097 0.000 1.257 142 W HN 0.619 nan 8.180 nan 0.000 0.554 143 S N 1.299 117.089 115.700 0.150 0.000 2.998 143 S HA 0.736 5.206 4.470 0.000 0.000 0.321 143 S C -1.022 173.567 174.600 -0.018 0.000 1.171 143 S CA -1.210 57.038 58.200 0.081 0.000 0.882 143 S CB 2.624 65.856 63.200 0.055 0.000 1.301 143 S HN 0.366 nan 8.310 nan 0.000 0.629 144 E N -0.341 119.797 120.200 -0.104 0.000 2.292 144 E HA 0.767 5.117 4.350 0.000 0.000 0.272 144 E C -1.507 174.928 176.600 -0.275 0.000 0.881 144 E CA -0.591 55.601 56.400 -0.346 0.000 0.754 144 E CB 1.937 31.429 29.700 -0.348 0.000 1.201 144 E HN 0.578 nan 8.360 nan 0.000 0.425 145 L N 0.777 121.763 121.223 -0.395 0.000 2.510 145 L HA 0.603 4.943 4.340 0.000 0.000 0.252 145 L C -0.946 175.794 176.870 -0.215 0.000 1.091 145 L CA -1.186 53.564 54.840 -0.150 0.000 0.888 145 L CB 1.544 43.638 42.059 0.058 0.000 1.507 145 L HN 0.279 nan 8.230 nan 0.000 0.407 146 E N 0.999 121.201 120.200 0.003 0.000 2.114 146 E HA 0.311 4.661 4.350 0.000 0.000 0.266 146 E C -1.119 175.524 176.600 0.072 0.000 0.896 146 E CA -0.454 55.957 56.400 0.017 0.000 0.750 146 E CB 1.073 30.809 29.700 0.060 0.000 1.121 146 E HN 0.226 nan 8.360 nan 0.000 0.413 147 E N 3.548 123.771 120.200 0.038 0.000 2.383 147 E HA 0.118 4.468 4.350 0.000 0.000 0.264 147 E C -1.882 174.746 176.600 0.047 0.000 1.050 147 E CA -1.841 54.566 56.400 0.012 0.000 0.896 147 E CB 0.481 30.215 29.700 0.058 0.000 0.982 147 E HN 0.340 nan 8.360 nan 0.000 0.424 148 P HA 0.131 nan 4.420 nan 0.000 0.212 148 P C 0.243 177.381 177.300 -0.271 0.000 1.816 148 P CA 0.496 63.512 63.100 -0.139 0.000 0.944 148 P CB 0.128 31.728 31.700 -0.167 0.000 1.896 149 A N 2.806 125.346 122.820 -0.467 0.000 1.346 149 A HA -0.366 3.954 4.320 0.000 0.000 0.342 149 A C 1.576 178.677 177.584 -0.805 0.000 1.689 149 A CA 2.181 53.571 52.037 -1.079 0.000 1.090 149 A CB -3.074 15.713 19.000 -0.356 0.000 1.472 149 A HN 0.455 nan 8.150 nan 0.000 0.721 150 Y N 0.405 120.476 120.300 -0.381 0.000 2.384 150 Y HA 0.050 4.600 4.550 0.000 0.000 0.289 150 Y C 2.290 178.063 175.900 -0.213 0.000 1.152 150 Y CA 2.365 60.315 58.100 -0.251 0.000 1.258 150 Y CB -1.287 37.081 38.460 -0.153 0.000 0.979 150 Y HN 0.401 nan 8.280 nan 0.000 0.549 151 T N 0.691 114.734 114.554 -0.851 0.000 2.852 151 T HA -0.123 4.227 4.350 0.000 0.000 0.256 151 T C 1.437 176.020 174.700 -0.196 0.000 1.038 151 T CA 1.484 63.243 62.100 -0.567 0.000 1.141 151 T CB -0.660 67.865 68.868 -0.571 0.000 0.869 151 T HN 0.721 nan 8.240 nan 0.000 0.439 152 Y N 1.804 122.025 120.300 -0.131 0.000 2.293 152 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 152 Y C 2.182 178.063 175.900 -0.031 0.000 1.137 152 Y CA 0.445 58.511 58.100 -0.056 0.000 1.202 152 Y CB -1.065 37.381 38.460 -0.023 0.000 0.990 152 Y HN 0.177 nan 8.280 nan 0.000 0.537 153 Q N 0.399 120.163 119.800 -0.060 0.000 2.079 153 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 153 Q C 1.607 177.607 176.000 -0.000 0.000 0.974 153 Q CA 