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 1epa_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKDFDISKFL GFWYEIAFAS KMGTPGLAHK EEKMGAMVVE LKENLLALTT DATA SEQUENCE TYYSEDHcVL EKVTATEGDG PAKFQVTRLS GKKEVVVEAT DYLTYAIIDI DATA SEQUENCE TSLVAGAVHR TMKLYSRSLD DNGEALYNFR KITSDHGFSE TDLYILKHDL DATA SEQUENCE TcVKVLQSAA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.165 176.094 0.118 0.000 1.182 3 V CA 0.000 62.346 62.300 0.076 0.000 1.235 3 V CB 0.000 31.870 31.823 0.079 0.000 1.184 4 K N 1.977 122.464 120.400 0.146 0.000 1.973 4 K HA 0.001 4.321 4.320 -0.000 0.000 0.212 4 K C -0.263 176.428 176.600 0.152 0.000 1.047 4 K CA 1.584 57.944 56.287 0.121 0.000 0.937 4 K CB -0.121 32.437 32.500 0.097 0.000 0.721 4 K HN 0.696 nan 8.250 nan 0.000 0.440 5 D N 0.352 120.864 120.400 0.186 0.000 2.412 5 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 5 D C -1.432 175.034 176.300 0.277 0.000 1.093 5 D CA -0.214 53.880 54.000 0.156 0.000 0.850 5 D CB 0.376 41.208 40.800 0.054 0.000 1.046 5 D HN 0.022 nan 8.370 nan 0.000 0.507 6 F N 2.123 122.159 119.950 0.143 0.000 2.520 6 F HA 0.427 4.958 4.527 0.006 0.000 0.322 6 F C -1.156 174.770 175.800 0.211 0.000 1.103 6 F CA -0.978 57.171 58.000 0.248 0.000 0.926 6 F CB 1.728 40.816 39.000 0.147 0.000 1.154 6 F HN 0.021 nan 8.300 nan 0.000 0.453 7 D N 5.664 126.015 120.400 -0.082 0.000 2.620 7 D HA 0.173 4.813 4.640 -0.000 0.000 0.252 7 D C 0.217 176.446 176.300 -0.118 0.000 1.207 7 D CA -0.386 53.603 54.000 -0.018 0.000 0.884 7 D CB 1.336 42.143 40.800 0.010 0.000 1.262 7 D HN 0.507 nan 8.370 nan 0.000 0.552 8 I N 2.853 123.441 120.570 0.031 0.000 2.916 8 I HA -0.127 4.043 4.170 -0.000 0.000 0.267 8 I C 1.578 177.784 176.117 0.149 0.000 1.263 8 I CA 1.102 62.488 61.300 0.143 0.000 1.471 8 I CB -0.274 37.886 38.000 0.267 0.000 1.089 8 I HN 0.385 nan 8.210 nan 0.000 0.468 9 S N 0.277 116.021 115.700 0.073 0.000 2.399 9 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 9 S C 1.912 176.495 174.600 -0.028 0.000 1.022 9 S CA 0.821 59.038 58.200 0.030 0.000 0.983 9 S CB -0.290 62.917 63.200 0.012 0.000 0.803 9 S HN 0.384 nan 8.310 nan 0.000 0.480 10 K N 0.647 120.997 120.400 -0.083 0.000 2.280 10 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 10 K C 0.661 176.936 176.600 -0.543 0.000 1.047 10 K CA 0.927 57.022 56.287 -0.319 0.000 0.942 10 K CB -0.278 31.971 32.500 -0.417 0.000 0.739 10 K HN 0.480 nan 8.250 nan 0.000 0.457 11 F N -0.039 119.977 119.950 0.110 0.000 2.682 11 F HA 0.152 4.682 4.527 0.005 0.000 0.308 11 F C 0.389 176.411 175.800 0.370 0.000 1.093 11 F CA -0.790 57.425 58.000 0.357 0.000 1.244 11 F CB 0.121 39.210 39.000 0.147 0.000 1.052 11 F HN -0.229 nan 8.300 nan 0.000 0.573 12 L N 0.769 122.131 121.223 0.231 0.000 2.506 12 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 12 L C 0.893 177.826 176.870 0.106 0.000 1.228 12 L CA 0.592 55.524 54.840 0.153 0.000 0.850 12 L CB -0.528 41.568 42.059 0.061 0.000 1.110 12 L HN 0.394 nan 8.230 nan 0.000 0.496 13 G N 1.987 110.838 108.800 0.086 0.000 2.409 13 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.421 13 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.421 13 G C -1.015 173.876 174.900 -0.015 0.000 1.259 13 G CA -0.732 44.369 45.100 0.001 0.000 1.011 13 G HN 0.443 nan 8.290 nan 0.000 0.497 14 F N 0.376 120.178 119.950 -0.247 0.000 2.427 14 F HA 0.695 5.224 4.527 0.003 0.000 0.352 14 F C 0.047 175.558 175.800 -0.482 0.000 1.100 14 F CA 0.093 57.929 58.000 -0.274 0.000 1.191 14 F CB 0.705 39.549 39.000 -0.260 0.000 1.128 14 F HN 0.487 nan 8.300 nan 0.000 0.533 15 W N 4.913 125.897 121.300 -0.526 0.000 2.936 15 W HA 0.474 5.137 4.660 0.005 0.000 0.338 15 W C -1.606 174.662 176.519 -0.418 0.000 1.121 15 W CA -0.700 56.495 57.345 -0.249 0.000 1.209 15 W CB 1.120 30.478 29.460 -0.171 0.000 1.420 15 W HN 0.251 nan 8.180 nan 0.000 0.516 16 Y N 0.918 121.461 120.300 0.405 0.000 2.361 16 Y HA 0.284 4.834 4.550 0.001 0.000 0.332 16 Y C 0.330 176.388 175.900 0.263 0.000 1.101 16 Y CA -1.168 57.100 58.100 0.280 0.000 1.137 16 Y CB 1.400 39.984 38.460 0.206 0.000 1.207 16 Y HN 0.301 nan 8.280 nan 0.000 0.463 17 E N 3.704 124.028 120.200 0.206 0.000 2.081 17 E HA 0.190 4.540 4.350 -0.000 0.000 0.281 17 E C 0.034 176.590 176.600 -0.074 0.000 0.986 17 E CA -0.176 56.122 56.400 -0.170 0.000 0.796 17 E CB 0.502 30.027 29.700 -0.292 0.000 1.085 17 E HN 0.687 nan 8.360 nan 0.000 0.398 18 I N 2.697 123.202 120.570 -0.109 0.000 2.703 18 I HA 0.143 4.313 4.170 -0.000 0.000 0.259 18 I C 0.891 176.939 176.117 -0.114 0.000 1.151 18 I CA 0.730 61.982 61.300 -0.079 0.000 1.470 18 I CB -0.555 37.409 38.000 -0.059 0.000 1.112 18 I HN 0.472 nan 8.210 nan 0.000 0.437 19 A N 0.483 123.175 122.820 -0.214 0.000 2.601 19 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 19 A C -1.450 176.084 177.584 -0.083 0.000 1.075 19 A CA -0.468 51.475 52.037 -0.157 0.000 0.671 19 A CB 1.258 20.104 19.000 -0.257 0.000 1.277 19 A HN 0.120 nan 8.150 nan 0.000 0.417 20 F N -1.431 118.524 119.950 0.007 0.000 2.645 20 F HA 0.920 5.448 4.527 0.002 0.000 0.310 20 F C -0.344 175.555 175.800 0.165 0.000 1.102 20 F CA -0.816 57.226 58.000 0.069 0.000 0.952 20 F CB 1.544 40.518 39.000 -0.044 0.000 1.326 20 F HN 1.136 nan 8.300 nan 0.000 0.456 21 A N 1.875 124.740 122.820 0.074 0.000 2.330 21 A HA 0.849 5.169 4.320 -0.000 0.000 0.313 21 A C -0.746 176.690 177.584 -0.247 0.000 1.124 21 A CA 0.023 51.845 52.037 -0.359 0.000 0.774 21 A CB 0.965 19.355 19.000 -1.016 0.000 1.198 21 A HN 1.735 nan 8.150 nan 0.000 0.465 22 S N 2.266 118.050 115.700 0.141 0.000 2.565 22 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 22 S C -0.947 173.943 