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 3b77_1_B DATA FIRST_RESID 14 DATA SEQUENCE DIGQVIHPDD FDKAAADDYV LHEDGEKIYF LIKSKTDEYC FTNLALVHLD DATA SEQUENCE GXXXXXSKRV LYRYPYAHYP IRHVXFETAG TVDLDVEIKF EIGGKHYSID DATA SEQUENCE VDKKQLEHVK DLYKALLAIA EKQYEGQKXL EFANSSLNHS VTILGGLRXG DATA SEQUENCE DXNVPQTFKD LSQESFDWLQ GHYYKWNQKD FGSFYEKYIN 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.372 176.300 0.120 0.000 2.045 14 D CA 0.000 54.062 54.000 0.103 0.000 0.868 14 D CB 0.000 40.864 40.800 0.106 0.000 0.688 15 I N 2.607 123.234 120.570 0.095 0.000 2.664 15 I HA 0.316 4.487 4.170 0.001 0.000 0.284 15 I C 1.546 177.736 176.117 0.122 0.000 1.154 15 I CA 0.553 61.911 61.300 0.098 0.000 1.402 15 I CB 0.373 38.418 38.000 0.075 0.000 1.395 15 I HN 0.347 nan 8.210 nan 0.000 0.545 16 G N 5.740 114.630 108.800 0.151 0.000 2.511 16 G HA2 0.620 4.581 3.960 0.001 0.000 0.316 16 G HA3 0.620 4.581 3.960 0.001 0.000 0.316 16 G C -0.786 174.210 174.900 0.160 0.000 1.210 16 G CA -0.514 44.695 45.100 0.181 0.000 0.969 16 G HN 0.433 nan 8.290 nan 0.000 0.492 17 Q N -0.127 119.769 119.800 0.161 0.000 2.321 17 Q HA 0.333 4.674 4.340 0.001 0.000 0.270 17 Q C -0.624 175.453 176.000 0.128 0.000 1.032 17 Q CA -0.708 55.172 55.803 0.128 0.000 0.784 17 Q CB 2.336 31.132 28.738 0.098 0.000 1.264 17 Q HN 0.282 nan 8.270 nan 0.000 0.448 18 V N 4.172 124.142 119.914 0.093 0.000 2.479 18 V HA 0.078 4.198 4.120 0.001 0.000 0.281 18 V C 0.578 176.634 176.094 -0.063 0.000 1.031 18 V CA -0.039 62.256 62.300 -0.009 0.000 1.038 18 V CB 0.165 31.930 31.823 -0.096 0.000 0.981 18 V HN 0.546 nan 8.190 nan 0.000 0.478 19 I N 4.349 124.907 120.570 -0.020 0.000 2.532 19 I HA 0.262 4.432 4.170 0.001 0.000 0.292 19 I C 0.518 176.596 176.117 -0.065 0.000 1.014 19 I CA -0.273 61.052 61.300 0.042 0.000 1.340 19 I CB 0.644 38.757 38.000 0.189 0.000 1.422 19 I HN 0.622 nan 8.210 nan 0.000 0.528 20 H N 7.107 126.053 119.070 -0.207 0.000 2.610 20 H HA 0.148 4.705 4.556 0.001 0.000 0.336 20 H C -1.748 173.153 175.328 -0.712 0.000 1.087 20 H CA -1.352 54.484 56.048 -0.353 0.000 1.405 20 H CB 1.869 31.487 29.762 -0.241 0.000 1.460 20 H HN 0.238 nan 8.280 nan 0.000 0.538 21 P HA -0.189 nan 4.420 nan 0.000 0.218 21 P C 0.698 177.448 177.300 -0.917 0.000 1.152 21 P CA 1.432 63.483 63.100 -1.748 0.000 0.857 21 P CB 0.331 31.458 31.700 -0.956 0.000 0.787 22 D N -1.289 118.933 120.400 -0.295 0.000 2.312 22 D HA -0.080 4.560 4.640 0.001 0.000 0.211 22 D C 0.788 177.044 176.300 -0.074 0.000 0.964 22 D CA 0.976 54.929 54.000 -0.079 0.000 0.877 22 D CB -0.453 40.385 40.800 0.063 0.000 0.924 22 D HN 0.261 nan 8.370 nan 0.000 0.515 23 D N -0.527 119.812 120.400 -0.101 0.000 2.368 23 D HA 0.025 4.666 4.640 0.001 0.000 0.218 23 D C 1.268 177.634 176.300 0.111 0.000 1.112 23 D CA -0.183 53.816 54.000 -0.002 0.000 0.834 23 D CB 0.073 40.883 40.800 0.018 0.000 0.953 23 D HN 0.086 nan 8.370 nan 0.000 0.505 24 F N 2.196 122.150 119.950 0.007 0.000 2.146 24 F HA -0.106 4.422 4.527 0.002 0.000 0.298 24 F C 2.048 177.859 175.800 0.018 0.000 1.096 24 F CA 0.820 58.824 58.000 0.006 0.000 1.275 24 F CB -0.869 38.126 39.000 -0.008 0.000 1.008 24 F HN 0.027 nan 8.300 nan 0.000 0.480 25 D N -0.106 120.413 120.400 0.199 0.000 2.351 25 D HA -0.174 4.467 4.640 0.001 0.000 0.216 25 D C 1.311 177.650 176.300 0.064 0.000 0.968 25 D CA 0.997 55.054 54.000 0.096 0.000 0.899 25 D CB -0.811 40.010 40.800 0.035 0.000 0.907 25 D HN 0.256 nan 8.370 nan 0.000 0.514 26 K N -0.207 120.239 120.400 0.077 0.000 2.393 26 K HA 0.333 4.654 4.320 0.001 0.000 0.193 26 K C 0.633 177.274 176.600 0.068 0.000 1.026 26 K CA 0.155 56.475 56.287 0.055 0.000 1.064 26 K CB 0.595 33.122 32.500 0.046 0.000 0.833 26 K HN 0.161 nan 8.250 nan 0.000 0.521 27 A N 0.780 123.659 122.820 0.098 0.000 2.302 27 A HA 0.516 4.837 4.320 0.001 0.000 0.285 27 A C 1.213 178.843 177.584 0.077 0.000 1.105 27 A CA -0.056 52.038 52.037 0.095 0.000 0.816 27 A CB 0.742 19.815 19.000 0.121 0.000 1.067 27 A HN 0.205 nan 8.150 nan 0.000 0.489 28 A N 1.423 124.291 122.820 0.080 0.000 2.019 28 A HA 0.144 4.465 4.320 0.001 0.000 0.219 28 A C 2.201 179.883 177.584 0.164 0.000 1.164 28 A CA 2.205 54.302 52.037 0.100 0.000 0.644 28 A CB -0.803 18.264 19.000 0.110 0.000 0.805 28 A HN 1.627 nan 8.150 nan 0.000 0.449 29 A N -0.242 122.667 122.820 0.148 0.000 1.969 29 A HA -0.138 4.183 4.320 0.001 0.000 0.218 29 A C 1.762 179.430 177.584 0.140 0.000 1.169 29 A CA 1.853 53.998 52.037 0.181 0.000 0.635 29 A CB -0.576 18.466 19.000 0.072 0.000 0.810 29 A HN 0.499 nan 8.150 nan 0.000 0.445 30 D N 0.022 120.473 120.400 0.085 0.000 2.218 30 D HA -0.135 4.505 4.640 0.001 0.000 0.204 30 D C 1.141 177.499 176.300 0.096 0.000 0.976 30 D CA 1.183 55.252 54.000 0.114 0.000 0.853 30 D CB -0.095 40.785 40.800 0.132 0.000 0.939 30 D HN 0.374 nan 8.370 nan 0.000 0.481 31 D N -1.001 119.341 120.400 -0.095 0.000 2.264 31 D HA -0.135 4.506 4.640 0.001 0.000 0.208 31 D C 0.821 176.849 176.300 -0.454 0.000 0.966 31 D CA 0.777 54.576 54.000 -0.335 0.000 0.864 31 D CB 0.025 40.465 40.800 -0.600 0.000 0.933 31 D HN 0.470 nan 8.370 nan 0.000 0.499 32 Y N -0.099 120.197 120.300 -0.006 0.000 2.458 32 Y HA 0.168 4.719 4.550 0.001 0.000 0.256 32 Y C 0.792 176.637 175.900 -0.092 0.000 1.159 32 Y CA -0.309 57.763 58.100 -0.048 0.000 1.261 32 Y CB 0.359 38.777 38.460 -0.069 0.000 1.119 32 Y HN -0.311 nan 8.280 nan 0.000 0.524 33 V N 2.458 122.342 119.914 -0.051 0.000 2.686 33 V HA -0.006 4.114 4.120 0.001 0.000 0.295 33 V C 0.546 176.443 176.094 -0.329 0.000 1.055 33 V CA -0.509 61.639 62.300 -0.253 0.000 1.050 33 V CB 1.167 32.717 31.823 -0.455 0.000 0.984 33 V HN 0.193 nan 8.190 nan 0.000 0.482 34 L N 5.575 126.656 121.223 -0.236 0.000 2.423 34 L HA 0.238 4.578 4.340 0.001 0.000 0.249 34 L C 1.502 178.287 176.870 -0.141 0.000 1.276 34 L CA -0.322 54.441 54.840 -0.127 0.000 1.199 34 L CB -0.775 41.252 42.059 -0.054 0.000 1.407 34 L HN 0.765 nan 8.230 nan 0.000 0.410 35 H N 0.749 119.818 