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 1p59_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTKQQIRYC LDEMAKMFPD AHCELVHRNP FELLIAVVLS AQCTDALVNK DATA SEQUENCE VTKRLFEKYR TPHDYIAVPL EELEQDIRSI GLYRNKARNI QKLCAMLIDK DATA SEQUENCE YNGEVPRDRD ELMKLPGVGR KTANVVVSTA FGVPAIAVDT HVERVSKRLG DATA SEQUENCE FCRWDDSVLE VEKTLMKIIP KEEWSITHHR MIFFGRYHCK AQSPQCPSCP DATA SEQUENCE LLHLCREGKK RMRK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 L N 2.649 123.903 121.223 0.051 0.000 2.439 2 L HA 0.723 5.063 4.340 0.000 0.000 0.261 2 L C 1.485 178.351 176.870 -0.007 0.000 1.153 2 L CA -0.515 54.345 54.840 0.034 0.000 0.808 2 L CB 1.544 43.642 42.059 0.064 0.000 1.126 2 L HN 1.073 nan 8.230 nan 0.000 0.460 3 T N -1.824 112.724 114.554 -0.012 0.000 2.828 3 T HA 0.221 4.571 4.350 0.000 0.000 0.290 3 T C 1.108 175.776 174.700 -0.053 0.000 1.019 3 T CA -0.083 62.002 62.100 -0.024 0.000 1.031 3 T CB 1.155 70.014 68.868 -0.015 0.000 1.001 3 T HN 0.695 nan 8.240 nan 0.000 0.531 4 K N 0.649 121.016 120.400 -0.056 0.000 2.103 4 K HA -0.177 4.143 4.320 0.000 0.000 0.207 4 K C 2.308 178.869 176.600 -0.065 0.000 1.048 4 K CA 2.207 58.447 56.287 -0.079 0.000 0.930 4 K CB -1.452 31.016 32.500 -0.053 0.000 0.716 4 K HN 0.823 nan 8.250 nan 0.000 0.444 5 Q N 0.359 120.143 119.800 -0.027 0.000 2.124 5 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 5 Q C 2.370 178.392 176.000 0.037 0.000 0.977 5 Q CA 1.918 57.725 55.803 0.006 0.000 0.850 5 Q CB -0.051 28.694 28.738 0.010 0.000 0.901 5 Q HN 0.779 nan 8.270 nan 0.000 0.429 6 Q N -0.249 119.559 119.800 0.013 0.000 2.172 6 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 6 Q C 1.997 178.030 176.000 0.054 0.000 0.964 6 Q CA 0.855 56.691 55.803 0.056 0.000 0.855 6 Q CB 0.027 28.779 28.738 0.024 0.000 0.918 6 Q HN 0.455 nan 8.270 nan 0.000 0.444 7 I N 0.106 120.601 120.570 -0.126 0.000 2.353 7 I HA -0.214 3.957 4.170 0.000 0.000 0.248 7 I C 2.254 178.218 176.117 -0.254 0.000 1.119 7 I CA 0.871 61.911 61.300 -0.433 0.000 1.417 7 I CB -0.175 37.368 38.000 -0.762 0.000 1.078 7 I HN 0.122 nan 8.210 nan 0.000 0.421 8 R N -0.167 120.265 120.500 -0.114 0.000 2.075 8 R HA -0.197 4.144 4.340 0.000 0.000 0.232 8 R C 2.364 178.673 176.300 0.014 0.000 1.126 8 R CA 1.564 57.636 56.100 -0.047 0.000 0.963 8 R CB -0.487 29.805 30.300 -0.013 0.000 0.858 8 R HN 0.285 nan 8.270 nan 0.000 0.435 9 Y N 0.972 121.251 120.300 -0.034 0.000 2.049 9 Y HA -0.375 4.175 4.550 0.000 0.000 0.277 9 Y C 2.470 178.380 175.900 0.017 0.000 1.143 9 Y CA 1.550 59.654 58.100 0.008 0.000 1.115 9 Y CB -0.636 37.847 38.460 0.039 0.000 0.975 9 Y HN 0.049 nan 8.280 nan 0.000 0.487 10 C N 0.415 119.824 119.300 0.182 0.000 2.376 10 C HA -0.269 4.191 4.460 0.000 0.000 0.275 10 C C 2.831 177.810 174.990 -0.017 0.000 1.200 10 C CA 1.531 60.617 59.018 0.115 0.000 1.756 10 C CB -1.620 26.319 27.740 0.332 0.000 2.050 10 C HN 0.624 nan 8.230 nan 0.000 0.460 11 L N 0.901 122.136 121.223 0.021 0.000 2.012 11 L HA -0.138 4.202 4.340 0.000 0.000 0.210 11 L C 2.690 179.528 176.870 -0.053 0.000 1.073 11 L CA 2.354 57.196 54.840 0.003 0.000 0.748 11 L CB -1.470 40.595 42.059 0.010 0.000 0.891 11 L HN 0.562 nan 8.230 nan 0.000 0.431 12 D N -0.275 120.064 120.400 -0.100 0.000 2.149 12 D HA -0.264 4.376 4.640 0.000 0.000 0.198 12 D C 2.010 178.209 176.300 -0.169 0.000 0.990 12 D CA 1.556 55.477 54.000 -0.132 0.000 0.839 12 D CB -0.393 40.301 40.800 -0.176 0.000 0.948 12 D HN 0.404 nan 8.370 nan 0.000 0.460 13 E N -0.672 119.384 120.200 -0.241 0.000 2.106 13 E HA -0.038 4.313 4.350 0.000 0.000 0.192 13 E C 2.168 178.699 176.600 -0.116 0.000 0.984 13 E CA 0.834 57.108 56.400 -0.210 0.000 0.806 13 E CB -0.258 29.312 29.700 -0.216 0.000 0.750 13 E HN 0.654 nan 8.360 nan 0.000 0.458 14 M N -0.810 118.733 119.600 -0.095 0.000 2.319 14 M HA -0.016 4.464 4.480 0.000 0.000 0.265 14 M C 1.981 178.341 176.300 0.101 0.000 1.068 14 M CA 1.205 56.527 55.300 0.038 0.000 1.118 14 M CB 0.020 32.622 32.600 0.004 0.000 1.395 14 M HN 0.130 nan 8.290 nan 0.000 0.435 15 A N 0.300 123.134 122.820 0.024 0.000 2.209 15 A HA -0.065 4.255 4.320 0.000 0.000 0.212 15 A C 1.957 179.531 177.584 -0.016 0.000 1.158 15 A CA 1.072 53.125 52.037 0.026 0.000 0.742 15 A CB -0.326 18.675 19.000 0.002 0.000 0.790 15 A HN 0.443 nan 8.150 nan 0.000 0.472 16 K N -1.279 119.083 120.400 -0.064 0.000 2.276 16 K HA 0.262 4.582 4.320 0.000 0.000 0.198 16 K C 1.693 178.194 176.600 -0.165 0.000 1.052 16 K CA 0.613 56.844 56.287 -0.094 0.000 0.984 16 K CB -0.008 32.433 32.500 -0.098 0.000 0.836 16 K HN 0.413 nan 8.250 nan 0.000 0.490 17 M N -0.088 119.341 119.600 -0.285 0.000 2.288 17 M HA 0.042 4.522 4.480 0.000 0.000 0.266 17 M C -0.158 175.635 176.300 -0.845 0.000 1.072 17 M CA 1.287 56.199 55.300 -0.648 0.000 1.132 17 M CB 0.397 32.406 32.600 -0.984 0.000 1.386 17 M HN -0.051 nan 8.290 nan 0.000 0.432 18 F N -0.207 119.785 119.950 0.069 0.000 2.584 18 F HA 0.317 4.845 4.527 0.001 0.000 0.328 18 F C -1.747 174.027 175.800 -0.043 0.000 1.407 18 F CA -2.511 55.514 58.000 0.041 0.000 1.145 18 F CB -0.279 38.780 39.000 0.099 0.000 1.440 18 F HN -0.099 nan 8.300 nan 0.000 0.580 19 P HA -0.119 nan 4.420 nan 0.000 0.216 19 P C 0.636 177.942 177.300 0.010 0.000 1.153 19 P CA 1.927 65.042 63.100 0.024 0.000 0.848 19 P CB 0.127 31.829 31.700 0.004 0.000 0.787 20 D N -0.265 120.146 120.400 0.018 0.000 3.071 20 D HA 0.516 5.156 4.640 0.000 0.000 0.259 20 D C 0.623 176.887 176.300 -0.061 0.000 1.331 20 D CA -0.282 53.719 54.000 0.002 0.000 0.861 20 D CB -0.420 nan 40.800 nan 0.000 1.059 20 D HN 0.356 nan 8.370 nan 0.000 0.486 21 A N 1.731 124.365 122.820 -0.311 0.000 2.388 21 A HA 0.658 4.978 4.320 0.000 0.000 0.257 21 A C 0.384 177.629 177.584 -0.565 0.000 1.095 21 A CA -0.151 51.222 52.037 -1.107 0.000 0.791 21 A CB 0.275 18.624 19.000 -1.084 0.000 1.029 21 A HN 0.788 nan 8.150 nan 0.000 0.489 22 H N -0.681 117.950 119.070 -0.732 0.000 2.928 22 H HA 0.400 4.956 4.556 0.000 0.000 0.285 22 H C -0.922 174.099 175.328 -0.512 0.000 1.438 22 H CA -0.738 54.997 56.048 -0.523 0.000 1.176 22 H CB 0.511 30.148 29.762 -0.208 0.000 1.864 22 H HN 0.758 nan 8.280 nan 0.000 0.567 23 C N 1.149 120.137 119.300 -0.520 0.000 2.585 23 C HA 0.166 4.626 4.460 0.000 0.000 0.406 23 C C 1.482 176.488 174.990 0.028 0.000 1.312 23 C CA -0.030 58.845 59.018 -0.238 0.000 1.924 23 C CB -0.867 26.864 27.740 -0.015 0.000 2.578 23 C HN 0.779 nan 8.230 nan 0.000 0.580 24 E N 3.398 123.598 120.200 -0.001 0.000 2.479 24 E HA 0.077 4.427 4.350 0.000 0.000 0.193 24 E C -0.124 176.545 176.600 0.116 0.000 1.049 24 E CA 0.054 56.493 56.400 0.066 0.000 0.870 24 E CB 0.162 29.845 29.700 -0.028 0.000 0.944 24 E HN 0.686 nan 8.360 nan 0.000 0.492 25 L N 2.439 123.738 121.223 0.126 0.000 2.433 25 L HA 0.071 4.411 4.340 0.000 0.000 0.275 25 L C 0.061 177.104 176.870 0.289 0.000 1.128 25 L CA -0.380 54.550 54.840 0.149 0.000 0.875 25 L CB 0.795 42.909 42.059 0.093 0.000 1.171 25 L HN -0.153 nan 8.230 nan 0.000 0.463 26 V N 4.932 124.978 119.914 0.220 0.000 2.446 26 V HA 0.144 4.264 4.120 0.000 0.000 0.276 26 V C 0.237 176.534 176.094 0.338 0.000 1.030 26 V CA -0.160 62.269 62.300 0.216 0.000 1.033 26 V CB -0.190 31.711 31.823 0.130 0.000 0.993 26 V HN 0.742 nan 8.190 nan 0.000 0.477 27 H N 4.491 123.641 119.070 0.134 0.000 3.008 27 H HA 0.590 5.146 4.556 0.001 0.000 0.354 27 H C -0.260 175.104 175.328 0.059 