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 1d2h_1_B DATA FIRST_RESID 41 DATA SEQUENCE TAEYKAWLLG LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM DATA SEQUENCE LKYALKERWN RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF DATA SEQUENCE AHLPDSKGDQ SEHRLALKNI ASMVRPGGLL VIDHKNYDYI LSTGCAPPGK DATA SEQUENCE NIYYKSDLTK DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL DATA SEQUENCE SYYPHCLASF TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK DATA SEQUENCE TG 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.783 174.700 0.138 0.000 1.109 41 T CA 0.000 62.198 62.100 0.164 0.000 1.349 41 T CB 0.000 68.926 68.868 0.097 0.000 0.612 42 A N 3.260 126.136 122.820 0.094 0.000 1.881 42 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 42 A C 1.853 179.447 177.584 0.016 0.000 1.215 42 A CA 2.885 54.953 52.037 0.051 0.000 0.648 42 A CB -0.744 18.278 19.000 0.037 0.000 0.832 42 A HN 0.905 nan 8.150 nan 0.000 0.455 43 E N -1.342 118.866 120.200 0.013 0.000 2.055 43 E HA -0.289 4.060 4.350 -0.002 0.000 0.209 43 E C 1.836 178.345 176.600 -0.152 0.000 1.036 43 E CA 1.851 58.224 56.400 -0.046 0.000 0.849 43 E CB -0.706 28.994 29.700 0.000 0.000 0.767 43 E HN 0.706 nan 8.360 nan 0.000 0.461 44 Y N 1.935 122.058 120.300 -0.296 0.000 1.977 44 Y HA -0.395 4.154 4.550 -0.002 0.000 0.264 44 Y C 2.303 178.112 175.900 -0.152 0.000 1.167 44 Y CA 2.262 60.126 58.100 -0.394 0.000 1.102 44 Y CB -0.736 37.649 38.460 -0.126 0.000 0.948 44 Y HN -0.024 nan 8.280 nan 0.000 0.489 45 K N -0.009 120.238 120.400 -0.255 0.000 2.071 45 K HA -0.331 3.988 4.320 -0.002 0.000 0.217 45 K C 2.189 178.634 176.600 -0.258 0.000 1.054 45 K CA 2.064 58.169 56.287 -0.305 0.000 0.937 45 K CB -0.678 31.764 32.500 -0.097 0.000 0.719 45 K HN 0.473 nan 8.250 nan 0.000 0.454 46 A N 1.035 123.761 122.820 -0.156 0.000 1.849 46 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 46 A C 1.919 179.403 177.584 -0.166 0.000 1.202 46 A CA 1.989 53.951 52.037 -0.125 0.000 0.629 46 A CB -1.527 17.428 19.000 -0.074 0.000 0.834 46 A HN 0.777 nan 8.150 nan 0.000 0.447 47 W N 0.339 121.426 121.300 -0.355 0.000 2.289 47 W HA -0.267 4.392 4.660 -0.002 0.000 0.331 47 W C 1.737 178.088 176.519 -0.280 0.000 1.283 47 W CA 2.315 59.443 57.345 -0.362 0.000 1.252 47 W CB -1.081 27.983 29.460 -0.660 0.000 1.153 47 W HN 0.305 nan 8.180 nan 0.000 0.467 48 L N 0.239 121.019 121.223 -0.738 0.000 1.950 48 L HA -0.338 4.001 4.340 -0.002 0.000 0.233 48 L C 2.640 179.091 176.870 -0.698 0.000 1.090 48 L CA 2.542 56.795 54.840 -0.978 0.000 0.809 48 L CB -1.725 39.925 42.059 -0.682 0.000 0.905 48 L HN 0.095 nan 8.230 nan 0.000 0.439 49 L N -0.178 120.777 121.223 -0.446 0.000 2.017 49 L HA -0.292 4.047 4.340 -0.002 0.000 0.234 49 L C 2.559 179.303 176.870 -0.210 0.000 1.097 49 L CA 2.441 57.137 54.840 -0.241 0.000 0.816 49 L CB -2.469 39.538 42.059 -0.087 0.000 0.914 49 L HN 0.562 nan 8.230 nan 0.000 0.444 50 G N -1.095 107.581 108.800 -0.207 0.000 2.626 50 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.224 50 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.224 50 G C 1.639 176.431 174.900 -0.180 0.000 1.095 50 G CA 1.236 46.241 45.100 -0.158 0.000 0.738 50 G HN 0.344 nan 8.290 nan 0.000 0.600 51 L N -0.455 120.567 121.223 -0.334 0.000 2.102 51 L HA 0.292 4.631 4.340 -0.002 0.000 0.202 51 L C 2.530 179.292 176.870 -0.181 0.000 1.076 51 L CA 1.012 55.683 54.840 -0.281 0.000 0.761 51 L CB -0.936 40.779 42.059 -0.573 0.000 0.921 51 L HN 0.130 nan 8.230 nan 0.000 0.444 52 L N 0.445 121.503 121.223 -0.275 0.000 2.043 52 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 52 L C 2.849 179.661 176.870 -0.098 0.000 1.075 52 L CA 1.985 56.699 54.840 -0.210 0.000 0.752 52 L CB -0.766 41.102 42.059 -0.319 0.000 0.891 52 L HN 0.407 nan 8.230 nan 0.000 0.432 53 R N -1.321 119.146 120.500 -0.056 0.000 2.153 53 R HA -0.102 4.237 4.340 -0.002 0.000 0.218 53 R C 1.870 178.154 176.300 -0.026 0.000 1.072 53 R CA 0.741 56.813 56.100 -0.045 0.000 0.990 53 R CB -0.686 29.613 30.300 -0.001 0.000 0.889 53 R HN 0.451 nan 8.270 nan 0.000 0.452 54 Q N 0.643 120.434 119.800 -0.015 0.000 2.515 54 Q HA -0.122 4.217 4.340 -0.002 0.000 0.212 54 Q C 0.318 176.291 176.000 -0.045 0.000 0.970 54 Q CA 1.160 56.952 55.803 -0.018 0.000 0.941 54 Q CB 0.190 28.920 28.738 -0.013 0.000 0.998 54 Q HN 0.545 nan 8.270 nan 0.000 0.518 55 H N -2.303 116.727 119.070 -0.068 0.000 2.927 55 H HA 0.246 4.801 4.556 -0.002 0.000 0.255 55 H C 0.817 176.125 175.328 -0.033 0.000 0.974 55 H CA 0.908 56.929 56.048 -0.045 0.000 1.199 55 H CB 1.563 31.295 29.762 -0.051 0.000 1.447 55 H HN 0.328 nan 8.280 nan 0.000 0.467 56 G N -0.200 108.624 108.800 0.041 0.000 2.168 56 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.197 56 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.197 56 G C -0.095 174.773 174.900 -0.053 0.000 0.997 56 G CA -0.059 45.057 45.100 0.027 0.000 0.658 56 G HN 0.339 nan 8.290 nan 0.000 0.513 57 C N 1.456 120.685 119.300 -0.117 0.000 2.629 57 C HA 0.608 5.067 4.460 -0.002 0.000 0.410 57 C C 1.429 176.269 174.990 -0.250 0.000 1.339 57 C CA 0.016 58.979 59.018 -0.092 0.000 1.810 57 C CB -0.354 27.346 27.740 -0.066 0.000 2.549 57 C HN 0.495 nan 8.230 nan 0.000 0.589 58 H N 0.343 119.516 119.070 0.173 0.000 3.207 58 H HA 0.192 4.747 4.556 -0.002 0.000 0.237 58 H C 0.728 176.198 175.328 0.236 0.000 0.959 58 H CA -0.091 56.103 56.048 0.243 0.000 1.091 58 H CB 0.276 30.094 29.762 0.095 0.000 1.447 58 H HN 0.481 nan 8.280 nan 0.000 0.477 59 R N 2.394 123.053 120.500 0.265 0.000 2.221 59 R HA 0.393 4.732 4.340 -0.002 0.000 0.327 59 R C -0.919 175.547 176.300 0.276 0.000 1.033 59 R CA -0.208 56.029 56.100 0.229 0.000 0.887 59 R CB 0.992 31.366 30.300 0.122 0.000 1.057 59 R HN -0.075 nan 8.270 nan 0.000 0.455 60 V N 4.429 124.521 119.914 0.296 0.000 2.789 60 V HA 0.452 4.571 4.120 -0.002 0.000 0.311 60 V C -0.791 175.408 176.094 0.175 0.000 1.073 60 V CA -1.158 61.263 62.300 0.201 0.000 0.921 60 V CB 2.043 33.866 31.823 -0.001 0.000 1.009 60 V HN 0.516 nan 8.190 nan 0.000 0.426 61 L N 2.643 123.792 121.223 -0.124 0.000 2.325 61 L HA 0.706 5.045 4.340 -0.002 0.000 0.281 61 L C -0.723 176.036 176.870 -0.184 0.000 1.004 61 L CA 0.105 54.681 54.840 -0.440 0.000 0.823 61 L CB 1.475 42.725 42.059 -1.348 0.000 1.236 61 L HN 0.777 nan 8.230 nan 0.000 0.415 62 D N 3.515 123.883 120.400 -0.053 0.000 2.274 62 D HA 0.230 4.869 4.640 -0.002 0.000 0.239 62 D C 0.445 176.795 176.300 0.083 0.000 1.104 62 D CA -0.248 53.773 54.000 0.035 0.000 0.840 62 D CB 1.731 42.588 40.800 0.095 0.000 1.100 62 D HN 0.421 nan 8.370 nan 0.000 0.477 63 V N 1.864 121.862 119.914 0.140 0.000 3.252 63 V HA 0.623 4.742 4.120 -0.002 0.000 0.350 63 V C 0.708 177.095 176.094 0.488 0.000 1.329 63 V CA 0.127 62.619 62.300 0.320 0.000 1.258 63 V CB -0.375 31.676 31.823 0.380 0.000 1.208 63 V HN 0.566 nan 8.190 nan 0.000 0.462 64 A N -1.184 121.814 122.820 0.297 0.000 2.869 64 A HA 0.232 4.551 4.320 -0.002 0.000 0.197 64 A C 0.988 178.678 177.584 0.178 0.000 0.953 64 A CA 0.416 52.615 52.037 0.270 0.000 1.218 64 A CB -0.555 18.637 19.000 0.319 0.000 1.249 64 A HN 0.464 nan 8.150 nan 0.000 0.512 65 C N -0.264 119.138 119.300 0.170 0.000 2.399 65 C HA 0.025 4.484 4.460 -0.002 0.000 0.282 65 C C 2.652 177.746 174.990 0.173 0.000 1.227 65 C CA 2.332 61.464 59.018 0.191 0.000 1.827 65 C CB -1.581 26.284 27.740 0.210 0.000 2.068 65 C HN 2.092 nan 8.230 nan 0.000 0.500 66 G N 0.121 108.996 108.800 0.125 0.000 2.699 66 G HA2 -0.489 3.470 3.960 -0.002 0.000 0.347 66 G HA3 -0.489 3.470 3.960 -0.002 0.000 0.347 66 G C 1.175 176.150 174.900 0.124 0.000 1.225 66 G CA 2.560 47.721 45.100 0.101 0.000 0.973 66 G HN 1.089 nan 8.290 nan 0.000 0.551 67 T N -0.648 113.980 114.554 0.123 0.000 3.065 67 T HA 0.433 4.782 4.350 -0.002 0.000 0.252 67 T C 2.267 177.101 174.700 0.224 0.000 1.099 67 T CA 1.454 63.639 62.100 0.140 0.000 1.063 67 T CB 0.406 69.309 68.868 0.059 0.000 0.948 67 T HN 2.578 nan 8.240 nan 0.000 0.506 68 G N 1.337 110.289 108.800 0.255 0.000 2.175 68 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.244 68 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.244 68 G C 1.119 176.170 174.900 0.252 0.000 0.982 68 G CA 0.539 45.864 45.100 0.376 0.000 0.641 68 G HN 0.990 nan 8.290 nan 0.000 0.527 69 V N -1.097 118.926 119.914 0.181 0.000 2.223 69 V HA -0.296 3.823 4.120 -0.002 0.000 0.253 69 V C 2.114 178.296 176.094 0.146 0.000 1.061 69 V CA 2.941 65.324 62.300 0.139 0.000 1.035 69 V CB -0.743 31.136 31.823 0.094 0.000 0.653 69 V HN 0.262 nan 8.190 nan 0.000 0.454 70 D N -0.330 120.174 120.400 0.173 0.000 2.162 70 D HA -0.016 4.623 4.640 -0.002 0.000 0.203 70 D C 2.483 178.774 176.300 -0.015 0.000 0.967 70 D CA 1.537 55.608 54.000 0.118 0.000 0.840 70 D CB -0.095 40.813 40.800 0.180 0.000 0.972 70 D HN 0.550 nan 8.370 nan 0.000 0.482 71 S N 0.360 