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 3ks2_1_J DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.696 119.875 120.570 0.001 0.000 4.519 19 I HA -0.421 3.749 4.170 -0.000 0.000 0.056 19 I C 0.554 176.673 176.117 0.002 0.000 0.610 19 I CA 2.994 64.295 61.300 0.002 0.000 0.951 19 I CB -1.564 36.437 38.000 0.002 0.000 0.858 19 I HN 1.790 nan 8.210 nan 0.000 0.164 20 N N -0.478 118.223 118.700 0.002 0.000 4.875 20 N HA -0.256 4.484 4.740 -0.000 0.000 0.299 20 N C 0.339 175.851 175.510 0.004 0.000 0.905 20 N CA 1.890 54.942 53.050 0.003 0.000 1.035 20 N CB -1.192 37.297 38.487 0.003 0.000 0.829 20 N HN 0.477 nan 8.380 nan 0.000 0.545 21 S N -1.061 114.642 115.700 0.004 0.000 2.931 21 S HA 0.621 5.091 4.470 -0.000 0.000 0.251 21 S C 0.716 175.319 174.600 0.006 0.000 1.078 21 S CA 1.560 59.764 58.200 0.006 0.000 0.835 21 S CB -0.202 63.002 63.200 0.007 0.000 0.798 21 S HN 1.611 nan 8.310 nan 0.000 0.495 22 G N 0.919 109.722 108.800 0.006 0.000 2.331 22 G HA2 0.292 4.252 3.960 -0.000 0.000 0.479 22 G HA3 0.292 4.252 3.960 -0.000 0.000 0.479 22 G C -0.783 174.120 174.900 0.006 0.000 1.262 22 G CA -0.447 44.657 45.100 0.005 0.000 1.029 22 G HN 0.805 nan 8.290 nan 0.000 0.487 23 A N 0.887 123.710 122.820 0.006 0.000 2.666 23 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 23 A C 0.867 178.455 177.584 0.007 0.000 1.470 23 A CA 1.526 53.566 52.037 0.006 0.000 1.159 23 A CB -1.118 17.885 19.000 0.005 0.000 1.116 23 A HN 2.191 nan 8.150 nan 0.000 0.548 24 T N -1.028 113.530 114.554 0.008 0.000 2.681 24 T HA 0.741 5.091 4.350 -0.000 0.000 0.296 24 T C -0.502 174.204 174.700 0.011 0.000 1.157 24 T CA -0.207 61.899 62.100 0.009 0.000 1.025 24 T CB 1.307 70.181 68.868 0.010 0.000 1.441 24 T HN 1.626 nan 8.240 nan 0.000 0.504 25 L N -1.891 119.340 121.223 0.013 0.000 4.963 25 L HA 0.272 4.612 4.340 -0.000 0.000 0.271 25 L C -0.652 176.229 176.870 0.017 0.000 1.136 25 L CA -0.989 53.860 54.840 0.015 0.000 1.276 25 L CB -1.447 40.620 42.059 0.013 0.000 1.659 25 L HN 0.945 nan 8.230 nan 0.000 0.630 26 K N 2.118 122.530 120.400 0.020 0.000 4.868 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.324 26 K C 0.509 177.124 176.600 0.025 0.000 0.971 26 K CA 1.613 57.913 56.287 0.022 0.000 1.034 26 K CB -0.343 32.167 32.500 0.017 0.000 1.672 26 K HN 0.964 nan 8.250 nan 0.000 0.426 27 D N 0.770 121.190 120.400 0.032 0.000 2.278 27 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 27 D C 1.000 177.321 176.300 0.035 0.000 1.347 27 D CA 0.084 54.105 54.000 0.036 0.000 0.945 27 D CB 0.368 41.196 40.800 0.046 0.000 1.175 27 D HN 0.294 nan 8.370 nan 0.000 0.519 28 I N -1.544 119.048 120.570 0.036 0.000 5.757 28 I HA -0.243 3.927 4.170 -0.000 0.000 0.126 28 I C 0.855 177.000 176.117 0.047 0.000 1.816 28 I CA -0.082 61.238 61.300 0.033 0.000 2.037 28 I CB -2.384 35.631 38.000 0.024 0.000 3.387 28 I HN 0.346 nan 8.210 nan 0.000 0.169 29 N N 1.354 120.097 118.700 0.073 0.000 2.364 29 N HA 0.087 4.827 4.740 -0.000 0.000 0.183 29 N C 1.221 176.769 175.510 0.064 0.000 1.022 29 N CA 1.070 54.195 53.050 0.125 0.000 0.883 29 N CB 0.045 38.648 38.487 0.193 0.000 0.965 29 N HN 0.746 nan 8.380 nan 0.000 0.438 30 A N 1.162 123.988 122.820 0.010 0.000 2.591 30 A HA 0.027 4.347 4.320 -0.000 0.000 0.244 30 A C 0.347 177.863 177.584 -0.114 0.000 1.031 30 A CA 0.407 52.399 52.037 -0.075 0.000 0.767 30 A CB -0.344 18.635 19.000 -0.035 0.000 0.942 30 A HN 0.223 nan 8.150 nan 0.000 0.514 31 I N 4.412 124.839 120.570 -0.238 0.000 2.377 31 I HA 0.260 4.429 4.170 -0.000 0.000 0.293 31 I C -1.973 174.079 176.117 -0.109 0.000 0.987 31 I CA -2.062 59.138 61.300 -0.167 0.000 1.185 31 I CB 1.456 39.313 38.000 -0.238 0.000 1.341 31 I HN 0.456 nan 8.210 nan 0.000 0.455 32 P HA -0.005 nan 4.420 nan 0.000 0.266 32 P C -0.020 177.262 177.300 -0.029 0.000 1.193 32 P CA 0.039 63.120 63.100 -0.032 0.000 0.770 32 P CB 0.680 32.372 31.700 -0.014 0.000 0.836 33 D N 0.705 121.093 120.400 -0.020 0.000 2.144 33 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 33 D C 1.369 177.670 176.300 0.003 0.000 0.978 33 D CA 1.191 55.187 54.000 -0.007 0.000 0.833 33 D CB -0.420 40.377 40.800 -0.006 0.000 0.961 33 D HN 0.576 nan 8.370 nan 0.000 0.470 34 D N 0.096 120.495 120.400 -0.002 0.000 2.309 34 D HA -0.173 4.466 4.640 -0.000 0.000 0.212 34 D C 1.895 178.195 176.300 0.001 0.000 0.968 34 D CA 0.494 54.494 54.000 -0.001 0.000 0.882 34 D CB -0.206 40.592 40.800 -0.004 0.000 0.918 34 D HN 0.268 nan 8.370 nan 0.000 0.503 35 M N -0.730 118.873 119.600 0.006 0.000 2.447 35 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 35 M C 2.141 178.458 176.300 0.028 0.000 1.120 35 M CA 0.253 55.563 55.300 0.016 0.000 1.166 35 M CB 0.088 32.700 32.600 0.019 0.000 1.349 35 M HN -0.093 nan 8.290 nan 0.000 0.463 36 M N 1.161 120.778 119.600 0.027 0.000 2.108 36 M HA -0.227 4.252 4.480 -0.000 0.000 0.261 36 M C 1.102 177.452 176.300 0.084 0.000 1.066 36 M CA 1.998 57.330 55.300 0.053 0.000 1.107 36 M CB -0.357 32.271 32.600 0.047 0.000 1.356 36 M HN 0.218 nan 8.290 nan 0.000 0.406 37 D N 0.044 120.486 120.400 0.069 0.000 2.097 37 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 37 D C 1.637 177.954 176.300 0.029 0.000 0.984 37 D CA 1.371 55.420 54.000 0.083 0.000 0.826 37 D CB -0.563 40.261 40.800 0.040 0.000 0.973 37 D HN 0.371 nan 8.370 nan 0.000 0.460 38 D N 0.328 120.703 120.400 -0.042 0.000 2.182 38 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 38 D C 2.232 178.396 176.300 -0.227 0.000 0.986 38 D CA 0.344 54.239 54.000 -0.175 0.000 0.847 38 D CB -0.152 40.585 40.800 -0.105 0.000 0.942 38 D HN 0.291 nan 8.370 nan 0.000 0.467 39 I N -0.155 120.376 120.570 -0.065 0.000 2.252 39 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 39 I C 2.263 178.240 176.117 -0.233 0.000 1.102 39 I CA 0.747 61.971 61.300 -0.128 0.000 1.385 39 I CB -0.282 37.691 38.000 -0.046 0.000 1.064 39 I HN -0.003 nan 8.210 nan 0.000 0.414 40 Y N 1.927 122.101 120.300 -0.210 0.000 2.114 40 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 40 Y C 2.848 178.618 175.900 -0.216 0.000 1.165 40 Y CA 1.744 59.740 58.100 -0.173 0.000 1.148 40 Y CB -0.518 37.973 38.460 0.051 0.000 0.972 40 Y HN 0.053 nan 8.280 nan 0.000 0.504 41 S N -0.427 115.116 115.700 -0.261 0.000 2.365 41 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 41 S C 1.817 176.191 174.600 -0.377 0.000 1.039 41 S CA 1.904 59.899 58.200 -0.342 0.000 1.033 41 S CB -0.869 62.106 63.200 -0.376 0.000 0.887 41 S HN 0.651 nan 8.310 nan 0.000 0.447 42 Y N 1.525 121.560 120.300 -0.441 0.000 2.224 42 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 42 Y C 2.706 178.196 175.900 -0.684 0.000 1.146 42 Y CA 0.626 58.331 58.100 -0.658 0.000 1.182 42 Y CB -0.576 37.123 38.460 -1.268 0.000 0.983 42 Y HN 0.283 nan 8.280 nan 0.000 0.524 43 A N -0.324 122.138 122.820 -0.598 0.000 1.908 43 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 43 A C 1.953 179.449 177.584 -0.148 0.000 1.181 43 A CA 1.773 53.476 52.037 -0.556 0.000 0.627 43 A CB -1.223 17.043 19.000 -1.224 0.000 0.818 43 A HN 0.520 nan 8.150 nan 0.000 0.445 44 Y N 0.650 120.766 120.300 -0.307 0.000 2.145 44 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 44 Y C 2.204 178.196 175.900 0.153 0.000 1.145 44 Y CA 1.553 59.633 58.100 -0.033 0.000 1.148 44 Y CB -0.581 37.751 38.460 -0.212 0.000 0.981 44 Y HN 0.363 nan 8.280 nan 0.000 0.507 45 D N -0.678 119.859 120.400 0.227 0.000 2.116 45 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 45 D C 2.237 178.771 176.300 0.389 0.000 0.998 45 D CA 1.612 55.775 54.000 0.271 0.000 0.836 45 D CB -0.636 40.369 40.800 0.341 0.000 0.951 45 D HN 0.384 nan 8.370 nan 0.000 0.449 46 F N -1.031 119.005 119.950 0.143 0.000 2.325 46 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 46 F C 2.200 178.105 175.800 0.174 0.000 1.090 46 F CA 0.071 58.167 58.000 0.160 0.000 1.392 46 F CB -0.126 39.014 39.000 0.234 0.000 1.053 46 F HN 0.021 nan 8.300 nan 0.000 0.521 47 Y N 1.476 121.936 120.300 0.267 0.000 2.084 47 Y HA -0.286 4.264 4.550 -0.000 0.000 0.279 47 Y C 2.388 178.315 175.900 0.045 0.000 1.119 47 Y CA 1.524 59.723 58.100 0.165 0.000 1.101 47 Y CB -0.435 38.150 38.460 0.207 0.000 0.989 47 Y HN -0.114 nan 8.280 nan 0.000 0.484 48 N N 0.914 119.532 118.700 -0.136 0.000 2.021 48 N HA -0.227 4.512 4.740 -0.000 0.000 0.198 48 N C 1.264 176.679 175.510 -0.159 0.000 1.041 48 N CA 1.972 54.874 53.050 -0.245 0.000 0.862 48 N CB -0.606 37.771 38.487 -0.183 0.000 1.048 48 N HN 0.333 nan 8.380 nan 0.000 0.427 49 K N 0.439 120.798 120.400 -0.068 0.000 2.665 49 K HA 0.062 4.381 4.320 -0.000 0.000 0.196 49 K C 1.038 177.588 176.600 -0.082 0.000 1.021 49 K CA 0.432 56.677 56.287 -0.070 0.000 1.066 49 K CB -0.442 32.017 32.500 -0.067 0.000 0.849 49 K HN 0.397 nan 8.250 nan 0.000 0.500 50 G N 1.314 110.057 108.800 -0.095 0.000 2.257 50 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 50 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 50 G C 0.164 175.043 174.900 -0.035 0.000 0.984 50 G CA 0.080 45.129 45.100 -0.085 0.000 0.626 50 G HN 0.404 nan 8.290 nan 0.000 0.540 51 R N 0.801 121.288 120.500 -0.021 0.000 2.893 51 R HA 0.331 4.671 4.340 -0.000 0.000 0.243 51 R C 1.463 177.824 176.300 0.103 0.000 1.481 51 R CA -0.618 55.479 56.100 -0.005 0.000 1.250 51 R CB 0.030 30.263 30.300 -0.113 0.000 1.213 51 R HN 0.220 nan 8.270 nan 0.000 0.609 52 I N 1.757 122.381 120.570 0.090 0.000 2.110 52 I HA -0.232 3.938 4.170 -0.000 0.000 0.236 52 I C 1.811 177.997 176.117 0.115 0.000 1.068 52 I CA 1.568 62.952 61.300 0.140 0.000 1.333 52 I CB -0.615 37.442 38.000 0.095 0.000 1.054 52 I HN 0.515 nan 8.210 nan 0.000 0.402 53 E N 0.584 120.816 120.200 0.052 0.000 2.171 53 E HA -0.248 4.101 