119.070 -0.002 0.000 2.426 35 H HA -0.177 4.380 4.556 0.001 0.000 0.298 35 H C 1.423 176.752 175.328 0.002 0.000 1.107 35 H CA 1.500 57.547 56.048 -0.001 0.000 1.298 35 H CB 0.174 29.931 29.762 -0.009 0.000 1.377 35 H HN 0.536 nan 8.280 nan 0.000 0.519 36 E N 0.564 120.827 120.200 0.106 0.000 2.204 36 E HA -0.115 4.235 4.350 0.001 0.000 0.195 36 E C 0.699 177.322 176.600 0.039 0.000 0.990 36 E CA 1.216 57.653 56.400 0.062 0.000 0.821 36 E CB -0.010 29.716 29.700 0.043 0.000 0.750 36 E HN 0.567 nan 8.360 nan 0.000 0.477 37 D N -1.370 119.046 120.400 0.027 0.000 2.424 37 D HA 0.253 4.894 4.640 0.001 0.000 0.220 37 D C 0.457 176.771 176.300 0.022 0.000 1.150 37 D CA 0.467 54.477 54.000 0.018 0.000 0.831 37 D CB 0.826 41.631 40.800 0.008 0.000 0.981 37 D HN 0.161 nan 8.370 nan 0.000 0.500 38 G N 1.372 110.193 108.800 0.036 0.000 2.160 38 G HA2 -0.351 3.610 3.960 0.001 0.000 0.251 38 G HA3 -0.351 3.610 3.960 0.001 0.000 0.251 38 G C 0.101 175.029 174.900 0.048 0.000 1.008 38 G CA -0.045 45.084 45.100 0.049 0.000 0.724 38 G HN 0.438 nan 8.290 nan 0.000 0.514 39 E N 0.266 120.470 120.200 0.007 0.000 2.344 39 E HA 0.460 4.811 4.350 0.001 0.000 0.270 39 E C 0.321 176.903 176.600 -0.029 0.000 1.021 39 E CA -0.239 56.156 56.400 -0.008 0.000 0.887 39 E CB 0.333 29.988 29.700 -0.076 0.000 0.997 39 E HN 0.383 nan 8.360 nan 0.000 0.429 40 K N 5.112 125.535 120.400 0.039 0.000 2.378 40 K HA 0.341 4.661 4.320 0.001 0.000 0.252 40 K C -0.933 175.619 176.600 -0.081 0.000 0.931 40 K CA -0.703 55.567 56.287 -0.029 0.000 0.794 40 K CB 1.020 33.488 32.500 -0.053 0.000 1.181 40 K HN 0.496 nan 8.250 nan 0.000 0.425 41 I N 4.782 125.241 120.570 -0.184 0.000 2.441 41 I HA 0.088 4.258 4.170 0.001 0.000 0.287 41 I C -0.114 175.795 176.117 -0.348 0.000 1.049 41 I CA -0.193 60.932 61.300 -0.292 0.000 1.381 41 I CB 0.581 38.206 38.000 -0.625 0.000 1.409 41 I HN 0.781 nan 8.210 nan 0.000 0.523 42 Y N 5.017 125.219 120.300 -0.164 0.000 2.444 42 Y HA 0.339 4.889 4.550 0.001 0.000 0.252 42 Y C -0.053 175.921 175.900 0.123 0.000 1.091 42 Y CA -0.114 57.969 58.100 -0.028 0.000 1.276 42 Y CB 0.768 39.091 38.460 -0.228 0.000 1.170 42 Y HN 0.407 nan 8.280 nan 0.000 0.517 43 F N 0.359 120.283 119.950 -0.044 0.000 2.652 43 F HA 0.487 5.014 4.527 0.001 0.000 0.320 43 F C -2.148 173.713 175.800 0.102 0.000 1.115 43 F CA -1.353 56.699 58.000 0.087 0.000 1.053 43 F CB 1.300 40.320 39.000 0.033 0.000 1.297 43 F HN -0.334 nan 8.300 nan 0.000 0.471 44 L N 6.730 127.993 121.223 0.068 0.000 2.436 44 L HA 0.740 5.080 4.340 0.001 0.000 0.268 44 L C -1.678 175.336 176.870 0.241 0.000 0.974 44 L CA -0.414 54.526 54.840 0.167 0.000 0.826 44 L CB 1.779 43.823 42.059 -0.025 0.000 1.291 44 L HN 0.490 nan 8.230 nan 0.000 0.406 45 I N 4.514 125.322 120.570 0.396 0.000 2.406 45 I HA 0.468 4.639 4.170 0.001 0.000 0.290 45 I C -0.467 175.863 176.117 0.354 0.000 0.999 45 I CA -0.592 60.940 61.300 0.386 0.000 1.124 45 I CB 1.719 40.021 38.000 0.504 0.000 1.289 45 I HN 0.524 nan 8.210 nan 0.000 0.441 46 K N 5.042 125.592 120.400 0.251 0.000 2.292 46 K HA 0.602 4.923 4.320 0.001 0.000 0.257 46 K C -0.535 176.181 176.600 0.193 0.000 0.940 46 K CA -0.350 56.056 56.287 0.198 0.000 0.811 46 K CB 1.775 34.359 32.500 0.141 0.000 1.120 46 K HN 0.749 nan 8.250 nan 0.000 0.428 47 S N 1.689 117.502 115.700 0.188 0.000 2.798 47 S HA 0.259 4.729 4.470 0.001 0.000 0.312 47 S C 0.757 175.424 174.600 0.111 0.000 1.122 47 S CA -0.681 57.618 58.200 0.165 0.000 0.949 47 S CB 1.742 65.072 63.200 0.218 0.000 1.235 47 S HN 0.411 nan 8.310 nan 0.000 0.552 48 K N 0.208 120.665 120.400 0.094 0.000 2.217 48 K HA 0.048 4.369 4.320 0.001 0.000 0.202 48 K C 2.140 178.775 176.600 0.057 0.000 1.051 48 K CA 1.749 58.076 56.287 0.068 0.000 0.952 48 K CB -1.147 31.388 32.500 0.059 0.000 0.736 48 K HN 0.882 nan 8.250 nan 0.000 0.453 49 T N -2.451 112.145 114.554 0.069 0.000 3.018 49 T HA 0.162 4.513 4.350 0.001 0.000 0.246 49 T C 0.352 175.073 174.700 0.035 0.000 1.026 49 T CA 0.066 62.197 62.100 0.052 0.000 1.081 49 T CB 0.096 69.003 68.868 0.064 0.000 0.970 49 T HN 0.240 nan 8.240 nan 0.000 0.475 50 D N 0.088 120.520 120.400 0.054 0.000 2.450 50 D HA 0.678 5.318 4.640 0.001 0.000 0.238 50 D C -1.029 175.213 176.300 -0.096 0.000 1.020 50 D CA -0.651 53.322 54.000 -0.046 0.000 1.010 50 D CB 1.925 42.690 40.800 -0.058 0.000 1.342 50 D HN 0.256 nan 8.370 nan 0.000 0.530 51 E N 0.241 120.295 120.200 -0.243 0.000 2.294 51 E HA 0.256 4.607 4.350 0.001 0.000 0.272 51 E C -1.658 174.824 176.600 -0.198 0.000 0.896 51 E CA -0.623 55.710 56.400 -0.113 0.000 0.802 51 E CB 0.813 30.503 29.700 -0.017 0.000 1.267 51 E HN 0.373 nan 8.360 nan 0.000 0.406 52 Y N 2.456 122.866 120.300 0.183 0.000 2.356 52 Y HA 0.379 4.930 4.550 0.001 0.000 0.334 52 Y C -0.186 175.725 175.900 0.019 0.000 0.958 52 Y CA -0.918 57.222 58.100 0.066 0.000 1.196 52 Y CB 1.301 39.849 38.460 0.147 0.000 1.137 52 Y HN 0.407 nan 8.280 nan 0.000 0.485 53 C N 6.486 125.757 119.300 -0.049 0.000 2.291 53 C HA 0.600 5.061 4.460 0.001 0.000 0.322 53 C C -0.895 173.990 174.990 -0.174 0.000 1.205 53 C CA -1.160 57.828 59.018 -0.050 0.000 1.495 53 C CB -1.732 25.969 27.740 -0.064 0.000 2.127 53 C HN 0.703 nan 8.230 nan 0.000 0.452 54 F N 5.072 125.040 119.950 0.031 0.000 2.371 54 F HA 0.464 4.992 4.527 0.001 0.000 0.363 54 F C 1.187 176.923 175.800 -0.107 0.000 1.122 54 F CA -0.034 57.965 58.000 -0.002 0.000 1.129 54 F CB 1.355 40.329 39.000 -0.042 0.000 1.173 54 F HN 0.677 nan 8.300 nan 0.000 0.489 55 T N -1.032 113.600 114.554 0.131 0.000 2.919 55 T HA 0.224 4.575 4.350 0.001 0.000 0.282 55 T C 1.163 176.084 174.700 0.368 0.000 1.020 55 T CA -0.792 61.411 62.100 0.171 0.000 0.994 55 T CB 1.178 70.080 68.868 0.056 0.000 1.180 55 T HN 0.471 nan 8.240 nan 0.000 0.566 56 N N 0.550 119.507 118.700 0.427 0.000 2.381 56 N HA -0.044 4.697 4.740 0.001 0.000 0.182 56 N C 1.512 177.319 175.510 0.495 0.000 1.025 56 N CA 1.041 54.373 53.050 0.469 0.000 0.888 56 N CB -0.569 38.151 