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 2bea_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLVDAEGNLV EGGGTYYLLP HIWAHGGGIE TAKTGNEPcP LTVVRSPNEV DATA SEQUENCE SKGEPIRISS QFLSLFIPRG SLVALGFANP PScAASPWWT VVDSPQGPAV DATA SEQUENCE KLSQQKLPEK DILVFKFEKV SHSNIHVYKL LYcQHXXXXV KcDQYIGIHR DATA SEQUENCE DRNGNRRLVV TEENPLELVL LKAK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.263 176.300 -0.062 0.000 2.045 6 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 6 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 7 L N 0.934 122.083 121.223 -0.123 0.000 2.397 7 L HA 0.580 6.166 4.340 2.076 0.000 0.271 7 L C -0.304 176.418 176.870 -0.246 0.000 1.148 7 L CA -0.343 54.353 54.840 -0.241 0.000 0.825 7 L CB 0.844 42.659 42.059 -0.406 0.000 1.117 7 L HN 0.127 nan 8.230 nan 0.000 0.456 8 V N 1.269 121.054 119.914 -0.215 0.000 2.735 8 V HA 0.291 5.656 4.120 2.076 0.000 0.310 8 V C -0.571 175.417 176.094 -0.177 0.000 1.061 8 V CA -0.892 61.229 62.300 -0.299 0.000 0.913 8 V CB 2.155 33.545 31.823 -0.721 0.000 1.005 8 V HN 0.843 nan 8.190 nan 0.000 0.428 9 D N 3.141 123.452 120.400 -0.149 0.000 2.506 9 D HA 0.450 6.336 4.640 2.076 0.000 0.272 9 D C 1.110 177.417 176.300 0.011 0.000 1.214 9 D CA -0.069 53.908 54.000 -0.038 0.000 1.067 9 D CB 1.221 42.074 40.800 0.089 0.000 1.117 9 D HN 0.535 nan 8.370 nan 0.000 0.578 10 A N -0.744 122.115 122.820 0.065 0.000 2.178 10 A HA -0.148 5.418 4.320 2.076 0.000 0.218 10 A C 1.348 178.961 177.584 0.047 0.000 1.157 10 A CA 1.112 53.182 52.037 0.056 0.000 0.689 10 A CB -0.722 18.321 19.000 0.070 0.000 0.787 10 A HN 0.633 nan 8.150 nan 0.000 0.465 11 E N -1.688 118.538 120.200 0.043 0.000 2.499 11 E HA 0.340 5.935 4.350 2.076 0.000 0.199 11 E C 0.971 177.573 176.600 0.003 0.000 1.016 11 E CA 0.159 56.578 56.400 0.031 0.000 0.933 11 E CB 0.142 29.866 29.700 0.041 0.000 1.050 11 E HN 0.627 nan 8.360 nan 0.000 0.462 12 G N 1.615 110.398 108.800 -0.028 0.000 2.162 12 G HA2 -0.252 4.954 3.960 2.076 0.000 0.260 12 G HA3 -0.252 4.954 3.960 2.076 0.000 0.260 12 G C 0.116 174.941 174.900 -0.125 0.000 0.976 12 G CA -0.004 45.048 45.100 -0.080 0.000 0.655 12 G HN 0.217 nan 8.290 nan 0.000 0.533 13 N N -0.236 118.405 118.700 -0.098 0.000 2.482 13 N HA 0.582 6.568 4.740 2.076 0.000 0.279 13 N C 0.719 176.131 175.510 -0.163 0.000 1.182 13 N CA -0.568 52.417 53.050 -0.108 0.000 0.969 13 N CB 0.873 39.338 38.487 -0.037 0.000 1.201 13 N HN 0.220 nan 8.380 nan 0.000 0.523 14 L N 