4.350 -0.000 0.000 0.197 53 E C 1.922 178.529 176.600 0.012 0.000 0.997 53 E CA 1.331 57.740 56.400 0.016 0.000 0.810 53 E CB -0.133 29.564 29.700 -0.004 0.000 0.738 53 E HN 0.598 nan 8.360 nan 0.000 0.467 54 E N 0.558 120.793 120.200 0.059 0.000 2.152 54 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 54 E C 2.023 178.647 176.600 0.040 0.000 0.983 54 E CA 0.847 57.284 56.400 0.061 0.000 0.818 54 E CB -0.049 29.790 29.700 0.231 0.000 0.758 54 E HN 0.243 nan 8.360 nan 0.000 0.467 55 A N 1.573 124.527 122.820 0.224 0.000 2.016 55 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 55 A C 2.043 179.741 177.584 0.190 0.000 1.162 55 A CA 1.055 53.247 52.037 0.258 0.000 0.662 55 A CB -0.327 18.936 19.000 0.438 0.000 0.812 55 A HN 0.261 nan 8.150 nan 0.000 0.450 56 E N 0.158 120.431 120.200 0.122 0.000 2.265 56 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 56 E C 1.507 178.127 176.600 0.034 0.000 0.996 56 E CA 1.372 57.808 56.400 0.060 0.000 0.832 56 E CB -0.082 29.577 29.700 -0.068 0.000 0.756 56 E HN 0.362 nan 8.360 nan 0.000 0.491 57 V N 0.300 120.172 119.914 -0.071 0.000 2.273 57 V HA -0.176 3.943 4.120 -0.000 0.000 0.242 57 V C 1.951 178.011 176.094 -0.057 0.000 1.035 57 V CA 1.440 63.664 62.300 -0.127 0.000 1.013 57 V CB -0.729 30.907 31.823 -0.311 0.000 0.652 57 V HN 0.247 nan 8.190 nan 0.000 0.452 58 F N 0.058 119.936 119.950 -0.120 0.000 2.115 58 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 58 F C 2.158 177.896 175.800 -0.104 0.000 1.092 58 F CA 1.547 59.419 58.000 -0.213 0.000 1.245 58 F CB -1.134 37.605 39.000 -0.435 0.000 0.995 58 F HN 0.078 nan 8.300 nan 0.000 0.481 59 F N -0.549 119.518 119.950 0.195 0.000 2.098 59 F HA -0.109 4.418 4.527 -0.000 0.000 0.294 59 F C 2.655 178.517 175.800 0.104 0.000 1.107 59 F CA 1.126 59.199 58.000 0.121 0.000 1.234 59 F CB -0.531 38.505 39.000 0.061 0.000 1.002 59 F HN -0.271 nan 8.300 nan 0.000 0.472 60 R N -0.129 120.537 120.500 0.277 0.000 2.170 60 R HA -0.239 4.101 4.340 -0.000 0.000 0.242 60 R C 2.157 178.559 176.300 0.170 0.000 1.145 60 R CA 1.481 57.697 56.100 0.193 0.000 0.984 60 R CB -0.545 29.837 30.300 0.137 0.000 0.869 60 R HN 0.335 nan 8.270 nan 0.000 0.455 61 F N 0.745 120.718 119.950 0.038 0.000 2.098 61 F HA -0.103 4.424 4.527 -0.000 0.000 0.294 61 F C 1.878 177.684 175.800 0.010 0.000 1.107 61 F CA 1.283 59.285 58.000 0.003 0.000 1.234 61 F CB -0.308 38.717 39.000 0.042 0.000 1.002 61 F HN -0.076 nan 8.300 nan 0.000 0.472 62 L N -0.470 120.845 121.223 0.154 0.000 2.079 62 L HA -0.322 4.018 4.340 -0.000 0.000 0.210 62 L C 2.553 179.363 176.870 -0.100 0.000 1.081 62 L CA 1.385 56.136 54.840 -0.149 0.000 0.752 62 L CB -0.944 40.804 42.059 -0.518 0.000 0.896 62 L HN 0.327 nan 8.230 nan 0.000 0.433 63 C N -0.482 118.846 119.300 0.046 0.000 2.440 63 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 63 C C 2.695 177.763 174.990 0.129 0.000 1.295 63 C CA 0.137 59.240 59.018 0.141 0.000 1.738 63 C CB -0.612 27.244 27.740 0.193 0.000 1.987 63 C HN 0.434 nan 8.230 nan 0.000 0.492 64 I N -0.496 120.049 120.570 -0.042 0.000 2.208 64 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 64 I C 2.354 178.324 176.117 -0.245 0.000 1.097 64 I CA 1.808 62.990 61.300 -0.195 0.000 1.363 64 I CB -0.386 37.394 38.000 -0.366 0.000 1.051 64 I HN 0.319 nan 8.210 nan 0.000 0.413 65 Y N 0.517 120.691 120.300 -0.209 0.000 2.174 65 Y HA -0.115 4.435 4.550 -0.000 0.000 0.273 65 Y C 1.398 177.291 175.900 -0.012 0.000 1.087 65 Y CA 0.933 58.940 58.100 -0.155 0.000 1.078 65 Y CB -0.421 37.901 38.460 -0.230 0.000 1.010 65 Y HN -0.007 nan 8.280 nan 0.000 0.478 66 D N -0.210 120.344 120.400 0.257 0.000 2.499 66 D HA 0.033 4.673 4.640 -0.000 0.000 0.225 66 D C 0.420 176.863 176.300 0.238 0.000 1.124 66 D CA -0.226 53.932 54.000 0.264 0.000 0.938 66 D CB -0.457 40.543 40.800 0.333 0.000 1.014 66 D HN 0.134 nan 8.370 nan 0.000 0.517 67 F N 2.221 122.120 119.950 -0.086 0.000 2.502 67 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 67 F C 0.478 176.076 175.800 -0.336 0.000 1.111 67 F CA 0.765 58.606 58.000 -0.265 0.000 1.445 67 F CB 0.095 38.797 39.000 -0.496 0.000 1.081 67 F HN 0.308 nan 8.300 nan 0.000 0.558 68 Y N -0.102 120.270 120.300 0.121 0.000 2.718 68 Y HA 0.167 4.717 4.550 -0.000 0.000 0.322 68 Y C 0.341 176.189 175.900 -0.088 0.000 1.122 68 Y CA -0.635 57.471 58.100 0.010 0.000 1.348 68 Y CB -0.711 37.794 38.460 0.076 0.000 1.174 68 Y HN -0.093 nan 8.280 nan 0.000 0.523 69 N N 0.531 119.184 118.700 -0.079 0.000 2.437 69 N HA 0.107 4.847 4.740 -0.000 0.000 0.259 69 N C 0.868 176.228 175.510 -0.249 0.000 0.983 69 N CA 0.060 52.972 53.050 -0.231 0.000 0.937 69 N CB 1.641 39.809 38.487 -0.532 0.000 1.122 69 N HN 0.077 nan 8.380 nan 0.000 0.499 70 V N 2.931 122.728 119.914 -0.195 0.000 2.332 70 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 70 V C 1.631 