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 3kwe_1_A DATA FIRST_RESID 17 DATA SEQUENCE LAEPEIAPTA YVHSFSNLIG DVRIKDYVHI APGTSIRADE GTPFHIGSRT DATA SEQUENCE NIQDGVVIHG LQQGRVIGDD GQEYSVWIGD NVSITHMALI HGPAYIGDGC DATA SEQUENCE FIGFRSTVFN ARVGAGCVVM MHVLIQDVEI PPGKYVPSGM VITTQQQADR DATA SEQUENCE LPNVEESDIH FAQHVV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.847 176.870 -0.038 0.000 1.165 17 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 17 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 18 A N 0.929 123.722 122.820 -0.045 0.000 2.429 18 A HA 0.410 4.590 4.320 -0.234 0.000 0.242 18 A C -0.005 177.554 177.584 -0.043 0.000 1.088 18 A CA 0.090 52.103 52.037 -0.040 0.000 0.784 18 A CB 0.201 19.176 19.000 -0.042 0.000 1.038 18 A HN 0.746 nan 8.150 nan 0.000 0.501 19 E N 0.933 121.112 120.200 -0.034 0.000 2.250 19 E HA 0.542 4.752 4.350 -0.234 0.000 0.269 19 E C -2.686 173.894 176.600 -0.035 0.000 1.018 19 E CA -2.124 54.256 56.400 -0.034 0.000 0.873 19 E CB 0.792 30.475 29.700 -0.028 0.000 1.134 19 E HN 0.423 nan 8.360 nan 0.000 0.403 20 P HA -0.000 nan 4.420 nan 0.000 0.271 20 P C -0.902 176.382 177.300 -0.027 0.000 1.218 20 P CA 0.114 63.194 63.100 -0.033 0.000 0.780 20 P CB 0.602 32.282 31.700 -0.035 0.000 0.901 21 E N 2.201 122.389 120.200 -0.020 0.000 2.073 21 E HA 0.365 4.575 4.350 -0.234 0.000 0.269 21 E C -0.787 175.790 176.600 -0.038 0.000 0.917 21 E CA -0.505 55.883 56.400 -0.020 0.000 0.757 21 E CB 0.081 29.781 29.700 -0.000 0.000 1.111 21 E HN 0.361 nan 8.360 nan 0.000 0.410 22 I N 3.937 124.479 120.570 -0.047 0.000 2.354 22 I HA 0.350 4.380 4.170 -0.234 0.000 0.286 22 I C 0.404 176.481 176.117 -0.067 0.000 1.007 22 I CA -0.829 60.433 61.300 -0.062 0.000 1.167 22 I CB 1.567 39.527 38.000 -0.067 0.000 1.320 22 I HN 0.533 nan 8.210 nan 0.000 0.458 23 A N 8.091 130.863 122.820 -0.081 0.000 2.520 23 A HA 0.228 4.408 4.320 -0.234 0.000 0.235 23 A C -1.503 176.021 177.584 -0.099 0.000 1.065 23 A CA -0.727 51.254 52.037 -0.093 0.000 0.764 23 A CB -0.250 18.677 19.000 -0.122 0.000 1.002 23 A HN 0.588 nan 8.150 nan 0.000 0.502 24 P HA -0.150 nan 4.420 nan 0.000 0.217 24 P C 1.333 178.572 177.300 -0.102 0.000 1.148 24 P CA 2.169 65.216 63.100 -0.088 0.000 0.828 24 P CB 0.023 31.675 31.700 -0.079 0.000 0.783 25 T N -4.722 109.724 114.554 -0.179 0.000 3.086 25 T HA 0.445 4.655 4.350 -0.234 0.000 0.250 25 T C 0.791 175.430 174.700 -0.101 0.000 1.074 25 T CA -0.272 61.705 62.100 -0.207 0.000 0.988 25 T CB -0.455 68.048 68.868 -0.607 0.000 0.988 25 T HN 0.006 nan 8.240 nan 0.000 0.530 26 A N 1.246 124.018 122.820 -0.079 0.000 2.371 26 A HA 0.558 4.738 4.320 -0.234 0.000 0.257 26 A C -0.750 176.858 177.584 0.041 0.000 1.089 26 A CA -0.665 51.367 52.037 -0.008 0.000 0.794 26 A CB 0.070 19.039 19.000 -0.051 0.000 1.029 26 A HN 0.620 nan 8.150 nan 0.000 0.488 27 Y N 2.146 122.404 120.300 -0.071 0.000 2.328 27 Y HA 0.534 4.945 4.550 -0.233 0.000 0.337 27 Y C -0.954 174.835 175.900 -0.185 0.000 0.966 27 Y CA -0.590 57.429 58.100 -0.134 0.000 1.136 27 Y CB 1.479 39.835 38.460 -0.173 0.000 1.170 27 Y HN 0.388 nan 8.280 nan 0.000 0.470 28 V N 6.744 126.303 119.914 -0.591 0.000 2.409 28 V HA 0.157 4.136 4.120 -0.234 0.000 0.290 28 V C -0.106 175.605 176.094 -0.638 0.000 1.017 28 V CA -0.886 61.148 62.300 -0.443 0.000 0.841 28 V CB 0.799 32.487 31.823 -0.225 0.000 1.003 28 V HN 0.786 nan 8.190 nan 0.000 0.426 29 H N 2.721 121.417 119.070 -0.624 0.000 2.897 29 H HA 0.071 4.479 4.556 -0.245 0.000 0.347 29 H C 1.254 176.411 175.328 -0.286 0.000 1.068 29 H CA 0.807 56.570 56.048 -0.475 0.000 1.426 29 H CB 1.403 31.053 29.762 -0.187 0.000 1.410 29 H HN 0.674 nan 8.280 nan 0.000 0.597 30 S N 3.898 119.310 115.700 -0.479 0.000 2.442 30 S HA -0.123 4.206 4.470 -0.234 0.000 0.236 30 S C 1.388 176.131 174.600 0.239 0.000 1.007 30 S CA 0.628 58.733 58.200 -0.158 0.000 0.965 30 S CB -0.063 62.985 63.200 -0.254 0.000 0.773 30 S HN 0.467 nan 8.310 nan 0.000 0.504 31 F N 1.700 121.868 119.950 0.364 0.000 2.797 31 F HA 0.332 4.861 4.527 0.003 0.000 0.302 31 F C 1.404 177.253 175.800 0.081 0.000 1.130 31 F CA -1.014 57.093 58.000 0.179 0.000 1.387 31 F CB -1.064 38.007 39.000 0.118 0.000 1.107 31 F HN 0.004 nan 8.300 nan 0.000 0.577 32 S N 1.186 117.030 115.700 0.241 0.000 2.531 32 S HA 0.060 4.390 4.470 -0.234 0.000 0.279 32 S C 0.205 174.858 174.600 0.088 0.000 1.305 32 S CA -0.454 57.819 58.200 0.122 0.000 1.058 32 S CB 0.114 63.356 63.200 0.069 0.000 0.899 32 S HN 0.214 nan 8.310 nan 0.000 0.493 33 N N 4.260 123.000 118.700 0.067 0.000 2.602 33 N HA 0.259 4.859 4.740 -0.234 0.000 0.238 33 N C -1.198 174.337 175.510 0.042 0.000 1.084 33 N CA -0.400 52.677 53.050 0.045 0.000 0.952 33 N CB 0.057 38.563 38.487 0.032 0.000 1.244 33 N HN 0.559 nan 8.380 nan 0.000 0.512 34 L N 4.921 126.162 121.223 0.029 0.000 2.298 34 L HA 0.671 4.871 4.340 -0.234 0.000 0.284 34 L C -1.041 175.830 176.870 0.002 0.000 1.013 34 L CA -0.467 54.386 54.840 0.022 0.000 0.824 34 L CB 0.778 42.841 42.059 0.007 0.000 1.221 34 L HN 0.457 nan 8.230 nan 0.000 0.418 35 I N 4.930 125.496 120.570 -0.008 0.000 2.722 35 I HA 0.802 4.832 4.170 -0.234 0.000 0.295 35 I C 0.275 176.341 176.117 -0.086 0.000 1.161 35 I CA 0.365 61.644 61.300 -0.034 0.000 1.032 35 I CB 1.787 39.775 38.000 -0.019 0.000 1.244 35 I HN 0.880 nan 8.210 nan 0.000 0.421 36 G N 5.340 114.088 108.800 -0.087 0.000 2.615 36 G HA2 -0.230 3.590 3.960 -0.234 0.000 0.218 36 G HA3 -0.230 3.590 3.960 -0.234 0.000 0.218 36 G C -0.636 174.187 174.900 -0.129 0.000 1.339 36 G CA -0.018 45.006 45.100 -0.125 0.000 0.884 36 G HN 0.779 nan 8.290 nan 0.000 0.559 37 D N 0.568 120.875 120.400 -0.156 0.000 2.551 37 D HA 0.412 4.912 4.640 -0.234 0.000 0.223 37 D C 