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 2gaw_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKPIVLSTWN FGLHANVEAW KVLSKGGKAL DAVEKGVRLV EDDPTERSVG DATA SEQUENCE YGGRPDRDGR VTLDACIMDE NYNIGSVACM EHIKNPISVA RAVMEKTPHV DATA SEQUENCE MLVGDGALEF ALSQGFKKEN LLTAESEKEW KEWLKT 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.544 175.510 0.057 0.000 1.280 3 N CA 0.000 53.074 53.050 0.040 0.000 0.885 3 N CB 0.000 38.505 38.487 0.030 0.000 1.341 4 K N 1.409 121.851 120.400 0.069 0.000 2.532 4 K HA 0.780 5.099 4.320 -0.003 0.000 0.265 4 K C -2.638 174.020 176.600 0.097 0.000 0.948 4 K CA -1.410 54.925 56.287 0.080 0.000 0.842 4 K CB 0.894 33.419 32.500 0.042 0.000 1.392 4 K HN 0.069 nan 8.250 nan 0.000 0.436 5 P HA 0.340 nan 4.420 nan 0.000 0.272 5 P C -1.006 176.499 177.300 0.343 0.000 1.230 5 P CA -0.593 62.584 63.100 0.128 0.000 0.788 5 P CB 0.518 32.172 31.700 -0.076 0.000 0.949 6 I N -0.237 120.503 120.570 0.283 0.000 2.743 6 I HA 0.363 4.531 4.170 -0.003 0.000 0.292 6 I C -1.666 174.561 176.117 0.184 0.000 1.343 6 I CA -0.906 60.540 61.300 0.245 0.000 1.038 6 I CB 1.892 39.958 38.000 0.110 0.000 1.311 6 I HN 0.057 nan 8.210 nan 0.000 0.426 7 V N 6.543 126.552 119.914 0.158 0.000 2.680 7 V HA 0.629 4.748 4.120 -0.003 0.000 0.309 7 V C -0.536 175.577 176.094 0.032 0.000 1.052 7 V CA -0.701 61.664 62.300 0.108 0.000 0.908 7 V CB 1.651 33.561 31.823 0.144 0.000 1.001 7 V HN 0.519 nan 8.190 nan 0.000 0.431 8 L N 3.394 124.625 121.223 0.013 0.000 2.386 8 L HA 0.886 5.225 4.340 -0.003 0.000 0.271 8 L C -0.112 176.746 176.870 -0.021 0.000 0.993 8 L CA -0.355 54.471 54.840 -0.024 0.000 0.819 8 L CB 2.277 44.313 42.059 -0.038 0.000 1.294 8 L HN 0.912 nan 8.230 nan 0.000 0.414 9 S N -0.766 114.908 115.700 -0.044 0.000 2.627 9 S HA 0.660 5.129 4.470 -0.003 0.000 0.283 9 S C -0.371 174.170 174.600 -0.099 0.000 1.127 9 S CA -0.796 57.384 58.200 -0.034 0.000 0.863 9 S CB 1.861 65.064 63.200 0.005 0.000 1.121 9 S HN 0.644 nan 8.310 nan 0.000 0.479 10 T N -0.761 113.744 114.554 -0.082 0.000 2.907 10 T HA 0.499 4.848 4.350 -0.003 0.000 0.298 10 T C -0.229 174.290 174.700 -0.300 0.000 1.017 10 T CA -0.308 61.661 62.100 -0.218 0.000 1.118 10 T CB -0.735 68.086 68.868 -0.079 0.000 0.948 10 T HN 0.944 nan 8.240 nan 0.000 0.531 11 W N 0.792 121.839 121.300 -0.422 0.000 3.076 11 W HA -0.268 4.391 4.660 -0.002 0.000 0.178 11 W C 1.432 177.536 176.519 -0.692 0.000 0.628 11 W CA 0.478 57.432 57.345 -0.651 0.000 0.459 11 W CB -1.023 27.741 29.460 -1.160 0.000 2.854 11 W HN 0.816 nan 8.180 nan 0.000 0.416 12 N N -0.122 118.385 118.700 -0.322 0.000 2.188 12 N HA -0.125 4.614 4.740 -0.003 0.000 0.184 12 N C 1.400 176.706 175.510 -0.340 0.000 1.018 12 N CA 1.770 54.696 53.050 -0.207 0.000 0.858 12 N CB -0.358 38.128 38.487 -0.001 0.000 0.989 12 N HN 0.384 nan 8.380 nan 0.000 0.426 13 F N 0.668 120.545 119.950 -0.122 0.000 2.333 13 F HA 0.139 4.665 4.527 -0.001 0.000 0.300 13 F C 2.355 177.918 175.800 -0.395 0.000 1.083 13 F CA 0.447 58.239 58.000 -0.347 0.000 1.395 13 F CB -1.294 37.697 39.000 -0.016 0.000 1.056 13 F HN -0.154 nan 8.300 nan 0.000 0.529 14 G N 1.547 110.197 108.800 -0.250 0.000 2.450 14 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.220 14 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.220 14 G C 1.737 176.536 174.900 -0.168 0.000 1.130 14 G CA 0.956 45.973 45.100 -0.138 0.000 0.760 14 G HN 0.443 nan 8.290 nan 0.000 0.557 15 L N -0.114 120.950 121.223 -0.264 0.000 2.012 15 L HA -0.141 4.198 4.340 -0.003 0.000 0.210 15 L C 2.815 179.656 176.870 -0.047 0.000 1.073 15 L CA 1.864 56.617 54.840 -0.146 0.000 0.748 15 L CB -0.566 41.444 42.059 -0.082 0.000 0.891 15 L HN 0.464 nan 8.230 nan 0.000 0.431 16 H N -1.164 117.946 119.070 0.067 0.000 2.395 16 H HA -0.001 4.554 4.556 -0.003 0.000 0.299 16 H C 2.265 177.648 175.328 0.091 0.000 1.070 16 H CA 0.687 56.781 56.048 0.076 0.000 1.356 16 H CB -0.196 29.621 29.762 0.091 0.000 1.401 16 H HN 0.362 nan 8.280 nan 0.000 0.524 17 A N 1.693 124.578 122.820 0.108 0.000 1.902 17 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 17 A C 2.021 179.668 177.584 0.104 0.000 1.181 17 A CA 1.865 53.973 52.037 0.118 0.000 0.623 17 A CB -0.424 18.645 19.000 0.115 0.000 0.818 17 A HN 0.335 nan 8.150 nan 0.000 0.443 18 N N -0.065 118.676 118.700 0.069 0.000 2.223 18 N HA -0.105 4.633 4.740 -0.003 0.000 0.185 18 N C 1.541 177.127 175.510 0.127 0.000 1.016 18 N CA 1.346 54.442 53.050 0.076 0.000 0.863 18 N CB -0.424 38.064 38.487 0.002 0.000 0.983 18 N HN 0.255 nan 8.380 nan 0.000 0.429 19 V N 1.284 121.269 119.914 0.119 0.000 2.358 19 V HA -0.148 3.970 4.120 -0.003 0.000 0.246 19 V C 2.109 178.313 176.094 0.184 0.000 1.047 19 V CA 1.398 63.789 62.300 0.151 0.000 1.035 19 V CB -0.300 