116.054 115.700 -0.009 0.000 2.353 71 S HA -0.119 4.350 4.470 -0.002 0.000 0.222 71 S C 2.163 176.524 174.600 -0.399 0.000 1.035 71 S CA 0.570 58.678 58.200 -0.153 0.000 1.025 71 S CB -0.217 62.987 63.200 0.007 0.000 0.902 71 S HN 0.224 nan 8.310 nan 0.000 0.440 72 I N 1.682 122.028 120.570 -0.373 0.000 2.145 72 I HA -0.324 3.845 4.170 -0.002 0.000 0.244 72 I C 2.518 178.507 176.117 -0.213 0.000 1.075 72 I CA 1.778 62.849 61.300 -0.381 0.000 1.332 72 I CB -0.356 37.672 38.000 0.048 0.000 1.033 72 I HN 0.433 nan 8.210 nan 0.000 0.410 73 M N 0.787 120.329 119.600 -0.095 0.000 2.059 73 M HA -0.243 4.236 4.480 -0.002 0.000 0.259 73 M C 2.346 178.596 176.300 -0.084 0.000 1.072 73 M CA 2.034 57.303 55.300 -0.051 0.000 1.117 73 M CB -0.282 32.309 32.600 -0.016 0.000 1.320 73 M HN 0.152 nan 8.290 nan 0.000 0.408 74 L N 0.324 121.463 121.223 -0.140 0.000 2.089 74 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 74 L C 2.504 179.426 176.870 0.086 0.000 1.079 74 L CA 1.327 56.104 54.840 -0.105 0.000 0.758 74 L CB -1.120 40.724 42.059 -0.359 0.000 0.891 74 L HN 0.322 nan 8.230 nan 0.000 0.433 75 V N -0.188 119.592 119.914 -0.224 0.000 2.759 75 V HA -0.229 3.890 4.120 -0.002 0.000 0.256 75 V C 2.290 178.181 176.094 -0.338 0.000 1.080 75 V CA 1.508 63.594 62.300 -0.356 0.000 1.101 75 V CB -0.315 31.048 31.823 -0.767 0.000 0.698 75 V HN 0.486 nan 8.190 nan 0.000 0.477 76 E N -0.405 119.645 120.200 -0.249 0.000 2.042 76 E HA -0.103 4.246 4.350 -0.002 0.000 0.189 76 E C 1.879 178.423 176.600 -0.093 0.000 0.974 76 E CA 0.665 56.956 56.400 -0.182 0.000 0.806 76 E CB -0.107 29.545 29.700 -0.079 0.000 0.769 76 E HN 0.455 nan 8.360 nan 0.000 0.451 77 E N 0.209 120.413 120.200 0.007 0.000 2.533 77 E HA -0.056 4.293 4.350 -0.002 0.000 0.203 77 E C 0.676 177.088 176.600 -0.313 0.000 1.101 77 E CA 0.796 57.177 56.400 -0.031 0.000 0.894 77 E CB -0.237 29.609 29.700 0.243 0.000 0.843 77 E HN 0.434 nan 8.360 nan 0.000 0.552 78 G N 0.833 109.485 108.800 -0.247 0.000 2.248 78 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.252 78 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.252 78 G C -0.265 174.390 174.900 -0.408 0.000 1.085 78 G CA -0.246 44.663 45.100 -0.318 0.000 0.845 78 G HN 0.176 nan 8.290 nan 0.000 0.494 79 F N -0.000 119.910 119.950 -0.066 0.000 2.470 79 F HA 0.694 5.220 4.527 -0.002 0.000 0.329 79 F C 1.052 176.837 175.800 -0.025 0.000 1.072 79 F CA -0.854 57.134 58.000 -0.019 0.000 0.989 79 F CB 2.158 41.128 39.000 -0.050 0.000 1.193 79 F HN 0.003 nan 8.300 nan 0.000 0.481 80 S N 1.927 117.763 115.700 0.227 0.000 2.955 80 S HA 0.290 4.759 4.470 -0.002 0.000 0.294 80 S C -0.711 174.006 174.600 0.194 0.000 1.198 80 S CA -0.483 57.813 58.200 0.161 0.000 1.008 80 S CB -0.202 63.080 63.200 0.137 0.000 1.279 80 S HN 0.449 nan 8.310 nan 0.000 0.508 81 V N 4.814 124.815 119.914 0.145 0.000 2.383 81 V HA 0.701 4.820 4.120 -0.002 0.000 0.275 81 V C 0.072 176.334 176.094 0.280 0.000 1.036 81 V CA -0.200 62.182 62.300 0.136 0.000 0.889 81 V CB 1.425 33.210 31.823 -0.064 0.000 0.985 81 V HN 0.602 nan 8.190 nan 0.000 0.459 82 T N 5.177 119.917 114.554 0.310 0.000 2.893 82 T HA 0.555 4.904 4.350 -0.002 0.000 0.324 82 T C -0.165 174.689 174.700 0.256 0.000 1.082 82 T CA -0.269 62.039 62.100 0.347 0.000 0.983 82 T CB 0.189 69.297 68.868 0.401 0.000 1.005 82 T HN 0.963 nan 8.240 nan 0.000 0.475 83 S N 3.682 119.600 115.700 0.364 0.000 2.525 83 S HA 0.800 5.269 4.470 -0.002 0.000 0.290 83 S C -0.004 174.709 174.600 0.190 0.000 1.152 83 S CA -0.799 57.580 58.200 0.298 0.000 1.072 83 S CB 1.492 64.999 63.200 0.512 0.000 1.027 83 S HN 1.051 nan 8.310 nan 0.000 0.500 84 V N -1.040 118.954 119.914 0.133 0.000 3.049 84 V HA 0.823 4.942 4.120 -0.002 0.000 0.309 84 V C -1.295 174.843 176.094 0.073 0.000 1.148 84 V CA -0.719 61.631 62.300 0.083 0.000 0.990 84 V CB 2.194 34.051 31.823 0.056 0.000 1.039 84 V HN 0.883 nan 8.190 nan 0.000 0.430 85 D N 1.053 121.465 120.400 0.019 0.000 2.623 85 D HA 0.656 5.295 4.640 -0.002 0.000 0.241 85 D C 0.327 176.573 176.300 -0.091 0.000 1.241 85 D CA 0.124 54.106 54.000 -0.030 0.000 0.788 85 D CB 2.771 43.577 40.800 0.010 0.000 1.413 85 D HN 0.868 nan 8.370 nan 0.000 0.429 86 A N 1.055 123.772 122.820 -0.171 0.000 2.132 86 A HA 0.110 4.429 4.320 -0.002 0.000 0.213 86 A C 0.871 178.391 177.584 -0.107 0.000 1.154 86 A CA 0.605 52.542 52.037 -0.167 0.000 0.753 86 A CB 0.068 18.911 19.000 -0.262 0.000 0.826 86 A HN 0.284 nan 8.150 nan 0.000 0.469 87 S N 0.793 116.443 115.700 -0.082 0.000 2.423 87 S HA 0.274 4.743 4.470 -0.002 0.000 0.317 87 S C 0.327 174.921 174.600 -0.009 0.000 1.065 87 S CA -0.334 57.842 58.200 -0.041 0.000 1.111 87 S CB 0.450 63.633 63.200 -0.028 0.000 0.968 87 S HN 0.354 nan 8.310 nan 0.000 0.474 88 D N 4.914 125.307 120.400 -0.011 0.000 2.106 88 D HA -0.214 4.425 4.640 -0.002 0.000 0.191 88 D C 1.615 177.937 176.300 0.035 0.000 0.997 88 D CA 1.098 55.096 54.000 -0.003 0.000 0.834 88 D CB -0.367 40.421 40.800 -0.020 0.000 0.956 88 D HN 0.624 nan 8.370 nan 0.000 0.448 89 K N -0.114 120.315 120.400 0.047 0.000 2.148 89 K HA -0.226 4.093 4.320 -0.002 0.000 0.213 89 K C 2.163 178.887 176.600 0.206 0.000 1.050 89 K CA 1.857 58.208 56.287 0.106 0.000 0.932 89 K CB -0.101 32.447 32.500 0.080 0.000 0.717 89 K HN 0.247 nan 8.250 nan 0.000 0.462 90 M N -0.627 119.055 119.600 0.136 0.000 2.171 90 M HA -0.114 4.365 4.480 -0.002 0.000 0.260 90 M C 2.214 178.622 176.300 0.180 0.000 1.087 90 M CA 0.631 56.023 55.300 0.154 0.000 1.154 90 M CB -0.818 31.828 32.600 0.076 0.000 1.331 90 M HN 0.057 nan 8.290 nan 0.000 0.431 91 L N 1.971 123.253 121.223 0.097 0.000 2.034 91 L HA -0.267 4.072 4.340 -0.002 0.000 0.217 91 L C 2.698 179.594 176.870 0.043 0.000 1.077 91 L CA 2.082 56.959 54.840 0.061 0.000 0.769 91 L CB -1.226 40.840 42.059 0.012 0.000 0.890 91 L HN 0.439 nan 8.230 nan 0.000 0.435 92 K N -1.280 119.133 120.400 0.021 0.000 2.107 92 K HA -0.287 4.032 4.320 -0.002 0.000 0.211 92 K C 2.170 178.714 176.600 -0.093 0.000 1.049 92 K CA 2.200 58.445 56.287 -0.071 0.000 0.927 92 K CB -0.762 31.663 32.500 -0.124 0.000 0.714 92 K HN 0.338 nan 8.250 nan 0.000 0.452 93 Y N 0.913 121.208 120.300 -0.008 0.000 2.163 93 Y HA -0.141 4.408 4.550 -0.002 0.000 0.288 93 Y C 2.785 178.703 175.900 0.030 0.000 1.136 93 Y CA 1.603 59.710 58.100 0.012 0.000 1.147 93 Y CB -0.538 37.936 38.460 0.024 0.000 0.987 93 Y HN 0.275 nan 8.280 nan 0.000 0.509 94 A N -0.108 122.832 122.820 0.200 0.000 1.865 94 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 94 A C 2.117 179.691 177.584 -0.017 0.000 1.191 94 A CA 1.805 53.944 52.037 0.171 0.000 0.623 94 A CB -1.174 17.936 19.000 0.184 0.000 0.826 94 A HN 0.381 nan 8.150 nan 0.000 0.444 95 L N -0.061 121.100 121.223 -0.103 0.000 2.129 95 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 95 L C 2.357 179.179 176.870 -0.079 0.000 1.087 95 L CA 2.071 56.807 54.840 -0.175 0.000 0.757 95 L CB -0.592 41.377 42.059 -0.151 0.000 0.896 95 L HN 0.429 nan 8.230 nan 0.000 0.434 96 K N -0.684 119.696 120.400 -0.034 0.000 1.965 96 K HA -0.213 4.106 4.320 -0.002 0.000 0.218 96 K C 2.010 178.654 176.600 0.074 0.000 1.048 96 K CA 1.574 57.866 56.287 0.009 0.000 0.960 96 K CB -0.229 32.261 32.500 -0.017 0.000 0.732 96 K HN 0.218 nan 8.250 nan 0.000 0.444 97 E N 0.701 120.951 120.200 0.084 0.000 2.136 97 E HA -0.305 4.044 4.350 -0.002 0.000 0.208 97 E C 2.114 178.714 176.600 0.001 0.000 1.035 97 E CA 1.607 58.044 56.400 0.063 0.000 0.838 97 E CB -0.255 29.540 29.700 0.159 0.000 0.748 97 E HN 0.319 nan 8.360 nan 0.000 0.459 98 R N 0.307 120.851 120.500 0.073 0.000 2.103 98 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 98 R C 2.385 178.748 176.300 0.104 0.000 1.132 98 R CA 1.976 58.138 56.100 0.103 0.000 0.925 98 R CB -1.201 29.060 30.300 -0.064 0.000 0.842 98 R HN 0.420 nan 8.270 nan 0.000 0.430 99 W N 2.295 123.553 121.300 -0.070 0.000 2.290 99 W HA -0.313 4.346 4.660 -0.001 0.000 0.318 99 W C 1.543 178.031 176.519 -0.051 0.000 1.248 99 W CA 2.076 59.389 57.345 -0.052 0.000 1.263 99 W CB -0.398 29.024 29.460 -0.063 0.000 1.147 99 W HN 0.341 nan 8.180 nan 0.000 0.494 100 N N 0.507 119.190 118.700 -0.028 0.000 2.028 100 N HA -0.171 4.568 4.740 -0.002 0.000 0.194 100 N C 1.399 176.775 175.510 -0.223 0.000 1.050 100 N CA 1.458 54.414 53.050 -0.156 0.000 0.848 100 N CB -1.068 37.381 38.487 -0.063 0.000 1.038 100 N HN 0.219 nan 8.380 nan 0.000 0.423 101 R N 1.984 122.321 120.500 -0.271 0.000 2.526 101 R HA 0.039 4.378 4.340 -0.002 0.000 0.223 101 R C 1.768 177.981 176.300 -0.146 0.000 1.250 101 R CA -0.022 55.848 56.100 -0.384 0.000 1.227 101 R CB -0.188 29.391 30.300 -1.201 0.000 1.109 101 R HN 0.407 nan 8.270 nan 0.000 0.499 102 R N -0.194 120.219 120.500 -0.144 0.000 2.236 102 R HA 0.016 4.355 4.340 -0.002 0.000 0.208 102 R C 0.513 176.774 176.300 -0.065 0.000 1.036 102 R CA 0.573 56.621 56.100 -0.085 