0.382 176.630 176.300 -0.088 0.000 1.144 37 D CA 0.076 54.017 54.000 -0.098 0.000 1.025 37 D CB -0.126 40.625 40.800 -0.081 0.000 1.085 37 D HN 0.523 nan 8.370 nan 0.000 0.506 38 V N 4.451 124.335 119.914 -0.051 0.000 2.357 38 V HA 0.390 4.370 4.120 -0.234 0.000 0.284 38 V C 0.486 176.600 176.094 0.033 0.000 1.018 38 V CA -0.824 61.495 62.300 0.032 0.000 0.841 38 V CB 1.449 33.295 31.823 0.037 0.000 0.991 38 V HN 0.211 nan 8.190 nan 0.000 0.437 39 R N 5.406 125.943 120.500 0.061 0.000 2.215 39 R HA 0.618 4.818 4.340 -0.234 0.000 0.337 39 R C -0.961 175.250 176.300 -0.149 0.000 1.010 39 R CA -0.279 55.827 56.100 0.010 0.000 0.871 39 R CB 1.186 31.570 30.300 0.140 0.000 1.134 39 R HN 0.614 nan 8.270 nan 0.000 0.477 40 I N 3.760 124.249 120.570 -0.135 0.000 2.362 40 I HA 0.274 4.304 4.170 -0.234 0.000 0.289 40 I C 0.240 176.252 176.117 -0.174 0.000 0.994 40 I CA -0.809 60.383 61.300 -0.181 0.000 1.158 40 I CB 1.165 39.100 38.000 -0.109 0.000 1.315 40 I HN 0.283 nan 8.210 nan 0.000 0.451 41 K N 4.022 124.286 120.400 -0.227 0.000 2.520 41 K HA 0.356 4.536 4.320 -0.234 0.000 0.256 41 K C -0.492 176.034 176.600 -0.123 0.000 1.033 41 K CA -0.772 55.417 56.287 -0.163 0.000 1.007 41 K CB 0.471 32.863 32.500 -0.180 0.000 1.330 41 K HN 0.391 nan 8.250 nan 0.000 0.507 42 D N 0.731 121.062 120.400 -0.115 0.000 2.443 42 D HA -0.008 4.491 4.640 -0.234 0.000 0.239 42 D C 0.069 176.321 176.300 -0.080 0.000 1.136 42 D CA 0.422 54.291 54.000 -0.218 0.000 0.879 42 D CB 0.077 40.724 40.800 -0.255 0.000 1.195 42 D HN 0.399 nan 8.370 nan 0.000 0.443 43 Y N -1.864 118.441 120.300 0.010 0.000 4.604 43 Y HA -0.267 4.142 4.550 -0.235 0.000 0.230 43 Y C 0.556 176.482 175.900 0.043 0.000 1.066 43 Y CA 0.019 58.137 58.100 0.030 0.000 1.990 43 Y CB -2.177 36.296 38.460 0.021 0.000 1.619 43 Y HN 0.174 nan 8.280 nan 0.000 0.649 44 V N 0.508 120.493 119.914 0.117 0.000 2.872 44 V HA 0.069 4.049 4.120 -0.234 0.000 0.307 44 V C 0.553 176.752 176.094 0.176 0.000 1.072 44 V CA 0.290 62.648 62.300 0.097 0.000 1.148 44 V CB 0.977 32.800 31.823 0.001 0.000 0.954 44 V HN 0.377 nan 8.190 nan 0.000 0.490 45 H N 4.178 123.306 119.070 0.097 0.000 2.708 45 H HA 0.581 4.997 4.556 -0.233 0.000 0.320 45 H C -0.750 174.668 175.328 0.150 0.000 0.991 45 H CA -0.558 55.588 56.048 0.163 0.000 1.243 45 H CB 0.926 30.732 29.762 0.072 0.000 1.446 45 H HN 0.564 nan 8.280 nan 0.000 0.502 46 I N 4.860 125.457 120.570 0.045 0.000 2.330 46 I HA 0.415 4.445 4.170 -0.234 0.000 0.289 46 I C 0.348 176.518 176.117 0.089 0.000 1.001 46 I CA -0.628 60.713 61.300 0.068 0.000 1.193 46 I CB 1.370 39.376 38.000 0.010 0.000 1.345 46 I HN 0.679 nan 8.210 nan 0.000 0.461 47 A N 9.386 132.311 122.820 0.176 0.000 2.346 47 A HA 0.563 4.743 4.320 -0.234 0.000 0.252 47 A C -2.295 175.336 177.584 0.079 0.000 1.089 47 A CA -1.135 51.015 52.037 0.188 0.000 0.797 47 A CB -0.335 18.769 19.000 0.173 0.000 1.047 47 A HN 0.440 nan 8.150 nan 0.000 0.494 48 P HA 0.204 nan 4.420 nan 0.000 0.271 48 P C 0.696 178.009 177.300 0.022 0.000 1.233 48 P CA 1.377 64.383 63.100 -0.157 0.000 0.789 48 P CB 0.421 31.817 31.700 -0.507 0.000 0.951 49 G N -0.305 108.541 108.800 0.075 0.000 2.160 49 G HA2 -0.174 3.646 3.960 -0.234 0.000 0.251 49 G HA3 -0.174 3.646 3.960 -0.234 0.000 0.251 49 G C 0.175 175.107 174.900 0.053 0.000 1.008 49 G CA 0.464 45.597 45.100 0.054 0.000 0.724 49 G HN 0.930 nan 8.290 nan 0.000 0.514 50 T N -2.580 112.010 114.554 0.061 0.000 2.918 50 T HA 0.755 4.965 4.350 -0.234 0.000 0.286 50 T C -0.219 174.513 174.700 0.053 0.000 1.026 50 T CA 0.052 62.185 62.100 0.055 0.000 1.031 50 T CB 2.411 71.314 68.868 0.058 0.000 1.046 50 T HN 1.084 nan 8.240 nan 0.000 0.479 51 S N 1.233 116.963 115.700 0.050 0.000 2.647 51 S HA 0.648 4.978 4.470 -0.234 0.000 0.300 51 S C -1.027 173.627 174.600 0.090 0.000 1.129 51 S CA -0.893 57.340 58.200 0.055 0.000 1.029 51 S CB -0.040 63.177 63.200 0.029 0.000 1.007 51 S HN 0.694 nan 8.310 nan 0.000 0.484 52 I N 5.335 125.976 120.570 0.119 0.000 2.583 52 I HA 0.411 4.441 4.170 -0.234 0.000 0.276 52 I C -0.483 175.771 176.117 0.228 0.000 1.089 52 I CA -0.399 61.027 61.300 0.209 0.000 1.103 52 I CB 1.298 39.397 38.000 0.164 0.000 1.209 52 I HN 0.416 nan 8.210 nan 0.000 0.484 53 R N 4.150 124.837 120.500 0.312 0.000 2.388 53 R HA 0.595 4.795 4.340 -0.234 0.000 0.314 53 R C 0.120 176.424 176.300 0.006 0.000 0.959 53 R CA -0.479 55.714 56.100 0.156 0.000 0.851 53 R CB 2.113 32.519 30.300 0.177 0.000 1.168 53 R HN 0.626 nan 8.270 nan 0.000 0.472 54 A N 2.653 125.203 122.820 -0.450 0.000 3.197 54 A HA 0.038 4.218 4.320 -0.234 0.000 0.263 54 A C 0.485 177.880 177.584 -0.316 0.000 1.524 54 A CA -0.333 51.218 52.037 -0.810 0.000 1.176 54 A CB -0.358 17.970 19.000 -1.120 0.000 1.096 54 A HN 0.773 nan 8.150 nan 0.000 0.655 55 D N -1.286 119.046 120.400 -0.113 0.000 2.354 55 D HA -0.004 4.496 4.640 -0.234 0.000 0.209 55 D C 0.885 177.178 176.300 -0.012 0.000 1.015 55 D CA 0.807 54.791 54.000 -0.028 0.000 0.867 55 D CB 0.243 41.071 40.800 0.047 0.000 0.933 55 D HN 0.588 nan 8.370 nan 0.000 0.520 56 E N 0.325 120.491 120.200 -0.056 0.000 2.831 56 E HA 0.320 4.530 4.350 -0.234 0.000 0.254 56 E C 0.969 177.528 176.600 -0.069 0.000 1.015 56 E CA -0.130 56.240 56.400 -0.051 0.000 1.016 56 E CB -0.380 29.290 29.700 -0.051 0.000 2.665 56 E HN 0.131 nan 8.360 nan 0.000 0.583 57 G N 0.728 109.480 108.800 -0.081 0.000 2.432 57 G HA2 0.309 4.129 3.960 -0.234 0.000 0.239 57 G HA3 0.309 4.129 3.960 -0.234 0.000 0.239 57 G C -0.385 174.508 174.900 -0.012 0.000 1.291 57 G CA 0.532 45.645 45.100 0.022 0.000 0.863 57 G HN 0.086 nan 8.290 nan 0.000 0.560 58 T N 2.852 117.410 114.554 0.008 0.000 2.886 58 T HA 0.605 4.815 4.350 -0.234 0.000 0.330 58 T C -2.844 171.858 