0.822 121.908 121.223 -0.229 0.000 2.426 14 L HA 0.149 5.734 4.340 2.076 0.000 0.271 14 L C 0.338 177.134 176.870 -0.123 0.000 1.169 14 L CA -0.524 54.128 54.840 -0.313 0.000 0.836 14 L CB 0.408 42.018 42.059 -0.748 0.000 1.112 14 L HN 0.086 nan 8.230 nan 0.000 0.465 15 V N 3.014 122.842 119.914 -0.143 0.000 2.508 15 V HA 0.012 5.378 4.120 2.076 0.000 0.281 15 V C 0.446 176.616 176.094 0.126 0.000 1.041 15 V CA -0.326 61.891 62.300 -0.139 0.000 1.016 15 V CB 0.748 32.286 31.823 -0.476 0.000 0.984 15 V HN 0.696 nan 8.190 nan 0.000 0.478 16 E N 3.716 124.111 120.200 0.325 0.000 2.324 16 E HA 0.299 5.894 4.350 2.076 0.000 0.271 16 E C 0.638 177.367 176.600 0.215 0.000 1.028 16 E CA -0.135 56.448 56.400 0.304 0.000 0.890 16 E CB 0.913 30.768 29.700 0.259 0.000 1.004 16 E HN 0.835 nan 8.360 nan 0.000 0.431 17 G N 1.436 110.315 108.800 0.133 0.000 2.365 17 G HA2 0.328 5.534 3.960 2.076 0.000 0.249 17 G HA3 0.328 5.534 3.960 2.076 0.000 0.249 17 G C 0.993 175.941 174.900 0.081 0.000 1.288 17 G CA 0.115 45.261 45.100 0.076 0.000 0.887 17 G HN 0.725 nan 8.290 nan 0.000 0.524 18 G N 1.137 109.993 108.800 0.095 0.000 2.199 18 G HA2 -0.019 5.187 3.960 2.076 0.000 0.254 18 G HA3 -0.019 5.187 3.960 2.076 0.000 0.254 18 G C 0.905 175.875 174.900 0.115 0.000 0.982 18 G CA 0.554 45.718 45.100 0.106 0.000 0.632 18 G HN 1.575 nan 8.290 nan 0.000 0.529 19 G N -0.132 108.762 108.800 0.156 0.000 2.572 19 G HA2 0.632 5.837 3.960 2.076 0.000 0.261 19 G HA3 0.632 5.837 3.960 2.076 0.000 0.261 19 G C 0.381 175.362 174.900 0.134 0.000 1.197 19 G CA 0.817 45.996 45.100 0.131 0.000 0.870 19 G HN 1.316 nan 8.290 nan 0.000 0.548 20 T N -1.761 112.725 114.554 -0.113 0.000 2.829 20 T HA 0.653 6.249 4.350 2.076 0.000 0.282 20 T C -1.095 173.325 174.700 -0.466 0.000 0.990 20 T CA -0.520 61.484 62.100 -0.160 0.000 1.028 20 T CB 1.197 69.946 68.868 -0.198 0.000 0.951 20 T HN 0.389 nan 8.240 nan 0.000 0.460 21 Y N 0.097 120.295 120.300 -0.171 0.000 2.534 21 Y HA 0.482 6.274 4.550 2.070 0.000 0.345 21 Y C -0.798 175.009 175.900 -0.155 0.000 1.031 21 Y CA -1.639 56.376 58.100 -0.141 0.000 1.022 21 Y CB 1.696 40.122 38.460 -0.057 0.000 1.292 21 Y HN 0.668 nan 8.280 nan 0.000 0.459 22 Y N 2.192 122.618 120.300 0.210 0.000 2.313 22 Y HA 0.422 6.215 4.550 2.073 0.000 0.332 22 Y C -0.512 175.515 175.900 0.213 0.000 1.071 22 Y CA -0.656 57.563 58.100 0.198 0.000 1.169 22 Y CB 0.698 39.265 38.460 0.179 0.000 1.192 22 Y HN 0.308 nan 8.280 nan 0.000 0.487 23 