0.000 1.001 102 R CB 0.181 30.290 30.300 -0.319 0.000 0.896 102 R HN -0.170 nan 8.270 nan 0.000 0.464 103 K N 2.236 122.580 120.400 -0.092 0.000 3.226 103 K HA 0.193 4.512 4.320 -0.002 0.000 0.268 103 K C -1.091 175.527 176.600 0.029 0.000 1.217 103 K CA 0.152 56.406 56.287 -0.054 0.000 1.242 103 K CB 0.119 32.567 32.500 -0.086 0.000 1.389 103 K HN 0.406 nan 8.250 nan 0.000 0.406 104 E N 0.039 120.300 120.200 0.101 0.000 2.367 104 E HA 0.089 4.438 4.350 -0.002 0.000 0.292 104 E C -2.075 174.621 176.600 0.161 0.000 0.900 104 E CA -1.569 54.927 56.400 0.160 0.000 0.807 104 E CB 1.720 31.604 29.700 0.308 0.000 1.337 104 E HN -0.155 nan 8.360 nan 0.000 0.394 105 P HA -0.361 nan 4.420 nan 0.000 0.220 105 P C 1.218 178.556 177.300 0.063 0.000 1.155 105 P CA 2.017 65.157 63.100 0.065 0.000 0.880 105 P CB 0.174 31.892 31.700 0.030 0.000 0.790 106 A N -0.826 122.003 122.820 0.015 0.000 1.873 106 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 106 A C 2.119 179.651 177.584 -0.088 0.000 1.193 106 A CA 1.929 53.900 52.037 -0.110 0.000 0.629 106 A CB -1.821 17.015 19.000 -0.275 0.000 0.826 106 A HN 0.168 nan 8.150 nan 0.000 0.447 107 F N -0.390 119.648 119.950 0.147 0.000 2.502 107 F HA -0.052 4.474 4.527 -0.002 0.000 0.298 107 F C 2.047 178.007 175.800 0.266 0.000 1.111 107 F CA 1.071 59.235 58.000 0.274 0.000 1.445 107 F CB 0.071 39.225 39.000 0.257 0.000 1.081 107 F HN 0.283 nan 8.300 nan 0.000 0.558 108 D N 0.484 121.066 120.400 0.304 0.000 2.323 108 D HA -0.072 4.567 4.640 -0.002 0.000 0.209 108 D C 0.549 176.970 176.300 0.202 0.000 0.973 108 D CA 0.732 54.863 54.000 0.218 0.000 0.874 108 D CB 0.111 40.994 40.800 0.138 0.000 0.930 108 D HN 0.050 nan 8.370 nan 0.000 0.521 109 K N 0.426 120.947 120.400 0.201 0.000 3.016 109 K HA 0.183 4.502 4.320 -0.002 0.000 0.226 109 K C -1.106 175.661 176.600 0.279 0.000 1.245 109 K CA -0.449 55.946 56.287 0.179 0.000 1.174 109 K CB 0.093 32.655 32.500 0.103 0.000 1.572 109 K HN 0.054 nan 8.250 nan 0.000 0.462 110 W N 0.948 122.307 121.300 0.099 0.000 3.129 110 W HA 0.525 5.184 4.660 -0.002 0.000 0.333 110 W C -1.533 175.061 176.519 0.124 0.000 1.141 110 W CA -1.168 56.245 57.345 0.113 0.000 1.224 110 W CB 0.869 30.418 29.460 0.147 0.000 1.393 110 W HN -0.171 nan 8.180 nan 0.000 0.499 111 V N 6.411 126.624 119.914 0.499 0.000 3.096 111 V HA 0.617 4.736 4.120 -0.002 0.000 0.319 111 V C -0.546 175.540 176.094 -0.013 0.000 1.103 111 V CA -1.014 61.372 62.300 0.144 0.000 1.016 111 V CB 2.057 33.999 31.823 0.198 0.000 1.090 111 V HN 0.398 nan 8.190 nan 0.000 0.449 112 I N 2.127 122.654 120.570 -0.072 0.000 2.594 112 I HA 0.305 4.474 4.170 -0.002 0.000 0.272 112 I C -1.241 174.855 176.117 -0.035 0.000 1.225 112 I CA -0.078 61.175 61.300 -0.078 0.000 1.084 112 I CB 1.579 39.422 38.000 -0.263 0.000 1.324 112 I HN 0.497 nan 8.210 nan 0.000 0.481 113 E N 4.165 124.374 120.200 0.015 0.000 2.227 113 E HA 0.505 4.854 4.350 -0.002 0.000 0.268 113 E C -0.807 175.794 176.600 0.002 0.000 0.907 113 E CA -0.671 55.734 56.400 0.008 0.000 0.786 113 E CB 1.544 31.263 29.700 0.031 0.000 1.191 113 E HN 0.373 nan 8.360 nan 0.000 0.411 114 E N 0.799 120.990 120.200 -0.015 0.000 2.374 114 E HA 0.659 5.008 4.350 -0.002 0.000 0.260 114 E C -0.645 175.935 176.600 -0.034 0.000 1.101 114 E CA -0.715 55.666 56.400 -0.032 0.000 0.907 114 E CB 0.963 30.639 29.700 -0.041 0.000 1.014 114 E HN 0.450 nan 8.360 nan 0.000 0.427 115 A N 1.673 124.452 122.820 -0.068 0.000 2.522 115 A HA 0.470 4.789 4.320 -0.002 0.000 0.294 115 A C -1.754 175.726 177.584 -0.173 0.000 1.001 115 A CA -0.867 51.125 52.037 -0.074 0.000 0.642 115 A CB 1.434 20.420 19.000 -0.023 0.000 1.326 115 A HN 0.492 nan 8.150 nan 0.000 0.435 116 N N 0.332 118.934 118.700 -0.164 0.000 2.295 116 N HA 0.309 5.048 4.740 -0.002 0.000 0.293 116 N C 0.248 175.687 175.510 -0.118 0.000 1.040 116 N CA -0.653 52.228 53.050 -0.281 0.000 0.840 116 N CB 0.948 39.325 38.487 -0.183 0.000 1.468 116 N HN 0.665 nan 8.380 nan 0.000 0.478 117 W N 2.251 123.573 121.300 0.036 0.000 2.389 117 W HA -0.080 4.579 4.660 -0.002 0.000 0.267 117 W C 1.299 177.845 176.519 0.046 0.000 1.219 117 W CA 0.015 57.392 57.345 0.055 0.000 1.189 117 W CB -0.603 28.921 29.460 0.107 0.000 1.129 117 W HN 0.472 nan 8.180 nan 0.000 0.581 118 L N 0.236 121.561 121.223 0.170 0.000 2.551 118 L HA -0.068 4.271 4.340 -0.002 0.000 0.228 118 L C 1.642 178.559 176.870 0.079 0.000 1.153 118 L CA 2.023 56.932 54.840 0.115 0.000 0.851 118 L CB -1.153 40.942 42.059 0.059 0.000 0.959 118 L HN 0.059 nan 8.230 nan 0.000 0.451 119 T N -7.256 107.341 114.554 0.073 0.000 3.839 119 T HA 0.081 4.430 4.350 -0.002 0.000 0.319 119 T C 1.120 175.856 174.700 0.061 0.000 0.904 119 T CA -0.369 61.763 62.100 0.053 0.000 0.986 119 T CB -0.503 68.381 68.868 0.028 0.000 1.188 119 T HN -0.142 nan 8.240 nan 0.000 0.550 120 L N 3.487 124.768 121.223 0.096 0.000 2.085 120 L HA -0.182 4.157 4.340 -0.002 0.000 0.218 120 L C 1.921 178.838 176.870 0.077 0.000 1.080 120 L CA 2.749 57.650 54.840 0.103 0.000 0.776 120 L CB -0.986 41.168 42.059 0.158 0.000 0.891 120 L HN 0.621 nan 8.230 nan 0.000 0.437 121 D N -1.393 119.047 120.400 0.067 0.000 2.078 121 D HA -0.233 4.406 4.640 -0.002 0.000 0.193 121 D C 1.984 178.317 176.300 0.055 0.000 0.990 121 D CA 1.205 55.242 54.000 0.061 0.000 0.827 121 D CB -0.550 40.279 40.800 0.048 0.000 0.975 121 D HN 0.079 nan 8.370 nan 0.000 0.451 122 K N -0.036 120.391 120.400 0.044 0.000 2.160 122 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 122 K C 1.421 178.043 176.600 0.036 0.000 1.047 122 K CA 1.529 57.837 56.287 0.035 0.000 0.930 122 K CB -0.278 32.238 32.500 0.027 0.000 0.720 122 K HN 0.151 nan 8.250 nan 0.000 0.450 123 D N -1.484 118.939 120.400 0.039 0.000 2.327 123 D HA 0.044 4.683 4.640 -0.002 0.000 0.205 123 D C -0.642 175.692 176.300 0.056 0.000 0.989 123 D CA 0.353 54.374 54.000 0.036 0.000 0.873 123 D CB 0.655 41.468 40.800 0.021 0.000 0.955 123 D HN -0.175 nan 8.370 nan 0.000 0.515 124 V N 2.128 122.086 119.914 0.074 0.000 2.407 124 V HA 0.326 4.445 4.120 -0.002 0.000 0.291 124 V C -2.482 173.696 176.094 0.140 0.000 1.018 124 V CA -1.752 60.615 62.300 0.111 0.000 0.842 124 V CB 1.990 33.876 31.823 0.104 0.000 0.996 124 V HN -0.106 nan 8.190 nan 0.000 0.426 125 P HA 0.248 nan 4.420 nan 0.000 0.273 125 P C 0.684 178.094 177.300 0.183 0.000 1.319 125 P CA -0.080 63.097 63.100 0.127 0.000 0.885 125 P CB 1.127 32.881 31.700 0.090 0.000 1.015 126 A N 4.012 126.942 122.820 0.184 0.000 1.940 126 A HA 0.139 4.458 4.320 -0.002 0.000 0.219 126 A C 1.673 179.291 177.584 0.057 0.000 1.176 126 A CA 1.844 54.021 52.037 0.233 0.000 0.631 126 A CB -1.461 17.642 19.000 0.172 0.000 0.814 126 A HN 0.622 nan 8.150 nan 0.000 0.446 127 G N -1.091 107.720 108.800 0.019 0.000 2.557 127 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.292 127 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.292 127 G C 0.647 175.533 174.900 -0.023 0.000 1.162 127 G CA 0.644 45.723 45.100 -0.036 0.000 0.964 127 G HN 0.358 nan 8.290 nan 0.000 0.541 128 D N 2.312 122.681 120.400 -0.052 0.000 2.423 128 D HA 0.430 5.069 4.640 -0.002 0.000 0.208 128 D C 1.084 177.385 176.300 0.001 0.000 1.068 128 D CA 1.854 55.842 54.000 -0.020 0.000 0.860 128 D CB 0.441 41.226 40.800 -0.025 0.000 0.992 128 D HN 1.826 nan 8.370 nan 0.000 0.504 129 G N 0.985 109.777 108.800 -0.013 0.000 3.305 129 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.649 129 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.649 129 G C -0.500 174.447 174.900 0.078 0.000 1.255 129 G CA -1.019 44.129 45.100 0.080 0.000 1.137 129 G HN -0.050 nan 8.290 nan 0.000 0.535 130 F N 1.486 121.457 119.950 0.036 0.000 2.626 130 F HA 0.135 4.661 4.527 -0.002 0.000 0.354 130 F C 1.838 177.661 175.800 0.039 0.000 1.168 130 F CA 0.772 58.797 58.000 0.043 0.000 1.368 130 F CB 0.489 39.514 39.000 0.042 0.000 1.092 130 F HN 0.500 nan 8.300 nan 0.000 0.612 131 D N 0.907 121.430 120.400 0.206 0.000 2.078 131 D HA 0.009 4.648 4.640 -0.002 0.000 0.193 131 D C 0.538 176.900 176.300 0.104 0.000 0.990 131 D CA 1.731 55.810 54.000 0.131 0.000 0.827 131 D CB -0.211 40.659 40.800 0.117 0.000 0.975 131 D HN 0.441 nan 8.370 nan 0.000 0.451 132 A N -0.029 122.849 122.820 0.097 0.000 2.393 132 A HA 0.575 4.894 4.320 -0.002 0.000 0.306 132 A C -1.030 176.567 177.584 0.021 0.000 1.050 132 A CA -0.573 51.477 52.037 0.021 0.000 0.724 132 A CB 2.061 21.018 19.000 -0.071 0.000 1.248 132 A HN -0.061 nan 8.150 nan 0.000 0.424 133 V N 4.231 124.144 119.914 -0.002 0.000 2.334 133 V HA 0.422 4.541 4.120 -0.002 0.000 0.281 133 V C -0.098 175.982 176.094 -0.024 0.000 1.016 133 V CA -0.294 61.980 62.300 -0.044 0.000 0.832 133 V CB 1.014 32.807 31.823 -0.050 0.000 0.999 133 V HN 0.790 nan 8.190 nan 0.000 0.439 134 I N 3.402 123.956 120.570 -0.026 0.000 2.441 134 I HA 0.647 4.816 4.170 -0.002 0.000 0.295 134 I C -0.270 