1.773 57.584 55.803 0.014 0.000 0.840 153 Q CB -0.147 28.542 28.738 -0.081 0.000 0.898 153 Q HN 0.698 nan 8.270 nan 0.000 0.430 154 Q N -0.079 119.703 119.800 -0.031 0.000 2.220 154 Q HA 0.080 4.420 4.340 0.000 0.000 0.205 154 Q C 1.353 177.327 176.000 -0.044 0.000 0.865 154 Q CA -0.245 55.537 55.803 -0.035 0.000 0.960 154 Q CB 0.396 29.127 28.738 -0.012 0.000 1.097 154 Q HN 0.180 nan 8.270 nan 0.000 0.493 155 L N 0.573 121.800 121.223 0.006 0.000 2.261 155 L HA -0.141 4.199 4.340 0.000 0.000 0.216 155 L C 1.706 178.571 176.870 -0.007 0.000 1.114 155 L CA 1.572 56.474 54.840 0.104 0.000 0.777 155 L CB -0.124 41.992 42.059 0.096 0.000 0.910 155 L HN 0.076 nan 8.230 nan 0.000 0.440 156 S N -2.116 113.450 115.700 -0.224 0.000 2.547 156 S HA -0.089 4.381 4.470 0.000 0.000 0.235 156 S C 1.836 176.263 174.600 -0.288 0.000 0.980 156 S CA 0.823 58.655 58.200 -0.614 0.000 0.941 156 S CB -0.351 62.561 63.200 -0.479 0.000 0.763 156 S HN 0.308 nan 8.310 nan 0.000 0.532 157 V N 0.717 120.527 119.914 -0.175 0.000 3.217 157 V HA 0.157 4.277 4.120 0.000 0.000 0.264 157 V C 0.214 176.202 176.094 -0.176 0.000 1.135 157 V CA 0.888 63.078 62.300 -0.184 0.000 1.142 157 V CB -0.474 31.181 31.823 -0.280 0.000 0.754 157 V HN 0.390 nan 8.190 nan 0.000 0.484 158 F N -0.002 119.998 119.950 0.084 0.000 2.450 158 F HA 0.456 4.983 4.527 0.000 0.000 0.328 158 F C -1.952 173.920 175.800 0.120 0.000 1.068 158 F CA -2.782 55.296 58.000 0.129 0.000 1.007 158 F CB 0.586 39.669 39.000 0.139 0.000 1.251 158 F HN -0.146 nan 8.300 nan 0.000 0.492 159 P HA 0.045 nan 4.420 nan 0.000 0.263 159 P C -1.059 176.324 177.300 0.138 0.000 1.195 159 P CA 0.767 63.874 63.100 0.012 0.000 0.762 159 P CB 0.209 31.776 31.700 -0.222 0.000 0.799 160 H N 1.383 120.432 119.070 -0.034 0.000 2.917 160 H HA 0.565 5.121 4.556 0.000 0.000 0.269 160 H C -1.633 173.668 175.328 -0.044 0.000 1.488 160 H CA -0.851 55.179 56.048 -0.030 0.000 1.173 160 H CB 1.065 30.839 29.762 0.019 0.000 1.868 160 H HN 0.341 nan 8.280 nan 0.000 0.600 161 Q N 0.618 120.332 119.800 -0.143 0.000 2.386 161 Q HA 0.420 4.760 4.340 0.000 0.000 0.274 161 Q C -1.312 174.727 176.000 0.065 0.000 1.011 161 Q CA -0.695 55.019 55.803 -0.150 0.000 0.867 161 Q CB 3.296 31.960 28.738 -0.122 0.000 1.409 161 Q HN 0.492 nan 8.270 nan 0.000 0.395 162 L N 3.010 124.280 121.223 0.077 0.000 2.350 162 L HA 0.427 4.767 4.340 0.000 0.000 0.275 162 L C -0.482 176.414 176.870 0.043 0.000 1.099 162 L CA -0.444 54.450 54.840 0.089 0.000 0.808 162 L CB 0.888 43.001 42.059 0.091 0.000 1.149 162 L HN 0.541 nan 8.230 nan 0.000 0.442 163 L N 4.595 125.841 121.223 0.038 0.000 2.387 163 L HA 0.311 4.651 4.340 0.000 0.000 0.259 163 L C -0.301 176.615 176.870 0.078 0.000 1.050 163 L CA -0.381 54.483 54.840 0.039 0.000 0.922 163 L CB 0.575 42.643 42.059 0.015 0.000 1.280 163 L HN 0.558 nan 8.230 nan 0.000 0.449 164 N N 3.132 121.878 118.700 0.077 0.000 2.430 164 N HA 0.138 4.878 4.740 0.000 0.000 0.265 164 N C 0.897 