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 2bd4_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.050 122.995 119.914 0.052 0.000 2.567 17 V HA 0.721 4.840 4.120 -0.001 0.000 0.289 17 V C 1.327 177.454 176.094 0.054 0.000 1.049 17 V CA 0.812 63.143 62.300 0.050 0.000 0.969 17 V CB 1.267 33.119 31.823 0.049 0.000 0.995 17 V HN 1.649 nan 8.190 nan 0.000 0.471 18 G N 3.366 112.198 108.800 0.053 0.000 2.225 18 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.267 18 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.267 18 G C 0.478 175.423 174.900 0.074 0.000 1.024 18 G CA 0.169 45.305 45.100 0.060 0.000 0.784 18 G HN 1.333 nan 8.290 nan 0.000 0.507 19 G N -1.123 107.717 108.800 0.068 0.000 2.535 19 G HA2 0.858 4.818 3.960 -0.001 0.000 0.303 19 G HA3 0.858 4.818 3.960 -0.001 0.000 0.303 19 G C 0.239 175.186 174.900 0.078 0.000 1.237 19 G CA 0.522 45.670 45.100 0.080 0.000 0.986 19 G HN 1.333 nan 8.290 nan 0.000 0.494 20 T N -2.526 112.081 114.554 0.089 0.000 2.916 20 T HA 0.532 4.882 4.350 -0.001 0.000 0.292 20 T C -0.410 174.328 174.700 0.063 0.000 1.055 20 T CA -0.752 61.393 62.100 0.076 0.000 1.009 20 T CB 2.265 71.187 68.868 0.090 0.000 1.118 20 T HN 0.556 nan 8.240 nan 0.000 0.497 21 E N 0.826 121.062 120.200 0.060 0.000 2.366 21 E HA 0.427 4.776 4.350 -0.001 0.000 0.266 21 E C 0.216 176.875 176.600 0.099 0.000 1.015 21 E CA -0.636 55.806 56.400 0.070 0.000 0.906 21 E CB 0.476 30.234 29.700 0.096 0.000 0.979 21 E HN 0.854 nan 8.360 nan 0.000 0.443 22 A N 3.663 126.561 122.820 0.129 0.000 2.407 22 A HA 0.051 4.371 4.320 -0.001 0.000 0.248 22 A C 0.117 177.789 177.584 0.148 0.000 1.082 22 A CA -0.302 51.838 52.037 0.171 0.000 0.785 22 A CB 1.072 20.243 19.000 0.285 0.000 1.020 22 A HN 0.647 nan 8.150 nan 0.000 0.489 23 Q N 1.055 120.848 119.800 -0.012 0.000 2.392 23 Q HA 0.086 4.425 4.340 -0.001 0.000 0.262 23 Q C 1.431 177.363 176.000 -0.112 0.000 1.003 23 Q CA 0.612 56.359 55.803 -0.093 0.000 0.888 23 Q CB 0.614 29.258 28.738 -0.157 0.000 1.260 23 Q HN 0.823 nan 8.270 nan 0.000 0.435 24 R N 1.358 121.729 120.500 -0.215 0.000 2.170 24 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 24 R C 0.876 177.206 176.300 0.050 0.000 1.145 24 R CA 2.082 58.078 56.100 -0.174 0.000 0.984 24 R CB 0.027 30.251 30.300 -0.127 0.000 0.869 24 R HN 0.846 nan 8.270 nan 0.000 0.455 25 N N -1.643 117.013 118.700 -0.074 0.000 2.234 25 N HA 0.061 4.800 4.740 -0.001 0.000 0.227 25 N C 0.403 175.742 175.510 -0.286 0.000 1.151 25 N CA -0.122 52.835 53.050 -0.155 0.000 0.865 25 N CB 0.701 39.032 38.487 -0.260 0.000 1.066 25 N HN -0.124 nan 8.380 nan 0.000 0.515 26 S N -0.458 114.990 115.700 -0.420 0.000 2.387 26 S HA 0.051 4.521 4.470 -0.001 0.000 0.226 26 S C -0.298 173.682 174.600 -1.034 0.000 1.026 26 S CA 0.640 58.295 58.200 -0.908 0.000 0.972 26 S CB -0.169 62.204 63.200 -1.378 0.000 0.814 26 S HN 0.620 nan 8.310 nan 0.000 0.477 27 W N 1.698 122.883 121.300 -0.192 0.000 1.890 27 W HA 0.372 5.031 4.660 -0.001 0.000 0.293 27 W C -2.267 174.228 176.519 -0.039 0.000 0.895 27 W CA -1.494 55.724 57.345 -0.213 0.000 1.968 27 W CB 0.537 29.825 29.460 -0.287 0.000 2.198 27 W HN 0.072 nan 8.180 nan 0.000 0.401 28 P HA -0.137 nan 4.420 nan 0.000 0.234 28 P C 1.373 178.771 177.300 0.164 0.000 1.167 28 P CA 1.330 64.506 63.100 0.128 0.000 0.763 28 P CB 0.267 31.988 31.700 0.035 0.000 0.835 29 S N -1.858 113.964 115.700 0.203 0.000 2.558 29 S HA -0.005 4.465 4.470 -0.001 0.000 0.217 29 S C 1.091 175.818 174.600 0.212 0.000 0.975 29 S CA -0.298 58.018 58.200 0.194 0.000 0.912 29 S CB -0.727 62.592 63.200 0.199 0.000 0.776 29 S HN 0.069 nan 8.310 nan 0.000 0.526 30 Q N 1.932 121.884 119.800 0.254 0.000 2.311 30 Q HA 0.452 4.792 4.340 -0.001 0.000 0.272 30 Q C -0.378 175.793 176.000 0.285 0.000 1.012 30 Q CA -0.209 55.739 55.803 0.242 0.000 0.891 30 Q CB 0.288 29.139 28.738 0.188 0.000 1.201 30 Q HN 0.618 nan 8.270 nan 0.000 0.391 31 I N -0.060 120.684 120.570 0.289 0.000 2.957 31 I HA 0.679 4.849 4.170 -0.001 0.000 0.310 31 I C -0.732 175.618 176.117 0.389 0.000 1.063 31 I CA -0.772 60.697 61.300 0.282 0.000 1.033 31 I CB 2.374 40.461 38.000 0.144 0.000 1.230 31 I HN 0.453 nan 8.210 nan 0.000 0.447 32 S N 3.566 119.381 115.700 0.193 0.000 2.437 32 S HA 0.683 5.153 4.470 -0.001 0.000 0.305 32 S C -0.885 173.723 174.600 0.013 0.000 1.109 32 S CA -0.564 57.694 58.200 0.096 0.000 1.099 32 S CB 0.582 63.598 63.200 -0.306 0.000 1.004 32 S HN 0.732 nan 8.310 nan 0.000 0.475 33 L N 5.653 126.862 121.223 -0.024 0.000 2.264 33 L HA 0.565 4.904 4.340 -0.001 0.000 0.289 33 L C -0.457 176.367 176.870 -0.076 0.000 1.044 33 L CA 0.408 55.222 54.840 -0.043 0.000 0.807 33 L CB 1.114 43.155 42.059 -0.029 0.000 1.192 33 L HN 0.761 nan 8.230 nan 0.000 0.425 34 Q N 3.846 123.659 119.800 0.022 0.000 2.413 34 Q HA 0.449 4.789 4.340 -0.001 0.000 0.276 34 Q C -1.427 174.763 176.000 0.316 0.000 1.099 34 Q CA -0.691 55.168 55.803 0.093 0.000 0.814 34 Q CB 2.598 31.388 28.738 0.088 0.000 1.379 34 Q HN 0.706 nan 8.270 nan 0.000 0.436 35 Y N -1.920 118.543 120.300 0.273 0.000 3.258 35 Y HA 0.380 4.929 4.550 -0.002 0.000 0.311 35 Y C 1.376 177.327 175.900 0.085 0.000 1.587 35 Y CA -0.359 57.880 58.100 0.233 0.000 0.925 35 Y CB -0.415 38.093 38.460 0.081 0.000 1.323 35 Y HN 0.600 nan 8.280 nan 0.000 0.719 36 S N -0.185 115.428 115.700 -0.143 0.000 2.523 36 S HA -0.103 4.366 4.470 -0.001 0.000 0.264 36 S C 0.549 175.048 174.600 -0.167 0.000 0.978 36 S CA 0.679 58.795 58.200 -0.139 0.000 0.963 36 S CB -1.714 61.438 63.200 -0.079 0.000 0.737 36 S HN 0.880 nan 8.310 nan 0.000 0.528 37 S N -1.055 114.511 115.700 -0.223 0.000 2.851 37 S HA 0.793 5.262 4.470 -0.001 0.000 0.317 37 S C -1.467 172.897 174.600 -0.394 0.000 1.144 37 S CA -1.266 56.818 58.200 -0.194 0.000 0.862 37 S CB 0.412 63.570 63.200 -0.069 0.000 1.259 37 S HN 0.435 nan 8.310 nan 0.000 0.564 38 W N -0.066 121.151 121.300 -0.138 0.000 2.736 38 W HA 0.761 5.421 4.660 0.001 0.000 0.335 38 W C -0.300 176.063 176.519 -0.259 0.000 1.059 38 W CA -0.554 56.676 57.345 -0.191 0.000 1.226 38 W CB 2.191 31.573 29.460 -0.130 0.000 1.416 38 W HN 0.959 nan 8.180 nan 0.000 0.505 39 A N 1.861 124.533 122.820 -0.246 0.000 2.331 39 A HA 0.463 4.782 4.320 -0.001 0.000 0.320 39 A C -1.261 176.185 177.584 -0.230 0.000 1.138 39 A CA -0.791 51.042 52.037 -0.340 0.000 0.790 39 A CB 0.405 18.994 19.000 -0.686 0.000 1.206 39 A HN 0.763 nan 8.150 nan 0.000 0.470 40 H N 1.254 120.241 119.070 -0.138 0.000 2.928 40 H HA 0.314 4.870 4.556 -0.001 0.000 0.338 40 H C 0.955 176.313 175.328 0.051 0.000 1.047 40 H CA 1.780 57.788 56.048 -0.068 0.000 1.435 40 H CB 1.067 30.758 29.762 -0.118 0.000 1.428 40 H HN 0.577 nan 8.280 nan 0.000 0.590 41 T N 2.907 117.227 114.554 -0.389 0.000 2.964 41 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 41 T C -0.438 174.123 174.700 -0.233 0.000 0.982 41 T CA 0.481 62.521 62.100 -0.101 0.000 0.959 41 T CB 0.164 69.173 68.868 0.234 0.000 1.141 41 T HN 0.614 nan 8.240 nan 0.000 0.494 42 c N -0.034 118.269 118.600 -0.496 0.000 3.311 42 c HA 0.780 5.350 4.570 -0.001 0.000 0.325 42 c C 0.687 174.754 174.090 -0.039 0.000 1.352 42 c CA -1.026 55.208 56.329 -0.158 0.000 1.308 42 c CB 1.226 43.679 42.510 -0.094 0.000 1.619 42 c HN 0.547 nan 8.230 nan 0.000 0.469 43 G N -0.219 108.672 108.800 0.151 0.000 2.531 43 G HA2 0.794 4.753 3.960 -0.001 0.000 0.313 43 G HA3 0.794 4.753 3.960 -0.001 0.000 0.313 43 G C -0.302 174.668 174.900 0.116 0.000 1.238 43 G CA 0.205 45.450 45.100 0.241 0.000 0.994 43 G HN 1.403 nan 8.290 nan 0.000 0.493 44 G N -2.139 106.742 108.800 0.136 0.000 2.559 44 G HA2 0.544 4.504 3.960 -0.001 0.000 0.291 44 G HA3 0.544 4.504 3.960 -0.001 0.000 0.291 44 G C -1.388 173.575 174.900 0.106 0.000 1.424 44 G CA -0.383 44.770 45.100 0.089 0.000 0.786 44 G HN 0.673 nan 8.290 nan 0.000 0.485 45 T N 0.682 115.290 114.554 0.089 0.000 2.841 45 T HA 0.454 4.803 4.350 -0.001 0.000 0.285 45 T C -0.619 174.147 174.700 0.110 0.000 0.991 45 T CA -0.356 61.803 62.100 0.100 0.000 0.966 45 T CB 1.643 70.552 68.868 0.068 0.000 0.962 45 T HN 0.519 nan 8.240 nan 0.000 0.438 46 L N 5.483 126.778 121.223 0.120 0.000 2.361 46 L HA 0.420 4.759 4.340 -0.001 0.000 0.278 46 L C 0.832 177.771 176.870 0.115 0.000 1.113 46 L CA 0.260 55.170 54.840 0.116 0.000 0.849 46 L CB -0.045 42.078 42.059 0.106 0.000 1.155 46 L HN 0.784 nan 8.230 nan 0.000 0.452 47 I N 0.745 121.391 120.570 0.127 0.000 4.312 47 I HA 0.400 4.569 4.170 -0.001 0.000 0.324 47 I C 0.480 176.661 176.117 0.107 0.000 1.298 47 I CA -0.215 61.146 61.300 0.102 0.000 1.231 47 I CB 0.051 38.095 38.000 0.075 0.000 1.152 47 I HN 0.385 nan 8.210 nan 0.000 0.421 48 R N 1.101 121.703 120.500 0.169 0.000 2.855 48 R HA 0.404 4.744 4.340 -0.001 0.000 0.266 48 R C 0.129 176.518 176.300 0.148 0.000 1.034 48 R CA -0.640 55.564 56.100 0.173 0.000 0.944 48 R CB 0.922 31.397 30.300 0.291 0.000 1.219 48 R HN 0.067 nan 8.270 nan 0.000 0.474 49 Q N 0.859 120.724 119.800 0.108 0.000 2.364 49 Q HA -0.126 4.214 4.340 -0.001 0.000 0.209 49 Q C 0.588 176.610 176.000 0.035 0.000 0.977 49 Q CA 1.499 57.340 55.803 0.063 0.000 0.885 49 Q CB 0.129 28.893 28.738 0.043 0.000 0.941 49 Q HN 0.424 nan 8.270 nan 0.000 0.464 50 N N -1.817 116.909 118.700 0.043 0.000 2.299 50 N HA 0.034 4.773 4.740 -0.001 0.000 0.246 50 N C -1.382 173.974 175.510 -0.256 0.000 1.254 50 N CA -0.148 52.834 53.050 -0.114 0.000 0.879 50 N CB 0.038 38.412 38.487 -0.188 0.000 1.214 50 N HN 0.044 nan 8.380 nan 0.000 0.510 51 W N 0.164 121.460 121.300 -0.006 0.000 2.998 51 W HA 0.605 5.264 4.660 -0.001 0.000 0.335 51 W C -0.947 175.575 176.519 0.003 0.000 1.110 51 W CA -0.753 56.587 57.345 -0.009 0.000 1.230 51 W CB 1.997 31.444 29.460 -0.023 0.000 1.405 51 W HN -0.316 nan 8.180 nan 0.000 0.493 52 V N 4.453 124.531 119.914 0.273 0.000 2.555 52 V HA 0.451 4.571 4.120 -0.001 0.000 0.302 52 V C -0.205 176.000 176.094 0.186 0.000 1.038 52 V CA -1.131 61.276 62.300 0.179 0.000 0.887 52 V CB 1.820 33.706 31.823 0.105 0.000 0.991 52 V HN 0.602 nan 8.190 nan 0.000 0.434 53 M N 4.220 123.901 119.600 0.134 0.000 2.157 53 M HA 0.592 5.072 4.480 -0.001 0.000 0.354 53 M C -0.313 176.025 176.300 0.064 0.000 1.170 53 M CA 0.432 55.797 55.300 0.109 0.000 1.060 53 M CB 1.360 34.013 32.600 0.088 0.000 1.615 53 M HN 0.847 nan 8.290 nan 0.000 0.460 54 T N 2.730 117.304 114.554 0.033 0.000 2.618 54 T HA 0.820 5.169 4.350 -0.001 0.000 0.286 54 T C -1.518 173.111 174.700 -0.118 0.000 1.027 54 T CA -0.455 61.626 62.100 -0.032 0.000 1.063 54 T CB 1.400 70.249 68.868 -0.032 0.000 1.440 54 T HN 0.793 nan 8.240 nan 0.000 0.505 55 A N 0.492 123.180 122.820 -0.221 0.000 2.309 55 A HA 0.730 5.049 4.320 -0.001 0.000 0.298 55 A C 1.483 178.786 177.584 -0.469 0.000 1.165 55 A CA 0.220 52.034 52.037 -0.372 0.000 0.821 55 A CB 0.368 19.055 19.000 -0.521 0.000 1.102 55 A HN 1.172 nan 8.150 nan 0.000 0.500 56 A N 1.357 123.795 122.820 -0.637 0.000 1.917 56 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 56 A C 1.838 179.016 177.584 -0.677 0.000 1.182 56 A CA 2.023 53.574 52.037 -0.811 0.000 0.633 56 A CB -1.177 16.897 19.000 -1.544 0.000 0.819 56 A HN 1.135 nan 8.150 nan 0.000 0.448 57 H N -1.936 116.725 119.070 -0.683 0.000 2.521 57 H HA -0.080 4.476 4.556 -0.001 0.000 0.286 57 H C 1.782 177.086 175.328 -0.040 0.000 1.034 57 H CA 1.337 57.304 56.048 -0.135 0.000 1.278 57 H CB -0.647 29.164 29.762 0.080 0.000 1.386 57 H HN 0.431 nan 8.280 nan 0.000 0.567 58 c N 1.455 119.812 118.600 -0.406 0.000 2.448 58 c HA 0.017 4.587 4.570 -0.001 0.000 0.280 58 c C 2.264 176.311 174.090 -0.072 0.000 1.398 58 c CA 0.734 56.926 56.329 -0.227 0.000 1.774 58 c CB -0.539 41.807 42.510 -0.274 0.000 1.888 58 c HN 0.689 nan 8.230 nan 0.000 0.519 59 V N -3.378 116.498 119.914 -0.064 0.000 3.070 59 V HA 0.281 4.400 4.120 -0.001 0.000 0.345 59 V C 0.812 176.936 176.094 0.051 0.000 1.403 59 V CA 0.260 62.559 62.300 -0.002 0.000 1.155 59 V CB -0.515 31.308 31.823 -0.001 0.000 1.140 59 V HN 0.171 nan 8.190 nan 0.000 0.505 60 D N 2.359 122.820 120.400 0.101 0.000 2.117 60 D HA -0.011 4.629 4.640 -0.001 0.000 0.197 60 D C 1.608 177.960 176.300 0.087 0.000 0.987 60 D CA 1.885 55.981 54.000 0.161 0.000 0.829 60 D CB 0.017 40.961 40.800 0.240 0.000 0.961 60 D HN 0.713 nan 8.370 nan 0.000 0.460 61 R N 1.445 121.971 120.500 0.043 0.000 2.590 61 R HA 0.084 4.423 4.340 -0.001 0.000 0.274 61 R C 0.524 176.823 176.300 -0.001 0.000 1.061 61 R CA -0.119 55.980 56.100 -0.002 0.000 1.081 61 R CB -0.605 29.653 30.300 -0.070 0.000 0.984 61 R HN -0.043 nan 8.270 nan 0.000 0.448 62 E N 1.636 121.834 120.200 -0.003 0.000 2.975 62 E HA 0.122 4.472 4.350 -0.001 0.000 0.301 62 E C -0.440 176.158 176.600 -0.003 0.000 1.554 62 E CA 0.187 56.590 56.400 0.006 0.000 1.716 62 E CB -0.873 28.829 29.700 0.005 0.000 1.365 62 E HN 0.546 nan 8.360 nan 0.000 0.469 63 L N -0.712 120.508 121.223 -0.005 0.000 2.400 63 L HA 0.436 4.775 4.340 -0.001 0.000 0.264 63 L C 0.889 177.798 176.870 0.066 0.000 1.061 63 L CA -0.921 53.923 54.840 0.008 0.000 0.799 63 L CB 1.257 43.296 42.059 -0.035 0.000 1.240 63 L HN -0.018 nan 8.230 nan 0.000 0.461 64 T N 0.273 114.884 114.554 0.095 0.000 2.881 64 T HA 0.651 5.000 4.350 -0.001 0.000 0.278 64 T C -0.382 174.491 174.700 0.287 0.000 0.982 64 T CA -0.542 61.647 62.100 0.147 0.000 0.989 64 T CB 1.257 70.182 68.868 0.096 0.000 1.058 64 T HN 0.721 nan 8.240 nan 0.000 0.529 65 R N -1.480 119.085 120.500 0.109 0.000 2.765 65 R HA 0.613 4.952 4.340 -0.001 0.000 0.277 65 R C -2.441 173.790 176.300 -0.116 0.000 1.028 65 R CA -0.898 55.113 56.100 -0.148 0.000 0.860 65 R CB 0.518 30.444 30.300 -0.623 0.000 1.270 65 R HN 0.383 nan 8.270 nan 0.000 0.484 66 V N 1.672 121.513 119.914 -0.122 0.000 2.513 66 V HA 0.522 4.642 4.120 -0.001 0.000 0.299 66 V C -0.556 175.456 176.094 -0.136 0.000 1.035 66 V CA -0.721 61.526 62.300 -0.088 0.000 0.889 66 V CB 1.953 33.746 31.823 -0.050 0.000 0.988 66 V HN 0.536 nan 8.190 nan 0.000 0.440 67 V N 5.565 125.392 119.914 -0.144 0.000 2.384 67 V HA 0.560 4.679 4.120 -0.001 0.000 0.287 67 V C -0.067 175.937 176.094 -0.151 0.000 1.020 67 V CA -0.602 61.546 62.300 -0.253 0.000 0.850 67 V CB 1.648 33.280 31.823 -0.317 0.000 0.987 67 V HN 0.731 nan 8.190 nan 0.000 0.436 68 V N 1.508 121.325 119.914 -0.161 0.000 2.850 68 V HA 0.996 5.115 4.120 -0.001 0.000 0.315 68 V C 0.962 177.023 176.094 -0.054 0.000 1.064 68 V CA 0.022 62.298 62.300 -0.039 0.000 0.979 68 V CB 1.137 32.953 31.823 -0.011 0.000 1.039 68 V HN 1.562 nan 8.190 nan 0.000 0.452 69 G N 1.116 109.954 108.800 0.063 0.000 2.198 69 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 69 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 69 G C -0.085 174.839 174.900 0.039 0.000 1.025 69 G CA 0.670 45.817 45.100 0.078 0.000 0.769 69 G HN 1.414 nan 8.290 nan 0.000 0.507 70 E N -0.996 119.278 120.200 0.123 0.000 2.216 70 E HA 0.664 5.013 4.350 -0.001 0.000 0.279 70 E C 0.733 177.596 176.600 0.439 0.000 0.997 70 E CA -0.746 55.742 56.400 0.147 0.000 0.817 70 E CB 0.896 30.582 29.700 -0.022 0.000 1.096 70 E HN 0.407 nan 8.360 nan 0.000 0.393 71 H N 2.827 122.057 119.070 0.266 0.000 2.258 71 H HA 0.348 4.903 4.556 -0.001 0.000 0.250 71 H C -0.480 175.106 175.328 0.431 0.000 0.908 71 H CA 0.055 56.310 56.048 0.345 0.000 1.096 71 H CB 0.563 30.419 29.762 0.157 0.000 1.422 71 H HN 0.389 nan 8.280 nan 0.000 0.469 72 N N 1.111 119.923 118.700 0.187 0.000 2.446 72 N HA 0.108 4.847 4.740 -0.001 0.000 0.265 72 N C 0.445 175.952 175.510 -0.005 0.000 0.975 72 N CA -0.116 52.994 53.050 0.099 0.000 0.928 72 N CB 1.354 39.910 38.487 0.115 0.000 1.160 72 N HN 0.373 nan 8.380 nan 0.000 0.495 73 L N 2.462 123.611 121.223 -0.124 0.000 2.275 73 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 73 L C 1.319 178.132 176.870 -0.095 0.000 1.119 73 L CA 0.772 55.465 54.840 -0.245 0.000 0.790 73 L CB -0.050 41.784 42.059 -0.375 