31.595 31.823 0.121 0.000 0.658 19 V HN 0.242 nan 8.190 nan 0.000 0.452 20 E N 0.472 120.761 120.200 0.149 0.000 2.077 20 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 20 E C 2.369 179.046 176.600 0.129 0.000 0.989 20 E CA 1.544 58.020 56.400 0.127 0.000 0.800 20 E CB -0.683 29.082 29.700 0.108 0.000 0.746 20 E HN 0.553 nan 8.360 nan 0.000 0.452 21 A N 1.222 124.130 122.820 0.146 0.000 1.908 21 A HA -0.182 4.137 4.320 -0.003 0.000 0.218 21 A C 2.060 179.753 177.584 0.181 0.000 1.181 21 A CA 1.215 53.337 52.037 0.142 0.000 0.627 21 A CB -1.131 17.959 19.000 0.150 0.000 0.818 21 A HN 0.489 nan 8.150 nan 0.000 0.445 22 W N 0.871 122.184 121.300 0.022 0.000 2.425 22 W HA -0.116 4.544 4.660 -0.001 0.000 0.277 22 W C 1.640 178.169 176.519 0.018 0.000 1.231 22 W CA 1.514 58.870 57.345 0.018 0.000 1.248 22 W CB -0.038 29.432 29.460 0.018 0.000 1.117 22 W HN 0.367 nan 8.180 nan 0.000 0.568 23 K N -0.128 120.337 120.400 0.107 0.000 2.152 23 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 23 K C 1.850 178.400 176.600 -0.084 0.000 1.048 23 K CA 1.532 57.823 56.287 0.007 0.000 0.933 23 K CB -0.576 31.954 32.500 0.050 0.000 0.721 23 K HN 0.126 nan 8.250 nan 0.000 0.447 24 V N 0.873 120.742 119.914 -0.076 0.000 2.331 24 V HA -0.129 3.989 4.120 -0.003 0.000 0.242 24 V C 1.827 177.803 176.094 -0.195 0.000 1.034 24 V CA 1.158 63.400 62.300 -0.096 0.000 1.027 24 V CB -0.189 31.608 31.823 -0.043 0.000 0.667 24 V HN 0.233 nan 8.190 nan 0.000 0.457 25 L N 0.596 121.655 121.223 -0.274 0.000 2.046 25 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 25 L C 2.858 179.333 176.870 -0.658 0.000 1.077 25 L CA 2.088 56.673 54.840 -0.424 0.000 0.747 25 L CB -0.798 40.995 42.059 -0.443 0.000 0.896 25 L HN 0.494 nan 8.230 nan 0.000 0.432 26 S N -0.226 114.907 115.700 -0.945 0.000 2.447 26 S HA -0.121 4.347 4.470 -0.003 0.000 0.233 26 S C 1.649 176.036 174.600 -0.354 0.000 1.006 26 S CA 1.045 58.775 58.200 -0.782 0.000 0.957 26 S CB -0.038 62.708 63.200 -0.756 0.000 0.773 26 S HN 0.359 nan 8.310 nan 0.000 0.507 27 K N 0.245 120.484 120.400 -0.269 0.000 2.437 27 K HA 0.229 4.548 4.320 -0.003 0.000 0.198 27 K C 0.959 177.481 176.600 -0.130 0.000 1.024 27 K CA 0.423 56.618 56.287 -0.154 0.000 1.148 27 K CB 0.071 32.505 32.500 -0.111 0.000 0.860 27 K HN 0.408 nan 8.250 nan 0.000 0.515 28 G N 1.496 110.199 108.800 -0.161 0.000 2.176 28 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.252 28 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.252 28 G C 0.330 175.174 174.900 -0.093 0.000 1.024 28 G CA -0.063 44.967 45.100 -0.117 0.000 0.755 28 G HN 0.484 nan 8.290 nan 0.000 0.507 29 G N -0.793 107.944 108.800 -0.105 0.000 2.547 29 G HA2 0.565 4.523 3.960 -0.003 0.000 0.291 29 G HA3 0.565 4.523 3.960 -0.003 0.000 0.291 29 G C 0.190 175.053 174.900 -0.061 0.000 1.211 29 G CA -0.676 44.380 45.100 -0.073 0.000 0.950 29 G HN 0.436 nan 8.290 nan 0.000 0.504 30 K N 0.173 120.550 120.400 -0.038 0.000 2.401 30 K HA 0.295 4.614 4.320 -0.003 0.000 0.278 30 K C 1.401 177.989 176.600 -0.019 0.000 1.018 30 K CA 0.252 56.524 56.287 -0.024 0.000 0.981 30 K CB 1.349 33.841 32.500 -0.012 0.000 0.933 30 K HN 0.441 nan 8.250 nan 0.000 0.477 31 A N 3.677 126.489 122.820 -0.014 0.000 1.917 31 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 31 A C 1.915 179.503 177.584 0.007 0.000 1.182 31 A CA 1.490 53.526 52.037 -0.002 0.000 0.633 31 A CB -0.436 18.564 19.000 0.001 0.000 0.819 31 A HN 0.738 nan 8.150 nan 0.000 0.448 32 L N 0.189 121.415 121.223 0.005 0.000 2.012 32 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 32 L C 1.695 178.576 176.870 0.019 0.000 1.073 32 L CA 2.563 57.410 54.840 0.012 0.000 0.748 32 L CB -0.606 41.460 42.059 0.011 0.000 0.891 32 L HN 0.403 nan 8.230 nan 0.000 0.431 33 D N -0.640 119.767 120.400 0.013 0.000 2.183 33 D HA -0.081 4.558 4.640 -0.003 0.000 0.203 33 D C 2.111 178.424 176.300 0.022 0.000 0.969 33 D CA 1.225 55.236 54.000 0.017 0.000 0.842 33 D CB 0.068 40.872 40.800 0.007 0.000 0.957 33 D HN 0.502 nan 8.370 nan 0.000 0.484 34 A N 1.288 124.118 122.820 0.017 0.000 1.858 34 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 34 A C 2.537 180.151 177.584 0.050 0.000 1.190 34 A CA 2.136 54.191 52.037 0.030 0.000 0.617 34 A CB -0.962 18.051 19.000 0.021 0.000 0.827 34 A HN 0.213 nan 8.150 nan 0.000 0.443 35 V N -1.789 118.153 119.914 0.046 0.000 2.515 35 V HA -0.216 3.903 4.120 -0.003 0.000 0.250 35 V C 2.128 178.254 176.094 0.054 0.000 1.058 35 V CA 2.441 64.772 62.300 0.052 0.000 1.064 35 V CB -0.929 30.918 31.823 0.040 0.000 0.675 35 V HN 0.669 nan 8.190 nan 0.000 0.461 36 E N 0.447 120.676 120.200 0.049 0.000 2.047 36 E HA -0.219 4.130 4.350 -0.003 0.000 0.191 36 E C 2.226 178.861 176.600 0.059 0.000 0.987 36 E CA 1.255 