0.000 1.252 27 H CA -1.262 54.861 56.048 0.126 0.000 1.117 27 H CB 1.784 31.592 29.762 0.077 0.000 1.857 27 H HN 0.370 nan 8.280 nan 0.000 0.547 28 R N 0.160 120.690 120.500 0.050 0.000 2.394 28 R HA 0.120 4.461 4.340 0.000 0.000 0.220 28 R C -0.544 175.770 176.300 0.024 0.000 0.887 28 R CA 0.280 56.371 56.100 -0.016 0.000 1.034 28 R CB 0.380 30.688 30.300 0.012 0.000 1.179 28 R HN 0.763 nan 8.270 nan 0.000 0.561 29 N N -2.001 116.749 118.700 0.083 0.000 2.823 29 N HA 0.195 4.935 4.740 0.000 0.000 0.251 29 N C -2.753 172.807 175.510 0.083 0.000 1.392 29 N CA -1.589 51.512 53.050 0.085 0.000 0.864 29 N CB 1.256 39.793 38.487 0.083 0.000 1.481 29 N HN -0.411 nan 8.380 nan 0.000 0.508 30 P HA -0.128 nan 4.420 nan 0.000 0.217 30 P C 0.741 178.061 177.300 0.034 0.000 1.148 30 P CA 1.101 64.150 63.100 -0.085 0.000 0.834 30 P CB -0.009 31.611 31.700 -0.133 0.000 0.783 31 F N 0.743 120.664 119.950 -0.047 0.000 2.146 31 F HA -0.109 4.418 4.527 0.000 0.000 0.298 31 F C 1.966 177.693 175.800 -0.123 0.000 1.096 31 F CA 1.434 59.403 58.000 -0.052 0.000 1.275 31 F CB -0.705 38.285 39.000 -0.017 0.000 1.008 31 F HN -0.073 nan 8.300 nan 0.000 0.480 32 E N -0.150 119.863 120.200 -0.311 0.000 2.150 32 E HA -0.201 4.149 4.350 0.000 0.000 0.193 32 E C 2.112 178.590 176.600 -0.203 0.000 0.985 32 E CA 1.092 57.123 56.400 -0.616 0.000 0.814 32 E CB -0.345 28.970 29.700 -0.641 0.000 0.752 32 E HN 0.363 nan 8.360 nan 0.000 0.466 33 L N 1.065 122.199 121.223 -0.148 0.000 2.005 33 L HA -0.159 4.181 4.340 0.000 0.000 0.207 33 L C 2.217 178.989 176.870 -0.164 0.000 1.072 33 L CA 1.300 55.989 54.840 -0.251 0.000 0.744 33 L CB -0.601 41.172 42.059 -0.476 0.000 0.895 33 L HN 0.132 nan 8.230 nan 0.000 0.433 34 L N -0.309 120.818 121.223 -0.158 0.000 1.990 34 L HA -0.249 4.091 4.340 0.000 0.000 0.213 34 L C 2.400 179.186 176.870 -0.140 0.000 1.072 34 L CA 1.959 56.727 54.840 -0.120 0.000 0.755 34 L CB -0.875 41.143 42.059 -0.068 0.000 0.889 34 L HN 0.285 nan 8.230 nan 0.000 0.432 35 I N 0.072 120.504 120.570 -0.229 0.000 2.179 35 I HA -0.254 3.916 4.170 0.000 0.000 0.242 35 I C 2.755 178.865 176.117 -0.011 0.000 1.088 35 I CA 1.473 62.667 61.300 -0.177 0.000 1.357 35 I CB -2.119 35.761 38.000 -0.200 0.000 1.051 35 I HN 0.372 nan 8.210 nan 0.000 0.409 36 A N 0.993 123.878 122.820 0.108 0.000 1.873 36 A HA -0.204 4.116 4.320 0.000 0.000 0.218 36 A C 2.553 180.138 177.584 0.002 0.000 1.193 36 A CA 2.628 54.715 52.037 0.083 0.000 0.629 36 A CB -1.170 17.911 19.000 0.135 0.000 0.826 36 A HN 0.260 nan 8.150 nan 0.000 0.447 37 V N -0.371 119.529 119.914 -0.023 0.000 2.343 37 V HA -0.240 3.880 4.120 0.000 0.000 0.247 37 V C 2.554 178.633 176.094 -0.026 0.000 1.051 37 V CA 1.924 64.210 62.300 -0.023 0.000 1.036 37 V CB -0.960 30.846 31.823 -0.028 0.000 0.654 37 V HN 0.376 nan 8.190 nan 0.000 0.451 38 V N -0.115 119.775 119.914 -0.041 0.000 2.332 38 V HA -0.273 3.847 4.120 0.000 0.000 0.248 38 V C 2.274 178.346 176.094 -0.037 0.000 1.055 38 V CA 2.011 64.285 62.300 -0.044 0.000 1.038 38 V CB -0.587 31.195 31.823 -0.069 0.000 0.651 38 V HN 0.469 nan 8.190 nan 0.000 0.450 39 L N 0.661 121.862 121.223 -0.036 0.000 2.376 39 L HA -0.101 4.239 4.340 0.000 0.000 0.219 39 L C 2.660 179.517 176.870 -0.021 0.000 1.133 39 L CA 1.351 56.174 54.840 -0.029 0.000 0.816 39 L CB -0.568 41.468 42.059 -0.038 0.000 0.933 39 L HN 0.562 nan 8.230 nan 0.000 0.449 40 S N 0.703 116.391 115.700 -0.020 0.000 2.383 40 S HA -0.049 4.421 4.470 0.000 0.000 0.227 40 S C 1.382 175.973 174.600 -0.016 0.000 1.026 40 S CA 0.308 58.499 58.200 -0.015 0.000 0.981 40 S CB -0.427 62.769 63.200 -0.007 0.000 0.818 40 S HN 0.267 nan 8.310 nan 0.000 0.472 41 A N 2.080 124.889 122.820 -0.017 0.000 2.592 41 A HA 0.105 4.425 4.320 0.000 0.000 0.250 41 A C 0.738 178.309 177.584 -0.021 0.000 1.017 41 A CA 0.569 52.594 52.037 -0.020 0.000 0.794 41 A CB -0.541 18.446 19.000 -0.021 0.000 0.917 41 A HN 0.591 nan 8.150 nan 0.000 0.515 42 Q N -1.487 118.296 119.800 -0.028 0.000 2.453 42 Q HA -0.200 4.140 4.340 0.000 0.000 0.294 42 Q C -0.341 175.644 176.000 -0.024 0.000 1.295 42 Q CA 1.375 57.159 55.803 -0.030 0.000 0.853 42 Q CB -2.247 26.477 28.738 -0.024 0.000 1.193 42 Q HN 1.306 nan 8.270 nan 0.000 0.461 43 C N -0.408 118.876 119.300 -0.026 0.000 3.171 43 C HA 0.582 5.042 4.460 0.000 0.000 0.336 43 C C 0.433 175.408 174.990 -0.025 0.000 1.198 43 C CA 0.296 59.300 59.018 -0.022 0.000 1.319 43 C CB 1.747 29.477 27.740 -0.016 0.000 1.682 43 C HN 0.602 nan 8.230 nan 0.000 0.497 44 T N 1.557 116.094 114.554 -0.028 0.000 2.918 44 T HA 0.220 4.570 4.350 0.000 0.000 0.302 44 T C 0.753 175.435 174.700 -0.030 0.000 1.045 44 T CA 0.209 62.290 62.100 -0.031 0.000 1.114 44 T CB 0.817 69.662 68.868 -0.038 0.000 0.965 44 T HN 0.680 nan 8.240 nan 0.000 0.540 45 D N 1.913 122.294 120.400 -0.032 0.000 2.097 45 D HA -0.042 4.598 4.640 0.000 0.000 0.195 45 D C 2.408 178.694 176.300 -0.022 0.000 0.989 45 D CA 1.704 55.690 54.000 -0.023 0.000 0.827 45 D CB -0.860 39.924 40.800 -0.027 0.000 0.966 45 D HN 0.781 nan 8.370 nan 0.000 0.456 46 A N 0.996 123.798 122.820 -0.030 0.000 1.884 46 A HA -0.223 4.097 4.320 0.000 0.000 0.219 46 A C 2.159 179.729 177.584 -0.024 0.000 1.197 46 A CA 1.670 53.695 52.037 -0.020 0.000 0.637 46 A CB -0.952 18.034 19.000 -0.023 0.000 0.827 46 A HN 0.287 nan 8.150 nan 0.000 0.450 47 L N -0.039 121.167 121.223 -0.029 0.000 2.046 47 L HA -0.107 4.234 4.340 0.000 0.000 0.208 47 L C 2.414 179.257 176.870 -0.045 0.000 1.077 47 L CA 2.047 56.867 54.840 -0.034 0.000 0.747 47 L CB -0.719 41.321 42.059 -0.032 0.000 0.896 47 L HN 0.170 nan 8.230 nan 0.000 0.432 48 V N 0.640 120.527 119.914 -0.045 0.000 2.287 48 V HA -0.338 3.782 4.120 0.000 0.000 0.248 48 V C 2.446 178.487 176.094 -0.089 0.000 1.053 48 V CA 2.062 64.323 62.300 -0.065 0.000 1.027 48 V CB -1.027 30.768 31.823 -0.047 0.000 0.646 48 V HN 0.541 nan 8.190 nan 0.000 0.447 49 N N 0.150 118.818 118.700 -0.053 0.000 2.104 49 N HA -0.189 4.551 4.740 0.000 0.000 0.190 49 N C 1.953 177.425 175.510 -0.063 0.000 1.024 49 N CA 1.765 54.787 53.050 -0.047 0.000 0.853 49 N CB -0.481 38.006 38.487 0.000 0.000 1.008 49 N HN 0.440 nan 8.380 nan 0.000 0.424 50 K N 1.066 121.436 120.400 -0.050 0.000 2.032 50 K HA -0.060 4.260 4.320 0.000 0.000 0.209 50 K C 2.216 178.776 176.600 -0.067 0.000 1.048 50 K CA 1.114 57.373 56.287 -0.046 0.000 0.927 50 K CB -0.832 31.646 32.500 -0.037 0.000 0.712 50 K HN 0.122 nan 8.250 nan 0.000 0.441 51 V N 1.017 120.878 119.914 -0.088 0.000 2.323 51 V HA -0.179 3.941 4.120 0.000 0.000 0.244 51 V C 2.843 178.835 176.094 -0.169 0.000 1.041 51 V CA 2.433 64.671 62.300 -0.103 0.000 1.025 51 V CB -1.063 30.705 31.823 -0.093 0.000 0.656 51 V HN 0.862 nan 8.190 nan 0.000 0.451 52 T N -1.407 112.965 114.554 -0.303 0.000 2.897 52 T HA -0.253 4.097 4.350 0.000 0.000 0.271 52 T C 1.901 176.377 174.700 -0.374 0.000 1.084 52 T CA 1.838 63.555 62.100 -0.638 0.000 1.123 52 T CB -0.473 67.690 68.868 -1.174 0.000 0.865 52 T HN 0.332 nan 8.240 nan 0.000 0.496 53 K N 2.098 122.398 120.400 -0.167 0.000 2.059 53 K HA -0.213 4.108 4.320 0.000 0.000 0.212 53 K C 2.626 179.222 176.600 -0.006 0.000 1.050 53 K CA 1.954 58.215 56.287 -0.044 0.000 0.927 53 K CB -0.580 31.904 32.500 -0.026 0.000 0.714 53 K HN 0.930 nan 8.250 nan 0.000 0.447 54 R N -0.484 120.001 120.500 -0.024 0.000 2.090 54 R HA 0.174 4.514 4.340 0.000 0.000 0.219 