38.487 0.388 0.000 0.965 56 N HN 0.666 nan 8.380 nan 0.000 0.438 57 L N -1.400 119.964 121.223 0.235 0.000 2.575 57 L HA 0.508 4.849 4.340 0.001 0.000 0.228 57 L C 0.765 177.356 176.870 -0.465 0.000 1.075 57 L CA 0.137 54.997 54.840 0.033 0.000 0.867 57 L CB 0.193 42.257 42.059 0.008 0.000 1.097 57 L HN 0.242 nan 8.230 nan 0.000 0.485 58 A N -0.005 122.427 122.820 -0.647 0.000 2.566 58 A HA 0.555 4.876 4.320 0.001 0.000 0.290 58 A C -2.089 175.238 177.584 -0.429 0.000 1.071 58 A CA -0.516 51.053 52.037 -0.779 0.000 0.658 58 A CB 1.106 19.920 19.000 -0.311 0.000 1.285 58 A HN -0.083 nan 8.150 nan 0.000 0.427 59 L N 1.238 122.302 121.223 -0.266 0.000 2.257 59 L HA 0.673 5.013 4.340 0.001 0.000 0.290 59 L C -0.939 175.838 176.870 -0.154 0.000 1.044 59 L CA -0.153 54.563 54.840 -0.206 0.000 0.810 59 L CB 1.049 43.007 42.059 -0.168 0.000 1.193 59 L HN 0.435 nan 8.230 nan 0.000 0.425 60 V N 5.967 125.782 119.914 -0.165 0.000 2.370 60 V HA 0.341 4.462 4.120 0.001 0.000 0.279 60 V C -0.333 175.742 176.094 -0.031 0.000 1.029 60 V CA -0.509 61.727 62.300 -0.107 0.000 0.870 60 V CB 0.962 32.731 31.823 -0.090 0.000 0.984 60 V HN 0.820 nan 8.190 nan 0.000 0.451 61 H N 5.529 124.538 119.070 -0.102 0.000 2.589 61 H HA 0.551 5.108 4.556 0.001 0.000 0.335 61 H C -1.609 173.673 175.328 -0.076 0.000 1.019 61 H CA -1.108 54.909 56.048 -0.052 0.000 1.213 61 H CB 1.679 31.544 29.762 0.171 0.000 1.472 61 H HN 0.457 nan 8.280 nan 0.000 0.508 62 L N 5.501 126.612 121.223 -0.187 0.000 2.264 62 L HA 0.142 4.482 4.340 0.001 0.000 0.287 62 L C -0.123 176.499 176.870 -0.415 0.000 1.039 62 L CA -0.228 54.425 54.840 -0.312 0.000 0.829 62 L CB 0.969 42.917 42.059 -0.185 0.000 1.211 62 L HN 0.623 nan 8.230 nan 0.000 0.427 63 D N 2.286 122.372 120.400 -0.524 0.000 2.274 63 D HA 0.618 5.258 4.640 0.001 0.000 0.239 63 D C 0.070 176.276 176.300 -0.156 0.000 1.104 63 D CA -0.060 53.708 54.000 -0.386 0.000 0.840 63 D CB 1.509 42.126 40.800 -0.305 0.000 1.100 63 D HN 0.553 nan 8.370 nan 0.000 0.477 71 K N 1.486 121.870 120.400 -0.026 0.000 2.397 71 K HA 0.262 4.582 4.320 0.001 0.000 0.265 71 K C -0.015 176.547 176.600 -0.062 0.000 0.982 71 K CA 0.003 56.264 56.287 -0.043 0.000 0.931 71 K CB 0.291 32.762 32.500 -0.048 0.000 0.943 71 K HN 0.079 nan 8.250 nan 0.000 0.501 72 R N 1.206 121.650 120.500 -0.092 0.000 2.575 72 R HA 0.306 4.647 4.340 0.001 0.000 0.293 72 R C -1.080 175.092 176.300 -0.214 0.000 0.983 72 R CA -0.878 55.137 56.100 -0.143 0.000 0.887 72 R CB 1.565 31.780 30.300 -0.141 0.000 1.184 72 R HN 0.297 nan 8.270 nan 0.000 0.445 73 V N 3.030 122.783 119.914 -0.267 0.000 2.432 73 V HA 0.263 4.384 4.120 0.001 0.000 0.275 73 V C 0.467 176.207 176.094 -0.589 0.000 1.043 73 V CA -0.679 61.371 62.300 -0.417 0.000 0.925 73 V CB 1.474 33.045 31.823 -0.420 0.000 0.985 73 V HN 0.364 nan 8.190 nan 0.000 0.466 74 L N 5.849 126.689 121.223 -0.637 0.000 2.292 74 L HA 0.560 4.901 4.340 0.001 0.000 0.284 74 L C -0.610 175.818 176.870 -0.736 0.000 1.065 74 L CA -0.441 54.019 54.840 -0.633 0.000 0.806 74 L CB 0.587 42.241 42.059 -0.676 0.000 1.175 74 L HN 0.726 nan 8.230 nan 0.000 0.431 75 Y N 2.093 122.179 120.300 -0.357 0.000 2.485 75 Y HA 0.725 5.275 4.550 0.001 0.000 0.345 75 Y C 0.299 175.882 175.900 -0.528 0.000 0.998 75 Y CA -0.908 56.919 58.100 -0.454 0.000 1.059 75 Y CB 1.643 39.845 38.460 -0.431 0.000 1.234 75 Y HN 0.608 nan 8.280 nan 0.000 0.461 76 R N 2.070 122.271 120.500 -0.499 0.000 2.538 76 R HA 0.503 4.843 4.340 0.001 0.000 0.292 76 R C -2.399 173.553 176.300 -0.580 0.000 1.008 76 R CA -0.651 55.198 56.100 -0.418 0.000 0.896 76 R CB 0.780 30.958 30.300 -0.203 0.000 1.187 76 R HN 0.695 nan 8.270 nan 0.000 0.440 77 Y N 4.730 124.912 120.300 -0.196 0.000 2.805 77 Y HA 0.361 4.912 4.550 0.001 0.000 0.339 77 Y C -2.216 173.638 175.900 -0.077 0.000 1.012 77 Y CA -2.852 55.046 58.100 -0.337 0.000 1.262 77 Y CB 1.284 39.496 38.460 -0.414 0.000 1.100 77 Y HN 0.520 nan 8.280 nan 0.000 0.559 78 P HA -0.026 nan 4.420 nan 0.000 0.265 78 P C 0.244 177.650 177.300 0.176 0.000 1.193 78 P CA 0.232 63.382 63.100 0.083 0.000 0.765 78 P CB 0.656 32.490 31.700 0.224 0.000 0.823 79 Y N 2.428 122.858 120.300 0.217 0.000 2.207 79 Y HA -0.201 4.349 4.550 0.001 0.000 0.287 79 Y C 2.517 178.489 175.900 0.121 0.000 1.156 79 Y CA 1.595 59.787 58.100 0.153 0.000 1.182 79 Y CB -1.950 36.574 38.460 0.108 0.000 0.979 79 Y HN 0.384 nan 8.280 nan 0.000 0.521 80 A N -0.710 122.209 122.820 0.165 0.000 2.070 80 A HA -0.171 4.150 4.320 0.001 0.000 0.220 80 A C 1.508 178.924 177.584 -0.280 0.000 1.159 80 A CA 1.797 53.775 52.037 -0.097 0.000 0.656 80 A CB -0.610 18.228 19.000 -0.269 0.000 0.800 80 A HN 0.567 nan 8.150 nan 0.000 0.453 81 H N -3.755 115.382 119.070 0.111 0.000 2.874 81 H HA 0.225 4.782 4.556 0.001 0.000 0.264 81 H C -0.824 174.290 175.328 -0.357 0.000 1.007 81 H CA 0.101 56.078 56.048 -0.119 0.000 1.207 81 H CB 0.336 29.984 29.762 -0.190 0.000 1.487 81 H HN 0.553 nan 8.280 nan 0.000 0.505 82 Y N 1.385 121.815 120.300 0.216 0.000 2.594 82 Y HA 0.327 4.877 4.550 0.001 0.000 0.338 82 Y C -2.528 173.447 175.900 0.124 0.000 1.019 82 Y CA -2.588 55.613 58.100 0.168 0.000 1.306 82 Y CB 1.546 40.120 38.460 0.191 0.000 1.094 82 Y HN -0.051 nan 8.280 nan 0.000 0.534 83 P HA 0.141 nan 4.420 nan 0.000 0.271 83 P C -0.157 177.185 177.300 0.071 0.000 1.216 83 P CA 0.082 63.231 63.100 0.081 0.000 0.776 83 P CB 1.035 32.758 31.700 0.038 0.000 0.881 84 I N 3.993 124.546 120.570 -0.028 0.000 2.395 84 I HA 0.335 4.505 4.170 0.001 0.000 0.289 84 I C 0.995 177.063 176.117 -0.082 0.000 1.023 84 I CA -0.070 61.205 61.300 -0.042 0.000 1.350 84 I CB 0.507 38.374 38.000 -0.221 0.000 1.409 84 I HN 0.253 nan 8.210 nan 0.000 0.507 85 R N 3.789 124.276 120.500 -0.021 0.000 2.799 85 R HA 0.418 4.758 4.340 0.001 0.000 0.270 85 R C -0.775 175.496 176.300 -0.048 0.000 1.010 85 R CA -1.092 54.910 56.100 -0.163 0.000 0.916 85 R CB 1.379 31.525 30.300 -0.256 0.000 1.228 85 R HN 0.605 nan 8.270 nan 0.000 0.469 