57.688 56.400 0.054 0.000 0.799 36 E CB -0.031 29.701 29.700 0.052 0.000 0.752 36 E HN 0.491 nan 8.360 nan 0.000 0.449 37 K N 0.105 120.538 120.400 0.056 0.000 2.063 37 K HA -0.112 4.206 4.320 -0.003 0.000 0.208 37 K C 2.128 178.771 176.600 0.073 0.000 1.048 37 K CA 1.184 57.506 56.287 0.059 0.000 0.928 37 K CB -0.946 31.585 32.500 0.053 0.000 0.713 37 K HN 0.281 nan 8.250 nan 0.000 0.442 38 G N 1.520 110.367 108.800 0.079 0.000 2.459 38 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.217 38 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.217 38 G C 1.673 176.631 174.900 0.097 0.000 1.183 38 G CA 1.725 46.881 45.100 0.093 0.000 0.776 38 G HN 0.260 nan 8.290 nan 0.000 0.552 39 V N -1.326 118.641 119.914 0.088 0.000 2.548 39 V HA 0.068 4.186 4.120 -0.003 0.000 0.249 39 V C 2.543 178.684 176.094 0.077 0.000 1.055 39 V CA 1.723 64.077 62.300 0.090 0.000 1.065 39 V CB -0.632 31.239 31.823 0.080 0.000 0.681 39 V HN 0.284 nan 8.190 nan 0.000 0.462 40 R N -0.089 120.455 120.500 0.072 0.000 2.117 40 R HA -0.139 4.200 4.340 -0.003 0.000 0.243 40 R C 2.282 178.625 176.300 0.071 0.000 1.143 40 R CA 1.971 58.112 56.100 0.068 0.000 0.968 40 R CB -0.700 29.641 30.300 0.068 0.000 0.863 40 R HN 0.546 nan 8.270 nan 0.000 0.444 41 L N 0.543 121.815 121.223 0.082 0.000 2.013 41 L HA -0.211 4.128 4.340 -0.003 0.000 0.212 41 L C 2.029 178.951 176.870 0.087 0.000 1.073 41 L CA 1.713 56.607 54.840 0.091 0.000 0.753 41 L CB -0.247 41.881 42.059 0.114 0.000 0.890 41 L HN -0.060 nan 8.230 nan 0.000 0.432 42 V N -0.573 119.390 119.914 0.081 0.000 2.379 42 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 42 V C 2.396 178.489 176.094 -0.001 0.000 1.044 42 V CA 1.810 64.129 62.300 0.031 0.000 1.036 42 V CB -0.720 31.120 31.823 0.027 0.000 0.664 42 V HN 0.491 nan 8.190 nan 0.000 0.453 43 E N 0.184 120.399 120.200 0.025 0.000 2.153 43 E HA -0.236 4.113 4.350 -0.003 0.000 0.194 43 E C 1.821 178.473 176.600 0.086 0.000 0.988 43 E CA 1.424 57.845 56.400 0.035 0.000 0.811 43 E CB -0.183 29.542 29.700 0.041 0.000 0.746 43 E HN 0.569 nan 8.360 nan 0.000 0.466 44 D N 0.832 121.286 120.400 0.091 0.000 2.224 44 D HA -0.083 4.556 4.640 -0.003 0.000 0.205 44 D C 0.355 176.767 176.300 0.187 0.000 0.965 44 D CA 0.732 54.807 54.000 0.126 0.000 0.852 44 D CB -0.199 40.652 40.800 0.085 0.000 0.947 44 D HN 0.006 nan 8.370 nan 0.000 0.494 45 D N 0.633 121.096 120.400 0.105 0.000 2.338 45 D HA 0.018 4.656 4.640 -0.003 0.000 0.255 45 D C -1.408 174.875 176.300 -0.028 0.000 1.237 45 D CA -1.899 52.137 54.000 0.059 0.000 0.883 45 D CB 1.557 42.370 40.800 0.022 0.000 1.087 45 D HN 0.005 nan 8.370 nan 0.000 0.485 46 P HA -0.168 nan 4.420 nan 0.000 0.219 46 P C 1.044 178.189 177.300 -0.257 0.000 1.146 46 P CA 1.247 64.092 63.100 -0.425 0.000 0.808 46 P CB -0.019 31.369 31.700 -0.521 0.000 0.779 47 T N -4.142 110.327 114.554 -0.143 0.000 3.113 47 T HA 0.035 4.383 4.350 -0.003 0.000 0.256 47 T C 0.907 175.534 174.700 -0.122 0.000 1.131 47 T CA 0.306 62.339 62.100 -0.112 0.000 1.074 47 T CB -0.482 68.348 68.868 -0.063 0.000 0.944 47 T HN -0.104 nan 8.240 nan 0.000 0.516 48 E N 2.194 122.305 120.200 -0.150 0.000 1.932 48 E HA 0.227 4.575 4.350 -0.003 0.000 0.259 48 E C 0.636 177.082 176.600 -0.256 0.000 1.099 48 E CA -0.291 55.971 56.400 -0.231 0.000 0.970 48 E CB 0.390 29.935 29.700 -0.259 0.000 1.143 48 E HN 0.359 nan 8.360 nan 0.000 0.441 49 R N 0.357 120.722 120.500 -0.225 0.000 2.377 49 R HA -0.049 4.289 4.340 -0.003 0.000 0.207 49 R C 1.289 177.462 176.300 -0.211 0.000 1.075 49 R CA 0.376 56.357 56.100 -0.198 0.000 1.035 49 R CB -0.276 29.931 30.300 -0.155 0.000 0.857 49 R HN 0.206 nan 8.270 nan 0.000 0.475 50 S N -1.743 113.790 115.700 -0.277 0.000 2.629 50 S HA 0.243 4.711 4.470 -0.003 0.000 0.236 50 S C 0.243 174.718 174.600 -0.207 0.000 1.010 50 S CA -0.536 57.520 58.200 -0.240 0.000 0.981 50 S CB 0.640 63.679 63.200 -0.268 0.000 0.919 50 S HN -0.096 nan 8.310 nan 0.000 0.514 51 V N 0.750 120.539 119.914 -0.208 0.000 2.851 51 V HA 0.734 4.853 4.120 -0.003 0.000 0.307 51 V C 1.102 177.140 176.094 -0.093 0.000 1.129 51 V CA -0.248 61.969 62.300 -0.139 0.000 0.932 51 V CB 0.859 32.588 31.823 -0.158 0.000 1.024 51 V HN 0.582 nan 8.190 nan 0.000 0.426 52 G N 2.701 111.474 108.800 -0.045 0.000 2.652 52 G HA2 -0.410 3.549 3.960 -0.003 0.000 0.318 52 G HA3 -0.410 3.549 3.960 -0.003 0.000 0.318 52 G C 0.649 175.579 174.900 0.049 0.000 1.295 52 G CA 1.507 46.612 45.100 0.008 0.000 0.999 52 G HN 1.230 nan 8.290 nan 0.000 0.548 53 Y N 2.356 122.624 120.300 -0.053 0.000 2.102 53 Y HA -0.103 4.446 4.550 -0.003 0.000 0.280 53 Y C 2.955 178.822 175.900 -0.056 0.000 1.178 53 Y CA 2.796 60.870 58.100 -0.044 0.000 1.146 53 Y CB -1.001 37.444 38.460 -0.024 0.000 0.968 53 Y HN 