174.600 0.484 0.000 1.153 22 S CA -0.926 57.520 58.200 0.409 0.000 0.835 22 S CB 1.286 64.713 63.200 0.379 0.000 1.122 22 S HN 0.550 nan 8.310 nan 0.000 0.462 23 K N 0.281 120.947 120.400 0.444 0.000 0.000 23 K HA 0.905 5.225 4.320 -0.000 0.000 0.000 23 K C 0.638 177.364 176.600 0.210 0.000 0.000 23 K CA 0.008 56.459 56.287 0.274 0.000 0.000 23 K CB 0.731 33.335 32.500 0.174 0.000 0.000 23 K HN 1.426 nan 8.250 nan 0.000 0.000 24 M N -1.886 nan 119.600 nan 0.000 0.000 24 M HA 0.529 5.009 4.480 -0.000 0.000 0.000 24 M C -0.565 nan 176.300 nan 0.000 0.000 24 M CA -0.214 55.157 55.300 0.118 0.000 0.000 24 M CB 1.165 nan 32.600 nan 0.000 0.000 24 M HN 0.766 nan 8.290 nan 0.000 0.000 25 G N -1.937 nan 108.800 nan 0.000 0.000 25 G HA2 1.113 5.072 3.960 -0.000 0.000 0.000 25 G HA3 1.113 5.072 3.960 -0.000 0.000 0.000 25 G C -0.403 nan 174.900 nan 0.000 0.000 25 G CA 1.194 46.282 45.100 -0.021 0.000 0.000 25 G HN 3.285 nan 8.290 nan 0.000 0.000 26 T N -2.645 nan 114.554 nan 0.000 0.000 26 T HA 1.134 5.484 4.350 -0.000 0.000 0.000 26 T C -1.734 nan 174.700 nan 0.000 0.000 26 T CA 0.739 62.840 62.100 0.003 0.000 0.000 26 T CB 0.633 nan 68.868 nan 0.000 0.000 26 T HN 2.695 nan 8.240 nan 0.000 0.000 27 P HA 1.055 5.474 4.420 -0.000 0.000 0.000 27 P C -0.742 nan 177.300 nan 0.000 0.000 27 P CA 0.403 63.508 63.100 0.009 0.000 0.000 27 P CB 0.758 nan 31.700 nan 0.000 0.000 28 G N -2.910 nan 108.800 nan 0.000 0.000 28 G HA2 0.971 4.931 3.960 -0.000 0.000 0.000 28 G HA3 0.971 4.931 3.960 -0.000 0.000 0.000 28 G C -0.758 nan 174.900 nan 0.000 0.000 28 G CA 0.878 45.857 45.100 -0.201 0.000 0.000 28 G HN 2.352 nan 8.290 nan 0.000 0.000 29 L N -2.722 nan 121.223 nan 0.000 0.000 29 L HA 1.113 5.453 4.340 -0.000 0.000 0.000 29 L C -0.004 nan 176.870 nan 0.000 0.000 29 L CA 0.184 55.054 54.840 0.049 0.000 0.000 29 L CB 0.505 nan 42.059 nan 0.000 0.000 29 L HN 2.959 nan 8.230 nan 0.000 0.000 30 A N -2.225 nan 122.820 nan 0.000 0.000 30 A HA 1.306 5.626 4.320 -0.000 0.000 0.000 30 A C -0.287 nan 177.584 nan 0.000 0.000 30 A CA 1.227 53.452 52.037 0.313 0.000 0.000 30 A CB -0.213 18.916 19.000 0.215 0.000 0.000 30 A HN 3.752 nan 8.150 nan 0.000 0.000 31 H N -2.605 nan 119.070 nan 0.000 0.000 31 H HA 1.115 5.670 4.556 -0.000 0.000 0.000 31 H C -0.414 nan 175.328 nan 0.000 0.000 31 H CA 0.749 56.874 56.048 0.128 0.000 0.000 31 H CB -0.446 nan 29.762 nan 0.000 0.000 31 H HN 2.749 nan 8.280 nan 0.000 0.000 32 K N -0.258 nan 120.400 nan 0.000 0.000 32 K HA 0.740 5.060 4.320 -0.000 0.000 0.000 32 K C -1.495 nan 176.600 nan 0.000 0.000 32 K CA 0.121 56.462 56.287 0.090 0.000 0.000 32 K CB 0.896 nan 32.500 nan 0.000 0.000 32 K HN 1.492 nan 8.250 nan 0.000 0.000 33 E N 0.408 120.621 120.200 0.021 0.000 0.000 33 E HA 0.239 4.589 4.350 -0.000 0.000 0.000 33 E C -1.384 175.181 176.600 -0.059 0.000 0.000 33 E CA -0.662 55.728 56.400 -0.015 0.000 0.000 33 E CB 1.578 31.249 29.700 -0.048 0.000 0.000 33 E HN 0.602 nan 8.360 nan 0.000 0.000 34 E N 1.973 122.167 120.200 -0.009 0.000 2.369 34 E HA 0.400 4.749 4.350 -0.000 0.000 0.255 34 E C -0.494 176.040 176.600 -0.109 0.000 1.172 34 E CA -0.409 55.996 56.400 0.008 0.000 0.932 34 E CB 0.955 30.716 29.700 0.100 0.000 1.040 34 E HN 0.177 nan 8.360 nan 0.000 0.454 35 K N 1.030 121.367 120.400 -0.105 0.000 2.422 35 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 35 K C -0.420 176.189 176.600 0.016 0.000 0.933 35 K CA -0.745 55.476 56.287 -0.110 0.000 0.798 35 K CB 2.397 34.755 32.500 -0.237 0.000 1.238 35 K HN 0.414 nan 8.250 nan 0.000 0.428 36 M N 1.071 120.681 119.600 0.017 0.000 2.240 36 M HA 0.129 4.609 4.480 -0.000 0.000 0.317 36 M C 0.293 176.651 176.300 0.097 0.000 1.087 36 M CA 0.753 56.079 55.300 0.043 0.000 1.176 36 M CB 0.592 33.195 32.600 0.005 0.000 1.439 36 M HN 0.786 nan 8.290 nan 0.000 0.452 37 G N 1.351 110.215 108.800 0.106 0.000 2.509 37 G HA2 0.843 4.803 3.960 -0.000 0.000 0.328 37 G HA3 0.843 4.803 3.960 -0.000 0.000 0.328 37 G C -1.850 173.128 174.900 0.129 0.000 1.194 37 G CA -0.355 44.819 45.100 0.124 0.000 0.967 37 G HN 1.011 nan 8.290 nan 0.000 0.488 38 A N -0.177 122.701 122.820 0.098 0.000 2.610 38 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 38 A C -1.019 176.500 177.584 -0.109 0.000 1.086 38 A CA -0.576 51.428 52.037 -0.056 0.000 0.677 38 A CB 1.764 20.598 19.000 -0.278 0.000 1.278 38 A HN 0.959 nan 8.150 nan 0.000 0.414 39 M N 0.808 120.206 119.600 -0.337 0.000 2.550 39 M HA 0.676 5.156 4.480 -0.000 0.000 0.292 39 M C -2.040 173.970 176.300 -0.483 0.000 1.221 39 M CA -0.700 54.395 55.300 -0.342 0.000 0.873 39 M CB 2.269 34.592 32.600 -0.461 0.000 1.727 39 M HN 0.521 nan 8.290 nan 0.000 0.459 40 V N 3.546 123.288 119.914 -0.286 0.000 2.444 40 V HA 0.492 4.612 4.120 -0.000 0.000 0.294 40 V C -0.887 175.168 176.094 -0.066 0.000 1.022 40 V CA -0.718 61.490 62.300 -0.153 0.000 0.850 40 V CB 1.876 33.659 31.823 -0.067 0.000 0.992 40 V HN 0.648 nan 8.190 nan 0.000 0.426 41 V N 5.180 125.104 119.914 0.016 0.000 2.370 41 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 41 V C -0.040 176.068 176.094 0.022 0.000 1.023 41 V CA -0.459 61.844 62.300 0.005 0.000 0.857 41 V CB 1.384 33.252 31.823 0.076 0.000 0.985 41 V HN 0.923 nan 8.190 nan 0.000 0.443 42 E N 3.868 124.064 120.200 -0.007 0.000 2.312 42 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 42 E C -1.485 175.112 176.600 -0.006 0.000 0.894 42 E CA -1.005 55.397 56.400 0.004 0.000 0.773 42 E CB 2.779 32.480 29.700 0.001 0.000 1.241 42 E HN 0.287 nan 8.360 nan 0.000 0.432 43 L N 2.535 123.763 121.223 0.008 0.000 2.287 43 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 43 L C -0.905 175.971 176.870 