175.881 176.117 0.056 0.000 0.994 134 I CA -0.282 61.028 61.300 0.017 0.000 1.144 134 I CB 1.656 39.652 38.000 -0.007 0.000 1.314 134 I HN 0.666 nan 8.210 nan 0.000 0.445 135 C N 8.478 127.829 119.300 0.086 0.000 3.370 135 C HA 0.448 4.907 4.460 -0.002 0.000 0.190 135 C C -0.358 174.712 174.990 0.133 0.000 1.647 135 C CA -0.598 58.477 59.018 0.095 0.000 1.277 135 C CB -0.893 26.849 27.740 0.004 0.000 2.037 135 C HN 0.736 nan 8.230 nan 0.000 0.537 136 L N 1.527 122.847 121.223 0.162 0.000 2.456 136 L HA 0.619 4.958 4.340 -0.002 0.000 0.257 136 L C 1.391 178.251 176.870 -0.018 0.000 1.162 136 L CA 1.226 56.147 54.840 0.135 0.000 0.808 136 L CB -0.154 42.090 42.059 0.307 0.000 1.136 136 L HN 0.752 nan 8.230 nan 0.000 0.466 137 G N 1.515 110.136 108.800 -0.299 0.000 2.141 137 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.195 137 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.195 137 G C 0.618 175.577 174.900 0.099 0.000 1.012 137 G CA 0.393 45.328 45.100 -0.276 0.000 0.696 137 G HN 0.891 nan 8.290 nan 0.000 0.508 138 N N -0.831 117.991 118.700 0.203 0.000 2.678 138 N HA -0.235 4.504 4.740 -0.002 0.000 0.249 138 N C 1.489 177.272 175.510 0.455 0.000 1.119 138 N CA 1.942 55.211 53.050 0.365 0.000 0.718 138 N CB -1.198 37.533 38.487 0.408 0.000 1.060 138 N HN 0.677 nan 8.380 nan 0.000 0.552 139 S N -0.930 114.961 115.700 0.318 0.000 2.370 139 S HA -0.125 4.344 4.470 -0.002 0.000 0.226 139 S C 1.278 176.128 174.600 0.417 0.000 1.033 139 S CA 1.197 59.541 58.200 0.241 0.000 1.011 139 S CB -0.357 62.973 63.200 0.217 0.000 0.852 139 S HN 0.535 nan 8.310 nan 0.000 0.457 140 F N 2.102 122.151 119.950 0.165 0.000 2.333 140 F HA -0.006 4.520 4.527 -0.001 0.000 0.300 140 F C 2.000 177.970 175.800 0.284 0.000 1.083 140 F CA 0.680 58.733 58.000 0.088 0.000 1.395 140 F CB -0.320 38.723 39.000 0.070 0.000 1.056 140 F HN 0.177 nan 8.300 nan 0.000 0.529 141 A N -1.404 121.673 122.820 0.430 0.000 2.239 141 A HA -0.083 4.236 4.320 -0.002 0.000 0.209 141 A C 1.653 179.341 177.584 0.173 0.000 1.171 141 A CA 0.753 52.929 52.037 0.233 0.000 0.768 141 A CB -1.188 18.038 19.000 0.378 0.000 0.790 141 A HN 0.619 nan 8.150 nan 0.000 0.478 142 H N -1.912 117.204 119.070 0.076 0.000 2.547 142 H HA 0.097 4.652 4.556 -0.002 0.000 0.272 142 H C -0.107 175.200 175.328 -0.036 0.000 0.971 142 H CA -0.231 55.818 56.048 0.002 0.000 1.245 142 H CB 0.302 30.097 29.762 0.055 0.000 1.440 142 H HN 0.334 nan 8.280 nan 0.000 0.540 143 L N 5.288 126.526 121.223 0.025 0.000 2.454 143 L HA 0.150 4.489 4.340 -0.002 0.000 0.284 143 L C -2.207 174.622 176.870 -0.069 0.000 1.139 143 L CA -2.207 52.589 54.840 -0.073 0.000 0.911 143 L CB 0.171 42.055 42.059 -0.292 0.000 1.262 143 L HN -0.054 nan 8.230 nan 0.000 0.453 144 P HA 0.067 nan 4.420 nan 0.000 0.280 144 P C -0.770 176.621 177.300 0.151 0.000 1.244 144 P CA -0.470 62.691 63.100 0.102 0.000 0.784 144 P CB 0.818 32.556 31.700 0.063 0.000 0.913 145 D N 2.251 122.741 120.400 0.149 0.000 2.455 145 D HA 0.044 4.683 4.640 -0.002 0.000 0.234 145 D C 0.832 177.161 176.300 0.049 0.000 1.224 145 D CA 0.232 54.220 54.000 -0.020 0.000 0.999 145 D CB -0.054 40.626 40.800 -0.199 0.000 1.072 145 D HN 0.092 nan 8.370 nan 0.000 0.514 146 S N 3.461 119.200 115.700 0.065 0.000 2.348 146 S HA -0.138 4.331 4.470 -0.002 0.000 0.221 146 S C 1.666 176.314 174.600 0.080 0.000 1.033 146 S CA 0.612 58.864 58.200 0.086 0.000 1.010 146 S CB -0.047 63.187 63.200 0.056 0.000 0.891 146 S HN 0.492 nan 8.310 nan 0.000 0.442 147 K N 0.676 121.101 120.400 0.040 0.000 2.555 147 K HA 0.026 4.345 4.320 -0.002 0.000 0.193 147 K C 1.549 178.173 176.600 0.040 0.000 1.032 147 K CA 0.539 56.844 56.287 0.030 0.000 1.004 147 K CB -0.284 32.221 32.500 0.008 0.000 0.804 147 K HN 0.522 nan 8.250 nan 0.000 0.496 148 G N 2.046 110.892 108.800 0.077 0.000 2.708 148 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.229 148 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.229 148 G C -0.153 174.770 174.900 0.037 0.000 1.236 148 G CA 0.462 45.623 45.100 0.101 0.000 0.749 148 G HN 0.558 nan 8.290 nan 0.000 0.515 149 D N 1.249 121.646 120.400 -0.004 0.000 2.304 149 D HA 0.392 5.031 4.640 -0.002 0.000 0.250 149 D C 0.677 176.909 176.300 -0.112 0.000 1.107 149 D CA -0.431 53.548 54.000 -0.035 0.000 0.885 149 D CB 1.004 41.790 40.800 -0.023 0.000 1.192 149 D HN 0.395 nan 8.370 nan 0.000 0.436 150 Q N 0.660 120.368 119.800 -0.154 0.000 2.319 150 Q HA -0.043 4.297 4.340 -0.002 0.000 0.217 150 Q C 1.158 177.037 176.000 -0.202 0.000 0.924 150 Q CA -0.077 55.528 55.803 -0.330 0.000 0.964 150 Q CB -0.215 28.373 28.738 -0.250 0.000 1.025 150 Q HN 0.597 nan 8.270 nan 0.000 0.465 151 S N -0.665 114.964 115.700 -0.119 0.000 2.382 151 S HA -0.197 4.272 4.470 -0.002 0.000 0.228 151 S C 1.401 175.995 174.600 -0.010 0.000 1.027 151 S CA 0.888 59.061 58.200 -0.045 0.000 0.991 151 S CB -0.041 63.145 63.200 -0.024 0.000 0.823 151 S HN 0.454 nan 8.310 nan 0.000 0.469 152 E N 1.280 121.460 120.200 -0.034 0.000 2.077 152 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 152 E C 2.044 178.792 176.600 0.248 0.000 0.989 152 E CA 1.469 57.920 56.400 0.085 0.000 0.800 152 E CB -0.458 29.293 29.700 0.085 0.000 0.746 152 E HN 0.688 nan 8.360 nan 0.000 0.452 153 H N 0.947 120.026 119.070 0.015 0.000 2.363 153 H HA 0.032 4.587 4.556 -0.001 0.000 0.301 153 H C 2.242 177.642 175.328 0.120 0.000 1.074 153 H CA 1.097 57.212 56.048 0.112 0.000 1.354 153 H CB -0.278 29.514 29.762 0.051 0.000 1.397 153 H HN 0.150 nan 8.280 nan 0.000 0.516 154 R N 0.136 120.723 120.500 0.146 0.000 2.070 154 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 154 R C 2.182 178.522 176.300 0.067 0.000 1.138 154 R CA 1.184 57.316 56.100 0.053 0.000 0.936 154 R CB -0.859 29.449 30.300 0.014 0.000 0.839 154 R HN 0.122 nan 8.270 nan 0.000 0.429 155 L N 1.536 122.808 121.223 0.083 0.000 1.997 155 L HA -0.237 4.102 4.340 -0.002 0.000 0.216 155 L C 2.426 179.372 176.870 0.127 0.000 1.074 155 L CA 2.091 56.983 54.840 0.085 0.000 0.763 155 L CB -1.201 40.910 42.059 0.086 0.000 0.890 155 L HN 0.288 nan 8.230 nan 0.000 0.434 156 A N -0.628 122.319 122.820 0.211 0.000 1.859 156 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 156 A C 2.182 179.883 177.584 0.196 0.000 1.209 156 A CA 2.242 54.469 52.037 0.318 0.000 0.639 156 A CB -1.082 18.200 19.000 0.470 0.000 0.835 156 A HN 0.452 nan 8.150 nan 0.000 0.450 157 L N 0.041 121.331 121.223 0.112 0.000 2.012 157 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 157 L C 2.434 179.234 176.870 -0.117 0.000 1.073 157 L CA 2.315 57.085 54.840 -0.116 0.000 0.748 157 L CB -1.330 40.579 42.059 -0.251 0.000 0.891 157 L HN 0.546 nan 8.230 nan 0.000 0.431 158 K N 0.299 120.662 120.400 -0.061 0.000 2.032 158 K HA -0.258 4.061 4.320 -0.002 0.000 0.218 158 K C 1.833 178.388 176.600 -0.075 0.000 1.054 158 K CA 2.334 58.577 56.287 -0.074 0.000 0.941 158 K CB -0.225 32.262 32.500 -0.021 0.000 0.720 158 K HN 0.494 nan 8.250 nan 0.000 0.449 159 N N 0.328 119.026 118.700 -0.004 0.000 2.084 159 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 159 N C 2.112 177.619 175.510 -0.004 0.000 1.030 159 N CA 1.454 54.517 53.050 0.021 0.000 0.849 159 N CB -0.197 38.344 38.487 0.091 0.000 1.012 159 N HN 0.222 nan 8.380 nan 0.000 0.423 160 I N 1.483 122.044 120.570 -0.015 0.000 2.076 160 I HA -0.283 3.886 4.170 -0.002 0.000 0.237 160 I C 2.659 178.687 176.117 -0.150 0.000 1.059 160 I CA 1.255 62.515 61.300 -0.068 0.000 1.317 160 I CB -0.773 37.126 38.000 -0.168 0.000 1.037 160 I HN 0.117 nan 8.210 nan 0.000 0.398 161 A N 0.958 123.610 122.820 -0.280 0.000 1.917 161 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 161 A C 2.547 179.914 177.584 -0.362 0.000 1.182 161 A CA 2.639 54.371 52.037 -0.508 0.000 0.633 161 A CB -1.071 17.261 19.000 -1.113 0.000 0.819 161 A HN 0.573 nan 8.150 nan 0.000 0.448 162 S N 0.058 115.613 115.700 -0.242 0.000 2.381 162 S HA -0.290 4.179 4.470 -0.002 0.000 0.230 162 S C 1.991 176.566 174.600 -0.041 0.000 1.052 162 S CA 2.197 60.322 58.200 -0.124 0.000 1.068 162 S CB -0.682 62.482 63.200 -0.060 0.000 0.918 162 S HN 0.521 nan 8.310 nan 0.000 0.448 163 M N 1.509 121.105 119.600 -0.006 0.000 2.530 163 M HA 0.021 4.500 4.480 -0.002 0.000 0.261 163 M C 0.382 176.776 176.300 0.156 0.000 1.067 163 M CA 0.506 55.869 55.300 0.105 0.000 1.071 163 M CB -1.056 31.582 32.600 0.064 0.000 1.405 163 M HN 0.184 nan 8.290 nan 0.000 0.478 164 V N 2.555 122.499 119.914 0.050 0.000 2.555 164 V HA 0.137 4.256 4.120 -0.002 0.000 0.286 164 V C 0.798 176.946 176.094 0.089 0.000 1.044 164 V CA -0.690 61.662 62.300 0.087 0.000 1.026 164 V CB 0.704 32.560 31.823 0.055 0.000 0.981 164 V HN 0.395 nan 8.190 nan 0.000 0.480 165 R N 5.272 125.838 120.500 0.111 0.000 2.560 165 R HA 0.386 4.725 4.340 -0.002 0.000 0.270 165 R C -2.707 173.645 176.300 0.085 0.000 1.074 165 R CA -1.714 54.436 