0.000 0.919 73 L HN 0.527 nan 8.230 nan 0.000 0.443 74 N N -0.315 118.362 118.700 -0.038 0.000 2.205 74 N HA 0.049 4.788 4.740 -0.001 0.000 0.201 74 N C -0.042 175.473 175.510 0.009 0.000 1.128 74 N CA 0.061 53.105 53.050 -0.010 0.000 0.867 74 N CB 0.809 39.297 38.487 0.001 0.000 0.996 74 N HN 0.501 nan 8.380 nan 0.000 0.503 75 Q N -0.180 119.631 119.800 0.019 0.000 2.435 75 Q HA 0.269 4.609 4.340 -0.001 0.000 0.282 75 Q C -1.557 174.464 176.000 0.035 0.000 1.020 75 Q CA -0.899 54.921 55.803 0.029 0.000 0.820 75 Q CB 1.073 29.832 28.738 0.035 0.000 1.436 75 Q HN -0.218 nan 8.270 nan 0.000 0.395 76 N N 1.495 120.213 118.700 0.031 0.000 2.452 76 N HA 0.065 4.804 4.740 -0.001 0.000 0.266 76 N C -0.299 175.222 175.510 0.017 0.000 1.175 76 N CA 0.275 53.343 53.050 0.031 0.000 0.945 76 N CB 0.535 39.036 38.487 0.023 0.000 1.063 76 N HN 0.626 nan 8.380 nan 0.000 0.472 77 N N 2.695 121.398 118.700 0.005 0.000 2.392 77 N HA 0.076 4.816 4.740 -0.001 0.000 0.177 77 N C 0.700 176.156 175.510 -0.091 0.000 1.066 77 N CA 0.794 53.827 53.050 -0.029 0.000 0.895 77 N CB 0.177 38.651 38.487 -0.022 0.000 0.988 77 N HN 0.784 nan 8.380 nan 0.000 0.457 78 G N 0.761 109.520 108.800 -0.068 0.000 2.148 78 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 78 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 78 G C 0.781 175.600 174.900 -0.136 0.000 0.981 78 G CA 1.274 46.326 45.100 -0.079 0.000 0.670 78 G HN 0.482 nan 8.290 nan 0.000 0.528 79 T N -2.794 111.646 114.554 -0.190 0.000 3.041 79 T HA 0.444 4.793 4.350 -0.001 0.000 0.276 79 T C 0.414 175.014 174.700 -0.167 0.000 0.948 79 T CA 0.554 62.499 62.100 -0.258 0.000 0.885 79 T CB 0.834 69.329 68.868 -0.621 0.000 1.175 79 T HN 0.332 nan 8.240 nan 0.000 0.529 80 E N 2.079 122.179 120.200 -0.167 0.000 2.383 80 E HA 0.448 4.798 4.350 -0.001 0.000 0.264 80 E C -0.319 176.083 176.600 -0.330 0.000 1.050 80 E CA 0.112 56.329 56.400 -0.306 0.000 0.896 80 E CB 0.484 29.898 29.700 -0.476 0.000 0.982 80 E HN 0.476 nan 8.360 nan 0.000 0.424 81 Q N 1.520 121.077 119.800 -0.406 0.000 2.337 81 Q HA 0.410 4.750 4.340 -0.001 0.000 0.270 81 Q C -1.332 174.396 176.000 -0.453 0.000 1.043 81 Q CA -0.693 54.932 55.803 -0.296 0.000 0.794 81 Q CB 1.579 30.242 28.738 -0.124 0.000 1.281 81 Q HN 0.490 nan 8.270 nan 0.000 0.446 82 Y N 0.565 120.795 120.300 -0.117 0.000 2.335 82 Y HA 0.618 5.168 4.550 -0.001 0.000 0.338 82 Y C -0.364 175.434 175.900 -0.170 0.000 0.977 82 Y CA -0.952 57.034 58.100 -0.189 0.000 1.114 82 Y CB 1.797 40.104 38.460 -0.255 0.000 1.182 82 Y HN 0.351 nan 8.280 nan 0.000 0.463 83 V N 2.917 122.791 119.914 -0.066 0.000 2.733 83 V HA 0.793 4.912 4.120 -0.001 0.000 0.306 83 V C 0.011 176.048 176.094 -0.095 0.000 1.084 83 V CA -0.575 61.682 62.300 -0.071 0.000 0.905 83 V CB 1.734 33.517 31.823 -0.067 0.000 1.010 83 V HN 0.913 nan 8.190 nan 0.000 0.424 84 G N 4.196 112.954 108.800 -0.070 0.000 2.594 84 G HA2 0.444 4.404 3.960 -0.001 0.000 0.243 84 G HA3 0.444 4.404 3.960 -0.001 0.000 0.243 84 G C -0.469 174.403 174.900 -0.046 0.000 1.229 84 G CA -0.291 44.783 45.100 -0.044 0.000 0.843 84 G HN 0.898 nan 8.290 nan 0.000 0.578 85 V N 1.329 121.233 119.914 -0.017 0.000 2.385 85 V HA 0.152 4.271 4.120 -0.001 0.000 0.269 85 V C 1.136 177.209 176.094 -0.035 0.000 1.043 85 V CA -0.077 62.203 62.300 -0.033 0.000 0.906 85 V CB 1.138 32.963 31.823 0.003 0.000 0.995 85 V HN 1.001 nan 8.190 nan 0.000 0.467 86 Q N 4.302 124.050 119.800 -0.086 0.000 2.297 86 Q HA 0.167 4.507 4.340 -0.001 0.000 0.203 86 Q C 0.739 176.696 176.000 -0.071 0.000 0.931 86 Q CA 0.796 56.550 55.803 -0.081 0.000 0.885 86 Q CB 0.535 29.201 28.738 -0.121 0.000 0.991 86 Q HN 0.678 nan 8.270 nan 0.000 0.498 87 K N 0.251 120.593 120.400 -0.097 0.000 2.523 87 K HA 0.430 4.749 4.320 -0.001 0.000 0.257 87 K C -1.775 174.827 176.600 0.003 0.000 0.932 87 K CA -0.508 55.755 56.287 -0.041 0.000 0.812 87 K CB 1.607 34.076 32.500 -0.051 0.000 1.326 87 K HN 0.058 nan 8.250 nan 0.000 0.433 88 I N 3.916 124.522 120.570 0.060 0.000 2.418 88 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 88 I C -0.831 175.373 176.117 0.145 0.000 1.008 88 I CA -1.147 60.214 61.300 0.101 0.000 1.104 88 I CB 2.009 40.057 38.000 0.080 0.000 1.264 88 I HN 0.220 nan 8.210 nan 0.000 0.438 89 V N 7.389 127.428 119.914 0.208 0.000 2.293 89 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 89 V C 0.222 176.503 176.094 0.312 0.000 1.021 89 V CA -0.657 61.784 62.300 0.235 0.000 0.815 89 V CB 1.413 33.359 31.823 0.205 0.000 1.025 89 V HN 0.395 nan 8.190 nan 0.000 0.448 90 V N 3.816 123.882 119.914 0.254 0.000 2.732 90 V HA 0.214 4.333 4.120 -0.001 0.000 0.297 90 V C 0.746 177.016 176.094 0.292 0.000 1.060 90 V CA -0.629 61.808 62.300 0.229 0.000 1.038 90 V CB 1.090 33.011 31.823 0.164 0.000 1.003 90 V HN 0.812 nan 8.190 nan 0.000 0.481 91 H N 7.275 126.342 119.070 -0.005 0.000 3.125 91 H HA 0.018 4.573 4.556 -0.001 0.000 0.310 91 H C -1.551 173.794 175.328 0.028 0.000 0.980 91 H CA -1.087 54.805 56.048 -0.260 0.000 1.422 91 H CB 1.514 30.920 29.762 -0.593 0.000 1.432 91 H HN 0.391 nan 8.280 nan 0.000 0.577 92 P HA -0.129 nan 4.420 nan 0.000 0.228 92 P C 0.829 178.259 177.300 0.217 0.000 1.151 92 P CA 1.258 64.394 63.100 0.060 0.000 0.770 92 P CB -0.062 31.599 31.700 -0.066 0.000 0.786 93 Y N -2.329 118.061 120.300 0.150 0.000 2.457 93 Y HA 0.063 4.612 4.550 -0.001 0.000 0.263 93 Y C 1.364 177.198 175.900 -0.109 0.000 1.164 93 Y CA -1.011 56.942 58.100 -0.245 0.000 1.274 93 Y CB 0.198 38.005 38.460 -1.088 0.000 1.097 93 Y HN -0.013 nan 8.280 nan 0.000 0.523 94 W N 3.173 124.545 121.300 0.121 0.000 2.257 94 W HA -0.042 4.617 4.660 -0.001 0.000 0.337 94 W C -0.814 175.753 176.519 0.080 0.000 1.321 94 W CA 0.419 57.841 57.345 0.128 0.000 1.267 94 W CB 0.577 30.106 29.460 0.115 0.000 1.187 94 W HN 0.086 nan 8.180 nan 0.000 0.565 95 N N 3.536 121.697 118.700 -0.899 0.000 2.480 95 N HA 0.137 4.877 4.740 -0.001 0.000 0.289 95 N C 0.376 175.077 175.510 -1.347 0.000 1.073 95 N CA -0.333 52.190 53.050 -0.879 0.000 0.885 95 N CB 1.508 39.733 38.487 -0.437 0.000 1.421 95 N HN 0.336 nan 8.380 nan 0.000 0.503 96 T N 0.836 114.763 114.554 -1.045 0.000 2.849 96 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 96 T C 0.343 174.829 174.700 -0.356 0.000 1.066 96 T CA 1.217 62.974 62.100 -0.571 0.000 1.130 96 T CB -0.032 68.796 68.868 -0.067 0.000 0.864 96 T HN 0.504 nan 8.240 nan 0.000 0.481 97 D N 0.731 120.935 120.400 -0.327 0.000 2.336 97 D HA 0.174 4.813 4.640 -0.001 0.000 0.229 97 D C 0.487 176.649 176.300 -0.231 0.000 1.061 97 D CA 0.403 54.275 54.000 -0.213 0.000 0.875 97 D CB 0.173 40.875 40.800 -0.164 0.000 0.904 97 D HN 0.372 nan 8.370 nan 0.000 0.525 98 D N -2.111 118.091 120.400 -0.330 0.000 2.921 98 D HA 0.524 5.164 4.640 -0.001 0.000 0.329 98 D C -0.013 176.115 176.300 -0.286 0.000 1.293 98 D CA 0.316 54.153 54.000 -0.272 0.000 0.964 98 D CB 0.888 41.545 40.800 -0.238 0.000 1.435 98 D HN -0.158 nan 8.370 nan 0.000 0.548 99 A N -1.249 121.544 122.820 -0.045 0.000 3.624 99 A HA 0.306 4.625 4.320 -0.001 0.000 0.225 99 A C 1.518 179.085 177.584 -0.028 0.000 0.899 99 A CA 1.373 53.409 52.037 -0.003 0.000 1.848 99 A CB -2.263 16.750 19.000 0.023 0.000 0.804 99 A HN 2.053 nan 8.150 nan 0.000 0.720 100 G N -2.532 106.289 108.800 0.034 0.000 2.512 100 G HA2 0.218 4.177 3.960 -0.001 0.000 0.210 100 G HA3 0.218 4.177 3.960 -0.001 0.000 0.210 100 G C 0.416 175.368 174.900 0.088 0.000 1.295 100 G CA 0.617 45.680 45.100 -0.061 0.000 0.934 100 G HN 1.931 nan 8.290 nan 0.000 0.554 101 Y N -1.547 118.805 120.300 0.087 0.000 4.490 101 Y HA -0.182 4.367 4.550 -0.001 0.000 0.233 101 Y C 0.898 176.724 175.900 -0.124 0.000 1.101 101 Y CA 1.000 59.023 58.100 -0.130 0.000 2.010 101 Y CB -1.467 36.972 38.460 -0.035 0.000 1.622 101 Y HN 0.723 nan 8.280 nan 0.000 0.675 102 D N 1.886 122.243 120.400 -0.072 0.000 2.608 102 D HA 0.443 5.082 4.640 -0.001 0.000 0.224 102 D C -0.166 175.863 