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 2w36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYRQLHRWD LPPEEAIKVQ NELRKKIKLT PYEGEPEYVA GVALSFPGKE DATA SEQUENCE EGLAVIVVLE YPSFKILEVV SERGEITFPY IPGLLAFREG PLFLKAWEKL DATA SEQUENCE RTKPDVVVFD GQGLAHPRKL GIASHMGLFI EIPTIGVAKS RLYGTFKMPE DATA SEQUENCE DKRCSWSYLY DGEEIIGCVI RTKEGSAPIF VSPGHLMDVE SSKRLIKAFT DATA SEQUENCE LPGRRIPEPT RLAHIYTQRL KKGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.112 32.600 -0.814 0.000 1.302 2 D N 2.389 122.904 120.400 0.191 0.000 2.358 2 D HA 0.544 5.185 4.640 0.002 0.000 0.244 2 D C -0.916 175.699 176.300 0.524 0.000 1.163 2 D CA 0.101 54.251 54.000 0.249 0.000 0.945 2 D CB 1.163 42.028 40.800 0.107 0.000 1.152 2 D HN 0.641 nan 8.370 nan 0.000 0.451 3 Y N -2.635 117.808 120.300 0.238 0.000 2.713 3 Y HA 0.484 5.034 4.550 0.001 0.000 0.335 3 Y C -1.360 174.579 175.900 0.064 0.000 1.222 3 Y CA -1.471 56.737 58.100 0.179 0.000 1.061 3 Y CB 1.216 39.772 38.460 0.160 0.000 1.314 3 Y HN 0.364 nan 8.280 nan 0.000 0.453 4 R N 1.974 122.574 120.500 0.168 0.000 2.265 4 R HA 0.310 4.651 4.340 0.002 0.000 0.328 4 R C -1.066 175.068 176.300 -0.276 0.000 0.969 4 R CA -0.914 55.124 56.100 -0.105 0.000 0.832 4 R CB 1.241 31.456 30.300 -0.141 0.000 1.139 4 R HN 0.812 nan 8.270 nan 0.000 0.457 5 Q N 4.557 124.204 119.800 -0.255 0.000 2.381 5 Q HA 0.078 4.419 4.340 0.002 0.000 0.243 5 Q C 0.297 175.990 176.000 -0.511 0.000 1.154 5 Q CA 0.264 55.904 55.803 -0.272 0.000 0.899 5 Q CB 0.530 29.227 28.738 -0.069 0.000 1.396 5 Q HN 0.750 nan 8.270 nan 0.000 0.485 6 L N 3.107 123.723 121.223 -1.012 0.000 2.313 6 L HA 0.092 4.433 4.340 0.002 0.000 0.214 6 L C 0.232 176.947 176.870 -0.259 0.000 1.119 6 L CA 0.388 54.870 54.840 -0.598 0.000 0.809 6 L CB -0.548 41.144 42.059 -0.613 0.000 0.933 6 L HN 0.781 nan 8.230 nan 0.000 0.449 7 H N -3.853 115.057 119.070 -0.266 0.000 2.887 7 H HA 0.474 5.031 4.556 0.001 0.000 0.290 7 H C -0.747 174.428 175.328 -0.255 0.000 1.429 7 H CA -1.399 54.532 56.048 -0.195 0.000 1.137 7 H CB 0.534 30.202 29.762 -0.157 0.000 1.824 7 H HN -0.209 nan 8.280 nan 0.000 0.520 8 R N -0.290 120.224 120.500 0.023 0.000 2.490 8 R HA 0.145 4.486 4.340 0.002 0.000 0.278 8 R C -0.238 176.087 176.300 0.042 0.000 1.069 8 R CA -0.130 55.977 56.100 0.011 0.000 1.080 8 R CB 0.747 31.110 30.300 0.105 0.000 1.030 8 R HN 0.643 nan 8.270 nan 0.000 0.491 9 W N 0.153 121.578 121.300 0.209 0.000 2.588 9 W HA 0.007 4.668 4.660 0.001 0.000 0.277 9 W C 0.554 177.233 176.519 0.267 0.000 1.221 9 W CA -0.094 57.366 57.345 0.190 0.000 1.355 9 W CB 0.315 29.791 29.460 0.027 0.000 1.083 9 W HN 0.518 nan 8.180 nan 0.000 0.581 10 D N 1.524 122.183 120.400 0.431 0.000 2.489 10 D HA 0.167 4.808 4.640 0.002 0.000 0.237 10 D C -0.993 175.485 176.300 0.297 0.000 1.212 10 D CA 0.591 54.800 54.000 0.348 0.000 1.058 10 D CB -0.382 40.568 40.800 0.250 0.000 1.098 10 D HN -0.260 nan 8.370 nan 0.000 0.509 11 L N 4.127 125.560 121.223 0.349 0.000 2.388 11 L HA 0.556 4.897 4.340 0.002 0.000 0.264 11 L C -2.085 174.928 176.870 0.238 0.000 0.998 11 L CA -2.088 52.894 54.840 0.236 0.000 0.817 11 L CB 1.928 44.100 42.059 0.188 0.000 1.338 11 L HN 0.195 nan 8.230 nan 0.000 0.414 12 P HA 0.256 nan 4.420 nan 0.000 0.275 12 P C -2.363 174.974 177.300 0.061 0.000 1.228 12 P CA -1.382 61.774 63.100 0.094 0.000 0.786 12 P CB 0.605 32.329 31.700 0.039 0.000 0.927 13 P HA -0.259 nan 4.420 nan 0.000 0.222 13 P C 1.520 178.783 177.300 -0.063 0.000 1.157 13 P CA 1.878 64.994 63.100 0.026 0.000 0.905 13 P CB -0.015 31.684 31.700 -0.001 0.000 0.792 14 E N -0.682 119.491 120.200 -0.046 0.000 2.110 14 E HA -0.216 4.135 4.350 0.002 0.000 0.193 14 E C 1.680 178.238 176.600 -0.070 0.000 0.988 14 E CA 0.974 57.342 56.400 -0.054 0.000 0.804 14 E CB -0.192 29.488 29.700 -0.034 0.000 0.745 14 E HN 0.174 nan 8.360 nan 0.000 0.458 15 E N 0.043 120.203 120.200 -0.066 0.000 2.216 15 E HA -0.060 4.291 4.350 0.002 0.000 0.192 15 E C 1.832 178.355 176.600 -0.128 0.000 0.988 15 E CA 0.806 57.166 56.400 -0.067 0.000 0.834 15 E CB 0.002 29.688 29.700 -0.025 0.000 0.772 15 E HN 0.370 nan 8.360 nan 0.000 0.479 16 A N 1.137 123.805 122.820 -0.252 0.000 1.929 16 A HA -0.074 4.247 4.320 0.002 0.000 0.216 16 A C 2.250 179.621 177.584 -0.355 0.000 1.176 16 A CA 0.703 52.388 52.037 -0.586 0.000 0.628 16 A CB -0.486 17.669 19.000 -1.409 0.000 0.816 16 A HN 0.148 nan 8.150 nan 0.000 0.444 17 I N -0.664 119.772 120.570 -0.223 0.000 2.394 17 I HA -0.230 3.941 4.170 0.002 0.000 0.251 17 I C 2.351 178.424 176.117 -0.073 0.000 1.136 17 I CA 1.271 62.508 61.300 -0.105 0.000 1.425 17 I CB -0.202 37.753 38.000 -0.076 0.000 1.079 17 I HN 0.294 nan 8.210 nan 0.000 0.425 18 K N 0.318 120.668 120.400 -0.083 0.000 2.062 18 K HA -0.083 4.238 4.320 0.002 0.000 0.205 18 K C 2.064 178.614 176.600 -0.084 0.000 1.051 18 K CA 0.978 57.224 56.287 -0.069 0.000 0.941 18 K CB -0.124 32.339 32.500 -0.061 0.000 0.719 18 K HN 0.102 nan 8.250 nan 0.000 0.440 19 V N 2.049 121.899 119.914 -0.107 0.000 2.490 19 V HA -0.269 3.851 4.120 0.002 0.000 0.250 19 V C 2.163 178.163 176.094 -0.157 0.000 1.061 19 V CA 1.703 63.903 62.300 -0.166 0.000 1.064 19 V CB -0.456 31.209 31.823 -0.263 0.000 0.670 19 V HN 0.361 nan 8.190 nan 0.000 0.461 20 Q N -0.362 119.391 119.800 -0.079 0.000 2.049 20 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 20 Q C 2.104 178.047 176.000 -0.094 0.000 0.971 20 Q CA 1.309 57.057 55.803 -0.093 0.000 0.833 20 Q CB -0.276 28.467 28.738 0.008 0.000 0.896 20 Q HN 0.593 nan 8.270 nan 0.000 0.434 21 N N 0.412 119.076 118.700 -0.061 0.000 2.443 21 N HA -0.131 4.610 4.740 0.002 0.000 0.184 21 N C 1.339 176.813 175.510 -0.059 0.000 1.037 21 N CA 0.912 53.932 53.050 -0.050 0.000 0.896 21 N CB 0.139 38.603 38.487 -0.038 0.000 0.959 21 N HN 0.269 nan 8.380 nan 0.000 0.442 22 E N 0.431 120.583 120.200 -0.079 0.000 2.127 22 E HA 0.124 4.475 4.350 0.002 0.000 0.191 22 E C 2.193 178.739 176.600 -0.090 0.000 0.964 22 E CA 0.013 56.368 56.400 -0.076 0.000 0.832 22 E CB -0.123 29.530 29.700 -0.079 0.000 0.790 22 E HN 0.299 nan 8.360 nan 0.000 0.465 23 L N 1.481 122.626 121.223 -0.129 0.000 2.191 23 L HA -0.125 4.216 4.340 0.002 0.000 0.212 23 L C 2.540 179.333 176.870 -0.128 0.000 1.103 23 L CA 1.036 55.786 54.840 -0.150 0.000 0.769 23 L CB -0.373 41.535 42.059 -0.251 0.000 0.908 23 L HN 0.118 nan 8.230 nan 0.000 0.438 24 R N 0.434 120.868 120.500 -0.109 0.000 2.200 24 R HA -0.181 4.160 4.340 0.002 0.000 0.234 24 R C 1.767 178.043 176.300 -0.040 0.000 1.127 24 R CA 1.127 57.183 56.100 -0.073 0.000 0.989 24 R CB -0.479 29.789 30.300 -0.053 0.000 0.869 24 R HN 0.327 nan 8.270 nan 0.000 0.459 25 K N 0.985 121.360 120.400 -0.041 0.000 2.288 25 K HA 0.000 4.321 4.320 0.002 0.000 0.201 25 K C 1.509 178.101 176.600 -0.013 0.000 1.048 25 K CA 0.951 57.225 56.287 -0.022 0.000 0.956 25 K CB 0.118 32.603 32.500 -0.024 0.000 0.746 25 K HN 0.247 nan 8.250 nan 0.000 0.461 26 K N 0.462 120.842 120.400 -0.034 0.000 2.426 26 K HA 0.089 4.409 4.320 0.002 0.000 0.193 26 K C 0.395 177.010 176.600 0.023 0.000 1.028 26 K CA 0.067 56.339 56.287 -0.026 0.000 1.047 26 K CB 0.301 32.751 32.500 -0.082 0.000 0.821 26 K HN 0.004 nan 8.250 nan 0.000 0.513 27 I N 2.507 123.098 120.570 0.035 0.000 2.618 27 I HA -0.037 4.134 4.170 0.002 0.000 0.284 27 I C 0.146 176.387 176.117 0.207 0.000 1.146 27 I CA 0.556 61.960 61.300 0.173 0.000 1.425 27 I CB 0.385 38.447 38.000 0.103 0.000 1.383 27 I HN -0.036 nan 8.210 nan 0.000 0.562 28 K N 7.191 127.757 120.400 0.277 0.000 2.425 28 K HA 0.432 4.753 4.320 0.002 0.000 0.259 28 K C -0.514 176.081 176.600 -0.008 0.000 0.978 28 K CA -0.487 55.838 