176.468 175.510 0.102 0.000 1.100 164 N CA -0.072 53.034 53.050 0.094 0.000 0.961 164 N CB 1.286 39.814 38.487 0.068 0.000 1.075 164 N HN 0.602 nan 8.380 nan 0.000 0.478 165 L N 3.133 124.436 121.223 0.133 0.000 2.456 165 L HA -0.101 4.239 4.340 0.000 0.000 0.224 165 L C 1.975 178.901 176.870 0.092 0.000 1.148 165 L CA 0.787 55.695 54.840 0.114 0.000 0.825 165 L CB -0.174 41.948 42.059 0.104 0.000 0.937 165 L HN 0.609 nan 8.230 nan 0.000 0.450 166 R N -1.604 118.945 120.500 0.081 0.000 2.280 166 R HA 0.045 4.385 4.340 0.000 0.000 0.195 166 R C 1.280 177.612 176.300 0.054 0.000 0.935 166 R CA 0.953 57.095 56.100 0.070 0.000 1.033 166 R CB -0.244 30.091 30.300 0.059 0.000 0.964 166 R HN 0.031 nan 8.270 nan 0.000 0.489 167 T N -1.046 113.538 114.554 0.050 0.000 3.098 167 T HA 0.191 4.541 4.350 0.000 0.000 0.246 167 T C -0.082 174.637 174.700 0.033 0.000 0.983 167 T CA 0.284 62.404 62.100 0.035 0.000 1.094 167 T CB -0.058 68.828 68.868 0.029 0.000 1.035 167 T HN 0.477 nan 8.240 nan 0.000 0.456 168 N N 0.599 119.323 118.700 0.039 0.000 2.629 168 N HA 0.537 5.277 4.740 0.000 0.000 0.279 168 N C 0.048 175.580 175.510 0.038 0.000 1.344 168 N CA -0.558 52.510 53.050 0.030 0.000 0.789 168 N CB 1.419 39.917 38.487 0.018 0.000 1.508 168 N HN 0.037 nan 8.380 nan 0.000 0.516 169 S N -1.955 113.759 115.700 0.024 0.000 2.733 169 S HA 0.385 4.855 4.470 0.000 0.000 0.247 169 S C -0.403 174.199 174.600 0.003 0.000 1.043 169 S CA -0.319 57.894 58.200 0.021 0.000 1.066 169 S CB -0.162 63.048 63.200 0.017 0.000 1.045 169 S HN 0.445 nan 8.310 nan 0.000 0.586 170 S N 0.478 116.175 115.700 -0.005 0.000 2.595 170 S HA 0.805 5.275 4.470 0.000 0.000 0.281 170 S C -1.178 173.413 174.600 -0.015 0.000 1.117 170 S CA -0.680 57.509 58.200 -0.019 0.000 0.873 170 S CB 2.149 65.330 63.200 -0.031 0.000 1.108 170 S HN 0.171 nan 8.310 nan 0.000 0.477 171 V N 1.839 121.742 119.914 -0.019 0.000 2.760 171 V HA 0.466 4.586 4.120 0.000 0.000 0.309 171 V C -1.017 175.093 176.094 0.027 0.000 1.077 171 V CA -0.540 61.751 62.300 -0.016 0.000 0.910 171 V CB 1.906 33.705 31.823 -0.040 0.000 1.008 171 V HN 0.996 nan 8.190 nan 0.000 0.424 172 H N 5.401 124.399 119.070 -0.120 0.000 2.823 172 H HA 0.697 5.253 4.556 0.000 0.000 0.332 172 H C -1.797 173.416 175.328 -0.192 0.000 0.980 172 H CA -0.693 55.270 56.048 -0.142 0.000 1.286 172 H CB 1.417 31.098 29.762 -0.135 0.000 1.541 172 H HN 0.498 nan 8.280 nan 0.000 0.521 173 L N 5.614 126.712 121.223 -0.207 0.000 2.386 173 L HA 0.465 4.805 4.340 0.000 0.000 0.271 173 L C -0.819 175.823 176.870 -0.380 0.000 0.993 173 L CA -1.116 53.514 54.840 -0.349 0.000 0.819 173 L CB 2.287 44.200 42.059 -0.245 0.000 1.294 173 L HN 0.338 nan 8.230 nan 0.000 0.414 174 V N 4.065 123.687 119.914 -0.485 0.000 2.444 174 V HA 0.529 4.649 4.120 0.000 0.000 0.294 174 V C -0.018 175.915 176.094 -0.269 0.000 1.022 174 V CA -0.506 61.586 62.300 -0.347 0.000 0.850 174 V CB 1.665 33.220 31.823 -0.446 0.000 0.992 174 V HN 0.754 