86 H N -1.150 117.950 119.070 0.050 0.000 2.692 86 H HA -0.134 4.423 4.556 0.001 0.000 0.316 86 H C 0.075 175.479 175.328 0.127 0.000 1.176 86 H CA 0.373 56.465 56.048 0.073 0.000 1.142 86 H CB -1.862 27.951 29.762 0.084 0.000 1.475 86 H HN 0.186 nan 8.280 nan 0.000 0.423 90 E N 2.868 122.475 120.200 -0.988 0.000 2.274 90 E HA 0.468 4.818 4.350 0.001 0.000 0.269 90 E C -1.063 175.027 176.600 -0.851 0.000 0.891 90 E CA -0.652 55.359 56.400 -0.648 0.000 0.784 90 E CB 1.774 31.266 29.700 -0.347 0.000 1.225 90 E HN 0.742 nan 8.360 nan 0.000 0.412 91 T N 0.619 114.860 114.554 -0.522 0.000 2.788 91 T HA 0.691 5.042 4.350 0.001 0.000 0.280 91 T C 0.443 175.025 174.700 -0.197 0.000 0.984 91 T CA -0.547 61.358 62.100 -0.325 0.000 0.972 91 T CB 1.411 70.204 68.868 -0.124 0.000 1.039 91 T HN 0.414 nan 8.240 nan 0.000 0.530 92 A N 0.278 123.033 122.820 -0.108 0.000 2.316 92 A HA 0.708 5.029 4.320 0.001 0.000 0.284 92 A C 0.791 178.348 177.584 -0.045 0.000 1.115 92 A CA -0.337 51.661 52.037 -0.065 0.000 0.812 92 A CB -0.001 18.981 19.000 -0.029 0.000 1.064 92 A HN 1.231 nan 8.150 nan 0.000 0.489 93 G N -0.776 108.001 108.800 -0.037 0.000 2.547 93 G HA2 0.481 4.442 3.960 0.001 0.000 0.291 93 G HA3 0.481 4.442 3.960 0.001 0.000 0.291 93 G C 1.038 175.930 174.900 -0.013 0.000 1.211 93 G CA 0.389 45.475 45.100 -0.025 0.000 0.950 93 G HN 1.183 nan 8.290 nan 0.000 0.504 94 T N -0.886 113.663 114.554 -0.009 0.000 2.721 94 T HA -0.123 4.228 4.350 0.001 0.000 0.268 94 T C 2.056 176.755 174.700 -0.001 0.000 1.038 94 T CA 2.348 64.447 62.100 -0.003 0.000 1.145 94 T CB -0.257 68.610 68.868 -0.002 0.000 0.858 94 T HN 0.263 nan 8.240 nan 0.000 0.459 95 V N 1.137 121.049 119.914 -0.004 0.000 3.406 95 V HA 0.088 4.209 4.120 0.001 0.000 0.263 95 V C 0.327 176.420 176.094 -0.002 0.000 1.172 95 V CA 0.139 62.438 62.300 -0.002 0.000 1.140 95 V CB -0.066 31.755 31.823 -0.004 0.000 0.784 95 V HN 0.532 nan 8.190 nan 0.000 0.467 96 D N -0.153 120.243 120.400 -0.006 0.000 2.264 96 D HA 0.322 4.963 4.640 0.001 0.000 0.249 96 D C 0.677 176.978 176.300 0.002 0.000 1.070 96 D CA -0.236 53.760 54.000 -0.007 0.000 0.912 96 D CB 2.330 43.118 40.800 -0.020 0.000 1.193 96 D HN 0.073 nan 8.370 nan 0.000 0.427 97 L N 0.743 121.971 121.223 0.008 0.000 2.616 97 L HA 0.063 4.404 4.340 0.001 0.000 0.229 97 L C 0.261 177.146 176.870 0.026 0.000 1.110 97 L CA 0.132 54.984 54.840 0.020 0.000 0.884 97 L CB 0.052 42.126 42.059 0.025 0.000 1.115 97 L HN 0.378 nan 8.230 nan 0.000 0.481 98 D N -0.323 120.084 120.400 0.013 0.000 2.523 98 D HA 0.447 5.088 4.640 0.001 0.000 0.236 98 D C -0.417 175.869 176.300 -0.023 0.000 1.094 98 D CA -0.601 53.408 54.000 0.015 0.000 0.942 98 D CB 2.069 42.881 40.800 0.020 0.000 1.447 98 D HN -0.178 nan 8.370 nan 0.000 0.479 99 V N -2.618 117.284 119.914 -0.020 0.000 2.769 99 V HA 0.733 4.854 4.120 0.001 0.000 0.312 99 V C -0.377 175.647 176.094 -0.117 0.000 1.058 99 V CA -0.815 61.408 62.300 -0.129 0.000 0.952 99 V CB 1.659 33.440 31.823 -0.070 0.000 1.019 99 V HN 0.767 nan 8.190 nan 0.000 0.445 100 E N 2.731 122.777 120.200 -0.255 0.000 2.199 100 E HA 0.557 4.908 4.350 0.001 0.000 0.265 100 E C -1.622 174.918 176.600 -0.100 0.000 0.882 100 E CA -0.814 55.508 56.400 -0.131 0.000 0.759 100 E CB 2.329 31.959 29.700 -0.116 0.000 1.148 100 E HN 0.906 nan 8.360 nan 0.000 0.412 101 I N 4.163 124.790 120.570 0.096 0.000 2.377 101 I HA 0.380 4.550 4.170 0.001 0.000 0.293 101 I C -1.088 175.137 176.117 0.180 0.000 0.987 101 I CA -0.455 60.995 61.300 0.249 0.000 1.185 101 I CB 0.635 38.821 38.000 0.310 0.000 1.341 101 I HN 0.468 nan 8.210 nan 0.000 0.455 102 K N 7.456 127.993 120.400 0.228 0.000 2.385 102 K HA 0.723 5.044 4.320 0.001 0.000 0.248 102 K C -1.482 175.306 176.600 0.314 0.000 0.955 102 K CA -0.522 55.837 56.287 0.121 0.000 0.816 102 K CB 2.380 34.983 32.500 0.172 0.000 1.250 102 K HN 0.518 nan 8.250 nan 0.000 0.434 103 F N -1.899 118.099 119.950 0.080 0.000 2.807 103 F HA 0.417 4.944 4.527 0.001 0.000 0.316 103 F C -1.549 174.335 175.800 0.141 0.000 1.162 103 F CA -1.193 56.874 58.000 0.112 0.000 0.910 103 F CB 1.144 40.172 39.000 0.046 0.000 1.314 103 F HN 0.324 nan 8.300 nan 0.000 0.454 104 E N 1.691 122.101 120.200 0.350 0.000 2.187 104 E HA 0.631 4.982 4.350 0.001 0.000 0.268 104 E C -1.495 175.277 176.600 0.287 0.000 0.896 104 E CA -0.872 55.681 56.400 0.256 0.000 0.766 104 E CB 3.142 33.008 29.700 0.277 0.000 1.142 104 E HN 0.692 nan 8.360 nan 0.000 0.408 105 I N 2.760 123.452 120.570 0.202 0.000 2.410 105 I HA 0.456 4.627 4.170 0.001 0.000 0.286 105 I C 0.533 176.682 176.117 0.052 0.000 1.009 105 I CA 0.240 61.625 61.300 0.140 0.000 1.111 105 I CB 0.544 38.595 38.000 0.084 0.000 1.262 105 I HN 0.783 nan 8.210 nan 0.000 0.443 106 G N 5.126 114.050 108.800 0.206 0.000 2.561 106 G HA2 -0.314 3.647 3.960 0.001 0.000 0.289 106 G HA3 -0.314 3.647 3.960 0.001 0.000 0.289 106 G C 0.724 175.718 174.900 0.157 0.000 1.169 106 G CA 0.275 45.542 45.100 0.278 0.000 0.980 106 G HN 1.132 nan 8.290 nan 0.000 0.550 107 G N 0.226 109.105 108.800 0.131 0.000 3.126 107 G HA2 0.424 4.384 3.960 0.001 0.000 0.224 107 G HA3 0.424 4.384 3.960 0.001 0.000 0.224 107 G C 0.627 175.569 174.900 0.071 0.000 1.142 107 G CA 1.054 46.215 45.100 0.101 0.000 0.759 107 G HN 0.693 nan 8.290 nan 0.000 0.550 108 K N 0.891 121.304 120.400 0.023 0.000 2.322 108 K HA 0.208 4.529 4.320 0.001 0.000 0.283 108 K C -0.686 175.917 176.600 0.005 0.000 1.042 108 K CA -0.638 55.627 56.287 -0.035 0.000 0.958 108 K CB 0.300 32.709 32.500 -0.152 0.000 0.984 108 K HN 0.245 nan 8.250 nan 0.000 0.473 109 H N 2.891 121.875 119.070 -0.143 0.000 2.527 109 H HA 0.202 4.759 4.556 0.001 0.000 0.321 109 H C -1.655 173.462 175.328 -0.352 0.000 1.087 109 H CA 0.027 55.975 56.048 -0.167 0.000 1.337 109 H CB 0.337 30.017 29.762 -0.137 0.000 1.440 109 H HN 0.441 nan 8.280 nan 0.000 0.490 110 Y N 2.600 122.198 120.300 -1.170 0.000 2.376 110 Y HA 0.355 4.906 4.550 0.001 0.000 0.340 110 Y C -0.350 174.859 