174.700 0.003 0.000 1.488 58 T CA -0.899 61.154 62.100 -0.078 0.000 1.054 58 T CB 2.271 71.044 68.868 -0.157 0.000 1.348 58 T HN 0.420 nan 8.240 nan 0.000 0.489 59 P HA 0.577 nan 4.420 nan 0.000 0.279 59 P C -1.137 176.447 177.300 0.474 0.000 1.276 59 P CA -0.538 62.600 63.100 0.062 0.000 0.801 59 P CB 0.580 32.278 31.700 -0.003 0.000 1.127 60 F N -1.022 119.078 119.950 0.250 0.000 2.538 60 F HA 0.443 4.827 4.527 -0.238 0.000 0.325 60 F C 0.598 176.557 175.800 0.265 0.000 1.066 60 F CA -0.901 57.256 58.000 0.261 0.000 0.946 60 F CB 0.629 39.680 39.000 0.085 0.000 1.199 60 F HN 0.429 nan 8.300 nan 0.000 0.473 61 H N 1.680 120.798 119.070 0.081 0.000 2.589 61 H HA 0.730 5.146 4.556 -0.232 0.000 0.351 61 H C -1.579 173.463 175.328 -0.476 0.000 1.074 61 H CA -0.493 55.340 56.048 -0.358 0.000 1.203 61 H CB 1.357 30.472 29.762 -1.077 0.000 1.558 61 H HN 0.503 nan 8.280 nan 0.000 0.522 62 I N 5.105 125.211 120.570 -0.774 0.000 2.439 62 I HA 0.359 4.389 4.170 -0.234 0.000 0.283 62 I C 0.767 176.436 176.117 -0.746 0.000 1.023 62 I CA -0.747 60.198 61.300 -0.591 0.000 1.100 62 I CB 1.754 39.582 38.000 -0.287 0.000 1.238 62 I HN 0.766 nan 8.210 nan 0.000 0.445 63 G N 3.644 112.078 108.800 -0.611 0.000 2.616 63 G HA2 0.288 4.108 3.960 -0.234 0.000 0.268 63 G HA3 0.288 4.108 3.960 -0.234 0.000 0.268 63 G C -0.102 174.693 174.900 -0.175 0.000 1.213 63 G CA -0.318 44.562 45.100 -0.367 0.000 0.926 63 G HN 0.542 nan 8.290 nan 0.000 0.523 64 S N -0.460 115.199 115.700 -0.067 0.000 2.560 64 S HA 0.219 4.549 4.470 -0.234 0.000 0.284 64 S C 1.040 175.668 174.600 0.045 0.000 1.327 64 S CA -0.001 58.204 58.200 0.007 0.000 1.055 64 S CB 0.665 63.903 63.200 0.063 0.000 0.868 64 S HN 0.700 nan 8.310 nan 0.000 0.506 65 R N -0.842 119.716 120.500 0.097 0.000 3.994 65 R HA -0.148 4.052 4.340 -0.234 0.000 0.403 65 R C -0.180 176.152 176.300 0.054 0.000 1.126 65 R CA 0.992 57.151 56.100 0.098 0.000 1.143 65 R CB -2.539 27.805 30.300 0.072 0.000 1.695 65 R HN 0.600 nan 8.270 nan 0.000 0.555 66 T N 1.031 115.598 114.554 0.021 0.000 2.919 66 T HA 0.143 4.353 4.350 -0.234 0.000 0.302 66 T C 0.276 174.997 174.700 0.034 0.000 1.031 66 T CA -0.216 61.884 62.100 0.000 0.000 1.127 66 T CB 0.863 69.696 68.868 -0.058 0.000 0.952 66 T HN 0.232 nan 8.240 nan 0.000 0.540 67 N N 2.921 121.638 118.700 0.029 0.000 2.392 67 N HA 0.320 4.920 4.740 -0.234 0.000 0.283 67 N C -1.186 174.339 175.510 0.025 0.000 1.003 67 N CA -0.662 52.424 53.050 0.059 0.000 0.892 67 N CB 0.572 39.071 38.487 0.020 0.000 1.193 67 N HN 0.305 nan 8.380 nan 0.000 0.487 68 I N 2.992 123.596 120.570 0.057 0.000 2.354 68 I HA 0.245 4.275 4.170 -0.234 0.000 0.286 68 I C 0.286 176.427 176.117 0.039 0.000 1.007 68 I CA -0.395 60.918 61.300 0.022 0.000 1.167 68 I CB 1.084 39.096 38.000 0.020 0.000 1.320 68 I HN 0.534 nan 8.210 nan 0.000 0.458 69 Q N 2.669 122.450 119.800 -0.032 0.000 2.212 69 Q HA 0.223 4.423 4.340 -0.234 0.000 0.238 69 Q C -0.250 175.754 176.000 0.006 0.000 0.955 69 Q CA -0.854 54.894 55.803 -0.092 0.000 0.906 69 Q CB 1.595 30.082 28.738 -0.419 0.000 1.215 69 Q HN 0.410 nan 8.270 nan 0.000 0.478 70 D N -0.498 119.965 120.400 0.106 0.000 2.493 70 D HA 0.073 4.573 4.640 -0.234 0.000 0.240 70 D C 0.717 177.139 176.300 0.204 0.000 1.142 70 D CA 1.810 55.915 54.000 0.176 0.000 0.872 70 D CB 0.528 41.451 40.800 0.204 0.000 1.173 70 D HN 0.750 nan 8.370 nan 0.000 0.467 71 G N 2.276 111.136 108.800 0.101 0.000 2.195 71 G HA2 -0.224 3.595 3.960 -0.234 0.000 0.224 71 G HA3 -0.224 3.595 3.960 -0.234 0.000 0.224 71 G C 0.385 175.316 174.900 0.052 0.000 0.990 71 G CA 0.147 45.287 45.100 0.067 0.000 0.639 71 G HN 0.590 nan 8.290 nan 0.000 0.514 72 V N 1.020 120.966 119.914 0.052 0.000 2.715 72 V HA 0.509 4.489 4.120 -0.234 0.000 0.299 72 V C 0.728 176.841 176.094 0.032 0.000 1.054 72 V CA -0.165 62.156 62.300 0.035 0.000 1.077 72 V CB 1.742 33.577 31.823 0.020 0.000 0.972 72 V HN 0.307 nan 8.190 nan 0.000 0.484 73 V N 6.069 126.001 119.914 0.030 0.000 2.540 73 V HA 0.519 4.499 4.120 -0.234 0.000 0.302 73 V C -0.308 175.810 176.094 0.041 0.000 1.035 73 V CA -0.412 61.911 62.300 0.039 0.000 0.873 73 V CB 1.779 33.624 31.823 0.036 0.000 0.992 73 V HN 0.640 nan 8.190 nan 0.000 0.428 74 I N 4.990 125.590 120.570 0.051 0.000 2.418 74 I HA 0.559 4.589 4.170 -0.234 0.000 0.287 74 I C -0.349 175.838 176.117 0.118 0.000 1.008 74 I CA -0.300 60.991 61.300 -0.015 0.000 1.104 74 I CB 1.330 39.270 38.000 -0.099 0.000 1.264 74 I HN 0.693 nan 8.210 nan 0.000 0.438 75 H N 3.602 122.567 119.070 -0.175 0.000 2.966 75 H HA 0.762 5.181 4.556 -0.229 0.000 0.330 75 H C -1.199 173.836 175.328 -0.488 0.000 1.292 75 H CA -0.754 55.222 56.048 -0.119 0.000 1.127 75 H CB 2.862 32.564 29.762 -0.101 0.000 1.863 75 H HN 0.699 nan 8.280 nan 0.000 0.543 76 G N 1.035 109.384 108.800 -0.753 0.000 2.718 76 G HA2 0.414 4.234 3.960 -0.234 0.000 0.295 76 G HA3 0.414 4.234 3.960 -0.234 0.000 0.295 76 G C -1.372 173.429 174.900 -0.166 0.000 1.421 76 G CA -0.757 44.095 45.100 -0.414 0.000 0.902 76 G HN 0.470 nan 8.290 nan 0.000 0.501 77 L N 1.259 122.598 121.223 0.194 0.000 2.439 77 L HA 0.173 4.373 4.340 -0.234 0.000 0.269 77 L C 2.104 179.036 176.870 0.105 0.000 1.179 77 L CA -0.323 54.646 54.840 0.215 0.000 0.828 77 L CB 1.354 43.583 42.059 0.283 0.000 1.106 77 L HN 0.823 nan 8.230 nan 0.000 0.467 78 Q N 1.511 121.359 119.800 0.079 0.000 2.112 78 Q HA -0.201 3.999 4.340 -0.234 0.000 0.206 78 Q C 0.699 176.734 176.000 0.058 0.000 0.987 78 Q CA 1.562 57.396 55.803 0.051 0.000 0.858 78 Q CB 0.213 28.979 28.738 0.047 0.000 0.905 78 Q HN 0.618 nan 8.270 nan 0.000 0.420 79 Q N -0.903 118.941 119.800 0.073 0.000 2.256 79 Q HA 0.461 4.661 4.340 -0.234 0.000 0.257 79 Q C -1.221 174.828 176.000 