177.640 176.094 -0.143 0.000 1.055 70 V CA 1.549 63.769 62.300 -0.133 0.000 1.038 70 V CB -0.300 31.478 31.823 -0.075 0.000 0.651 70 V HN 0.621 nan 8.190 nan 0.000 0.450 71 D N -0.830 119.421 120.400 -0.249 0.000 2.117 71 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 71 D C 2.129 178.416 176.300 -0.021 0.000 0.987 71 D CA 1.677 55.549 54.000 -0.214 0.000 0.829 71 D CB -0.219 40.294 40.800 -0.478 0.000 0.961 71 D HN 0.627 nan 8.370 nan 0.000 0.460 72 Y N 0.576 120.836 120.300 -0.067 0.000 2.184 72 Y HA -0.108 4.441 4.550 -0.000 0.000 0.290 72 Y C 2.614 178.467 175.900 -0.078 0.000 1.129 72 Y CA -0.153 57.981 58.100 0.057 0.000 1.144 72 Y CB -0.008 38.480 38.460 0.046 0.000 0.995 72 Y HN -0.088 nan 8.280 nan 0.000 0.513 73 I N -0.187 120.353 120.570 -0.049 0.000 2.163 73 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 73 I C 2.247 178.251 176.117 -0.189 0.000 1.085 73 I CA 1.536 62.722 61.300 -0.188 0.000 1.347 73 I CB -0.855 36.978 38.000 -0.277 0.000 1.044 73 I HN 0.380 nan 8.210 nan 0.000 0.408 74 M N 0.632 120.163 119.600 -0.115 0.000 2.117 74 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 74 M C 2.427 178.581 176.300 -0.244 0.000 1.065 74 M CA 1.802 57.056 55.300 -0.077 0.000 1.114 74 M CB -1.830 30.806 32.600 0.061 0.000 1.361 74 M HN 0.295 nan 8.290 nan 0.000 0.408 75 G N 0.614 109.195 108.800 -0.364 0.000 2.545 75 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 75 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 75 G C 1.493 175.727 174.900 -1.111 0.000 1.218 75 G CA 0.877 45.354 45.100 -1.038 0.000 0.787 75 G HN 0.364 nan 8.290 nan 0.000 0.571 76 L N 1.640 122.408 121.223 -0.758 0.000 2.013 76 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 76 L C 3.154 179.877 176.870 -0.246 0.000 1.073 76 L CA 2.296 56.915 54.840 -0.368 0.000 0.753 76 L CB -1.106 40.928 42.059 -0.041 0.000 0.890 76 L HN 0.299 nan 8.230 nan 0.000 0.432 77 A N -0.759 121.884 122.820 -0.294 0.000 1.908 77 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 77 A C 2.426 179.819 177.584 -0.319 0.000 1.181 77 A CA 1.910 53.711 52.037 -0.394 0.000 0.627 77 A CB -1.139 17.253 19.000 -1.013 0.000 0.818 77 A HN 0.565 nan 8.150 nan 0.000 0.445 78 A N -0.476 122.159 122.820 -0.309 0.000 2.024 78 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 78 A C 2.060 179.581 177.584 -0.106 0.000 1.164 78 A CA 1.510 53.458 52.037 -0.149 0.000 0.643 78 A CB -0.510 18.353 19.000 -0.228 0.000 0.806 78 A HN 0.536 nan 8.150 nan 0.000 0.451 79 I N -2.578 117.859 120.570 -0.223 0.000 2.400 79 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 79 I C 2.087 178.107 176.117 -0.163 0.000 1.109 79 I CA 0.931 62.135 61.300 -0.159 0.000 1.425 79 I CB -0.335 37.522 38.000 -0.238 0.000 1.094 79 I HN 0.385 nan 8.210 nan 0.000 0.425 80 Y N 0.829 121.068 120.300 -0.101 0.000 2.403 80 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 80 Y C 2.725 178.537 175.900 -0.148 0.000 1.143 80 Y CA 1.172 59.204 58.100 -0.113 0.000 1.257 80 Y CB -0.127 38.262 38.460 -0.119 0.000 0.984 80 Y HN 0.258 nan 8.280 nan 0.000 0.550 81 Q N 0.218 120.050 119.800 0.054 0.000 2.163 81 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 81 Q C 2.019 178.038 176.000 0.032 0.000 0.954 81 Q CA 1.025 56.877 55.803 0.082 0.000 0.851 81 Q CB 0.012 28.900 28.738 0.249 0.000 0.928 81 Q HN 0.538 nan 8.270 nan 0.000 0.459 82 I N 0.542 121.147 120.570 0.060 0.000 2.315 82 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 82 I C 1.809 177.913 176.117 -0.022 0.000 1.117 82 I CA 1.044 62.383 61.300 0.064 0.000 1.404 82 I CB -0.224 37.847 38.000 0.118 0.000 1.071 82 I HN 0.039 nan 8.210 nan 0.000 0.419 83 K N 1.097 121.457 120.400 -0.066 0.000 2.555 83 K HA -0.058 4.262 4.320 -0.000 0.000 0.193 83 K C 0.051 176.544 176.600 -0.178 0.000 1.032 83 K CA 0.395 56.631 56.287 -0.085 0.000 1.004 83 K CB -0.045 32.412 32.500 -0.071 0.000 0.804 83 K HN 0.288 nan 8.250 nan 0.000 0.496 84 E N -0.029 119.937 120.200 -0.390 0.000 3.070 84 E HA -0.241 4.109 4.350 -0.000 0.000 0.285 84 E C -0.798 175.306 176.600 -0.826 0.000 0.972 84 E CA 0.488 56.369 56.400 -0.866 0.000 0.915 84 E CB -1.384 28.129 29.700 -0.312 0.000 1.466 84 E HN 0.469 nan 8.360 nan 0.000 0.432 85 Q N -0.319 119.186 119.800 -0.493 0.000 3.091 85 Q HA 0.239 4.578 4.340 -0.000 0.000 0.301 85 Q C 0.609 176.517 176.000 -0.153 0.000 1.337 85 Q CA -0.323 55.354 55.803 -0.209 0.000 1.083 85 Q CB -0.068 28.674 28.738 0.007 0.000 1.477 85 Q HN 0.261 nan 8.270 nan 0.000 0.537 86 F N 0.248 120.238 119.950 0.067 0.000 2.171 86 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 86 F C 2.484 178.306 175.800 0.036 0.000 1.090 86 F CA 0.881 58.921 58.000 0.066 0.000 1.293 86 F CB 0.148 39.185 39.000 0.062 0.000 1.013 86 F HN 0.379 nan 8.300 nan 0.000 0.486 87 Q N 0.948 120.852 119.800 0.175 0.000 2.096 87 