56.287 0.063 0.000 0.883 28 K CB 1.471 33.960 32.500 -0.018 0.000 1.110 28 K HN 0.439 nan 8.250 nan 0.000 0.436 29 L N 4.291 125.522 121.223 0.014 0.000 2.536 29 L HA 0.106 4.446 4.340 0.002 0.000 0.242 29 L C 0.491 177.356 176.870 -0.008 0.000 1.280 29 L CA -0.351 54.492 54.840 0.006 0.000 1.221 29 L CB -0.781 41.288 42.059 0.016 0.000 1.449 29 L HN 0.649 nan 8.230 nan 0.000 0.405 30 T N -1.884 112.653 114.554 -0.028 0.000 2.922 30 T HA 0.501 4.852 4.350 0.002 0.000 0.285 30 T C -2.532 172.166 174.700 -0.003 0.000 1.005 30 T CA -2.178 59.908 62.100 -0.024 0.000 1.061 30 T CB 1.653 70.494 68.868 -0.045 0.000 1.007 30 T HN -0.023 nan 8.240 nan 0.000 0.502 31 P HA 0.181 nan 4.420 nan 0.000 0.272 31 P C -1.469 175.849 177.300 0.030 0.000 1.223 31 P CA -0.340 62.770 63.100 0.017 0.000 0.784 31 P CB 0.153 31.851 31.700 -0.003 0.000 0.923 32 Y N 1.740 122.016 120.300 -0.039 0.000 2.721 32 Y HA 0.215 4.766 4.550 0.002 0.000 0.328 32 Y C -0.217 175.661 175.900 -0.038 0.000 1.003 32 Y CA -0.507 57.571 58.100 -0.035 0.000 1.275 32 Y CB 0.554 38.992 38.460 -0.037 0.000 1.097 32 Y HN 0.228 nan 8.280 nan 0.000 0.514 33 E N 4.439 124.525 120.200 -0.189 0.000 2.115 33 E HA 0.585 4.936 4.350 0.002 0.000 0.282 33 E C 0.114 176.635 176.600 -0.131 0.000 0.987 33 E CA 0.006 56.351 56.400 -0.092 0.000 0.797 33 E CB 1.240 30.892 29.700 -0.080 0.000 1.086 33 E HN 0.943 nan 8.360 nan 0.000 0.397 34 G N 2.823 111.630 108.800 0.012 0.000 2.355 34 G HA2 -0.083 3.878 3.960 0.002 0.000 0.619 34 G HA3 -0.083 3.878 3.960 0.002 0.000 0.619 34 G C -1.268 173.733 174.900 0.168 0.000 1.337 34 G CA -0.975 44.148 45.100 0.038 0.000 0.993 34 G HN 0.277 nan 8.290 nan 0.000 0.599 35 E N 1.636 121.918 120.200 0.138 0.000 2.115 35 E HA 0.423 4.774 4.350 0.002 0.000 0.282 35 E C -1.735 174.975 176.600 0.184 0.000 0.987 35 E CA -1.359 55.145 56.400 0.173 0.000 0.797 35 E CB 1.628 31.433 29.700 0.176 0.000 1.086 35 E HN 0.500 nan 8.360 nan 0.000 0.397 36 P HA 0.135 nan 4.420 nan 0.000 0.274 36 P C 0.175 177.527 177.300 0.086 0.000 1.246 36 P CA -0.146 63.035 63.100 0.136 0.000 0.795 36 P CB 1.880 33.596 31.700 0.027 0.000 1.006 37 E N -0.221 119.954 120.200 -0.042 0.000 2.288 37 E HA 0.033 4.384 4.350 0.002 0.000 0.200 37 E C -0.298 176.183 176.600 -0.199 0.000 0.880 37 E CA 0.124 56.399 56.400 -0.209 0.000 0.971 37 E CB 0.306 29.685 29.700 -0.534 0.000 0.954 37 E HN 0.406 nan 8.360 nan 0.000 0.489 38 Y N 0.814 121.135 120.300 0.034 0.000 2.369 38 Y HA 0.395 4.946 4.550 0.002 0.000 0.337 38 Y C -0.547 175.324 175.900 -0.048 0.000 0.961 38 Y CA -1.056 57.039 58.100 -0.009 0.000 1.186 38 Y CB 1.559 40.020 38.460 0.001 0.000 1.139 38 Y HN -0.228 nan 8.280 nan 0.000 0.494 39 V N 3.355 123.279 119.914 0.016 0.000 2.448 39 V HA 0.840 4.961 4.120 0.002 0.000 0.295 39 V C 0.022 176.034 176.094 -0.137 0.000 1.025 39 V CA -0.999 61.200 62.300 -0.169 0.000 0.859 39 V CB 1.326 32.808 31.823 -0.568 0.000 0.988 39 V HN 0.846 nan 8.190 nan 0.000 0.431 40 A N 3.443 126.204 122.820 -0.099 0.000 2.325 40 A HA 0.948 5.269 4.320 0.002 0.000 0.333 40 A C 0.215 177.698 177.584 -0.168 0.000 1.155 40 A CA -0.168 51.818 52.037 -0.086 0.000 0.814 40 A CB 1.548 20.566 19.000 0.029 0.000 1.206 40 A HN 1.096 nan 8.150 nan 0.000 0.482 41 G N -0.352 108.350 108.800 -0.163 0.000 2.482 41 G HA2 0.592 4.552 3.960 0.002 0.000 0.317 41 G HA3 0.592 4.552 3.960 0.002 0.000 0.317 41 G C -1.358 173.415 174.900 -0.213 0.000 1.241 41 G CA -0.489 44.491 45.100 -0.199 0.000 0.967 41 G HN 0.970 nan 8.290 nan 0.000 0.482 42 V N 0.225 119.956 119.914 -0.306 0.000 2.638 42 V HA 0.876 4.997 4.120 0.002 0.000 0.306 42 V C 0.109 176.144 176.094 -0.099 0.000 1.052 42 V CA -0.601 61.559 62.300 -0.234 0.000 0.885 42 V CB 1.215 32.724 31.823 -0.524 0.000 0.999 42 V HN 1.319 nan 8.190 nan 0.000 0.424 43 A N 4.182 126.998 122.820 -0.007 0.000 2.556 43 A HA 1.011 5.332 4.320 0.002 0.000 0.294 43 A C -1.858 175.750 177.584 0.039 0.000 1.091 43 A CA -0.544 51.519 52.037 0.045 0.000 0.704 43 A CB 1.864 20.928 19.000 0.106 0.000 1.300 43 A HN 0.669 nan 8.150 nan 0.000 0.406 44 L N 0.776 122.024 121.223 0.043 0.000 2.388 44 L HA 0.780 5.121 4.340 0.002 0.000 0.264 44 L C 0.363 177.216 176.870 -0.028 0.000 0.998 44 L CA 0.051 54.859 54.840 -0.053 0.000 0.817 44 L CB 2.414 44.402 42.059 -0.118 0.000 1.338 44 L HN 0.994 nan 8.230 nan 0.000 0.414 45 S N 0.265 115.866 115.700 -0.165 0.000 2.667 45 S HA 0.801 5.272 4.470 0.002 0.000 0.292 45 S C -1.195 173.248 174.600 -0.261 0.000 1.126 45 S CA -0.604 57.580 58.200 -0.027 0.000 0.881 45 S CB 1.547 64.756 63.200 0.015 0.000 1.132 45 S HN 0.210 nan 8.310 nan 0.000 0.492 46 F N 1.018 120.985 119.950 0.028 0.000 2.532 46 F HA 0.463 4.991 4.527 0.001 0.000 0.365 46 F C -2.185 173.626 175.800 0.018 0.000 1.112 46 F CA -1.905 56.109 58.000 0.023 0.000 1.082 46 F CB 1.864 40.877 39.000 0.022 0.000 1.319 46 F HN 0.396 nan 8.300 nan 0.000 0.457 47 P HA 0.013 nan 4.420 nan 0.000 0.222 47 P C 0.503 177.858 177.300 0.091 0.000 1.147 47 P CA 0.809 63.955 63.100 0.076 0.000 0.790 47 P CB 0.440 32.159 31.700 0.032 0.000 0.780 48 G N -1.803 107.075 108.800 0.130 0.000 2.692 48 G HA2 0.226 4.186 3.960 0.002 0.000 0.291 48 G HA3 0.226 4.186 3.960 0.002 0.000 0.291 48 G C 0.032 175.018 174.900 0.143 0.000 1.423 48 G CA -0.484 44.680 45.100 0.108 0.000 0.843 48 G HN -0.236 nan 8.290 nan 0.000 0.486 49 K N -0.556 119.897 120.400 0.088 0.000 2.160 49 K HA -0.086 4.235 4.320 0.002 0.000 0.206 49 K C 0.981 177.646 176.600 0.108 0.000 1.047 49 K CA 1.794 58.120 56.287 0.065 0.000 0.930 49 K CB 0.038 32.555 32.500 0.028 0.000 0.720 49 K HN 0.536 nan 8.250 nan 0.000 0.450 50 E N 0.114 120.387 120.200 0.121 0.000 2.789 50 E HA 0.065 4.416 4.350 0.002 0.000 0.208 50 E C -1.078 175.607 176.600 0.142 0.000 0.988 50 E CA -0.111 56.370 56.400 0.134 0.000 1.092 50 E CB 0.945 30.697 29.700 0.087 0.000 1.066 50 E HN 0.209 nan 8.360 nan 0.000 0.465 51 E N 0.535 120.839 120.200 0.173 0.000 2.283 51 E HA 0.414 4.765 4.350 0.002 0.000 0.258 51 E C -0.673 175.960 176.600 0.055 0.000 0.893 51 E CA -0.526 55.932 56.400 0.098 0.000 0.798 51 E CB 1.280 31.016 29.700 0.060 0.000 1.242 51 E HN 0.200 nan 8.360 nan 0.000 0.414 52 G N 3.004 111.744 108.800 -0.100 0.000 2.521 52 G HA2 0.630 4.591 3.960 0.002 0.000 0.323 52 G HA3 0.630 4.591 3.960 0.002 0.000 0.323 52 G C -1.212 173.515 174.900 -0.288 0.000 1.211 52 G CA -0.672 44.148 45.100 -0.467 0.000 0.979 52 G HN 0.486 nan 8.290 nan 0.000 0.490 53 L N 0.590 121.614 121.223 -0.332 0.000 2.504 53 L HA 0.664 5.005 4.340 0.002 0.000 0.265 53 L C -0.133 176.648 176.870 -0.150 0.000 0.975 53 L CA -0.813 53.926 54.840 -0.169 0.000 0.864 53 L CB 1.374 43.368 42.059 -0.108 0.000 1.212 53 L HN 0.682 nan 8.230 nan 0.000 0.416 54 A N 4.815 127.578 122.820 -0.094 0.000 2.301 54 A HA 0.773 5.094 4.320 0.002 0.000 0.312 54 A C -0.928 176.660 177.584 0.006 0.000 1.182 54 A CA -0.393 51.627 52.037 -0.029 0.000 0.826 54 A CB 1.462 20.476 19.000 0.022 0.000 1.134 54 A HN 0.438 nan 8.150 nan 0.000 0.501 55 V N 3.611 123.541 119.914 0.026 0.000 2.656 55 V HA 0.490 4.611 4.120 0.002 0.000 0.307 55 V C -0.441 175.667 176.094 0.023 0.000 1.051 55 V CA -0.259 62.049 62.300 0.012 0.000 0.893 55 V CB 1.665 33.498 31.823 0.016 0.000 0.999 55 V HN 0.775 nan 8.190 nan 0.000 0.426 56 I N 4.183 124.750 120.570 -0.004 0.000 2.498 56 I HA 0.597 4.768 4.170 0.002 0.000 0.290 56 I C -0.954 175.100 176.117 -0.104 0.000 1.032 56 I CA -0.827 60.475 61.300 0.004 0.000 1.073 56 I CB 2.246 40.308 38.000 0.103 0.000 1.251 56 I HN 0.264 nan 8.210 nan 0.000 0.426 57 V N 6.730 126.572 119.914 -0.121 0.000 2.540 57 V HA 0.442 4.563 4.120 