176.300 -0.452 0.000 1.123 102 D CA 0.469 54.232 54.000 -0.394 0.000 1.030 102 D CB -0.291 40.419 40.800 -0.149 0.000 1.093 102 D HN 0.456 nan 8.370 nan 0.000 0.497 103 I N 0.719 120.991 120.570 -0.497 0.000 2.775 103 I HA 0.642 4.811 4.170 -0.001 0.000 0.295 103 I C -1.912 174.073 176.117 -0.219 0.000 1.287 103 I CA -0.577 60.495 61.300 -0.381 0.000 1.029 103 I CB 1.741 39.407 38.000 -0.556 0.000 1.282 103 I HN 0.215 nan 8.210 nan 0.000 0.426 104 A N 7.128 129.941 122.820 -0.011 0.000 2.574 104 A HA 0.798 5.118 4.320 -0.001 0.000 0.297 104 A C -2.104 175.628 177.584 0.247 0.000 1.062 104 A CA -0.540 51.598 52.037 0.169 0.000 0.686 104 A CB 1.708 20.720 19.000 0.019 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.403 105 L N 1.574 122.987 121.223 0.317 0.000 2.329 105 L HA 0.594 4.933 4.340 -0.001 0.000 0.279 105 L C -0.955 176.130 176.870 0.359 0.000 1.014 105 L CA -0.571 54.449 54.840 0.299 0.000 0.814 105 L CB 1.663 43.816 42.059 0.156 0.000 1.257 105 L HN 0.598 nan 8.230 nan 0.000 0.424 106 L N 3.444 124.860 121.223 0.321 0.000 2.305 106 L HA 0.535 4.874 4.340 -0.001 0.000 0.284 106 L C -0.035 176.785 176.870 -0.083 0.000 1.013 106 L CA -0.499 54.418 54.840 0.129 0.000 0.819 106 L CB 1.639 43.733 42.059 0.059 0.000 1.227 106 L HN 0.577 nan 8.230 nan 0.000 0.417 107 R N 3.715 123.915 120.500 -0.501 0.000 2.298 107 R HA 0.498 4.837 4.340 -0.001 0.000 0.310 107 R C -0.703 175.292 176.300 -0.508 0.000 1.068 107 R CA -0.485 54.966 56.100 -1.082 0.000 0.957 107 R CB 0.665 30.104 30.300 -1.434 0.000 1.003 107 R HN 0.597 nan 8.270 nan 0.000 0.454 108 L N 3.585 124.548 121.223 -0.433 0.000 2.418 108 L HA 0.254 4.593 4.340 -0.001 0.000 0.265 108 L C 1.426 178.171 176.870 -0.208 0.000 1.143 108 L CA -0.315 54.385 54.840 -0.233 0.000 0.809 108 L CB 1.279 43.239 42.059 -0.165 0.000 1.124 108 L HN 0.819 nan 8.230 nan 0.000 0.456 109 A N 1.682 124.423 122.820 -0.132 0.000 2.066 109 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 109 A C 0.685 178.217 177.584 -0.086 0.000 1.157 109 A CA 1.033 53.010 52.037 -0.100 0.000 0.670 109 A CB -0.049 18.915 19.000 -0.061 0.000 0.804 109 A HN 0.775 nan 8.150 nan 0.000 0.453 110 Q N -1.306 118.445 119.800 -0.083 0.000 2.421 110 Q HA 0.542 4.882 4.340 -0.001 0.000 0.280 110 Q C -0.883 175.077 176.000 -0.067 0.000 1.085 110 Q CA -0.329 55.436 55.803 -0.063 0.000 0.807 110 Q CB 2.021 30.735 28.738 -0.041 0.000 1.405 110 Q HN 0.137 nan 8.270 nan 0.000 0.419 111 S N 0.783 116.454 115.700 -0.048 0.000 2.505 111 S HA 0.356 4.825 4.470 -0.001 0.000 0.276 111 S C 0.004 174.592 174.600 -0.019 0.000 1.274 111 S CA -0.701 57.480 58.200 -0.032 0.000 1.053 111 S CB 0.161 63.352 63.200 -0.015 0.000 0.919 111 S HN 0.449 nan 8.310 nan 0.000 0.490 112 V N 2.622 122.527 119.914 -0.014 0.000 3.003 112 V HA 0.488 4.607 4.120 -0.001 0.000 0.305 112 V C 0.375 176.473 176.094 0.005 0.000 1.078 112 V CA -0.518 61.777 62.300 -0.008 0.000 1.083 112 V CB 0.637 32.455 31.823 -0.009 0.000 1.039 112 V HN 0.669 nan 8.190 nan 0.000 0.481 113 T N 5.370 119.929 114.554 0.008 0.000 2.771 113 T HA 0.531 4.880 4.350 -0.001 0.000 0.291 113 T C -0.006 174.709 174.700 0.025 0.000 0.954 113 T CA -0.228 61.881 62.100 0.015 0.000 1.045 113 T CB 0.491 69.368 68.868 0.015 0.000 0.917 113 T HN 0.595 nan 8.240 nan 0.000 0.484 114 L N 4.590 125.828 121.223 0.025 0.000 2.395 114 L HA 0.515 4.855 4.340 -0.001 0.000 0.269 114 L C 0.563 177.447 176.870 0.023 0.000 1.133 114 L CA -0.578 54.278 54.840 0.027 0.000 0.812 114 L CB 0.382 42.454 42.059 0.022 0.000 1.125 114 L HN 0.805 nan 8.230 nan 0.000 0.452 115 N N -1.063 117.649 118.700 0.020 0.000 3.517 115 N HA 0.127 4.867 4.740 -0.001 0.000 0.329 115 N C -0.052 175.406 175.510 -0.086 0.000 1.569 115 N CA -0.651 52.394 53.050 -0.007 0.000 0.852 115 N CB 0.451 38.969 38.487 0.050 0.000 1.955 115 N HN 0.184 nan 8.380 nan 0.000 0.555 116 S N -1.447 114.113 115.700 -0.233 0.000 2.440 116 S HA -0.057 4.412 4.470 -0.001 0.000 0.238 116 S C 0.571 174.854 174.600 -0.527 0.000 1.010 116 S CA 1.158 59.086 58.200 -0.453 0.000 0.972 116 S CB -0.660 62.123 63.200 -0.694 0.000 0.774 116 S HN 0.519 nan 8.310 nan 0.000 0.501 117 Y N -0.175 120.118 120.300 -0.012 0.000 2.449 117 Y HA 0.376 4.925 4.550 -0.001 0.000 0.254 117 Y C 0.134 176.050 175.900 0.026 0.000 1.140 117 Y CA -0.288 57.815 58.100 0.005 0.000 1.272 117 Y CB 0.675 39.139 38.460 0.007 0.000 1.114 117 Y HN -0.056 nan 8.280 nan 0.000 0.525 118 V N 1.710 121.694 119.914 0.117 0.000 2.509 118 V HA 0.386 4.505 4.120 -0.001 0.000 0.289 118 V C -0.799 175.330 176.094 0.058 0.000 1.026 118 V CA -0.749 61.608 62.300 0.096 0.000 0.872 118 V CB 1.347 33.221 31.823 0.085 0.000 1.017 118 V HN -0.002 nan 8.190 nan 0.000 0.436 119 Q N 3.057 122.897 119.800 0.066 0.000 2.456 119 Q HA 0.616 4.955 4.340 -0.001 0.000 0.284 119 Q C -0.994 175.052 176.000 0.077 0.000 1.061 119 Q CA -0.765 55.070 55.803 0.054 0.000 0.799 119 Q CB 3.280 32.039 28.738 0.035 0.000 1.445 119 Q HN 0.622 nan 8.270 nan 0.000 0.411 120 L N 0.757 122.022 121.223 0.070 0.000 2.426 120 L HA 0.402 4.742 4.340 -0.001 0.000 0.271 120 L C 1.052 177.981 176.870 0.098 0.000 1.169 120 L CA -0.396 54.493 54.840 0.083 0.000 0.836 120 L CB 0.300 42.401 42.059 0.069 0.000 1.112 120 L HN 0.641 nan 8.230 nan 0.000 0.465 121 G N 2.299 111.167 108.800 0.113 0.000 2.403 121 G HA2 0.398 4.357 3.960 -0.001 0.000 0.259 121 G HA3 0.398 4.357 3.960 -0.001 0.000 0.259 121 G C -0.279 174.685 174.900 0.107 0.000 1.244 121 G CA -0.426 44.755 45.100 0.136 0.000 0.849 121 G HN 0.339 nan 8.290 nan 0.000 0.532 122 V N 3.365 123.353 119.914 0.124 0.000 2.498 122 V HA 0.289 4.408 4.120 -0.001 0.000 0.279 122 V C 0.548 176.682 176.094 0.067 0.000 1.048 122 V CA -0.316 62.039 62.300 0.092 0.000 0.967 122 V CB 0.978 32.867 31.823 0.111 0.000 0.988 122 V HN 0.477 nan 8.190 nan 0.000 0.473 123 L N 6.479 127.716 121.223 0.022 0.000 2.334 123 L HA 0.559 4.898 4.340 -0.001 0.000 0.272 123 L C -2.080 174.744 176.870 -0.076 0.000 1.020 123 L CA -1.851 52.971 54.840 -0.030 0.000 0.812 123 L CB 1.868 43.916 42.059 -0.018 0.000 1.264 123 L HN 0.442 nan 8.230 nan 0.000 0.439 124 P HA 0.202 nan 4.420 nan 0.000 0.272 124 P C -0.338 176.902 177.300 -0.100 0.000 1.240 124 P CA -0.437 62.530 63.100 -0.222 0.000 0.791 124 P CB 0.352 31.721 31.700 -0.551 0.000 0.978 125 R N 0.914 121.384 120.500 -0.049 0.000 2.643 125 R HA 0.475 4.815 4.340 -0.001 0.000 0.270 125 R C 0.830 177.112 176.300 -0.030 0.000 1.061 125 R CA 0.140 56.225 56.100 -0.026 0.000 1.107 125 R CB -1.098 29.198 30.300 -0.007 0.000 0.999 125 R HN 0.757 nan 8.270 nan 0.000 0.460 126 A N 0.453 123.261 122.820 -0.021 0.000 2.584 126 A HA 0.444 4.764 4.320 -0.001 0.000 0.239 126 A C 1.861 179.432 177.584 -0.022 0.000 1.043 126 A CA 1.112 53.137 52.037 -0.020 0.000 0.756 126 A CB -0.647 18.345 19.000 -0.014 0.000 0.963 126 A HN 2.608 nan 8.150 nan 0.000 0.511 127 G N 2.103 110.885 108.800 -0.030 0.000 2.199 127 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 127 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 127 G C 0.493 175.386 174.900 -0.011 0.000 0.982 127 G CA 0.511 45.593 45.100 -0.030 0.000 0.632 127 G HN 1.270 nan 8.290 nan 0.000 0.529 128 T N 2.459 117.015 114.554 0.003 0.000 2.867 128 T HA 0.469 4.818 4.350 -0.001 0.000 0.297 128 T C 0.493 175.231 174.700 0.064 0.000 0.989 128 T CA 0.396 62.521 62.100 0.041 0.000 1.159 128 T CB 0.983 69.897 68.868 0.077 0.000 0.928 128 T HN 0.253 nan 8.240 nan 0.000 0.538 129 I N 3.988 124.587 120.570 0.049 0.000 2.474 129 I HA 0.369 4.538 4.170 -0.001 0.000 0.294 129 I C 0.208 176.343 176.117 0.030 0.000 1.005 129 I CA -0.871 60.453 61.300 0.041 0.000 1.113 129 I CB 1.569 39.575 38.000 0.011 0.000 1.289 129 I HN 0.488 nan 8.210 nan 0.000 0.436 130 L N 4.322 125.550 121.223 0.007 0.000 2.371 130 L HA 0.491 4.831 4.340 -0.001 0.000 0.272 130 L C 0.909 177.757 176.870 -0.038 0.000 1.124 130 L CA -0.461 54.348 