54 R C 2.651 178.976 176.300 0.041 0.000 1.100 54 R CA 1.079 57.184 56.100 0.008 0.000 0.991 54 R CB -0.912 29.387 30.300 -0.003 0.000 0.893 54 R HN 0.263 nan 8.270 nan 0.000 0.443 55 L N 0.898 122.134 121.223 0.021 0.000 2.021 55 L HA -0.135 4.205 4.340 0.000 0.000 0.215 55 L C 1.616 178.685 176.870 0.333 0.000 1.074 55 L CA 1.730 56.655 54.840 0.141 0.000 0.760 55 L CB -0.368 41.704 42.059 0.022 0.000 0.889 55 L HN 0.120 nan 8.230 nan 0.000 0.433 56 F N -0.405 119.628 119.950 0.138 0.000 2.771 56 F HA 0.011 4.538 4.527 0.000 0.000 0.299 56 F C 2.247 178.099 175.800 0.087 0.000 1.177 56 F CA 0.293 58.373 58.000 0.134 0.000 1.450 56 F CB -0.659 38.408 39.000 0.112 0.000 1.114 56 F HN 0.249 nan 8.300 nan 0.000 0.587 57 E N -0.247 120.085 120.200 0.221 0.000 2.251 57 E HA -0.040 4.311 4.350 0.000 0.000 0.194 57 E C 2.161 178.773 176.600 0.020 0.000 0.964 57 E CA 0.319 56.781 56.400 0.105 0.000 0.868 57 E CB -0.004 29.734 29.700 0.063 0.000 0.828 57 E HN 0.317 nan 8.360 nan 0.000 0.481 58 K N -0.387 119.988 120.400 -0.041 0.000 2.116 58 K HA -0.033 4.287 4.320 0.000 0.000 0.203 58 K C -0.182 176.173 176.600 -0.409 0.000 1.052 58 K CA 0.677 56.799 56.287 -0.276 0.000 0.952 58 K CB 0.259 32.498 32.500 -0.436 0.000 0.729 58 K HN -0.064 nan 8.250 nan 0.000 0.446 59 Y N -0.124 120.139 120.300 -0.062 0.000 2.341 59 Y HA 0.367 4.917 4.550 0.000 0.000 0.338 59 Y C 0.549 176.443 175.900 -0.009 0.000 0.965 59 Y CA -0.834 57.133 58.100 -0.223 0.000 1.108 59 Y CB 1.985 39.943 38.460 -0.837 0.000 1.180 59 Y HN -0.130 nan 8.280 nan 0.000 0.458 60 R N 0.122 120.745 120.500 0.204 0.000 2.544 60 R HA 0.161 4.501 4.340 0.000 0.000 0.303 60 R C -0.261 176.266 176.300 0.379 0.000 0.939 60 R CA 0.296 56.544 56.100 0.247 0.000 1.102 60 R CB 1.108 31.491 30.300 0.137 0.000 1.440 60 R HN 0.745 nan 8.270 nan 0.000 0.532 61 T N -2.984 111.807 114.554 0.395 0.000 2.864 61 T HA 0.318 4.668 4.350 0.000 0.000 0.299 61 T C -2.417 172.474 174.700 0.319 0.000 1.166 61 T CA -1.864 60.366 62.100 0.217 0.000 1.007 61 T CB 2.668 71.634 68.868 0.163 0.000 1.219 61 T HN -0.304 nan 8.240 nan 0.000 0.506 62 P HA -0.123 nan 4.420 nan 0.000 0.218 62 P C 0.890 178.258 177.300 0.112 0.000 1.148 62 P CA 1.478 64.618 63.100 0.066 0.000 0.822 62 P CB -0.193 31.323 31.700 -0.306 0.000 0.784 63 H N -0.137 118.996 119.070 0.105 0.000 2.457 63 H HA -0.060 4.496 4.556 0.000 0.000 0.294 63 H C 1.730 177.148 175.328 0.150 0.000 1.064 63 H CA 1.430 57.542 56.048 0.107 0.000 1.330 63 H CB -0.776 29.018 29.762 0.053 0.000 1.395 63 H HN 0.171 nan 8.280 nan 0.000 0.541 64 D N -0.083 120.495 120.400 0.298 0.000 2.144 64 D HA -0.141 4.500 4.640 0.000 0.000 0.200 64 D C 1.545 178.035 176.300 0.317 0.000 0.978 64 D CA 1.014 55.161 54.000 0.245 0.000 0.833 64 D CB -0.331 40.579 40.800 0.182 0.000 0.961 64 D HN 0.415 nan 8.370 nan 0.000 0.470 65 Y N 1.276 121.763 120.300 0.311 0.000 2.163 65 Y HA -0.039 4.511 4.550 0.000 0.000 0.288 65 Y C 2.394 178.347 175.900 0.089 0.000 1.136 65 Y CA 0.672 58.818 58.100 0.077 0.000 1.147 65 Y CB -0.479 37.981 38.460 -0.000 0.000 0.987 65 Y HN -0.000 nan 8.280 nan 0.000 0.509 66 I N -2.489 118.236 120.570 0.258 0.000 3.444 66 I HA 0.147 4.317 4.170 0.000 0.000 0.287 66 I C 1.890 178.094 176.117 0.146 0.000 1.302 66 I CA 1.004 62.401 61.300 0.161 0.000 1.368 66 I CB -0.338 37.725 38.000 0.105 0.000 1.048 66 I HN 0.059 nan 8.210 nan 0.000 0.487 67 A N 1.556 124.481 122.820 0.174 0.000 2.072 67 A HA 0.211 4.532 4.320 0.000 0.000 0.216 67 A C 1.272 178.936 177.584 0.133 0.000 1.156 67 A CA 0.886 53.008 52.037 0.141 0.000 0.701 67 A CB -0.544 18.539 19.000 0.138 0.000 0.816 67 A HN 0.407 nan 8.150 nan 0.000 0.458 68 V N -3.433 116.585 119.914 0.174 0.000 2.837 68 V HA 0.587 4.707 4.120 0.000 0.000 0.310 68 V C -3.026 173.144 176.094 0.128 0.000 1.059 68 V CA -2.775 59.620 62.300 0.158 0.000 1.004 68 V CB 0.831 32.794 31.823 0.233 0.000 1.045 68 V HN 0.068 nan 8.190 nan 0.000 0.465 69 P HA 0.225 nan 4.420 nan 0.000 0.274 69 P C 0.631 177.986 177.300 0.092 0.000 1.231 69 P CA -0.467 62.683 63.100 0.084 0.000 0.790 69 P CB 0.748 32.489 31.700 0.069 0.000 0.951 70 L N 2.683 123.951 121.223 0.075 0.000 2.021 70 L HA -0.262 4.079 4.340 0.000 0.000 0.215 70 L C 1.934 178.857 176.870 0.088 0.000 1.074 70 L CA 2.145 57.029 54.840 0.073 0.000 0.760 70 L CB -1.307 40.783 42.059 0.050 0.000 0.889 70 L HN 0.345 nan 8.230 nan 0.000 0.433 71 E N -0.127 120.122 120.200 0.082 0.000 2.065 71 E HA -0.307 4.043 4.350 0.000 0.000 0.201 71 E C 2.162 178.826 176.600 0.106 0.000 1.016 71 E CA 1.878 58.332 56.400 0.091 0.000 0.818 71 E CB -0.299 29.444 29.700 0.072 0.000 0.749 71 E HN 0.669 nan 8.360 nan 0.000 0.453 72 E N -0.348 119.915 120.200 0.105 0.000 2.033 72 E HA -0.243 4.108 4.350 0.000 0.000 0.199 72 E C 2.067 178.760 176.600 0.155 0.000 1.011 72 E CA 1.413 57.885 56.400 0.121 0.000 0.815 72 E CB -0.283 29.496 29.700 0.131 0.000 0.755 72 E HN 0.204 nan 8.360 nan 0.000 0.451 73 L N 1.615 122.941 121.223 0.172 0.000 2.081 73 L HA -0.212 4.128 4.340 0.000 0.000 0.212 73 L C 1.864 178.820 176.870 0.143 0.000 1.080 73 L CA 1.922 56.857 54.840 0.158 0.000 0.754 73 L CB -0.480 41.635 42.059 0.093 0.000 0.893 73 L HN 0.215 nan 8.230 nan 0.000 0.433 74 E N -0.965 119.331 120.200 0.159 0.000 2.051 74 E HA -0.241 4.109 4.350 0.000 0.000 0.192 74 E C 2.070 178.757 176.600 0.146 0.000 0.991 74 E CA 1.349 57.898 56.400 0.249 0.000 0.799 74 E CB -0.162 29.720 29.700 0.304 0.000 0.748 74 E HN 0.578 nan 8.360 nan 0.000 0.449 75 Q N 0.704 120.554 119.800 0.085 0.000 2.167 75 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 75 Q C 1.583 177.582 176.000 -0.002 0.000 0.970 75 Q CA 0.962 56.764 55.803 -0.003 0.000 0.855 75 Q CB -0.214 28.537 28.738 0.021 0.000 0.911 75 Q HN 0.275 nan 8.270 nan 0.000 0.438 76 D N 0.567 121.009 120.400 0.071 0.000 2.178 76 D HA -0.085 4.555 4.640 0.000 0.000 0.201 76 D C 1.472 177.802 176.300 0.050 0.000 0.980 76 D CA 0.788 54.847 54.000 0.098 0.000 0.842 76 D CB 0.165 41.108 40.800 0.238 0.000 0.948 76 D HN 0.478 nan 8.370 nan 0.000 0.472 77 I N -2.336 118.253 120.570 0.033 0.000 3.569 77 I HA 0.326 4.496 4.170 0.000 0.000 0.334 77 I C 1.490 177.561 176.117 -0.078 0.000 1.570 77 I CA -0.538 60.765 61.300 0.005 0.000 1.082 77 I CB 0.538 38.570 38.000 0.054 0.000 1.323 77 I HN -0.271 nan 8.210 nan 0.000 0.489 78 R N 1.231 121.593 120.500 -0.230 0.000 2.096 78 R HA -0.098 4.242 4.340 0.000 0.000 0.235 78 R C 1.693 177.762 176.300 -0.386 0.000 1.127 78 R CA 2.016 57.764 56.100 -0.588 0.000 0.968 78 R CB -0.066 29.943 30.300 -0.485 0.000 0.861 78 R HN 0.484 nan 8.270 nan 0.000 0.440 79 S N 0.896 116.483 115.700 -0.189 0.000 2.399 79 S HA -0.081 4.389 4.470 0.000 0.000 0.231 79 S C 1.884 176.447 174.600 -0.062 0.000 1.022 79 S CA 1.024 59.158 58.200 -0.111 0.000 0.983 79 S CB -0.128 63.026 63.200 -0.077 0.000 0.803 79 S HN 0.274 nan 8.310 nan 0.000 0.480 80 I N 0.935 121.481 120.570 -0.040 0.000 2.163 80 I HA -0.044 4.126 4.170 0.000 0.000 0.243 80 I C 1.483 177.627 176.117 0.044 0.000 1.085 80 I CA 1.363 62.664 61.300 0.003 0.000 1.347 80 I CB -2.210 35.800 38.000 0.016 0.000 1.044 80 I HN 0.425 nan 8.210 nan 0.000 0.408 81 G N 0.495 109.368 108.800 0.122 0.000 2.907 81 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 81 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 81 G C 0.195 175.190 174.900 0.158 