nan 8.190 nan 0.000 0.426 175 M N 5.568 125.004 119.600 -0.274 0.000 2.393 175 M HA 0.735 5.215 4.480 0.000 0.000 0.316 175 M C -3.032 173.185 176.300 -0.139 0.000 1.087 175 M CA -1.926 53.115 55.300 -0.432 0.000 0.937 175 M CB 2.727 34.533 32.600 -1.324 0.000 1.668 175 M HN 0.279 nan 8.290 nan 0.000 0.438 176 P HA 0.152 nan 4.420 nan 0.000 0.276 176 P C -1.298 176.272 177.300 0.450 0.000 1.261 176 P CA -0.206 63.048 63.100 0.257 0.000 0.800 176 P CB 0.705 32.575 31.700 0.284 0.000 1.066 177 Y N 1.476 121.944 120.300 0.280 0.000 2.497 177 Y HA 0.388 4.938 4.550 0.000 0.000 0.334 177 Y C -0.195 175.892 175.900 0.312 0.000 1.199 177 Y CA 0.336 58.616 58.100 0.300 0.000 1.425 177 Y CB 0.188 38.733 38.460 0.141 0.000 1.291 177 Y HN 0.267 nan 8.280 nan 0.000 0.562 178 I N 4.679 124.751 120.570 -0.830 0.000 2.827 178 I HA 0.726 4.896 4.170 0.000 0.000 0.298 178 I C -0.568 175.032 176.117 -0.860 0.000 1.235 178 I CA -0.439 60.464 61.300 -0.662 0.000 1.021 178 I CB 2.208 39.957 38.000 -0.419 0.000 1.259 178 I HN 0.869 nan 8.210 nan 0.000 0.427 179 G N 5.345 113.891 108.800 -0.424 0.000 2.325 179 G HA2 0.247 4.207 3.960 0.000 0.000 0.297 179 G HA3 0.247 4.207 3.960 0.000 0.000 0.297 179 G C -2.743 172.148 174.900 -0.016 0.000 1.448 179 G CA -0.437 44.583 45.100 -0.134 0.000 0.838 179 G HN 0.388 nan 8.290 nan 0.000 0.579 180 P HA 0.163 nan 4.420 nan 0.000 0.221 180 P C 0.986 178.311 177.300 0.042 0.000 1.150 180 P CA 1.530 64.627 63.100 -0.005 0.000 0.800 180 P CB 0.357 32.029 31.700 -0.047 0.000 0.787 181 G N -0.087 108.772 108.800 0.099 0.000 2.600 181 G HA2 0.438 4.398 3.960 0.000 0.000 0.303 181 G HA3 0.438 4.398 3.960 0.000 0.000 0.303 181 G C -2.334 172.692 174.900 0.210 0.000 1.253 181 G CA -1.362 43.806 45.100 0.113 0.000 0.974 181 G HN -0.249 nan 8.290 nan 0.000 0.483 182 P HA 0.074 nan 4.420 nan 0.000 0.229 182 P C 0.433 177.650 177.300 -0.138 0.000 1.150 182 P CA 1.273 64.423 63.100 0.083 0.000 0.765 182 P CB 0.375 32.086 31.700 0.019 0.000 0.783 183 T N -3.017 111.500 114.554 -0.063 0.000 2.722 183 T HA 0.478 4.828 4.350 0.000 0.000 0.314 183 T C -1.452 173.299 174.700 0.085 0.000 1.675 183 T CA -0.359 61.608 62.100 -0.222 0.000 1.003 183 T CB 0.887 69.629 68.868 -0.209 0.000 1.602 183 T HN -0.075 nan 8.240 nan 0.000 0.496 184 T N 0.702 115.318 114.554 0.103 0.000 2.681 184 T HA 0.629 4.979 4.350 0.000 0.000 0.296 184 T C -1.229 173.498 174.700 0.045 0.000 1.157 184 T CA -0.922 61.271 62.100 0.154 0.000 1.025 184 T CB 1.381 70.466 68.868 0.362 0.000 1.441 184 T HN 0.552 nan 8.240 nan 0.000 0.504 185 N N 0.569 119.302 118.700 0.054 0.000 2.511 185 N HA 0.333 5.073 4.740 0.000 0.000 0.249 185 N C 0.696 176.266 175.510 0.099 0.000 0.971 185 N CA -0.945 52.102 53.050 -0.004 0.000 0.938 185 N CB 0.424 38.888 38.487 -0.039 0.000 1.131 185 N HN 0.690 nan 8.380 nan 0.000 0.505 186 L N 1.872 123.158 121.223 0.105 0.000 2.450 186 L HA -0.111 4.229 4.340 0.000 0.000 0.224 186 L C 1.464 178.411 176.870 