175.900 -1.152 0.000 0.965 110 Y CA -0.551 56.898 58.100 -1.085 0.000 1.078 110 Y CB 2.152 39.812 38.460 -1.334 0.000 1.193 110 Y HN 0.645 nan 8.280 nan 0.000 0.452 111 S N 5.145 120.509 115.700 -0.560 0.000 2.672 111 S HA 0.705 5.176 4.470 0.001 0.000 0.291 111 S C -1.399 173.086 174.600 -0.190 0.000 1.145 111 S CA -0.458 57.570 58.200 -0.286 0.000 1.013 111 S CB 0.138 63.272 63.200 -0.110 0.000 1.017 111 S HN 0.566 nan 8.310 nan 0.000 0.487 112 I N 4.028 124.511 120.570 -0.146 0.000 2.439 112 I HA 0.350 4.521 4.170 0.001 0.000 0.283 112 I C -0.741 175.355 176.117 -0.034 0.000 1.023 112 I CA -0.747 60.448 61.300 -0.175 0.000 1.100 112 I CB 1.780 39.580 38.000 -0.334 0.000 1.238 112 I HN 0.509 nan 8.210 nan 0.000 0.445 113 D N 6.454 126.858 120.400 0.007 0.000 2.308 113 D HA 0.381 5.022 4.640 0.001 0.000 0.251 113 D C -0.397 175.954 176.300 0.085 0.000 1.127 113 D CA 0.143 54.166 54.000 0.039 0.000 0.876 113 D CB 2.383 43.208 40.800 0.040 0.000 1.176 113 D HN 0.073 nan 8.370 nan 0.000 0.446 114 V N 1.813 121.785 119.914 0.097 0.000 2.789 114 V HA 0.078 4.198 4.120 0.001 0.000 0.311 114 V C 0.078 176.243 176.094 0.119 0.000 1.073 114 V CA -1.122 61.260 62.300 0.138 0.000 0.921 114 V CB 2.337 34.278 31.823 0.196 0.000 1.009 114 V HN 0.423 nan 8.190 nan 0.000 0.426 115 D N 3.356 123.828 120.400 0.121 0.000 2.570 115 D HA -0.072 4.569 4.640 0.001 0.000 0.243 115 D C 1.454 177.821 176.300 0.111 0.000 1.171 115 D CA 0.394 54.456 54.000 0.103 0.000 0.879 115 D CB 0.913 41.776 40.800 0.104 0.000 1.143 115 D HN 0.774 nan 8.370 nan 0.000 0.511 116 K N 3.436 123.887 120.400 0.085 0.000 2.281 116 K HA -0.206 4.115 4.320 0.001 0.000 0.203 116 K C 1.291 177.949 176.600 0.097 0.000 1.046 116 K CA 0.963 57.300 56.287 0.084 0.000 0.938 116 K CB 0.029 32.559 32.500 0.051 0.000 0.737 116 K HN 0.292 nan 8.250 nan 0.000 0.458 117 K N 0.909 121.366 120.400 0.095 0.000 2.209 117 K HA -0.116 4.205 4.320 0.001 0.000 0.204 117 K C 1.485 178.168 176.600 0.138 0.000 1.048 117 K CA 1.410 57.756 56.287 0.099 0.000 0.940 117 K CB 0.027 32.579 32.500 0.087 0.000 0.729 117 K HN 0.332 nan 8.250 nan 0.000 0.451 118 Q N 0.750 120.657 119.800 0.178 0.000 2.222 118 Q HA 0.135 4.476 4.340 0.001 0.000 0.206 118 Q C 1.423 177.585 176.000 0.269 0.000 0.877 118 Q CA -0.223 55.749 55.803 0.281 0.000 0.958 118 Q CB 0.241 29.150 28.738 0.284 0.000 1.075 118 Q HN 0.281 nan 8.270 nan 0.000 0.483 119 L N 0.583 121.918 121.223 0.187 0.000 2.051 119 L HA -0.331 4.010 4.340 0.001 0.000 0.214 119 L C 2.376 179.309 176.870 0.105 0.000 1.076 119 L CA 1.845 56.794 54.840 0.181 0.000 0.758 119 L CB -0.116 42.036 42.059 0.155 0.000 0.890 119 L HN 0.232 nan 8.230 nan 0.000 0.433 120 E N -0.948 119.264 120.200 0.020 0.000 2.160 120 E HA -0.287 4.063 4.350 0.001 0.000 0.195 120 E C 1.764 178.286 176.600 -0.129 0.000 0.991 120 E CA 1.935 58.270 56.400 -0.107 0.000 0.810 120 E CB -0.500 29.068 29.700 -0.219 0.000 0.742 120 E HN 0.838 nan 8.360 nan 0.000 0.466 121 H N -1.382 117.784 119.070 0.160 0.000 2.355 121 H HA 0.144 4.701 4.556 0.001 0.000 0.303 121 H C 2.246 177.751 175.328 0.295 0.000 1.061 121 H CA 1.374 57.590 56.048 0.281 0.000 1.368 121 H CB 0.054 30.001 29.762 0.307 0.000 1.412 121 H HN 0.193 nan 8.280 nan 0.000 0.523 122 V N 2.030 122.146 119.914 0.337 0.000 2.594 122 V HA -0.245 3.875 4.120 0.001 0.000 0.253 122 V C 2.255 178.233 176.094 -0.193 0.000 1.069 122 V CA 1.962 64.340 62.300 0.130 0.000 1.082 122 V CB -0.505 31.471 31.823 0.256 0.000 0.680 122 V HN 0.525 nan 8.190 nan 0.000 0.469 123 K N 0.222 120.477 120.400 -0.241 0.000 2.148 123 K HA -0.200 4.120 4.320 0.001 0.000 0.204 123 K C 1.498 177.960 176.600 -0.231 0.000 1.050 123 K CA 1.898 57.929 56.287 -0.427 0.000 0.942 123 K CB -0.327 31.991 32.500 -0.304 0.000 0.724 123 K HN 0.338 nan 8.250 nan 0.000 0.446 124 D N 1.288 121.618 120.400 -0.118 0.000 2.117 124 D HA -0.129 4.511 4.640 0.001 0.000 0.198 124 D C 1.912 178.077 176.300 -0.225 0.000 0.982 124 D CA 0.746 54.702 54.000 -0.074 0.000 0.828 124 D CB -0.198 40.668 40.800 0.110 0.000 0.967 124 D HN 0.162 nan 8.370 nan 0.000 0.464 125 L N 0.194 121.169 121.223 -0.414 0.000 2.017 125 L HA -0.195 4.146 4.340 0.001 0.000 0.208 125 L C 2.228 178.809 176.870 -0.481 0.000 1.073 125 L CA 1.535 55.976 54.840 -0.665 0.000 0.745 125 L CB -0.935 40.433 42.059 -1.152 0.000 0.894 125 L HN 0.034 nan 8.230 nan 0.000 0.432 126 Y N 0.709 120.702 120.300 -0.513 0.000 2.081 126 Y HA -0.330 4.221 4.550 0.001 0.000 0.280 126 Y C 2.439 178.060 175.900 -0.466 0.000 1.163 126 Y CA 2.382 60.212 58.100 -0.449 0.000 1.135 126 Y CB -0.327 37.811 38.460 -0.536 0.000 0.970 126 Y HN 0.215 nan 8.280 nan 0.000 0.498 127 K N -0.165 119.879 120.400 -0.593 0.000 2.057 127 K HA -0.151 4.169 4.320 0.001 0.000 0.207 127 K C 2.379 178.361 176.600 -1.030 0.000 1.049 127 K CA 1.179 56.923 56.287 -0.904 0.000 0.931 127 K CB -0.435 31.478 32.500 -0.979 0.000 0.714 127 K HN 0.419 nan 8.250 nan 0.000 0.440 128 A N 1.603 123.968 122.820 -0.759 0.000 1.855 128 A HA -0.121 4.200 4.320 0.001 0.000 0.215 128 A C 2.148 179.366 177.584 -0.610 0.000 1.191 128 A CA 1.200 52.922 52.037 -0.525 0.000 0.613 128 A CB -0.700 18.043 19.000 -0.430 0.000 0.829 128 A HN 0.149 nan 8.150 nan 0.000 0.442 129 L N -1.112 119.724 121.223 -0.645 0.000 2.131 129 L HA -0.180 4.161 4.340 0.001 0.000 0.210 129 L C 2.538 179.071 176.870 -0.561 0.000 1.092 129 L CA 0.817 55.275 54.840 -0.638 0.000 0.759 129 L CB -0.521 41.175 42.059 -0.604 0.000 0.903 129 L HN 0.361 nan 8.230 nan 0.000 0.435 130 L N 0.058 120.929 121.223 -0.585 0.000 2.046 130 L HA -0.145 4.196 4.340 0.001 0.000 0.208 130 L C 2.654 179.294 176.870 -0.383 0.000 1.077 130 L CA 2.035 56.562 54.840 -0.522 0.000 0.747 130 L CB -0.744 40.886 42.059 -0.716 0.000 0.896 130 L HN 0.156 nan 8.230 nan 0.000 0.432 131 A N -0.887 121.729 122.820 -0.340 0.000 1.929 131 A HA -0.114 4.207 4.320 0.001 0.000 0.216 131 A C 2.269 179.739 177.584 -0.190 0.000 1.176 131 A CA 1.568 53.556 