L N 5.234 126.669 121.223 0.355 0.000 2.315 23 L HA 0.243 5.829 4.340 2.076 0.000 0.278 23 L C -0.882 176.158 176.870 0.283 0.000 1.088 23 L CA -0.094 54.920 54.840 0.289 0.000 0.899 23 L CB -0.375 41.855 42.059 0.286 0.000 1.277 23 L HN 0.445 nan 8.230 nan 0.000 0.431 24 L N 5.291 126.657 121.223 0.238 0.000 2.379 24 L HA 0.596 6.181 4.340 2.076 0.000 0.269 24 L C -1.882 175.049 176.870 0.103 0.000 1.084 24 L CA -2.121 52.830 54.840 0.185 0.000 0.802 24 L CB 0.436 42.569 42.059 0.123 0.000 1.175 24 L HN 0.272 nan 8.230 nan 0.000 0.448 25 P HA 0.066 nan 4.420 nan 0.000 0.273 25 P C 0.362 177.653 177.300 -0.016 0.000 1.250 25 P CA -0.108 63.064 63.100 0.119 0.000 0.793 25 P CB 0.526 32.361 31.700 0.224 0.000 1.011 26 H N 0.912 119.951 119.070 -0.053 0.000 2.284 26 H HA 0.062 5.862 4.556 2.075 0.000 0.304 26 H C 0.391 175.535 175.328 -0.307 0.000 1.069 26 H CA 1.560 57.510 56.048 -0.164 0.000 1.327 26 H CB -0.195 29.497 29.762 -0.116 0.000 1.387 26 H HN 0.110 nan 8.280 nan 0.000 0.498 27 I N 0.896 121.377 120.570 -0.148 0.000 2.321 27 I HA -0.076 5.339 4.170 2.076 0.000 0.291 27 I C 0.882 176.719 176.117 -0.467 0.000 0.998 27 I CA -0.517 60.537 61.300 -0.409 0.000 1.227 27 I CB 0.204 37.943 38.000 -0.435 0.000 1.368 27 I HN 0.448 nan 8.210 nan 0.000 0.466 28 W N 4.497 125.660 121.300 -0.228 0.000 2.301 28 W HA -0.287 5.616 4.660 2.071 0.000 0.325 28 W C 2.361 178.746 176.519 -0.223 0.000 1.250 28 W CA 1.190 58.434 57.345 -0.169 0.000 1.261 28 W CB -0.118 29.286 29.460 -0.092 0.000 1.157 28 W HN 0.684 nan 8.180 nan 0.000 0.473 29 A N 0.177 123.009 122.820 0.020 0.000 2.148 29 A HA -0.238 5.327 4.320 2.076 0.000 0.222 29 A C 1.100 178.686 177.584 0.003 0.000 1.161 29 A CA 1.825 53.850 52.037 -0.018 0.000 0.662 29 A CB -1.519 17.465 19.000 -0.027 0.000 0.799 29 A HN 0.658 nan 8.150 nan 0.000 0.466 30 H N -2.197 116.938 119.070 0.108 0.000 2.533 30 H HA 0.483 6.283 4.556 2.074 0.000 0.281 30 H C 0.693 176.083 175.328 0.104 0.000 1.238 30 H CA -0.127 55.970 56.048 0.080 0.000 1.024 30 H CB -0.953 28.840 29.762 0.052 0.000 1.604 30 H HN 0.654 nan 8.280 nan 0.000 0.531 31 G N -0.301 108.623 108.800 0.206 0.000 2.661 31 G HA2 -0.038 5.167 3.960 2.076 0.000 0.685 31 G HA3 -0.038 5.167 3.960 2.076 0.000 0.685 31 G C -0.075 174.978 174.900 0.255 0.000 1.298 31 G CA -0.510 44.707 45.100 0.194 0.000 0.855 31 G HN 0.731 nan 8.290 nan 0.000 0.560 32 G N -0.754 108.174 108.800 0.214 0.000 3.134 32 G HA2 0.876 6.081 3.960 2.076 