0.128 0.000 1.149 186 L CA 0.923 55.850 54.840 0.146 0.000 0.816 186 L CB -0.241 41.925 42.059 0.179 0.000 0.932 186 L HN 0.530 nan 8.230 nan 0.000 0.449 187 T N -0.237 114.380 114.554 0.104 0.000 2.904 187 T HA -0.035 4.315 4.350 0.000 0.000 0.267 187 T C 1.739 176.500 174.700 0.102 0.000 1.059 187 T CA 0.959 63.115 62.100 0.094 0.000 1.137 187 T CB 0.077 68.996 68.868 0.085 0.000 0.879 187 T HN 0.267 nan 8.240 nan 0.000 0.467 188 L N -0.934 120.362 121.223 0.122 0.000 2.664 188 L HA 0.354 4.694 4.340 0.000 0.000 0.233 188 L C 0.662 177.655 176.870 0.204 0.000 1.113 188 L CA 0.035 54.954 54.840 0.131 0.000 0.896 188 L CB 0.309 42.433 42.059 0.108 0.000 1.163 188 L HN 0.330 nan 8.230 nan 0.000 0.497 189 H N 0.055 119.173 119.070 0.080 0.000 2.954 189 H HA 0.338 4.894 4.556 0.000 0.000 0.361 189 H C -1.324 174.078 175.328 0.123 0.000 1.122 189 H CA -0.671 55.427 56.048 0.083 0.000 1.217 189 H CB 1.857 31.663 29.762 0.073 0.000 1.776 189 H HN -0.100 nan 8.280 nan 0.000 0.533 190 N N 6.173 124.751 118.700 -0.204 0.000 2.623 190 N HA 0.199 4.939 4.740 0.000 0.000 0.256 190 N C -2.082 173.226 175.510 -0.336 0.000 1.045 190 N CA -1.717 51.242 53.050 -0.151 0.000 0.863 190 N CB 2.003 40.510 38.487 0.033 0.000 1.182 190 N HN 0.447 nan 8.380 nan 0.000 0.523 191 P HA -0.094 nan 4.420 nan 0.000 0.214 191 P C -0.377 176.732 177.300 -0.319 0.000 1.163 191 P CA 1.284 64.091 63.100 -0.487 0.000 0.883 191 P CB 0.228 31.613 31.700 -0.526 0.000 0.788 192 W N -0.282 121.019 121.300 0.000 0.000 2.365 192 W HA 0.466 5.126 4.660 0.000 0.000 0.316 192 W C 0.331 176.787 176.519 -0.104 0.000 1.164 192 W CA -0.313 57.028 57.345 -0.007 0.000 1.204 192 W CB 1.024 30.536 29.460 0.087 0.000 1.213 192 W HN -0.235 nan 8.180 nan 0.000 0.539 193 T N 3.165 117.802 114.554 0.139 0.000 2.971 193 T HA 0.554 4.904 4.350 0.000 0.000 0.304 193 T C -1.137 173.451 174.700 -0.186 0.000 1.038 193 T CA -0.673 61.372 62.100 -0.091 0.000 1.007 193 T CB 0.728 69.531 68.868 -0.107 0.000 1.055 193 T HN 0.279 nan 8.240 nan 0.000 0.451 194 I N 4.410 124.793 120.570 -0.311 0.000 2.325 194 I HA 0.451 4.621 4.170 0.000 0.000 0.291 194 I C -0.369 175.524 176.117 -0.373 0.000 1.019 194 I CA -0.573 60.537 61.300 -0.317 0.000 1.302 194 I CB 1.546 39.343 38.000 -0.337 0.000 1.401 194 I HN 0.473 nan 8.210 nan 0.000 0.485 195 V N 8.445 128.173 119.914 -0.310 0.000 2.347 195 V HA 0.386 4.506 4.120 0.000 0.000 0.280 195 V C 0.016 176.005 176.094 -0.174 0.000 1.021 195 V CA -0.456 61.667 62.300 -0.296 0.000 0.847 195 V CB 1.318 32.951 31.823 -0.316 0.000 0.990 195 V HN 0.436 nan 8.190 nan 0.000 0.444 196 I N 6.521 127.018 120.570 -0.121 0.000 2.330 196 I HA 0.459 4.629 4.170 0.000 0.000 0.286 196 I C -0.451 175.679 176.117 0.023 0.000 1.025 196 I CA -0.213 61.051 61.300 -0.060 0.000 1.197 196 I CB 1.361 39.314 38.000 -0.079 0.000 1.358 196 I HN 0.487 nan 8.210 nan 0.000 0.467 197 L N 7.618 128.811 121.223 -0.049 0.000 2.346 197 L HA 0.629 4.969 4.340 0.000 