52.037 -0.081 0.000 0.628 131 A CB -0.633 18.510 19.000 0.239 0.000 0.816 131 A HN 0.432 nan 8.150 nan 0.000 0.444 132 I N -0.268 119.985 120.570 -0.528 0.000 2.163 132 I HA -0.269 3.902 4.170 0.001 0.000 0.240 132 I C 3.016 178.725 176.117 -0.679 0.000 1.081 132 I CA 1.090 61.806 61.300 -0.974 0.000 1.353 132 I CB -0.426 36.800 38.000 -1.291 0.000 1.054 132 I HN 0.356 nan 8.210 nan 0.000 0.407 133 A N 0.417 122.939 122.820 -0.497 0.000 1.908 133 A HA -0.300 4.021 4.320 0.001 0.000 0.218 133 A C 2.269 179.734 177.584 -0.198 0.000 1.181 133 A CA 2.235 54.078 52.037 -0.325 0.000 0.627 133 A CB -0.709 18.120 19.000 -0.286 0.000 0.818 133 A HN 0.547 nan 8.150 nan 0.000 0.445 134 E N -0.378 119.713 120.200 -0.182 0.000 2.047 134 E HA -0.248 4.102 4.350 0.001 0.000 0.191 134 E C 2.016 178.632 176.600 0.026 0.000 0.987 134 E CA 1.577 57.927 56.400 -0.084 0.000 0.799 134 E CB -0.116 29.535 29.700 -0.082 0.000 0.752 134 E HN 0.435 nan 8.360 nan 0.000 0.449 135 K N 0.640 121.049 120.400 0.015 0.000 2.063 135 K HA -0.193 4.128 4.320 0.001 0.000 0.208 135 K C 2.120 178.792 176.600 0.119 0.000 1.048 135 K CA 1.870 58.230 56.287 0.122 0.000 0.928 135 K CB -0.052 32.548 32.500 0.167 0.000 0.713 135 K HN 0.226 nan 8.250 nan 0.000 0.442 136 Q N -1.418 118.397 119.800 0.025 0.000 2.079 136 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 136 Q C 1.943 177.974 176.000 0.052 0.000 0.974 136 Q CA 1.729 57.557 55.803 0.041 0.000 0.840 136 Q CB -0.295 28.406 28.738 -0.063 0.000 0.898 136 Q HN 0.448 nan 8.270 nan 0.000 0.430 137 Y N 1.586 121.840 120.300 -0.077 0.000 2.145 137 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 137 Y C 2.151 177.997 175.900 -0.090 0.000 1.145 137 Y CA 1.853 59.901 58.100 -0.087 0.000 1.148 137 Y CB 0.091 38.492 38.460 -0.099 0.000 0.981 137 Y HN 0.067 nan 8.280 nan 0.000 0.507 138 E N -0.600 119.682 120.200 0.137 0.000 2.077 138 E HA -0.145 4.205 4.350 0.001 0.000 0.193 138 E C 2.387 178.895 176.600 -0.154 0.000 0.989 138 E CA 1.185 57.596 56.400 0.019 0.000 0.800 138 E CB -0.591 29.166 29.700 0.096 0.000 0.746 138 E HN 0.637 nan 8.360 nan 0.000 0.452 139 G N 0.320 109.099 108.800 -0.035 0.000 2.422 139 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 139 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 139 G C 1.460 176.257 174.900 -0.171 0.000 1.146 139 G CA 0.429 45.532 45.100 0.005 0.000 0.769 139 G HN 0.155 nan 8.290 nan 0.000 0.547 140 Q N 0.288 119.972 119.800 -0.194 0.000 2.226 140 Q HA 0.005 4.346 4.340 0.001 0.000 0.204 140 Q C 1.269 177.026 176.000 -0.405 0.000 0.975 140 Q CA 0.720 56.370 55.803 -0.256 0.000 0.866 140 Q CB -0.102 28.481 28.738 -0.259 0.000 0.915 140 Q HN 0.347 nan 8.270 nan 0.000 0.440 144 E N 0.864 120.893 120.200 -0.285 0.000 2.049 144 E HA -0.218 4.133 4.350 0.001 0.000 0.198 144 E C 1.843 178.383 176.600 -0.100 0.000 1.007 144 E CA 2.172 58.435 56.400 -0.228 0.000 0.809 144 E CB -0.098 29.399 29.700 -0.339 0.000 0.749 144 E HN 0.318 nan 8.360 nan 0.000 0.450 145 F N 0.786 120.675 119.950 -0.101 0.000 2.161 145 F HA -0.141 4.387 4.527 0.001 0.000 0.300 145 F C 2.456 178.267 175.800 0.018 0.000 1.089 145 F CA 0.860 58.833 58.000 -0.044 0.000 1.282 145 F CB -1.255 37.709 39.000 -0.060 0.000 1.010 145 F HN 0.009 nan 8.300 nan 0.000 0.485 146 A N 0.440 123.352 122.820 0.153 0.000 1.908 146 A HA -0.208 4.112 4.320 0.001 0.000 0.218 146 A C 2.207 179.958 177.584 0.278 0.000 1.181 146 A CA 2.011 54.104 52.037 0.093 0.000 0.627 146 A CB -0.752 18.066 19.000 -0.304 0.000 0.818 146 A HN 0.355 nan 8.150 nan 0.000 0.445 147 N N 0.037 118.814 118.700 0.129 0.000 2.135 147 N HA -0.062 4.679 4.740 0.001 0.000 0.186 147 N C 1.966 177.482 175.510 0.011 0.000 1.027 147 N CA 1.501 54.604 53.050 0.088 0.000 0.849 147 N CB -0.605 37.902 38.487 0.033 0.000 1.002 147 N HN 0.395 nan 8.380 nan 0.000 0.425 148 S N 0.786 116.485 115.700 -0.001 0.000 2.383 148 S HA -0.069 4.401 4.470 0.001 0.000 0.229 148 S C 2.122 176.589 174.600 -0.222 0.000 1.030 148 S CA 1.042 59.166 58.200 -0.126 0.000 1.002 148 S CB -0.206 62.991 63.200 -0.005 0.000 0.829 148 S HN 0.311 nan 8.310 nan 0.000 0.467 149 S N 1.496 117.206 115.700 0.017 0.000 2.383 149 S HA 0.017 4.487 4.470 0.001 0.000 0.227 149 S C 1.783 176.289 174.600 -0.158 0.000 1.026 149 S CA 0.743 58.964 58.200 0.035 0.000 0.981 149 S CB -0.395 62.883 63.200 0.129 0.000 0.818 149 S HN 0.432 nan 8.310 nan 0.000 0.472 150 L N 2.285 123.383 121.223 -0.209 0.000 1.989 150 L HA -0.202 4.139 4.340 0.001 0.000 0.211 150 L C 1.890 178.631 176.870 -0.215 0.000 1.071 150 L CA 1.532 56.170 54.840 -0.337 0.000 0.749 150 L CB -0.521 41.401 42.059 -0.228 0.000 0.890 150 L HN 0.193 nan 8.230 nan 0.000 0.431 151 N N -0.699 117.890 118.700 -0.184 0.000 2.149 151 N HA -0.226 4.515 4.740 0.001 0.000 0.188 151 N C 1.772 177.200 175.510 -0.137 0.000 1.019 151 N CA 1.497 54.444 53.050 -0.172 0.000 0.857 151 N CB -0.725 37.630 38.487 -0.220 0.000 0.997 151 N HN 0.505 nan 8.380 nan 0.000 0.426 152 H N 0.471 119.500 119.070 -0.069 0.000 2.387 152 H HA 0.101 4.657 4.556 0.001 0.000 0.299 152 H C 1.986 177.265 175.328 -0.082 0.000 1.090 152 H CA 1.028 57.038 56.048 -0.064 0.000 1.332 152 H CB -0.260 29.468 29.762 -0.057 0.000 1.386 152 H HN 0.181 nan 8.280 nan 0.000 0.516 153 S N 0.106 115.797 115.700 -0.016 0.000 2.402 153 S HA -0.071 4.400 4.470 0.001 0.000 0.229 153 S C 2.556 177.123 174.600 -0.054 0.000 1.021 153 S CA 0.813 58.973 58.200 -0.067 0.000 0.974 153 S CB -0.195 62.913 63.200 -0.153 0.000 0.800 153 S HN 0.110 nan 8.310 nan 0.000 0.484 154 V N 1.987 121.864 119.914 -0.061 0.000 2.261 154 V HA -0.187 3.934 4.120 0.001 0.000 0.246 154 V C 2.551 178.636 176.094 -0.016 0.000 1.047 154 V CA 2.148 64.423 62.300 -0.042 0.000 1.015 154 V CB -1.487 30.309 31.823 -0.045 0.000 0.642 154 V HN 0.488 nan 8.190 nan 0.000 0.446 155 T N 0.525 115.077 114.554 -0.002 0.000 2.665 155 T HA -0.207 4.143 4.350 0.001 0.000 0.268 155 T C 1.812 176.518 174.700 0.010 0.000 1.035 155 