0.002 0.000 0.302 57 V C -0.303 175.717 176.094 -0.123 0.000 1.035 57 V CA -0.732 61.462 62.300 -0.177 0.000 0.873 57 V CB 2.370 34.076 31.823 -0.194 0.000 0.992 57 V HN 0.375 nan 8.190 nan 0.000 0.428 58 V N 6.274 126.111 119.914 -0.128 0.000 2.384 58 V HA 0.523 4.644 4.120 0.002 0.000 0.287 58 V C -0.214 175.845 176.094 -0.059 0.000 1.020 58 V CA -0.372 61.871 62.300 -0.094 0.000 0.850 58 V CB 1.540 33.282 31.823 -0.134 0.000 0.987 58 V HN 0.620 nan 8.190 nan 0.000 0.436 59 L N 3.601 124.810 121.223 -0.024 0.000 2.330 59 L HA 0.629 4.970 4.340 0.002 0.000 0.271 59 L C 0.092 176.998 176.870 0.060 0.000 1.013 59 L CA -0.624 54.227 54.840 0.020 0.000 0.816 59 L CB 2.182 44.267 42.059 0.044 0.000 1.287 59 L HN 0.631 nan 8.230 nan 0.000 0.435 60 E N 1.281 121.522 120.200 0.067 0.000 2.227 60 E HA 0.206 4.557 4.350 0.002 0.000 0.282 60 E C -1.823 174.744 176.600 -0.056 0.000 1.015 60 E CA -0.457 55.989 56.400 0.077 0.000 0.823 60 E CB 1.231 30.977 29.700 0.077 0.000 1.081 60 E HN 0.437 nan 8.360 nan 0.000 0.396 61 Y N 5.564 125.736 120.300 -0.214 0.000 2.409 61 Y HA 0.386 4.936 4.550 0.002 0.000 0.339 61 Y C -1.866 173.898 175.900 -0.227 0.000 1.033 61 Y CA -2.168 55.724 58.100 -0.347 0.000 1.094 61 Y CB 1.847 40.148 38.460 -0.264 0.000 1.210 61 Y HN 0.466 nan 8.280 nan 0.000 0.456 62 P HA 0.014 nan 4.420 nan 0.000 0.257 62 P C 0.555 177.378 177.300 -0.794 0.000 1.281 62 P CA 0.630 62.843 63.100 -1.478 0.000 0.826 62 P CB 0.244 31.154 31.700 -1.317 0.000 1.237 63 S N -0.608 114.844 115.700 -0.412 0.000 2.447 63 S HA -0.116 4.355 4.470 0.002 0.000 0.233 63 S C 0.928 175.559 174.600 0.051 0.000 1.006 63 S CA 0.154 58.277 58.200 -0.129 0.000 0.957 63 S CB -1.313 61.849 63.200 -0.062 0.000 0.773 63 S HN 0.052 nan 8.310 nan 0.000 0.507 64 F N 0.565 120.512 119.950 -0.005 0.000 2.953 64 F HA -0.168 4.360 4.527 0.001 0.000 0.292 64 F C 0.517 176.329 175.800 0.020 0.000 0.747 64 F CA 0.529 58.544 58.000 0.026 0.000 1.222 64 F CB -2.163 36.857 39.000 0.033 0.000 1.457 64 F HN 0.218 nan 8.300 nan 0.000 0.383 65 K N 0.879 121.355 120.400 0.126 0.000 2.237 65 K HA 0.471 4.792 4.320 0.002 0.000 0.270 65 K C 0.517 177.160 176.600 0.073 0.000 1.015 65 K CA -0.533 55.810 56.287 0.093 0.000 0.949 65 K CB 0.886 33.421 32.500 0.057 0.000 0.976 65 K HN 0.116 nan 8.250 nan 0.000 0.472 66 I N 4.870 125.476 120.570 0.060 0.000 2.436 66 I HA -0.055 4.116 4.170 0.002 0.000 0.289 66 I C 1.154 177.266 176.117 -0.008 0.000 1.083 66 I CA 0.089 61.402 61.300 0.022 0.000 1.372 66 I CB 0.335 38.353 38.000 0.030 0.000 1.408 66 I HN 0.503 nan 8.210 nan 0.000 0.516 67 L N 5.100 126.302 121.223 -0.034 0.000 2.408 67 L HA 0.299 4.640 4.340 0.002 0.000 0.215 67 L C 0.761 177.567 176.870 -0.105 0.000 1.081 67 L CA 0.482 55.285 54.840 -0.061 0.000 0.840 67 L CB 0.053 42.067 42.059 -0.074 0.000 1.002 67 L HN 0.648 nan 8.230 nan 0.000 0.468 68 E N -0.202 119.920 120.200 -0.131 0.000 2.388 68 E HA 0.457 4.808 4.350 0.002 0.000 0.282 68 E C -1.921 174.562 176.600 -0.195 0.000 1.026 68 E CA -0.422 55.884 56.400 -0.156 0.000 0.820 68 E CB 2.708 32.301 29.700 -0.179 0.000 1.226 68 E HN -0.231 nan 8.360 nan 0.000 0.432 69 V N 3.020 122.812 119.914 -0.203 0.000 2.733 69 V HA 0.601 4.722 4.120 0.002 0.000 0.306 69 V C -0.444 175.543 176.094 -0.178 0.000 1.084 69 V CA -0.654 61.490 62.300 -0.259 0.000 0.905 69 V CB 1.593 33.161 31.823 -0.425 0.000 1.010 69 V HN 0.590 nan 8.190 nan 0.000 0.424 70 V N 1.408 121.230 119.914 -0.153 0.000 3.159 70 V HA 1.092 5.213 4.120 0.002 0.000 0.308 70 V C -0.456 175.593 176.094 -0.074 0.000 1.190 70 V CA -0.398 61.838 62.300 -0.106 0.000 1.037 70 V CB 2.104 33.859 31.823 -0.114 0.000 1.060 70 V HN 1.219 nan 8.190 nan 0.000 0.437 71 S N 0.559 116.228 115.700 -0.052 0.000 2.625 71 S HA 0.886 5.357 4.470 0.002 0.000 0.271 71 S C -1.180 173.401 174.600 -0.033 0.000 1.161 71 S CA -0.474 57.706 58.200 -0.033 0.000 0.820 71 S CB 2.193 65.380 63.200 -0.022 0.000 1.137 71 S HN 1.646 nan 8.310 nan 0.000 0.470 72 E N -0.041 120.140 120.200 -0.033 0.000 2.343 72 E HA 0.461 4.812 4.350 0.002 0.000 0.286 72 E C -1.632 174.940 176.600 -0.047 0.000 0.915 72 E CA -0.280 56.097 56.400 -0.037 0.000 0.784 72 E CB 1.529 31.204 29.700 -0.041 0.000 1.251 72 E HN 0.677 nan 8.360 nan 0.000 0.407 73 R N 2.227 122.703 120.500 -0.040 0.000 2.407 73 R HA 0.875 5.216 4.340 0.002 0.000 0.303 73 R C -0.132 176.146 176.300 -0.036 0.000 0.981 73 R CA -0.644 55.428 56.100 -0.046 0.000 0.905 73 R CB 1.992 32.274 30.300 -0.030 0.000 1.099 73 R HN 0.554 nan 8.270 nan 0.000 0.459 74 G N 0.742 109.517 108.800 -0.041 0.000 2.601 74 G HA2 0.119 4.080 3.960 0.002 0.000 0.291 74 G HA3 0.119 4.080 3.960 0.002 0.000 0.291 74 G C -1.576 173.323 174.900 -0.001 0.000 1.456 74 G CA -0.794 44.295 45.100 -0.019 0.000 0.804 74 G HN 0.560 nan 8.290 nan 0.000 0.499 75 E N 0.060 120.273 120.200 0.021 0.000 2.415 75 E HA 0.225 4.576 4.350 0.002 0.000 0.263 75 E C -0.402 176.239 176.600 0.067 0.000 0.995 75 E CA -0.108 56.321 56.400 0.049 0.000 0.915 75 E CB 0.398 30.129 29.700 0.052 0.000 0.951 75 E HN 0.167 nan 8.360 nan 0.000 0.449 76 I N 5.732 126.369 120.570 0.113 0.000 2.411 76 I HA 0.041 4.212 4.170 0.002 0.000 0.284 76 I C 1.143 177.364 176.117 0.173 0.000 1.012 76 I CA -0.215 61.185 61.300 0.166 0.000 1.119 76 I CB 0.978 39.154 38.000 0.293 0.000 1.261 76 I HN 0.750 nan 8.210 nan 0.000 0.448 77 T N 2.769 117.426 114.554 0.171 0.000 3.023 77 T HA 0.160 4.510 4.350 0.002 0.000 0.249 77 T C 0.621 175.414 174.700 0.155 0.000 1.050 77 T CA 0.137 62.324 62.100 0.144 0.000 1.088 77 T CB -0.068 68.876 68.868 0.128 0.000 0.946 77 T HN 0.150 nan 8.240 nan 0.000 0.480 78 F N 5.661 125.672 119.950 0.101 0.000 2.543 78 F HA 0.357 4.885 4.527 0.002 0.000 0.375 78 F C -1.898 173.957 175.800 0.092 0.000 1.075 78 F CA -2.343 55.721 58.000 0.106 0.000 1.225 78 F CB 0.740 39.828 39.000 0.147 0.000 1.099 78 F HN 0.059 nan 8.300 nan 0.000 0.561 79 P HA -0.042 nan 4.420 nan 0.000 0.274 79 P C -1.297 176.079 177.300 0.125 0.000 1.231 79 P CA -0.154 62.908 63.100 -0.063 0.000 0.790 79 P CB 0.522 32.101 31.700 -0.203 0.000 0.951 80 Y N 3.218 123.539 120.300 0.035 0.000 2.496 80 Y HA 0.347 4.898 4.550 0.001 0.000 0.334 80 Y C -0.289 175.653 175.900 0.070 0.000 1.080 80 Y CA 0.166 58.311 58.100 0.075 0.000 1.355 80 Y CB -0.179 38.275 38.460 -0.010 0.000 1.193 80 Y HN 0.160 nan 8.280 nan 0.000 0.523 81 I N 9.254 129.456 120.570 -0.614 0.000 2.512 81 I HA 0.310 4.480 4.170 0.002 0.000 0.287 81 I C -2.477 173.255 176.117 -0.642 0.000 1.069 81 I CA -2.368 58.638 61.300 -0.489 0.000 1.056 81 I CB 2.097 40.022 38.000 -0.124 0.000 1.229 81 I HN 0.513 nan 8.210 nan 0.000 0.429 82 P HA 0.072 nan 4.420 nan 0.000 0.261 82 P C 0.871 178.079 177.300 -0.154 0.000 1.183 82 P CA 0.957 63.882 63.100 -0.292 0.000 0.761 82 P CB 0.553 32.191 31.700 -0.103 0.000 0.785 83 G N 2.682 111.444 108.800 -0.063 0.000 2.234 83 G HA2 -0.234 3.727 3.960 0.002 0.000 0.235 83 G HA3 -0.234 3.727 3.960 0.002 0.000 0.235 83 G C 0.361 175.399 174.900 0.231 0.000 0.997 83 G CA -0.140 44.967 45.100 0.012 0.000 0.623 83 G HN 0.499 nan 8.290 nan 0.000 0.514 84 L N 0.774 122.064 121.223 0.111 0.000 3.141 84 L HA 0.426 4.766 4.340 0.002 0.000 0.267 84 L C 1.969 178.952 176.870 0.188 0.000 1.281 84 L CA -0.374 54.583 54.840 0.195 0.000 1.037 84 L CB 0.581 42.724 42.059 0.139 0.000 1.407 84 L HN 0.178 nan 8.230 nan 0.000 0.566 85 L N 1.210 122.519 121.223 0.143 0.000 2.127 85 L HA -0.163 4.178 4.340 0.002 0.000 0.211 85 L C 2.570 179.451 176.870 0.018 0.000 1.089 85 L CA 2.201 57.125 54.840 0.140 0.000 0.757 85 L CB -0.283 41.878 42.059 0.171 0.000 0.899 85 L HN 0.344 nan 