56.100 0.084 0.000 1.140 165 R CB 0.657 31.000 30.300 0.072 0.000 1.073 165 R HN 0.386 nan 8.270 nan 0.000 0.527 166 P HA -0.049 nan 4.420 nan 0.000 0.266 166 P C 0.213 177.564 177.300 0.086 0.000 1.180 166 P CA 1.563 64.709 63.100 0.078 0.000 0.765 166 P CB 0.266 32.002 31.700 0.060 0.000 0.806 167 G N 1.298 110.155 108.800 0.095 0.000 2.187 167 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.261 167 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.261 167 G C 0.695 175.667 174.900 0.121 0.000 1.000 167 G CA 0.129 45.293 45.100 0.106 0.000 0.718 167 G HN 0.894 nan 8.290 nan 0.000 0.519 168 G N -1.583 107.286 108.800 0.114 0.000 2.563 168 G HA2 0.687 4.646 3.960 -0.002 0.000 0.283 168 G HA3 0.687 4.646 3.960 -0.002 0.000 0.283 168 G C -0.545 174.400 174.900 0.074 0.000 1.309 168 G CA -0.453 44.707 45.100 0.100 0.000 1.022 168 G HN 0.538 nan 8.290 nan 0.000 0.501 169 L N -1.542 119.703 121.223 0.038 0.000 2.341 169 L HA 0.744 5.083 4.340 -0.002 0.000 0.254 169 L C -0.855 176.055 176.870 0.065 0.000 1.040 169 L CA -0.935 53.896 54.840 -0.015 0.000 0.837 169 L CB 1.953 43.887 42.059 -0.209 0.000 1.425 169 L HN 0.505 nan 8.230 nan 0.000 0.414 170 L N 0.802 122.075 121.223 0.083 0.000 2.596 170 L HA 0.565 4.904 4.340 -0.002 0.000 0.265 170 L C -1.277 175.661 176.870 0.114 0.000 0.962 170 L CA -0.240 54.675 54.840 0.124 0.000 0.891 170 L CB 1.805 44.032 42.059 0.281 0.000 1.248 170 L HN 0.227 nan 8.230 nan 0.000 0.410 171 V N 5.804 125.779 119.914 0.101 0.000 2.154 171 V HA 0.362 4.481 4.120 -0.002 0.000 0.265 171 V C 0.393 176.612 176.094 0.209 0.000 1.293 171 V CA -0.199 62.213 62.300 0.187 0.000 1.205 171 V CB 0.219 32.157 31.823 0.191 0.000 1.306 171 V HN 0.646 nan 8.190 nan 0.000 0.479 172 I N 4.186 124.878 120.570 0.202 0.000 2.342 172 I HA 0.455 4.624 4.170 -0.002 0.000 0.291 172 I C -0.220 176.034 176.117 0.229 0.000 1.010 172 I CA 0.169 61.580 61.300 0.184 0.000 1.308 172 I CB 0.919 39.015 38.000 0.160 0.000 1.400 172 I HN 0.699 nan 8.210 nan 0.000 0.488 173 D N 6.823 127.335 120.400 0.186 0.000 2.527 173 D HA 0.412 5.051 4.640 -0.002 0.000 0.233 173 D C -1.304 175.072 176.300 0.127 0.000 1.063 173 D CA -0.400 53.689 54.000 0.149 0.000 0.880 173 D CB 1.635 42.564 40.800 0.215 0.000 1.457 173 D HN 0.658 nan 8.370 nan 0.000 0.475 174 H N -1.315 117.811 119.070 0.094 0.000 2.996 174 H HA 0.435 4.990 4.556 -0.001 0.000 0.368 174 H C -0.860 174.495 175.328 0.044 0.000 1.185 174 H CA -0.935 55.142 56.048 0.048 0.000 1.160 174 H CB 1.674 31.291 29.762 -0.242 0.000 1.820 174 H HN 0.210 nan 8.280 nan 0.000 0.547 175 K N 1.067 121.519 120.400 0.087 0.000 2.230 175 K HA -0.046 4.273 4.320 -0.002 0.000 0.253 175 K C 0.219 176.724 176.600 -0.159 0.000 1.008 175 K CA -0.133 55.897 56.287 -0.429 0.000 0.910 175 K CB 0.389 32.403 32.500 -0.810 0.000 0.994 175 K HN 0.602 nan 8.250 nan 0.000 0.495 176 N N 1.657 120.140 118.700 -0.361 0.000 2.739 176 N HA 0.008 4.747 4.740 -0.002 0.000 0.266 176 N C -0.181 175.265 175.510 -0.107 0.000 1.168 176 N CA -0.005 53.004 53.050 -0.068 0.000 1.055 176 N CB 0.130 38.401 38.487 -0.360 0.000 1.393 176 N HN 0.443 nan 8.380 nan 0.000 0.514 177 Y N 0.877 121.252 120.300 0.125 0.000 2.457 177 Y HA -0.048 4.501 4.550 -0.001 0.000 0.292 177 Y C 1.502 177.447 175.900 0.076 0.000 1.125 177 Y CA 0.489 58.616 58.100 0.046 0.000 1.254 177 Y CB 0.040 38.492 38.460 -0.012 0.000 1.012 177 Y HN 0.494 nan 8.280 nan 0.000 0.555 178 D N -0.748 119.810 120.400 0.263 0.000 2.126 178 D HA -0.285 4.354 4.640 -0.002 0.000 0.190 178 D C 1.845 178.240 176.300 0.160 0.000 1.001 178 D CA 1.939 56.060 54.000 0.202 0.000 0.841 178 D CB -0.515 40.431 40.800 0.242 0.000 0.949 178 D HN 0.390 nan 8.370 nan 0.000 0.446 179 Y N 0.823 121.156 120.300 0.054 0.000 2.130 179 Y HA -0.093 4.456 4.550 -0.002 0.000 0.287 179 Y C 2.156 178.042 175.900 -0.023 0.000 1.124 179 Y CA 1.186 59.284 58.100 -0.004 0.000 1.118 179 Y CB -0.398 38.025 38.460 -0.063 0.000 0.994 179 Y HN -0.066 nan 8.280 nan 0.000 0.497 180 I N -0.296 120.362 120.570 0.146 0.000 2.229 180 I HA -0.388 3.781 4.170 -0.002 0.000 0.250 180 I C 2.091 178.185 176.117 -0.039 0.000 1.096 180 I CA 1.212 62.537 61.300 0.041 0.000 1.358 180 I CB -0.430 37.582 38.000 0.020 0.000 1.047 180 I HN 0.333 nan 8.210 nan 0.000 0.422 181 L N 0.513 121.737 121.223 0.001 0.000 1.988 181 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 181 L C 2.879 179.689 176.870 -0.101 0.000 1.071 181 L CA 2.396 57.221 54.840 -0.025 0.000 0.744 181 L CB -1.426 40.640 42.059 0.011 0.000 0.893 181 L HN 0.345 nan 8.230 nan 0.000 0.433 182 S N -2.680 112.931 115.700 -0.149 0.000 2.442 182 S HA -0.177 4.292 4.470 -0.002 0.000 0.236 182 S C 1.972 176.387 174.600 -0.307 0.000 1.007 182 S CA 1.754 59.835 58.200 -0.199 0.000 0.965 182 S CB -0.433 62.654 63.200 -0.189 0.000 0.773 182 S HN 0.443 nan 8.310 nan 0.000 0.504 183 T N -0.013 114.274 114.554 -0.444 0.000 2.894 183 T HA 0.393 4.742 4.350 -0.002 0.000 0.258 183 T C 1.456 176.043 174.700 -0.189 0.000 1.043 183 T CA 1.456 63.304 62.100 -0.421 0.000 1.141 183 T CB -0.610 67.935 68.868 -0.538 0.000 0.873 183 T HN 0.933 nan 8.240 nan 0.000 0.449 184 G N -0.350 108.367 108.800 -0.138 0.000 2.238 184 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 184 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 184 G C 0.299 175.167 174.900 -0.053 0.000 0.996 184 G CA -0.013 45.040 45.100 -0.080 0.000 0.632 184 G HN 0.761 nan 8.290 nan 0.000 0.503 185 C N -0.412 118.860 119.300 -0.047 0.000 3.318 185 C HA 0.977 5.436 4.460 -0.002 0.000 0.329 185 C C 0.310 175.298 174.990 -0.003 0.000 1.449 185 C CA -0.550 58.457 59.018 -0.019 0.000 1.397 185 C CB 1.323 29.057 27.740 -0.008 0.000 1.810 185 C HN 1.676 nan 8.230 nan 0.000 0.449 186 A N 1.689 124.508 122.820 -0.001 0.000 2.273 186 A HA 0.784 5.103 4.320 -0.002 0.000 0.315 186 A C -2.729 174.852 177.584 -0.005 0.000 1.256 186 A CA -1.039 50.989 52.037 -0.015 0.000 0.851 186 A CB 0.131 19.109 19.000 -0.037 0.000 1.172 186 A HN 0.725 nan 8.150 nan 0.000 0.508 187 P HA 0.290 nan 4.420 nan 0.000 0.280 187 P C -2.347 174.921 177.300 -0.053 0.000 1.386 187 P CA -0.764 62.324 63.100 -0.021 0.000 0.899 187 P CB 0.603 32.287 31.700 -0.027 0.000 1.098 188 P HA 0.328 nan 4.420 nan 0.000 0.307 188 P C 0.809 178.091 177.300 -0.029 0.000 1.306 188 P CA 0.231 63.311 63.100 -0.033 0.000 0.742 188 P CB 0.388 32.076 31.700 -0.020 0.000 1.349 189 G N -0.530 108.258 108.800 -0.021 0.000 5.064 189 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.277 189 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.277 189 G C 0.180 175.082 174.900 0.004 0.000 1.580 189 G CA 0.194 45.290 45.100 -0.007 0.000 1.109 189 G HN 0.702 nan 8.290 nan 0.000 0.695 190 K N 2.629 123.022 120.400 -0.012 0.000 1.985 190 K HA 0.237 4.556 4.320 -0.002 0.000 0.234 190 K C 0.151 176.764 176.600 0.021 0.000 1.140 190 K CA -0.138 56.143 56.287 -0.009 0.000 1.141 190 K CB -0.750 31.726 32.500 -0.040 0.000 1.165 190 K HN 0.399 nan 8.250 nan 0.000 0.301 191 N N 3.920 122.653 118.700 0.055 0.000 2.719 191 N HA 0.003 4.742 4.740 -0.002 0.000 0.243 191 N C 0.959 176.465 175.510 -0.007 0.000 1.104 191 N CA -0.251 52.865 53.050 0.111 0.000 0.981 191 N CB 0.021 38.603 38.487 0.159 0.000 1.290 191 N HN 0.582 nan 8.380 nan 0.000 0.513 192 I N -0.393 120.102 120.570 -0.125 0.000 3.055 192 I HA -0.203 3.966 4.170 -0.002 0.000 0.277 192 I C 0.184 176.012 176.117 -0.482 0.000 1.306 192 I CA 1.188 62.295 61.300 -0.322 0.000 1.426 192 I CB -0.332 37.320 38.000 -0.579 0.000 1.081 192 I HN 0.263 nan 8.210 nan 0.000 0.502 193 Y N -0.156 119.846 120.300 -0.497 0.000 2.503 193 Y HA 0.267 4.816 4.550 -0.002 0.000 0.277 193 Y C -0.162 175.113 175.900 -1.041 0.000 1.102 193 Y CA 0.058 57.609 58.100 -0.916 0.000 1.261 193 Y CB 0.527 38.309 38.460 -1.130 0.000 1.096 193 Y HN 0.121 nan 8.280 nan 0.000 0.546 194 Y N -0.975 119.383 120.300 0.097 0.000 2.480 194 Y HA 0.272 4.821 4.550 -0.002 0.000 0.329 194 Y C -0.450 175.493 175.900 0.071 0.000 1.127 194 Y CA -2.235 55.927 58.100 0.104 0.000 1.037 194 Y CB 1.017 39.540 38.460 0.106 0.000 1.320 194 Y HN -0.387 nan 8.280 nan 0.000 0.446 195 K N 1.622 122.156 120.400 0.223 0.000 2.480 195 K HA 0.248 4.567 4.320 -0.002 0.000 0.241 195 K C 0.142 176.809 176.600 0.112 0.000 1.261 195 K CA 0.132 56.497 56.287 0.131 0.000 1.193 195 K CB -0.194 32.368 32.500 0.104 0.000 1.598 195 K HN 0.549 nan 8.250 nan 0.000 0.278 196 S N 1.442 117.210 115.700 0.113 0.000 2.642 196 S HA -0.106 4.363 4.470 -0.002 0.000 0.308 196 S C 0.689 175.318 174.600 0.048 0.000 1.255 196 S CA 0.157 58.403 58.200 0.076 0.000 1.057 196 S CB 0.191 63.429 63.200 0.062 0.000 0.785 196 S HN 0.598 nan 8.310 nan 0.000 0.500 197 D N 2.593 123.013 120.400 0.035 0.000 2.389 197 D HA 0.175 4.814 4.640 -0.002 0.000 0.206 197 D C 0.005 176.312 176.300 0.011 0.000 1.055 197 D CA 0.054 