T CA 2.053 64.162 62.100 0.015 0.000 1.151 155 T CB -0.329 68.566 68.868 0.046 0.000 0.862 155 T HN 0.340 nan 8.240 nan 0.000 0.438 156 I N 0.464 121.038 120.570 0.007 0.000 2.252 156 I HA -0.081 4.090 4.170 0.001 0.000 0.245 156 I C 2.100 178.213 176.117 -0.007 0.000 1.102 156 I CA 1.235 62.533 61.300 -0.003 0.000 1.385 156 I CB -0.356 37.638 38.000 -0.011 0.000 1.064 156 I HN 0.204 nan 8.210 nan 0.000 0.414 157 L N 0.715 121.931 121.223 -0.011 0.000 2.395 157 L HA 0.087 4.428 4.340 0.001 0.000 0.218 157 L C 1.478 178.347 176.870 -0.002 0.000 1.130 157 L CA -0.170 54.664 54.840 -0.009 0.000 0.826 157 L CB -0.996 41.052 42.059 -0.018 0.000 0.941 157 L HN 0.207 nan 8.230 nan 0.000 0.451 158 G N 0.720 109.520 108.800 -0.000 0.000 2.281 158 G HA2 0.132 4.093 3.960 0.001 0.000 0.236 158 G HA3 0.132 4.093 3.960 0.001 0.000 0.236 158 G C 0.835 175.739 174.900 0.006 0.000 1.053 158 G CA 0.139 45.242 45.100 0.005 0.000 0.874 158 G HN 0.440 nan 8.290 nan 0.000 0.450 159 G N 1.430 110.236 108.800 0.009 0.000 2.601 159 G HA2 -0.125 3.835 3.960 0.001 0.000 0.276 159 G HA3 -0.125 3.835 3.960 0.001 0.000 0.276 159 G C 0.695 175.599 174.900 0.007 0.000 0.099 159 G CA 0.573 45.678 45.100 0.008 0.000 1.165 159 G HN 0.792 nan 8.290 nan 0.000 0.553 160 L N 2.655 123.883 121.223 0.008 0.000 3.194 160 L HA 0.923 5.264 4.340 0.001 0.000 0.183 160 L C 1.462 178.335 176.870 0.006 0.000 1.359 160 L CA 0.451 55.295 54.840 0.007 0.000 1.759 160 L CB -0.457 41.608 42.059 0.009 0.000 1.854 160 L HN 1.059 nan 8.230 nan 0.000 0.906 167 V N 2.902 122.837 119.914 0.035 0.000 2.250 167 V HA -0.156 3.965 4.120 0.001 0.000 0.250 167 V C -0.776 175.368 176.094 0.084 0.000 1.060 167 V CA 2.091 64.419 62.300 0.047 0.000 1.030 167 V CB -1.171 30.662 31.823 0.016 0.000 0.643 167 V HN 0.508 nan 8.190 nan 0.000 0.445 168 P HA -0.124 nan 4.420 nan 0.000 0.217 168 P C 1.674 179.071 177.300 0.162 0.000 1.151 168 P CA 1.172 64.337 63.100 0.107 0.000 0.828 168 P CB 0.010 31.739 31.700 0.049 0.000 0.788 169 Q N -0.231 119.629 119.800 0.100 0.000 2.079 169 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 169 Q C 1.972 178.021 176.000 0.082 0.000 0.974 169 Q CA 2.174 58.026 55.803 0.081 0.000 0.840 169 Q CB -1.542 27.227 28.738 0.051 0.000 0.898 169 Q HN 0.095 nan 8.270 nan 0.000 0.430 170 T N 0.392 114.999 114.554 0.088 0.000 2.788 170 T HA -0.127 4.224 4.350 0.001 0.000 0.268 170 T C 1.278 176.039 174.700 0.101 0.000 1.044 170 T CA 1.233 63.379 62.100 0.077 0.000 1.139 170 T CB -0.467 68.444 68.868 0.072 0.000 0.867 170 T HN 0.402 nan 8.240 nan 0.000 0.454 171 F N 2.071 122.026 119.950 0.008 0.000 2.186 171 F HA 0.061 4.589 4.527 0.001 0.000 0.299 171 F C 2.192 177.998 175.800 0.010 0.000 1.090 171 F CA 1.141 59.145 58.000 0.007 0.000 1.307 171 F CB -0.177 38.825 39.000 0.004 0.000 1.019 171 F HN -0.053 nan 8.300 nan 0.000 0.489 172 K N 0.318 120.680 120.400 -0.063 0.000 1.985 172 K HA -0.202 4.119 4.320 0.001 0.000 0.210 172 K C 1.815 178.329 176.600 -0.143 0.000 1.047 172 K CA 2.134 58.337 56.287 -0.140 0.000 0.932 172 K CB -0.448 32.059 32.500 0.011 0.000 0.716 172 K HN 0.165 nan 8.250 nan 0.000 0.439 173 D N 0.946 121.312 120.400 -0.056 0.000 2.104 173 D HA -0.188 4.453 4.640 0.001 0.000 0.194 173 D C 1.856 178.134 176.300 -0.036 0.000 0.994 173 D CA 0.803 54.788 54.000 -0.025 0.000 0.830 173 D CB -0.340 40.463 40.800 0.006 0.000 0.959 173 D HN 0.138 nan 8.370 nan 0.000 0.452 174 L N 1.052 122.239 121.223 -0.061 0.000 2.012 174 L HA -0.142 4.199 4.340 0.001 0.000 0.210 174 L C 2.103 178.916 176.870 -0.095 0.000 1.073 174 L CA 1.726 56.528 54.840 -0.064 0.000 0.748 174 L CB -1.036 40.988 42.059 -0.058 0.000 0.891 174 L HN -0.101 nan 8.230 nan 0.000 0.431 175 S N -1.012 114.563 115.700 -0.209 0.000 2.402 175 S HA -0.213 4.258 4.470 0.001 0.000 0.229 175 S C 1.792 176.368 174.600 -0.041 0.000 1.021 175 S CA 1.150 59.233 58.200 -0.196 0.000 0.974 175 S CB -0.209 62.759 63.200 -0.387 0.000 0.800 175 S HN 0.520 nan 8.310 nan 0.000 0.484 176 Q N 1.505 121.290 119.800 -0.026 0.000 2.046 176 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 176 Q C 1.981 178.069 176.000 0.147 0.000 0.975 176 Q CA 1.322 57.169 55.803 0.074 0.000 0.836 176 Q CB -0.263 28.504 28.738 0.049 0.000 0.896 176 Q HN 0.276 nan 8.270 nan 0.000 0.428 177 E N -0.036 120.221 120.200 0.095 0.000 2.065 177 E HA -0.232 4.119 4.350 0.001 0.000 0.201 177 E C 2.019 178.716 176.600 0.162 0.000 1.016 177 E CA 1.574 58.047 56.400 0.121 0.000 0.818 177 E CB -0.873 28.869 29.700 0.069 0.000 0.749 177 E HN 0.373 nan 8.360 nan 0.000 0.453 178 S N -0.126 115.642 115.700 0.114 0.000 2.370 178 S HA -0.179 4.292 4.470 0.001 0.000 0.226 178 S C 1.920 176.645 174.600 0.210 0.000 1.033 178 S CA 1.172 59.449 58.200 0.128 0.000 1.011 178 S CB -0.401 62.836 63.200 0.063 0.000 0.852 178 S HN 0.262 nan 8.310 nan 0.000 0.457 179 F N 2.539 122.527 119.950 0.062 0.000 2.102 179 F HA -0.078 4.450 4.527 0.001 0.000 0.298 179 F C 1.956 177.812 175.800 0.094 0.000 1.105 179 F CA 2.115 60.148 58.000 0.056 0.000 1.239 179 F CB -0.630 38.379 39.000 0.015 0.000 0.991 179 F HN 0.226 nan 8.300 nan 0.000 0.474 180 D N -0.409 120.092 120.400 0.168 0.000 2.144 180 D HA -0.257 4.384 4.640 0.001 0.000 0.199 180 D C 2.109 178.467 176.300 0.097 0.000 0.984 180 D CA 1.208 55.259 54.000 0.086 0.000 0.834 180 D CB -0.832 40.064 40.800 0.159 0.000 0.955 180 D HN 0.512 nan 8.370 nan 0.000 0.465 181 W N 1.418 122.733 121.300 0.025 0.000 2.378 181 W HA -0.108 4.553 4.660 0.001 0.000 0.313 181 W C 1.909 178.483 176.519 0.092 0.000 1.197 181 W CA 0.685 58.100 57.345 0.117 0.000 1.304 181 W CB -0.540 28.965 29.460 0.074 0.000 1.148 181 W HN -0.025 nan 8.180 nan 0.000 0.494 182 L N 0.476 121.813 121.223 0.191 0.000 2.046 182 L HA -0.291 4.049 4.340 0.001 0.000 0.208 182 L C 2.847 179.625 176.870 -0.153 0.000 1.077 182 L CA 1.967 56.826 54.840 0.032 0.000 0.747 182 L CB -1.037 41.006 42.059 -0.028 0.000 0.896 182 L HN 0.109 nan 8.230 nan 0.000 