0.081 0.000 0.936 79 Q CA 0.198 56.040 55.803 0.065 0.000 0.903 79 Q CB 1.614 30.385 28.738 0.055 0.000 1.263 79 Q HN 0.379 nan 8.270 nan 0.000 0.440 80 G N 3.169 112.009 108.800 0.067 0.000 3.363 80 G HA2 -0.033 3.786 3.960 -0.234 0.000 0.685 80 G HA3 -0.033 3.786 3.960 -0.234 0.000 0.685 80 G C -1.455 173.496 174.900 0.086 0.000 1.199 80 G CA -0.931 44.209 45.100 0.068 0.000 0.946 80 G HN 0.483 nan 8.290 nan 0.000 0.558 81 R N 0.246 120.791 120.500 0.074 0.000 2.808 81 R HA 0.842 5.042 4.340 -0.234 0.000 0.272 81 R C 0.251 176.610 176.300 0.098 0.000 0.995 81 R CA -0.434 55.727 56.100 0.103 0.000 0.917 81 R CB 1.905 32.253 30.300 0.081 0.000 1.217 81 R HN 1.465 nan 8.270 nan 0.000 0.471 82 V N -1.273 118.733 119.914 0.153 0.000 2.994 82 V HA 0.615 4.595 4.120 -0.234 0.000 0.318 82 V C 0.123 176.303 176.094 0.144 0.000 1.085 82 V CA -1.076 61.303 62.300 0.132 0.000 0.998 82 V CB 1.949 33.894 31.823 0.202 0.000 1.063 82 V HN 0.452 nan 8.190 nan 0.000 0.447 83 I N 2.902 123.491 120.570 0.032 0.000 2.325 83 I HA 0.486 4.516 4.170 -0.234 0.000 0.291 83 I C 1.113 177.161 176.117 -0.114 0.000 1.019 83 I CA 0.546 61.840 61.300 -0.010 0.000 1.302 83 I CB 0.606 38.551 38.000 -0.090 0.000 1.401 83 I HN 1.007 nan 8.210 nan 0.000 0.485 84 G N 4.411 113.151 108.800 -0.099 0.000 2.588 84 G HA2 0.141 3.961 3.960 -0.234 0.000 0.281 84 G HA3 0.141 3.961 3.960 -0.234 0.000 0.281 84 G C 0.438 174.815 174.900 -0.871 0.000 1.236 84 G CA -0.308 44.263 45.100 -0.881 0.000 0.969 84 G HN 0.603 nan 8.290 nan 0.000 0.504 85 D N -0.447 119.106 120.400 -1.412 0.000 2.310 85 D HA -0.055 4.444 4.640 -0.234 0.000 0.212 85 D C 1.621 177.791 176.300 -0.216 0.000 0.965 85 D CA 1.054 54.732 54.000 -0.537 0.000 0.879 85 D CB 0.156 40.804 40.800 -0.254 0.000 0.921 85 D HN 0.530 nan 8.370 nan 0.000 0.510 86 D N -1.150 119.164 120.400 -0.143 0.000 2.339 86 D HA 0.121 4.621 4.640 -0.234 0.000 0.217 86 D C 1.597 177.915 176.300 0.029 0.000 1.050 86 D CA 0.554 54.577 54.000 0.038 0.000 0.856 86 D CB -0.178 40.733 40.800 0.184 0.000 0.922 86 D HN 0.143 nan 8.370 nan 0.000 0.518 87 G N -0.146 108.636 108.800 -0.030 0.000 2.184 87 G HA2 -0.328 3.492 3.960 -0.234 0.000 0.264 87 G HA3 -0.328 3.492 3.960 -0.234 0.000 0.264 87 G C 0.156 175.073 174.900 0.027 0.000 0.975 87 G CA 0.300 45.390 45.100 -0.016 0.000 0.642 87 G HN 0.492 nan 8.290 nan 0.000 0.536 88 Q N 0.333 120.196 119.800 0.104 0.000 2.260 88 Q HA 0.504 4.704 4.340 -0.234 0.000 0.238 88 Q C 0.047 176.086 176.000 0.066 0.000 0.948 88 Q CA -0.460 55.379 55.803 0.060 0.000 0.895 88 Q CB 1.031 29.787 28.738 0.030 0.000 1.218 88 Q HN 0.535 nan 8.270 nan 0.000 0.470 89 E N 0.996 121.161 120.200 -0.059 0.000 2.338 89 E HA 0.171 4.381 4.350 -0.234 0.000 0.272 89 E C -1.272 175.214 176.600 -0.190 0.000 1.029 89 E CA 0.176 56.563 56.400 -0.021 0.000 0.872 89 E CB 0.595 30.281 29.700 -0.025 0.000 1.015 89 E HN 0.348 nan 8.360 nan 0.000 0.417 90 Y N 0.138 120.537 120.300 0.165 0.000 2.512 90 Y HA 0.079 4.488 4.550 -0.235 0.000 0.348 90 Y C 1.085 177.114 175.900 0.215 0.000 0.990 90 Y CA -0.554 57.689 58.100 0.239 0.000 1.033 90 Y CB 1.967 40.646 38.460 0.365 0.000 1.259 90 Y HN 0.517 nan 8.280 nan 0.000 0.461 91 S N 0.760 116.695 115.700 0.392 0.000 2.357 91 S HA 0.053 4.383 4.470 -0.234 0.000 0.221 91 S C 0.115 174.864 174.600 0.249 0.000 1.031 91 S CA 0.898 59.291 58.200 0.321 0.000 0.982 91 S CB -0.013 63.421 63.200 0.390 0.000 0.853 91 S HN 0.333 nan 8.310 nan 0.000 0.458 92 V N 1.782 121.843 119.914 0.245 0.000 2.577 92 V HA 0.427 4.406 4.120 -0.234 0.000 0.303 92 V C -1.200 174.983 176.094 0.147 0.000 1.042 92 V CA -0.816 61.473 62.300 -0.017 0.000 0.872 92 V CB 1.729 33.168 31.823 -0.639 0.000 0.998 92 V HN 0.576 nan 8.190 nan 0.000 0.423 93 W N 7.333 128.583 121.300 -0.083 0.000 2.411 93 W HA 0.710 5.232 4.660 -0.231 0.000 0.317 93 W C -1.808 174.529 176.519 -0.302 0.000 1.030 93 W CA -0.875 56.329 57.345 -0.235 0.000 1.239 93 W CB 1.580 30.841 29.460 -0.331 0.000 1.304 93 W HN 0.445 nan 8.180 nan 0.000 0.437 94 I N 6.181 126.454 120.570 -0.494 0.000 2.389 94 I HA 0.356 4.386 4.170 -0.234 0.000 0.288 94 I C 1.058 176.878 176.117 -0.495 0.000 0.999 94 I CA -0.501 60.574 61.300 -0.375 0.000 1.129 94 I CB 1.549 39.395 38.000 -0.257 0.000 1.288 94 I HN 0.465 nan 8.210 nan 0.000 0.444 95 G N 4.276 112.919 108.800 -0.263 0.000 2.516 95 G HA2 0.153 3.972 3.960 -0.234 0.000 0.276 95 G HA3 0.153 3.972 3.960 -0.234 0.000 0.276 95 G C -0.441 174.420 174.900 -0.065 0.000 1.390 95 G CA -0.400 44.653 45.100 -0.078 0.000 1.050 95 G HN 0.509 nan 8.290 nan 0.000 0.519 96 D N 0.268 120.687 120.400 0.031 0.000 2.341 96 D HA 0.170 4.670 4.640 -0.234 0.000 0.245 96 D C 0.389 176.708 176.300 0.031 0.000 1.106 96 D CA -0.008 54.008 54.000 0.028 0.000 0.905 96 D CB 0.613 41.455 40.800 0.070 0.000 1.202 96 D HN 0.354 nan 8.370 nan 0.000 0.426 97 N N -0.531 118.185 118.700 0.027 0.000 2.747 97 N HA -0.153 4.447 4.740 -0.234 0.000 0.249 97 N C -0.812 174.722 175.510 0.040 0.000 1.107 97 N CA 0.338 53.409 53.050 0.036 0.000 0.707 97 N CB -1.437 37.077 38.487 0.045 0.000 1.054 97 N HN 0.131 nan 8.380 nan 0.000 0.555 98 V N 0.322 120.246 119.914 0.017 0.000 2.539 98 V HA 0.418 4.398 4.120 -0.234 0.000 0.292 98 V C 0.693 176.791 176.094 0.006 0.000 1.045 98 V CA -0.498 61.810 62.300 0.013 0.000 0.945 98 V CB 1.992 33.799 31.823 -0.027 0.000 0.993 98 V HN 0.256 nan 8.190 nan 0.000 0.464 99 S N 4.974 120.680 115.700 0.009 0.000 2.448 99 S HA 0.534 4.864 4.470 -0.234 0.000 0.320 99 S C -0.569 173.938 174.600 -0.156 0.000 1.071 99 S CA -0.642 57.534 58.200 -0.040 0.000 1.113 99 S CB 0.062 63.292 63.200 0.049 0.000 0.972 99 S HN 0.459 nan 8.310 nan 0.000 0.465 100 I N 6.138 126.636 120.570 -0.119 