54.067 54.000 0.023 0.000 0.856 197 D CB 0.236 41.048 40.800 0.019 0.000 0.957 197 D HN 0.409 nan 8.370 nan 0.000 0.509 198 L N 1.063 122.292 121.223 0.010 0.000 2.325 198 L HA 0.327 4.666 4.340 -0.002 0.000 0.279 198 L C -0.151 176.724 176.870 0.009 0.000 1.054 198 L CA -0.128 54.714 54.840 0.003 0.000 0.804 198 L CB 1.727 43.784 42.059 -0.002 0.000 1.200 198 L HN -0.162 nan 8.230 nan 0.000 0.436 199 T N 1.147 115.706 114.554 0.008 0.000 2.859 199 T HA 0.845 5.194 4.350 -0.002 0.000 0.281 199 T C -0.919 173.808 174.700 0.046 0.000 1.005 199 T CA -0.955 61.158 62.100 0.021 0.000 1.025 199 T CB 1.654 70.533 68.868 0.019 0.000 0.977 199 T HN 0.456 nan 8.240 nan 0.000 0.458 200 K N 0.337 120.776 120.400 0.064 0.000 2.542 200 K HA 0.588 4.907 4.320 -0.002 0.000 0.259 200 K C -1.832 174.838 176.600 0.118 0.000 0.932 200 K CA -0.850 55.510 56.287 0.121 0.000 0.820 200 K CB 1.095 33.678 32.500 0.138 0.000 1.345 200 K HN 0.575 nan 8.250 nan 0.000 0.432 201 D N 2.100 122.599 120.400 0.165 0.000 2.316 201 D HA 0.304 4.943 4.640 -0.002 0.000 0.245 201 D C -0.471 175.907 176.300 0.130 0.000 1.171 201 D CA -0.322 53.755 54.000 0.128 0.000 0.856 201 D CB 0.473 41.347 40.800 0.124 0.000 1.090 201 D HN 0.553 nan 8.370 nan 0.000 0.476 202 I N 3.105 123.744 120.570 0.116 0.000 2.472 202 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 202 I C 0.097 176.252 176.117 0.064 0.000 1.016 202 I CA -0.385 60.999 61.300 0.139 0.000 1.348 202 I CB 1.636 39.730 38.000 0.156 0.000 1.417 202 I HN 0.356 nan 8.210 nan 0.000 0.521 203 T N 3.252 117.823 114.554 0.029 0.000 2.934 203 T HA 0.213 4.562 4.350 -0.002 0.000 0.328 203 T C -0.119 174.564 174.700 -0.028 0.000 1.068 203 T CA -0.504 61.593 62.100 -0.006 0.000 1.018 203 T CB 0.865 69.722 68.868 -0.019 0.000 1.009 203 T HN 0.481 nan 8.240 nan 0.000 0.471 204 T N 3.598 118.140 114.554 -0.020 0.000 2.794 204 T HA 0.383 4.732 4.350 -0.002 0.000 0.296 204 T C 0.184 174.863 174.700 -0.035 0.000 0.949 204 T CA -0.431 61.651 62.100 -0.030 0.000 1.101 204 T CB 0.339 69.195 68.868 -0.019 0.000 0.905 204 T HN 0.533 nan 8.240 nan 0.000 0.516 205 S N 2.953 118.628 115.700 -0.042 0.000 2.653 205 S HA 0.443 4.912 4.470 -0.002 0.000 0.272 205 S C -0.033 174.541 174.600 -0.043 0.000 1.221 205 S CA -0.872 57.303 58.200 -0.041 0.000 1.149 205 S CB 0.720 63.894 63.200 -0.044 0.000 1.029 205 S HN 0.437 nan 8.310 nan 0.000 0.481 206 V N 3.489 123.377 119.914 -0.044 0.000 2.785 206 V HA 0.507 4.626 4.120 -0.002 0.000 0.300 206 V C -0.020 176.044 176.094 -0.050 0.000 1.062 206 V CA -0.766 61.502 62.300 -0.053 0.000 1.029 206 V CB 1.531 33.322 31.823 -0.053 0.000 1.024 206 V HN 0.842 nan 8.190 nan 0.000 0.477 207 L N 3.033 124.224 121.223 -0.054 0.000 2.427 207 L HA 0.499 4.838 4.340 -0.002 0.000 0.264 207 L C -0.031 176.818 176.870 -0.036 0.000 0.989 207 L CA 0.061 54.876 54.840 -0.042 0.000 0.865 207 L CB 1.515 43.555 42.059 -0.031 0.000 1.209 207 L HN 0.658 nan 8.230 nan 0.000 0.430 208 T N 3.097 117.627 114.554 -0.040 0.000 2.919 208 T HA 0.305 4.654 4.350 -0.002 0.000 0.302 208 T C -0.416 174.264 174.700 -0.034 0.000 1.031 208 T CA 0.140 62.221 62.100 -0.032 0.000 1.127 208 T CB 1.336 70.185 68.868 -0.032 0.000 0.952 208 T HN 0.358 nan 8.240 nan 0.000 0.540 209 V N 6.127 126.031 119.914 -0.017 0.000 2.419 209 V HA 0.321 4.440 4.120 -0.002 0.000 0.287 209 V C 0.152 176.240 176.094 -0.011 0.000 1.017 209 V CA -0.676 61.600 62.300 -0.041 0.000 0.844 209 V CB 1.144 32.919 31.823 -0.080 0.000 1.011 209 V HN 1.002 nan 8.190 nan 0.000 0.429 210 N N 5.004 123.692 118.700 -0.021 0.000 2.735 210 N HA -0.218 4.521 4.740 -0.002 0.000 0.248 210 N C 0.861 176.371 175.510 -0.000 0.000 1.083 210 N CA 1.414 54.459 53.050 -0.009 0.000 0.703 210 N CB -0.997 37.489 38.487 -0.002 0.000 1.005 210 N HN 1.038 nan 8.380 nan 0.000 0.550 211 N N -1.904 116.793 118.700 -0.006 0.000 2.984 211 N HA -0.220 4.519 4.740 -0.002 0.000 0.227 211 N C -0.526 174.985 175.510 0.001 0.000 0.903 211 N CA 1.258 54.306 53.050 -0.004 0.000 0.995 211 N CB -0.290 38.196 38.487 -0.000 0.000 1.065 211 N HN 0.429 nan 8.380 nan 0.000 0.585 212 K N 1.577 121.983 120.400 0.010 0.000 2.274 212 K HA 0.534 4.853 4.320 -0.002 0.000 0.262 212 K C -0.340 176.253 176.600 -0.012 0.000 0.961 212 K CA 0.035 56.331 56.287 0.014 0.000 0.833 212 K CB 1.299 33.827 32.500 0.047 0.000 1.102 212 K HN 0.175 nan 8.250 nan 0.000 0.436 213 A N 3.626 126.410 122.820 -0.061 0.000 2.573 213 A HA -0.100 4.219 4.320 -0.002 0.000 0.250 213 A C 0.386 177.818 177.584 -0.252 0.000 1.049 213 A CA 0.619 52.570 52.037 -0.144 0.000 0.767 213 A CB -0.289 18.599 19.000 -0.187 0.000 0.965 213 A HN 0.988 nan 8.150 nan 0.000 0.514 214 H N 1.786 120.680 119.070 -0.292 0.000 2.740 214 H HA 0.538 5.093 4.556 -0.001 0.000 0.265 214 H C 0.085 175.184 175.328 -0.382 0.000 0.978 214 H CA 0.793 56.657 56.048 -0.308 0.000 1.198 214 H CB 0.174 29.862 29.762 -0.123 0.000 1.467 214 H HN 0.815 nan 8.280 nan 0.000 0.511 215 M N -0.671 118.755 119.600 -0.290 0.000 2.924 215 M HA 0.269 4.748 4.480 -0.002 0.000 0.259 215 M C -2.405 173.785 176.300 -0.183 0.000 0.924 215 M CA -0.671 54.477 55.300 -0.252 0.000 0.805 215 M CB 0.998 33.565 32.600 -0.056 0.000 1.684 215 M HN -0.202 nan 8.290 nan 0.000 0.572 216 V N 2.526 122.341 119.914 -0.166 0.000 2.443 216 V HA 0.593 4.712 4.120 -0.002 0.000 0.293 216 V C -0.579 175.514 176.094 -0.001 0.000 1.021 216 V CA -0.352 61.891 62.300 -0.096 0.000 0.848 216 V CB 1.981 33.736 31.823 -0.113 0.000 0.998 216 V HN 0.898 nan 8.190 nan 0.000 0.424 217 T N 6.547 121.092 114.554 -0.015 0.000 2.770 217 T HA 0.522 4.871 4.350 -0.002 0.000 0.297 217 T C -0.451 174.209 174.700 -0.066 0.000 0.997 217 T CA -0.493 61.600 62.100 -0.011 0.000 0.949 217 T CB 0.800 69.643 68.868 -0.042 0.000 0.941 217 T HN 0.152 nan 8.240 nan 0.000 0.457 218 L N 3.651 124.817 121.223 -0.096 0.000 2.265 218 L HA 0.397 4.736 4.340 -0.002 0.000 0.288 218 L C 0.401 176.965 176.870 -0.511 0.000 1.058 218 L CA -0.292 54.395 54.840 -0.256 0.000 0.809 218 L CB 0.513 42.415 42.059 -0.263 0.000 1.179 218 L HN 0.574 nan 8.230 nan 0.000 0.429 219 D N 3.625 123.828 120.400 -0.328 0.000 2.473 219 D HA 0.188 4.827 4.640 -0.002 0.000 0.226 219 D C -0.563 175.629 176.300 -0.179 0.000 1.089 219 D CA -0.124 53.700 54.000 -0.293 0.000 0.883 219 D CB 0.273 40.995 40.800 -0.131 0.000 1.029 219 D HN 0.294 nan 8.370 nan 0.000 0.517 220 Y N 1.035 121.178 120.300 -0.261 0.000 2.393 220 Y HA 0.178 4.727 4.550 -0.001 0.000 0.338 220 Y C 1.366 177.256 175.900 -0.016 0.000 1.029 220 Y CA -0.434 57.533 58.100 -0.221 0.000 1.239 220 Y CB 1.083 39.183 38.460 -0.601 0.000 1.170 220 Y HN 0.010 nan 8.280 nan 0.000 0.515 221 T N 4.541 119.244 114.554 0.248 0.000 3.254 221 T HA 0.228 4.577 4.350 -0.002 0.000 0.385 221 T C -0.127 174.790 174.700 0.362 0.000 1.528 221 T CA -0.468 61.795 62.100 0.271 0.000 1.212 221 T CB -0.474 68.500 68.868 0.176 0.000 1.145 221 T HN 0.300 nan 8.240 nan 0.000 0.631 222 V N 3.828 123.970 119.914 0.380 0.000 2.673 222 V HA 0.100 4.219 4.120 -0.002 0.000 0.303 222 V C 0.855 177.045 176.094 0.161 0.000 1.046 222 V CA 0.086 62.552 62.300 0.277 0.000 1.126 222 V CB 1.105 33.084 31.823 0.260 0.000 0.934 222 V HN 0.648 nan 8.190 nan 0.000 0.487 223 Q N 4.684 124.471 119.800 -0.021 0.000 2.788 223 Q HA 0.220 4.559 4.340 -0.002 0.000 0.278 223 Q C -0.526 175.316 176.000 -0.262 0.000 1.126 223 Q CA -0.402 55.170 55.803 -0.385 0.000 1.017 223 Q CB 1.322 29.822 28.738 -0.397 0.000 1.219 223 Q HN 0.699 nan 8.270 nan 0.000 0.503 224 V N 4.987 124.788 119.914 -0.188 0.000 2.644 224 V HA -0.015 4.104 4.120 -0.002 0.000 0.305 224 V C -1.529 174.483 176.094 -0.138 0.000 1.053 224 V CA -0.708 61.520 62.300 -0.120 0.000 1.186 224 V CB 0.778 32.555 31.823 -0.077 0.000 0.895 224 V HN 0.572 nan 8.190 nan 0.000 0.490 225 P HA -0.098 nan 4.420 nan 0.000 0.207 225 P C 0.561 177.817 177.300 -0.073 0.000 1.115 225 P CA 1.988 65.042 63.100 -0.077 0.000 0.956 225 P CB -0.183 31.488 31.700 -0.048 0.000 0.774 226 G N -1.531 107.238 108.800 -0.052 0.000 2.468 226 G HA2 0.524 4.483 3.960 -0.002 0.000 0.315 226 G HA3 0.524 4.483 3.960 -0.002 0.000 0.315 226 G C -0.350 174.530 174.900 -0.034 0.000 1.203 226 G CA 0.202 45.278 45.100 -0.039 0.000 0.962 226 G HN 0.393 nan 8.290 nan 0.000 0.476 227 A N 1.899 124.700 122.820 -0.032 0.000 2.869 227 A HA 0.664 4.983 4.320 -0.002 0.000 0.197 227 A C 0.752 178.336 177.584 -0.001 0.000 0.953 227 A CA 0.592 52.619 52.037 -0.016 0.000 1.218 227 A CB -0.145 18.842 19.000 -0.022 0.000 1.249 227 A HN 1.236 nan 8.150 nan 0.000 0.512 228 G N -0.122 108.678 108.800 0.001 0.000 3.244 228 G HA2 0.452 4.411 3.960 -0.002 0.000 0.197 228 G HA3 0.452 4.411 3.960 -0.002 0.000 0.197 228 G C 0.633 175.542 174.900 0.014 0.000 1.531 228 G CA 0.482 45.591 45.100 0.015 0.000 0.747 228 G HN 0.288 nan 8.290 nan 0.000 0.763 229 R N -0.665 119.844 