0.640 nan 8.280 nan 0.000 0.504 54 G N -0.475 108.179 108.800 -0.243 0.000 2.744 54 G HA2 0.032 3.991 3.960 -0.003 0.000 0.211 54 G HA3 0.032 3.991 3.960 -0.003 0.000 0.211 54 G C 0.949 175.732 174.900 -0.196 0.000 1.143 54 G CA 0.243 45.152 45.100 -0.318 0.000 0.788 54 G HN 0.699 nan 8.290 nan 0.000 0.534 55 G N 0.601 109.315 108.800 -0.142 0.000 2.138 55 G HA2 0.182 4.140 3.960 -0.003 0.000 0.244 55 G HA3 0.182 4.140 3.960 -0.003 0.000 0.244 55 G C 0.205 175.023 174.900 -0.136 0.000 1.166 55 G CA -0.467 44.553 45.100 -0.133 0.000 0.902 55 G HN 0.422 nan 8.290 nan 0.000 0.460 56 R N 3.887 124.302 120.500 -0.142 0.000 2.491 56 R HA 0.178 4.516 4.340 -0.003 0.000 0.283 56 R C -1.568 174.621 176.300 -0.184 0.000 1.072 56 R CA -0.963 55.050 56.100 -0.145 0.000 1.048 56 R CB 0.612 30.830 30.300 -0.138 0.000 0.983 56 R HN 0.493 nan 8.270 nan 0.000 0.450 57 P HA 0.009 nan 4.420 nan 0.000 0.277 57 P C -0.900 176.206 177.300 -0.323 0.000 1.276 57 P CA -0.454 62.457 63.100 -0.315 0.000 0.788 57 P CB 0.469 31.886 31.700 -0.472 0.000 1.114 58 D N -0.956 119.258 120.400 -0.310 0.000 2.380 58 D HA 0.008 4.646 4.640 -0.003 0.000 0.254 58 D C 1.408 177.545 176.300 -0.271 0.000 1.288 58 D CA -0.447 53.403 54.000 -0.250 0.000 1.008 58 D CB 0.166 40.865 40.800 -0.169 0.000 1.099 58 D HN 0.414 nan 8.370 nan 0.000 0.537 59 R N -0.838 119.587 120.500 -0.125 0.000 2.189 59 R HA -0.080 4.259 4.340 -0.003 0.000 0.223 59 R C -0.044 176.464 176.300 0.346 0.000 1.092 59 R CA 1.040 57.203 56.100 0.105 0.000 0.989 59 R CB -0.411 30.035 30.300 0.245 0.000 0.876 59 R HN 0.313 nan 8.270 nan 0.000 0.457 60 D N 0.197 120.644 120.400 0.078 0.000 2.339 60 D HA 0.109 4.748 4.640 -0.003 0.000 0.217 60 D C 0.831 176.980 176.300 -0.252 0.000 1.050 60 D CA 0.878 54.945 54.000 0.111 0.000 0.856 60 D CB 0.862 41.689 40.800 0.046 0.000 0.922 60 D HN 0.528 nan 8.370 nan 0.000 0.518 61 G N 1.694 109.993 108.800 -0.834 0.000 2.132 61 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.234 61 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.234 61 G C 0.136 174.587 174.900 -0.749 0.000 0.989 61 G CA -0.449 43.697 45.100 -1.590 0.000 0.676 61 G HN 0.276 nan 8.290 nan 0.000 0.522 62 R N -0.175 120.055 120.500 -0.450 0.000 2.294 62 R HA 0.501 4.839 4.340 -0.003 0.000 0.319 62 R C -0.013 176.118 176.300 -0.281 0.000 0.984 62 R CA -0.741 55.180 56.100 -0.299 0.000 0.861 62 R CB 2.143 32.319 30.300 -0.208 0.000 1.104 62 R HN 0.062 nan 8.270 nan 0.000 0.451 63 V N 3.856 123.619 119.914 -0.253 0.000 2.387 63 V HA 0.083 4.201 4.120 -0.003 0.000 0.260 63 V C 0.503 176.481 176.094 -0.194 0.000 1.054 63 V CA -0.042 62.134 62.300 -0.208 0.000 0.967 63 V CB 0.685 32.415 31.823 -0.155 0.000 1.036 63 V HN 0.857 nan 8.190 nan 0.000 0.481 64 T N 4.673 119.127 114.554 -0.166 0.000 2.797 64 T HA 0.775 5.124 4.350 -0.003 0.000 0.279 64 T C -0.708 173.926 174.700 -0.109 0.000 0.991 64 T CA -0.720 61.296 62.100 -0.140 0.000 0.979 64 T CB 1.331 70.125 68.868 -0.123 0.000 0.943 64 T HN 0.282 nan 8.240 nan 0.000 0.444 65 L N 2.480 123.646 121.223 -0.094 0.000 2.334 65 L HA 0.678 5.016 4.340 -0.003 0.000 0.273 65 L C -0.615 176.220 176.870 -0.058 0.000 1.013 65 L CA -1.129 53.667 54.840 -0.072 0.000 0.816 65 L CB 1.644 43.664 42.059 -0.065 0.000 1.278 65 L HN 0.677 nan 8.230 nan 0.000 0.431 66 D N 1.647 122.021 120.400 -0.044 0.000 2.738 66 D HA 0.783 5.421 4.640 -0.003 0.000 0.237 66 D C -0.888 175.400 176.300 -0.019 0.000 1.123 66 D CA -0.256 53.725 54.000 -0.031 0.000 0.856 66 D CB 2.631 43.416 40.800 -0.025 0.000 1.552 66 D HN 0.661 nan 8.370 nan 0.000 0.480 67 A N 0.320 123.131 122.820 -0.014 0.000 2.605 67 A HA 0.738 5.057 4.320 -0.003 0.000 0.294 67 A C -0.986 176.599 177.584 0.001 0.000 1.062 67 A CA -0.750 51.285 52.037 -0.003 0.000 0.682 67 A CB 1.137 20.134 19.000 -0.006 0.000 1.278 67 A HN 0.931 nan 8.150 nan 0.000 0.410 68 C N 0.336 119.641 119.300 0.009 0.000 3.239 68 C HA 0.921 5.380 4.460 -0.003 0.000 0.317 68 C C -0.968 174.031 174.990 0.014 0.000 1.310 68 C CA -0.698 58.326 59.018 0.010 0.000 1.371 68 C CB 0.552 28.297 27.740 0.007 0.000 1.714 68 C HN 1.352 nan 8.230 nan 0.000 0.473 69 I N 1.974 122.552 120.570 0.014 0.000 2.865 69 I HA 0.785 4.953 4.170 -0.003 0.000 0.302 69 I C -1.267 174.852 176.117 0.003 0.000 1.140 69 I CA -1.090 60.218 61.300 0.014 0.000 1.021 69 I CB 2.071 40.087 38.000 0.026 0.000 1.233 69 I HN 1.046 nan 8.210 nan 0.000 0.427 70 M N 6.172 125.765 119.600 -0.011 0.000 2.284 70 M HA 0.305 4.783 4.480 -0.003 0.000 0.281 70 M C -1.909 174.365 176.300 -0.044 0.000 1.083 70 M CA -0.495 54.783 55.300 -0.036 0.000 0.965 70 M CB 1.587 34.146 32.600 -0.069 0.000 1.717 70 M HN 0.678 nan 8.290 nan 0.000 0.479 71 D N 2.560 122.935 120.400 -0.042 0.000 2.539 71 D HA 