0.000 0.158 32 G HA3 0.876 6.081 3.960 2.076 0.000 0.158 32 G C 0.969 176.034 174.900 0.275 0.000 1.334 32 G CA 0.450 45.711 45.100 0.267 0.000 1.001 32 G HN 1.859 nan 8.290 nan 0.000 0.600 33 G N -1.143 107.809 108.800 0.253 0.000 2.588 33 G HA2 0.425 5.631 3.960 2.076 0.000 0.278 33 G HA3 0.425 5.631 3.960 2.076 0.000 0.278 33 G C -0.133 174.922 174.900 0.258 0.000 1.307 33 G CA -0.518 44.749 45.100 0.278 0.000 1.016 33 G HN 0.335 nan 8.290 nan 0.000 0.503 34 I N 0.350 121.107 120.570 0.313 0.000 2.474 34 I HA 0.364 5.780 4.170 2.076 0.000 0.287 34 I C 0.508 176.835 176.117 0.350 0.000 1.048 34 I CA 0.109 61.601 61.300 0.319 0.000 1.383 34 I CB 0.714 38.971 38.000 0.429 0.000 1.412 34 I HN 0.601 nan 8.210 nan 0.000 0.531 35 E N 2.622 122.971 120.200 0.250 0.000 2.415 35 E HA 0.548 6.144 4.350 2.076 0.000 0.255 35 E C -0.739 175.880 176.600 0.031 0.000 0.936 35 E CA -0.702 55.786 56.400 0.148 0.000 0.876 35 E CB 2.069 31.808 29.700 0.064 0.000 1.696 35 E HN 0.673 nan 8.360 nan 0.000 0.435 36 T N -1.733 112.732 114.554 -0.149 0.000 2.942 36 T HA 0.887 6.483 4.350 2.076 0.000 0.289 36 T C -0.696 173.935 174.700 -0.115 0.000 1.044 36 T CA -0.781 61.200 62.100 -0.198 0.000 1.023 36 T CB 1.759 70.391 68.868 -0.392 0.000 1.123 36 T HN 0.568 nan 8.240 nan 0.000 0.512 37 A N 0.869 123.632 122.820 -0.095 0.000 2.604 37 A HA 0.724 6.290 4.320 2.076 0.000 0.295 37 A C -1.045 176.504 177.584 -0.057 0.000 1.067 37 A CA -1.031 50.967 52.037 -0.065 0.000 0.683 37 A CB 1.554 20.526 19.000 -0.047 0.000 1.281 37 A HN 0.925 nan 8.150 nan 0.000 0.407 38 K N 1.255 121.627 120.400 -0.046 0.000 2.234 38 K HA 0.606 6.172 4.320 2.076 0.000 0.277 38 K C -0.305 176.278 176.600 -0.029 0.000 1.038 38 K CA 0.209 56.473 56.287 -0.037 0.000 0.888 38 K CB 0.770 33.250 32.500 -0.034 0.000 1.091 38 K HN 0.942 nan 8.250 nan 0.000 0.467 39 T N 0.327 114.867 114.554 -0.024 0.000 2.883 39 T HA 0.690 6.285 4.350 2.076 0.000 0.296 39 T C 0.619 175.311 174.700 -0.013 0.000 1.117 39 T CA -0.171 61.918 62.100 -0.018 0.000 1.006 39 T CB 1.502 70.359 68.868 -0.018 0.000 1.191 39 T HN 0.755 nan 8.240 nan 0.000 0.508 40 G N 1.817 110.612 108.800 -0.008 0.000 2.594 40 G HA2 -0.313 4.893 3.960 2.076 0.000 0.297 40 G HA3 -0.313 4.893 3.960 2.076 0.000 0.297 40 G C 0.207 175.103 174.900 -0.005 0.000 1.273 40 G CA 0.357 45.455 45.100 -0.004 0.000 0.974 40 G HN 1.087 nan 8.290 nan 0.000 0.552 41 N N 2.009 120.707 118.700 -0.003 0.000 2.466 41 N HA 0.205 6.190 