120.500 0.014 0.000 1.963 229 R HA 0.295 4.634 4.340 -0.002 0.000 0.144 229 R C 0.590 176.895 176.300 0.008 0.000 2.032 229 R CA 0.407 56.515 56.100 0.012 0.000 1.626 229 R CB -0.582 29.728 30.300 0.015 0.000 1.334 229 R HN 0.287 nan 8.270 nan 0.000 0.480 230 D N -0.297 120.108 120.400 0.009 0.000 2.494 230 D HA 0.230 4.869 4.640 -0.002 0.000 0.249 230 D C 0.171 176.473 176.300 0.004 0.000 1.223 230 D CA 1.184 55.187 54.000 0.007 0.000 0.865 230 D CB 0.258 41.062 40.800 0.008 0.000 0.974 230 D HN 0.641 nan 8.370 nan 0.000 0.491 231 G N -0.501 108.300 108.800 0.001 0.000 2.278 231 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.210 231 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.210 231 G C 0.692 175.586 174.900 -0.009 0.000 1.000 231 G CA -0.241 44.857 45.100 -0.004 0.000 0.635 231 G HN 0.584 nan 8.290 nan 0.000 0.495 232 A N 1.774 124.591 122.820 -0.005 0.000 2.583 232 A HA 0.516 4.835 4.320 -0.002 0.000 0.231 232 A C -1.157 176.409 177.584 -0.029 0.000 1.065 232 A CA 0.745 52.776 52.037 -0.010 0.000 0.760 232 A CB -0.199 18.805 19.000 0.008 0.000 1.001 232 A HN 0.315 nan 8.150 nan 0.000 0.509 233 P HA 0.391 nan 4.420 nan 0.000 0.273 233 P C 0.275 177.502 177.300 -0.121 0.000 1.250 233 P CA 0.130 63.157 63.100 -0.122 0.000 0.793 233 P CB 0.609 32.181 31.700 -0.213 0.000 1.011 234 G N -0.581 108.132 108.800 -0.145 0.000 2.432 234 G HA2 0.599 4.558 3.960 -0.002 0.000 0.331 234 G HA3 0.599 4.558 3.960 -0.002 0.000 0.331 234 G C -1.680 173.134 174.900 -0.144 0.000 1.170 234 G CA -0.522 44.538 45.100 -0.067 0.000 0.943 234 G HN 0.318 nan 8.290 nan 0.000 0.483 235 F N 1.464 121.436 119.950 0.037 0.000 2.307 235 F HA 0.431 4.957 4.527 -0.002 0.000 0.369 235 F C 0.603 176.439 175.800 0.061 0.000 1.076 235 F CA -0.343 57.687 58.000 0.049 0.000 1.149 235 F CB 1.696 40.723 39.000 0.045 0.000 1.410 235 F HN 0.247 nan 8.300 nan 0.000 0.481 236 S N 3.770 119.609 115.700 0.232 0.000 2.478 236 S HA 0.497 4.966 4.470 -0.002 0.000 0.312 236 S C -0.473 174.288 174.600 0.267 0.000 1.094 236 S CA -0.799 57.518 58.200 0.195 0.000 1.081 236 S CB 1.426 64.690 63.200 0.106 0.000 1.007 236 S HN 0.623 nan 8.310 nan 0.000 0.475 237 K N 2.138 122.707 120.400 0.282 0.000 2.306 237 K HA 0.845 5.164 4.320 -0.002 0.000 0.236 237 K C -1.143 175.740 176.600 0.471 0.000 1.013 237 K CA -0.700 55.818 56.287 0.385 0.000 0.857 237 K CB 1.128 33.770 32.500 0.236 0.000 1.214 237 K HN 0.468 nan 8.250 nan 0.000 0.449 238 F N -1.452 118.571 119.950 0.123 0.000 2.703 238 F HA 0.537 5.063 4.527 -0.002 0.000 0.308 238 F C -1.606 174.198 175.800 0.007 0.000 1.126 238 F CA -1.085 56.962 58.000 0.079 0.000 0.959 238 F CB 1.083 40.151 39.000 0.113 0.000 1.297 238 F HN 0.732 nan 8.300 nan 0.000 0.441 239 R N 3.173 123.535 120.500 -0.230 0.000 2.867 239 R HA 0.942 5.281 4.340 -0.002 0.000 0.268 239 R C -2.404 173.713 176.300 -0.305 0.000 1.014 239 R CA -0.873 54.947 56.100 -0.465 0.000 0.946 239 R CB 2.560 32.685 30.300 -0.292 0.000 1.208 239 R HN 1.065 nan 8.270 nan 0.000 0.477 240 L N 0.562 121.573 121.223 -0.353 0.000 2.518 240 L HA 0.435 4.774 4.340 -0.002 0.000 0.257 240 L C -1.144 175.623 176.870 -0.171 0.000 0.980 240 L CA -0.512 54.170 54.840 -0.263 0.000 0.837 240 L CB 2.934 44.807 42.059 -0.310 0.000 1.410 240 L HN 0.814 nan 8.230 nan 0.000 0.410 241 S N 0.500 116.043 115.700 -0.262 0.000 2.607 241 S HA 0.794 5.263 4.470 -0.002 0.000 0.303 241 S C -1.454 173.034 174.600 -0.186 0.000 1.086 241 S CA -0.367 57.821 58.200 -0.020 0.000 0.995 241 S CB 1.589 64.767 63.200 -0.037 0.000 1.084 241 S HN 0.484 nan 8.310 nan 0.000 0.507 242 Y N -0.833 119.354 120.300 -0.189 0.000 2.896 242 Y HA 0.485 5.034 4.550 -0.002 0.000 0.317 242 Y C -1.345 174.390 175.900 -0.275 0.000 1.444 242 Y CA -1.512 56.455 58.100 -0.222 0.000 1.084 242 Y CB 0.928 39.267 38.460 -0.201 0.000 1.382 242 Y HN 0.601 nan 8.280 nan 0.000 0.471 243 Y N 3.788 123.891 120.300 -0.327 0.000 2.341 243 Y HA 0.381 4.930 4.550 -0.002 0.000 0.337 243 Y C -2.281 173.074 175.900 -0.908 0.000 1.014 243 Y CA -2.799 54.977 58.100 -0.540 0.000 1.111 243 Y CB 1.821 39.915 38.460 -0.610 0.000 1.194 243 Y HN 0.115 nan 8.280 nan 0.000 0.462 244 P HA 0.018 nan 4.420 nan 0.000 0.232 244 P C -0.933 176.176 177.300 -0.319 0.000 1.738 244 P CA 0.471 62.986 63.100 -0.976 0.000 0.948 244 P CB -0.853 30.528 31.700 -0.533 0.000 1.943 245 H N -0.099 118.910 119.070 -0.102 0.000 2.972 245 H HA 0.092 4.647 4.556 -0.002 0.000 0.343 245 H C 0.285 175.602 175.328 -0.018 0.000 1.054 245 H CA -0.242 55.849 56.048 0.072 0.000 1.412 245 H CB 0.461 30.182 29.762 -0.069 0.000 1.385 245 H HN 0.304 nan 8.280 nan 0.000 0.600 246 C N 4.451 123.836 119.300 0.142 0.000 2.417 246 C HA 0.052 4.511 4.460 -0.002 0.000 0.324 246 C C 1.671 176.672 174.990 0.019 0.000 1.240 246 C CA -0.764 58.310 59.018 0.093 0.000 1.632 246 C CB 0.918 28.726 27.740 0.114 0.000 2.241 246 C HN 0.875 nan 8.230 nan 0.000 0.499 247 L N 4.156 125.361 121.223 -0.030 0.000 2.056 247 L HA -0.315 4.024 4.340 -0.002 0.000 0.237 247 L C 2.548 179.447 176.870 0.048 0.000 1.106 247 L CA 3.075 57.867 54.840 -0.080 0.000 0.829 247 L CB -0.913 40.870 42.059 -0.461 0.000 0.924 247 L HN 0.891 nan 8.230 nan 0.000 0.447 248 A N -1.699 121.138 122.820 0.028 0.000 1.883 248 A HA -0.418 3.901 4.320 -0.002 0.000 0.222 248 A C 2.489 180.096 177.584 0.038 0.000 1.339 248 A CA 3.477 55.539 52.037 0.042 0.000 0.692 248 A CB -1.727 17.299 19.000 0.045 0.000 0.845 248 A HN 0.650 nan 8.150 nan 0.000 0.467 249 S N -2.084 113.645 115.700 0.049 0.000 2.359 249 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 249 S C 1.779 176.366 174.600 -0.021 0.000 1.035 249 S CA 1.786 60.005 58.200 0.032 0.000 1.018 249 S CB -0.525 62.728 63.200 0.089 0.000 0.876 249 S HN 0.498 nan 8.310 nan 0.000 0.448 250 F N 1.868 121.707 119.950 -0.186 0.000 2.134 250 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 250 F C 2.651 178.304 175.800 -0.245 0.000 1.097 250 F CA 1.924 59.740 58.000 -0.307 0.000 1.264 250 F CB -1.048 37.709 39.000 -0.405 0.000 1.001 250 F HN 0.178 nan 8.300 nan 0.000 0.479 251 T N -0.385 114.193 114.554 0.039 0.000 2.597 251 T HA -0.292 4.057 4.350 -0.002 0.000 0.267 251 T C 1.971 176.516 174.700 -0.258 0.000 1.053 251 T CA 1.955 64.036 62.100 -0.033 0.000 1.165 251 T CB -0.375 68.519 68.868 0.045 0.000 0.863 251 T HN 0.349 nan 8.240 nan 0.000 0.427 252 E N 0.105 120.201 120.200 -0.173 0.000 2.110 252 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 252 E C 2.339 178.823 176.600 -0.194 0.000 0.988 252 E CA 0.688 56.989 56.400 -0.165 0.000 0.804 252 E CB -0.168 29.474 29.700 -0.096 0.000 0.745 252 E HN 0.415 nan 8.360 nan 0.000 0.458 253 L N 0.201 121.269 121.223 -0.257 0.000 2.012 253 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 253 L C 2.580 179.239 176.870 -0.351 0.000 1.073 253 L CA 0.949 55.593 54.840 -0.326 0.000 0.748 253 L CB -0.438 41.314 42.059 -0.512 0.000 0.891 253 L HN 0.140 nan 8.230 nan 0.000 0.431 254 V N -0.289 119.362 119.914 -0.437 0.000 2.261 254 V HA -0.361 3.758 4.120 -0.002 0.000 0.246 254 V C 2.474 178.563 176.094 -0.008 0.000 1.047 254 V CA 1.933 64.084 62.300 -0.248 0.000 1.015 254 V CB -0.189 31.535 31.823 -0.165 0.000 0.642 254 V HN 0.519 nan 8.190 nan 0.000 0.446 255 Q N -0.556 119.158 119.800 -0.143 0.000 2.061 255 Q HA -0.310 4.029 4.340 -0.002 0.000 0.204 255 Q C 2.213 178.243 176.000 0.049 0.000 0.984 255 Q CA 2.273 58.023 55.803 -0.090 0.000 0.846 255 Q CB -0.298 28.334 28.738 -0.177 0.000 0.902 255 Q HN 0.785 nan 8.270 nan 0.000 0.421 256 E N 0.164 120.351 120.200 -0.020 0.000 2.187 256 E HA -0.296 4.053 4.350 -0.002 0.000 0.199 256 E C 1.690 178.309 176.600 0.032 0.000 1.004 256 E CA 1.195 57.591 56.400 -0.008 0.000 0.813 256 E CB -0.098 29.572 29.700 -0.051 0.000 0.736 256 E HN 0.398 nan 8.360 nan 0.000 0.468 257 A N 0.472 123.334 122.820 0.070 0.000 1.855 257 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 257 A C 1.704 179.294 177.584 0.011 0.000 1.191 257 A CA 1.162 53.206 52.037 0.011 0.000 0.613 257 A CB -0.893 18.067 19.000 -0.066 0.000 0.829 257 A HN 0.399 nan 8.150 nan 0.000 0.442 258 F N 0.662 120.583 119.950 -0.048 0.000 2.772 258 F HA 0.230 4.756 4.527 -0.002 0.000 0.301 258 F C 1.937 177.729 175.800 -0.014 0.000 1.250 258 F CA 0.479 58.467 58.000 -0.020 0.000 1.441 258 F CB -0.592 38.404 39.000 -0.006 0.000 1.112 258 F HN 0.407 nan 8.300 nan 0.000 0.563 259 G N 0.455 109.329 108.800 0.123 0.000 2.216 259 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.269 259 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.269 259 G C 1.320 176.264 174.900 0.074 0.000 0.981 259 G CA 0.354 45.497 45.100 0.071 0.000 0.658 259 G HN 1.124 nan 8.290 nan 0.000 0.539 260 G N -1.210 107.654 108.800 0.107 0.000 2.339 260 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.209 260 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.209 