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 87 Q C 1.998 178.005 176.000 0.011 0.000 0.982 87 Q CA 1.865 57.719 55.803 0.086 0.000 0.850 87 Q CB -0.439 28.329 28.738 0.050 0.000 0.901 87 Q HN 0.478 nan 8.270 nan 0.000 0.422 88 Q N -0.811 118.944 119.800 -0.076 0.000 2.079 88 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 88 Q C 2.062 177.942 176.000 -0.200 0.000 0.974 88 Q CA 1.224 56.889 55.803 -0.230 0.000 0.840 88 Q CB -0.260 28.165 28.738 -0.523 0.000 0.898 88 Q HN 0.493 nan 8.270 nan 0.000 0.430 89 A N 1.353 124.126 122.820 -0.079 0.000 1.933 89 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 89 A C 2.311 179.891 177.584 -0.008 0.000 1.175 89 A CA 1.614 53.625 52.037 -0.044 0.000 0.628 89 A CB -0.655 18.413 19.000 0.114 0.000 0.814 89 A HN 0.389 nan 8.150 nan 0.000 0.444 90 A N 0.037 122.943 122.820 0.143 0.000 1.930 90 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 90 A C 1.671 179.335 177.584 0.134 0.000 1.175 90 A CA 1.657 53.825 52.037 0.218 0.000 0.627 90 A CB -0.449 18.644 19.000 0.155 0.000 0.815 90 A HN 0.473 nan 8.150 nan 0.000 0.443 91 D N -0.064 120.364 120.400 0.047 0.000 2.219 91 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 91 D C 1.868 178.194 176.300 0.042 0.000 0.970 91 D CA 0.662 54.685 54.000 0.038 0.000 0.851 91 D CB -0.173 40.628 40.800 0.001 0.000 0.943 91 D HN 0.443 nan 8.370 nan 0.000 0.488 92 L N -0.320 120.890 121.223 -0.022 0.000 2.068 92 L HA -0.156 4.184 4.340 -0.000 0.000 0.204 92 L C 2.334 179.187 176.870 -0.028 0.000 1.076 92 L CA 0.765 55.564 54.840 -0.068 0.000 0.753 92 L CB -0.290 41.656 42.059 -0.188 0.000 0.910 92 L HN -0.020 nan 8.230 nan 0.000 0.439 93 Y N 0.045 120.370 120.300 0.043 0.000 2.207 93 Y HA -0.280 4.270 4.550 -0.000 0.000 0.287 93 Y C 2.615 178.569 175.900 0.091 0.000 1.156 93 Y CA 0.940 59.076 58.100 0.061 0.000 1.182 93 Y CB -1.019 37.479 38.460 0.063 0.000 0.979 93 Y HN 0.171 nan 8.280 nan 0.000 0.521 94 A N -0.466 122.500 122.820 0.243 0.000 1.917 94 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 94 A C 2.461 180.153 177.584 0.180 0.000 1.182 94 A CA 2.338 54.496 52.037 0.202 0.000 0.633 94 A CB -1.213 17.870 19.000 0.138 0.000 0.819 94 A HN 0.260 nan 8.150 nan 0.000 0.448 95 V N -0.509 119.485 119.914 0.134 0.000 2.379 95 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 95 V C 3.007 179.145 176.094 0.072 0.000 1.044 95 V CA 1.620 63.981 62.300 0.100 0.000 1.036 95 V CB -1.157 30.731 31.823 0.108 0.000 0.664 95 V HN 0.615 nan 8.190 nan 0.000 0.453 96 A N -0.682 122.191 122.820 0.089 0.000 2.024 96 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 96 A C 2.136 179.807 177.584 0.146 0.000 1.164 96 A CA 2.102 54.193 52.037 0.089 0.000 0.643 96 A CB -0.655 18.436 19.000 0.152 0.000 0.806 96 A HN 0.620 nan 8.150 nan 0.000 0.451 97 F N -0.155 119.799 119.950 0.006 0.000 2.387 97 F HA 0.236 4.763 4.527 -0.000 0.000 0.294 97 F C 2.353 178.107 175.800 -0.076 0.000 1.093 97 F CA 0.790 58.754 58.000 -0.060 0.000 1.420 97 F CB 0.049 38.999 39.000 -0.084 0.000 1.086 97 F HN 0.243 nan 8.300 nan 0.000 0.531 98 A N 0.889 123.576 122.820 -0.221 0.000 1.969 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 98 A C 1.982 179.441 177.584 -0.209 0.000 1.169 98 A CA 1.405 53.267 52.037 -0.292 0.000 0.635 98 A CB -1.019 17.916 19.000 -0.108 0.000 0.810 98 A HN 0.496 nan 8.150 nan 0.000 0.445 99 L N -0.327 120.834 121.223 -0.103 0.000 2.554 99 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 99 L C 1.483 178.295 176.870 -0.096 0.000 1.137 99 L CA 0.040 54.838 54.840 -0.071 0.000 0.863 99 L CB -0.393 41.658 42.059 -0.014 0.000 0.985 99 L HN 0.395 nan 8.230 nan 0.000 0.451 100 G N 1.801 110.519 108.800 -0.137 0.000 2.439 100 G HA2 0.106 4.065 3.960 -0.000 0.000 0.298 100 G HA3 0.106 4.065 3.960 -0.000 0.000 0.298 100 G C 0.437 175.244 174.900 -0.155 0.000 1.044 100 G CA -0.499 44.549 45.100 -0.087 0.000 1.168 100 G HN 0.350 nan 8.290 nan 0.000 0.433 101 K N 2.616 122.970 120.400 -0.078 0.000 2.307 101 K HA -0.007 4.313 4.320 -0.000 0.000 0.219 101 K C -0.018 176.578 176.600 -0.006 0.000 1.220 101 K CA -0.418 55.834 56.287 -0.058 0.000 1.208 101 K CB -0.364 32.118 32.500 -0.029 0.000 1.270 101 K HN 0.339 nan 8.250 nan 0.000 0.225 102 N N 1.315 120.000 118.700 -0.025 0.000 2.754 102 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 102 N C -1.280 174.329 175.510 0.165 0.000 1.093 102 N CA 1.296 54.410 53.050 0.106 0.000 0.699 102 N CB -0.955 37.647 38.487 0.193 0.000 1.016 102 N HN 0.751 nan 8.380 nan 0.000 0.552 103 D N -0.374 120.090 120.400 0.107 0.000 2.329 103 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 103 D C 0.350 176.669 176.300 0.032 0.000 1.088 103 D CA -0.296 53.781 54.000 0.128 0.000 0.835 103 D CB 0.236 41.101 40.800 0.107 0.000 1.078 103 D HN 0.212 nan 8.370 nan 0.000 0.495 104 Y N 1.884 122.211 120.300 0.045 0.000 2.457 