4.740 2.076 0.000 0.251 41 N C -0.293 175.215 175.510 -0.004 0.000 1.164 41 N CA 0.019 53.067 53.050 -0.003 0.000 0.888 41 N CB 0.157 38.644 38.487 -0.000 0.000 1.177 41 N HN 0.526 nan 8.380 nan 0.000 0.498 42 E N 0.726 120.921 120.200 -0.007 0.000 2.249 42 E HA 0.139 5.734 4.350 2.076 0.000 0.280 42 E C -1.935 174.658 176.600 -0.012 0.000 1.016 42 E CA -1.896 54.499 56.400 -0.009 0.000 0.830 42 E CB 1.186 30.878 29.700 -0.013 0.000 1.081 42 E HN 0.089 nan 8.360 nan 0.000 0.395 43 P HA 0.049 nan 4.420 nan 0.000 0.255 43 P C -0.742 176.547 177.300 -0.018 0.000 1.301 43 P CA 0.107 63.200 63.100 -0.012 0.000 0.817 43 P CB -0.117 31.578 31.700 -0.008 0.000 1.259 44 c N -6.239 112.347 118.600 -0.023 0.000 3.231 44 c HA 0.399 6.215 4.570 2.076 0.000 0.343 44 c C -3.106 170.957 174.090 -0.044 0.000 1.349 44 c CA -2.495 53.814 56.329 -0.034 0.000 1.209 44 c CB 0.713 43.204 42.510 -0.032 0.000 1.475 44 c HN -0.163 nan 8.230 nan 0.000 0.460 45 P HA 0.258 nan 4.420 nan 0.000 0.263 45 P C 0.079 177.330 177.300 -0.083 0.000 1.276 45 P CA 0.405 63.454 63.100 -0.085 0.000 0.986 45 P CB -0.029 31.597 31.700 -0.124 0.000 1.105 46 L N 2.488 123.679 121.223 -0.053 0.000 2.766 46 L HA 0.186 5.772 4.340 2.076 0.000 0.242 46 L C 0.503 177.352 176.870 -0.036 0.000 1.136 46 L CA 0.943 55.764 54.840 -0.030 0.000 0.933 46 L CB 0.046 42.099 42.059 -0.011 0.000 1.241 46 L HN 0.101 nan 8.230 nan 0.000 0.522 47 T N 0.031 114.552 114.554 -0.055 0.000 2.733 47 T HA 0.410 6.005 4.350 2.076 0.000 0.294 47 T C -0.058 174.585 174.700 -0.095 0.000 0.956 47 T CA -0.296 61.764 62.100 -0.066 0.000 0.987 47 T CB 1.616 70.454 68.868 -0.050 0.000 0.920 47 T HN -0.262 nan 8.240 nan 0.000 0.470 48 V N 5.534 125.353 119.914 -0.158 0.000 2.508 48 V HA 0.464 5.830 4.120 2.076 0.000 0.281 48 V C 0.542 176.534 176.094 -0.170 0.000 1.041 48 V CA -0.288 61.871 62.300 -0.234 0.000 1.016 48 V CB 0.416 31.833 31.823 -0.677 0.000 0.984 48 V HN 0.778 nan 8.190 nan 0.000 0.478 49 V N 2.805 122.672 119.914 -0.079 0.000 3.167 49 V HA 0.719 6.085 4.120 2.076 0.000 0.310 49 V C -0.515 175.600 176.094 0.035 0.000 1.207 49 V CA -1.367 60.916 62.300 -0.028 0.000 1.059 49 V CB 2.140 33.954 31.823 -0.015 0.000 1.079 49 V HN 0.813 nan 8.190 nan 0.000 0.446 50 R N 1.201 121.734 120.500 0.054 0.000 2.346 50 R HA 0.611 6.197 4.340 2.076 0.000 0.311 50 R C 0.198 176.552 176.300 0.090 0.000 0.983 50 R CA 0.055 56.216 56.100 0.102 0.000 0.880 50 R CB 1.558 31.925 30.300 0.113 0.000 