0.010 0.000 1.022 43 L CA -0.340 54.506 54.840 0.010 0.000 0.814 43 L CB 0.879 42.953 42.059 0.026 0.000 1.217 43 L HN 0.421 nan 8.230 nan 0.000 0.420 44 K N 4.664 125.069 120.400 0.008 0.000 2.578 44 K HA 0.175 4.495 4.320 -0.000 0.000 0.250 44 K C -0.527 176.081 176.600 0.013 0.000 0.955 44 K CA -0.329 55.963 56.287 0.009 0.000 0.825 44 K CB 1.113 33.615 32.500 0.003 0.000 1.151 44 K HN 0.634 nan 8.250 nan 0.000 0.432 45 E N 3.262 123.472 120.200 0.016 0.000 2.131 45 E HA -0.310 4.040 4.350 -0.000 0.000 0.166 45 E C -0.333 176.281 176.600 0.024 0.000 1.514 45 E CA 0.500 56.911 56.400 0.018 0.000 0.646 45 E CB -0.587 29.122 29.700 0.015 0.000 1.051 45 E HN 0.716 nan 8.360 nan 0.000 0.315 46 N N -1.405 117.313 118.700 0.030 0.000 2.900 46 N HA -0.227 4.513 4.740 -0.000 0.000 0.240 46 N C -0.343 175.197 175.510 0.051 0.000 0.953 46 N CA 1.816 54.891 53.050 0.042 0.000 0.950 46 N CB -0.715 37.795 38.487 0.039 0.000 1.102 46 N HN 0.381 nan 8.380 nan 0.000 0.593 47 L N -0.456 120.790 121.223 0.038 0.000 2.271 47 L HA 0.641 4.981 4.340 -0.000 0.000 0.265 47 L C 0.187 177.061 176.870 0.007 0.000 1.013 47 L CA -1.114 53.749 54.840 0.038 0.000 0.820 47 L CB 0.976 43.053 42.059 0.029 0.000 1.352 47 L HN -0.078 nan 8.230 nan 0.000 0.443 48 L N 1.300 122.505 121.223 -0.030 0.000 2.272 48 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 48 L C -0.203 176.617 176.870 -0.084 0.000 1.032 48 L CA -0.054 54.723 54.840 -0.104 0.000 0.810 48 L CB 1.148 43.031 42.059 -0.294 0.000 1.205 48 L HN 0.629 nan 8.230 nan 0.000 0.422 49 A N 6.772 129.553 122.820 -0.064 0.000 2.260 49 A HA 0.717 5.036 4.320 -0.000 0.000 0.314 49 A C -1.042 176.503 177.584 -0.066 0.000 1.257 49 A CA -0.429 51.579 52.037 -0.048 0.000 0.871 49 A CB 0.137 19.122 19.000 -0.025 0.000 1.166 49 A HN 0.694 nan 8.150 nan 0.000 0.522 50 L N 2.839 124.019 121.223 -0.072 0.000 2.343 50 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 50 L C -0.257 176.573 176.870 -0.066 0.000 0.996 50 L CA -0.289 54.496 54.840 -0.091 0.000 0.831 50 L CB 2.152 44.138 42.059 -0.122 0.000 1.232 50 L HN 0.620 nan 8.230 nan 0.000 0.413 51 T N 1.069 115.585 114.554 -0.064 0.000 2.749 51 T HA 0.522 4.872 4.350 -0.000 0.000 0.287 51 T C 0.204 174.869 174.700 -0.059 0.000 0.970 51 T CA -0.558 61.515 62.100 -0.045 0.000 0.980 51 T CB 1.157 70.006 68.868 -0.031 0.000 0.924 51 T HN 0.644 nan 8.240 nan 0.000 0.456 52 T N -0.032 114.512 114.554 -0.016 0.000 2.912 52 T HA 0.774 5.124 4.350 -0.000 0.000 0.288 52 T C -0.308 174.424 174.700 0.053 0.000 1.030 52 T CA -0.871 61.242 62.100 0.023 0.000 1.020 52 T CB 2.086 71.007 68.868 0.089 0.000 1.056 52 T HN 0.448 nan 8.240 nan 0.000 0.480 53 T N 1.247 115.845 114.554 0.072 0.000 2.906 53 T HA 0.734 5.084 4.350 -0.000 0.000 0.295 53 T C -1.920 172.853 174.700 0.122 0.000 1.061 53 T CA -0.638 61.464 62.100 0.003 0.000 1.000 53 T CB 0.929 69.791 68.868 -0.010 0.000 1.103 53 T HN 0.886 nan 8.240 nan 0.000 0.486 54 Y N 0.910 121.182 120.300 -0.045 0.000 2.713 54 Y HA 0.670 5.220 4.550 0.000 0.000 0.335 54 Y C -2.082 173.804 175.900 -0.023 0.000 1.222 54 Y CA -1.735 56.343 58.100 -0.037 0.000 1.061 54 Y CB 0.557 38.951 38.460 -0.110 0.000 1.314 54 Y HN 0.601 nan 8.280 nan 0.000 0.453 55 Y N 1.548 121.824 120.300 -0.041 0.000 2.316 55 Y HA 0.609 5.160 4.550 0.000 0.000 0.331 55 Y C -0.198 175.664 175.900 -0.063 0.000 1.083 55 Y CA -0.140 57.891 58.100 -0.115 0.000 1.206 55 Y CB 1.442 39.890 38.460 -0.019 0.000 1.195 55 Y HN 0.711 nan 8.280 nan 0.000 0.497 56 S N 6.356 121.711 115.700 -0.575 0.000 2.733 56 S HA 0.219 4.689 4.470 -0.000 0.000 0.294 56 S C -1.588 172.774 174.600 -0.398 0.000 1.149 56 S CA -0.951 57.063 58.200 -0.309 0.000 1.034 56 S CB 0.194 63.264 63.200 -0.216 0.000 1.015 56 S HN 0.783 nan 8.310 nan 0.000 0.486 57 E N 3.366 123.414 120.200 -0.254 0.000 0.910 57 E HA -0.281 4.069 4.350 -0.000 0.000 0.355 57 E C -0.011 176.480 176.600 -0.181 0.000 0.593 57 E CA 1.444 57.747 56.400 -0.161 0.000 1.336 57 E CB -0.940 28.734 29.700 -0.043 0.000 0.397 57 E HN 0.872 nan 8.360 nan 0.000 0.365 58 D N 0.510 120.741 120.400 -0.282 0.000 2.653 58 D HA -0.221 4.419 4.640 -0.000 0.000 0.184 58 D C -0.160 176.058 176.300 -0.138 0.000 0.993 58 D CA 2.419 56.362 54.000 -0.095 0.000 1.027 58 D CB -0.583 40.217 40.800 0.001 0.000 1.089 58 D HN 0.959 nan 8.370 nan 0.000 0.447 59 H N -2.214 116.439 119.070 -0.695 0.000 3.017 59 H HA 0.549 5.104 4.556 -0.001 0.000 0.346 59 H C -0.710 174.425 175.328 -0.321 0.000 1.286 59 H CA -0.636 55.236 56.048 -0.294 0.000 1.120 59 H CB 0.294 29.958 29.762 -0.163 0.000 1.860 59 H HN 0.046 nan 8.280 nan 0.000 0.542 60 c N 1.742 120.258 118.600 -0.140 0.000 2.576 60 c HA 0.398 4.968 4.570 -0.000 0.000 0.401 60 c C 0.826 174.664 174.090 -0.420 0.000 1.314 60 c CA -0.585 55.614 56.329 -0.217 0.000 1.855 60 c CB -0.258 42.242 42.510 -0.017 0.000 2.537 60 c HN 0.424 nan 8.230 nan 0.000 0.578 61 V N 5.336 124.859 119.914 -0.653 0.000 2.481 61 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 61 V C -0.014 175.844 176.094 -0.394 0.000 1.042 61 V CA -0.265 61.673 62.300 -0.603 0.000 0.928 61 V CB 1.580 32.818 31.823 -0.975 0.000 0.986 61 V HN 0.716 nan 8.190 nan 0.000 0.462 62 L N 5.606 126.712 121.223 -0.194 0.000 2.295 62 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 62 L C 0.096 176.931 176.870 -0.059 0.000 1.018 62 L CA -0.093 54.687 54.840 -0.100 0.000 0.841 62 L CB 1.147 43.177 42.059 -0.047 0.000 1.218 62 L HN 0.666 nan 8.230 nan 0.000 0.424 63 E N 3.442 123.631 120.200 -0.019 0.000 2.227 63 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 63 E C -0.909 175.696 176.600 0.008 0.000 0.990 63 E CA -0.912 