8.230 nan 0.000 0.434 86 A N -1.101 121.692 122.820 -0.044 0.000 1.972 86 A HA -0.192 4.129 4.320 0.002 0.000 0.219 86 A C 1.915 179.158 177.584 -0.569 0.000 1.169 86 A CA 1.754 53.577 52.037 -0.358 0.000 0.635 86 A CB -1.014 17.724 19.000 -0.436 0.000 0.810 86 A HN 0.471 nan 8.150 nan 0.000 0.446 87 F N -0.831 118.905 119.950 -0.356 0.000 2.802 87 F HA 0.132 4.660 4.527 0.002 0.000 0.300 87 F C 2.220 177.652 175.800 -0.614 0.000 1.168 87 F CA 1.055 58.701 58.000 -0.590 0.000 1.433 87 F CB -0.092 38.275 39.000 -1.056 0.000 1.115 87 F HN 0.237 nan 8.300 nan 0.000 0.582 88 R N 0.439 120.853 120.500 -0.143 0.000 2.102 88 R HA 0.069 4.410 4.340 0.002 0.000 0.208 88 R C 1.532 177.842 176.300 0.016 0.000 1.131 88 R CA 0.814 56.993 56.100 0.131 0.000 1.054 88 R CB 0.087 30.586 30.300 0.332 0.000 0.954 88 R HN 0.199 nan 8.270 nan 0.000 0.465 89 E N -0.689 119.467 120.200 -0.072 0.000 2.431 89 E HA 0.111 4.462 4.350 0.002 0.000 0.200 89 E C 1.624 178.047 176.600 -0.296 0.000 0.995 89 E CA 0.395 56.733 56.400 -0.104 0.000 0.915 89 E CB 0.601 30.304 29.700 0.004 0.000 0.930 89 E HN 0.478 nan 8.360 nan 0.000 0.496 90 G N 3.124 111.567 108.800 -0.595 0.000 2.459 90 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 90 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 90 G C -0.767 173.605 174.900 -0.881 0.000 1.183 90 G CA 0.724 45.300 45.100 -0.873 0.000 0.776 90 G HN 0.192 nan 8.290 nan 0.000 0.552 91 P HA -0.108 nan 4.420 nan 0.000 0.215 91 P C 2.034 179.100 177.300 -0.391 0.000 1.157 91 P CA 0.710 63.310 63.100 -0.834 0.000 0.874 91 P CB -0.121 31.154 31.700 -0.708 0.000 0.790 92 L N -1.435 119.623 121.223 -0.275 0.000 2.093 92 L HA -0.100 4.241 4.340 0.002 0.000 0.208 92 L C 2.214 179.018 176.870 -0.111 0.000 1.085 92 L CA 1.609 56.358 54.840 -0.153 0.000 0.755 92 L CB -1.520 40.465 42.059 -0.123 0.000 0.904 92 L HN -0.110 nan 8.230 nan 0.000 0.435 93 F N -0.205 119.619 119.950 -0.209 0.000 2.095 93 F HA -0.215 4.313 4.527 0.001 0.000 0.298 93 F C 1.974 177.722 175.800 -0.086 0.000 1.104 93 F CA 1.801 59.730 58.000 -0.118 0.000 1.232 93 F CB -0.659 38.277 39.000 -0.108 0.000 0.987 93 F HN 0.056 nan 8.300 nan 0.000 0.475 94 L N 0.023 120.776 121.223 -0.783 0.000 2.131 94 L HA -0.207 4.133 4.340 0.002 0.000 0.210 94 L C 2.460 179.106 176.870 -0.373 0.000 1.092 94 L CA 1.462 55.773 54.840 -0.883 0.000 0.759 94 L CB -0.684 40.895 42.059 -0.800 0.000 0.903 94 L HN 0.100 nan 8.230 nan 0.000 0.435 95 K N 0.189 120.457 120.400 -0.220 0.000 2.097 95 K HA -0.084 4.237 4.320 0.002 0.000 0.205 95 K C 2.064 178.623 176.600 -0.069 0.000 1.050 95 K CA 1.370 57.613 56.287 -0.072 0.000 0.938 95 K CB -0.260 32.202 32.500 -0.062 0.000 0.718 95 K HN 0.261 nan 8.250 nan 0.000 0.442 96 A N 0.001 122.755 122.820 -0.111 0.000 1.897 96 A HA -0.144 4.177 4.320 0.002 0.000 0.215 96 A C 2.061 179.602 177.584 -0.073 0.000 1.181 96 A CA 1.069 53.066 52.037 -0.068 0.000 0.620 96 A CB -0.989 18.003 19.000 -0.014 0.000 0.821 96 A HN 0.622 nan 8.150 nan 0.000 0.443 97 W N 1.249 122.314 121.300 -0.391 0.000 2.321 97 W HA -0.222 4.439 4.660 0.001 0.000 0.306 97 W C 1.645 178.090 176.519 -0.123 0.000 1.217 97 W CA 2.103 59.244 57.345 -0.340 0.000 1.257 97 W CB -0.235 28.817 29.460 -0.681 0.000 1.145 97 W HN 0.555 nan 8.180 nan 0.000 0.509 98 E N -0.007 120.238 120.200 0.075 0.000 2.171 98 E HA -0.249 4.102 4.350 0.002 0.000 0.197 98 E C 2.034 178.592 176.600 -0.070 0.000 0.997 98 E CA 1.579 58.024 56.400 0.074 0.000 0.810 98 E CB -0.162 29.616 29.700 0.131 0.000 0.738 98 E HN 0.305 nan 8.360 nan 0.000 0.467 99 K N 0.139 120.477 120.400 -0.104 0.000 2.243 99 K HA 0.001 4.322 4.320 0.002 0.000 0.201 99 K C 0.484 176.970 176.600 -0.190 0.000 1.051 99 K CA -0.149 56.065 56.287 -0.122 0.000 0.970 99 K CB 0.070 32.513 32.500 -0.094 0.000 0.755 99 K HN 0.021 nan 8.250 nan 0.000 0.465 100 L N 1.621 122.665 121.223 -0.298 0.000 2.540 100 L HA -0.059 4.282 4.340 0.002 0.000 0.276 100 L C 1.309 177.968 176.870 -0.351 0.000 1.212 100 L CA 0.656 55.267 54.840 -0.381 0.000 0.893 100 L CB 0.518 42.195 42.059 -0.637 0.000 1.138 100 L HN -0.024 nan 8.230 nan 0.000 0.491 101 R N 1.430 121.764 120.500 -0.277 0.000 2.146 101 R HA 0.145 4.486 4.340 0.002 0.000 0.206 101 R C 0.089 176.246 176.300 -0.239 0.000 1.049 101 R CA 0.366 56.333 56.100 -0.222 0.000 1.029 101 R CB 0.342 30.540 30.300 -0.171 0.000 0.949 101 R HN 0.749 nan 8.270 nan 0.000 0.471 102 T N 1.641 116.024 114.554 -0.284 0.000 2.851 102 T HA 0.086 4.437 4.350 0.002 0.000 0.298 102 T C -0.397 174.142 174.700 -0.269 0.000 0.977 102 T CA -0.076 61.833 62.100 -0.319 0.000 1.126 102 T CB 1.348 69.959 68.868 -0.428 0.000 0.916 102 T HN 0.015 nan 8.240 nan 0.000 0.529 103 K N 4.799 125.107 120.400 -0.153 0.000 2.250 103 K HA 0.275 4.596 4.320 0.002 0.000 0.280 103 K C -2.447 174.222 176.600 0.115 0.000 1.098 103 K CA -1.952 54.327 56.287 -0.012 0.000 0.916 103 K CB 0.308 32.848 32.500 0.067 0.000 1.209 103 K HN 0.274 nan 8.250 nan 0.000 0.461 104 P HA 0.014 nan 4.420 nan 0.000 0.269 104 P C -0.294 177.168 177.300 0.269 0.000 1.215 104 P CA -0.187 63.050 63.100 0.228 0.000 0.780 104 P CB 0.684 32.526 31.700 0.236 0.000 0.898 105 D N -0.222 120.327 120.400 0.247 0.000 2.305 105 D HA 0.068 4.709 4.640 0.002 0.000 0.206 105 D C 0.243 176.689 176.300 0.244 0.000 0.974 105 D CA 0.930 55.083 54.000 0.254 0.000 0.871 105 D CB 0.520 41.468 40.800 0.247 0.000 0.947 105 D HN 0.080 nan 8.370 nan 0.000 0.516 106 V N 0.445 120.448 119.914 0.149 0.000 3.000 106 V HA 0.326 4.447 4.120 0.002 0.000 0.300 106 V C -1.736 174.401 176.094 0.072 0.000 1.251 106 V CA -0.679 61.673 62.300 0.087 0.000 0.972 106 V CB 2.538 34.315 31.823 -0.077 0.000 1.065 106 V HN -0.250 nan 8.190 nan 0.000 0.431 107 V N 6.092 126.059 119.914 0.089 0.000 2.540 107 V HA 0.611 4.732 4.120 0.002 0.000 0.302 107 V C -0.417 175.626 176.094 -0.085 0.000 1.035 107 V CA -0.650 61.637 62.300 -0.021 0.000 0.873 107 V CB 1.905 33.747 31.823 0.031 0.000 0.992 107 V HN 0.682 nan 8.190 nan 0.000 0.428 108 V N 5.054 124.827 119.914 -0.234 0.000 2.435 108 V HA 0.575 4.696 4.120 0.002 0.000 0.290 108 V C -0.591 175.278 176.094 -0.376 0.000 1.030 108 V CA -0.382 61.837 62.300 -0.134 0.000 0.881 108 V CB 1.315 33.117 31.823 -0.034 0.000 0.983 108 V HN 0.652 nan 8.190 nan 0.000 0.445 109 F N 1.194 121.097 119.950 -0.078 0.000 2.556 109 F HA 0.518 5.046 4.527 0.002 0.000 0.327 109 F C 0.374 176.137 175.800 -0.062 0.000 1.059 109 F CA -0.991 56.935 58.000 -0.123 0.000 0.953 109 F CB 1.253 40.129 39.000 -0.207 0.000 1.227 109 F HN 0.379 nan 8.300 nan 0.000 0.478 110 D N 1.283 121.761 120.400 0.129 0.000 2.277 110 D HA 0.509 5.150 4.640 0.002 0.000 0.249 110 D C 0.447 176.805 176.300 0.097 0.000 1.134 110 D CA 0.669 54.720 54.000 0.085 0.000 0.863 110 D CB 1.158 41.990 40.800 0.054 0.000 1.143 110 D HN 0.819 nan 8.370 nan 0.000 0.458 111 G N 1.855 110.708 108.800 0.087 0.000 2.408 111 G HA2 -0.072 3.889 3.960 0.002 0.000 0.682 111 G HA3 -0.072 3.889 3.960 0.002 0.000 0.682 111 G C -0.878 174.074 174.900 0.087 0.000 1.303 111 G CA -0.941 44.209 45.100 0.083 0.000 0.966 111 G HN 0.302 nan 8.290 nan 0.000 0.560 112 Q N -0.329 119.525 119.800 0.090 0.000 2.318 112 Q HA 0.616 4.957 4.340 0.002 0.000 0.222 112 Q C 0.987 177.026 176.000 0.064 0.000 1.003 112 Q CA 0.235 56.098 55.803 0.100 0.000 0.936 112 Q CB 1.108 29.930 28.738 0.141 0.000 1.204 112 Q HN 1.200 nan 8.270 nan 0.000 0.524 113 G N -0.337 108.505 108.800 0.069 0.000 2.542 113 G HA2 0.096 4.057 3.960 0.002 0.000 0.208 113 G HA3 0.096 4.057 3.960 0.002 0.000 0.208 113 G C 0.742 175.669 174.900 0.045 0.000 1.976 113 G CA -0.236 44.882 45.100 