54.840 -0.051 0.000 0.816 130 L CB 1.036 43.017 42.059 -0.131 0.000 1.129 130 L HN 0.707 nan 8.230 nan 0.000 0.448 131 A N 2.448 125.244 122.820 -0.041 0.000 2.425 131 A HA 0.077 4.397 4.320 -0.001 0.000 0.242 131 A C 0.176 177.737 177.584 -0.039 0.000 1.077 131 A CA -0.296 51.723 52.037 -0.030 0.000 0.781 131 A CB -0.060 18.924 19.000 -0.026 0.000 1.020 131 A HN 0.805 nan 8.150 nan 0.000 0.494 132 N N 0.581 119.262 118.700 -0.030 0.000 2.353 132 N HA -0.079 4.660 4.740 -0.001 0.000 0.248 132 N C 0.562 176.048 175.510 -0.040 0.000 1.240 132 N CA 1.563 54.591 53.050 -0.038 0.000 0.862 132 N CB -0.071 38.395 38.487 -0.035 0.000 1.086 132 N HN 0.768 nan 8.380 nan 0.000 0.453 133 N N 0.179 118.850 118.700 -0.049 0.000 2.741 133 N HA -0.217 4.523 4.740 -0.001 0.000 0.250 133 N C -1.329 174.146 175.510 -0.058 0.000 1.115 133 N CA 0.975 53.997 53.050 -0.047 0.000 0.724 133 N CB -1.252 37.225 38.487 -0.017 0.000 1.090 133 N HN 0.450 nan 8.380 nan 0.000 0.558 134 S N 1.028 116.677 115.700 -0.085 0.000 2.564 134 S HA 0.290 4.759 4.470 -0.001 0.000 0.278 134 S C -2.241 172.281 174.600 -0.130 0.000 1.333 134 S CA -0.651 57.491 58.200 -0.096 0.000 1.048 134 S CB 1.041 64.162 63.200 -0.131 0.000 0.900 134 S HN 0.193 nan 8.310 nan 0.000 0.505 135 P HA 0.328 nan 4.420 nan 0.000 0.276 135 P C -0.985 176.273 177.300 -0.071 0.000 1.253 135 P CA -0.211 62.861 63.100 -0.045 0.000 0.766 135 P CB -0.017 31.797 31.700 0.189 0.000 0.845 136 c N 3.709 122.141 118.600 -0.280 0.000 3.090 136 c HA 0.551 5.120 4.570 -0.001 0.000 0.305 136 c C -0.794 173.113 174.090 -0.305 0.000 1.292 136 c CA -0.488 55.761 56.329 -0.133 0.000 1.482 136 c CB 1.441 43.808 42.510 -0.240 0.000 1.897 136 c HN 0.497 nan 8.230 nan 0.000 0.469 137 Y N 0.838 121.133 120.300 -0.008 0.000 2.409 137 Y HA 0.637 5.186 4.550 -0.001 0.000 0.343 137 Y C 0.158 175.932 175.900 -0.209 0.000 0.973 137 Y CA -0.497 57.545 58.100 -0.096 0.000 1.064 137 Y CB 1.292 39.648 38.460 -0.172 0.000 1.207 137 Y HN 0.634 nan 8.280 nan 0.000 0.452 138 I N 3.687 124.245 120.570 -0.021 0.000 2.440 138 I HA 0.442 4.611 4.170 -0.001 0.000 0.294 138 I C -0.382 175.666 176.117 -0.115 0.000 0.995 138 I CA -0.101 61.173 61.300 -0.043 0.000 1.306 138 I CB 0.865 38.931 38.000 0.110 0.000 1.407 138 I HN 0.782 nan 8.210 nan 0.000 0.501 139 T N 2.834 117.273 114.554 -0.192 0.000 2.907 139 T HA 0.937 5.286 4.350 -0.001 0.000 0.292 139 T C -0.320 174.257 174.700 -0.206 0.000 1.043 139 T CA -0.534 61.397 62.100 -0.283 0.000 1.003 139 T CB 1.937 70.501 68.868 -0.505 0.000 1.084 139 T HN 1.040 nan 8.240 nan 0.000 0.483 140 G N -0.234 108.381 108.800 -0.308 0.000 2.320 140 G HA2 0.342 4.302 3.960 -0.001 0.000 0.297 140 G HA3 0.342 4.302 3.960 -0.001 0.000 0.297 140 G C -1.174 173.528 174.900 -0.330 0.000 1.344 140 G CA -0.865 44.075 45.100 -0.267 0.000 0.851 140 G HN 0.681 nan 8.290 nan 0.000 0.567 141 W N 1.098 122.350 121.300 -0.080 0.000 3.102 141 W HA 0.378 5.038 4.660 -0.001 0.000 0.401 141 W C 1.185 177.631 176.519 -0.121 0.000 1.070 141 W CA -0.119 57.106 57.345 -0.200 0.000 1.921 141 W CB 0.792 29.955 29.460 -0.495 0.000 1.118 141 W HN 0.829 nan 8.180 nan 0.000 0.647 142 G N 1.090 109.998 108.800 0.180 0.000 2.683 142 G HA2 0.254 4.214 3.960 -0.001 0.000 0.260 142 G HA3 0.254 4.214 3.960 -0.001 0.000 0.260 142 G C 0.152 175.125 174.900 0.122 0.000 1.238 142 G CA -0.652 44.556 45.100 0.180 0.000 0.934 142 G HN -0.045 nan 8.290 nan 0.000 0.534 143 L N -0.226 121.067 121.223 0.117 0.000 2.543 143 L HA 0.022 4.361 4.340 -0.001 0.000 0.285 143 L C 2.007 178.920 176.870 0.071 0.000 1.236 143 L CA 0.555 55.449 54.840 0.090 0.000 0.871 143 L CB 0.456 42.565 42.059 0.085 0.000 1.121 143 L HN 0.786 nan 8.230 nan 0.000 0.501 144 T N -0.712 113.879 114.554 0.061 0.000 3.107 144 T HA 0.223 4.572 4.350 -0.001 0.000 0.249 144 T C 0.772 175.500 174.700 0.048 0.000 1.096 144 T CA -0.051 62.079 62.100 0.051 0.000 1.012 144 T CB 0.284 69.180 68.868 0.046 0.000 0.977 144 T HN 0.606 nan 8.240 nan 0.000 0.527 148 N N 0.403 119.131 118.700 0.046 0.000 2.725 148 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 148 N C 0.548 176.084 175.510 0.043 0.000 1.103 148 N CA 1.513 54.589 53.050 0.043 0.000 0.707 148 N CB -0.870 37.638 38.487 0.034 0.000 1.043 148 N HN 0.927 nan 8.380 nan 0.000 0.553 149 G N -0.311 108.519 108.800 0.049 0.000 2.945 149 G HA2 0.532 4.492 3.960 -0.001 0.000 0.156 149 G HA3 0.532 4.492 3.960 -0.001 0.000 0.156 149 G C -0.051 174.882 174.900 0.055 0.000 1.375 149 G CA -0.076 45.052 45.100 0.048 0.000 1.039 149 G HN 0.296 nan 8.290 nan 0.000 0.586 150 Q N -0.814 119.020 119.800 0.056 0.000 2.413 150 Q HA 0.579 4.918 4.340 -0.001 0.000 0.276 150 Q C -0.846 175.196 176.000 0.071 0.000 1.099 150 Q CA -0.868 54.972 55.803 0.061 0.000 0.814 150 Q CB 1.948 30.717 28.738 0.051 0.000 1.379 150 Q HN 0.374 nan 8.270 nan 0.000 0.436 151 L N 1.415 122.687 121.223 0.081 0.000 2.499 151 L HA 0.211 4.550 4.340 -0.001 0.000 0.281 151 L C 0.572 177.488 176.870 0.076 0.000 1.234 151 L CA -0.061 54.832 54.840 0.088 0.000 0.839 151 L CB 0.166 42.274 42.059 0.081 0.000 1.104 151 L HN 0.860 nan 8.230 nan 0.000 0.500 152 A N 2.364 125.241 122.820 0.095 0.000 2.445 152 A HA 0.131 4.450 4.320 -0.001 0.000 0.242 152 A C 0.847 178.513 177.584 0.136 0.000 1.075 152 A CA -0.133 51.964 52.037 0.101 0.000 0.777 152 A CB 0.513 19.560 19.000 0.078 0.000 1.013 152 A HN 0.909 nan 8.150 nan 0.000 0.493 153 Q N 0.027 119.889 119.800 0.103 0.000 2.033 153 Q HA -0.020 4.320 4.340 -0.001 0.000 0.196 153 Q C 0.703 176.807 176.000 0.173 0.000 0.970 153 Q CA 1.550 57.411 55.803 0.097 0.000 0.828 153 Q CB -0.236 28.536 28.738 0.058 0.000 0.895 153 Q HN 0.947 nan 8.270 nan 0.000 0.440 154 T N -0.939 113.669 114.554 0.090 0.000 2.902 154 T HA 0.429 4.778 4.350 -0.001 0.000 0.283 154 T C -0.112 174.448 174.700 -0.234 0.000 1.009 154 T CA -0.910 61.143 62.100 -0.079 0.000 1.051 154 T CB 1.375 70.173 68.868 -0.115 0.000 0.999 154 T HN 0.031 nan 8.240 nan 0.000 0.474 155 L N 2.556 123.425 121.223 -0.591 0.000 2.540 155 L HA 0.195 4.534 4.340 -0.001 0.000 0.276 155 L C 0.060 176.672 176.870 -0.430 0.000 1.212 155 L CA 0.792 55.064 54.840 -0.947 0.000 0.893 155 L CB -0.056 41.513 42.059 -0.818 0.000 1.138 155 L HN 0.634 nan 8.230 nan 0.000 0.491 156 Q N 4.531 124.100 119.800 -0.384 0.000 2.297 156 Q HA 0.436 4.775 4.340 -0.001 0.000 0.268 156 Q C -1.063 174.859 176.000 -0.129 0.000 1.045 156 Q CA -0.585 55.125 55.803 -0.156 0.000 0.861 156 Q CB 2.047 30.728 28.738 -0.096 0.000 1.344 156 Q HN 0.767 nan 8.270 nan 0.000 0.452 157 Q N -0.709 119.084 119.800 -0.011 0.000 2.413 157 Q HA 0.885 5.225 4.340 -0.001 0.000 0.276 157 Q C -1.645 174.457 176.000 0.170 0.000 1.099 157 Q CA -1.133 54.691 55.803 0.035 0.000 0.814 157 Q CB 2.300 31.084 28.738 0.077 0.000 1.379 157 Q HN 0.529 nan 8.270 nan 0.000 0.436 158 A N 1.700 124.662 122.820 0.236 0.000 2.455 158 A HA 0.465 4.785 4.320 -0.001 0.000 0.300 158 A C -2.119 175.575 177.584 0.183 0.000 1.040 158 A CA -0.654 51.523 52.037 0.232 0.000 0.697 158 A CB 1.285 20.356 19.000 0.118 0.000 1.265 158 A HN 0.726 nan 8.150 nan 0.000 0.407 159 Y N 2.925 123.190 120.300 -0.059 0.000 2.393 159 Y HA 0.583 5.133 4.550 -0.001 0.000 0.338 159 Y C -0.770 175.006 175.900 -0.207 0.000 1.029 159 Y CA -0.330 57.500 58.100 -0.450 0.000 1.239 159 Y CB 0.445 38.687 38.460 -0.363 0.000 1.170 159 Y HN 0.494 nan 8.280 nan 0.000 0.515 160 L N 10.268 131.095 121.223 -0.659 0.000 2.492 160 L HA 0.352 4.691 4.340 -0.001 0.000 0.258 160 L C -2.505 174.062 176.870 -0.504 0.000 1.028 160 L CA -2.073 52.533 54.840 -0.391 0.000 0.900 160 L CB 1.682 43.651 42.059 -0.150 0.000 1.191 160 L HN 0.541 nan 8.230 nan 0.000 0.459 161 P HA 0.089 nan 4.420 nan 0.000 0.271 161 P C 0.097 177.278 177.300 -0.199 0.000 1.218 161 P CA -0.089 62.783 63.100 -0.379 0.000 0.780 161 P CB 0.647 32.197 31.700 -0.249 0.000 0.901 162 T N -0.800 113.654 114.554 -0.168 0.000 