55.498 56.400 0.016 0.000 0.856 63 E CB 2.371 32.114 29.700 0.071 0.000 1.159 63 E HN 0.234 nan 8.360 nan 0.000 0.401 64 K N 1.710 122.113 120.400 0.005 0.000 2.578 64 K HA 0.426 4.746 4.320 -0.000 0.000 0.250 64 K C -1.723 174.875 176.600 -0.004 0.000 0.955 64 K CA -0.418 55.867 56.287 -0.004 0.000 0.825 64 K CB 1.766 34.264 32.500 -0.003 0.000 1.151 64 K HN 0.240 nan 8.250 nan 0.000 0.432 65 V N 2.147 122.053 119.914 -0.013 0.000 3.126 65 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 65 V C -1.140 174.942 176.094 -0.020 0.000 1.138 65 V CA -0.366 61.927 62.300 -0.012 0.000 1.034 65 V CB 2.728 34.545 31.823 -0.010 0.000 1.075 65 V HN 0.870 nan 8.190 nan 0.000 0.442 66 T N 2.469 117.015 114.554 -0.014 0.000 2.886 66 T HA 0.827 5.177 4.350 -0.000 0.000 0.292 66 T C -0.637 174.059 174.700 -0.006 0.000 1.012 66 T CA -0.172 61.918 62.100 -0.016 0.000 0.982 66 T CB 1.584 70.450 68.868 -0.003 0.000 1.018 66 T HN 1.046 nan 8.240 nan 0.000 0.451 67 A N 2.251 125.063 122.820 -0.012 0.000 2.356 67 A HA 0.926 5.246 4.320 -0.000 0.000 0.323 67 A C 0.034 177.672 177.584 0.089 0.000 1.119 67 A CA -0.851 51.204 52.037 0.029 0.000 0.790 67 A CB 1.052 20.038 19.000 -0.024 0.000 1.273 67 A HN 0.813 nan 8.150 nan 0.000 0.452 68 T N 0.450 115.093 114.554 0.147 0.000 2.912 68 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 68 T C -0.467 174.374 174.700 0.235 0.000 1.030 68 T CA -0.871 61.319 62.100 0.151 0.000 1.020 68 T CB 1.295 70.209 68.868 0.077 0.000 1.056 68 T HN 0.708 nan 8.240 nan 0.000 0.480 69 E N 0.477 120.787 120.200 0.183 0.000 2.373 69 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 69 E C 0.079 176.614 176.600 -0.108 0.000 1.032 69 E CA -0.982 55.410 56.400 -0.013 0.000 0.889 69 E CB 0.514 30.214 29.700 0.000 0.000 0.984 69 E HN 0.886 nan 8.360 nan 0.000 0.425 70 G N 2.835 111.493 108.800 -0.238 0.000 4.855 70 G HA2 0.325 4.285 3.960 -0.000 0.000 0.275 70 G HA3 0.325 4.285 3.960 -0.000 0.000 0.275 70 G C -1.070 173.737 174.900 -0.155 0.000 1.282 70 G CA -0.337 44.674 45.100 -0.148 0.000 0.930 70 G HN 0.832 nan 8.290 nan 0.000 0.575 71 D N -0.779 119.539 120.400 -0.137 0.000 5.989 71 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 71 D C 0.558 176.773 176.300 -0.142 0.000 1.693 71 D CA 1.175 55.110 54.000 -0.110 0.000 1.470 71 D CB -0.978 39.774 40.800 -0.079 0.000 0.653 71 D HN 1.866 nan 8.370 nan 0.000 0.358 72 G N 1.979 110.706 108.800 -0.123 0.000 2.733 72 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 72 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 72 G C -1.500 173.273 174.900 -0.212 0.000 1.373 72 G CA -0.496 44.526 45.100 -0.130 0.000 0.838 72 G HN 0.661 nan 8.290 nan 0.000 0.588 73 P HA 0.207 nan 4.420 nan 0.000 0.218 73 P C 1.352 178.456 177.300 -0.327 0.000 1.152 73 P CA 2.373 65.407 63.100 -0.109 0.000 0.826 73 P CB 0.312 32.032 31.700 0.033 0.000 0.790 74 A N -1.234 121.248 122.820 -0.564 0.000 2.637 74 A HA 0.267 4.587 4.320 -0.000 0.000 0.293 74 A C 0.248 177.328 177.584 -0.841 0.000 1.216 74 A CA -0.155 51.274 52.037 -1.014 0.000 0.956 74 A CB -0.387 18.021 19.000 -0.988 0.000 1.174 74 A HN 0.031 nan 8.150 nan 0.000 0.525 75 K N -0.247 119.607 120.400 -0.910 0.000 2.324 75 K HA 0.719 5.039 4.320 -0.000 0.000 0.253 75 K C -1.713 174.344 176.600 -0.905 0.000 0.932 75 K CA -0.298 55.614 56.287 -0.625 0.000 0.799 75 K CB 1.849 34.135 32.500 -0.357 0.000 1.154 75 K HN 0.216 nan 8.250 nan 0.000 0.425 76 F N 0.750 120.627 119.950 -0.122 0.000 2.599 76 F HA 0.354 4.874 4.527 -0.012 0.000 0.311 76 F C -0.293 175.469 175.800 -0.063 0.000 1.076 76 F CA -0.917 57.032 58.000 -0.086 0.000 0.937 76 F CB 2.136 41.081 39.000 -0.092 0.000 1.282 76 F HN 0.154 nan 8.300 nan 0.000 0.460 77 Q N 1.597 121.476 119.800 0.132 0.000 2.375 77 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 77 Q C -1.366 174.677 176.000 0.071 0.000 1.074 77 Q CA -0.831 55.011 55.803 0.065 0.000 0.808 77 Q CB 3.180 31.935 28.738 0.029 0.000 1.327 77 Q HN 0.444 nan 8.270 nan 0.000 0.441 78 V N 2.084 122.025 119.914 0.044 0.000 2.378 78 V HA 0.369 4.489 4.120 -0.000 0.000 0.288 78 V C -0.395 175.712 176.094 0.022 0.000 1.016 78 V CA -0.447 61.871 62.300 0.030 0.000 0.840 78 V CB 1.833 33.668 31.823 0.020 0.000 0.994 78 V HN 0.721 nan 8.190 nan 0.000 0.431 79 T N 6.056 120.622 114.554 0.019 0.000 2.753 79 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 79 T C 0.180 174.888 174.700 0.013 0.000 0.981 79 T CA -0.621 61.488 62.100 0.014 0.000 0.956 79 T CB 0.690 69.566 68.868 0.013 0.000 0.936 79 T HN 0.385 nan 8.240 nan 0.000 0.463 80 R N 1.691 122.199 120.500 0.013 0.000 2.602 80 R HA 0.448 4.788 4.340 -0.000 0.000 0.237 80 R C 0.379 176.686 176.300 0.011 0.000 1.219 80 R CA -1.370 54.738 56.100 0.013 0.000 1.121 80 R CB 0.379 30.689 30.300 0.017 0.000 1.408 80 R HN 0.563 nan 8.270 nan 0.000 0.559 81 L N 2.432 123.662 121.223 0.011 0.000 2.652 81 L HA -0.053 4.287 4.340 -0.000 0.000 0.284 81 L C -0.003 176.872 176.870 0.008 0.000 1.204 81 L CA 0.388 55.233 54.840 0.009 0.000 1.105 81 L CB -0.474 41.591 42.059 0.009 0.000 1.393 81 L HN 0.586 nan 8.230 nan 0.000 0.452 82 S N 2.562 118.266 115.700 0.006 0.000 3.298 82 S HA -0.144 4.326 4.470 -0.000 0.000 0.273 82 S C 0.502 175.103 174.600 0.002 0.000 0.804 82 S CA 0.562 58.764 58.200 0.004 0.000 1.369 82 S CB -0.847 62.354 63.200 0.002 0.000 0.993 82 S HN 0.937 nan 8.310 nan 0.000 0.449 83 G N 0.894 109.696 108.800 0.003 0.000 2.734 83 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 83 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 83 G C -1.106 173.797 174.900 0.005 0.000 1.422 83 G CA -0.895 44.206 45.100 0.001 0.000 1.177 83 G HN 0.358 