1.100 50 R HN 1.143 nan 8.270 nan 0.000 0.453 51 S N 4.184 119.950 115.700 0.109 0.000 2.560 51 S HA 0.103 5.819 4.470 2.076 0.000 0.284 51 S C -1.695 172.950 174.600 0.076 0.000 1.327 51 S CA -1.171 57.078 58.200 0.083 0.000 1.055 51 S CB 0.923 64.176 63.200 0.089 0.000 0.868 51 S HN 0.597 nan 8.310 nan 0.000 0.506 52 P HA 0.022 nan 4.420 nan 0.000 0.222 52 P C -0.429 176.894 177.300 0.039 0.000 1.153 52 P CA 0.542 63.667 63.100 0.042 0.000 0.798 52 P CB -0.019 31.693 31.700 0.020 0.000 0.796 53 N N 1.164 119.879 118.700 0.025 0.000 2.416 53 N HA -0.008 5.977 4.740 2.076 0.000 0.265 53 N C 0.678 176.186 175.510 -0.002 0.000 1.195 53 N CA 0.251 53.299 53.050 -0.003 0.000 0.943 53 N CB 0.651 39.125 38.487 -0.022 0.000 1.115 53 N HN 0.167 nan 8.380 nan 0.000 0.481 54 E N 1.095 121.286 120.200 -0.015 0.000 2.204 54 E HA -0.119 5.477 4.350 2.076 0.000 0.195 54 E C 1.636 178.093 176.600 -0.238 0.000 0.990 54 E CA 0.646 57.041 56.400 -0.008 0.000 0.821 54 E CB 0.010 29.706 29.700 -0.006 0.000 0.750 54 E HN 0.390 nan 8.360 nan 0.000 0.477 55 V N 1.167 120.906 119.914 -0.293 0.000 2.295 55 V HA -0.195 5.170 4.120 2.076 0.000 0.246 55 V C 1.300 177.117 176.094 -0.462 0.000 1.049 55 V CA 1.287 63.317 62.300 -0.450 0.000 1.024 55 V CB -0.959 30.705 31.823 -0.265 0.000 0.648 55 V HN 0.313 nan 8.190 nan 0.000 0.447 56 S N 0.422 115.984 115.700 -0.230 0.000 2.584 56 S HA 0.125 5.841 4.470 2.076 0.000 0.270 56 S C 0.691 175.259 174.600 -0.052 0.000 1.346 56 S CA -0.318 57.803 58.200 -0.131 0.000 1.018 56 S CB 0.874 64.044 63.200 -0.050 0.000 0.899 56 S HN 0.447 nan 8.310 nan 0.000 0.542 57 K N 1.353 121.689 120.400 -0.108 0.000 2.262 57 K HA 0.302 5.868 4.320 2.076 0.000 0.200 57 K C 1.344 177.987 176.600 0.072 0.000 1.049 57 K CA 0.459 56.628 56.287 -0.196 0.000 0.979 57 K CB -0.657 31.372 32.500 -0.784 0.000 0.773 57 K HN 0.994 nan 8.250 nan 0.000 0.474 58 G N 1.795 110.672 108.800 0.128 0.000 2.642 58 G HA2 -0.230 4.975 3.960 2.076 0.000 0.231 58 G HA3 -0.230 4.975 3.960 2.076 0.000 0.231 58 G C -0.996 174.144 174.900 0.401 0.000 1.338 58 G CA -0.664 44.589 45.100 0.254 0.000 0.883 58 G HN 0.124 nan 8.290 nan 0.000 0.570 59 E N 2.012 122.452 120.200 0.401 0.000 2.313 59 E HA 0.345 5.940 4.350 2.076 0.000 0.276 59 E C -1.995 174.793 176.600 0.312 0.000 1.031 59 E CA -1.290 55.342 56.400 0.388 0.000 0.857 59 E CB 1.321 31.305 29.700 0.474 0.000 1.040 59 E HN 0.379 nan 8.360 nan 0.000 0.408 60 P HA 0.223 nan 4.420 nan 0.000 