0.000 1.115 81 G CA -0.335 44.869 45.100 0.173 0.000 0.760 81 G HN 0.316 nan 8.290 nan 0.000 0.620 82 L N 0.061 121.361 121.223 0.129 0.000 4.140 82 L HA -0.329 4.011 4.340 0.000 0.000 0.406 82 L C 1.850 178.721 176.870 0.001 0.000 1.175 82 L CA 1.544 56.385 54.840 0.001 0.000 0.939 82 L CB -2.251 39.809 42.059 0.002 0.000 2.105 82 L HN 1.527 nan 8.230 nan 0.000 0.803 83 Y N -1.288 119.005 120.300 -0.013 0.000 2.497 83 Y HA 0.018 4.569 4.550 0.001 0.000 0.292 83 Y C 2.307 178.202 175.900 -0.007 0.000 1.137 83 Y CA 1.015 59.109 58.100 -0.011 0.000 1.285 83 Y CB -0.506 37.951 38.460 -0.004 0.000 0.991 83 Y HN 0.153 nan 8.280 nan 0.000 0.556 84 R N 0.736 120.930 120.500 -0.509 0.000 2.055 84 R HA -0.100 4.240 4.340 0.000 0.000 0.228 84 R C 1.898 178.113 176.300 -0.142 0.000 1.143 84 R CA 1.398 57.299 56.100 -0.332 0.000 0.945 84 R CB -0.428 29.642 30.300 -0.382 0.000 0.841 84 R HN 0.368 nan 8.270 nan 0.000 0.429 85 N N 1.122 119.745 118.700 -0.129 0.000 2.120 85 N HA -0.147 4.593 4.740 0.000 0.000 0.188 85 N C 1.598 177.078 175.510 -0.049 0.000 1.024 85 N CA 1.278 54.284 53.050 -0.073 0.000 0.852 85 N CB -0.100 38.348 38.487 -0.065 0.000 1.003 85 N HN 0.235 nan 8.380 nan 0.000 0.424 86 K N 0.913 121.290 120.400 -0.039 0.000 2.026 86 K HA -0.003 4.317 4.320 0.000 0.000 0.208 86 K C 2.131 178.717 176.600 -0.024 0.000 1.048 86 K CA 1.268 57.540 56.287 -0.024 0.000 0.929 86 K CB -0.129 32.371 32.500 0.000 0.000 0.713 86 K HN 0.118 nan 8.250 nan 0.000 0.439 87 A N 1.516 124.337 122.820 0.001 0.000 1.933 87 A HA -0.206 4.114 4.320 0.000 0.000 0.218 87 A C 2.405 179.986 177.584 -0.004 0.000 1.175 87 A CA 2.168 54.212 52.037 0.013 0.000 0.628 87 A CB -0.835 18.201 19.000 0.059 0.000 0.814 87 A HN 0.380 nan 8.150 nan 0.000 0.444 88 R N 0.223 120.715 120.500 -0.014 0.000 2.073 88 R HA -0.120 4.221 4.340 0.000 0.000 0.229 88 R C 1.914 178.203 176.300 -0.018 0.000 1.120 88 R CA 1.715 57.808 56.100 -0.012 0.000 0.967 88 R CB -1.862 28.427 30.300 -0.019 0.000 0.862 88 R HN 0.842 nan 8.270 nan 0.000 0.436 89 N N 0.146 118.828 118.700 -0.029 0.000 2.025 89 N HA -0.095 4.645 4.740 0.000 0.000 0.194 89 N C 1.941 177.422 175.510 -0.048 0.000 1.044 89 N CA 1.631 54.662 53.050 -0.032 0.000 0.851 89 N CB -0.275 38.190 38.487 -0.037 0.000 1.036 89 N HN 0.384 nan 8.380 nan 0.000 0.422 90 I N 1.613 122.134 120.570 -0.083 0.000 2.087 90 I HA -0.367 3.804 4.170 0.000 0.000 0.240 90 I C 2.479 178.534 176.117 -0.103 0.000 1.054 90 I CA 1.481 62.687 61.300 -0.157 0.000 1.311 90 I CB -0.440 37.397 38.000 -0.271 0.000 1.024 90 I HN 0.264 nan 8.210 nan 0.000 0.402 91 Q N 0.161 119.936 119.800 -0.042 0.000 2.077 91 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 91 Q C 2.437 178.447 176.000 0.017 0.000 0.989 91 Q CA 2.228 58.042 55.803 0.019 0.000 0.853 91 Q CB -0.363 28.400 28.738 0.042 0.000 0.907 91 Q HN 0.350 nan 8.270 nan 0.000 0.418 92 K N 1.320 121.723 120.400 0.006 0.000 2.097 92 K HA -0.088 4.232 4.320 0.000 0.000 0.205 92 K C 1.984 178.595 176.600 0.019 0.000 1.050 92 K CA 0.895 57.189 56.287 0.012 0.000 0.938 92 K CB -0.734 31.770 32.500 0.007 0.000 0.718 92 K HN 0.455 nan 8.250 nan 0.000 0.442 93 L N 0.076 121.305 121.223 0.010 0.000 2.012 93 L HA -0.175 4.165 4.340 0.000 0.000 0.210 93 L C 2.523 179.428 176.870 0.059 0.000 1.073 93 L CA 2.413 57.271 54.840 0.030 0.000 0.748 93 L CB -0.647 41.410 42.059 -0.003 0.000 0.891 93 L HN 0.408 nan 8.230 nan 0.000 0.431 94 C N 0.225 119.553 119.300 0.047 0.000 2.425 94 C HA -0.088 4.373 4.460 0.000 0.000 0.277 94 C C 3.134 178.129 174.990 0.009 0.000 1.280 94 C CA 0.623 59.682 59.018 0.068 0.000 1.744 94 C CB -1.416 26.391 27.740 0.112 0.000 1.989 94 C HN 0.756 nan 8.230 nan 0.000 0.491 95 A N 0.359 123.185 122.820 0.010 0.000 1.908 95 A HA -0.201 4.119 4.320 0.000 0.000 0.218 95 A C 2.178 179.758 177.584 -0.006 0.000 1.181 95 A CA 1.903 53.934 52.037 -0.011 0.000 0.627 95 A CB -0.539 18.462 19.000 0.003 0.000 0.818 95 A HN 0.612 nan 8.150 nan 0.000 0.445 96 M N -0.614 119.004 119.600 0.030 0.000 2.086 96 M HA -0.099 4.381 4.480 0.000 0.000 0.261 96 M C 2.185 178.541 176.300 0.092 0.000 1.067 96 M CA 1.319 56.647 55.300 0.047 0.000 1.116 96 M CB -0.706 31.964 32.600 0.117 0.000 1.348 96 M HN 0.377 nan 8.290 nan 0.000 0.407 97 L N 0.271 121.591 121.223 0.162 0.000 2.021 97 L HA -0.279 4.062 4.340 0.000 0.000 0.215 97 L C 2.430 179.345 176.870 0.075 0.000 1.074 97 L CA 1.555 56.514 54.840 0.199 0.000 0.760 97 L CB -0.800 41.312 42.059 0.090 0.000 0.889 97 L HN 0.335 nan 8.230 nan 0.000 0.433 98 I N -0.238 120.319 120.570 -0.023 0.000 2.163 98 I HA -0.298 3.872 4.170 0.000 0.000 0.240 98 I C 2.254 178.347 176.117 -0.041 0.000 1.081 98 I CA 1.806 63.074 61.300 -0.055 0.000 1.353 98 I CB -0.320 37.605 38.000 -0.126 0.000 1.054 98 I HN 0.299 nan 8.210 nan 0.000 0.407 99 D N 0.440 120.806 120.400 -0.056 0.000 2.117 99 D HA -0.150 4.491 4.640 0.000 0.000 0.198 99 D C 2.061 178.277 176.300 -0.140 0.000 0.982 99 D CA 1.173 55.127 54.000 -0.076 0.000 0.828 99 D CB 0.293 41.053 40.800 -0.066 0.000 0.967 99 D HN -0.086 nan 8.370 nan 0.000 0.464 100 K N -1.553 118.695 120.400 -0.254 0.000 2.412 100 K HA 0.151 4.472 4.320 0.000 0.000 0.202 100 K C -0.167 176.040 176.600 -0.654 0.000 1.102 100 K CA -0.057 55.932 56.287 -0.496 0.000 1.027 100 K CB 0.234 32.294 32.500 -0.734 0.000 0.931 100 K HN 0.313 nan 8.250 nan 0.000 0.557 101 Y N 0.945 121.241 120.300 -0.007 0.000 2.699 101 Y HA 0.359 4.910 4.550 0.001 0.000 0.282 101 Y C 0.523 176.419 175.900 -0.007 0.000 1.058 101 Y CA -1.809 56.288 58.100 -0.006 0.000 1.194 101 Y CB -0.450 38.011 38.460 0.003 0.000 1.193 101 Y HN 0.135 nan 8.280 nan 0.000 0.562 102 N N 1.474 120.215 118.700 0.067 0.000 2.701 102 N HA -0.251 4.490 4.740 0.000 0.000 0.250 102 N C 1.333 176.880 175.510 0.061 0.000 1.046 102 N CA 1.436 54.517 53.050 0.052 0.000 0.733 102 N CB -0.924 37.593 38.487 0.050 0.000 0.973 102 N HN 0.838 nan 8.380 nan 0.000 0.541 103 G N -1.973 106.862 108.800 0.057 0.000 2.196 103 G HA2 -0.361 3.599 3.960 0.000 0.000 0.268 103 G HA3 -0.361 3.599 3.960 0.000 0.000 0.268 103 G C 0.161 175.065 174.900 0.006 0.000 0.975 103 G CA 1.046 46.164 45.100 0.030 0.000 0.648 103 G HN 0.671 nan 8.290 nan 0.000 0.538 104 E N -1.298 118.934 120.200 0.055 0.000 2.446 104 E HA 0.633 4.984 4.350 0.000 0.000 0.251 104 E C -0.162 176.491 176.600 0.087 0.000 1.087 104 E CA -0.912 55.522 56.400 0.056 0.000 0.937 104 E CB 1.736 31.479 29.700 0.071 0.000 1.254 104 E HN 0.068 nan 8.360 nan 0.000 0.479 105 V N 3.284 123.277 119.914 0.132 0.000 2.383 105 V HA 0.228 4.349 4.120 0.000 0.000 0.275 105 V C -2.022 174.109 176.094 0.061 0.000 1.036 105 V CA -1.577 60.815 62.300 0.154 0.000 0.889 105 V CB 0.857 32.862 31.823 0.302 0.000 0.985 105 V HN 0.557 nan 8.190 nan 0.000 0.459 106 P HA 0.201 nan 4.420 nan 0.000 0.268 106 P C -0.108 177.038 177.300 -0.255 0.000 1.205 106 P CA -0.238 62.684 63.100 -0.297 0.000 0.771 106 P CB 0.896 32.178 31.700 -0.696 0.000 0.858 107 R N 0.615 120.852 120.500 -0.439 0.000 2.359 107 R HA 0.125 4.465 4.340 0.000 0.000 0.231 107 R C 0.009 176.169 176.300 -0.233 0.000 0.913 107 R CA -0.040 55.679 56.100 -0.635 0.000 1.075 107 R CB 0.060 29.777 30.300 -0.971 0.000 1.087 107 R HN 0.513 nan 8.270 nan 0.000 0.515 108 D N 0.634 120.943 120.400 -0.151 0.000 2.329 108 D HA 0.074 4.715 4.640 0.000 0.000 0.232 108 D C 1.189 177.470 176.300 -0.032 0.000 1.088 108 D CA -0.451 53.508 54.000 -0.069 0.000 0.835 108 D CB 0.970 41.739 40.800 -0.053 0.000 1.078 108 D HN -0.263 nan 8.370 nan 0.000 0.495 109 R N 3.075 123.581 120.500 0.010 0.000 2.112 109 R HA -0.193 4.147 4.340 0.000 0.000 0.242 109 R C 0.479 176.786 176.300 0.011 0.000 1.137 109 R CA 1.833 57.949 56.100 0.027 0.000 0.944 109 R CB -0.329 29.998 30.300 0.045 0.000 0.857 109 R HN 0.596 nan 8.270 nan 0.000 0.435 110 D N 0.307 120.714 120.400 0.012 0.000 2.144 110 D HA -0.123 4.517 4.640 0.000 0.000 0.199 110 D C 1.944 178.252 176.300 0.014 0.000 0.984 110 D CA 0.874 54.883 54.000 0.015 0.000 0.834 110 D CB -0.127 40.686 40.800 0.021 0.000 0.955 110 D HN 0.244 nan 8.370 nan 0.000 0.465 111 E N 0.324 120.523 120.200 -0.002 0.000 2.051 111 E HA -0.112 4.238 4.350 0.000 0.000 0.192 111 E C 2.459 179.020 176.600 -0.066 0.000 0.991 111 E CA 0.334 56.728 56.400 -0.010 0.000 0.799 111 E CB -0.396 29.253 29.700 -0.085 0.000 0.748 111 E HN 0.354 nan 8.360 nan 0.000 0.449 112 L N 0.176 121.346 121.223 -0.089 0.000 2.043 112 L HA -0.189 4.151 4.340 0.000 0.000 0.212 112 L C 2.636 179.495 176.870 -0.018 0.000 1.075 112 L CA 1.164 55.962 54.840 -0.070 0.000 0.752 112 L CB -0.438 41.607 42.059 -0.024 0.000 0.891 112 L HN 0.145 nan 8.230 nan 0.000 0.432 113 M N -0.772 118.828 119.600 -0.001 0.000 2.446 113 M HA -0.201 4.279 4.480 0.000 0.000 0.263 113 M C 1.970 178.285 176.300 0.024 0.000 1.066 113 M CA 1.418 56.724 55.300 0.010 0.000 1.087 113 M CB -0.284 32.322 32.600 0.010 0.000 1.406 113 M HN 0.153 nan 8.290 nan 0.000 0.459 114 K N 0.466 120.893 120.400 0.044 0.000 2.288 114 K HA 0.055 4.375 4.320 0.000 0.000 0.201 114 K C 0.386 177.028 176.600 0.070 0.000 1.048 114 K CA 0.459 56.789 56.287 0.071 0.000 0.956 114 K CB -0.126 32.452 32.500 0.130 0.000 0.746 114 K HN 0.351 nan 8.250 nan 0.000 0.461 115 L N 2.966 124.224 121.223 0.058 0.000 2.410 115 L HA 0.129 4.469 4.340 0.000 0.000 0.273 115 L C -2.287 174.596 176.870 0.022 0.000 1.152 115 L CA -2.164 52.706 54.840 0.050 0.000 0.855 115 L CB 0.140 42.220 42.059 0.034 0.000 1.129 115 L HN -0.215 nan 8.230 nan 0.000 0.463 116 P HA 0.045 nan 4.420 nan 0.000 0.263 116 P C 0.778 178.072 177.300 -0.011 0.000 1.195 116 P CA 0.625 63.726 63.100 0.002 0.000 0.762 116 P CB 0.827 32.527 31.700 -0.000 0.000 0.799 117 G N 1.671 110.463 108.800 -0.014 0.000 2.195 117 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 117 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 117 G C -0.034 174.854 174.900 -0.020 0.000 0.984 117 G CA -0.183 44.904 45.100 -0.022 0.000 0.633 117 G HN 0.523 nan 8.290 nan 0.000 0.525 118 V N 1.742 121.648 119.914 -0.013 0.000 2.311 118 V HA 0.713 4.833 4.120 0.000 0.000 0.275 118 V C 1.049 177.139 176.094 -0.007 0.000 1.022 118 V CA 0.080 62.374 62.300 -0.011 0.000 0.830 118 V CB 0.898 32.716 31.823 -0.007 0.000 1.012 118 V HN 0.681 nan 8.190 nan 0.000 0.452 119 G N 3.328 112.122 108.800 -0.010 0.000 2.568 119 G HA2 0.398 4.359 3.960 0.000 0.000 0.293 119 G HA3 0.398 4.359 3.960 0.000 0.000 0.293 119 G C 0.658 175.552 174.900 -0.009 0.000 1.347 119 G CA -0.504 44.590 45.100 -0.010 0.000 1.039 119 G HN 0.624 nan 8.290 nan 0.000 0.523 120 R N -0.448 120.044 120.500 -0.013 0.000 2.083 120 R HA -0.098 4.242 4.340 0.000 0.000 0.237 120 R C 2.438 178.727 176.300 -0.018 0.000 1.137 120 R CA 1.850 57.942 56.100 -0.014 0.000 0.951 120 R CB -0.191 30.095 30.300 -0.023 0.000 0.851 120 R HN 0.432 nan 8.270 nan 0.000 0.434 121 K N 0.027 120.410 120.400 -0.028 0.000 2.020 121 K HA -0.152 4.169 4.320 0.000 0.000 0.212 121 K C 1.764 178.359 176.600 -0.007 0.000 1.050 121 K CA 2.409 58.676 56.287 -0.034 0.000 0.929 121 K CB -0.594 31.881 32.500 -0.041 0.000 0.714 121 K HN 0.265 nan 8.250 nan 0.000 0.443 122 T N 1.105 115.656 114.554 -0.004 0.000 2.746 122 T HA -0.099 4.252 4.350 0.000 0.000 0.267 122 T C 1.921 176.629 174.700 0.013 0.000 1.039 122 T CA 1.624 63.726 62.100 0.004 0.000 1.142 122 T CB -0.338 68.526 68.868 -0.007 0.000 0.866 122 T HN 0.447 nan 8.240 nan 0.000 0.444 123 A N 2.121 124.949 122.820 0.013 0.000 1.933 123 A HA -0.148 4.173 4.320 0.000 0.000 0.218 123 A C 2.246 179.859 177.584 0.048 0.000 1.175 123 A CA 1.494 53.547 52.037 0.026 0.000 0.628 123 A CB -0.556 18.456 19.000 0.018 0.000 0.814 123 A HN 0.367 nan 8.150 nan 0.000 0.444 124 N N 0.028 118.753 118.700 0.041 0.000 2.142 124 N HA -0.091 4.649 4.740 0.000 0.000 0.186 124 N C 1.669 177.237 175.510 0.098 0.000 1.023 124 N CA 1.425 54.513 53.050 0.063 0.000 0.852 124 N CB -0.557 37.944 38.487 0.024 0.000 0.998 124 N HN 0.234 nan 8.380 nan 0.000 0.424 125 V N 0.754 120.726 119.914 0.098 0.000 2.332 125 V HA -0.184 3.936 4.120 0.000 0.000 0.248 125 V C 2.352 178.486 176.094 0.066 0.000 1.055 125 V CA 1.220 63.599 62.300 0.132 0.000 1.038 125 V CB -0.463 31.429 31.823 0.114 0.000 0.651 125 V HN 0.065 nan 8.190 nan 0.000 0.450 126 V N 0.613 120.546 119.914 0.033 0.000 2.261 126 V HA -0.214 3.906 4.120 0.000 0.000 0.246 126 V C 2.567 178.681 176.094 0.035 0.000 1.047 126 V CA 2.144 64.435 62.300 -0.014 0.000 1.015 126 V CB -0.781 31.049 31.823 0.011 0.000 0.642 126 V HN 0.548 nan 8.190 nan 0.000 0.446 127 V N -1.061 118.950 119.914 0.161 0.000 2.287 127 V HA -0.246 3.875 4.120 0.000 0.000 0.248 127 V C 2.500 178.716 176.094 0.203 0.000 1.053 127 V CA 2.618 65.089 62.300 0.287 0.000 1.027 127 V CB -1.237 30.713 31.823 0.212 0.000 0.646 127 V HN 0.529 nan 8.190 nan 0.000 0.447 128 S N 0.236 116.020 115.700 0.139 0.000 2.355 128 S HA -0.186 4.284 4.470 0.000 0.000 0.222 128 S C 2.014 176.667 174.600 0.088 0.000 1.031 128 S CA 2.311 60.582 58.200 0.118 0.000 0.993 128 S CB -0.764 62.508 63.200 0.120 0.000 0.859 128 S HN 0.763 nan 8.310 nan 0.000 0.453 129 T N 1.412 116.007 114.554 0.067 0.000 2.894 129 T HA 0.304 4.655 4.350 0.000 0.000 0.258 129 T C 2.076 176.780 174.700 0.006 0.000 1.043 129 T CA 1.073 63.221 62.100 0.079 0.000 1.141 129 T CB -0.478 68.441 68.868 0.084 0.000 0.873 129 T HN 0.507 nan 8.240 nan 0.000 0.449 130 A N 0.542 123.262 122.820 -0.166 0.000 1.911 130 A HA 0.262 4.583 4.320 0.000 0.000 0.212 130 A C 1.329 178.648 177.584 -0.441 0.000 1.189 130 A CA 0.755 52.551 52.037 -0.403 0.000 0.639 130 A CB -0.374 18.144 19.000 -0.803 0.000 0.839 130 A HN 0.464 nan 8.150 nan 0.000 0.449 131 F N -0.678 119.308 119.950 0.060 0.000 2.653 131 F HA 0.395 4.922 4.527 0.000 0.000 0.304 131 F C 1.763 177.587 175.800 0.041 0.000 1.092 131 F CA -0.224 57.803 58.000 0.045 0.000 1.279 131 F CB -0.093 38.926 39.000 0.032 0.000 1.044 131 F HN 0.316 nan 8.300 nan 0.000 0.564 132 G N 0.633 109.536 108.800 0.171 0.000 2.175 132 G HA2 -0.300 3.660 3.960 0.000 0.000 0.265 132 G HA3 -0.300 3.660 3.960 0.000 0.000 0.265 132 G C 0.233 175.197 174.900 0.106 0.000 0.979 132 G CA 0.363 45.534 45.100 0.118 0.000 0.663 132 G HN 0.180 nan 8.290 nan 0.000 0.533 133 V N 3.664 123.663 119.914 0.142 0.000 2.397 133 V HA 0.264 4.385 4.120 0.000 0.000 0.262 133 V C -1.039 175.125 176.094 0.117 0.000 1.047 133 V CA -1.111 61.256 62.300 0.111 0.000 1.003 133 V CB 0.793 32.694 31.823 0.129 0.000 1.037 133 V HN 0.267 nan 8.190 nan 0.000 0.480 134 P HA 0.168 nan 4.420 nan 0.000 0.261 134 P C -0.420 177.100 177.300 0.366 0.000 1.165 134 P CA 0.510 63.682 63.100 0.120 0.000 0.759 134 P CB 0.651 32.254 31.700 -0.162 0.000 0.772 135 A N 3.865 126.968 122.820 0.473 0.000 2.590 135 A