nan 8.290 nan 0.000 0.565 84 K N 0.906 121.307 120.400 0.002 0.000 2.168 84 K HA 0.744 5.064 4.320 -0.000 0.000 0.239 84 K C -0.371 176.236 176.600 0.011 0.000 0.999 84 K CA -0.741 55.550 56.287 0.006 0.000 0.900 84 K CB 1.503 34.005 32.500 0.003 0.000 1.111 84 K HN 0.331 nan 8.250 nan 0.000 0.452 85 K N 1.318 121.728 120.400 0.016 0.000 2.397 85 K HA 0.214 4.534 4.320 -0.000 0.000 0.253 85 K C -1.554 175.060 176.600 0.022 0.000 0.932 85 K CA -0.531 55.768 56.287 0.021 0.000 0.795 85 K CB 1.665 34.178 32.500 0.021 0.000 1.159 85 K HN 0.634 nan 8.250 nan 0.000 0.424 86 E N 3.290 123.502 120.200 0.021 0.000 2.185 86 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 86 E C -1.516 175.097 176.600 0.022 0.000 0.879 86 E CA -0.822 55.588 56.400 0.016 0.000 0.756 86 E CB 1.756 31.457 29.700 0.002 0.000 1.152 86 E HN 0.374 nan 8.360 nan 0.000 0.416 87 V N 3.409 123.345 119.914 0.037 0.000 2.459 87 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 87 V C -1.139 174.961 176.094 0.010 0.000 1.029 87 V CA -0.363 61.958 62.300 0.036 0.000 0.874 87 V CB 1.594 33.444 31.823 0.044 0.000 0.985 87 V HN 0.415 nan 8.190 nan 0.000 0.438 88 V N 5.710 125.604 119.914 -0.032 0.000 2.680 88 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 88 V C -0.093 175.925 176.094 -0.125 0.000 1.052 88 V CA -0.695 61.544 62.300 -0.102 0.000 0.908 88 V CB 2.053 33.834 31.823 -0.070 0.000 1.001 88 V HN 0.817 nan 8.190 nan 0.000 0.431 89 V N 3.852 123.626 119.914 -0.234 0.000 2.389 89 V HA 0.255 4.374 4.120 -0.000 0.000 0.264 89 V C 1.110 177.119 176.094 -0.142 0.000 1.049 89 V CA -0.153 62.013 62.300 -0.224 0.000 0.932 89 V CB 0.873 32.470 31.823 -0.377 0.000 1.011 89 V HN 0.928 nan 8.190 nan 0.000 0.475 90 E N 3.263 123.424 120.200 -0.066 0.000 2.076 90 E HA 0.160 4.510 4.350 -0.000 0.000 0.190 90 E C 0.697 177.305 176.600 0.012 0.000 0.979 90 E CA 1.100 57.489 56.400 -0.018 0.000 0.807 90 E CB 0.510 30.198 29.700 -0.020 0.000 0.761 90 E HN 0.807 nan 8.360 nan 0.000 0.454 91 A N -0.176 122.661 122.820 0.028 0.000 2.589 91 A HA 0.581 4.900 4.320 -0.000 0.000 0.296 91 A C -0.714 176.873 177.584 0.004 0.000 1.062 91 A CA -0.204 51.876 52.037 0.072 0.000 0.686 91 A CB 2.210 21.325 19.000 0.192 0.000 1.282 91 A HN -0.026 nan 8.150 nan 0.000 0.404 92 T N -0.314 114.133 114.554 -0.178 0.000 2.827 92 T HA 0.478 4.828 4.350 -0.000 0.000 0.328 92 T C -1.278 173.067 174.700 -0.592 0.000 1.598 92 T CA 0.303 62.069 62.100 -0.558 0.000 1.043 92 T CB 1.392 70.012 68.868 -0.412 0.000 1.447 92 T HN 0.913 nan 8.240 nan 0.000 0.491 93 D N 1.216 121.182 120.400 -0.724 0.000 2.363 93 D HA 0.128 4.767 4.640 -0.000 0.000 0.214 93 D C 0.550 176.883 176.300 0.055 0.000 1.093 93 D CA -0.102 53.782 54.000 -0.192 0.000 0.837 93 D CB -0.477 40.285 40.800 -0.063 0.000 0.948 93 D HN 0.682 nan 8.370 nan 0.000 0.507 94 Y N -1.240 119.063 120.300 0.005 0.000 4.851 94 Y HA -0.291 4.259 4.550 -0.000 0.000 0.235 94 Y C 1.045 176.878 175.900 -0.112 0.000 0.998 94 Y CA 0.967 59.069 58.100 0.005 0.000 1.980 94 Y CB -1.561 36.910 38.460 0.017 0.000 1.561 94 Y HN 0.303 nan 8.280 nan 0.000 0.585 95 L N -0.958 120.287 121.223 0.037 0.000 2.688 95 L HA 0.217 4.557 4.340 -0.000 0.000 0.216 95 L C 1.926 178.824 176.870 0.047 0.000 1.036 95 L CA 1.905 56.759 54.840 0.022 0.000 0.906 95 L CB 0.018 42.108 42.059 0.052 0.000 1.501 95 L HN 0.259 nan 8.230 nan 0.000 0.489 96 T N -2.529 112.103 114.554 0.130 0.000 2.959 96 T HA 0.257 4.607 4.350 -0.000 0.000 0.254 96 T C 0.081 175.047 174.700 0.444 0.000 1.003 96 T CA 0.523 62.759 62.100 0.226 0.000 0.950 96 T CB 0.024 69.034 68.868 0.236 0.000 1.090 96 T HN 0.293 nan 8.240 nan 0.000 0.503 97 Y N -0.222 120.306 120.300 0.379 0.000 2.638 97 Y HA 0.835 5.384 4.550 -0.002 0.000 0.335 97 Y C -1.420 174.641 175.900 0.269 0.000 1.155 97 Y CA -2.047 56.277 58.100 0.372 0.000 1.046 97 Y CB 1.123 39.703 38.460 0.200 0.000 1.303 97 Y HN 0.201 nan 8.280 nan 0.000 0.460 98 A N 2.646 125.611 122.820 0.241 0.000 2.455 98 A HA 0.755 5.074 4.320 -0.000 0.000 0.300 98 A C -1.776 175.900 177.584 0.153 0.000 1.040 98 A CA -0.741 51.316 52.037 0.033 0.000 0.697 98 A CB 1.011 19.867 19.000 -0.240 0.000 1.265 98 A HN 0.761 nan 8.150 nan 0.000 0.407 99 I N 3.511 124.178 120.570 0.162 0.000 2.354 99 I HA 0.374 4.543 4.170 -0.000 0.000 0.292 99 I C -0.747 175.412 176.117 0.070 0.000 0.989 99 I CA -0.567 60.828 61.300 0.160 0.000 1.188 99 I CB 1.287 39.435 38.000 0.247 0.000 1.342 99 I HN 0.403 nan 8.210 nan 0.000 0.457 100 I N 4.751 125.365 120.570 0.074 0.000 2.474 100 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 100 I C -0.468 175.670 176.117 0.036 0.000 1.005 100 I CA -0.514 60.805 61.300 0.030 0.000 1.113 100 I CB 1.711 39.747 38.000 0.060 0.000 1.289 100 I HN 0.479 nan 8.210 nan 0.000 0.436 101 D N 6.464 126.870 120.400 0.010 0.000 2.256 101 D HA 0.584 5.224 4.640 -0.000 0.000 0.240 101 D C -0.880 175.445 176.300 0.042 0.000 1.062 101 D CA -0.178 53.839 54.000 0.028 0.000 0.832 101 D CB 1.061 41.876 40.800 0.024 0.000 1.135 101 D HN 0.339 nan 8.370 nan 0.000 0.484 102 I N 2.849 123.457 120.570 0.062 0.000 2.447 102 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 102 I C -0.366 175.796 176.117 0.077 0.000 1.023 102 I CA -0.626 60.707 61.300 0.054 0.000 1.083 102 I CB 2.273 40.296 38.000 0.039 0.000 1.245 102 I HN 0.197 nan 8.210 nan 0.000 0.434 103 T N 4.199 118.789 114.554 0.061 0.000 2.786 103 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 103 T C -0.303 174.422 174.700 0.041 0.000 0.992 103 T CA -0.586 61.549 62.100 0.059 0.000 0.954 103 T CB 1.242 70.133 68.868 0.039 0.000 0.934 103 T HN 0.511 nan 8.240 nan 0.000 0.440 104 S N 