2.856 162 T HA 0.258 4.607 4.350 -0.001 0.000 0.306 162 T C 0.122 174.785 174.700 -0.062 0.000 1.062 162 T CA -0.425 61.611 62.100 -0.106 0.000 1.083 162 T CB 0.061 68.863 68.868 -0.110 0.000 0.984 162 T HN 0.152 nan 8.240 nan 0.000 0.542 163 V N 3.610 123.504 119.914 -0.032 0.000 2.407 163 V HA 0.323 4.442 4.120 -0.001 0.000 0.291 163 V C 0.036 176.098 176.094 -0.053 0.000 1.018 163 V CA -1.110 61.157 62.300 -0.055 0.000 0.842 163 V CB 1.055 32.855 31.823 -0.039 0.000 0.996 163 V HN 1.150 nan 8.190 nan 0.000 0.426 164 D N 2.855 123.217 120.400 -0.063 0.000 2.363 164 D HA -0.059 4.580 4.640 -0.001 0.000 0.240 164 D C 1.084 177.388 176.300 0.007 0.000 1.236 164 D CA -0.202 53.791 54.000 -0.011 0.000 0.927 164 D CB 0.651 41.450 40.800 -0.002 0.000 1.150 164 D HN 0.458 nan 8.370 nan 0.000 0.458 165 Y N 0.784 121.058 120.300 -0.044 0.000 2.165 165 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 165 Y C 2.430 178.309 175.900 -0.034 0.000 1.155 165 Y CA 2.613 60.696 58.100 -0.029 0.000 1.164 165 Y CB -0.721 37.728 38.460 -0.018 0.000 0.978 165 Y HN 0.483 nan 8.280 nan 0.000 0.513 166 A N 0.501 123.257 122.820 -0.107 0.000 1.892 166 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 166 A C 2.328 179.760 177.584 -0.253 0.000 1.188 166 A CA 2.332 54.255 52.037 -0.191 0.000 0.631 166 A CB -1.180 17.791 19.000 -0.049 0.000 0.822 166 A HN 0.587 nan 8.150 nan 0.000 0.447 167 I N -1.349 119.072 120.570 -0.248 0.000 2.233 167 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 167 I C 2.644 178.453 176.117 -0.514 0.000 1.093 167 I CA 1.110 62.176 61.300 -0.390 0.000 1.380 167 I CB -0.410 37.318 38.000 -0.454 0.000 1.067 167 I HN 0.521 nan 8.210 nan 0.000 0.413 168 c N 0.995 119.376 118.600 -0.365 0.000 2.435 168 c HA -0.052 4.517 4.570 -0.001 0.000 0.279 168 c C 2.230 176.321 174.090 0.000 0.000 1.321 168 c CA 1.019 57.254 56.329 -0.156 0.000 1.752 168 c CB -1.148 41.360 42.510 -0.003 0.000 1.959 168 c HN 0.557 nan 8.230 nan 0.000 0.500 169 S N 0.573 116.140 115.700 -0.221 0.000 3.965 169 S HA 0.255 4.724 4.470 -0.001 0.000 0.195 169 S C 1.036 175.579 174.600 -0.096 0.000 1.449 169 S CA 0.644 58.733 58.200 -0.184 0.000 0.965 169 S CB -0.098 62.745 63.200 -0.595 0.000 1.459 169 S HN 0.981 nan 8.310 nan 0.000 0.476 170 S N 0.572 116.298 115.700 0.044 0.000 2.553 170 S HA -0.360 4.109 4.470 -0.001 0.000 0.320 170 S C 0.736 175.215 174.600 -0.200 0.000 1.171 170 S CA 1.749 59.907 58.200 -0.071 0.000 1.125 170 S CB -1.464 61.677 63.200 -0.098 0.000 0.644 170 S HN 0.778 nan 8.310 nan 0.000 0.503 171 Y N -0.723 119.529 120.300 -0.080 0.000 3.261 171 Y HA 0.440 4.990 4.550 -0.001 0.000 0.402 171 Y C 1.948 177.751 175.900 -0.161 0.000 1.018 171 Y CA 0.113 58.145 58.100 -0.114 0.000 1.583 171 Y CB -0.705 37.760 38.460 0.009 0.000 1.391 171 Y HN 0.189 nan 8.280 nan 0.000 0.689 172 W N 0.357 121.783 121.300 0.210 0.000 3.197 172 W HA 0.319 4.978 4.660 -0.001 0.000 0.274 172 W C 1.250 177.822 176.519 0.088 0.000 1.297 172 W CA 0.797 58.224 57.345 0.136 0.000 1.662 172 W CB -0.302 29.256 29.460 0.164 0.000 1.106 172 W HN 0.679 nan 8.180 nan 0.000 0.663 173 G N 1.277 110.231 108.800 0.257 0.000 2.582 173 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.288 173 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.288 173 G C 1.194 176.184 174.900 0.150 0.000 1.247 173 G CA 1.235 46.425 45.100 0.151 0.000 0.972 173 G HN 0.449 nan 8.290 nan 0.000 0.557 174 S N -1.234 114.538 115.700 0.121 0.000 2.500 174 S HA -0.032 4.437 4.470 -0.001 0.000 0.239 174 S C 2.093 176.771 174.600 0.131 0.000 0.989 174 S CA 2.327 60.593 58.200 0.110 0.000 0.951 174 S CB -0.458 62.788 63.200 0.076 0.000 0.759 174 S HN 1.013 nan 8.310 nan 0.000 0.523 175 T N 1.580 116.245 114.554 0.185 0.000 2.867 175 T HA 0.113 4.462 4.350 -0.001 0.000 0.268 175 T C 0.660 175.452 174.700 0.154 0.000 1.057 175 T CA 0.717 62.918 62.100 0.168 0.000 1.136 175 T CB -0.199 68.864 68.868 0.325 0.000 0.874 175 T HN 0.270 nan 8.240 nan 0.000 0.466 176 V N 2.942 122.973 119.914 0.195 0.000 2.498 176 V HA 0.293 4.412 4.120 -0.001 0.000 0.279 176 V C 0.041 176.281 176.094 0.244 0.000 1.048 176 V CA -0.507 61.888 62.300 0.158 0.000 0.967 176 V CB 1.271 33.165 31.823 0.118 0.000 0.988 176 V HN 0.168 nan 8.190 nan 0.000 0.473 177 K N 3.194 123.707 120.400 0.189 0.000 2.238 177 K HA 0.363 4.682 4.320 -0.001 0.000 0.239 177 K C 0.643 177.268 176.600 0.042 0.000 0.987 177 K CA -0.916 55.455 56.287 0.140 0.000 0.857 177 K CB 0.867 33.370 32.500 0.005 0.000 1.154 177 K HN 0.441 nan 8.250 nan 0.000 0.439 178 N N 0.310 118.855 118.700 -0.259 0.000 2.550 178 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 178 N C 0.645 176.039 175.510 -0.193 0.000 1.110 178 N CA 0.751 53.543 53.050 -0.431 0.000 0.912 178 N CB 0.128 38.213 38.487 -0.670 0.000 0.968 178 N HN 0.513 nan 8.380 nan 0.000 0.448 179 S N -1.264 114.354 115.700 -0.136 0.000 2.650 179 S HA 0.200 4.669 4.470 -0.001 0.000 0.219 179 S C 0.464 175.068 174.600 0.006 0.000 0.960 179 S CA -0.184 57.962 58.200 -0.090 0.000 0.925 179 S CB -0.264 62.849 63.200 -0.145 0.000 0.775 179 S HN 0.150 nan 8.310 nan 0.000 0.525 180 M N 0.768 120.372 119.600 0.007 0.000 2.716 180 M HA 0.569 5.048 4.480 -0.001 0.000 0.307 180 M C -1.282 175.049 176.300 0.051 0.000 1.223 180 M CA -0.841 54.477 55.300 0.029 0.000 0.871 180 M CB 2.447 35.039 32.600 -0.014 0.000 1.739 180 M HN -0.147 nan 8.290 nan 0.000 0.475 181 V N 0.691 120.652 119.914 0.078 0.000 2.495 181 V HA 0.427 4.546 4.120 -0.001 0.000 0.298 181 V C -0.831 175.353 176.094 0.150 0.000 1.031 181 V CA -0.757 61.596 62.300 0.087 0.000 0.871 181 V CB 1.754 33.602 31.823 0.041 0.000 0.988 181 V HN 0.959 nan 8.190 nan 0.000 0.432 182 c N 3.777 122.438 118.600 0.102 0.000 2.366 182 c HA 0.965 5.534 4.570 -0.001 0.000 0.345 182 c C 0.494 174.672 174.090 0.147 0.000 1.209 182 c CA -0.463 55.946 56.329 0.133 0.000 2.050 182 c CB 0.684 43.259 42.510 0.108 0.000 2.359 182 c HN 1.054 nan 8.230 nan 0.000 0.527 183 A N 1.950 124.911 122.820 0.236 0.000 2.547 183 A HA 0.878 5.197 4.320 -0.001 0.000 0.297 183 A C 0.063 177.731 177.584 0.140 0.000 1.056 183 A CA 0.492 52.600 52.037 0.120 0.000 0.688 183 A CB 0.833 19.825 19.000 -0.012 0.000 1.282 183 A HN 2.432 nan 8.150 nan 0.000 0.400 184 G N 0.998 109.827 108.800 0.048 0.000 2.603 184 G HA2 0.406 4.366 3.960 -0.001 0.000 0.245 184 G HA3 0.406 4.366 3.960 -0.001 0.000 0.245 184 G C 1.475 176.438 174.900 0.105 0.000 1.195 184 G CA 1.565 46.697 45.100 0.053 0.000 0.953 184 G HN 2.885 nan 8.290 nan 0.000 0.566 185 G N -0.216 108.652 108.800 0.113 0.000 2.143 185 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.249 185 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.249 185 G C 0.832 175.765 174.900 0.054 0.000 0.981 185 G CA 1.493 46.656 45.100 0.105 0.000 0.665 185 G HN 2.243 nan 8.290 nan 0.000 0.528 186 D N 0.115 120.545 120.400 0.049 0.000 2.349 186 D HA 0.330 4.969 4.640 -0.001 0.000 0.224 186 D C 1.773 178.083 176.300 0.017 0.000 1.029 186 D CA 0.768 54.789 54.000 0.035 0.000 0.879 186 D CB -0.690 40.137 40.800 0.045 0.000 0.906 186 D HN 1.646 nan 8.370 nan 0.000 0.528 187 G N 0.927 109.733 108.800 0.011 0.000 2.149 187 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.235 187 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.235 187 G C 0.077 174.986 174.900 0.015 0.000 1.018 187 G CA -0.101 44.999 45.100 0.001 0.000 0.728 187 G HN 0.465 nan 8.290 nan 0.000 0.508 188 R N 0.194 120.725 120.500 0.052 0.000 2.474 188 R HA 0.233 4.573 4.340 -0.001 0.000 0.275 188 R C 0.864 177.200 176.300 0.060 0.000 0.945 188 R CA 1.646 57.783 56.100 0.060 0.000 1.115 188 R CB 0.080 30.422 30.300 0.070 0.000 0.874 188 R HN 1.191 nan 8.270 nan 0.000 0.421 189 S N 0.052 115.790 115.700 0.064 0.000 2.627 189 S HA 0.472 4.942 4.470 -0.001 0.000 0.268 189 S C -0.223 174.415 174.600 0.064 0.000 1.130 189 S CA -0.747 57.494 58.200 0.068 0.000 0.819 189 S