HA 0.559 4.880 4.320 0.000 0.000 0.296 135 A C -1.178 176.540 177.584 0.222 0.000 1.050 135 A CA -0.661 51.613 52.037 0.395 0.000 0.697 135 A CB 0.775 19.907 19.000 0.219 0.000 1.277 135 A HN 0.378 nan 8.150 nan 0.000 0.411 136 I N 2.034 122.585 120.570 -0.031 0.000 2.371 136 I HA 0.494 4.665 4.170 0.000 0.000 0.282 136 I C 0.672 176.638 176.117 -0.252 0.000 1.031 136 I CA -0.407 60.800 61.300 -0.155 0.000 1.180 136 I CB 1.629 39.423 38.000 -0.343 0.000 1.336 136 I HN 0.787 nan 8.210 nan 0.000 0.467 137 A N 6.892 129.471 122.820 -0.403 0.000 2.347 137 A HA 0.501 4.821 4.320 0.000 0.000 0.287 137 A C -0.088 177.196 177.584 -0.500 0.000 1.199 137 A CA -0.304 51.506 52.037 -0.378 0.000 0.851 137 A CB 0.255 19.141 19.000 -0.190 0.000 1.118 137 A HN 0.487 nan 8.150 nan 0.000 0.525 138 V N 4.968 124.723 119.914 -0.266 0.000 2.353 138 V HA 0.295 4.415 4.120 0.000 0.000 0.264 138 V C -0.246 175.770 176.094 -0.129 0.000 1.049 138 V CA -0.315 61.866 62.300 -0.197 0.000 0.896 138 V CB 0.257 31.992 31.823 -0.146 0.000 1.025 138 V HN 1.038 nan 8.190 nan 0.000 0.475 139 D N 1.968 122.310 120.400 -0.098 0.000 2.654 139 D HA 0.269 4.910 4.640 0.000 0.000 0.255 139 D C 1.301 177.559 176.300 -0.069 0.000 1.101 139 D CA -0.278 53.687 54.000 -0.059 0.000 1.116 139 D CB 0.794 41.587 40.800 -0.011 0.000 1.348 139 D HN 0.160 nan 8.370 nan 0.000 0.609 140 T N -1.636 112.847 114.554 -0.118 0.000 2.653 140 T HA -0.303 4.047 4.350 0.000 0.000 0.267 140 T C 1.443 176.026 174.700 -0.196 0.000 1.037 140 T CA 1.881 63.864 62.100 -0.195 0.000 1.159 140 T CB -0.619 68.056 68.868 -0.320 0.000 0.859 140 T HN 0.393 nan 8.240 nan 0.000 0.449 141 H N -0.325 118.725 119.070 -0.034 0.000 2.423 141 H HA 0.080 4.636 4.556 0.001 0.000 0.297 141 H C 2.431 177.755 175.328 -0.008 0.000 1.075 141 H CA 1.439 57.473 56.048 -0.024 0.000 1.342 141 H CB -0.374 29.373 29.762 -0.024 0.000 1.395 141 H HN 0.338 nan 8.280 nan 0.000 0.530 142 V N 0.726 120.693 119.914 0.089 0.000 2.488 142 V HA -0.134 3.987 4.120 0.000 0.000 0.246 142 V C 2.448 178.516 176.094 -0.043 0.000 1.046 142 V CA 1.417 63.735 62.300 0.030 0.000 1.053 142 V CB -0.215 31.595 31.823 -0.021 0.000 0.679 142 V HN 0.368 nan 8.190 nan 0.000 0.458 143 E N 0.656 120.817 120.200 -0.065 0.000 2.047 143 E HA -0.259 4.091 4.350 0.000 0.000 0.191 143 E C 2.442 178.952 176.600 -0.151 0.000 0.987 143 E CA 1.404 57.742 56.400 -0.102 0.000 0.799 143 E CB -0.044 29.605 29.700 -0.085 0.000 0.752 143 E HN 0.469 nan 8.360 nan 0.000 0.449 144 R N 0.194 120.629 120.500 -0.107 0.000 2.070 144 R HA -0.136 4.204 4.340 0.000 0.000 0.232 144 R C 2.387 178.586 176.300 -0.169 0.000 1.138 144 R CA 1.640 57.671 56.100 -0.114 0.000 0.936 144 R CB -0.387 29.901 30.300 -0.021 0.000 0.839 144 R HN 0.097 nan 8.270 nan 0.000 0.429 145 V N 0.755 120.617 119.914 -0.087 0.000 2.252 145 V HA -0.315 3.805 4.120 0.000 0.000 0.249 145 V C 2.357 178.212 176.094 -0.398 0.000 1.056 145 V CA 2.319 64.547 62.300 -0.120 0.000 1.022 145 V CB -0.572 31.254 31.823 0.004 0.000 0.641 145 V HN 0.436 nan 8.190 nan 0.000 0.445 146 S N -0.688 114.781 115.700 -0.384 0.000 2.365 146 S HA -0.264 4.206 4.470 0.000 0.000 0.225 146 S C 1.954 176.293 174.600 -0.436 0.000 1.039 146 S CA 1.841 59.785 58.200 -0.428 0.000 1.033 146 S CB -0.324 62.797 63.200 -0.131 0.000 0.887 146 S HN 0.613 nan 8.310 nan 0.000 0.447 147 K N 0.585 120.657 120.400 -0.546 0.000 2.103 147 K HA 0.046 4.366 4.320 0.000 0.000 0.204 147 K C 2.444 178.376 176.600 -1.113 0.000 1.052 147 K CA 0.774 56.470 56.287 -0.986 0.000 0.945 147 K CB -0.099 31.576 32.500 -1.375 0.000 0.722 147 K HN 0.212 nan 8.250 nan 0.000 0.443 148 R N 0.314 120.440 120.500 -0.623 0.000 2.062 148 R HA -0.037 4.303 4.340 0.000 0.000 0.229 148 R C 1.995 178.248 176.300 -0.078 0.000 1.128 148 R CA 0.756 56.777 56.100 -0.131 0.000 0.960 148 R CB -0.190 30.136 30.300 0.044 0.000 0.855 148 R HN 0.018 nan 8.270 nan 0.000 0.432 149 L N -0.291 120.812 121.223 -0.200 0.000 2.376 149 L HA 0.084 4.424 4.340 0.000 0.000 0.219 149 L C 1.053 177.920 176.870 -0.006 0.000 1.133 149 L CA 1.747 56.503 54.840 -0.140 0.000 0.816 149 L CB -0.536 41.272 42.059 -0.418 0.000 0.933 149 L HN 0.556 nan 8.230 nan 0.000 0.449 150 G N -2.452 106.310 108.800 -0.063 0.000 2.142 150 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 150 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 150 G C 0.743 175.752 174.900 0.183 0.000 1.015 150 G CA 0.228 45.348 45.100 0.034 0.000 0.716 150 G HN 0.164 nan 8.290 nan 0.000 0.508 151 F N 0.256 120.135 119.950 -0.118 0.000 2.293 151 F HA 0.195 4.722 4.527 0.000 0.000 0.300 151 F C 2.134 177.875 175.800 -0.098 0.000 1.086 151 F CA 0.528 58.471 58.000 -0.096 0.000 1.375 151 F CB -0.672 38.265 39.000 -0.105 0.000 1.045 151 F HN 0.767 nan 8.300 nan 0.000 0.516 152 C N -2.097 117.241 119.300 0.063 0.000 3.316 152 C HA 0.644 5.104 4.460 0.000 0.000 0.360 152 C C -0.049 174.907 174.990 -0.056 0.000 1.560 152 C CA -1.677 57.337 59.018 -0.007 0.000 1.229 152 C CB 1.316 29.043 27.740 -0.022 0.000 1.823 152 C HN -0.049 nan 8.230 nan 0.000 0.440 153 R N -0.040 120.445 120.500 -0.025 0.000 2.543 153 R HA 0.094 4.434 4.340 0.000 0.000 0.277 153 R C 0.418 176.724 176.300 0.010 0.000 1.074 153 R CA -0.124 55.988 56.100 0.019 0.000 1.076 153 R CB 0.030 30.359 30.300 0.048 0.000 0.993 153 R HN 0.981 nan 8.270 nan 0.000 0.459 154 W N 0.432 121.739 121.300 0.011 0.000 2.632 154 W HA -0.161 4.499 4.660 0.000 0.000 0.248 154 W C 0.988 177.506 176.519 -0.002 0.000 1.259 154 W CA 1.271 58.618 57.345 0.004 0.000 1.288 154 W CB 0.306 29.767 29.460 0.002 0.000 1.136 154 W HN 0.644 nan 8.180 nan 0.000 0.640 155 D N -3.790 116.726 120.400 0.193 0.000 2.479 155 D HA 0.040 4.680 4.640 0.000 0.000 0.218 155 D C 0.000 176.337 176.300 0.061 0.000 1.177 155 D CA -0.322 53.752 54.000 0.124 0.000 0.830 155 D CB -0.185 40.676 40.800 0.101 0.000 1.014 155 D HN -0.095 nan 8.370 nan 0.000 0.503 156 D N 1.642 122.062 120.400 0.033 0.000 2.339 156 D HA 0.272 4.912 4.640 0.000 0.000 0.245 156 D C 0.918 177.214 176.300 -0.006 0.000 1.115 156 D CA 0.043 54.046 54.000 0.004 0.000 0.917 156 D CB 1.645 42.435 40.800 -0.016 0.000 1.192 156 D HN 0.428 nan 8.370 nan 0.000 0.428 157 S N -0.547 115.146 115.700 -0.012 0.000 2.603 157 S HA 0.103 4.573 4.470 0.000 0.000 0.268 157 S C 1.635 176.214 174.600 -0.036 0.000 1.317 157 S CA -0.579 57.610 58.200 -0.019 0.000 1.012 157 S CB 1.159 64.348 63.200 -0.018 0.000 0.926 157 S HN 0.353 nan 8.310 nan 0.000 0.539 158 V N 0.372 120.261 119.914 -0.041 0.000 2.469 158 V HA -0.128 3.993 4.120 0.000 0.000 0.251 158 V C 2.065 178.119 176.094 -0.068 0.000 1.064 158 V CA 1.465 63.730 62.300 -0.059 0.000 1.066 158 V CB -1.311 30.476 31.823 -0.060 0.000 0.667 158 V HN 0.826 nan 8.190 nan 0.000 0.461 159 L N 1.332 122.521 121.223 -0.056 0.000 2.017 159 L HA -0.108 4.232 4.340 0.000 0.000 0.208 159 L C 2.843 179.675 176.870 -0.064 0.000 1.073 159 L CA 2.978 57.782 54.840 -0.060 0.000 0.745 159 L CB -1.359 40.674 42.059 -0.043 0.000 0.894 159 L HN 0.597 nan 8.230 nan 0.000 0.432 160 E N -0.578 119.592 120.200 -0.051 0.000 2.110 160 E HA -0.163 4.188 4.350 0.000 0.000 0.193 160 E C 2.189 178.752 176.600 -0.061 0.000 0.988 160 E CA 1.763 58.135 56.400 -0.048 0.000 0.804 160 E CB -1.133 28.548 29.700 -0.032 0.000 0.745 160 E HN 0.453 nan 8.360 nan 0.000 0.458 161 V N 1.059 120.933 119.914 -0.066 