104 Y HA 0.029 4.579 4.550 -0.000 0.000 0.263 104 Y C 2.281 178.100 175.900 -0.134 0.000 1.164 104 Y CA 0.046 58.069 58.100 -0.129 0.000 1.274 104 Y CB 0.541 38.940 38.460 -0.102 0.000 1.097 104 Y HN 0.355 nan 8.280 nan 0.000 0.523 105 T N 1.160 115.738 114.554 0.039 0.000 2.635 105 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 105 T C -0.472 174.204 174.700 -0.039 0.000 1.040 105 T CA 1.735 63.837 62.100 0.004 0.000 1.156 105 T CB -1.211 67.710 68.868 0.087 0.000 0.863 105 T HN 0.190 nan 8.240 nan 0.000 0.430 106 P HA -0.045 nan 4.420 nan 0.000 0.216 106 P C 1.570 178.717 177.300 -0.256 0.000 1.150 106 P CA 0.665 63.743 63.100 -0.038 0.000 0.843 106 P CB -0.217 31.576 31.700 0.154 0.000 0.787 107 V N -1.345 118.369 119.914 -0.335 0.000 2.453 107 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 107 V C 2.124 178.045 176.094 -0.289 0.000 1.048 107 V CA 1.377 63.458 62.300 -0.364 0.000 1.049 107 V CB -1.240 30.313 31.823 -0.451 0.000 0.672 107 V HN 0.038 nan 8.190 nan 0.000 0.457 108 F N 0.697 120.429 119.950 -0.363 0.000 2.095 108 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 108 F C 2.624 178.146 175.800 -0.463 0.000 1.104 108 F CA 2.123 59.898 58.000 -0.374 0.000 1.232 108 F CB -0.314 38.466 39.000 -0.366 0.000 0.987 108 F HN 0.256 nan 8.300 nan 0.000 0.475 109 H N -0.483 118.274 119.070 -0.521 0.000 2.389 109 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 109 H C 2.198 177.162 175.328 -0.606 0.000 1.081 109 H CA 1.822 57.452 56.048 -0.697 0.000 1.345 109 H CB -1.132 28.084 29.762 -0.910 0.000 1.393 109 H HN 0.272 nan 8.280 nan 0.000 0.520 110 T N 0.059 114.350 114.554 -0.438 0.000 2.897 110 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 110 T C 2.231 176.723 174.700 -0.346 0.000 1.084 110 T CA 1.007 62.969 62.100 -0.228 0.000 1.123 110 T CB -0.455 68.326 68.868 -0.145 0.000 0.865 110 T HN 0.545 nan 8.240 nan 0.000 0.496 111 G N 0.767 109.195 108.800 -0.621 0.000 2.395 111 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 111 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 111 G C 1.465 176.007 174.900 -0.597 0.000 1.177 111 G CA 0.274 44.795 45.100 -0.965 0.000 0.794 111 G HN 0.427 nan 8.290 nan 0.000 0.532 112 Q N -0.575 118.919 119.800 -0.511 0.000 2.096 112 Q HA -0.144 4.195 4.340 -0.000 0.000 0.204 112 Q C 2.748 178.647 176.000 -0.167 0.000 0.982 112 Q CA 1.580 57.238 55.803 -0.242 0.000 0.850 112 Q CB -0.320 28.275 28.738 -0.238 0.000 0.901 112 Q HN 0.522 nan 8.270 nan 0.000 0.422 113 C N 0.343 119.564 119.300 -0.131 0.000 2.473 113 C HA -0.115 4.345 4.460 -0.000 0.000 0.279 113 C C 2.487 177.384 174.990 -0.155 0.000 1.250 113 C CA 0.446 59.417 59.018 -0.078 0.000 1.713 113 C CB -0.758 27.064 27.740 0.138 0.000 2.066 113 C HN 0.535 nan 8.230 nan 0.000 0.474 114 Q N 0.151 119.874 119.800 -0.127 0.000 2.368 114 Q HA -0.129 4.211 4.340 -0.000 0.000 0.210 114 Q C 2.001 177.939 176.000 -0.103 0.000 0.982 114 Q CA 1.052 56.791 55.803 -0.106 0.000 0.884 114 Q CB -0.456 28.207 28.738 -0.126 0.000 0.933 114 Q HN 0.554 nan 8.270 nan 0.000 0.460 115 L N 0.393 121.547 121.223 -0.116 0.000 2.095 115 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 115 L C 2.154 178.949 176.870 -0.125 0.000 1.080 115 L CA 1.603 56.410 54.840 -0.055 0.000 0.759 115 L CB -0.274 41.815 42.059 0.050 0.000 0.914 115 L HN 0.071 nan 8.230 nan 0.000 0.439 116 R N -0.920 119.404 120.500 -0.293 0.000 2.193 116 R HA 0.035 4.374 4.340 -0.000 0.000 0.213 116 R C 1.653 177.781 176.300 -0.287 0.000 1.055 116 R CA 0.512 56.350 56.100 -0.436 0.000 0.995 116 R CB -0.244 29.389 30.300 -1.110 0.000 0.893 116 R HN 0.315 nan 8.270 nan 0.000 0.459 117 L N 1.667 122.773 121.223 -0.196 0.000 2.675 117 L HA 0.048 4.388 4.340 -0.000 0.000 0.239 117 L C 0.041 176.893 176.870 -0.030 0.000 1.151 117 L CA 0.206 55.017 54.840 -0.048 0.000 0.905 117 L CB -0.320 41.735 42.059 -0.007 0.000 1.057 117 L HN 0.111 nan 8.230 nan 0.000 0.435 118 K N 0.231 120.603 120.400 -0.047 0.000 3.177 118 K HA -0.220 4.100 4.320 -0.000 0.000 0.266 118 K C 0.317 176.911 176.600 -0.010 0.000 0.937 118 K CA 0.676 56.951 56.287 -0.021 0.000 0.702 118 K CB -1.563 30.933 32.500 -0.007 0.000 1.365 118 K HN 0.398 nan 8.250 nan 0.000 0.466 119 A N 0.549 123.360 122.820 -0.016 0.000 3.248 119 A HA 0.327 4.646 4.320 -0.000 0.000 0.315 119 A C -1.221 176.358 177.584 -0.008 0.000 0.974 119 A CA -0.923 51.108 52.037 -0.009 0.000 0.939 119 A CB 0.463 19.456 19.000 -0.011 0.000 1.061 119 A HN 0.039 nan 8.150 nan 0.000 0.481 120 P HA -0.142 nan 4.420 nan 0.000 0.228 120 P C 1.293 178.610 177.300 0.029 0.000 1.151 120 P CA 0.507 63.624 63.100 0.029 0.000 0.770 120 P CB 0.262 31.985 31.700 0.038 0.000 0.786 121 L N 0.248 121.480 121.223 0.014 0.000 2.072 121 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 121 L C 2.314 179.183 176.870 -0.002 0.000 1.079 