0.262 4.900 4.640 -0.003 0.000 0.280 71 D C 0.386 176.648 176.300 -0.065 0.000 1.208 71 D CA -0.133 53.847 54.000 -0.034 0.000 1.088 71 D CB 0.334 41.130 40.800 -0.006 0.000 1.149 71 D HN 0.642 nan 8.370 nan 0.000 0.596 72 E N -1.489 118.688 120.200 -0.037 0.000 2.478 72 E HA -0.008 4.341 4.350 -0.003 0.000 0.198 72 E C 0.242 176.832 176.600 -0.017 0.000 1.046 72 E CA 0.543 56.920 56.400 -0.038 0.000 0.870 72 E CB -0.417 29.276 29.700 -0.011 0.000 0.818 72 E HN 0.320 nan 8.360 nan 0.000 0.527 73 N N -0.694 118.015 118.700 0.014 0.000 2.571 73 N HA 0.096 4.834 4.740 -0.003 0.000 0.298 73 N C -1.149 174.481 175.510 0.200 0.000 1.671 73 N CA -0.563 52.551 53.050 0.107 0.000 0.900 73 N CB -0.273 38.263 38.487 0.082 0.000 1.365 73 N HN 0.083 nan 8.380 nan 0.000 0.493 74 Y N -1.678 118.627 120.300 0.008 0.000 4.604 74 Y HA -0.320 4.228 4.550 -0.003 0.000 0.230 74 Y C -0.283 175.623 175.900 0.009 0.000 1.066 74 Y CA 0.395 58.500 58.100 0.008 0.000 1.990 74 Y CB -1.880 36.583 38.460 0.006 0.000 1.619 74 Y HN 0.311 nan 8.280 nan 0.000 0.649 75 N N 1.788 120.545 118.700 0.094 0.000 2.472 75 N HA 0.658 5.396 4.740 -0.003 0.000 0.277 75 N C 0.099 175.631 175.510 0.037 0.000 1.081 75 N CA 0.235 53.325 53.050 0.067 0.000 0.973 75 N CB 1.362 39.879 38.487 0.050 0.000 1.105 75 N HN 0.510 nan 8.380 nan 0.000 0.470 76 I N -2.700 117.896 120.570 0.042 0.000 2.865 76 I HA 0.865 5.033 4.170 -0.003 0.000 0.302 76 I C -0.158 175.975 176.117 0.027 0.000 1.140 76 I CA -1.186 60.131 61.300 0.028 0.000 1.021 76 I CB 2.530 40.550 38.000 0.034 0.000 1.233 76 I HN 0.380 nan 8.210 nan 0.000 0.427 77 G N 1.907 110.720 108.800 0.022 0.000 2.746 77 G HA2 0.684 4.642 3.960 -0.003 0.000 0.297 77 G HA3 0.684 4.642 3.960 -0.003 0.000 0.297 77 G C -1.597 173.311 174.900 0.014 0.000 1.426 77 G CA -0.567 44.546 45.100 0.021 0.000 0.989 77 G HN 0.713 nan 8.290 nan 0.000 0.520 78 S N -0.859 114.844 115.700 0.004 0.000 2.541 78 S HA 0.795 5.264 4.470 -0.003 0.000 0.271 78 S C -0.413 174.181 174.600 -0.009 0.000 1.133 78 S CA -0.708 57.492 58.200 -0.001 0.000 0.876 78 S CB 1.963 65.160 63.200 -0.005 0.000 1.105 78 S HN 1.586 nan 8.310 nan 0.000 0.470 79 V N -1.061 118.846 119.914 -0.012 0.000 2.876 79 V HA 1.074 5.192 4.120 -0.003 0.000 0.312 79 V C -0.498 175.582 176.094 -0.024 0.000 1.085 79 V CA -0.945 61.344 62.300 -0.018 0.000 0.945 79 V CB 1.125 32.934 31.823 -0.023 0.000 1.017 79 V HN 1.228 nan 8.190 nan 0.000 0.428 80 A N 1.926 124.730 122.820 -0.027 0.000 2.486 80 A HA 0.707 5.025 4.320 -0.003 0.000 0.300 80 A C 0.119 177.681 177.584 -0.037 0.000 1.048 80 A CA -0.013 52.005 52.037 -0.031 0.000 0.696 80 A CB 1.311 20.295 19.000 -0.026 0.000 1.278 80 A HN 2.547 nan 8.150 nan 0.000 0.405 81 C N 1.551 120.824 119.300 -0.046 0.000 3.896 81 C HA -0.123 4.336 4.460 -0.003 0.000 0.300 81 C C 0.303 175.256 174.990 -0.061 0.000 1.322 81 C CA 1.243 60.227 59.018 -0.057 0.000 2.130 81 C CB -2.583 25.128 27.740 -0.048 0.000 1.363 81 C HN 0.988 nan 8.230 nan 0.000 0.642 82 M N 2.091 121.651 119.600 -0.068 0.000 2.336 82 M HA 0.546 5.024 4.480 -0.003 0.000 0.342 82 M C 0.033 176.267 176.300 -0.110 0.000 1.128 82 M CA -0.086 55.172 55.300 -0.070 0.000 1.016 82 M CB 0.967 33.532 32.600 -0.058 0.000 1.665 82 M HN 0.540 nan 8.290 nan 0.000 0.445 83 E N 1.964 122.074 120.200 -0.149 0.000 2.212 83 E HA 0.311 4.660 4.350 -0.003 0.000 0.270 83 E C -0.639 175.810 176.600 -0.250 0.000 0.956 83 E CA -0.347 55.865 56.400 -0.313 0.000 0.825 83 E CB 1.080 30.491 29.700 -0.482 0.000 1.167 83 E HN 1.046 nan 8.360 nan 0.000 0.400 84 H N -0.562 118.490 119.070 -0.031 0.000 3.882 84 H HA -0.157 4.397 4.556 -0.003 0.000 0.165 84 H C -0.150 175.163 175.328 -0.026 0.000 0.896 84 H CA 0.701 56.735 56.048 -0.024 0.000 1.243 84 H CB -0.554 29.196 29.762 -0.020 0.000 0.958 84 H HN 0.281 nan 8.280 nan 0.000 0.400 85 I N 2.160 122.758 120.570 0.047 0.000 2.328 85 I HA 0.068 4.237 4.170 -0.003 0.000 0.287 85 I C 1.510 177.622 176.117 -0.008 0.000 1.012 85 I CA 0.065 61.370 61.300 0.009 0.000 1.195 85 I CB 1.333 39.286 38.000 -0.080 0.000 1.350 85 I HN 0.196 nan 8.210 nan 0.000 0.464 86 K N 5.319 125.727 120.400 0.014 0.000 2.209 86 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 86 K C 0.437 177.051 176.600 0.024 0.000 1.048 86 K CA 1.238 57.535 56.287 0.017 0.000 0.940 86 K CB 0.290 32.775 32.500 -0.025 0.000 0.729 86 K HN 0.522 nan 8.250 nan 0.000 0.451 87 N N 1.379 120.095 118.700 0.026 0.000 2.990 87 N HA 0.103 4.841 4.740 -0.003 0.000 0.288 87 N C -2.301 173.181 175.510 -0.046 0.000 1.624 87 N CA -1.067 52.004 53.050 0.034 0.000 0.961 87 N CB 1.554 40.116 38.487 0.125 0.000 1.259 87 N HN 0.188 nan 8.380 nan 0.000 0.489 88 P HA -0.150 nan 4.420 nan 0.000 0.217 88 P C 1.603 178.866 177.300 -0.062 