0.029 0.000 0.722 113 G HN 0.491 nan 8.290 nan 0.000 0.798 114 L N 1.069 122.332 121.223 0.066 0.000 2.093 114 L HA 0.234 4.575 4.340 0.002 0.000 0.208 114 L C 2.052 179.009 176.870 0.145 0.000 1.085 114 L CA 1.046 55.935 54.840 0.082 0.000 0.755 114 L CB -0.222 41.879 42.059 0.071 0.000 0.904 114 L HN 0.276 nan 8.230 nan 0.000 0.435 115 A N 0.170 123.091 122.820 0.169 0.000 3.030 115 A HA 0.056 4.377 4.320 0.002 0.000 0.273 115 A C -0.216 177.535 177.584 0.278 0.000 1.841 115 A CA 0.075 52.259 52.037 0.245 0.000 1.479 115 A CB -1.021 18.103 19.000 0.208 0.000 1.048 115 A HN 0.552 nan 8.150 nan 0.000 0.612 116 H N 1.030 120.143 119.070 0.070 0.000 2.930 116 H HA 0.330 4.887 4.556 0.001 0.000 0.371 116 H C -2.599 172.421 175.328 -0.513 0.000 1.169 116 H CA -1.569 54.421 56.048 -0.097 0.000 1.157 116 H CB 2.390 32.118 29.762 -0.057 0.000 1.789 116 H HN 0.130 nan 8.280 nan 0.000 0.547 117 P HA -0.091 nan 4.420 nan 0.000 0.216 117 P C 0.433 177.390 177.300 -0.571 0.000 1.150 117 P CA 1.602 63.978 63.100 -1.206 0.000 0.843 117 P CB 0.216 31.476 31.700 -0.734 0.000 0.787 118 R N -1.208 119.225 120.500 -0.111 0.000 2.586 118 R HA 0.173 4.514 4.340 0.002 0.000 0.336 118 R C -0.120 176.247 176.300 0.112 0.000 1.060 118 R CA -0.326 55.808 56.100 0.056 0.000 1.079 118 R CB 0.191 30.556 30.300 0.109 0.000 1.317 118 R HN -0.152 nan 8.270 nan 0.000 0.568 119 K N 0.367 120.841 120.400 0.123 0.000 3.071 119 K HA -0.190 4.131 4.320 0.002 0.000 0.265 119 K C -0.588 175.992 176.600 -0.034 0.000 1.060 119 K CA 0.663 56.986 56.287 0.061 0.000 0.767 119 K CB -1.316 31.205 32.500 0.034 0.000 1.241 119 K HN 0.247 nan 8.250 nan 0.000 0.486 120 L N -1.026 120.062 121.223 -0.224 0.000 2.392 120 L HA 0.362 4.703 4.340 0.002 0.000 0.262 120 L C 0.445 176.857 176.870 -0.763 0.000 1.498 120 L CA -0.067 54.535 54.840 -0.397 0.000 0.820 120 L CB 0.940 42.819 42.059 -0.300 0.000 0.990 120 L HN 0.232 nan 8.230 nan 0.000 0.520 121 G N 0.428 108.944 108.800 -0.473 0.000 2.599 121 G HA2 0.209 4.169 3.960 0.002 0.000 0.264 121 G HA3 0.209 4.169 3.960 0.002 0.000 0.264 121 G C 1.042 175.837 174.900 -0.175 0.000 1.200 121 G CA -0.110 44.826 45.100 -0.273 0.000 0.896 121 G HN 0.566 nan 8.290 nan 0.000 0.536 122 I N 0.511 121.001 120.570 -0.133 0.000 2.143 122 I HA -0.358 3.813 4.170 0.002 0.000 0.245 122 I C 2.839 178.686 176.117 -0.450 0.000 1.068 122 I CA 2.293 63.435 61.300 -0.264 0.000 1.326 122 I CB 0.004 37.851 38.000 -0.256 0.000 1.028 122 I HN 0.510 nan 8.210 nan 0.000 0.412 123 A N -0.544 122.055 122.820 -0.368 0.000 1.940 123 A HA -0.224 4.097 4.320 0.002 0.000 0.219 123 A C 2.367 179.794 177.584 -0.262 0.000 1.176 123 A CA 2.321 54.109 52.037 -0.414 0.000 0.631 123 A CB -0.845 18.120 19.000 -0.058 0.000 0.814 123 A HN 0.560 nan 8.150 nan 0.000 0.446 124 S N -1.688 113.929 115.700 -0.138 0.000 2.357 124 S HA -0.127 4.344 4.470 0.002 0.000 0.221 124 S C 1.847 176.413 174.600 -0.058 0.000 1.031 124 S CA 1.163 59.329 58.200 -0.056 0.000 0.982 124 S CB -0.595 62.571 63.200 -0.058 0.000 0.853 124 S HN 0.831 nan 8.310 nan 0.000 0.458 125 H N 0.732 119.677 119.070 -0.209 0.000 2.290 125 H HA -0.061 4.496 4.556 0.001 0.000 0.298 125 H C 2.043 177.255 175.328 -0.193 0.000 1.087 125 H CA 1.521 57.468 56.048 -0.169 0.000 1.291 125 H CB -0.015 29.627 29.762 -0.201 0.000 1.369 125 H HN 0.188 nan 8.280 nan 0.000 0.492 126 M N -0.035 119.402 119.600 -0.272 0.000 2.213 126 M HA -0.080 4.401 4.480 0.002 0.000 0.263 126 M C 2.638 178.864 176.300 -0.124 0.000 1.062 126 M CA 1.150 56.226 55.300 -0.375 0.000 1.105 126 M CB -1.251 30.788 32.600 -0.935 0.000 1.385 126 M HN 0.480 nan 8.290 nan 0.000 0.417 127 G N 0.360 109.106 108.800 -0.090 0.000 2.418 127 G HA2 -0.159 3.801 3.960 0.002 0.000 0.217 127 G HA3 -0.159 3.801 3.960 0.002 0.000 0.217 127 G C 1.693 176.646 174.900 0.087 0.000 1.158 127 G CA 0.465 45.616 45.100 0.084 0.000 0.771 127 G HN 0.420 nan 8.290 nan 0.000 0.545 128 L N -0.903 120.294 121.223 -0.042 0.000 2.083 128 L HA 0.020 4.361 4.340 0.002 0.000 0.209 128 L C 2.656 179.581 176.870 0.092 0.000 1.083 128 L CA 0.637 55.392 54.840 -0.143 0.000 0.752 128 L CB -0.382 41.607 42.059 -0.116 0.000 0.899 128 L HN 0.090 nan 8.230 nan 0.000 0.433 129 F N 0.352 120.285 119.950 -0.029 0.000 2.128 129 F HA -0.140 4.388 4.527 0.001 0.000 0.295 129 F C 2.294 178.123 175.800 0.049 0.000 1.100 129 F CA 1.391 59.407 58.000 0.027 0.000 1.260 129 F CB -0.357 38.642 39.000 -0.002 0.000 1.009 129 F HN 0.006 nan 8.300 nan 0.000 0.476 130 I N -2.252 118.404 120.570 0.143 0.000 3.578 130 I HA 0.102 4.273 4.170 0.002 0.000 0.295 130 I C -0.080 176.148 176.117 0.186 0.000 1.280 130 I CA 0.343 61.681 61.300 0.063 0.000 1.347 130 I CB -0.756 37.019 38.000 -0.375 0.000 1.051 130 I HN 0.109 nan 8.210 nan 0.000 0.460 131 E N 1.999 122.316 120.200 0.195 0.000 2.252 131 E HA -0.170 4.181 4.350 0.002 0.000 0.218 131 E C -0.525 176.219 176.600 0.241 0.000 1.253 131 E CA 0.410 56.955 56.400 0.241 0.000 0.705 131 E CB -1.396 28.415 29.700 0.185 0.000 1.172 131 E HN 0.648 nan 8.360 nan 0.000 0.369 132 I N -0.770 119.949 120.570 0.249 0.000 2.802 132 I HA 0.283 4.454 4.170 0.002 0.000 0.298 132 I C -2.471 173.774 176.117 0.214 0.000 1.176 132 I CA -2.663 58.778 61.300 0.234 0.000 1.025 132 I CB 2.345 40.518 38.000 0.287 0.000 1.243 132 I HN -0.231 nan 8.210 nan 0.000 0.424 133 P HA 0.003 nan 4.420 nan 0.000 0.260 133 P C -0.809 176.590 177.300 0.166 0.000 1.172 133 P CA 0.325 63.530 63.100 0.174 0.000 0.760 133 P CB 0.219 32.084 31.700 0.275 0.000 0.773 134 T N 1.266 115.913 114.554 0.156 0.000 2.907 134 T HA 0.802 5.153 4.350 0.002 0.000 0.292 134 T C -0.509 174.274 174.700 0.138 0.000 1.043 134 T CA -0.820 61.392 62.100 0.187 0.000 1.003 134 T CB 1.119 70.120 68.868 0.222 0.000 1.084 134 T HN 0.106 nan 8.240 nan 0.000 0.483 135 I N 0.860 121.528 120.570 0.163 0.000 2.582 135 I HA 0.603 4.774 4.170 0.002 0.000 0.292 135 I C 0.338 176.547 176.117 0.153 0.000 1.066 135 I CA -1.146 60.223 61.300 0.115 0.000 1.053 135 I CB 2.455 40.501 38.000 0.077 0.000 1.241 135 I HN 0.978 nan 8.210 nan 0.000 0.421 136 G N 4.973 113.840 108.800 0.112 0.000 2.384 136 G HA2 0.574 4.535 3.960 0.002 0.000 0.316 136 G HA3 0.574 4.535 3.960 0.002 0.000 0.316 136 G C -0.926 174.035 174.900 0.103 0.000 1.160 136 G CA -0.312 44.858 45.100 0.117 0.000 0.936 136 G HN 0.316 nan 8.290 nan 0.000 0.455 137 V N 2.301 122.277 119.914 0.104 0.000 2.334 137 V HA 0.660 4.781 4.120 0.002 0.000 0.281 137 V C 0.460 176.616 176.094 0.103 0.000 1.016 137 V CA -0.683 61.674 62.300 0.095 0.000 0.832 137 V CB 0.869 32.738 31.823 0.077 0.000 0.999 137 V HN 1.006 nan 8.190 nan 0.000 0.439 138 A N 4.320 127.224 122.820 0.139 0.000 2.325 138 A HA 0.677 4.998 4.320 0.002 0.000 0.333 138 A C 0.647 178.338 177.584 0.179 0.000 1.155 138 A CA -0.635 51.475 52.037 0.122 0.000 0.814 138 A CB 1.104 20.149 19.000 0.075 0.000 1.206 138 A HN 0.802 nan 8.150 nan 0.000 0.482 139 K N 0.290 120.750 120.400 0.100 0.000 2.444 139 K HA 0.110 4.431 4.320 0.002 0.000 0.193 139 K C 0.205 176.866 176.600 0.103 0.000 1.024 139 K CA 0.887 57.246 56.287 0.121 0.000 1.077 139 K CB 0.098 32.624 32.500 0.043 0.000 0.833 139 K HN 0.783 nan 8.250 nan 0.000 0.517 140 S N -0.426 115.216 115.700 -0.096 0.000 2.596 140 S HA 0.332 4.803 4.470 0.002 0.000 0.270 140 S C -1.128 172.937 174.600 -0.891 0.000 1.155 140 S CA -1.204 56.749 58.200 -0.410 0.000 0.827 140 S CB 1.981 65.075 63.200 -0.177 0.000 1.130 140 S HN 0.127 nan 8.310 nan 0.000 0.467 141 R N 0.480 120.308 120.500 -1.120 0.000 2.340 141 R HA 0.475 4.816 4.340 0.002 0.000 0.300 141 R C 0.203 176.324 176.300 -0.297 0.000 1.069 141 R CA -0.547 55.023 56.100 -0.883 0.000 0.984 141 R CB 0.859 30.783 30.300 -0.627 0.000 1.003 141 R HN 0.760 nan 8.270 nan 0.000 0.459 142 L N 4.978 126.116 121.223 -0.141 0.000 2.445 142 L HA 0.326 4.667 4.340 0.002 0.000 0.207 142 L C -0.852 176.089 176.870 0.120 0.000 1.053 142 L CA 0.827 55.669 54.840 0.004 0.000 0.841 142 L CB 0.170 42.253 42.059 0.040 0.000 1.074 142 L HN 0.671 nan 8.230 nan 0.000 0.479 143 Y N -0.432 119.855 120.300 -0.023 0.000 2.571 143 Y HA 0.581 5.131 4.550 0.002 0.000 0.341 143 Y C -0.051 175.901 175.900 0.086 0.000 1.076 143 Y CA -0.378 57.734 58.100 0.020 0.000 1.029 143 Y CB 1.497 39.955 38.460 -0.003 0.000 1.308 143 Y HN 0.323 nan 8.280 nan 0.000 0.461 144 G N 1.759 110.253 108.800 -0.511 0.000 2.662 144 G HA2 0.275 4.236 3.960 0.002 0.000 0.686 144 G HA3 0.275 4.236 3.960 0.002 0.000 0.686 144 G C -0.934 173.999 174.900 0.056 0.000 1.271 144 G CA -0.519 44.447 45.100 -0.222 0.000 0.816 144 G HN 1.246 nan 8.290 nan 0.000 0.608 145 T N -1.541 113.113 114.554 0.166 0.000 2.932 145 T HA 0.965 5.316 4.350 0.002 0.000 0.289 145 T C -0.244 174.749 174.700 0.489 0.000 1.039 145 T CA 0.050 62.308 62.100 0.264 0.000 1.024 145 T CB 2.278 71.205 68.868 0.099 0.000 1.090 145 T HN 2.117 nan 8.240 nan 0.000 0.496 146 F N -1.552 118.501 119.950 0.171 0.000 2.741 146 F HA 0.678 5.205 4.527 0.001 0.000 0.311 146 F C -1.730 174.151 175.800 0.135 0.000 1.149 146 F CA -1.450 56.676 58.000 0.210 0.000 0.930 146 F CB 1.459 40.593 39.000 0.223 0.000 1.312 146 F HN 0.570 nan 8.300 nan 0.000 0.450 147 K N 2.466 122.899 120.400 0.055 0.000 2.265 147 K HA 0.434 4.755 4.320 0.002 0.000 0.267 147 K C -0.799 175.818 176.600 0.028 0.000 0.994 147 K CA -0.826 55.406 56.287 -0.091 0.000 0.860 147 K CB 1.649 34.146 32.500 -0.005 0.000 1.099 147 K HN 0.932 nan 8.250 nan 0.000 0.448 148 M N 5.901 125.443 119.600 -0.096 0.000 2.408 148 M HA 0.017 4.498 4.480 0.002 0.000 0.363 148 M C -1.974 174.379 176.300 0.089 0.000 1.636 148 M CA -0.976 54.395 55.300 0.119 0.000 1.029 148 M CB -0.018 32.612 32.600 0.051 0.000 2.068 148 M HN 0.512 nan 8.290 nan 0.000 0.466 149 P HA 0.079 nan 4.420 nan 0.000 0.272 149 P C -1.039 176.267 177.300 0.011 0.000 1.230 149 P CA -0.250 62.865 63.100 0.026 0.000 0.788 149 P CB 0.225 31.941 31.700 0.028 0.000 0.949 150 E N 0.268 120.455 120.200 -0.021 0.000 2.397 150 E HA 0.029 4.380 4.350 0.002 0.000 0.254 150 E C -0.238 176.360 176.600 -0.002 0.000 1.231 150 E CA -0.531 55.861 56.400 -0.014 0.000 0.954 150 E CB 0.050 29.732 29.700 -0.030 0.000 1.024 150 E HN 0.235 nan 8.360 nan 0.000 0.481 151 D N 0.406 120.807 120.400 0.002 0.000 3.008 151 D HA 0.061 4.702 4.640 0.002 0.000 0.242 151 D C -0.109 176.194 176.300 0.005 0.000 1.222 151 D CA 0.107 54.112 54.000 0.008 0.000 0.883 151 D CB -0.307 40.499 40.800 0.010 0.000 1.110 151 D HN 0.357 nan 8.370 nan 0.000 0.455 152 K N -0.492 119.910 120.400 0.003 0.000 2.918 152 K HA 0.241 4.562 4.320 0.002 0.000 0.318 152 K C 1.136 177.745 176.600 0.014 0.000 0.995 152 K CA -0.557 55.733 56.287 0.005 0.000 1.187 152 K CB 0.803 33.302 32.500 -0.001 0.000 1.413 152 K HN -0.152 nan 8.250 nan 0.000 0.556 153 R N -0.797 119.715 120.500 0.020 0.000 2.344 153 R HA 0.212 4.553 4.340 0.002 0.000 0.209 153 R C 0.366 176.688 176.300 0.037 0.000 0.886 153 R CA 0.407 56.521 56.100 0.024 0.000 1.040 153 R CB 0.071 30.384 30.300 0.021 0.000 1.114 153 R HN 0.606 nan 8.270 nan 0.000 0.547 154 C N -0.121 119.212 119.300 0.056 0.000 3.722 154 C HA 0.298 4.759 4.460 0.002 0.000 0.279 154 C C 0.625 175.720 174.990 0.175 0.000 1.819 154 C CA -0.769 58.309 59.018 0.099 0.000 1.744 154 C CB -0.173 27.626 27.740 0.098 0.000 3.247 154 C HN 0.244 nan 8.230 nan 0.000 0.549 155 S N 2.459 118.211 115.700 0.087 0.000 2.558 155 S HA 0.366 4.837 4.470 0.002 0.000 0.288 155 S C -0.445 174.221 174.600 0.110 0.000 1.318 155 S CA 0.504 58.717 58.200 0.021 0.000 1.056 155 S CB 0.244 63.428 63.200 -0.027 0.000 0.853 155 S HN 0.728 nan 8.310 nan 0.000 0.505 156 W N 2.304 123.551 121.300 -0.088 0.000 3.005 156 W HA 0.627 5.288 4.660 0.001 0.000 0.343 156 W C -1.367 175.073 176.519 -0.132 0.000 1.243 156 W CA -0.679 56.593 57.345 -0.122 0.000 1.186 156 W CB 0.489 29.852 29.460 -0.162 0.000 1.453 156 W HN 0.781 nan 8.180 nan 0.000 0.575 157 S N -0.074 115.771 115.700 0.242 0.000 2.638 157 S HA 0.641 5.112 4.470 0.002 0.000 0.274 157 S C -1.803 172.992 174.600 0.326 0.000 1.157 157 S CA -0.668 57.590 58.200 0.098 0.000 0.826 157 S CB 2.310 65.576 63.200 0.110 0.000 1.139 157 S HN 0.380 nan 8.310 nan 0.000 0.474 158 Y N 0.661 121.173 120.300 0.354 0.000 2.301 158 Y HA 0.517 5.067 4.550 0.001 0.000 0.325 158 Y C 0.314 176.249 175.900 0.059 0.000 1.203 158 Y CA -1.040 57.129 58.100 0.115 0.000 1.255 158 Y CB 0.780 39.131 38.460 -0.182 0.000 1.232 158 Y HN 0.650 nan 8.280 nan 0.000 0.501 159 L N 4.038 125.348 121.223 0.146 0.000 2.295 159 L HA 0.423 4.764 4.340 0.002 0.000 0.285 159 L C -1.509 175.376 176.870 0.027 0.000 1.035 159 L CA -0.584 54.370 54.840 0.190 0.000 0.806 159 L CB 0.529 42.677 42.059 0.148 0.000 1.214 159 L HN 0.626 nan 8.230 nan 0.000 0.426 160 Y N 2.111 122.522 120.300 0.185 0.000 2.549 160 Y HA 0.326 4.877 4.550 0.001 0.000 0.339 160 Y C -0.106 175.822 175.900 0.047 0.000 1.053 160 Y CA -0.890 57.275 58.100 0.109 0.000 1.105 160 Y CB 1.537 40.052 38.460 0.093 0.000 1.258 160 Y HN 0.419 nan 8.280 nan 0.000 0.478 161 D N 1.013 121.549 120.400 0.227 0.000 2.434 161 D HA 0.377 5.018 4.640 0.002 0.000 0.275 161 D C 0.765 177.147 176.300 0.136 0.000 1.172 161 D CA 0.714 54.787 54.000 0.122 0.000 0.916 161 D CB 0.196 41.127 40.800 0.219 0.000 1.041 161 D HN 0.820 nan 8.370 nan 0.000 0.501 162 G N 4.289 113.146 108.800 0.095 0.000 2.889 162 G HA2 -0.400 3.561 3.960 0.002 0.000 0.308 162 G HA3 -0.400 3.561 3.960 0.002 0.000 0.308 162 G C 0.906 175.856 174.900 0.084 0.000 1.248 162 G CA 0.659 45.797 45.100 0.063 0.000 0.982 162 G HN 0.494 nan 8.290 nan 0.000 0.571 163 E N 1.116 121.382 120.200 0.110 0.000 2.340 163 E HA 0.247 4.598 4.350 0.002 0.000 0.198 163 E C 1.142 177.887 176.600 0.242 0.000 0.961 163 E CA 0.905 57.384 56.400 0.132 0.000 0.905 163 E CB 0.166 29.909 29.700 0.072 0.000 0.884 163 E HN 0.595 nan 8.360 nan 0.000 0.491 164 E N 0.815 121.126 120.200 0.185 0.000 2.360 164 E HA 0.069 4.420 4.350 0.002 0.000 0.269 164 E C -0.571 176.079 176.600 0.083 0.000 1.022 164 E CA -0.203 56.271 56.400 0.124 0.000 0.887 164 E CB 0.538 30.294 29.700 0.093 0.000 0.990 164 E HN 0.145 nan 8.360 nan 0.000 0.426 165 I N 6.917 127.432 120.570 -0.092 0.000 2.337 165 I HA 0.067 4.237 4.170 0.002 0.000 0.291 165 I C 1.088 177.117 176.117 -0.146 0.000 1.046 165 I CA -0.041 61.058 61.300 -0.334 0.000 1.324 165 I CB 0.642 38.285 38.000 -0.594 0.000 1.409 165 I HN 0.622 nan 8.210 nan 0.000 0.494 166 I N 2.546 123.076 120.570 -0.068 0.000 4.018 166 I HA 0.591 4.762 4.170 0.002 0.000 0.337 166 I C 0.699 176.839 176.117 0.040 0.000 1.327 166 I CA -0.114 61.203 61.300 0.029 0.000 1.100 166 I CB 0.262 38.334 38.000 0.120 0.000 1.025 166 I HN 0.634 nan 8.210 nan 0.000 0.396 167 G N 1.127 109.940 108.800 0.020 0.000 2.336 167 G HA2 0.379 4.340 3.960 0.002 0.000 0.286 167 G HA3 0.379 4.340 3.960 0.002 0.000 0.286 167 G C -1.529 173.429 174.900 0.097 0.000 1.269 167 G CA -0.081 45.051 45.100 0.053 0.000 0.873 167 G HN 0.485 nan 8.290 nan 0.000 0.494 168 C N -1.527 117.802 119.300 0.048 0.000 3.241 168 C HA 0.887 5.348 4.460 0.002 0.000 0.312 168 C C -0.589 174.342 174.990 -0.097 0.000 1.350 168 C CA -0.974 58.064 59.018 0.034 0.000 1.415 168 C CB 1.145 28.837 27.740 -0.080 0.000 1.770 168 C HN 1.011 nan 8.230 nan 0.000 0.466 169 V N 