CB 1.166 64.403 63.200 0.062 0.000 1.100 189 S HN 0.708 nan 8.310 nan 0.000 0.465 190 G N -0.671 108.160 108.800 0.051 0.000 2.616 190 G HA2 0.576 4.536 3.960 -0.001 0.000 0.268 190 G HA3 0.576 4.536 3.960 -0.001 0.000 0.268 190 G C -0.210 174.714 174.900 0.041 0.000 1.213 190 G CA -0.104 45.017 45.100 0.034 0.000 0.926 190 G HN 1.309 nan 8.290 nan 0.000 0.523 191 c N -1.756 116.879 118.600 0.057 0.000 3.295 191 c HA 0.498 5.067 4.570 -0.001 0.000 0.341 191 c C -0.714 173.435 174.090 0.099 0.000 1.418 191 c CA -0.740 55.634 56.329 0.074 0.000 1.240 191 c CB 0.943 43.496 42.510 0.073 0.000 1.562 191 c HN 0.829 nan 8.230 nan 0.000 0.457 192 Q N 0.798 120.662 119.800 0.107 0.000 2.283 192 Q HA 0.414 4.753 4.340 -0.001 0.000 0.301 192 Q C 1.028 177.132 176.000 0.173 0.000 1.063 192 Q CA 2.265 58.148 55.803 0.133 0.000 0.952 192 Q CB 0.267 29.078 28.738 0.121 0.000 1.166 192 Q HN 1.551 nan 8.270 nan 0.000 0.381 193 G N 2.370 111.295 108.800 0.208 0.000 2.238 193 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 193 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 193 G C 0.495 175.608 174.900 0.356 0.000 0.996 193 G CA 0.138 45.422 45.100 0.306 0.000 0.632 193 G HN 0.626 nan 8.290 nan 0.000 0.503 194 D N 0.986 121.521 120.400 0.225 0.000 2.305 194 D HA 0.193 4.832 4.640 -0.001 0.000 0.206 194 D C 1.446 177.824 176.300 0.131 0.000 0.974 194 D CA 0.734 54.842 54.000 0.180 0.000 0.871 194 D CB 0.061 40.925 40.800 0.106 0.000 0.947 194 D HN 0.347 nan 8.370 nan 0.000 0.516 195 S N -0.503 115.268 115.700 0.120 0.000 2.571 195 S HA 0.239 4.709 4.470 -0.001 0.000 0.298 195 S C 1.576 176.165 174.600 -0.019 0.000 1.280 195 S CA 0.977 59.217 58.200 0.066 0.000 1.052 195 S CB 0.766 64.055 63.200 0.148 0.000 0.799 195 S HN 0.495 nan 8.310 nan 0.000 0.501 196 G N 2.047 110.807 108.800 -0.067 0.000 2.284 196 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.247 196 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.247 196 G C 0.450 175.352 174.900 0.004 0.000 1.012 196 G CA 0.106 45.159 45.100 -0.078 0.000 0.618 196 G HN 1.138 nan 8.290 nan 0.000 0.521 197 G N 0.916 109.744 108.800 0.047 0.000 2.588 197 G HA2 0.637 4.597 3.960 -0.001 0.000 0.281 197 G HA3 0.637 4.597 3.960 -0.001 0.000 0.281 197 G C -2.053 172.851 174.900 0.007 0.000 1.236 197 G CA -0.293 44.839 45.100 0.052 0.000 0.969 197 G HN 0.378 nan 8.290 nan 0.000 0.504 198 P HA 0.280 nan 4.420 nan 0.000 0.282 198 P C -1.019 176.045 177.300 -0.394 0.000 1.249 198 P CA -0.514 62.401 63.100 -0.308 0.000 0.806 198 P CB 1.849 33.187 31.700 -0.604 0.000 0.984 199 L N 4.172 125.138 121.223 -0.429 0.000 2.298 199 L HA 0.367 4.706 4.340 -0.001 0.000 0.284 199 L C -0.276 176.351 176.870 -0.405 0.000 1.013 199 L CA -0.388 54.127 54.840 -0.543 0.000 0.824 199 L CB 0.172 41.654 42.059 -0.963 0.000 1.221 199 L HN 0.354 nan 8.230 nan 0.000 0.418 200 H N 4.466 123.446 119.070 -0.150 0.000 2.552 200 H HA 0.392 4.947 4.556 -0.001 0.000 0.311 200 H C -0.825 174.664 175.328 0.267 0.000 1.071 200 H CA -0.556 55.542 56.048 0.083 0.000 1.307 200 H CB 1.144 30.887 29.762 -0.031 0.000 1.416 200 H HN 0.582 nan 8.280 nan 0.000 0.464 201 c N 4.090 122.932 118.600 0.403 0.000 2.455 201 c HA 0.214 4.783 4.570 -0.001 0.000 0.320 201 c C 0.290 174.435 174.090 0.091 0.000 1.226 201 c CA -0.908 55.522 56.329 0.167 0.000 1.569 201 c CB 1.296 43.651 42.510 -0.259 0.000 2.200 201 c HN 0.636 nan 8.230 nan 0.000 0.491 202 L N 4.338 125.479 121.223 -0.136 0.000 2.278 202 L HA 0.667 5.006 4.340 -0.001 0.000 0.287 202 L C -0.532 176.212 176.870 -0.209 0.000 1.072 202 L CA 0.628 55.199 54.840 -0.448 0.000 0.819 202 L CB 0.477 42.185 42.059 -0.586 0.000 1.176 202 L HN 0.564 nan 8.230 nan 0.000 0.435 203 V N 4.797 124.629 119.914 -0.138 0.000 2.623 203 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 203 V C 0.200 176.269 176.094 -0.041 0.000 1.054 203 V CA -1.046 61.214 62.300 -0.067 0.000 0.882 203 V CB 1.603 33.424 31.823 -0.003 0.000 1.002 203 V HN 0.839 nan 8.190 nan 0.000 0.424 204 N N 3.354 122.032 118.700 -0.038 0.000 2.716 204 N HA -0.236 4.503 4.740 -0.001 0.000 0.250 204 N C 1.116 176.605 175.510 -0.033 0.000 1.033 204 N CA 0.828 53.863 53.050 -0.025 0.000 0.727 204 N CB -0.714 37.769 38.487 -0.006 0.000 0.950 204 N HN 1.546 nan 8.380 nan 0.000 0.541 205 G N -0.941 107.821 108.800 -0.063 0.000 2.179 205 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.260 205 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.260 205 G C -0.169 174.684 174.900 -0.077 0.000 0.977 205 G CA 0.653 45.712 45.100 -0.068 0.000 0.641 205 G HN 0.612 nan 8.290 nan 0.000 0.533 206 Q N -0.589 119.167 119.800 -0.074 0.000 2.356 206 Q HA 0.614 4.954 4.340 -0.001 0.000 0.270 206 Q C -0.943 175.044 176.000 -0.023 0.000 1.058 206 Q CA -1.012 54.785 55.803 -0.011 0.000 0.802 206 Q CB 1.328 30.089 28.738 0.039 0.000 1.303 206 Q HN 0.259 nan 8.270 nan 0.000 0.444 207 Y N 0.956 121.336 120.300 0.134 0.000 2.359 207 Y HA 0.477 5.026 4.550 -0.001 0.000 0.330 207 Y C 0.326 176.360 175.900 0.224 0.000 1.143 207 Y CA 0.287 58.518 58.100 0.218 0.000 1.318 207 Y CB 1.473 40.114 38.460 0.301 0.000 1.234 207 Y HN 0.668 nan 8.280 nan 0.000 0.522 208 A N 2.159 125.233 122.820 0.423 0.000 2.479 208 A HA 0.726 5.045 4.320 -0.001 0.000 0.296 208 A C -1.515 176.283 177.584 0.356 0.000 1.121 208 A CA -0.799 51.436 52.037 0.330 0.000 0.743 208 A CB 1.096 20.235 19.000 0.232 0.000 1.323 208 A HN 0.441 nan 8.150 nan 0.000 0.415 209 V N 2.879 122.897 119.914 0.174 0.000 2.339 209 V HA 0.172 4.291 4.120 -0.001 0.000 0.261 209 V C 0.824 176.912 176.094 -0.009 0.000 1.058 209 V CA -0.001 62.331 62.300 0.054 0.000 0.897 209 V CB -0.315 31.505 31.823 -0.005 0.000 1.052 209 V HN 0.997 nan 8.190 nan 0.000 0.480 210 H N 3.144 122.172 119.070 -0.070 0.000 2.544 210 H HA 0.227 4.782 4.556 -0.001 0.000 0.269 210 H C 1.108 176.377 175.328 -0.098 0.000 0.970 210 H CA 0.741 56.747 56.048 -0.071 0.000 1.219 210 H CB 1.250 30.961 29.762 -0.085 0.000 1.421 210 H HN 0.680 nan 8.280 nan 0.000 0.555 211 G N 0.392 109.148 108.800 -0.074 0.000 2.612 211 G HA2 0.444 4.403 3.960 -0.001 0.000 0.298 211 G HA3 0.444 4.403 3.960 -0.001 0.000 0.298 211 G C -1.337 173.585 174.900 0.037 0.000 1.336 211 G CA -0.361 44.708 45.100 -0.051 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.356 121.349 119.914 0.133 0.000 2.357 212 V HA 0.330 4.450 4.120 -0.001 0.000 0.284 212 V C 0.479 176.671 176.094 0.163 0.000 1.018 212 V CA -0.641 61.718 62.300 0.098 0.000 0.841 212 V CB 1.307 33.122 31.823 -0.013 0.000 0.991 212 V HN 0.817 nan 8.190 nan 0.000 0.437 213 T N 3.641 118.307 114.554 0.187 0.000 2.871 213 T HA 0.052 4.402 4.350 -0.001 0.000 0.296 213 T C 1.021 175.653 174.700 -0.115 0.000 0.998 213 T CA 0.816 62.872 62.100 -0.074 0.000 1.162 213 T CB 0.948 69.796 68.868 -0.034 0.000 0.947 213 T HN 0.818 nan 8.240 nan 0.000 0.536 214 S N 2.354 117.903 115.700 -0.252 0.000 2.979 214 S HA 0.473 4.943 4.470 -0.001 0.000 0.243 214 S C -0.200 174.467 174.600 0.113 0.000 1.036 214 S CA -0.394 57.811 58.200 0.007 0.000 0.846 214 S CB 0.238 63.434 63.200 -0.006 0.000 0.806 214 S HN 0.690 nan 8.310 nan 0.000 0.568 215 F N 0.200 120.019 119.950 -0.217 0.000 2.668 215 F HA 0.715 5.241 4.527 -0.001 0.000 0.309 215 F C -0.117 175.593 175.800 -0.150 0.000 1.117 215 F CA -0.679 57.216 58.000 -0.175 0.000 0.951 215 F CB 1.174 40.063 39.000 -0.185 0.000 1.323 215 F HN 0.038 nan 8.300 nan 0.000 0.451 216 V N 0.163 120.227 119.914 0.250 0.000 5.082 216 V HA 0.570 4.689 4.120 -0.001 0.000 0.154 216 V C 1.062 177.511 176.094 0.591 0.000 0.918 216 V CA -0.178 62.337 62.300 0.358 0.000 1.435 216 V CB 0.238 32.173 31.823 0.188 0.000 2.319 216 V HN 0.835 nan 8.190 nan 0.000 0.393 217 R N -0.587 119.997 120.500 0.140 0.000 2.279 217 R HA 0.496 4.836 4.340 -0.001 0.000 0.195 217 R C 2.083 178.407 176.300 0.040 0.000 0.905 217 R CA 0.290 56.435 56.100 0.074 0.000 1.044 217 R CB 0.152 30.480 