0.432 183 Q N -0.063 119.517 119.800 -0.366 0.000 1.990 183 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 183 Q C 2.187 178.012 176.000 -0.291 0.000 0.980 183 Q CA 1.747 57.255 55.803 -0.492 0.000 0.832 183 Q CB -0.313 28.001 28.738 -0.706 0.000 0.897 183 Q HN 0.487 nan 8.270 nan 0.000 0.427 184 G N 0.284 108.963 108.800 -0.203 0.000 2.469 184 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 184 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 184 G C 1.266 175.972 174.900 -0.324 0.000 1.150 184 G CA 1.105 46.080 45.100 -0.207 0.000 0.763 184 G HN 0.466 nan 8.290 nan 0.000 0.561 185 H N -1.566 117.320 119.070 -0.306 0.000 2.428 185 H HA -0.047 4.510 4.556 0.001 0.000 0.296 185 H C 2.185 177.456 175.328 -0.096 0.000 1.062 185 H CA 1.252 57.160 56.048 -0.232 0.000 1.350 185 H CB -0.044 29.613 29.762 -0.176 0.000 1.403 185 H HN 0.477 nan 8.280 nan 0.000 0.533 186 Y N 0.948 121.168 120.300 -0.133 0.000 2.181 186 Y HA -0.306 4.244 4.550 0.001 0.000 0.288 186 Y C 1.859 177.665 175.900 -0.156 0.000 1.146 186 Y CA 1.458 59.454 58.100 -0.173 0.000 1.164 186 Y CB -0.437 37.804 38.460 -0.364 0.000 0.982 186 Y HN 0.022 nan 8.280 nan 0.000 0.515 187 Y N 0.247 120.452 120.300 -0.157 0.000 2.286 187 Y HA -0.033 4.518 4.550 0.001 0.000 0.293 187 Y C 2.513 178.186 175.900 -0.378 0.000 1.124 187 Y CA 1.206 59.150 58.100 -0.260 0.000 1.178 187 Y CB -0.740 37.639 38.460 -0.134 0.000 1.010 187 Y HN 0.096 nan 8.280 nan 0.000 0.536 188 K N -0.736 119.439 120.400 -0.375 0.000 2.057 188 K HA -0.177 4.143 4.320 0.001 0.000 0.206 188 K C 1.130 177.287 176.600 -0.738 0.000 1.050 188 K CA 1.869 57.720 56.287 -0.727 0.000 0.935 188 K CB -0.317 31.440 32.500 -1.239 0.000 0.715 188 K HN 0.351 nan 8.250 nan 0.000 0.439 189 W N 0.333 121.551 121.300 -0.137 0.000 3.177 189 W HA 0.204 4.864 4.660 0.001 0.000 0.309 189 W C 0.137 176.572 176.519 -0.141 0.000 1.224 189 W CA -0.774 56.503 57.345 -0.114 0.000 1.718 189 W CB 0.496 29.906 29.460 -0.083 0.000 1.078 189 W HN -0.109 nan 8.180 nan 0.000 0.618 190 N N 2.057 120.696 118.700 -0.103 0.000 3.040 190 N HA 0.032 4.772 4.740 0.001 0.000 0.305 190 N C -0.142 175.273 175.510 -0.158 0.000 1.611 190 N CA -0.098 52.853 53.050 -0.165 0.000 1.049 190 N CB 0.133 38.359 38.487 -0.435 0.000 1.342 190 N HN 0.383 nan 8.380 nan 0.000 0.497 191 Q N -0.283 119.433 119.800 -0.140 0.000 2.395 191 Q HA 0.125 4.466 4.340 0.001 0.000 0.271 191 Q C 0.229 176.097 176.000 -0.219 0.000 1.026 191 Q CA 0.291 55.937 55.803 -0.262 0.000 0.900 191 Q CB 1.416 29.899 28.738 -0.425 0.000 1.266 191 Q HN 0.077 nan 8.270 nan 0.000 0.430 192 K N 0.715 120.988 120.400 -0.211 0.000 2.202 192 K HA 0.033 4.354 4.320 0.001 0.000 0.201 192 K C -0.005 176.585 176.600 -0.017 0.000 1.051 192 K CA 0.484 56.725 56.287 -0.077 0.000 0.977 192 K CB 0.431 32.878 32.500 -0.088 0.000 0.792 192 K HN 0.640 nan 8.250 nan 0.000 0.469 193 D N -0.596 119.684 120.400 -0.200 0.000 2.233 193 D HA 0.130 4.770 4.640 0.001 0.000 0.240 193 D C -0.904 175.208 176.300 -0.313 0.000 1.074 193 D CA -0.348 53.601 54.000 -0.086 0.000 0.838 193 D CB 0.850 41.614 40.800 -0.061 0.000 1.124 193 D HN -0.063 nan 8.370 nan 0.000 0.475 194 F N 1.424 121.451 119.950 0.128 0.000 2.805 194 F HA 0.274 4.802 4.527 0.001 0.000 0.317 194 F C 1.872 177.749 175.800 0.128 0.000 1.146 194 F CA -0.634 57.382 58.000 0.026 0.000 1.265 194 F CB 1.160 39.938 39.000 -0.371 0.000 0.992 194 F HN 0.517 nan 8.300 nan 0.000 0.511 195 G N 0.279 109.208 108.800 0.215 0.000 2.442 195 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 195 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 195 G C 1.805 176.680 174.900 -0.042 0.000 1.141 195 G CA 1.307 46.394 45.100 -0.023 0.000 0.763 195 G HN 0.428 nan 8.290 nan 0.000 0.554 196 S N 0.156 115.903 115.700 0.078 0.000 2.447 196 S HA 0.018 4.489 4.470 0.001 0.000 0.233 196 S C 1.968 176.497 174.600 -0.119 0.000 1.006 196 S CA 0.780 58.962 58.200 -0.029 0.000 0.957 196 S CB -0.420 62.717 63.200 -0.104 0.000 0.773 196 S HN 0.215 nan 8.310 nan 0.000 0.507 197 F N 0.823 120.705 119.950 -0.114 0.000 2.128 197 F HA 0.167 4.694 4.527 0.001 0.000 0.295 197 F C 2.262 177.966 175.800 -0.160 0.000 1.100 197 F CA 0.574 58.483 58.000 -0.151 0.000 1.260 197 F CB -0.897 37.978 39.000 -0.207 0.000 1.009 197 F HN 0.113 nan 8.300 nan 0.000 0.476 198 Y N 0.143 120.456 120.300 0.021 0.000 2.163 198 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 198 Y C 2.478 178.403 175.900 0.042 0.000 1.136 198 Y CA 1.527 59.610 58.100 -0.029 0.000 1.147 198 Y CB -0.960 37.338 38.460 -0.270 0.000 0.987 198 Y HN 0.072 nan 8.280 nan 0.000 0.509 199 E N 0.383 120.661 120.200 0.129 0.000 2.130 199 E HA -0.280 4.071 4.350 0.001 0.000 0.196 199 E C 2.200 178.821 176.600 0.034 0.000 0.998 199 E CA 1.617 58.115 56.400 0.163 0.000 0.806 199 E CB -0.076 29.702 29.700 0.131 0.000 0.738 199 E HN 0.330 nan 8.360 nan 0.000 0.459 200 K N -0.895 119.434 120.400 -0.119 0.000 2.103 200 K HA -0.144 4.177 4.320 0.001 0.000 0.204 200 K C 1.267 177.640 176.600 -0.379 0.000 1.052 200 K CA 1.226 57.312 56.287 -0.336 0.000 0.945 200 K CB 0.076 32.206 32.500 -0.617 0.000 0.722 200 K HN 0.194 nan 8.250 nan 0.000 0.443 201 Y N -0.660 119.637 120.300 -0.005 0.000 2.524 201 Y HA 0.097 4.647 4.550 0.001 0.000 0.270 201 Y C 1.660 177.602 175.900 0.069 0.000 1.094 201 Y CA -0.114 57.986 58.100 -0.001 0.000 1.276 201 Y CB 0.279 38.704 38.460 -0.058 0.000 1.130 201 Y HN -0.043 nan 8.280 nan 0.000 0.536 202 I N -0.235 120.504 120.570 0.282 0.000 2.406 202 I HA -0.137 4.033 4.170 0.001 0.000 0.249 202 I C 0.983 177.228 176.117 0.214 0.000 1.122 202 I CA 0.408 61.892 61.300 0.306 0.000 1.431 202 I CB -0.740 37.517 38.000 0.428 0.000 1.087 202 I HN 0.065 nan 8.210 nan 0.000 0.424 203 N N 0.000 118.796 118.700 0.159 0.000 1.763 203 N HA 0.000 4.741 4.740 0.001 0.000 0.220 203 N CA 0.000 53.109 53.050 0.098 0.000 0.885 203 N CB 0.000 38.525 38.487 0.064 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667