0.000 2.310 100 I HA 0.214 4.244 4.170 -0.234 0.000 0.287 100 I C 1.241 177.288 176.117 -0.117 0.000 1.073 100 I CA -0.277 60.947 61.300 -0.126 0.000 1.216 100 I CB 0.035 37.987 38.000 -0.080 0.000 1.415 100 I HN 0.654 nan 8.210 nan 0.000 0.480 101 T N 2.925 117.392 114.554 -0.146 0.000 2.810 101 T HA 0.313 4.523 4.350 -0.234 0.000 0.277 101 T C 0.582 175.316 174.700 0.056 0.000 0.973 101 T CA -0.500 61.568 62.100 -0.054 0.000 0.949 101 T CB 0.608 69.508 68.868 0.053 0.000 1.075 101 T HN 0.410 nan 8.240 nan 0.000 0.537 102 H N 1.961 121.152 119.070 0.203 0.000 3.140 102 H HA -0.033 4.381 4.556 -0.238 0.000 0.316 102 H C 1.100 176.458 175.328 0.051 0.000 0.986 102 H CA 0.999 57.064 56.048 0.028 0.000 1.397 102 H CB 0.090 29.724 29.762 -0.214 0.000 1.377 102 H HN 0.679 nan 8.280 nan 0.000 0.585 103 M N -1.965 117.718 119.600 0.138 0.000 2.907 103 M HA -0.209 4.131 4.480 -0.234 0.000 0.186 103 M C 0.553 176.888 176.300 0.059 0.000 0.631 103 M CA 1.054 56.399 55.300 0.074 0.000 0.700 103 M CB -2.622 30.008 32.600 0.049 0.000 2.523 103 M HN 0.601 nan 8.290 nan 0.000 0.323 104 A N 1.157 124.015 122.820 0.064 0.000 2.466 104 A HA 0.528 4.707 4.320 -0.234 0.000 0.238 104 A C 0.182 177.781 177.584 0.025 0.000 1.074 104 A CA -0.068 51.990 52.037 0.035 0.000 0.774 104 A CB 0.352 19.356 19.000 0.006 0.000 1.015 104 A HN 0.547 nan 8.150 nan 0.000 0.498 105 L N 3.503 124.742 121.223 0.028 0.000 2.343 105 L HA 0.531 4.731 4.340 -0.234 0.000 0.278 105 L C -1.152 175.752 176.870 0.056 0.000 0.996 105 L CA -0.316 54.549 54.840 0.042 0.000 0.831 105 L CB 1.251 43.334 42.059 0.039 0.000 1.232 105 L HN 0.501 nan 8.230 nan 0.000 0.413 106 I N 5.242 125.835 120.570 0.037 0.000 2.354 106 I HA 0.357 4.387 4.170 -0.234 0.000 0.286 106 I C -0.470 175.667 176.117 0.034 0.000 1.007 106 I CA -0.342 60.973 61.300 0.025 0.000 1.167 106 I CB 0.755 38.721 38.000 -0.057 0.000 1.320 106 I HN 0.595 nan 8.210 nan 0.000 0.458 107 H N 4.792 123.908 119.070 0.075 0.000 2.589 107 H HA 0.473 4.888 4.556 -0.235 0.000 0.335 107 H C 0.102 175.575 175.328 0.242 0.000 1.019 107 H CA -0.308 55.810 56.048 0.117 0.000 1.213 107 H CB 2.151 31.929 29.762 0.026 0.000 1.472 107 H HN 0.764 nan 8.280 nan 0.000 0.508 108 G N 4.760 113.582 108.800 0.036 0.000 2.491 108 G HA2 0.126 3.946 3.960 -0.234 0.000 0.238 108 G HA3 0.126 3.946 3.960 -0.234 0.000 0.238 108 G C -2.572 172.561 174.900 0.389 0.000 1.277 108 G CA -0.914 44.280 45.100 0.157 0.000 0.851 108 G HN 0.414 nan 8.290 nan 0.000 0.573 109 P HA 0.425 nan 4.420 nan 0.000 0.276 109 P C -0.536 176.840 177.300 0.127 0.000 1.235 109 P CA -0.024 63.163 63.100 0.145 0.000 0.772 109 P CB 1.463 33.215 31.700 0.087 0.000 0.871 110 A N 3.565 126.469 122.820 0.141 0.000 2.540 110 A HA 0.570 4.749 4.320 -0.234 0.000 0.297 110 A C -2.153 175.554 177.584 0.205 0.000 1.056 110 A CA -0.526 51.596 52.037 0.142 0.000 0.700 110 A CB 1.188 20.251 19.000 0.106 0.000 1.280 110 A HN 0.455 nan 8.150 nan 0.000 0.398 111 Y N 2.225 122.578 120.300 0.089 0.000 2.361 111 Y HA 0.752 5.163 4.550 -0.232 0.000 0.337 111 Y C -1.107 174.867 175.900 0.122 0.000 0.965 111 Y CA -0.947 57.234 58.100 0.134 0.000 1.091 111 Y CB 1.362 39.855 38.460 0.054 0.000 1.182 111 Y HN 0.583 nan 8.280 nan 0.000 0.450 112 I N 6.366 126.865 120.570 -0.118 0.000 2.410 112 I HA 0.448 4.477 4.170 -0.234 0.000 0.286 112 I C 0.588 176.616 176.117 -0.148 0.000 1.009 112 I CA -0.806 60.474 61.300 -0.034 0.000 1.111 112 I CB 1.603 39.585 38.000 -0.031 0.000 1.262 112 I HN 0.848 nan 8.210 nan 0.000 0.443 113 G N 3.980 112.823 108.800 0.071 0.000 2.616 113 G HA2 0.164 3.984 3.960 -0.234 0.000 0.268 113 G HA3 0.164 3.984 3.960 -0.234 0.000 0.268 113 G C -0.369 174.596 174.900 0.109 0.000 1.213 113 G CA -0.447 44.748 45.100 0.158 0.000 0.926 113 G HN 0.522 nan 8.290 nan 0.000 0.523 114 D N -0.517 119.968 120.400 0.142 0.000 2.488 114 D HA 0.343 4.843 4.640 -0.234 0.000 0.238 114 D C 1.425 177.781 176.300 0.093 0.000 1.138 114 D CA 1.638 55.704 54.000 0.109 0.000 0.873 114 D CB 0.879 41.751 40.800 0.121 0.000 1.183 114 D HN 0.880 nan 8.370 nan 0.000 0.458 115 G N 1.290 110.137 108.800 0.078 0.000 2.184 115 G HA2 -0.311 3.509 3.960 -0.234 0.000 0.264 115 G HA3 -0.311 3.509 3.960 -0.234 0.000 0.264 115 G C 0.551 175.514 174.900 0.105 0.000 0.975 115 G CA 0.255 45.405 45.100 0.083 0.000 0.642 115 G HN 0.660 nan 8.290 nan 0.000 0.536 116 C N 0.039 119.399 119.300 0.101 0.000 2.676 116 C HA 0.548 4.867 4.460 -0.234 0.000 0.416 116 C C 0.607 175.696 174.990 0.164 0.000 1.299 116 C CA -0.150 58.942 59.018 0.125 0.000 2.048 116 C CB -0.193 27.599 27.740 0.087 0.000 2.713 116 C HN 0.450 nan 8.230 nan 0.000 0.624 117 F N 4.394 124.372 119.950 0.047 0.000 2.411 117 F HA 0.632 5.020 4.527 -0.231 0.000 0.352 117 F C -0.486 175.338 175.800 0.040 0.000 1.123 117 F CA -0.834 57.193 58.000 0.045 0.000 1.044 117 F CB 0.395 39.438 39.000 0.071 0.000 1.135 117 F HN 0.312 nan 8.300 nan 0.000 0.461 118 I N 6.442 126.688 120.570 -0.540 0.000 2.390 118 I HA 0.310 4.340 4.170 -0.234 0.000 0.283 118 I C 0.736 176.468 176.117 -0.641 0.000 1.016 118 I CA -0.412 60.658 61.300 -0.383 0.000 1.151 118 I CB 0.514 38.404 38.000 -0.183 0.000 1.293 118 I HN 0.710 nan 8.210 nan 0.000 0.458 119 G N 5.443 113.954 108.800 -0.482 0.000 2.621 119 G HA2 0.383 4.203 3.960 -0.234 0.000 0.271 119 G HA3 0.383 4.203 3.960 -0.234 0.000 0.271 119 G C -0.230 174.656 174.900 -0.023 0.000 1.236 119 G CA -0.591 44.302 45.100 -0.345 0.000 0.958 119 G HN 0.417 nan 8.290 nan 0.000 0.512 120 F N -0.330 119.691 119.950 0.119 0.000 2.578 120 F HA 0.169 4.558 4.527 -0.230 0.000 0.376 120 F C 1.668 177.558 175.800 0.149 0.000 1.085 120 F CA 0.150 58.239 58.000 0.149 0.000 1.260 120 F CB 0.466 39.606 