2.826 118.555 115.700 0.048 0.000 2.503 104 S HA 0.639 5.109 4.470 -0.000 0.000 0.301 104 S C -0.849 173.730 174.600 -0.034 0.000 1.087 104 S CA -0.840 57.380 58.200 0.033 0.000 1.042 104 S CB 1.593 64.848 63.200 0.091 0.000 1.043 104 S HN 0.573 nan 8.310 nan 0.000 0.489 105 L N 3.556 124.760 121.223 -0.031 0.000 2.301 105 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 105 L C -1.295 175.560 176.870 -0.025 0.000 1.022 105 L CA -0.320 54.484 54.840 -0.061 0.000 0.854 105 L CB 0.767 42.801 42.059 -0.041 0.000 1.226 105 L HN 0.506 nan 8.230 nan 0.000 0.429 106 V N 5.879 125.774 119.914 -0.031 0.000 2.277 106 V HA 0.522 4.642 4.120 -0.000 0.000 0.269 106 V C 0.834 176.935 176.094 0.011 0.000 1.036 106 V CA -0.472 61.849 62.300 0.035 0.000 0.821 106 V CB 0.612 32.518 31.823 0.139 0.000 1.052 106 V HN 0.999 nan 8.190 nan 0.000 0.462 107 A N 4.226 127.049 122.820 0.005 0.000 1.897 107 A HA 0.085 4.405 4.320 -0.000 0.000 0.251 107 A C 1.729 179.308 177.584 -0.008 0.000 1.288 107 A CA 1.481 53.519 52.037 0.002 0.000 0.747 107 A CB -1.252 17.756 19.000 0.014 0.000 1.182 107 A HN 2.402 nan 8.150 nan 0.000 0.292 108 G N -0.024 108.762 108.800 -0.024 0.000 3.586 108 G HA2 0.174 4.133 3.960 -0.000 0.000 0.212 108 G HA3 0.174 4.133 3.960 -0.000 0.000 0.212 108 G C 1.068 175.930 174.900 -0.063 0.000 1.411 108 G CA 1.063 46.145 45.100 -0.030 0.000 0.898 108 G HN 2.576 nan 8.290 nan 0.000 0.575 109 A N 0.569 123.340 122.820 -0.081 0.000 2.425 109 A HA 0.633 4.953 4.320 -0.000 0.000 0.249 109 A C 0.294 177.658 177.584 -0.367 0.000 1.084 109 A CA 0.632 52.558 52.037 -0.185 0.000 0.781 109 A CB 0.994 19.897 19.000 -0.161 0.000 1.019 109 A HN 1.350 nan 8.150 nan 0.000 0.490 110 V N 4.392 124.076 119.914 -0.383 0.000 2.435 110 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 110 V C -0.448 175.333 176.094 -0.522 0.000 1.030 110 V CA -0.463 61.629 62.300 -0.347 0.000 0.881 110 V CB 1.252 32.988 31.823 -0.145 0.000 0.983 110 V HN 0.938 nan 8.190 nan 0.000 0.445 111 H N 4.486 123.574 119.070 0.031 0.000 2.600 111 H HA 0.646 5.204 4.556 0.003 0.000 0.357 111 H C -0.659 174.711 175.328 0.071 0.000 1.106 111 H CA -0.881 55.197 56.048 0.050 0.000 1.193 111 H CB 1.944 31.725 29.762 0.031 0.000 1.594 111 H HN 0.533 nan 8.280 nan 0.000 0.526 112 R N 1.448 122.095 120.500 0.246 0.000 2.451 112 R HA 0.536 4.876 4.340 -0.000 0.000 0.307 112 R C -0.759 175.747 176.300 0.342 0.000 0.965 112 R CA -0.466 55.779 56.100 0.242 0.000 0.865 112 R CB 1.795 32.217 30.300 0.203 0.000 1.174 112 R HN 0.456 nan 8.270 nan 0.000 0.455 113 T N 3.256 117.949 114.554 0.232 0.000 2.900 113 T HA 0.574 4.924 4.350 -0.000 0.000 0.295 113 T C -0.468 174.275 174.700 0.071 0.000 1.044 113 T CA -0.789 61.397 62.100 0.143 0.000 0.995 113 T CB 1.538 70.445 68.868 0.064 0.000 1.072 113 T HN 0.277 nan 8.240 nan 0.000 0.473 114 M N 2.123 121.699 119.600 -0.039 0.000 2.530 114 M HA 0.567 5.047 4.480 -0.000 0.000 0.307 114 M C -0.814 175.589 176.300 0.172 0.000 1.161 114 M CA -0.885 54.424 55.300 0.016 0.000 0.903 114 M CB 2.677 35.187 32.600 -0.151 0.000 1.711 114 M HN 0.336 nan 8.290 nan 0.000 0.451 115 K N 1.856 122.345 120.400 0.148 0.000 2.469 115 K HA 0.628 4.948 4.320 -0.000 0.000 0.254 115 K C -1.660 174.787 176.600 -0.255 0.000 0.939 115 K CA -0.749 55.497 56.287 -0.069 0.000 0.812 115 K CB 3.133 35.482 32.500 -0.252 0.000 1.301 115 K HN 0.609 nan 8.250 nan 0.000 0.433 116 L N 3.770 124.607 121.223 -0.643 0.000 2.280 116 L HA 0.432 4.771 4.340 -0.000 0.000 0.287 116 L C -1.468 175.178 176.870 -0.374 0.000 1.023 116 L CA -0.707 53.777 54.840 -0.593 0.000 0.819 116 L CB 0.398 41.886 42.059 -0.951 0.000 1.212 116 L HN 0.619 nan 8.230 nan 0.000 0.420 117 Y N 2.647 122.917 120.300 -0.050 0.000 2.387 117 Y HA 0.400 4.948 4.550 -0.004 0.000 0.336 117 Y C 0.411 176.502 175.900 0.318 0.000 1.067 117 Y CA -0.056 58.095 58.100 0.085 0.000 1.114 117 Y CB 2.206 40.616 38.460 -0.085 0.000 1.208 117 Y HN 0.459 nan 8.280 nan 0.000 0.458 118 S N 1.433 117.517 115.700 0.641 0.000 2.599 118 S HA 0.473 4.943 4.470 -0.000 0.000 0.294 118 S C 0.615 175.606 174.600 0.651 0.000 1.094 118 S CA -0.718 57.847 58.200 0.609 0.000 0.931 118 S CB 1.488 64.909 63.200 0.367 0.000 1.093 118 S HN 0.743 nan 8.310 nan 0.000 0.488 119 R N 1.288 122.006 120.500 0.363 0.000 2.200 119 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 119 R C 0.596 177.045 176.300 0.248 0.000 1.033 119 R CA 0.770 56.912 56.100 0.070 0.000 1.000 119 R CB 0.065 30.299 30.300 -0.110 0.000 0.906 119 R HN 0.568 nan 8.270 nan 0.000 0.462 120 S N -2.076 113.740 115.700 0.193 0.000 2.667 120 S HA 0.323 4.793 4.470 -0.000 0.000 0.292 120 S C 0.369 174.913 174.600 -0.095 0.000 1.126 120 S CA -0.866 57.336 58.200 0.003 0.000 0.881 120 S CB 1.075 64.289 63.200 0.023 0.000 1.132 120 S HN 0.068 nan 8.310 nan 0.000 0.492 121 L N 0.937 122.038 121.223 -0.204 0.000 2.529 121 L HA 0.367 4.707 4.340 -0.000 0.000 0.223 121 L C -0.365 176.549 176.870 0.074 0.000 1.113 121 L CA 0.153 54.931 54.840 -0.103 0.000 0.861 121 L CB -0.313 41.664 42.059 -0.137 0.000 1.012 121 L HN 0.587 nan 8.230 nan 0.000 0.461 122 D N -1.411 118.999 120.400 0.018 0.000 2.392 122 D HA 0.224 4.864 4.640 -0.000 0.000 0.246 122 D C -0.253 176.066 176.300 0.031 0.000 1.013 122 D CA -0.740 53.272 54.000 0.020 0.000 0.993 122 D CB 0.677 41.473 40.800 -0.007 0.000 1.219 122 D HN -0.129 nan 8.370 nan 0.000 0.538 123 D N -0.053 120.360 120.400 0.021 0.000 2.755 123 D HA -0.181 4.459 4.640 -0.000 0.000 0.227 123 D C -0.371 175.957 176.300 0.046 0.000 1.211 123 D CA 0.433 54.449 54.000 0.027 0.000 0.663 123 D CB -0.714 40.101 40.800 0.024 0.000 0.983 123 D HN 0.295 