121 L CA 1.857 56.705 54.840 0.014 0.000 0.752 121 L CB -1.178 40.887 42.059 0.011 0.000 0.906 121 L HN 0.048 nan 8.230 nan 0.000 0.436 122 K N -0.521 119.867 120.400 -0.021 0.000 2.148 122 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 122 K C 2.113 178.650 176.600 -0.104 0.000 1.050 122 K CA 1.143 57.400 56.287 -0.049 0.000 0.942 122 K CB -0.039 32.432 32.500 -0.048 0.000 0.724 122 K HN 0.234 nan 8.250 nan 0.000 0.446 123 A N 2.025 124.786 122.820 -0.099 0.000 1.873 123 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 123 A C 2.076 179.575 177.584 -0.142 0.000 1.186 123 A CA 1.515 53.438 52.037 -0.191 0.000 0.616 123 A CB -0.361 18.620 19.000 -0.031 0.000 0.823 123 A HN 0.175 nan 8.150 nan 0.000 0.442 124 K N -0.398 120.039 120.400 0.062 0.000 2.063 124 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 124 K C 2.008 178.660 176.600 0.088 0.000 1.048 124 K CA 1.746 58.133 56.287 0.166 0.000 0.928 124 K CB -0.166 32.404 32.500 0.116 0.000 0.713 124 K HN 0.625 nan 8.250 nan 0.000 0.442 125 E N -0.227 119.974 120.200 0.002 0.000 2.110 125 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 125 E C 2.107 178.678 176.600 -0.049 0.000 0.988 125 E CA 1.184 57.580 56.400 -0.007 0.000 0.804 125 E CB -0.005 29.688 29.700 -0.013 0.000 0.745 125 E HN 0.421 nan 8.360 nan 0.000 0.458 126 C N -0.008 119.181 119.300 -0.185 0.000 2.432 126 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 126 C C 2.323 177.189 174.990 -0.208 0.000 1.249 126 C CA 0.599 59.447 59.018 -0.284 0.000 1.725 126 C CB -1.135 26.287 27.740 -0.531 0.000 2.028 126 C HN 0.407 nan 8.230 nan 0.000 0.477 127 F N 0.960 120.895 119.950 -0.025 0.000 2.102 127 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 127 F C 2.510 178.321 175.800 0.019 0.000 1.105 127 F CA 1.583 59.594 58.000 0.018 0.000 1.239 127 F CB -0.640 38.383 39.000 0.039 0.000 0.991 127 F HN 0.270 nan 8.300 nan 0.000 0.474 128 E N 0.244 120.562 120.200 0.197 0.000 2.160 128 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 128 E C 2.030 178.669 176.600 0.065 0.000 0.991 128 E CA 1.011 57.475 56.400 0.107 0.000 0.810 128 E CB -0.244 29.504 29.700 0.081 0.000 0.742 128 E HN 0.245 nan 8.360 nan 0.000 0.466 129 L N 0.030 121.292 121.223 0.065 0.000 2.093 129 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 129 L C 2.118 178.984 176.870 -0.006 0.000 1.085 129 L CA 1.155 56.043 54.840 0.080 0.000 0.755 129 L CB -0.146 41.965 42.059 0.086 0.000 0.904 129 L HN -0.029 nan 8.230 nan 0.000 0.435 130 V N -0.308 119.601 119.914 -0.009 0.000 2.343 130 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 130 V C 2.444 178.458 176.094 -0.134 0.000 1.051 130 V CA 2.147 64.396 62.300 -0.085 0.000 1.036 130 V CB -0.461 31.409 31.823 0.079 0.000 0.654 130 V HN 0.391 nan 8.190 nan 0.000 0.451 131 I N -0.374 120.169 120.570 -0.044 0.000 2.361 131 I HA -0.286 3.883 4.170 -0.000 0.000 0.251 131 I C 2.576 178.623 176.117 -0.117 0.000 1.133 131 I CA 1.737 63.004 61.300 -0.056 0.000 1.413 131 I CB -0.203 37.792 38.000 -0.009 0.000 1.073 131 I HN 0.401 nan 8.210 nan 0.000 0.424 132 Q N -0.304 119.407 119.800 -0.148 0.000 2.302 132 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 132 Q C 1.426 177.151 176.000 -0.459 0.000 0.936 132 Q CA 1.192 56.833 55.803 -0.271 0.000 0.886 132 Q CB 0.270 28.846 28.738 -0.270 0.000 0.986 132 Q HN 0.595 nan 8.270 nan 0.000 0.487 133 H N -1.580 117.286 119.070 -0.340 0.000 3.046 133 H HA 0.277 4.833 4.556 -0.000 0.000 0.262 133 H C -0.109 174.950 175.328 -0.448 0.000 1.044 133 H CA 0.029 55.827 56.048 -0.416 0.000 1.209 133 H CB 1.110 30.544 29.762 -0.546 0.000 1.507 133 H HN -0.034 nan 8.280 nan 0.000 0.507 134 S N 0.110 115.591 115.700 -0.364 0.000 2.584 134 S HA 0.110 4.579 4.470 -0.000 0.000 0.273 134 S C 0.762 175.332 174.600 -0.050 0.000 1.311 134 S CA -0.419 57.682 58.200 -0.164 0.000 1.034 134 S CB 0.556 63.688 63.200 -0.114 0.000 0.939 134 S HN 0.468 nan 8.310 nan 0.000 0.513 135 N N 1.356 120.069 118.700 0.021 0.000 2.205 135 N HA 0.128 4.867 4.740 -0.000 0.000 0.201 135 N C -0.934 174.584 175.510 0.013 0.000 1.128 135 N CA -0.153 52.907 53.050 0.018 0.000 0.867 135 N CB 0.364 38.876 38.487 0.041 0.000 0.996 135 N HN 0.514 nan 8.380 nan 0.000 0.503 136 D N 1.267 121.676 120.400 0.014 0.000 2.383 136 D HA -0.028 4.612 4.640 -0.000 0.000 0.245 136 D C 0.931 177.213 176.300 -0.030 0.000 1.263 136 D CA 0.219 54.218 54.000 -0.002 0.000 0.936 136 D CB 0.895 41.693 40.800 -0.003 0.000 1.053 136 D HN 0.084 nan 8.370 nan 0.000 0.507 137 E N 3.745 123.930 120.200 -0.024 0.000 2.110 137 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 137 E C 1.714 178.287 176.600 -0.045 0.000 0.988 137 E CA 1.271 57.652 56.400 -0.032 0.000 0.804 137 E CB 0.069 29.756 29.700 -0.021 0.000 0.745 137 E HN 0.491 nan 8.360 nan 0.000 0.458 138 K N -0.156 120.216 120.400 -0.046 