39.000 0.233 0.000 1.095 120 F HN 0.578 nan 8.300 nan 0.000 0.573 121 R N 1.077 121.734 120.500 0.261 0.000 3.776 121 R HA -0.183 4.017 4.340 -0.234 0.000 0.312 121 R C -0.871 175.455 176.300 0.043 0.000 1.181 121 R CA 0.358 56.507 56.100 0.082 0.000 0.836 121 R CB -1.414 28.843 30.300 -0.072 0.000 1.324 121 R HN 0.607 nan 8.270 nan 0.000 0.501 122 S N -0.648 115.095 115.700 0.072 0.000 2.578 122 S HA 0.420 4.749 4.470 -0.234 0.000 0.283 122 S C -0.057 174.563 174.600 0.032 0.000 1.195 122 S CA -0.311 57.917 58.200 0.046 0.000 1.050 122 S CB 2.096 65.319 63.200 0.039 0.000 1.012 122 S HN 0.255 nan 8.310 nan 0.000 0.511 123 T N 1.816 116.393 114.554 0.040 0.000 2.829 123 T HA 0.603 4.813 4.350 -0.234 0.000 0.280 123 T C -1.289 173.462 174.700 0.084 0.000 0.999 123 T CA -0.486 61.650 62.100 0.059 0.000 0.983 123 T CB 0.591 69.493 68.868 0.057 0.000 0.968 123 T HN 0.308 nan 8.240 nan 0.000 0.446 124 V N 6.368 126.347 119.914 0.109 0.000 2.407 124 V HA 0.690 4.670 4.120 -0.234 0.000 0.291 124 V C -1.025 175.214 176.094 0.242 0.000 1.018 124 V CA -0.847 61.533 62.300 0.133 0.000 0.842 124 V CB 1.102 32.978 31.823 0.088 0.000 0.996 124 V HN 0.838 nan 8.190 nan 0.000 0.426 125 F N 5.135 125.121 119.950 0.061 0.000 2.573 125 F HA 0.584 4.972 4.527 -0.231 0.000 0.316 125 F C 0.139 175.980 175.800 0.068 0.000 1.148 125 F CA -1.145 56.904 58.000 0.083 0.000 0.940 125 F CB 1.539 40.575 39.000 0.059 0.000 1.214 125 F HN 0.599 nan 8.300 nan 0.000 0.448 126 N N 3.357 121.824 118.700 -0.389 0.000 2.714 126 N HA -0.085 4.514 4.740 -0.234 0.000 0.253 126 N C -1.659 173.730 175.510 -0.201 0.000 1.024 126 N CA 1.177 53.952 53.050 -0.458 0.000 0.726 126 N CB -0.932 37.024 38.487 -0.884 0.000 0.908 126 N HN 1.150 nan 8.380 nan 0.000 0.542 127 A N 0.477 123.264 122.820 -0.055 0.000 2.612 127 A HA 0.762 4.942 4.320 -0.234 0.000 0.293 127 A C -0.796 176.824 177.584 0.060 0.000 1.075 127 A CA -0.751 51.283 52.037 -0.004 0.000 0.680 127 A CB 1.539 20.547 19.000 0.014 0.000 1.279 127 A HN 0.345 nan 8.150 nan 0.000 0.411 128 R N 1.018 121.553 120.500 0.059 0.000 2.437 128 R HA 0.654 4.853 4.340 -0.234 0.000 0.310 128 R C -1.938 174.432 176.300 0.117 0.000 0.955 128 R CA -0.336 55.832 56.100 0.114 0.000 0.851 128 R CB 1.644 31.951 30.300 0.013 0.000 1.161 128 R HN 0.521 nan 8.270 nan 0.000 0.446 129 V N 4.003 124.031 119.914 0.190 0.000 2.378 129 V HA 0.405 4.385 4.120 -0.234 0.000 0.288 129 V C 0.822 177.035 176.094 0.199 0.000 1.016 129 V CA -0.757 61.631 62.300 0.147 0.000 0.840 129 V CB 1.407 33.298 31.823 0.114 0.000 0.994 129 V HN 0.960 nan 8.190 nan 0.000 0.431 130 G N 3.292 112.176 108.800 0.140 0.000 2.636 130 G HA2 0.474 4.293 3.960 -0.234 0.000 0.246 130 G HA3 0.474 4.293 3.960 -0.234 0.000 0.246 130 G C 0.453 175.444 174.900 0.152 0.000 1.216 130 G CA 0.138 45.324 45.100 0.144 0.000 0.854 130 G HN 1.168 nan 8.290 nan 0.000 0.572 131 A N -0.513 122.402 122.820 0.158 0.000 2.561 131 A HA 0.495 4.675 4.320 -0.234 0.000 0.234 131 A C 1.715 179.361 177.584 0.104 0.000 1.055 131 A CA 1.312 53.430 52.037 0.135 0.000 0.756 131 A CB -0.419 18.655 19.000 0.125 0.000 0.986 131 A HN 2.663 nan 8.150 nan 0.000 0.505 132 G N 0.477 109.338 108.800 0.101 0.000 2.148 132 G HA2 -0.249 3.571 3.960 -0.234 0.000 0.254 132 G HA3 -0.249 3.571 3.960 -0.234 0.000 0.254 132 G C 0.408 175.369 174.900 0.103 0.000 0.981 132 G CA 0.220 45.374 45.100 0.091 0.000 0.670 132 G HN 1.110 nan 8.290 nan 0.000 0.528 133 C N -0.192 119.177 119.300 0.114 0.000 2.657 133 C HA 0.547 4.867 4.460 -0.234 0.000 0.404 133 C C 1.073 176.164 174.990 0.169 0.000 1.291 133 C CA -0.325 58.768 59.018 0.125 0.000 2.218 133 C CB 1.228 29.031 27.740 0.104 0.000 2.687 133 C HN 0.413 nan 8.230 nan 0.000 0.634 134 V N 3.971 124.003 119.914 0.197 0.000 2.304 134 V HA 0.288 4.268 4.120 -0.234 0.000 0.278 134 V C -0.182 176.016 176.094 0.174 0.000 1.018 134 V CA -0.226 62.240 62.300 0.278 0.000 0.814 134 V CB 1.160 33.172 31.823 0.315 0.000 1.021 134 V HN 0.698 nan 8.190 nan 0.000 0.440 135 V N 6.198 126.228 119.914 0.193 0.000 2.370 135 V HA 0.426 4.406 4.120 -0.234 0.000 0.279 135 V C 0.551 176.715 176.094 0.116 0.000 1.029 135 V CA -0.358 61.972 62.300 0.049 0.000 0.870 135 V CB 1.437 33.274 31.823 0.024 0.000 0.984 135 V HN 0.698 nan 8.190 nan 0.000 0.451 136 M N 3.479 123.063 119.600 -0.026 0.000 2.219 136 M HA 0.499 4.839 4.480 -0.234 0.000 0.203 136 M C -0.100 176.238 176.300 0.063 0.000 1.009 136 M CA -0.337 54.987 55.300 0.040 0.000 1.681 136 M CB 0.152 32.660 32.600 -0.154 0.000 1.077 136 M HN 0.407 nan 8.290 nan 0.000 0.827 137 M N -0.214 119.426 119.600 0.067 0.000 2.367 137 M HA 0.269 4.609 4.480 -0.234 0.000 0.339 137 M C 0.021 176.463 176.300 0.238 0.000 1.177 137 M CA 0.352 55.755 55.300 0.172 0.000 1.068 137 M CB 0.149 32.844 32.600 0.160 0.000 1.602 137 M HN 0.494 nan 8.290 nan 0.000 0.457 138 H N -1.029 118.089 119.070 0.079 0.000 2.791 138 H HA -0.106 4.310 4.556 -0.233 0.000 0.302 138 H C -1.001 174.345 175.328 0.029 0.000 1.198 138 H CA -0.274 55.809 56.048 0.059 0.000 1.145 138 H CB -1.446 28.351 29.762 0.058 0.000 1.385 138 H HN 0.374 nan 8.280 nan 0.000 0.409 139 V N 1.463 121.445 119.914 0.113 0.000 2.532 139 V HA 0.325 4.305 4.120 -0.234 0.000 0.295 139 V C 0.299 176.420 176.094 0.045 0.000 1.041 139 V CA -0.715 61.617 62.300 0.055 0.000 0.926 139 V CB 1.996 33.830 31.823 0.019 0.000 0.992 139 V HN 0.169 nan 8.190 nan 0.000 0.457 140 L N 6.099 127.346 121.223 0.039 0.000 2.313 140 L HA 0.660 4.860 4.340 -0.234 0.000 0.283 140 L C -0.717 176.180 176.870 0.045 0.000 1.013 140 L CA 0.215 55.083 54.840 0.047 0.000 0.816 140 L CB 1.164 43.251 42.059 0.047 0.000 1.236 140 L HN 0.543 nan 8.230 nan 0.000 0.419 141 I N 5.276 125.881 