nan 8.370 nan 0.000 0.407 124 N N -0.473 118.254 118.700 0.045 0.000 2.235 124 N HA 0.167 4.907 4.740 -0.000 0.000 0.209 124 N C 1.817 177.338 175.510 0.019 0.000 1.122 124 N CA 0.602 53.678 53.050 0.043 0.000 0.845 124 N CB 0.458 38.976 38.487 0.051 0.000 1.004 124 N HN 0.452 nan 8.380 nan 0.000 0.499 125 G N 1.479 110.294 108.800 0.024 0.000 2.491 125 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 125 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 125 G C 1.386 176.313 174.900 0.044 0.000 1.180 125 G CA 0.863 45.977 45.100 0.024 0.000 0.774 125 G HN 0.377 nan 8.290 nan 0.000 0.562 126 E N 0.342 120.569 120.200 0.044 0.000 2.077 126 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 126 E C 2.788 179.368 176.600 -0.033 0.000 0.989 126 E CA 1.119 57.558 56.400 0.065 0.000 0.800 126 E CB -0.323 29.419 29.700 0.071 0.000 0.746 126 E HN 0.341 nan 8.360 nan 0.000 0.452 127 A N 0.429 123.142 122.820 -0.178 0.000 1.978 127 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 127 A C 2.118 179.575 177.584 -0.212 0.000 1.170 127 A CA 1.117 52.862 52.037 -0.485 0.000 0.636 127 A CB -0.515 18.186 19.000 -0.498 0.000 0.810 127 A HN 0.328 nan 8.150 nan 0.000 0.448 128 L N -2.397 118.797 121.223 -0.048 0.000 2.179 128 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 128 L C 2.474 179.437 176.870 0.155 0.000 1.096 128 L CA 0.979 55.849 54.840 0.050 0.000 0.779 128 L CB -0.360 41.729 42.059 0.051 0.000 0.922 128 L HN 0.566 nan 8.230 nan 0.000 0.443 129 Y N 0.623 120.919 120.300 -0.007 0.000 2.220 129 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 129 Y C 2.429 178.333 175.900 0.006 0.000 1.129 129 Y CA 1.134 59.235 58.100 0.002 0.000 1.161 129 Y CB -0.313 38.144 38.460 -0.006 0.000 0.997 129 Y HN 0.174 nan 8.280 nan 0.000 0.522 130 N N -0.222 118.405 118.700 -0.121 0.000 2.223 130 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 130 N C 1.794 177.267 175.510 -0.063 0.000 1.016 130 N CA 1.214 54.157 53.050 -0.179 0.000 0.863 130 N CB -0.659 37.750 38.487 -0.130 0.000 0.983 130 N HN 0.371 nan 8.380 nan 0.000 0.429 131 F N 2.362 122.213 119.950 -0.165 0.000 2.134 131 F HA -0.046 4.479 4.527 -0.003 0.000 0.299 131 F C 2.295 178.028 175.800 -0.113 0.000 1.097 131 F CA 1.200 59.123 58.000 -0.129 0.000 1.264 131 F CB -0.094 38.837 39.000 -0.116 0.000 1.001 131 F HN -0.084 nan 8.300 nan 0.000 0.479 132 R N 0.126 120.605 120.500 -0.035 0.000 2.075 132 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 132 R C 2.214 178.414 176.300 -0.166 0.000 1.126 132 R CA 1.595 57.624 56.100 -0.118 0.000 0.963 132 R CB -0.316 29.999 30.300 0.025 0.000 0.858 132 R HN 0.250 nan 8.270 nan 0.000 0.435 133 K N 0.425 120.701 120.400 -0.208 0.000 2.057 133 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 133 K C 2.050 178.580 176.600 -0.117 0.000 1.050 133 K CA 1.198 57.376 56.287 -0.183 0.000 0.935 133 K CB -0.056 32.282 32.500 -0.269 0.000 0.715 133 K HN 0.133 nan 8.250 nan 0.000 0.439 134 I N 1.015 121.505 120.570 -0.132 0.000 2.353 134 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 134 I C 2.479 178.511 176.117 -0.141 0.000 1.119 134 I CA 1.329 62.575 61.300 -0.091 0.000 1.417 134 I CB -0.328 37.617 38.000 -0.092 0.000 1.078 134 I HN 0.334 nan 8.210 nan 0.000 0.421 135 T N -1.859 112.502 114.554 -0.321 0.000 2.904 135 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 135 T C 2.017 176.745 174.700 0.047 0.000 1.059 135 T CA 1.163 63.138 62.100 -0.208 0.000 1.137 135 T CB -0.619 67.909 68.868 -0.566 0.000 0.879 135 T HN 0.403 nan 8.240 nan 0.000 0.467 136 S N 2.455 118.146 115.700 -0.016 0.000 2.368 136 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 136 S C 1.697 176.323 174.600 0.043 0.000 1.030 136 S CA 1.259 59.472 58.200 0.021 0.000 0.999 136 S CB -0.741 62.452 63.200 -0.011 0.000 0.844 136 S HN 0.487 nan 8.310 nan 0.000 0.459 137 D N 1.344 121.780 120.400 0.059 0.000 2.149 137 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 137 D C 1.496 177.837 176.300 0.069 0.000 0.990 137 D CA 1.247 55.285 54.000 0.063 0.000 0.839 137 D CB -0.583 40.278 40.800 0.103 0.000 0.948 137 D HN 0.633 nan 8.370 nan 0.000 0.460 138 H N -0.534 118.543 119.070 0.011 0.000 2.533 138 H HA 0.228 4.782 4.556 -0.003 0.000 0.271 138 H C 0.956 176.238 175.328 -0.076 0.000 1.000 138 H CA 0.406 56.465 56.048 0.018 0.000 1.149 138 H CB 0.540 30.378 29.762 0.127 0.000 1.375 138 H HN 0.200 nan 8.280 nan 0.000 0.582 139 G N 0.793 109.591 108.800 -0.004 0.000 2.140 139 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.211 139 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.211 139 G C -0.449 174.281 174.900 -0.284 0.000 1.013 139 G CA -0.425 44.582 45.100 -0.156 0.000 0.705 139 G HN 0.180 nan 8.290 nan 0.000 0.508 140 F N 0.934 120.866 119.950 -0.029 0.000 2.480 140 F HA 0.736 5.259 4.527 -0.006 0.000 0.329 140 F C 0.838 176.597 175.800 -0.069 0.000 1.091 140 F CA -0.283 57.687 58.000 -0.050 0.000 0.972 140 F CB 2.069 41.016 39.000 -0.088 0.000 1.150 140 F HN 0.126 nan 8.300 nan 0.000 0.467 141 S N 1.356 117.123 115.700 0.111 0.000 2.603 141 S HA 0.065 4.535 4.470 -0.000 0.000 0.268 141 S C 1.300 175.899 174.600 -0.000 0.000 1.317 141 S CA -0.362 57.859 58.200 0.035 0.000 1.012 141 S CB 0.950 64.160 63.200 0.016 0.000 0.926 141 S HN 0.853 nan 8.310 nan 0.000 0.539 142 E N 1.439 121.619 120.200 -0.034 0.000 2.209 142 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 142 E C 1.361 177.888 176.600 -0.122 0.000 0.993 142 E CA 1.589 57.947 56.400 -0.072 0.000 0.819 142 E CB -0.277 29.393 29.700 -0.050 0.000 0.745 142 E HN 0.800 nan 8.360 nan 0.000 0.477 143 T N 0.812 115.308 114.554 -0.096 0.000 2.962 143 