0.000 1.148 88 P CA 0.585 63.628 63.100 -0.095 0.000 0.828 88 P CB 0.640 32.303 31.700 -0.062 0.000 0.783 89 I N 0.375 120.937 120.570 -0.012 0.000 2.286 89 I HA -0.183 3.985 4.170 -0.003 0.000 0.248 89 I C 2.069 178.207 176.117 0.035 0.000 1.115 89 I CA 1.593 62.903 61.300 0.017 0.000 1.392 89 I CB -0.754 37.268 38.000 0.037 0.000 1.065 89 I HN -0.160 nan 8.210 nan 0.000 0.418 90 S N -0.624 115.112 115.700 0.059 0.000 2.406 90 S HA -0.074 4.395 4.470 -0.003 0.000 0.228 90 S C 2.043 176.699 174.600 0.094 0.000 1.020 90 S CA 1.229 59.522 58.200 0.155 0.000 0.965 90 S CB -0.306 63.092 63.200 0.330 0.000 0.798 90 S HN 0.347 nan 8.310 nan 0.000 0.488 91 V N 2.100 121.874 119.914 -0.232 0.000 2.427 91 V HA -0.127 3.992 4.120 -0.003 0.000 0.248 91 V C 2.671 178.779 176.094 0.024 0.000 1.051 91 V CA 1.541 63.635 62.300 -0.342 0.000 1.048 91 V CB -1.236 30.283 31.823 -0.507 0.000 0.666 91 V HN 0.524 nan 8.190 nan 0.000 0.456 92 A N 0.199 123.025 122.820 0.009 0.000 1.902 92 A HA -0.257 4.062 4.320 -0.003 0.000 0.217 92 A C 2.420 180.052 177.584 0.081 0.000 1.181 92 A CA 2.071 54.135 52.037 0.044 0.000 0.623 92 A CB -0.575 18.436 19.000 0.019 0.000 0.818 92 A HN 0.470 nan 8.150 nan 0.000 0.443 93 R N -0.451 120.104 120.500 0.091 0.000 2.081 93 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 93 R C 2.264 178.654 176.300 0.150 0.000 1.131 93 R CA 1.432 57.595 56.100 0.105 0.000 0.960 93 R CB -0.374 29.990 30.300 0.107 0.000 0.856 93 R HN 0.456 nan 8.270 nan 0.000 0.436 94 A N 0.094 123.050 122.820 0.227 0.000 1.930 94 A HA -0.076 4.243 4.320 -0.003 0.000 0.217 94 A C 2.224 180.044 177.584 0.395 0.000 1.175 94 A CA 1.319 53.557 52.037 0.334 0.000 0.627 94 A CB -0.398 18.841 19.000 0.399 0.000 0.815 94 A HN 0.220 nan 8.150 nan 0.000 0.443 95 V N -0.099 119.989 119.914 0.291 0.000 2.287 95 V HA -0.355 3.763 4.120 -0.003 0.000 0.248 95 V C 2.586 178.680 176.094 0.000 0.000 1.053 95 V CA 2.459 64.753 62.300 -0.011 0.000 1.027 95 V CB -0.690 31.106 31.823 -0.045 0.000 0.646 95 V HN 0.753 nan 8.190 nan 0.000 0.447 96 M N -0.122 119.509 119.600 0.052 0.000 2.067 96 M HA -0.228 4.251 4.480 -0.003 0.000 0.260 96 M C 2.141 178.470 176.300 0.047 0.000 1.069 96 M CA 2.160 57.485 55.300 0.042 0.000 1.117 96 M CB -0.179 32.451 32.600 0.049 0.000 1.334 96 M HN 0.366 nan 8.290 nan 0.000 0.407 97 E N -0.655 119.592 120.200 0.078 0.000 2.230 97 E HA -0.105 4.244 4.350 -0.003 0.000 0.192 97 E C 1.286 177.934 176.600 0.079 0.000 0.987 97 E CA 0.684 57.127 56.400 0.073 0.000 0.841 97 E CB 0.261 30.010 29.700 0.081 0.000 0.783 97 E HN 0.332 nan 8.360 nan 0.000 0.481 98 K N 0.073 120.546 120.400 0.121 0.000 2.373 98 K HA 0.072 4.391 4.320 -0.003 0.000 0.200 98 K C 0.233 176.873 176.600 0.066 0.000 1.054 98 K CA 0.297 56.671 56.287 0.145 0.000 1.065 98 K CB 1.315 34.000 32.500 0.309 0.000 0.886 98 K HN 0.115 nan 8.250 nan 0.000 0.546 99 T N -2.823 111.702 114.554 -0.048 0.000 2.926 99 T HA 0.402 4.751 4.350 -0.003 0.000 0.289 99 T C -2.197 172.387 174.700 -0.194 0.000 1.054 99 T CA -1.716 60.279 62.100 -0.174 0.000 1.015 99 T CB 1.728 70.384 68.868 -0.352 0.000 1.167 99 T HN -0.210 nan 8.240 nan 0.000 0.526 100 P HA 0.188 nan 4.420 nan 0.000 0.249 100 P C -0.241 176.881 177.300 -0.297 0.000 1.241 100 P CA 0.185 63.101 63.100 -0.306 0.000 0.781 100 P CB -0.215 31.287 31.700 -0.330 0.000 1.088 101 H N -2.283 116.734 119.070 -0.088 0.000 2.713 101 H HA 0.422 4.976 4.556 -0.003 0.000 0.340 101 H C 0.561 175.839 175.328 -0.084 0.000 1.271 101 H CA -1.202 54.792 56.048 -0.089 0.000 1.306 101 H CB 2.357 32.046 29.762 -0.121 0.000 1.839 101 H HN -0.389 nan 8.280 nan 0.000 0.627 102 V N -0.051 119.915 119.914 0.087 0.000 3.539 102 V HA 0.191 4.310 4.120 -0.003 0.000 0.262 102 V C -0.340 175.754 176.094 -0.001 0.000 1.381 102 V CA 0.432 62.748 62.300 0.028 0.000 1.060 102 V CB 0.649 32.493 31.823 0.036 0.000 0.842 102 V HN 0.605 nan 8.190 nan 0.000 0.445 103 M N 0.761 120.349 119.600 -0.019 0.000 2.277 103 M HA 0.526 5.004 4.480 -0.003 0.000 0.282 103 M C -2.522 173.741 176.300 -0.062 0.000 1.074 103 M CA -0.337 54.941 55.300 -0.036 0.000 0.954 103 M CB 2.068 34.649 32.600 -0.031 0.000 1.672 103 M HN -0.006 nan 8.290 nan 0.000 0.471 104 L N 5.691 126.880 121.223 -0.056 0.000 2.365 104 L HA 0.876 5.214 4.340 -0.003 0.000 0.273 104 L C -0.652 176.199 176.870 -0.032 0.000 1.000 104 L CA -1.078 53.729 54.840 -0.055 0.000 0.819 104 L CB 2.076 44.097 42.059 -0.063 0.000 1.284 104 L HN 0.627 nan 8.230 nan 0.000 0.418 105 V N -0.640 119.257 119.914 -0.029 0.000 3.001 105 V HA 1.018 5.137 4.120 -0.003 0.000 0.314 105 V C 0.448 176.533 176.094 -0.016 0.000 1.099 105 V CA 0.236 62.522 62.300 -0.024 0.000 0.989 105 V CB 1.201 33.007 31.823 -0.029 0.000 1.040 105 V HN 0.987 nan 