0.276 60 P C -0.327 176.942 177.300 -0.051 0.000 1.243 60 P CA 0.084 63.000 63.100 -0.307 0.000 0.768 60 P CB 0.529 31.993 31.700 -0.394 0.000 0.856 61 I N 3.347 123.880 120.570 -0.063 0.000 2.404 61 I HA 0.378 5.794 4.170 2.076 0.000 0.293 61 I C 1.072 177.151 176.117 -0.064 0.000 0.992 61 I CA -1.005 60.242 61.300 -0.088 0.000 1.149 61 I CB 1.792 39.706 38.000 -0.144 0.000 1.315 61 I HN 0.213 nan 8.210 nan 0.000 0.446 62 R N 6.641 127.089 120.500 -0.087 0.000 2.340 62 R HA 0.544 6.129 4.340 2.076 0.000 0.300 62 R C -1.115 175.232 176.300 0.078 0.000 1.069 62 R CA -0.138 55.983 56.100 0.034 0.000 0.984 62 R CB 0.561 30.888 30.300 0.045 0.000 1.003 62 R HN 0.584 nan 8.270 nan 0.000 0.459 63 I N 3.540 124.181 120.570 0.118 0.000 2.382 63 I HA 0.276 5.692 4.170 2.076 0.000 0.285 63 I C -0.659 175.493 176.117 0.058 0.000 1.007 63 I CA -0.463 60.874 61.300 0.062 0.000 1.142 63 I CB 1.958 39.959 38.000 0.002 0.000 1.289 63 I HN 0.592 nan 8.210 nan 0.000 0.453 64 S N 3.365 119.064 115.700 -0.001 0.000 2.568 64 S HA 0.675 6.391 4.470 2.076 0.000 0.293 64 S C -0.269 174.257 174.600 -0.124 0.000 1.089 64 S CA -0.771 57.394 58.200 -0.060 0.000 0.945 64 S CB 2.227 65.363 63.200 -0.107 0.000 1.077 64 S HN 0.730 nan 8.310 nan 0.000 0.485 65 S N 0.551 116.184 115.700 -0.112 0.000 2.766 65 S HA 0.407 6.122 4.470 2.076 0.000 0.307 65 S C 0.891 175.342 174.600 -0.248 0.000 1.121 65 S CA -0.698 57.411 58.200 -0.151 0.000 0.980 65 S CB 1.138 64.294 63.200 -0.072 0.000 1.159 65 S HN 0.775 nan 8.310 nan 0.000 0.546 66 Q N -0.523 119.032 119.800 -0.408 0.000 2.124 66 Q HA -0.073 5.513 4.340 2.076 0.000 0.202 66 Q C 0.327 175.984 176.000 -0.572 0.000 0.977 66 Q CA 1.592 57.027 55.803 -0.613 0.000 0.850 66 Q CB -0.294 27.864 28.738 -0.967 0.000 0.901 66 Q HN 0.801 nan 8.270 nan 0.000 0.429 67 F N 0.373 120.293 119.950 -0.050 0.000 2.664 67 F HA 0.261 6.038 4.527 2.083 0.000 0.301 67 F C 0.480 176.253 175.800 -0.044 0.000 1.126 67 F CA -0.191 57.783 58.000 -0.043 0.000 1.373 67 F CB -0.105 38.874 39.000 -0.036 0.000 1.042 67 F HN 0.012 nan 8.300 nan 0.000 0.535 68 L N 0.709 121.951 121.223 0.033 0.000 3.851 68 L HA -0.304 5.281 4.340 2.076 0.000 0.438 68 L C 0.712 177.594 176.870 0.021 0.000 1.171 68 L CA 0.449 55.298 54.840 0.015 0.000 0.895 68 L CB -1.805 40.262 42.059 0.013 0.000 1.800 68 L HN 0.410 nan 8.230 nan 0.000 0.960 69 S N -1.456 114.266 115.700 0.037 0.000 2.592 69 S HA 0.316 6.032 4.470 2.076 0.000 0.271 69 S C 1.087 175.630 