0.000 0.276 197 L C -0.652 176.143 176.870 -0.125 0.000 1.006 197 L CA -0.346 54.452 54.840 -0.071 0.000 0.817 197 L CB 1.490 43.516 42.059 -0.055 0.000 1.272 197 L HN 0.404 nan 8.230 nan 0.000 0.421 198 I N 6.172 126.650 120.570 -0.153 0.000 2.436 198 I HA 0.063 4.233 4.170 0.000 0.000 0.289 198 I C 0.615 176.674 176.117 -0.096 0.000 1.083 198 I CA 0.163 61.350 61.300 -0.188 0.000 1.372 198 I CB 0.916 38.836 38.000 -0.133 0.000 1.408 198 I HN 0.796 nan 8.210 nan 0.000 0.516 199 L N 4.063 125.256 121.223 -0.050 0.000 2.362 199 L HA 0.142 4.482 4.340 0.000 0.000 0.204 199 L C 0.980 177.861 176.870 0.019 0.000 1.060 199 L CA 0.626 55.449 54.840 -0.028 0.000 0.827 199 L CB 0.166 42.225 42.059 0.000 0.000 1.027 199 L HN 0.520 nan 8.230 nan 0.000 0.474 200 S N -0.035 115.724 115.700 0.098 0.000 2.659 200 S HA 0.322 4.792 4.470 0.000 0.000 0.312 200 S C -0.486 174.279 174.600 0.274 0.000 1.114 200 S CA -0.714 57.566 58.200 0.134 0.000 1.063 200 S CB 0.847 64.117 63.200 0.117 0.000 0.996 200 S HN 0.057 nan 8.310 nan 0.000 0.478 201 E N 1.910 122.253 120.200 0.238 0.000 2.458 201 E HA 0.099 4.449 4.350 0.000 0.000 0.264 201 E C -0.233 176.462 176.600 0.158 0.000 1.097 201 E CA 0.008 56.581 56.400 0.288 0.000 0.973 201 E CB 0.277 30.085 29.700 0.179 0.000 0.963 201 E HN 0.523 nan 8.360 nan 0.000 0.451 202 L N 2.503 123.700 121.223 -0.043 0.000 2.360 202 L HA 0.283 4.623 4.340 0.000 0.000 0.276 202 L C -0.064 176.472 176.870 -0.558 0.000 1.121 202 L CA 0.613 55.103 54.840 -0.584 0.000 0.845 202 L CB 0.232 41.545 42.059 -1.243 0.000 1.143 202 L HN 0.687 nan 8.230 nan 0.000 0.452 203 T N 1.792 116.119 114.554 -0.378 0.000 2.887 203 T HA 0.961 5.311 4.350 0.000 0.000 0.292 203 T C -0.029 174.600 174.700 -0.118 0.000 1.087 203 T CA -0.084 61.903 62.100 -0.189 0.000 1.009 203 T CB 1.578 70.420 68.868 -0.044 0.000 1.203 203 T HN 1.460 nan 8.240 nan 0.000 0.518 204 G N 1.208 110.008 108.800 0.001 0.000 2.428 204 G HA2 0.112 4.072 3.960 0.000 0.000 0.202 204 G HA3 0.112 4.072 3.960 0.000 0.000 0.202 204 G C -2.881 171.970 174.900 -0.081 0.000 1.247 204 G CA -0.617 44.418 45.100 -0.109 0.000 1.020 204 G HN 0.891 nan 8.290 nan 0.000 0.529 205 P HA 0.186 nan 4.420 nan 0.000 0.263 205 P C 1.363 178.667 177.300 0.007 0.000 1.168 205 P CA 1.141 64.095 63.100 -0.243 0.000 0.759 205 P CB 0.315 31.750 31.700 -0.442 0.000 0.782 206 G N 2.823 111.575 108.800 -0.080 0.000 2.475 206 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 206 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 206 G C 0.465 175.317 174.900 -0.080 0.000 1.125 206 G CA 0.342 45.308 45.100 -0.223 0.000 0.755 206 G HN 0.718 nan 8.290 nan 0.000 0.565 207 Q N 1.026 120.878 119.800 0.086 0.000 2.454 207 Q HA 0.278 4.618 4.340 0.000 0.000 0.247 207 Q C 0.135 176.232 176.000 0.162 0.000 1.028 207 Q CA 0.275 56.142 55.803 0.105 0.000 0.910 207 Q CB -0.067 28.724 28.738 0.087 0.000 1.276 207 Q HN 0.217 nan 8.270 nan 0.000 0.489 208 T N -1.968 112.627 