120.570 0.058 0.000 2.410 141 I HA 0.476 4.506 4.170 -0.234 0.000 0.286 141 I C -0.720 175.440 176.117 0.072 0.000 1.009 141 I CA -0.290 61.041 61.300 0.052 0.000 1.111 141 I CB 1.573 39.600 38.000 0.045 0.000 1.262 141 I HN 0.633 nan 8.210 nan 0.000 0.443 142 Q N 5.701 125.529 119.800 0.048 0.000 2.309 142 Q HA 0.252 4.452 4.340 -0.234 0.000 0.273 142 Q C -1.260 174.719 176.000 -0.035 0.000 1.040 142 Q CA -0.491 55.328 55.803 0.025 0.000 0.834 142 Q CB 1.810 30.609 28.738 0.101 0.000 1.345 142 Q HN 0.634 nan 8.270 nan 0.000 0.414 143 D N 0.378 120.710 120.400 -0.113 0.000 2.907 143 D HA -0.153 4.347 4.640 -0.234 0.000 0.226 143 D C -0.562 175.703 176.300 -0.059 0.000 1.141 143 D CA 1.397 55.332 54.000 -0.108 0.000 0.779 143 D CB -1.724 39.026 40.800 -0.083 0.000 1.095 143 D HN 0.437 nan 8.370 nan 0.000 0.430 144 V N -3.593 116.295 119.914 -0.042 0.000 3.159 144 V HA 0.724 4.704 4.120 -0.234 0.000 0.308 144 V C -0.429 175.656 176.094 -0.015 0.000 1.190 144 V CA -1.035 61.251 62.300 -0.023 0.000 1.037 144 V CB 2.859 34.676 31.823 -0.009 0.000 1.060 144 V HN 0.028 nan 8.190 nan 0.000 0.437 145 E N 1.384 121.577 120.200 -0.013 0.000 2.145 145 E HA 0.619 4.829 4.350 -0.234 0.000 0.270 145 E C -1.302 175.300 176.600 0.004 0.000 0.906 145 E CA -0.794 55.602 56.400 -0.008 0.000 0.761 145 E CB 1.646 31.331 29.700 -0.026 0.000 1.116 145 E HN 0.750 nan 8.360 nan 0.000 0.408 146 I N 7.101 127.683 120.570 0.020 0.000 2.331 146 I HA 0.325 4.355 4.170 -0.234 0.000 0.292 146 I C -1.912 174.223 176.117 0.030 0.000 0.998 146 I CA -2.255 59.061 61.300 0.027 0.000 1.267 146 I CB 1.333 39.356 38.000 0.038 0.000 1.386 146 I HN 0.420 nan 8.210 nan 0.000 0.476 147 P HA 0.275 nan 4.420 nan 0.000 0.274 147 P C -2.679 174.646 177.300 0.040 0.000 1.256 147 P CA -1.770 61.343 63.100 0.022 0.000 0.795 147 P CB -0.248 31.461 31.700 0.015 0.000 1.038 148 P HA 0.045 nan 4.420 nan 0.000 0.267 148 P C 0.855 178.187 177.300 0.053 0.000 1.200 148 P CA 1.259 64.392 63.100 0.056 0.000 0.772 148 P CB -0.280 31.450 31.700 0.049 0.000 0.855 149 G N 0.191 109.030 108.800 0.065 0.000 2.176 149 G HA2 -0.200 3.620 3.960 -0.234 0.000 0.252 149 G HA3 -0.200 3.620 3.960 -0.234 0.000 0.252 149 G C -0.042 174.901 174.900 0.071 0.000 1.024 149 G CA -0.160 44.977 45.100 0.061 0.000 0.755 149 G HN 0.455 nan 8.290 nan 0.000 0.507 150 K N -0.799 119.652 120.400 0.084 0.000 2.118 150 K HA 0.605 4.785 4.320 -0.234 0.000 0.254 150 K C -0.657 176.034 176.600 0.151 0.000 0.961 150 K CA -1.071 55.276 56.287 0.100 0.000 0.876 150 K CB 1.667 34.209 32.500 0.070 0.000 1.077 150 K HN 0.226 nan 8.250 nan 0.000 0.440 151 Y N 0.478 120.788 120.300 0.017 0.000 2.341 151 Y HA 0.366 4.776 4.550 -0.233 0.000 0.337 151 Y C -0.889 175.018 175.900 0.013 0.000 1.014 151 Y CA -0.862 57.245 58.100 0.013 0.000 1.111 151 Y CB 1.245 39.698 38.460 -0.012 0.000 1.194 151 Y HN 0.175 nan 8.280 nan 0.000 0.462 152 V N 8.850 128.443 119.914 -0.535 0.000 2.349 152 V HA 0.374 4.354 4.120 -0.234 0.000 0.284 152 V C -2.342 173.339 176.094 -0.689 0.000 1.014 152 V CA -2.141 59.901 62.300 -0.430 0.000 0.826 152 V CB 1.071 32.781 31.823 -0.187 0.000 1.009 152 V HN 0.715 nan 8.190 nan 0.000 0.431 153 P HA 0.142 nan 4.420 nan 0.000 0.269 153 P C 0.145 177.323 177.300 -0.203 0.000 1.215 153 P CA 0.121 62.992 63.100 -0.383 0.000 0.780 153 P CB 0.452 32.091 31.700 -0.102 0.000 0.898 154 S N 1.043 116.658 115.700 -0.142 0.000 2.558 154 S HA 0.313 4.643 4.470 -0.234 0.000 0.288 154 S C 1.570 176.153 174.600 -0.028 0.000 1.318 154 S CA 1.155 59.313 58.200 -0.068 0.000 1.056 154 S CB -0.609 62.550 63.200 -0.068 0.000 0.853 154 S HN 0.915 nan 8.310 nan 0.000 0.505 155 G N 2.226 111.041 108.800 0.025 0.000 2.199 155 G HA2 -0.239 3.581 3.960 -0.234 0.000 0.254 155 G HA3 -0.239 3.581 3.960 -0.234 0.000 0.254 155 G C 0.155 175.073 174.900 0.031 0.000 0.982 155 G CA -0.031 45.099 45.100 0.050 0.000 0.632 155 G HN 0.570 nan 8.290 nan 0.000 0.529 156 M N 0.707 120.310 119.600 0.004 0.000 2.238 156 M HA 0.399 4.738 4.480 -0.234 0.000 0.347 156 M C 0.202 176.510 176.300 0.013 0.000 1.173 156 M CA 0.336 55.635 55.300 -0.001 0.000 1.147 156 M CB 1.424 34.009 32.600 -0.026 0.000 1.547 156 M HN -0.060 nan 8.290 nan 0.000 0.455 157 V N 5.460 125.384 119.914 0.016 0.000 2.284 157 V HA 0.304 4.284 4.120 -0.234 0.000 0.274 157 V C -0.172 175.932 176.094 0.018 0.000 1.023 157 V CA -0.544 61.770 62.300 0.022 0.000 0.808 157 V CB 0.898 32.736 31.823 0.025 0.000 1.035 157 V HN 0.572 nan 8.190 nan 0.000 0.445 158 I N 5.229 125.810 120.570 0.018 0.000 2.306 158 I HA 0.328 4.357 4.170 -0.234 0.000 0.288 158 I C 1.160 177.289 176.117 0.019 0.000 1.036 158 I CA 0.132 61.441 61.300 0.014 0.000 1.221 158 I CB 1.090 39.095 38.000 0.009 0.000 1.385 158 I HN 0.699 nan 8.210 nan 0.000 0.472 159 T N 0.069 114.632 114.554 0.015 0.000 3.058 159 T HA 0.149 4.359 4.350 -0.234 0.000 0.278 159 T C 0.573 175.275 174.700 0.004 0.000 0.974 159 T CA -0.103 62.006 62.100 0.014 0.000 0.893 159 T CB 0.212 69.092 68.868 0.021 0.000 1.138 159 T HN 0.543 nan 8.240 nan 0.000 0.529 160 T N -1.105 113.450 114.554 0.003 0.000 2.900 160 T HA 0.518 4.728 4.350 -0.234 0.000 0.295 160 T C 0.628 175.326 174.700 -0.003 0.000 1.044 160 T CA -0.623 61.476 62.100 -0.002 0.000 0.995 160 T CB 2.475 71.344 68.868 0.001 0.000 1.072 160 T HN -0.133 nan 8.240 nan 0.000 0.473 161 Q N 0.742 120.538 119.800 -0.006 0.000 2.170 161 Q HA -0.090 4.110 4.340 -0.234 0.000 0.203 161 Q C 2.084 178.082 176.000 -0.003 0.000 0.976 161 Q CA 1.861 57.660 55.803 -0.006 0.000 0.858 161 Q CB -0.492 28.240 28.738 -0.010 0.000 0.907 161 Q HN 0.820 nan 8.270 nan 0.000 0.433 162 Q N -0.260 119.539 119.800 -0.002 0.000 2.096 162 Q HA -0.193 4.007 4.340 -0.234 