260 G C 0.488 175.426 174.900 0.065 0.000 1.015 260 G CA 0.450 45.586 45.100 0.059 0.000 0.635 260 G HN 1.019 nan 8.290 nan 0.000 0.499 261 R N 1.474 122.031 120.500 0.096 0.000 2.824 261 R HA 0.443 4.782 4.340 -0.002 0.000 0.240 261 R C 0.400 176.772 176.300 0.119 0.000 1.548 261 R CA 0.860 57.015 56.100 0.091 0.000 1.119 261 R CB -0.821 29.534 30.300 0.092 0.000 1.189 261 R HN 1.028 nan 8.270 nan 0.000 0.596 262 C N -0.748 118.581 119.300 0.048 0.000 3.231 262 C HA 0.328 4.787 4.460 -0.002 0.000 0.343 262 C C -1.354 173.606 174.990 -0.050 0.000 1.349 262 C CA -1.148 57.859 59.018 -0.019 0.000 1.209 262 C CB 1.892 29.491 27.740 -0.235 0.000 1.475 262 C HN 0.673 nan 8.230 nan 0.000 0.460 263 Q N 0.777 120.541 119.800 -0.060 0.000 2.341 263 Q HA 0.518 4.857 4.340 -0.002 0.000 0.268 263 Q C -1.138 174.843 176.000 -0.031 0.000 1.013 263 Q CA -0.006 55.788 55.803 -0.015 0.000 0.798 263 Q CB 0.897 29.648 28.738 0.023 0.000 1.253 263 Q HN 0.823 nan 8.270 nan 0.000 0.457 264 H N 0.807 119.816 119.070 -0.102 0.000 2.473 264 H HA 0.612 5.167 4.556 -0.002 0.000 0.327 264 H C -1.198 174.111 175.328 -0.031 0.000 1.105 264 H CA -0.016 55.977 56.048 -0.092 0.000 1.280 264 H CB 0.957 30.666 29.762 -0.088 0.000 1.450 264 H HN 0.550 nan 8.280 nan 0.000 0.492 265 S N 3.790 119.199 115.700 -0.486 0.000 2.546 265 S HA 0.398 4.867 4.470 -0.002 0.000 0.272 265 S C -1.270 173.084 174.600 -0.410 0.000 1.140 265 S CA -0.837 57.196 58.200 -0.279 0.000 0.920 265 S CB 1.315 64.462 63.200 -0.088 0.000 1.083 265 S HN 0.661 nan 8.310 nan 0.000 0.476 266 V N 2.937 122.686 119.914 -0.275 0.000 2.531 266 V HA 0.671 4.790 4.120 -0.002 0.000 0.301 266 V C -1.549 174.502 176.094 -0.071 0.000 1.034 266 V CA -0.833 61.266 62.300 -0.334 0.000 0.865 266 V CB 1.110 32.602 31.823 -0.552 0.000 0.995 266 V HN 0.765 nan 8.190 nan 0.000 0.424 267 L N 6.231 127.425 121.223 -0.048 0.000 2.309 267 L HA 0.689 5.028 4.340 -0.002 0.000 0.282 267 L C 1.185 178.062 176.870 0.012 0.000 1.036 267 L CA 0.398 55.254 54.840 0.026 0.000 0.806 267 L CB 0.757 42.801 42.059 -0.025 0.000 1.220 267 L HN 0.885 nan 8.230 nan 0.000 0.429 268 G N 0.981 109.854 108.800 0.121 0.000 2.683 268 G HA2 0.153 4.112 3.960 -0.002 0.000 0.260 268 G HA3 0.153 4.112 3.960 -0.002 0.000 0.260 268 G C 0.632 175.418 174.900 -0.190 0.000 1.238 268 G CA -0.220 44.876 45.100 -0.007 0.000 0.934 268 G HN 0.763 nan 8.290 nan 0.000 0.534 269 D N -0.436 119.754 120.400 -0.350 0.000 2.897 269 D HA -0.259 4.380 4.640 -0.002 0.000 0.560 269 D C 1.454 177.283 176.300 -0.786 0.000 0.994 269 D CA 2.515 56.191 54.000 -0.540 0.000 1.576 269 D CB -0.351 40.257 40.800 -0.320 0.000 0.580 269 D HN 0.395 nan 8.370 nan 0.000 0.491 270 F N -0.592 119.169 119.950 -0.314 0.000 2.915 270 F HA 0.207 4.733 4.527 -0.002 0.000 0.347 270 F C 0.374 176.010 175.800 -0.273 0.000 1.104 270 F CA -0.479 57.223 58.000 -0.496 0.000 1.126 270 F CB 1.057 39.770 39.000 -0.478 0.000 1.145 270 F HN -0.207 nan 8.300 nan 0.000 0.541 271 K N 0.967 121.387 120.400 0.033 0.000 2.267 271 K HA 0.489 4.808 4.320 -0.002 0.000 0.246 271 K C -2.842 173.811 176.600 0.089 0.000 0.954 271 K CA -2.172 54.156 56.287 0.067 0.000 0.824 271 K CB 0.985 33.518 32.500 0.056 0.000 1.167 271 K HN -0.314 nan 8.250 nan 0.000 0.431 272 P HA -0.182 nan 4.420 nan 0.000 0.271 272 P C -1.322 176.082 177.300 0.173 0.000 1.197 272 P CA 0.464 63.631 63.100 0.111 0.000 0.777 272 P CB 0.166 31.913 31.700 0.078 0.000 0.827 273 Y N 1.962 122.288 120.300 0.044 0.000 2.341 273 Y HA 0.435 4.984 4.550 -0.002 0.000 0.338 273 Y C 0.222 176.163 175.900 0.068 0.000 0.965 273 Y CA -0.929 57.218 58.100 0.078 0.000 1.108 273 Y CB 1.360 39.904 38.460 0.140 0.000 1.180 273 Y HN 0.212 nan 8.280 nan 0.000 0.458 274 R N 7.454 127.680 120.500 -0.456 0.000 2.409 274 R HA 0.585 4.924 4.340 -0.002 0.000 0.313 274 R C -3.138 172.876 176.300 -0.477 0.000 0.953 274 R CA -1.939 53.976 56.100 -0.308 0.000 0.849 274 R CB 1.358 31.560 30.300 -0.162 0.000 1.171 274 R HN 0.383 nan 8.270 nan 0.000 0.458 275 P HA -0.071 nan 4.420 nan 0.000 0.268 275 P C 0.255 177.487 177.300 -0.114 0.000 1.189 275 P CA 1.384 64.417 63.100 -0.111 0.000 0.771 275 P CB 0.425 32.138 31.700 0.022 0.000 0.822 276 G N 1.082 109.858 108.800 -0.040 0.000 2.395 276 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.300 276 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.300 276 G C 0.016 174.880 174.900 -0.060 0.000 0.998 276 G CA 0.351 45.439 45.100 -0.020 0.000 1.046 276 G HN 0.813 nan 8.290 nan 0.000 0.513 277 Q N -0.594 119.133 119.800 -0.122 0.000 2.290 277 Q HA 0.741 5.080 4.340 -0.002 0.000 0.259 277 Q C 1.454 177.443 176.000 -0.019 0.000 0.941 277 Q CA 0.079 55.816 55.803 -0.111 0.000 0.912 277 Q CB 1.587 30.185 28.738 -0.234 0.000 1.244 277 Q HN 0.832 nan 8.270 nan 0.000 0.441 278 A N 4.511 127.336 122.820 0.009 0.000 1.957 278 A HA -0.286 4.033 4.320 -0.002 0.000 0.224 278 A C 0.862 178.510 177.584 0.108 0.000 1.287 278 A CA 1.585 53.648 52.037 0.044 0.000 0.682 278 A CB -1.298 17.720 19.000 0.029 0.000 0.833 278 A HN 0.912 nan 8.150 nan 0.000 0.482 279 Y N -1.675 118.594 120.300 -0.052 0.000 2.139 279 Y HA 0.233 4.782 4.550 -0.001 0.000 0.368 279 Y C 0.420 176.299 175.900 -0.036 0.000 1.260 279 Y CA 0.643 58.712 58.100 -0.052 0.000 1.696 279 Y CB 0.368 38.796 38.460 -0.054 0.000 1.439 279 Y HN 0.239 nan 8.280 nan 0.000 0.707 280 V N 5.454 124.921 119.914 -0.746 0.000 2.881 280 V HA 0.239 4.358 4.120 -0.002 0.000 0.254 280 V C -2.597 172.811 176.094 -1.143 0.000 0.880 280 V CA -1.628 60.268 62.300 -0.673 0.000 0.926 280 V CB 0.980 32.528 31.823 -0.458 0.000 1.033 280 V HN 0.560 nan 8.190 nan 0.000 0.501 281 P HA 0.118 nan 4.420 nan 0.000 0.264 281 P C 1.011 177.811 177.300 -0.833 0.000 1.193 281 P CA 0.211 62.738 63.100 -0.954 0.000 0.763 281 P CB 1.380 32.558 31.700 -0.870 0.000 0.810 282 C N 2.482 121.406 119.300 -0.627 0.000 2.466 282 C HA -0.023 4.436 4.460 -0.002 0.000 0.278 282 C C 1.287 175.887 174.990 -0.650 0.000 1.288 282 C CA 0.897 59.593 59.018 -0.537 0.000 1.722 282 C CB -1.086 26.465 27.740 -0.313 0.000 2.017 282 C HN 0.513 nan 8.230 nan 0.000 0.488 283 Y N -1.954 117.994 120.300 -0.587 0.000 2.602 283 Y HA 0.555 5.104 4.550 -0.002 0.000 0.330 283 Y C -0.324 175.179 175.900 -0.662 0.000 1.114 283 Y CA -0.796 57.010 58.100 -0.490 0.000 1.182 283 Y CB 0.754 38.992 38.460 -0.370 0.000 1.305 283 Y HN 0.025 nan 8.280 nan 0.000 0.502 284 F N 2.368 122.167 119.950 -0.252 0.000 2.579 284 F HA 0.493 5.019 4.527 -0.002 0.000 0.325 284 F C -0.964 174.662 175.800 -0.290 0.000 1.162 284 F CA -0.750 57.009 58.000 -0.402 0.000 0.946 284 F CB 1.090 39.730 39.000 -0.600 0.000 1.211 284 F HN 0.114 nan 8.300 nan 0.000 0.447 285 I N 3.891 124.461 120.570 0.000 0.000 2.355 285 I HA 0.326 4.495 4.170 -0.002 0.000 0.288 285 I C -0.516 175.628 176.117 0.045 0.000 0.999 285 I CA -0.594 60.743 61.300 0.063 0.000 1.163 285 I CB 1.006 38.989 38.000 -0.028 0.000 1.316 285 I HN 0.505 nan 8.210 nan 0.000 0.454 286 H N 5.617 124.717 119.070 0.050 0.000 2.519 286 H HA 0.421 4.977 4.556 -0.001 0.000 0.316 286 H C -0.525 174.819 175.328 0.027 0.000 1.065 286 H CA -0.594 55.458 56.048 0.007 0.000 1.264 286 H CB 2.856 32.717 29.762 0.166 0.000 1.413 286 H HN 0.489 nan 8.280 nan 0.000 0.465 287 V N 5.262 125.177 119.914 0.002 0.000 2.459 287 V HA 0.459 4.578 4.120 -0.002 0.000 0.295 287 V C -1.007 175.035 176.094 -0.086 0.000 1.029 287 V CA -0.656 61.657 62.300 0.023 0.000 0.874 287 V CB 1.445 33.302 31.823 0.057 0.000 0.985 287 V HN 0.580 nan 8.190 nan 0.000 0.438 288 L N 5.712 126.907 121.223 -0.047 0.000 2.356 288 L HA 0.575 4.914 4.340 -0.002 0.000 0.277 288 L C -0.079 176.766 176.870 -0.042 0.000 0.996 288 L CA -0.616 54.126 54.840 -0.165 0.000 0.822 288 L CB 1.994 43.747 42.059 -0.511 0.000 1.256 288 L HN 0.784 nan 8.230 nan 0.000 0.413 289 K N 4.617 124.985 120.400 -0.053 0.000 2.265 289 K HA 0.136 4.455 4.320 -0.002 0.000 0.242 289 K C 0.125 176.778 176.600 0.089 0.000 1.137 289 K CA -0.497 55.816 56.287 0.043 0.000 1.082 289 K CB 0.347 32.899 32.500 0.087 0.000 1.731 289 K HN 0.427 nan 8.250 nan 0.000 0.392 290 K N 2.022 122.551 120.400 0.214 0.000 2.477 290 K HA -0.091 4.228 4.320 -0.002 0.000 0.275 290 K C 0.314 177.016 176.600 0.169 0.000 1.054 290 K CA 0.854 57.328 56.287 0.313 0.000 1.135 290 K CB 0.481 33.170 32.500 0.316 0.000 0.854 290 K HN 0.581 nan 8.250 nan 0.000 0.484 291 T N 0.806 115.444 114.554 0.140 0.000 2.999 291 T HA 0.236 4.585 4.350 -0.002 0.000 0.247 291 T C 0.813 175.564 174.700 0.086 0.000 1.012 291 T CA 0.074 62.231 62.100 0.095 0.000 1.048 291 T CB 0.635 69.545 68.868 0.070 0.000 1.020 291 T HN 0.551 nan 8.240 nan 0.000 0.478 292 G N 0.000 108.858 108.800 0.097 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 292 G CA 0.000 45.145 45.100 0.075 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925