30.300 0.046 0.000 1.056 217 R HN 0.481 nan 8.270 nan 0.000 0.535 218 L N -0.126 121.109 121.223 0.019 0.000 2.313 218 L HA 0.099 4.438 4.340 -0.001 0.000 0.214 218 L C 0.820 177.693 176.870 0.006 0.000 1.119 218 L CA 0.629 55.465 54.840 -0.006 0.000 0.809 218 L CB 0.233 42.267 42.059 -0.043 0.000 0.933 218 L HN 0.306 nan 8.230 nan 0.000 0.449 219 G N -3.145 105.671 108.800 0.027 0.000 2.336 219 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.300 219 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.300 219 G C -0.703 174.230 174.900 0.054 0.000 1.375 219 G CA -0.526 44.594 45.100 0.034 0.000 0.885 219 G HN -0.209 nan 8.290 nan 0.000 0.599 220 c N 0.300 118.934 118.600 0.055 0.000 2.507 220 c HA 0.527 5.097 4.570 -0.001 0.000 0.301 220 c C 0.611 174.736 174.090 0.058 0.000 1.351 220 c CA 0.402 56.771 56.329 0.066 0.000 1.650 220 c CB -2.458 40.088 42.510 0.061 0.000 1.676 220 c HN 1.051 nan 8.230 nan 0.000 0.594 221 V N -0.499 119.412 119.914 -0.005 0.000 2.323 221 V HA -0.026 4.093 4.120 -0.001 0.000 0.272 221 V C -0.007 176.041 176.094 -0.078 0.000 1.806 221 V CA -0.593 61.677 62.300 -0.050 0.000 0.734 221 V CB -0.573 31.203 31.823 -0.079 0.000 1.276 221 V HN 0.318 nan 8.190 nan 0.000 0.470 222 T N 6.132 120.633 114.554 -0.089 0.000 2.908 222 T HA 0.311 4.660 4.350 -0.001 0.000 0.301 222 T C 1.018 175.589 174.700 -0.215 0.000 1.019 222 T CA 0.827 62.859 62.100 -0.113 0.000 1.152 222 T CB 0.112 68.918 68.868 -0.102 0.000 0.966 222 T HN 0.871 nan 8.240 nan 0.000 0.540 223 R N 0.279 120.627 120.500 -0.254 0.000 3.953 223 R HA -0.135 4.204 4.340 -0.001 0.000 0.340 223 R C -0.410 175.640 176.300 -0.416 0.000 1.195 223 R CA 0.745 56.522 56.100 -0.539 0.000 0.929 223 R CB -0.937 28.818 30.300 -0.908 0.000 1.402 223 R HN 0.452 nan 8.270 nan 0.000 0.540 224 K N 0.538 120.787 120.400 -0.251 0.000 2.762 224 K HA 0.255 4.575 4.320 -0.001 0.000 0.180 224 K C -2.387 174.321 176.600 0.180 0.000 1.067 224 K CA -1.595 54.497 56.287 -0.325 0.000 0.973 224 K CB 1.560 33.768 32.500 -0.486 0.000 1.290 224 K HN 0.057 nan 8.250 nan 0.000 0.604 225 P HA -0.026 nan 4.420 nan 0.000 0.269 225 P C -0.103 177.406 177.300 0.348 0.000 1.217 225 P CA 0.046 63.351 63.100 0.340 0.000 0.783 225 P CB 0.408 32.307 31.700 0.333 0.000 0.898 226 T N 0.821 115.462 114.554 0.144 0.000 2.940 226 T HA 0.194 4.543 4.350 -0.001 0.000 0.309 226 T C 0.338 174.805 174.700 -0.390 0.000 1.056 226 T CA -0.048 61.970 62.100 -0.138 0.000 1.137 226 T CB 0.077 68.822 68.868 -0.205 0.000 0.976 226 T HN 0.120 nan 8.240 nan 0.000 0.547 227 V N 3.605 122.993 119.914 -0.877 0.000 2.513 227 V HA 0.631 4.750 4.120 -0.001 0.000 0.299 227 V C -0.667 174.788 176.094 -1.066 0.000 1.035 227 V CA -0.809 60.893 62.300 -0.997 0.000 0.889 227 V CB 1.179 31.914 31.823 -1.814 0.000 0.988 227 V HN 0.768 nan 8.190 nan 0.000 0.440 228 F N 0.317 120.054 119.950 -0.354 0.000 2.563 228 F HA 0.487 5.014 4.527 -0.001 0.000 0.316 228 F C 0.691 176.401 175.800 -0.151 0.000 1.076 228 F CA -0.835 57.041 58.000 -0.206 0.000 0.921 228 F CB 1.866 40.785 39.000 -0.135 0.000 1.209 228 F HN 0.322 nan 8.300 nan 0.000 0.462 229 T N 1.711 116.300 114.554 0.057 0.000 2.902 229 T HA 0.062 4.412 4.350 -0.001 0.000 0.301 229 T C 0.241 175.001 174.700 0.101 0.000 1.012 229 T CA -0.228 61.890 62.100 0.030 0.000 1.151 229 T CB 0.208 69.014 68.868 -0.105 0.000 0.946 229 T HN 0.478 nan 8.240 nan 0.000 0.542 230 R N 3.648 124.237 120.500 0.149 0.000 2.309 230 R HA 0.193 4.533 4.340 -0.001 0.000 0.331 230 R C 1.048 177.470 176.300 0.203 0.000 1.116 230 R CA -0.283 55.900 56.100 0.139 0.000 0.970 230 R CB -0.167 30.185 30.300 0.087 0.000 1.024 230 R HN 0.534 nan 8.270 nan 0.000 0.472 231 V N 3.001 122.988 119.914 0.122 0.000 2.324 231 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 231 V C 2.127 178.300 176.094 0.132 0.000 1.060 231 V CA 2.389 64.768 62.300 0.131 0.000 1.042 231 V CB -0.464 31.371 31.823 0.019 0.000 0.650 231 V HN 0.936 nan 8.190 nan 0.000 0.450 232 S N 0.543 116.260 115.700 0.029 0.000 2.555 232 S HA 0.057 4.526 4.470 -0.001 0.000 0.230 232 S C 1.770 176.359 174.600 -0.019 0.000 0.978 232 S CA 0.884 59.077 58.200 -0.012 0.000 0.934 232 S CB -0.241 62.930 63.200 -0.049 0.000 0.766 232 S HN 0.575 nan 8.310 nan 0.000 0.533 233 A N -0.078 122.721 122.820 -0.036 0.000 2.169 233 A HA 0.319 4.638 4.320 -0.001 0.000 0.212 233 A C 0.996 178.286 177.584 -0.491 0.000 1.153 233 A CA 0.278 52.142 52.037 -0.288 0.000 0.756 233 A CB -0.450 18.293 19.000 -0.428 0.000 0.813 233 A HN 0.662 nan 8.150 nan 0.000 0.471 234 Y N -1.355 118.991 120.300 0.077 0.000 2.641 234 Y HA 0.271 4.820 4.550 -0.001 0.000 0.248 234 Y C 1.505 177.530 175.900 0.208 0.000 1.170 234 Y CA -0.859 57.355 58.100 0.190 0.000 1.201 234 Y CB 0.374 38.965 38.460 0.220 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N -0.617 120.056 120.570 0.171 0.000 2.226 235 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 235 I C 2.079 178.248 176.117 0.087 0.000 1.100 235 I CA 1.348 62.712 61.300 0.105 0.000 1.374 235 I CB -1.093 36.929 38.000 0.036 0.000 1.057 235 I HN 0.136 nan 8.210 nan 0.000 0.413 236 S N -0.135 115.620 115.700 0.091 0.000 2.368 236 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 236 S C 1.689 176.343 174.600 0.091 0.000 1.030 236 S CA 1.312 59.550 58.200 0.064 0.000 0.999 236 S CB -0.486 62.747 63.200 0.056 0.000 0.844 236 S HN 0.589 nan 8.310 nan 0.000 0.459 237 W N 2.328 123.649 121.300 0.034 0.000 2.333 237 W HA -0.158 4.502 4.660 -0.001 0.000 0.316 237 W C 1.719 178.229 176.519 -0.014 0.000 1.215 237 W CA 1.297 58.668 57.345 0.043 0.000 1.278 237 W CB -0.650 28.936 29.460 0.210 0.000 1.154 237 W HN 0.200 nan 8.180 nan 0.000 0.486 238 I N 1.044 121.605 120.570 -0.015 0.000 2.118 238 I HA -0.447 3.723 4.170 -0.001 0.000 0.241 238 I C 2.266 178.132 176.117 -0.419 0.000 1.070 238 I CA 1.928 63.035 61.300 -0.322 0.000 1.327 238 I CB -0.909 37.063 38.000 -0.046 0.000 1.034 238 I HN 0.068 nan 8.210 nan 0.000 0.405 239 N N 1.004 119.561 118.700 -0.238 0.000 2.104 239 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 239 N C 1.565 176.906 175.510 -0.282 0.000 1.024 239 N CA 1.313 54.224 53.050 -0.231 0.000 0.853 239 N CB -0.697 37.713 38.487 -0.128 0.000 1.008 239 N HN 0.371 nan 8.380 nan 0.000 0.424 240 N N 0.564 119.095 118.700 -0.281 0.000 2.120 240 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 240 N C 1.864 177.152 175.510 -0.370 0.000 1.024 240 N CA 0.568 53.456 53.050 -0.270 0.000 0.852 240 N CB -0.518 37.840 38.487 -0.214 0.000 1.003 240 N HN 0.057 nan 8.380 nan 0.000 0.424 241 V N 1.511 121.064 119.914 -0.602 0.000 2.358 241 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 241 V C 2.248 177.988 176.094 -0.590 0.000 1.047 241 V CA 1.150 63.065 62.300 -0.641 0.000 1.035 241 V CB -0.329 30.899 31.823 -0.990 0.000 0.658 241 V HN 0.213 nan 8.190 nan 0.000 0.452 242 I N 0.300 120.433 120.570 -0.728 0.000 2.315 242 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 242 I C 2.578 178.515 176.117 -0.299 0.000 1.117 242 I CA 1.315 62.140 61.300 -0.792 0.000 1.404 242 I CB -0.454 37.035 38.000 -0.852 0.000 1.071 242 I HN 0.272 nan 8.210 nan 0.000 0.419 243 A N 0.377 123.051 122.820 -0.243 0.000 2.015 243 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 243 A C 2.330 179.868 177.584 -0.077 0.000 1.163 243 A CA 1.841 53.804 52.037 -0.123 0.000 0.646 243 A CB -0.570 18.359 19.000 -0.118 0.000 0.806 243 A HN 0.507 nan 8.150 nan 0.000 0.448 244 S N -0.862 114.778 115.700 -0.101 0.000 2.593 244 S HA 0.152 4.622 4.470 -0.001 0.000 0.217 244 S C 0.553 175.160 174.600 0.011 0.000 0.966 244 S CA -0.396 57.774 58.200 -0.049 0.000 0.914 244 S CB -0.102 63.056 63.200 -0.070 0.000 0.776 244 S HN 0.502 nan 8.310 nan 0.000 0.523 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.171 53.050 0.201 0.000 0.885 245 N CB 0.000 38.709 38.487 0.370 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667