8.190 nan 0.000 0.434 106 G N 2.166 110.955 108.800 -0.019 0.000 2.566 106 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.280 106 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.280 106 G C 0.326 175.226 174.900 0.000 0.000 1.225 106 G CA 0.908 45.999 45.100 -0.015 0.000 0.966 106 G HN 1.005 nan 8.290 nan 0.000 0.560 107 D N 0.620 121.025 120.400 0.008 0.000 2.133 107 D HA -0.110 4.529 4.640 -0.003 0.000 0.192 107 D C 2.586 178.909 176.300 0.039 0.000 1.001 107 D CA 2.530 56.545 54.000 0.025 0.000 0.844 107 D CB -1.127 39.688 40.800 0.024 0.000 0.944 107 D HN 0.828 nan 8.370 nan 0.000 0.447 108 G N 0.565 109.385 108.800 0.034 0.000 2.475 108 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.220 108 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.220 108 G C 1.688 176.639 174.900 0.084 0.000 1.125 108 G CA 1.403 46.534 45.100 0.052 0.000 0.755 108 G HN 0.436 nan 8.290 nan 0.000 0.565 109 A N 0.364 123.221 122.820 0.061 0.000 1.873 109 A HA 0.133 4.452 4.320 -0.003 0.000 0.215 109 A C 2.339 179.980 177.584 0.094 0.000 1.186 109 A CA 1.610 53.697 52.037 0.083 0.000 0.616 109 A CB -0.437 18.578 19.000 0.026 0.000 0.823 109 A HN 0.470 nan 8.150 nan 0.000 0.442 110 L N 0.243 121.498 121.223 0.054 0.000 2.017 110 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 110 L C 2.160 179.070 176.870 0.067 0.000 1.073 110 L CA 2.560 57.428 54.840 0.046 0.000 0.745 110 L CB -0.786 41.307 42.059 0.058 0.000 0.894 110 L HN 0.533 nan 8.230 nan 0.000 0.432 111 E N -0.982 119.269 120.200 0.085 0.000 2.086 111 E HA -0.309 4.040 4.350 -0.003 0.000 0.200 111 E C 2.054 178.733 176.600 0.132 0.000 1.012 111 E CA 1.910 58.366 56.400 0.094 0.000 0.812 111 E CB -0.472 29.285 29.700 0.095 0.000 0.743 111 E HN 0.549 nan 8.360 nan 0.000 0.453 112 F N 1.366 121.332 119.950 0.026 0.000 2.102 112 F HA -0.174 4.352 4.527 -0.003 0.000 0.298 112 F C 2.227 178.065 175.800 0.062 0.000 1.105 112 F CA 1.415 59.438 58.000 0.038 0.000 1.239 112 F CB -0.690 38.325 39.000 0.024 0.000 0.991 112 F HN -0.039 nan 8.300 nan 0.000 0.474 113 A N 0.950 123.703 122.820 -0.112 0.000 1.892 113 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 113 A C 2.369 179.985 177.584 0.053 0.000 1.188 113 A CA 2.199 54.125 52.037 -0.185 0.000 0.631 113 A CB -1.377 17.493 19.000 -0.218 0.000 0.822 113 A HN 0.517 nan 8.150 nan 0.000 0.447 114 L N 0.374 121.616 121.223 0.031 0.000 2.083 114 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 114 L C 2.911 179.778 176.870 -0.005 0.000 1.083 114 L CA 1.583 56.447 54.840 0.040 0.000 0.752 114 L CB -0.561 41.516 42.059 0.030 0.000 0.899 114 L HN 0.631 nan 8.230 nan 0.000 0.433 115 S N -1.319 114.355 115.700 -0.043 0.000 2.474 115 S HA -0.126 4.342 4.470 -0.003 0.000 0.235 115 S C 1.708 176.240 174.600 -0.113 0.000 0.997 115 S CA 0.510 58.678 58.200 -0.052 0.000 0.949 115 S CB -0.109 63.091 63.200 -0.000 0.000 0.766 115 S HN 0.400 nan 8.310 nan 0.000 0.517 116 Q N 0.482 120.173 119.800 -0.181 0.000 2.319 116 Q HA 0.308 4.646 4.340 -0.003 0.000 0.202 116 Q C 1.359 177.253 176.000 -0.176 0.000 0.896 116 Q CA 0.641 56.340 55.803 -0.173 0.000 0.942 116 Q CB 0.364 28.970 28.738 -0.219 0.000 1.083 116 Q HN 0.794 nan 8.270 nan 0.000 0.510 117 G N 0.436 109.164 108.800 -0.120 0.000 2.179 117 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.220 117 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.220 117 G C -0.136 174.627 174.900 -0.228 0.000 0.990 117 G CA -0.467 44.521 45.100 -0.187 0.000 0.646 117 G HN 0.249 nan 8.290 nan 0.000 0.517 118 F N 1.542 121.430 119.950 -0.103 0.000 2.429 118 F HA 0.570 5.096 4.527 -0.003 0.000 0.348 118 F C 0.908 176.671 175.800 -0.063 0.000 1.109 118 F CA 0.312 58.266 58.000 -0.077 0.000 1.232 118 F CB 1.056 40.010 39.000 -0.077 0.000 1.157 118 F HN 0.276 nan 8.300 nan 0.000 0.564 119 K N 1.107 121.566 120.400 0.099 0.000 2.295 119 K HA 0.522 4.841 4.320 -0.003 0.000 0.239 119 K C -1.322 175.301 176.600 0.038 0.000 0.991 119 K CA -1.106 55.206 56.287 0.042 0.000 0.845 119 K CB 0.960 33.456 32.500 -0.006 0.000 1.197 119 K HN 0.320 nan 8.250 nan 0.000 0.441 120 K N 1.472 121.872 120.400 0.000 0.000 2.368 120 K HA 0.140 4.459 4.320 -0.003 0.000 0.282 120 K C -0.330 176.249 176.600 -0.035 0.000 1.035 120 K CA -0.222 56.053 56.287 -0.020 0.000 0.973 120 K CB 0.493 32.910 32.500 -0.138 0.000 0.957 120 K HN 0.535 nan 8.250 nan 0.000 0.474 121 E N 1.519 121.722 120.200 0.004 0.000 2.355 121 E HA 0.162 4.511 4.350 -0.003 0.000 0.261 121 E C -0.900 175.734 176.600 0.057 0.000 0.943 121 E CA -1.029 55.359 56.400 -0.020 0.000 0.806 121 E CB 1.420 31.072 29.700 -0.080 0.000 1.286 121 E HN 0.404 nan 8.360 nan 0.000 0.424 122 N N 0.966 119.693 118.700 0.044 0.000 2.426 122 N HA 0.172 4.910 4.740 -0.003 