114.554 0.070 0.000 2.816 208 T HA 0.427 4.777 4.350 0.000 0.000 0.282 208 T C 0.031 174.669 174.700 -0.104 0.000 0.993 208 T CA -0.905 61.207 62.100 0.019 0.000 0.994 208 T CB 1.055 69.965 68.868 0.070 0.000 1.025 208 T HN 0.422 nan 8.240 nan 0.000 0.529 209 V N 3.914 123.736 119.914 -0.154 0.000 2.313 209 V HA 0.369 4.489 4.120 0.000 0.000 0.278 209 V C -2.099 173.984 176.094 -0.018 0.000 1.017 209 V CA -2.004 60.193 62.300 -0.173 0.000 0.823 209 V CB 1.067 32.714 31.823 -0.294 0.000 1.010 209 V HN 0.826 nan 8.190 nan 0.000 0.443 210 P HA 0.160 nan 4.420 nan 0.000 0.271 210 P C -0.561 176.697 177.300 -0.069 0.000 1.216 210 P CA 0.071 63.150 63.100 -0.034 0.000 0.771 210 P CB 1.369 33.056 31.700 -0.022 0.000 0.864 211 V N 3.973 123.793 119.914 -0.158 0.000 2.407 211 V HA 0.355 4.475 4.120 0.000 0.000 0.278 211 V C 0.824 176.825 176.094 -0.155 0.000 1.037 211 V CA 0.127 62.288 62.300 -0.231 0.000 0.900 211 V CB 1.290 32.801 31.823 -0.520 0.000 0.983 211 V HN 0.564 nan 8.190 nan 0.000 0.459 212 T N 5.932 120.428 114.554 -0.097 0.000 2.908 212 T HA 0.759 5.109 4.350 0.000 0.000 0.290 212 T C -0.743 173.949 174.700 -0.013 0.000 1.034 212 T CA -0.464 61.620 62.100 -0.026 0.000 1.010 212 T CB 1.435 70.295 68.868 -0.014 0.000 1.068 212 T HN 0.706 nan 8.240 nan 0.000 0.481 213 M N 2.923 122.565 119.600 0.070 0.000 2.322 213 M HA 0.487 4.967 4.480 0.000 0.000 0.285 213 M C -1.175 175.233 176.300 0.179 0.000 1.119 213 M CA -0.555 54.800 55.300 0.091 0.000 0.953 213 M CB 1.780 34.421 32.600 0.068 0.000 1.701 213 M HN 0.614 nan 8.290 nan 0.000 0.479 214 S N 3.933 119.700 115.700 0.113 0.000 2.451 214 S HA 0.850 5.320 4.470 0.000 0.000 0.301 214 S C -1.145 173.557 174.600 0.170 0.000 1.116 214 S CA -0.577 57.697 58.200 0.123 0.000 1.093 214 S CB 1.616 64.843 63.200 0.045 0.000 1.017 214 S HN 0.561 nan 8.310 nan 0.000 0.482 215 V N 2.249 122.319 119.914 0.261 0.000 2.588 215 V HA 0.857 4.977 4.120 0.000 0.000 0.304 215 V C -0.085 176.211 176.094 0.336 0.000 1.042 215 V CA -0.570 61.911 62.300 0.302 0.000 0.877 215 V CB 1.388 33.444 31.823 0.389 0.000 0.996 215 V HN 1.238 nan 8.190 nan 0.000 0.425 216 A N 6.457 129.462 122.820 0.308 0.000 2.353 216 A HA 0.904 5.224 4.320 0.000 0.000 0.299 216 A C -3.053 174.644 177.584 0.187 0.000 1.089 216 A CA -1.795 50.367 52.037 0.209 0.000 0.736 216 A CB 1.751 20.808 19.000 0.096 0.000 1.195 216 A HN 0.601 nan 8.150 nan 0.000 0.447 217 P HA 0.384 nan 4.420 nan 0.000 0.271 217 P C -0.744 176.402 177.300 -0.257 0.000 1.216 217 P CA 0.243 63.070 63.100 -0.455 0.000 0.776 217 P CB 0.605 31.659 31.700 -1.076 0.000 0.881 218 I N 2.520 122.928 120.570 -0.271 0.000 2.533 218 I HA 0.173 4.343 4.170 0.000 0.000 0.290 218 I C -0.337 175.721 176.117 -0.098 0.000 1.056 218 I CA -0.587 60.639 61.300 -0.122 0.000 1.057 218 I CB 1.769 39.731 38.000 -0.063 0.000 1.240 218 I HN 0.385 nan 8.210 nan 0.000 0.423 219 D N 4.166 124.539 120.400 -0.045 0.000 2.699 219 D HA -0.169 4.471 4.640 