2.267 122.106 119.914 -0.126 0.000 2.384 169 V HA 0.548 4.669 4.120 0.002 0.000 0.287 169 V C -0.182 175.817 176.094 -0.159 0.000 1.020 169 V CA -0.148 61.914 62.300 -0.397 0.000 0.850 169 V CB 1.140 32.615 31.823 -0.579 0.000 0.987 169 V HN 0.787 nan 8.190 nan 0.000 0.436 170 I N 4.463 124.916 120.570 -0.194 0.000 2.465 170 I HA 0.517 4.687 4.170 0.002 0.000 0.291 170 I C 0.095 176.178 176.117 -0.056 0.000 1.014 170 I CA -0.910 60.358 61.300 -0.054 0.000 1.093 170 I CB 2.125 40.079 38.000 -0.076 0.000 1.267 170 I HN 0.413 nan 8.210 nan 0.000 0.431 171 R N 3.478 123.982 120.500 0.006 0.000 3.266 171 R HA 0.132 4.473 4.340 0.002 0.000 0.224 171 R C 1.206 177.513 176.300 0.011 0.000 1.525 171 R CA -0.099 56.002 56.100 0.003 0.000 1.364 171 R CB -0.574 29.737 30.300 0.018 0.000 1.276 171 R HN 0.801 nan 8.270 nan 0.000 0.660 172 T N -1.449 113.104 114.554 -0.002 0.000 2.929 172 T HA -0.092 4.259 4.350 0.002 0.000 0.271 172 T C 0.630 175.335 174.700 0.008 0.000 1.085 172 T CA 0.840 62.942 62.100 0.003 0.000 1.125 172 T CB 0.085 68.952 68.868 -0.001 0.000 0.874 172 T HN 0.307 nan 8.240 nan 0.000 0.494 173 K N 0.500 120.905 120.400 0.009 0.000 2.525 173 K HA 0.297 4.618 4.320 0.002 0.000 0.254 173 K C -1.500 175.108 176.600 0.013 0.000 0.934 173 K CA -0.572 55.721 56.287 0.010 0.000 0.802 173 K CB 1.972 34.478 32.500 0.009 0.000 1.295 173 K HN 0.150 nan 8.250 nan 0.000 0.433 174 E N 1.056 121.263 120.200 0.012 0.000 2.344 174 E HA 0.189 4.540 4.350 0.002 0.000 0.270 174 E C 0.550 177.158 176.600 0.013 0.000 1.021 174 E CA 0.903 57.311 56.400 0.013 0.000 0.887 174 E CB 0.877 30.584 29.700 0.010 0.000 0.997 174 E HN 0.913 nan 8.360 nan 0.000 0.429 175 G N 2.642 111.452 108.800 0.016 0.000 2.195 175 G HA2 -0.251 3.710 3.960 0.002 0.000 0.246 175 G HA3 -0.251 3.710 3.960 0.002 0.000 0.246 175 G C 0.254 175.167 174.900 0.022 0.000 0.984 175 G CA 0.108 45.219 45.100 0.017 0.000 0.633 175 G HN 0.468 nan 8.290 nan 0.000 0.525 176 S N 0.065 115.778 115.700 0.023 0.000 2.621 176 S HA 0.836 5.307 4.470 0.002 0.000 0.302 176 S C 0.530 175.152 174.600 0.037 0.000 1.093 176 S CA 0.077 58.294 58.200 0.028 0.000 1.017 176 S CB 1.897 65.111 63.200 0.023 0.000 1.077 176 S HN 1.537 nan 8.310 nan 0.000 0.517 177 A N 3.227 126.078 122.820 0.051 0.000 2.386 177 A HA 0.564 4.885 4.320 0.002 0.000 0.248 177 A C -2.195 175.420 177.584 0.052 0.000 1.082 177 A CA -1.125 50.956 52.037 0.074 0.000 0.789 177 A CB -0.532 18.535 19.000 0.110 0.000 1.025 177 A HN 0.535 nan 8.150 nan 0.000 0.490 178 P HA 0.384 nan 4.420 nan 0.000 0.274 178 P C -0.496 176.738 177.300 -0.110 0.000 1.256 178 P CA -0.111 62.937 63.100 -0.087 0.000 0.795 178 P CB 0.598 32.185 31.700 -0.188 0.000 1.038 179 I N -2.978 117.497 120.570 -0.158 0.000 2.707 179 I HA 0.552 4.723 4.170 0.002 0.000 0.309 179 I C -0.746 175.210 176.117 -0.268 0.000 1.001 179 I CA -1.182 60.096 61.300 -0.037 0.000 1.129 179 I CB 0.971 38.982 38.000 0.018 0.000 1.308 179 I HN -0.021 nan 8.210 nan 0.000 0.466 180 F N 3.447 123.359 119.950 -0.062 0.000 2.375 180 F HA 0.537 5.065 4.527 0.002 0.000 0.361 180 F C -0.155 175.622 175.800 -0.038 0.000 1.117 180 F CA -0.833 57.118 58.000 -0.081 0.000 1.037 180 F CB 1.678 40.614 39.000 -0.105 0.000 1.192 180 F HN 0.104 nan 8.300 nan 0.000 0.452 181 V N 3.206 123.146 119.914 0.043 0.000 2.370 181 V HA 0.656 4.777 4.120 0.002 0.000 0.283 181 V C -0.370 175.746 176.094 0.038 0.000 1.023 181 V CA -0.603 61.714 62.300 0.027 0.000 0.857 181 V CB 1.435 33.232 31.823 -0.045 0.000 0.985 181 V HN 0.798 nan 8.190 nan 0.000 0.443 182 S N 5.732 121.467 115.700 0.057 0.000 2.541 182 S HA 0.732 5.203 4.470 0.002 0.000 0.280 182 S C -3.067 171.561 174.600 0.047 0.000 1.112 182 S CA -1.705 56.529 58.200 0.057 0.000 0.925 182 S CB 2.666 65.919 63.200 0.089 0.000 1.067 182 S HN 0.500 nan 8.310 nan 0.000 0.479 183 P HA 0.295 nan 4.420 nan 0.000 0.272 183 P C 0.449 177.781 177.300 0.053 0.000 1.223 183 P CA -0.030 63.092 63.100 0.037 0.000 0.784 183 P CB 0.865 32.581 31.700 0.026 0.000 0.923 184 G N 1.235 110.075 108.800 0.067 0.000 2.766 184 G HA2 0.107 4.068 3.960 0.002 0.000 0.206 184 G HA3 0.107 4.068 3.960 0.002 0.000 0.206 184 G C -0.572 174.404 174.900 0.127 0.000 2.072 184 G CA 0.532 45.677 45.100 0.074 0.000 0.798 184 G HN 0.649 nan 8.290 nan 0.000 0.703 185 H N -1.028 118.061 119.070 0.032 0.000 2.622 185 H HA 0.559 5.117 4.556 0.002 0.000 0.363 185 H C 0.295 175.664 175.328 0.069 0.000 1.151 185 H CA -0.991 55.082 56.048 0.040 0.000 1.184 185 H CB 1.031 30.816 29.762 0.039 0.000 1.643 185 H HN 0.286 nan 8.280 nan 0.000 0.531 186 L N 2.256 123.187 121.223 -0.486 0.000 3.634 186 L HA -0.260 4.081 4.340 0.002 0.000 0.423 186 L C -0.840 176.005 176.870 -0.042 0.000 1.253 186 L CA 0.584 55.244 54.840 -0.299 0.000 0.885 186 L CB -1.478 40.420 42.059 -0.267 0.000 1.789 186 L HN 0.654 nan 8.230 nan 0.000 0.904 187 M N 0.360 119.952 119.600 -0.014 0.000 2.643 187 M HA 0.614 5.095 4.480 0.002 0.000 0.276 187 M C -1.819 174.494 176.300 0.022 0.000 1.200 187 M CA -0.459 54.866 55.300 0.041 0.000 0.863 187 M CB 1.645 34.274 32.600 0.049 0.000 1.711 187 M HN 0.165 nan 8.290 nan 0.000 0.492 188 D N 0.832 121.244 120.400 0.020 0.000 2.531 188 D HA 0.497 5.138 4.640 0.002 0.000 0.244 188 D C 0.254 176.549 176.300 -0.008 0.000 1.090 188 D CA -0.725 53.278 54.000 0.005 0.000 0.989 188 D CB 0.670 41.471 40.800 0.001 0.000 1.433 188 D HN 0.320 nan 8.370 nan 0.000 0.492 189 V N -0.001 119.904 119.914 -0.016 0.000 2.252 189 V HA -0.268 3.853 4.120 0.002 0.000 0.249 189 V C 2.347 178.421 176.094 -0.034 0.000 1.056 189 V CA 2.502 64.790 62.300 -0.020 0.000 1.022 189 V CB -0.755 31.049 31.823 -0.032 0.000 0.641 189 V HN 0.690 nan 8.190 nan 0.000 0.445 190 E N 0.315 120.500 120.200 -0.025 0.000 2.051 190 E HA -0.166 4.185 4.350 0.002 0.000 0.192 190 E C 2.382 178.935 176.600 -0.078 0.000 0.991 190 E CA 1.810 58.184 56.400 -0.043 0.000 0.799 190 E CB -0.353 29.341 29.700 -0.009 0.000 0.748 190 E HN 0.587 nan 8.360 nan 0.000 0.449 191 S N -0.261 115.411 115.700 -0.046 0.000 2.368 191 S HA -0.170 4.301 4.470 0.002 0.000 0.224 191 S C 2.070 176.598 174.600 -0.121 0.000 1.029 191 S CA 1.145 59.315 58.200 -0.049 0.000 0.988 191 S CB -0.481 62.741 63.200 0.037 0.000 0.838 191 S HN 0.491 nan 8.310 nan 0.000 0.462 192 S N 2.219 117.857 115.700 -0.103 0.000 2.368 192 S HA -0.144 4.327 4.470 0.002 0.000 0.225 192 S C 1.783 176.270 174.600 -0.189 0.000 1.030 192 S CA 1.319 59.442 58.200 -0.128 0.000 0.999 192 S CB -0.419 62.742 63.200 -0.065 0.000 0.844 192 S HN 0.497 nan 8.310 nan 0.000 0.459 193 K N 1.487 121.763 120.400 -0.206 0.000 2.026 193 K HA -0.118 4.203 4.320 0.002 0.000 0.208 193 K C 2.619 179.039 176.600 -0.299 0.000 1.048 193 K CA 1.272 57.385 56.287 -0.291 0.000 0.929 193 K CB -0.266 31.980 32.500 -0.423 0.000 0.713 193 K HN 0.419 nan 8.250 nan 0.000 0.439 194 R N 0.674 121.013 120.500 -0.267 0.000 2.080 194 R HA -0.149 4.191 4.340 0.002 0.000 0.236 194 R C 2.388 178.481 176.300 -0.345 0.000 1.137 194 R CA 1.795 57.747 56.100 -0.247 0.000 0.943 194 R CB -0.367 29.828 30.300 -0.175 0.000 0.846 194 R HN 0.219 nan 8.270 nan 0.000 0.431 195 L N 0.426 121.373 121.223 -0.460 0.000 2.017 195 L HA -0.203 4.138 4.340 0.002 0.000 0.208 195 L C 2.453 178.666 176.870 -1.094 0.000 1.073 195 L CA 0.846 55.151 54.840 -0.893 0.000 0.745 195 L CB -0.425 41.142 42.059 -0.819 0.000 0.894 195 L HN 0.266 nan 8.230 nan 0.000 0.432 196 I N 0.057 120.297 120.570 -0.549 0.000 2.286 196 I HA -0.254 3.917 4.170 0.002 0.000 0.248 196 I C 2.464 178.469 176.117 -0.186 0.000 1.115 196 I CA 1.490 62.627 61.300 -0.271 0.000 1.392 196 I CB -1.004 36.925 