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 143 T C 0.755 175.330 174.700 -0.209 0.000 1.088 143 T CA 1.179 63.205 62.100 -0.124 0.000 1.127 143 T CB -0.074 68.765 68.868 -0.048 0.000 0.883 143 T HN 0.193 nan 8.240 nan 0.000 0.493 144 D N 0.605 120.918 120.400 -0.145 0.000 2.339 144 D HA 0.151 4.790 4.640 -0.000 0.000 0.217 144 D C 0.326 176.405 176.300 -0.369 0.000 1.050 144 D CA 0.163 54.097 54.000 -0.110 0.000 0.856 144 D CB 0.192 41.114 40.800 0.204 0.000 0.922 144 D HN 0.365 nan 8.370 nan 0.000 0.518 145 L N 0.848 121.781 121.223 -0.483 0.000 2.312 145 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 145 L C -0.760 175.635 176.870 -0.791 0.000 1.070 145 L CA -0.600 53.953 54.840 -0.478 0.000 0.805 145 L CB 0.667 42.583 42.059 -0.238 0.000 1.174 145 L HN -0.138 nan 8.230 nan 0.000 0.434 146 Y N 3.015 123.035 120.300 -0.468 0.000 2.361 146 Y HA 0.497 5.047 4.550 -0.001 0.000 0.337 146 Y C -0.018 175.702 175.900 -0.301 0.000 0.965 146 Y CA -0.548 57.279 58.100 -0.455 0.000 1.091 146 Y CB 1.821 39.796 38.460 -0.809 0.000 1.182 146 Y HN 0.367 nan 8.280 nan 0.000 0.450 147 I N 4.617 125.176 120.570 -0.019 0.000 2.336 147 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 147 I C -0.612 175.547 176.117 0.070 0.000 0.991 147 I CA -0.587 60.722 61.300 0.015 0.000 1.227 147 I CB 0.814 38.823 38.000 0.015 0.000 1.366 147 I HN 0.367 nan 8.210 nan 0.000 0.466 148 L N 6.310 127.577 121.223 0.074 0.000 2.380 148 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 148 L C 0.571 177.487 176.870 0.076 0.000 1.138 148 L CA -0.134 54.758 54.840 0.088 0.000 0.832 148 L CB 0.353 42.449 42.059 0.062 0.000 1.124 148 L HN 0.598 nan 8.230 nan 0.000 0.454 149 K N 1.676 122.125 120.400 0.083 0.000 2.355 149 K HA 0.042 4.362 4.320 -0.000 0.000 0.270 149 K C -0.106 176.541 176.600 0.079 0.000 1.003 149 K CA -0.332 56.021 56.287 0.109 0.000 0.957 149 K CB 0.367 32.905 32.500 0.064 0.000 0.939 149 K HN 0.374 nan 8.250 nan 0.000 0.482 150 H N 1.051 120.129 119.070 0.012 0.000 3.319 150 H HA 0.001 4.558 4.556 0.001 0.000 0.213 150 H C -0.593 174.738 175.328 0.004 0.000 1.782 150 H CA 0.212 56.266 56.048 0.011 0.000 1.339 150 H CB -0.473 29.287 29.762 -0.003 0.000 1.651 150 H HN 0.305 nan 8.280 nan 0.000 0.622 151 D N 1.416 121.837 120.400 0.035 0.000 2.373 151 D HA 0.020 4.660 4.640 -0.000 0.000 0.227 151 D C 0.202 176.506 176.300 0.006 0.000 1.091 151 D CA -0.432 53.570 54.000 0.004 0.000 0.840 151 D CB 0.911 41.678 40.800 -0.055 0.000 1.060 151 D HN 0.193 nan 8.370 nan 0.000 0.502 152 L N 4.024 125.265 121.223 0.030 0.000 2.685 152 L HA 0.081 4.421 4.340 -0.000 0.000 0.233 152 L C 2.069 178.977 176.870 0.063 0.000 1.173 152 L CA 0.216 55.092 54.840 0.059 0.000 0.961 152 L CB -1.117 40.986 42.059 0.073 0.000 1.217 152 L HN 0.378 nan 8.230 nan 0.000 0.478 153 T N -0.871 113.704 114.554 0.036 0.000 2.684 153 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 153 T C 2.023 176.761 174.700 0.063 0.000 1.036 153 T CA 1.833 63.957 62.100 0.040 0.000 1.148 153 T CB -0.102 68.777 68.868 0.019 0.000 0.863 153 T HN 0.440 nan 8.240 nan 0.000 0.436 154 c N 0.817 119.459 118.600 0.070 0.000 2.457 154 c HA 0.079 4.648 4.570 -0.000 0.000 0.278 154 c C 2.851 177.008 174.090 0.112 0.000 1.309 154 c CA -0.216 56.161 56.329 0.080 0.000 1.735 154 c CB -1.164 41.394 42.510 0.080 0.000 1.992 154 c HN 0.340 nan 8.230 nan 0.000 0.493 155 V N 1.322 121.328 119.914 0.153 0.000 2.295 155 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 155 V C 2.472 178.710 176.094 0.239 0.000 1.049 155 V CA 1.886 64.342 62.300 0.261 0.000 1.024 155 V CB -0.521 31.498 31.823 0.327 0.000 0.648 155 V HN 0.580 nan 8.190 nan 0.000 0.447 156 K N -0.641 119.844 120.400 0.142 0.000 2.155 156 K HA -0.075 4.244 4.320 -0.000 0.000 0.203 156 K C 2.042 178.689 176.600 0.078 0.000 1.052 156 K CA 0.927 57.266 56.287 0.087 0.000 0.948 156 K CB -0.254 32.281 32.500 0.058 0.000 0.728 156 K HN 0.310 nan 8.250 nan 0.000 0.448 157 V N 1.606 121.570 119.914 0.084 0.000 2.261 157 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 157 V C 2.142 178.286 176.094 0.083 0.000 1.047 157 V CA 1.566 63.907 62.300 0.067 0.000 1.015 157 V CB -0.295 31.562 31.823 0.056 0.000 0.642 157 V HN 0.256 nan 8.190 nan 0.000 0.446 158 L N -0.453 120.845 121.223 0.125 0.000 2.141 158 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 158 L C 2.396 179.402 176.870 0.227 0.000 1.094 158 L CA 1.779 56.718 54.840 0.165 0.000 0.763 158 L CB -0.707 41.459 42.059 0.179 0.000 0.908 158 L HN 0.335 nan 8.230 nan 0.000 0.437 159 Q N -1.171 118.744 119.800 0.192 0.000 2.135 159 Q HA -0.188 4.151 4.340 -0.000 0.000 0.204 159 Q C 2.180 178.188 176.000 0.013 0.000 0.981 159 Q CA 1.822 57.633 55.803 0.013 0.000 0.856 159 Q CB -0.030 28.640 28.738 -0.114 0.000 0.902 159 Q HN 0.580 nan 8.270 nan 0.000 0.425 160 S N -0.468 115.252 115.700 0.033 0.000 2.348 160 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 160 S C 1.275 175.889 174.600 0.023 0.000 1.033 160 S CA 1.252 59.463 58.200 0.019 0.000 1.010 160 S CB 0.075 63.289 63.200 0.023 0.000 0.891 160 S HN 0.556 nan 8.310 nan 0.000 0.442 161 A N -0.400 122.444 122.820 0.039 0.000 2.249 161 A HA 0.760 5.079 4.320 -0.000 0.000 0.127 161 A C -0.101 177.512 177.584 0.048 0.000 1.452 161 A CA 0.649 52.708 52.037 0.037 0.000 2.329 161 A CB -0.304 18.710 19.000 0.023 0.000 2.363 161 A HN 1.339 nan 8.150 nan 0.000 1.122 162 A N 0.000 122.843 122.820 0.039 0.000 2.254 162 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 162 A CA 0.000 52.056 52.037 0.032 0.000 0.836 162 A CB 0.000 19.014 19.000 0.023 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486