0.000 0.204 162 Q C 2.085 178.087 176.000 0.003 0.000 0.982 162 Q CA 1.962 57.765 55.803 0.000 0.000 0.850 162 Q CB -0.112 28.626 28.738 0.001 0.000 0.901 162 Q HN 0.509 nan 8.270 nan 0.000 0.422 163 Q N -0.388 119.414 119.800 0.003 0.000 2.046 163 Q HA -0.102 4.098 4.340 -0.234 0.000 0.200 163 Q C 2.176 178.179 176.000 0.006 0.000 0.975 163 Q CA 1.243 57.049 55.803 0.005 0.000 0.836 163 Q CB -0.277 28.464 28.738 0.005 0.000 0.896 163 Q HN 0.456 nan 8.270 nan 0.000 0.428 164 A N 1.481 124.304 122.820 0.005 0.000 1.940 164 A HA -0.216 3.964 4.320 -0.234 0.000 0.219 164 A C 1.466 179.055 177.584 0.009 0.000 1.176 164 A CA 1.810 53.851 52.037 0.007 0.000 0.631 164 A CB -0.405 18.598 19.000 0.005 0.000 0.814 164 A HN 0.244 nan 8.150 nan 0.000 0.446 165 D N -0.847 119.556 120.400 0.006 0.000 2.348 165 D HA -0.033 4.467 4.640 -0.234 0.000 0.216 165 D C 1.800 178.106 176.300 0.010 0.000 0.970 165 D CA 0.512 54.516 54.000 0.007 0.000 0.889 165 D CB -0.175 40.627 40.800 0.003 0.000 0.912 165 D HN 0.401 nan 8.370 nan 0.000 0.524 166 R N -0.162 120.345 120.500 0.011 0.000 2.300 166 R HA 0.182 4.381 4.340 -0.234 0.000 0.199 166 R C 0.556 176.869 176.300 0.022 0.000 0.920 166 R CA -0.156 55.953 56.100 0.014 0.000 1.046 166 R CB 0.434 30.741 30.300 0.012 0.000 0.984 166 R HN 0.168 nan 8.270 nan 0.000 0.493 167 L N 3.441 124.679 121.223 0.025 0.000 2.456 167 L HA 0.104 4.304 4.340 -0.234 0.000 0.272 167 L C -1.763 175.139 176.870 0.053 0.000 1.189 167 L CA -1.502 53.361 54.840 0.038 0.000 0.846 167 L CB 0.131 42.209 42.059 0.033 0.000 1.111 167 L HN -0.120 nan 8.230 nan 0.000 0.475 168 P HA 0.120 nan 4.420 nan 0.000 0.276 168 P C -1.114 176.240 177.300 0.090 0.000 1.252 168 P CA -0.643 62.504 63.100 0.079 0.000 0.802 168 P CB 0.564 32.322 31.700 0.097 0.000 1.035 169 N N -0.150 118.580 118.700 0.051 0.000 2.508 169 N HA 0.091 4.691 4.740 -0.234 0.000 0.264 169 N C -0.161 175.368 175.510 0.033 0.000 1.216 169 N CA -0.266 52.810 53.050 0.042 0.000 0.943 169 N CB 0.182 38.677 38.487 0.014 0.000 1.113 169 N HN 0.138 nan 8.380 nan 0.000 0.447 170 V N 2.386 122.327 119.914 0.046 0.000 2.617 170 V HA -0.065 3.915 4.120 -0.234 0.000 0.304 170 V C 0.864 176.915 176.094 -0.072 0.000 1.040 170 V CA 0.434 62.736 62.300 0.003 0.000 1.149 170 V CB 0.056 31.903 31.823 0.039 0.000 0.914 170 V HN 0.504 nan 8.190 nan 0.000 0.487 171 E N 3.090 123.197 120.200 -0.154 0.000 2.243 171 E HA 0.264 4.474 4.350 -0.234 0.000 0.260 171 E C 0.790 177.282 176.600 -0.179 0.000 0.985 171 E CA -0.768 55.542 56.400 -0.150 0.000 0.858 171 E CB 1.308 30.907 29.700 -0.169 0.000 1.210 171 E HN 0.635 nan 8.360 nan 0.000 0.411 172 E N 0.741 120.835 120.200 -0.175 0.000 2.118 172 E HA -0.186 4.023 4.350 -0.234 0.000 0.195 172 E C 1.703 178.070 176.600 -0.389 0.000 0.992 172 E CA 1.959 58.177 56.400 -0.304 0.000 0.804 172 E CB -0.062 29.522 29.700 -0.193 0.000 0.741 172 E HN 0.478 nan 8.360 nan 0.000 0.458 173 S N 0.018 115.630 115.700 -0.146 0.000 2.399 173 S HA -0.163 4.167 4.470 -0.234 0.000 0.231 173 S C 1.455 176.018 174.600 -0.062 0.000 1.022 173 S CA 1.268 59.454 58.200 -0.022 0.000 0.983 173 S CB -0.264 62.911 63.200 -0.042 0.000 0.803 173 S HN 0.213 nan 8.310 nan 0.000 0.480 174 D N 1.883 122.174 120.400 -0.180 0.000 2.123 174 D HA 0.077 4.577 4.640 -0.234 0.000 0.200 174 D C 2.016 178.298 176.300 -0.029 0.000 0.976 174 D CA 0.984 54.897 54.000 -0.145 0.000 0.831 174 D CB -0.365 40.267 40.800 -0.280 0.000 0.974 174 D HN 0.436 nan 8.370 nan 0.000 0.469 175 I N 0.663 121.163 120.570 -0.117 0.000 2.226 175 I HA -0.272 3.758 4.170 -0.234 0.000 0.245 175 I C 2.228 178.305 176.117 -0.066 0.000 1.100 175 I CA 1.247 62.477 61.300 -0.117 0.000 1.374 175 I CB -0.378 37.504 38.000 -0.197 0.000 1.057 175 I HN 0.095 nan 8.210 nan 0.000 0.413 176 H N -0.441 118.630 119.070 0.001 0.000 2.353 176 H HA -0.229 4.187 4.556 -0.234 0.000 0.300 176 H C 2.094 177.429 175.328 0.013 0.000 1.090 176 H CA 1.801 57.853 56.048 0.006 0.000 1.327 176 H CB -0.145 29.623 29.762 0.011 0.000 1.383 176 H HN 0.278 nan 8.280 nan 0.000 0.508 177 F N 1.545 121.496 119.950 0.002 0.000 2.069 177 F HA -0.241 4.145 4.527 -0.234 0.000 0.298 177 F C 2.522 178.201 175.800 -0.202 0.000 1.113 177 F CA 1.285 59.234 58.000 -0.086 0.000 1.214 177 F CB -0.511 38.417 39.000 -0.120 0.000 0.978 177 F HN 0.111 nan 8.300 nan 0.000 0.474 178 A N 0.102 122.796 122.820 -0.209 0.000 1.908 178 A HA -0.232 3.948 4.320 -0.234 0.000 0.218 178 A C 2.162 179.519 177.584 -0.378 0.000 1.181 178 A CA 1.738 53.380 52.037 -0.657 0.000 0.627 178 A CB -0.890 17.804 19.000 -0.510 0.000 0.818 178 A HN 0.547 nan 8.150 nan 0.000 0.445 179 Q N -0.944 118.762 119.800 -0.157 0.000 2.135 179 Q HA -0.194 4.006 4.340 -0.234 0.000 0.204 179 Q C 2.002 177.943 176.000 -0.099 0.000 0.981 179 Q CA 1.639 57.399 55.803 -0.073 0.000 0.856 179 Q CB -0.556 28.188 28.738 0.010 0.000 0.902 179 Q HN 0.880 nan 8.270 nan 0.000 0.425 180 H N 0.006 118.945 119.070 -0.218 0.000 2.457 180 H HA -0.023 4.393 4.556 -0.234 0.000 0.294 180 H C 1.889 177.064 175.328 -0.254 0.000 1.064 180 H CA 0.997 56.913 56.048 -0.221 0.000 1.330 180 H CB 0.504 30.122 29.762 -0.240 0.000 1.395 180 H HN 0.006 nan 8.280 nan 0.000 0.541 181 V N 1.243 121.008 119.914 -0.249 0.000 2.346 181 V HA -0.127 3.853 4.120 -0.234 0.000 0.244 181 V C 1.762 177.850 176.094 -0.010 0.000 1.037 181 V CA 1.165 63.377 62.300 -0.147 0.000 1.029 181 V CB -0.287 31.401 31.823 -0.225 0.000 0.663 181 V HN 0.255 nan 8.190 nan 0.000 0.454 182 V N 0.000 119.908 119.914 -0.010 0.000 2.409 182 V HA 0.000 3.980 4.120 -0.234 0.000 0.244 182 V CA 0.000 62.324 62.300 0.039 0.000 1.235 182 V CB 0.000 31.875 31.823 0.086 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556