38.000 -0.117 0.000 1.065 196 I HN 0.284 nan 8.210 nan 0.000 0.418 197 K N 0.755 121.026 120.400 -0.215 0.000 2.097 197 K HA -0.114 4.207 4.320 0.002 0.000 0.206 197 K C 2.085 178.650 176.600 -0.058 0.000 1.049 197 K CA 1.550 57.764 56.287 -0.122 0.000 0.933 197 K CB -0.112 32.303 32.500 -0.142 0.000 0.717 197 K HN 0.296 nan 8.250 nan 0.000 0.442 198 A N 0.139 122.867 122.820 -0.153 0.000 2.119 198 A HA -0.055 4.266 4.320 0.002 0.000 0.217 198 A C 1.329 179.141 177.584 0.380 0.000 1.153 198 A CA 0.902 52.959 52.037 0.032 0.000 0.692 198 A CB -0.228 18.704 19.000 -0.113 0.000 0.799 198 A HN 0.164 nan 8.150 nan 0.000 0.458 199 F N 0.276 120.352 119.950 0.211 0.000 2.765 199 F HA 0.167 4.695 4.527 0.001 0.000 0.302 199 F C 0.431 176.322 175.800 0.152 0.000 1.111 199 F CA -0.088 58.116 58.000 0.340 0.000 1.359 199 F CB -0.602 38.501 39.000 0.172 0.000 1.097 199 F HN -0.108 nan 8.300 nan 0.000 0.577 200 T N 3.161 117.848 114.554 0.222 0.000 2.756 200 T HA 0.523 4.874 4.350 0.002 0.000 0.290 200 T C 0.114 174.816 174.700 0.004 0.000 0.985 200 T CA -0.414 61.724 62.100 0.063 0.000 0.955 200 T CB 1.165 70.061 68.868 0.046 0.000 0.930 200 T HN -0.161 nan 8.240 nan 0.000 0.451 201 L N 4.255 125.420 121.223 -0.096 0.000 2.439 201 L HA 0.377 4.718 4.340 0.002 0.000 0.261 201 L C -2.079 174.765 176.870 -0.043 0.000 1.153 201 L CA -2.388 52.394 54.840 -0.096 0.000 0.808 201 L CB -0.024 41.918 42.059 -0.196 0.000 1.126 201 L HN 0.292 nan 8.230 nan 0.000 0.460 202 P HA 0.082 nan 4.420 nan 0.000 0.264 202 P C 0.651 177.942 177.300 -0.016 0.000 1.193 202 P CA 0.721 63.816 63.100 -0.009 0.000 0.763 202 P CB 0.797 32.497 31.700 -0.000 0.000 0.810 203 G N 1.926 110.720 108.800 -0.009 0.000 2.213 203 G HA2 -0.185 3.776 3.960 0.002 0.000 0.236 203 G HA3 -0.185 3.776 3.960 0.002 0.000 0.236 203 G C 0.201 175.095 174.900 -0.010 0.000 0.991 203 G CA -0.454 44.641 45.100 -0.008 0.000 0.629 203 G HN 0.507 nan 8.290 nan 0.000 0.517 204 R N -0.073 120.417 120.500 -0.015 0.000 2.668 204 R HA 0.646 4.987 4.340 0.002 0.000 0.279 204 R C 1.021 177.318 176.300 -0.004 0.000 0.976 204 R CA -0.532 55.560 56.100 -0.014 0.000 0.978 204 R CB 1.415 31.695 30.300 -0.033 0.000 1.133 204 R HN 0.289 nan 8.270 nan 0.000 0.484 205 R N 0.944 121.446 120.500 0.003 0.000 2.195 205 R HA 0.213 4.554 4.340 0.002 0.000 0.197 205 R C 0.125 176.433 176.300 0.013 0.000 0.990 205 R CA 0.530 56.635 56.100 0.009 0.000 1.048 205 R CB 0.644 30.952 30.300 0.014 0.000 0.997 205 R HN 0.333 nan 8.270 nan 0.000 0.502 206 I N 4.086 124.665 120.570 0.015 0.000 2.392 206 I HA 0.350 4.521 4.170 0.002 0.000 0.295 206 I C -2.226 173.909 176.117 0.030 0.000 0.985 206 I CA -3.367 57.948 61.300 0.024 0.000 1.221 206 I CB 1.214 39.227 38.000 0.022 0.000 1.366 206 I HN 0.012 nan 8.210 nan 0.000 0.467 207 P HA 0.061 nan 4.420 nan 0.000 0.268 207 P C 0.475 177.813 177.300 0.064 0.000 1.205 207 P CA -0.099 63.062 63.100 0.101 0.000 0.771 207 P CB 1.145 32.954 31.700 0.181 0.000 0.858 208 E N 3.436 123.656 120.200 0.033 0.000 2.136 208 E HA -0.185 4.166 4.350 0.002 0.000 0.202 208 E C -0.762 175.860 176.600 0.037 0.000 1.019 208 E CA 2.013 58.412 56.400 -0.002 0.000 0.819 208 E CB -2.208 27.448 29.700 -0.074 0.000 0.739 208 E HN 0.502 nan 8.360 nan 0.000 0.458 209 P HA -0.145 nan 4.420 nan 0.000 0.213 209 P C 1.673 178.959 177.300 -0.024 0.000 1.170 209 P CA 2.738 65.809 63.100 -0.048 0.000 0.902 209 P CB -0.322 31.287 31.700 -0.151 0.000 0.789 210 T N -3.319 111.229 114.554 -0.010 0.000 3.023 210 T HA -0.022 4.329 4.350 0.002 0.000 0.266 210 T C 1.909 176.650 174.700 0.067 0.000 1.093 210 T CA 0.520 62.625 62.100 0.008 0.000 1.129 210 T CB -0.477 68.392 68.868 0.002 0.000 0.899 210 T HN 0.000 nan 8.240 nan 0.000 0.491 211 R N 0.759 121.299 120.500 0.067 0.000 2.066 211 R HA 0.115 4.456 4.340 0.002 0.000 0.232 211 R C 2.413 178.788 176.300 0.125 0.000 1.131 211 R CA 1.059 57.216 56.100 0.096 0.000 0.955 211 R CB -0.443 29.890 30.300 0.054 0.000 0.851 211 R HN 0.391 nan 8.270 nan 0.000 0.432 212 L N 0.195 121.482 121.223 0.107 0.000 2.093 212 L HA -0.113 4.228 4.340 0.002 0.000 0.208 212 L C 2.709 179.723 176.870 0.240 0.000 1.085 212 L CA 1.189 56.130 54.840 0.167 0.000 0.755 212 L CB -0.566 41.588 42.059 0.159 0.000 0.904 212 L HN 0.327 nan 8.230 nan 0.000 0.435 213 A N -0.657 122.245 122.820 0.137 0.000 1.877 213 A HA -0.297 4.024 4.320 0.002 0.000 0.216 213 A C 2.294 179.971 177.584 0.155 0.000 1.186 213 A CA 1.853 53.956 52.037 0.110 0.000 0.620 213 A CB -1.068 17.948 19.000 0.028 0.000 0.822 213 A HN 0.550 nan 8.150 nan 0.000 0.443 214 H N -0.125 118.986 119.070 0.067 0.000 2.387 214 H HA -0.108 4.449 4.556 0.001 0.000 0.299 214 H C 1.950 177.313 175.328 0.058 0.000 1.099 214 H CA 1.867 57.947 56.048 0.053 0.000 1.315 214 H CB -0.129 29.654 29.762 0.035 0.000 1.380 214 H HN 0.485 nan 8.280 nan 0.000 0.513 215 I N 0.108 120.597 120.570 -0.135 0.000 2.179 215 I HA -0.320 3.851 4.170 0.002 0.000 0.242 215 I C 2.125 178.124 176.117 -0.197 0.000 1.088 215 I CA 1.312 62.472 61.300 -0.233 0.000 1.357 215 I CB -0.565 37.355 38.000 -0.133 0.000 1.051 215 I HN 0.223 nan 8.210 nan 0.000 0.409 216 Y N 0.334 120.567 120.300 -0.112 0.000 2.274 216 Y HA -0.245 4.306 4.550 0.001 0.000 0.290 216 Y C 2.929 178.774 175.900 -0.092 0.000 1.145 216 Y CA 1.742 59.792 58.100 -0.083 0.000 1.203 216 Y CB -0.787 37.642 38.460 -0.052 0.000 0.984 216 Y HN 0.091 nan 8.280 nan 0.000 0.533 217 T N -0.835 113.746 114.554 0.046 0.000 2.788 217 T HA -0.171 4.180 4.350 0.002 0.000 0.268 217 T C 1.899 176.565 174.700 -0.056 0.000 1.044 217 T CA 1.336 63.435 62.100 -0.001 0.000 1.139 217 T CB -0.028 68.851 68.868 0.019 0.000 0.867 217 T HN 0.268 nan 8.240 nan 0.000 0.454 218 Q N 0.526 120.235 119.800 -0.152 0.000 2.096 218 Q HA 0.117 4.458 4.340 0.002 0.000 0.197 218 Q C 2.594 178.535 176.000 -0.100 0.000 0.964 218 Q CA 1.013 56.732 55.803 -0.141 0.000 0.838 218 Q CB -0.297 28.299 28.738 -0.237 0.000 0.906 218 Q HN 0.507 nan 8.270 nan 0.000 0.444 219 R N 0.354 120.780 120.500 -0.124 0.000 2.080 219 R HA -0.072 4.269 4.340 0.002 0.000 0.236 219 R C 2.473 178.739 176.300 -0.057 0.000 1.137 219 R CA 1.092 57.126 56.100 -0.109 0.000 0.943 219 R CB -0.493 29.701 30.300 -0.176 0.000 0.846 219 R HN 0.202 nan 8.270 nan 0.000 0.431 220 L N 0.853 122.060 121.223 -0.027 0.000 2.191 220 L HA -0.153 4.188 4.340 0.002 0.000 0.212 220 L C 2.432 179.295 176.870 -0.012 0.000 1.103 220 L CA 1.100 55.938 54.840 -0.004 0.000 0.769 220 L CB -0.315 41.758 42.059 0.022 0.000 0.908 220 L HN 0.153 nan 8.230 nan 0.000 0.438 221 K N 0.066 120.455 120.400 -0.019 0.000 2.519 221 K HA -0.138 4.183 4.320 0.002 0.000 0.196 221 K C 1.273 177.867 176.600 -0.009 0.000 1.041 221 K CA 0.952 57.232 56.287 -0.012 0.000 0.954 221 K CB 0.257 32.752 32.500 -0.007 0.000 0.774 221 K HN 0.351 nan 8.250 nan 0.000 0.480 222 K N -2.218 118.173 120.400 -0.017 0.000 2.644 222 K HA 0.237 4.558 4.320 0.002 0.000 0.231 222 K C -0.021 176.570 176.600 -0.016 0.000 1.493 222 K CA 0.202 56.480 56.287 -0.015 0.000 0.836 222 K CB 1.023 33.510 32.500 -0.021 0.000 1.853 222 K HN 0.005 nan 8.250 nan 0.000 0.390 223 G N 0.799 109.585 108.800 -0.023 0.000 2.513 223 G HA2 0.635 4.596 3.960 0.002 0.000 0.282 223 G HA3 0.635 4.596 3.960 0.002 0.000 0.282 223 G C -1.121 173.761 174.900 -0.029 0.000 1.397 223 G CA -0.041 45.046 45.100 -0.021 0.000 1.291 223 G HN 0.363 nan 8.290 nan 0.000 0.596 224 L N 0.000 121.211 121.223 -0.020 0.000 2.949 224 L HA 0.000 4.341 4.340 0.002 0.000 0.249 224 L CA 0.000 nan 54.840 nan 0.000 0.813 224 L CB 0.000 nan 42.059 nan 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502