0.000 2.295 161 V HA -0.268 3.852 4.120 0.000 0.000 0.246 161 V C 2.581 178.613 176.094 -0.104 0.000 1.049 161 V CA 2.248 64.505 62.300 -0.072 0.000 1.024 161 V CB -0.431 31.348 31.823 -0.074 0.000 0.648 161 V HN 0.690 nan 8.190 nan 0.000 0.447 162 E N 0.312 120.435 120.200 -0.128 0.000 2.038 162 E HA -0.270 4.080 4.350 0.000 0.000 0.195 162 E C 2.324 178.793 176.600 -0.218 0.000 1.000 162 E CA 1.600 57.887 56.400 -0.189 0.000 0.803 162 E CB -0.071 29.525 29.700 -0.174 0.000 0.750 162 E HN 0.543 nan 8.360 nan 0.000 0.448 163 K N -0.345 119.963 120.400 -0.153 0.000 2.097 163 K HA -0.118 4.203 4.320 0.000 0.000 0.206 163 K C 2.280 178.805 176.600 -0.126 0.000 1.049 163 K CA 1.642 57.848 56.287 -0.134 0.000 0.933 163 K CB -0.223 32.230 32.500 -0.079 0.000 0.717 163 K HN 0.166 nan 8.250 nan 0.000 0.442 164 T N 2.305 116.796 114.554 -0.105 0.000 2.622 164 T HA -0.121 4.230 4.350 0.000 0.000 0.266 164 T C 1.934 176.562 174.700 -0.120 0.000 1.047 164 T CA 1.175 63.222 62.100 -0.089 0.000 1.159 164 T CB -0.284 68.546 68.868 -0.063 0.000 0.863 164 T HN 0.115 nan 8.240 nan 0.000 0.422 165 L N 0.465 121.598 121.223 -0.150 0.000 2.043 165 L HA -0.149 4.191 4.340 0.000 0.000 0.212 165 L C 2.801 179.514 176.870 -0.261 0.000 1.075 165 L CA 1.445 56.173 54.840 -0.186 0.000 0.752 165 L CB -0.691 41.252 42.059 -0.193 0.000 0.891 165 L HN 0.329 nan 8.230 nan 0.000 0.432 166 M N -0.297 119.061 119.600 -0.403 0.000 2.149 166 M HA -0.240 4.241 4.480 0.000 0.000 0.261 166 M C 2.204 178.499 176.300 -0.007 0.000 1.064 166 M CA 1.801 56.813 55.300 -0.480 0.000 1.102 166 M CB -0.485 31.787 32.600 -0.546 0.000 1.369 166 M HN 0.204 nan 8.290 nan 0.000 0.408 167 K N -0.124 120.255 120.400 -0.035 0.000 2.148 167 K HA -0.087 4.233 4.320 0.000 0.000 0.204 167 K C 1.723 178.345 176.600 0.036 0.000 1.050 167 K CA 0.840 57.140 56.287 0.021 0.000 0.942 167 K CB 0.094 32.584 32.500 -0.016 0.000 0.724 167 K HN 0.245 nan 8.250 nan 0.000 0.446 168 I N 1.011 121.584 120.570 0.004 0.000 2.641 168 I HA -0.022 4.148 4.170 0.000 0.000 0.232 168 I C 1.031 177.194 176.117 0.076 0.000 1.060 168 I CA 0.109 61.409 61.300 -0.000 0.000 1.417 168 I CB -0.865 37.083 38.000 -0.087 0.000 1.227 168 I HN -0.063 nan 8.210 nan 0.000 0.434 169 I N 2.550 123.184 120.570 0.107 0.000 2.845 169 I HA -0.048 4.123 4.170 0.000 0.000 0.296 169 I C -2.181 174.156 176.117 0.367 0.000 1.216 169 I CA -0.649 60.785 61.300 0.222 0.000 1.438 169 I CB -0.866 37.310 38.000 0.294 0.000 1.342 169 I HN 0.033 nan 8.210 nan 0.000 0.577 170 P HA 0.062 nan 4.420 nan 0.000 0.271 170 P C 0.498 177.664 177.300 -0.224 0.000 1.216 170 P CA -0.420 62.698 63.100 0.029 0.000 0.776 170 P CB 0.633 32.321 31.700 -0.020 0.000 0.881 171 K N 2.183 122.241 120.400 -0.570 0.000 2.144 171 K HA -0.276 4.044 4.320 0.000 0.000 0.209 171 K C 1.206 177.289 176.600 -0.862 0.000 1.047 171 K CA 1.879 57.340 56.287 -1.377 0.000 0.927 171 K CB -0.095 31.867 32.500 -0.897 0.000 0.716 171 K HN 0.358 nan 8.250 nan 0.000 0.454 172 E N 0.346 120.302 120.200 -0.407 0.000 2.333 172 E HA -0.135 4.215 4.350 0.000 0.000 0.198 172 E C 0.614 177.146 176.600 -0.114 0.000 1.007 172 E CA 1.131 57.402 56.400 -0.215 0.000 0.845 172 E CB 0.157 29.779 29.700 -0.129 0.000 0.766 172 E HN 0.445 nan 8.360 nan 0.000 0.507 173 E N -1.422 118.739 120.200 -0.066 0.000 2.603 173 E HA 0.022 4.372 4.350 0.000 0.000 0.211 173 E C 0.572 177.298 176.600 0.211 0.000 0.995 173 E CA -0.387 56.051 56.400 0.062 0.000 0.990 173 E CB 0.149 29.887 29.700 0.064 0.000 1.036 173 E HN 0.219 nan 8.360 nan 0.000 0.475 174 W N 1.593 122.890 121.300 -0.005 0.000 2.332 174 W HA -0.165 4.495 4.660 0.000 0.000 0.321 174 W C 2.317 178.833 176.519 -0.005 0.000 1.219 174 W CA 1.006 58.354 57.345 0.005 0.000 1.277 174 W CB -1.264 28.200 29.460 0.007 0.000 1.161 174 W HN 0.037 nan 8.180 nan 0.000 0.476 175 S N 0.511 116.339 115.700 0.214 0.000 2.359 175 S HA -0.236 4.234 4.470 0.000 0.000 0.222 175 S C 1.807 176.266 174.600 -0.235 0.000 1.038 175 S CA 1.756 59.933 58.200 -0.039 0.000 1.051 175 S CB -0.971 62.202 63.200 -0.045 0.000 0.944 175 S HN 0.159 nan 8.310 nan 0.000 0.433 176 I N 1.766 122.300 120.570 -0.061 0.000 2.163 176 I HA -0.194 3.977 4.170 0.000 0.000 0.243 176 I C 2.258 178.391 176.117 0.026 0.000 1.085 176 I CA 1.695 62.991 61.300 -0.006 0.000 1.347 176 I CB -1.074 36.950 38.000 0.040 0.000 1.044 176 I HN 0.200 nan 8.210 nan 0.000 0.408 177 T N 0.017 114.616 114.554 0.075 0.000 2.607 177 T HA -0.328 4.023 4.350 0.000 0.000 0.267 177 T C 1.879 176.668 174.700 0.148 0.000 1.049 177 T CA 2.060 64.227 62.100 0.113 0.000 1.162 177 T CB -0.725 68.224 68.868 0.135 0.000 0.863 177 T HN 0.670 nan 8.240 nan 0.000 0.424 178 H N 0.115 119.195 119.070 0.018 0.000 2.321 178 H HA -0.215 4.342 4.556 0.000 0.000 0.295 178 H C 2.206 177.588 175.328 0.091 0.000 1.102 178 H CA 2.147 58.200 56.048 0.010 0.000 1.266 178 H CB -0.354 29.365 29.762 -0.072 0.000 1.363 178 H HN 0.626 nan 8.280 nan 0.000 0.492 179 H N -0.154 118.844 119.070 -0.121 0.000 2.353 179 H HA -0.060 4.496 4.556 0.000 0.000 0.300 179 H C 2.733 178.045 175.328 -0.027 0.000 1.090 179 H CA 0.988 56.936 56.048 -0.168 0.000 1.327 179 H CB 0.148 29.763 29.762 -0.245 0.000 1.383 179 H HN 0.362 nan 8.280 nan 0.000 0.508 180 R N 0.114 120.692 120.500 0.130 0.000 2.092 180 R HA -0.100 4.240 4.340 0.000 0.000 0.231 180 R C 2.330 178.784 176.300 0.257 0.000 1.119 180 R CA 1.351 57.544 56.100 0.155 0.000 0.970 180 R CB -0.074 30.330 30.300 0.174 0.000 0.864 180 R HN 0.341 nan 8.270 nan 0.000 0.440 181 M N 0.086 119.834 119.600 0.246 0.000 2.117 181 M HA -0.164 4.317 4.480 0.000 0.000 0.262 181 M C 2.244 178.700 176.300 0.260 0.000 1.065 181 M CA 1.615 57.071 55.300 0.259 0.000 1.114 181 M CB -0.239 32.484 32.600 0.205 0.000 1.361 181 M HN 0.146 nan 8.290 nan 0.000 0.408 182 I N -0.439 120.291 120.570 0.267 0.000 2.163 182 I HA -0.318 3.853 4.170 0.000 0.000 0.243 182 I C 2.216 178.297 176.117 -0.060 0.000 1.085 182 I CA 1.531 62.928 61.300 0.162 0.000 1.347 182 I CB -0.298 37.856 38.000 0.257 0.000 1.044 182 I HN 0.132 nan 8.210 nan 0.000 0.408 183 F N 0.174 119.972 119.950 -0.253 0.000 2.102 183 F HA -0.269 4.258 4.527 0.000 0.000 0.298 183 F C 2.314 177.712 175.800 -0.669 0.000 1.105 183 F CA 1.614 59.303 58.000 -0.518 0.000 1.239 183 F CB -1.036 37.492 39.000 -0.787 0.000 0.991 183 F HN 0.001 nan 8.300 nan 0.000 0.474 184 F N 0.532 120.309 119.950 -0.289 0.000 2.126 184 F HA -0.126 4.401 4.527 0.000 0.000 0.299 184 F C 2.320 178.181 175.800 0.101 0.000 1.096 184 F CA 1.877 59.952 58.000 0.125 0.000 1.255 184 F CB -0.830 38.327 39.000 0.262 0.000 0.997 184 F HN -0.061 nan 8.300 nan 0.000 0.479 185 G N -0.584 108.236 108.800 0.034 0.000 2.441 185 G HA2 -0.144 3.816 3.960 0.000 0.000 0.212 185 G HA3 -0.144 3.816 3.960 0.000 0.000 0.212 185 G C 1.743 176.482 174.900 -0.269 0.000 1.164 185 G CA 0.385 45.466 45.100 -0.031 0.000 0.811 185 G HN 0.336 nan 8.290 nan 0.000 0.535 186 R N -0.888 119.153 120.500 -0.765 0.000 2.092 186 R HA -0.033 4.307 4.340 0.000 0.000 0.231 186 R C 1.566 177.410 176.300 -0.759 0.000 1.119 186 R CA 1.222 56.655 56.100 -1.112 0.000 0.970 186 R CB -0.204 29.200 30.300 -1.492 0.000 0.864 186 R HN 0.446 nan 8.270 nan 0.000 0.440 187 Y N -2.490 117.585 120.300 -0.375 0.000 2.444 187 Y HA 0.163 4.713 4.550 0.001 0.000 0.249 187 Y C 1.369 177.244 175.900 -0.043 0.000 1.134 187 