0.000 0.000 0.239 219 D C 0.094 176.376 176.300 -0.030 0.000 1.136 219 D CA 0.834 54.820 54.000 -0.023 0.000 0.668 219 D CB -0.704 40.092 40.800 -0.007 0.000 1.060 219 D HN 0.593 nan 8.370 nan 0.000 0.429 220 A N 0.407 123.217 122.820 -0.016 0.000 2.440 220 A HA 0.577 4.897 4.320 0.000 0.000 0.251 220 A C 0.647 178.232 177.584 0.002 0.000 1.089 220 A CA 0.064 52.116 52.037 0.025 0.000 0.779 220 A CB 0.529 19.637 19.000 0.181 0.000 1.022 220 A HN 0.272 nan 8.150 nan 0.000 0.492 221 M N 2.919 122.498 119.600 -0.035 0.000 2.327 221 M HA 0.444 4.924 4.480 0.000 0.000 0.298 221 M C -1.168 175.070 176.300 -0.103 0.000 1.065 221 M CA -0.509 54.748 55.300 -0.070 0.000 0.916 221 M CB 2.175 34.728 32.600 -0.077 0.000 1.630 221 M HN 0.331 nan 8.290 nan 0.000 0.442 222 V N 2.710 122.533 119.914 -0.153 0.000 2.715 222 V HA 0.576 4.696 4.120 0.000 0.000 0.310 222 V C -0.472 175.515 176.094 -0.178 0.000 1.054 222 V CA -0.645 61.515 62.300 -0.232 0.000 0.928 222 V CB 2.448 34.010 31.823 -0.435 0.000 1.007 222 V HN 0.873 nan 8.190 nan 0.000 0.437 223 N N 1.247 119.907 118.700 -0.066 0.000 2.321 223 N HA 0.477 5.217 4.740 0.000 0.000 0.290 223 N C 0.041 175.686 175.510 0.225 0.000 1.212 223 N CA 0.024 53.114 53.050 0.066 0.000 0.767 223 N CB 2.144 40.663 38.487 0.055 0.000 1.494 223 N HN 1.034 nan 8.380 nan 0.000 0.479 224 G N 2.734 111.650 108.800 0.194 0.000 2.381 224 G HA2 -0.179 3.781 3.960 0.000 0.000 0.206 224 G HA3 -0.179 3.781 3.960 0.000 0.000 0.206 224 G C -2.502 172.487 174.900 0.147 0.000 0.274 224 G CA -0.585 44.617 45.100 0.170 0.000 1.035 224 G HN 0.342 nan 8.290 nan 0.000 0.449 225 P HA 0.248 nan 4.420 nan 0.000 0.268 225 P C 0.576 177.797 177.300 -0.132 0.000 1.205 225 P CA -0.078 62.890 63.100 -0.219 0.000 0.771 225 P CB 1.072 32.664 31.700 -0.180 0.000 0.858 226 L N 4.444 125.568 121.223 -0.166 0.000 2.416 226 L HA 0.455 4.795 4.340 0.000 0.000 0.262 226 L C -1.508 175.307 176.870 -0.092 0.000 1.093 226 L CA -2.170 52.613 54.840 -0.094 0.000 0.801 226 L CB -0.328 41.690 42.059 -0.068 0.000 1.191 226 L HN 0.281 nan 8.230 nan 0.000 0.459 227 P HA 0.055 nan 4.420 nan 0.000 0.272 227 P C -0.955 176.314 177.300 -0.052 0.000 1.248 227 P CA -0.417 62.652 63.100 -0.052 0.000 0.799 227 P CB 0.282 31.959 31.700 -0.040 0.000 0.997 228 N N 1.445 120.120 118.700 -0.042 0.000 2.530 228 N HA 0.117 4.857 4.740 0.000 0.000 0.273 228 N C -1.896 173.596 175.510 -0.030 0.000 1.173 228 N CA -0.908 52.120 53.050 -0.037 0.000 0.967 228 N CB -0.031 38.438 38.487 -0.030 0.000 1.109 228 N HN 0.317 nan 8.380 nan 0.000 0.453 229 P HA 0.180 nan 4.420 nan 0.000 0.225 229 P C -0.413 176.878 177.300 -0.015 0.000 1.768 229 P CA 0.172 63.260 63.100 -0.020 0.000 0.943 229 P CB 0.159 31.847 31.700 -0.020 0.000 1.936 230 E N 0.000 120.191 120.200 -0.014 0.000 2.725 230 E HA 0.000 4.350 4.350 0.000 0.000 0.291 230 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 230 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440