0.000 0.257 122 N C 0.057 175.668 175.510 0.167 0.000 1.002 122 N CA -0.044 53.081 53.050 0.125 0.000 0.942 122 N CB 0.425 38.971 38.487 0.098 0.000 1.112 122 N HN 0.383 nan 8.380 nan 0.000 0.499 123 L N 1.960 123.290 121.223 0.179 0.000 2.585 123 L HA 0.266 4.604 4.340 -0.003 0.000 0.226 123 L C 0.341 177.310 176.870 0.164 0.000 1.113 123 L CA -0.162 54.821 54.840 0.237 0.000 0.876 123 L CB -0.071 42.052 42.059 0.108 0.000 1.072 123 L HN 0.431 nan 8.230 nan 0.000 0.468 124 L N 1.865 123.144 121.223 0.094 0.000 2.268 124 L HA 0.257 4.595 4.340 -0.003 0.000 0.289 124 L C 0.757 177.650 176.870 0.039 0.000 1.064 124 L CA -0.098 54.752 54.840 0.017 0.000 0.824 124 L CB 0.723 42.771 42.059 -0.018 0.000 1.202 124 L HN 0.071 nan 8.230 nan 0.000 0.433 125 T N 1.743 116.276 114.554 -0.034 0.000 2.813 125 T HA 0.392 4.741 4.350 -0.003 0.000 0.297 125 T C 1.440 176.140 174.700 -0.000 0.000 1.036 125 T CA -0.118 61.951 62.100 -0.051 0.000 1.044 125 T CB 0.957 69.712 68.868 -0.189 0.000 0.993 125 T HN 0.701 nan 8.240 nan 0.000 0.535 126 A N 0.166 122.994 122.820 0.013 0.000 1.908 126 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 126 A C 2.322 179.921 177.584 0.026 0.000 1.181 126 A CA 1.924 53.980 52.037 0.032 0.000 0.627 126 A CB -1.109 17.908 19.000 0.027 0.000 0.818 126 A HN 1.042 nan 8.150 nan 0.000 0.445 127 E N -0.204 119.993 120.200 -0.005 0.000 2.038 127 E HA -0.167 4.181 4.350 -0.003 0.000 0.195 127 E C 2.159 178.766 176.600 0.013 0.000 1.000 127 E CA 1.509 57.905 56.400 -0.007 0.000 0.803 127 E CB -0.124 29.552 29.700 -0.041 0.000 0.750 127 E HN 0.548 nan 8.360 nan 0.000 0.448 128 S N 0.288 115.986 115.700 -0.005 0.000 2.402 128 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 128 S C 1.759 176.428 174.600 0.115 0.000 1.021 128 S CA 0.953 59.165 58.200 0.019 0.000 0.974 128 S CB -0.148 63.026 63.200 -0.043 0.000 0.800 128 S HN 0.323 nan 8.310 nan 0.000 0.484 129 E N 1.047 121.327 120.200 0.133 0.000 2.072 129 E HA -0.189 4.160 4.350 -0.003 0.000 0.191 129 E C 2.002 178.751 176.600 0.249 0.000 0.985 129 E CA 1.004 57.564 56.400 0.267 0.000 0.801 129 E CB -0.009 29.815 29.700 0.207 0.000 0.750 129 E HN 0.201 nan 8.360 nan 0.000 0.452 130 K N 1.242 121.722 120.400 0.134 0.000 2.009 130 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 130 K C 1.840 178.493 176.600 0.089 0.000 1.049 130 K CA 2.069 58.406 56.287 0.083 0.000 0.929 130 K CB -0.120 32.410 32.500 0.051 0.000 0.714 130 K HN 0.120 nan 8.250 nan 0.000 0.440 131 E N -1.132 119.132 120.200 0.106 0.000 2.110 131 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 131 E C 1.742 178.461 176.600 0.199 0.000 0.988 131 E CA 1.170 57.640 56.400 0.117 0.000 0.804 131 E CB -0.321 29.430 29.700 0.085 0.000 0.745 131 E HN 0.493 nan 8.360 nan 0.000 0.458 132 W N 2.228 123.564 121.300 0.060 0.000 2.358 132 W HA -0.162 4.496 4.660 -0.003 0.000 0.303 132 W C 1.491 178.126 176.519 0.194 0.000 1.208 132 W CA 1.339 58.753 57.345 0.114 0.000 1.274 132 W CB -0.034 29.454 29.460 0.046 0.000 1.138 132 W HN -0.191 nan 8.180 nan 0.000 0.515 133 K N 0.076 120.382 120.400 -0.157 0.000 2.439 133 K HA -0.110 4.209 4.320 -0.003 0.000 0.197 133 K C 1.721 178.229 176.600 -0.152 0.000 1.041 133 K CA 1.345 57.434 56.287 -0.330 0.000 0.970 133 K CB -0.076 32.298 32.500 -0.211 0.000 0.773 133 K HN 0.322 nan 8.250 nan 0.000 0.479 134 E N -0.434 119.752 120.200 -0.023 0.000 2.102 134 E HA -0.143 4.205 4.350 -0.003 0.000 0.190 134 E C 1.518 178.129 176.600 0.019 0.000 0.971 134 E CA 0.506 56.905 56.400 -0.002 0.000 0.821 134 E CB -0.065 29.660 29.700 0.041 0.000 0.777 134 E HN 0.341 nan 8.360 nan 0.000 0.460 135 W N 1.754 123.006 121.300 -0.080 0.000 2.342 135 W HA -0.165 4.493 4.660 -0.003 0.000 0.297 135 W C 1.522 177.979 176.519 -0.103 0.000 1.213 135 W CA 1.324 58.637 57.345 -0.054 0.000 1.251 135 W CB -0.114 29.357 29.460 0.019 0.000 1.136 135 W HN -0.022 nan 8.180 nan 0.000 0.526 136 L N 0.589 121.705 121.223 -0.177 0.000 2.191 136 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 136 L C 2.363 179.020 176.870 -0.354 0.000 1.103 136 L CA 1.463 56.080 54.840 -0.373 0.000 0.769 136 L CB -0.688 41.133 42.059 -0.398 0.000 0.908 136 L HN 0.013 nan 8.230 nan 0.000 0.438 137 K N -0.807 119.434 120.400 -0.265 0.000 2.067 137 K HA 0.021 4.339 4.320 -0.003 0.000 0.203 137 K C 1.088 177.550 176.600 -0.230 0.000 1.048 137 K CA 0.730 56.893 56.287 -0.206 0.000 0.954 137 K CB -0.234 32.182 32.500 -0.140 0.000 0.737 137 K HN 0.230 nan 8.250 nan 0.000 0.444 138 T N 0.000 114.406 114.554 -0.247 0.000 3.816 138 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 138 T CA 0.000 61.956 62.100 -0.240 0.000 1.349 138 T CB 0.000 68.766 68.868 -0.170 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658