Y CA 0.388 58.366 58.100 -0.202 0.000 1.261 187 Y CB 0.461 38.799 38.460 -0.203 0.000 1.143 187 Y HN 0.231 nan 8.280 nan 0.000 0.523 188 H N -1.898 117.113 119.070 -0.098 0.000 2.286 188 H HA 0.149 4.706 4.556 0.000 0.000 0.163 188 H C 0.732 175.897 175.328 -0.271 0.000 1.015 188 H CA 0.362 56.306 56.048 -0.174 0.000 1.107 188 H CB -0.200 29.378 29.762 -0.306 0.000 1.050 188 H HN 0.023 nan 8.280 nan 0.000 0.360 189 C N 4.795 123.867 119.300 -0.379 0.000 3.247 189 C HA 0.294 4.754 4.460 0.000 0.000 0.573 189 C C -0.233 174.694 174.990 -0.106 0.000 1.106 189 C CA -0.402 58.477 59.018 -0.232 0.000 1.209 189 C CB -2.780 24.884 27.740 -0.127 0.000 1.460 189 C HN 0.306 nan 8.230 nan 0.000 0.634 190 K N 1.762 122.089 120.400 -0.122 0.000 2.382 190 K HA 0.320 4.641 4.320 0.000 0.000 0.275 190 K C 1.317 177.906 176.600 -0.019 0.000 1.009 190 K CA 0.346 56.600 56.287 -0.054 0.000 0.970 190 K CB 0.773 33.227 32.500 -0.076 0.000 0.934 190 K HN 0.539 nan 8.250 nan 0.000 0.479 191 A N 3.169 125.994 122.820 0.008 0.000 1.859 191 A HA -0.325 3.996 4.320 0.000 0.000 0.217 191 A C 2.514 180.095 177.584 -0.005 0.000 1.198 191 A CA 2.500 54.540 52.037 0.005 0.000 0.629 191 A CB -1.283 17.708 19.000 -0.015 0.000 0.830 191 A HN 0.873 nan 8.150 nan 0.000 0.446 192 Q N -1.427 118.363 119.800 -0.017 0.000 1.921 192 Q HA 0.215 4.555 4.340 0.000 0.000 0.208 192 Q C 1.623 177.609 176.000 -0.023 0.000 0.994 192 Q CA 2.321 58.112 55.803 -0.020 0.000 0.857 192 Q CB -1.347 nan 28.738 nan 0.000 0.925 192 Q HN 1.670 nan 8.270 nan 0.000 0.421 193 S N 2.141 117.820 115.700 -0.034 0.000 2.539 193 S HA 0.595 5.066 4.470 0.000 0.000 0.235 193 S C -2.487 172.071 174.600 -0.070 0.000 1.326 193 S CA -1.429 56.746 58.200 -0.041 0.000 1.183 193 S CB 0.806 nan 63.200 nan 0.000 1.073 193 S HN 0.412 nan 8.310 nan 0.000 0.480 194 P HA 0.353 nan 4.420 nan 0.000 0.271 194 P C -0.054 177.140 177.300 -0.176 0.000 1.218 194 P CA 0.069 63.091 63.100 -0.130 0.000 0.780 194 P CB 0.702 32.365 31.700 -0.062 0.000 0.901 195 Q N 1.259 120.839 119.800 -0.366 0.000 2.938 195 Q HA 0.176 4.516 4.340 0.000 0.000 0.343 195 Q C 1.395 177.284 176.000 -0.184 0.000 1.185 195 Q CA -0.059 55.535 55.803 -0.350 0.000 0.939 195 Q CB -1.655 26.730 28.738 -0.588 0.000 1.480 195 Q HN 0.559 nan 8.270 nan 0.000 0.442 196 C N 0.274 119.537 119.300 -0.062 0.000 2.398 196 C HA -0.133 4.327 4.460 0.000 0.000 0.276 196 C C -0.027 175.010 174.990 0.078 0.000 1.222 196 C CA 1.018 60.065 59.018 0.049 0.000 1.746 196 C CB -1.080 26.687 27.740 0.045 0.000 2.039 196 C HN 0.651 nan 8.230 nan 0.000 0.470 197 P HA -0.124 nan 4.420 nan 0.000 0.218 197 P C 1.370 178.719 177.300 0.082 0.000 1.152 197 P CA 2.678 65.811 63.100 0.055 0.000 0.857 197 P CB -0.181 31.538 31.700 0.032 0.000 0.787 198 S N -3.847 111.916 115.700 0.104 0.000 2.602 198 S HA 0.135 4.606 4.470 0.000 0.000 0.240 198 S C 0.353 175.081 174.600 0.213 0.000 0.992 198 S CA -0.642 57.640 58.200 0.136 0.000 0.971 198 S CB -1.179 62.095 63.200 0.123 0.000 0.855 198 S HN 0.093 nan 8.310 nan 0.000 0.481 199 C N 3.762 123.214 119.300 0.253 0.000 2.464 199 C HA 0.505 4.965 4.460 0.000 0.000 0.370 199 C C -1.319 173.811 174.990 0.233 0.000 1.267 199 C CA -1.685 57.536 59.018 0.338 0.000 1.781 199 C CB 0.293 28.289 27.740 0.428 0.000 2.431 199 C HN 0.393 nan 8.230 nan 0.000 0.556 200 P HA -0.054 nan 4.420 nan 0.000 0.229 200 P C 0.635 178.099 177.300 0.273 0.000 1.150 200 P CA 1.335 64.559 63.100 0.207 0.000 0.765 200 P CB -0.011 31.767 31.700 0.129 0.000 0.783 201 L N -2.338 118.998 121.223 0.188 0.000 2.858 201 L HA 0.186 4.526 4.340 0.000 0.000 0.251 201 L C 1.881 178.706 176.870 -0.076 0.000 1.149 201 L CA -0.139 54.708 54.840 0.012 0.000 0.955 201 L CB -0.183 41.921 42.059 0.074 0.000 1.289 201 L HN -0.037 nan 8.230 nan 0.000 0.542 202 L N 1.072 122.340 121.223 0.074 0.000 2.127 202 L HA -0.250 4.090 4.340 0.000 0.000 0.211 202 L C 2.885 179.775 176.870 0.033 0.000 1.089 202 L CA 1.606 56.492 54.840 0.078 0.000 0.757 202 L CB -0.386 41.749 42.059 0.127 0.000 0.899 202 L HN 0.594 nan 8.230 nan 0.000 0.434 203 H N 0.090 119.217 119.070 0.095 0.000 2.457 203 H HA -0.149 4.407 4.556 0.001 0.000 0.297 203 H C 1.470 176.830 175.328 0.052 0.000 1.092 203 H CA 1.591 57.677 56.048 0.063 0.000 1.309 203 H CB -0.210 29.579 29.762 0.046 0.000 1.382 203 H HN 0.461 nan 8.280 nan 0.000 0.535 204 L N -1.126 119.897 121.223 -0.333 0.000 2.906 204 L HA 0.355 4.696 4.340 0.000 0.000 0.255 204 L C 0.281 177.122 176.870 -0.049 0.000 1.166 204 L CA -1.265 53.500 54.840 -0.125 0.000 0.977 204 L CB -0.776 41.197 42.059 -0.142 0.000 1.313 204 L HN 0.172 nan 8.230 nan 0.000 0.549 205 C N 1.468 120.745 119.300 -0.039 0.000 2.225 205 C HA 0.690 5.150 4.460 0.000 0.000 0.328 205 C C 2.094 177.121 174.990 0.061 0.000 1.187 205 C CA 0.366 59.401 59.018 0.027 0.000 1.665 205 C CB -0.022 27.747 27.740 0.048 0.000 2.253 205 C HN 0.725 nan 8.230 nan 0.000 0.497 206 R N 2.952 123.500 120.500 0.079 0.000 2.105 206 R HA -0.153 4.187 4.340 0.000 0.000 0.239 206 R C 1.838 178.206 176.300 0.112 0.000 1.135 206 R CA 2.431 58.589 56.100 0.096 0.000 0.967 206 R CB -0.907 29.463 30.300 0.118 0.000 0.861 206 R HN 0.870 nan 8.270 nan 0.000 0.442 207 E N -0.022 120.265 120.200 0.145 0.000 2.106 207 E HA 0.000 4.350 4.350 0.000 0.000 0.192 207 E C 2.258 178.924 176.600 0.110 0.000 0.984 207 E CA 1.429 57.925 56.400 0.161 0.000 0.806 207 E CB -0.659 29.175 29.700 0.223 0.000 0.750 207 E HN 0.515 nan 8.360 nan 0.000 0.458 208 G N 0.825 109.685 108.800 0.100 0.000 2.434 208 G HA2 -0.289 3.672 3.960 0.000 0.000 0.214 208 G HA3 -0.289 3.672 3.960 0.000 0.000 0.214 208 G C 1.446 176.388 174.900 0.069 0.000 1.202 208 G CA 1.032 46.184 45.100 0.085 0.000 0.788 208 G HN 0.261 nan 8.290 nan 0.000 0.539 209 K N 0.285 120.725 120.400 0.067 0.000 2.034 209 K HA -0.163 4.157 4.320 0.000 0.000 0.214 209 K C 2.497 179.125 176.600 0.047 0.000 1.051 209 K CA 1.399 57.720 56.287 0.057 0.000 0.931 209 K CB -0.180 32.354 32.500 0.056 0.000 0.715 209 K HN 0.075 nan 8.250 nan 0.000 0.446 210 K N 1.688 122.117 120.400 0.049 0.000 2.044 210 K HA -0.173 4.147 4.320 0.000 0.000 0.210 210 K C 2.029 178.645 176.600 0.027 0.000 1.049 210 K CA 1.579 57.887 56.287 0.035 0.000 0.927 210 K CB -0.123 32.399 32.500 0.036 0.000 0.713 210 K HN 0.126 nan 8.250 nan 0.000 0.443 211 R N -0.533 119.988 120.500 0.035 0.000 2.115 211 R HA 0.002 4.343 4.340 0.000 0.000 0.230 211 R C 2.420 178.734 176.300 0.023 0.000 1.111 211 R CA 1.222 57.337 56.100 0.026 0.000 0.976 211 R CB -0.128 30.191 30.300 0.032 0.000 0.870 211 R HN 0.177 nan 8.270 nan 0.000 0.445 212 M N 0.087 119.705 119.600 0.031 0.000 2.086 212 M HA -0.141 4.340 4.480 0.000 0.000 0.261 212 M C 2.793 179.106 176.300 0.022 0.000 1.067 212 M CA 2.004 57.321 55.300 0.029 0.000 1.116 212 M CB -1.185 31.438 32.600 0.038 0.000 1.348 212 M HN 0.180 nan 8.290 nan 0.000 0.407 213 R N 1.184 121.697 120.500 0.021 0.000 2.075 213 R HA -0.048 4.293 4.340 0.000 0.000 0.230 213 R C 1.895 178.201 176.300 0.009 0.000 1.140 213 R CA 2.165 58.274 56.100 0.016 0.000 0.928 213 R CB -1.881 28.428 30.300 0.015 0.000 0.834 213 R HN 0.511 nan 8.270 nan 0.000 0.429 214 K N 0.000 120.404 120.400 0.006 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 56.287 56.287 0.000 0.000 0.838 214 K CB 0.000 nan 32.500 nan 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543