0.000 2.057 138 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 138 K C 2.143 178.677 176.600 -0.111 0.000 1.049 138 K CA 1.339 57.590 56.287 -0.060 0.000 0.931 138 K CB -0.279 32.196 32.500 -0.043 0.000 0.714 138 K HN 0.246 nan 8.250 nan 0.000 0.440 139 L N 1.849 122.990 121.223 -0.136 0.000 2.056 139 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 139 L C 2.029 178.768 176.870 -0.219 0.000 1.078 139 L CA 1.751 56.443 54.840 -0.247 0.000 0.749 139 L CB -0.314 41.618 42.059 -0.211 0.000 0.901 139 L HN 0.082 nan 8.230 nan 0.000 0.433 140 K N -0.404 119.923 120.400 -0.121 0.000 2.103 140 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 140 K C 2.071 178.629 176.600 -0.069 0.000 1.048 140 K CA 1.898 58.136 56.287 -0.081 0.000 0.930 140 K CB -0.305 32.158 32.500 -0.062 0.000 0.716 140 K HN 0.416 nan 8.250 nan 0.000 0.444 141 I N 1.037 121.562 120.570 -0.075 0.000 2.252 141 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 141 I C 2.179 178.263 176.117 -0.054 0.000 1.102 141 I CA 1.292 62.559 61.300 -0.055 0.000 1.385 141 I CB -0.187 37.785 38.000 -0.048 0.000 1.064 141 I HN 0.130 nan 8.210 nan 0.000 0.414 142 K N 0.966 121.297 120.400 -0.115 0.000 2.032 142 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 142 K C 2.285 178.910 176.600 0.042 0.000 1.048 142 K CA 1.680 57.912 56.287 -0.091 0.000 0.927 142 K CB -0.302 31.953 32.500 -0.409 0.000 0.712 142 K HN 0.305 nan 8.250 nan 0.000 0.441 143 A N 1.148 123.954 122.820 -0.025 0.000 1.902 143 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 143 A C 2.158 179.768 177.584 0.043 0.000 1.181 143 A CA 1.685 53.822 52.037 0.166 0.000 0.623 143 A CB -0.488 18.648 19.000 0.227 0.000 0.818 143 A HN 0.263 nan 8.150 nan 0.000 0.443 144 Q N 0.261 120.071 119.800 0.018 0.000 2.016 144 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 144 Q C 2.196 178.181 176.000 -0.025 0.000 0.978 144 Q CA 2.301 58.102 55.803 -0.003 0.000 0.833 144 Q CB -0.602 28.130 28.738 -0.011 0.000 0.895 144 Q HN 0.508 nan 8.270 nan 0.000 0.427 145 S N -0.539 115.153 115.700 -0.014 0.000 2.402 145 S HA -0.170 4.299 4.470 -0.000 0.000 0.233 145 S C 1.538 176.086 174.600 -0.086 0.000 1.030 145 S CA 1.266 59.445 58.200 -0.035 0.000 1.003 145 S CB -0.480 62.711 63.200 -0.014 0.000 0.813 145 S HN 0.454 nan 8.310 nan 0.000 0.477 146 Y N 1.429 121.578 120.300 -0.251 0.000 2.184 146 Y HA 0.014 4.564 4.550 -0.000 0.000 0.290 146 Y C 2.100 177.761 175.900 -0.399 0.000 1.129 146 Y CA 0.919 58.756 58.100 -0.439 0.000 1.144 146 Y CB -0.386 37.480 38.460 -0.990 0.000 0.995 146 Y HN 0.146 nan 8.280 nan 0.000 0.513 147 L N -0.338 120.763 121.223 -0.203 0.000 2.012 147 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 147 L C 1.975 178.813 176.870 -0.054 0.000 1.073 147 L CA 1.613 56.409 54.840 -0.074 0.000 0.748 147 L CB -0.534 41.523 42.059 -0.003 0.000 0.891 147 L HN 0.209 nan 8.230 nan 0.000 0.431 148 D N -0.088 120.274 120.400 -0.064 0.000 2.144 148 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 148 D C 2.130 178.385 176.300 -0.075 0.000 0.984 148 D CA 1.495 55.462 54.000 -0.056 0.000 0.834 148 D CB -0.016 40.752 40.800 -0.053 0.000 0.955 148 D HN 0.353 nan 8.370 nan 0.000 0.465 149 A N 0.210 122.957 122.820 -0.122 0.000 2.067 149 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 149 A C 2.268 179.785 177.584 -0.112 0.000 1.156 149 A CA 0.330 52.280 52.037 -0.145 0.000 0.683 149 A CB -0.345 18.503 19.000 -0.253 0.000 0.808 149 A HN 0.161 nan 8.150 nan 0.000 0.455 150 I N 0.004 120.524 120.570 -0.083 0.000 2.193 150 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 150 I C 2.777 178.883 176.117 -0.018 0.000 1.084 150 I CA 1.702 62.983 61.300 -0.031 0.000 1.365 150 I CB -0.555 37.458 38.000 0.020 0.000 1.064 150 I HN 0.567 nan 8.210 nan 0.000 0.410 151 Q N 0.289 120.080 119.800 -0.015 0.000 2.291 151 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 151 Q C 0.042 176.030 176.000 -0.019 0.000 0.970 151 Q CA 0.913 56.710 55.803 -0.010 0.000 0.876 151 Q CB -0.443 28.293 28.738 -0.004 0.000 0.935 151 Q HN 0.263 nan 8.270 nan 0.000 0.455 152 D N 1.616 121.997 120.400 -0.031 0.000 2.367 152 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 152 D C -0.564 175.716 176.300 -0.033 0.000 1.300 152 D CA -0.001 53.979 54.000 -0.034 0.000 0.959 152 D CB 0.146 40.919 40.800 -0.045 0.000 1.064 152 D HN 0.136 nan 8.370 nan 0.000 0.509 153 I N 1.528 122.084 120.570 -0.023 0.000 8.182 153 I HA -0.340 3.830 4.170 -0.000 0.000 0.126 153 I C 0.353 176.460 176.117 -0.017 0.000 1.835 153 I CA 0.260 61.549 61.300 -0.020 0.000 2.072 153 I CB -0.603 37.383 38.000 -0.022 0.000 3.753 153 I HN 0.341 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.394 120.400 -0.010 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 154 K CB 0.000 32.500 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543