174.600 -0.095 0.000 1.326 69 S CA -0.505 57.687 58.200 -0.013 0.000 1.024 69 S CB 2.048 65.267 63.200 0.031 0.000 0.921 69 S HN 0.235 nan 8.310 nan 0.000 0.527 70 L N 1.042 122.122 121.223 -0.238 0.000 2.030 70 L HA -0.018 5.567 4.340 2.076 0.000 0.222 70 L C 0.343 176.905 176.870 -0.514 0.000 1.082 70 L CA 1.900 56.445 54.840 -0.492 0.000 0.785 70 L CB -0.789 40.763 42.059 -0.846 0.000 0.895 70 L HN 0.803 nan 8.230 nan 0.000 0.439 71 F N -2.560 117.397 119.950 0.011 0.000 2.661 71 F HA 0.464 6.234 4.527 2.072 0.000 0.347 71 F C 0.031 175.823 175.800 -0.013 0.000 1.086 71 F CA -1.235 56.760 58.000 -0.009 0.000 1.016 71 F CB 1.055 40.045 39.000 -0.016 0.000 1.368 71 F HN -0.469 nan 8.300 nan 0.000 0.505 72 I N 2.208 122.886 120.570 0.180 0.000 2.382 72 I HA 0.305 5.720 4.170 2.076 0.000 0.286 72 I C -2.564 173.589 176.117 0.060 0.000 1.002 72 I CA -2.199 59.145 61.300 0.073 0.000 1.135 72 I CB 1.848 39.848 38.000 0.001 0.000 1.288 72 I HN 0.097 nan 8.210 nan 0.000 0.448 73 P HA 0.051 nan 4.420 nan 0.000 0.268 73 P C -0.851 176.474 177.300 0.041 0.000 1.204 73 P CA -0.341 62.799 63.100 0.066 0.000 0.768 73 P CB 0.338 32.087 31.700 0.081 0.000 0.842 74 R N 2.400 122.923 120.500 0.037 0.000 2.570 74 R HA 0.381 5.966 4.340 2.076 0.000 0.277 74 R C 0.773 177.108 176.300 0.057 0.000 1.039 74 R CA 0.162 56.288 56.100 0.044 0.000 1.065 74 R CB -0.776 29.565 30.300 0.068 0.000 0.964 74 R HN 0.718 nan 8.270 nan 0.000 0.428 75 G N 1.329 110.169 108.800 0.067 0.000 2.160 75 G HA2 -0.327 4.878 3.960 2.076 0.000 0.251 75 G HA3 -0.327 4.878 3.960 2.076 0.000 0.251 75 G C -0.058 174.865 174.900 0.038 0.000 1.008 75 G CA 0.445 45.578 45.100 0.056 0.000 0.724 75 G HN 0.857 nan 8.290 nan 0.000 0.514 76 S N -1.007 114.717 115.700 0.040 0.000 2.608 76 S HA 0.775 6.491 4.470 2.076 0.000 0.291 76 S C 0.679 175.277 174.600 -0.002 0.000 1.146 76 S CA -0.855 57.360 58.200 0.025 0.000 1.043 76 S CB 0.923 64.145 63.200 0.037 0.000 1.037 76 S HN 0.536 nan 8.310 nan 0.000 0.520 77 L N 3.415 124.612 121.223 -0.042 0.000 2.397 77 L HA 0.508 6.093 4.340 2.076 0.000 0.271 77 L C -0.101 176.723 176.870 -0.077 0.000 1.148 77 L CA -0.512 54.282 54.840 -0.077 0.000 0.825 77 L CB 1.210 43.196 42.059 -0.120 0.000 1.117 77 L HN 0.601 nan 8.230 nan 0.000 0.456 78 V N -0.091 119.788 119.914 -0.058 0.000 3.040 78 V HA 0.949 6.314 4.120 2.076 0.000 0.312 78 V C -0.470 175.603 176.094 -0.034 0.000 1.115 78 V CA -0.837 61.429 62.300 -0.058 0.000 0.998 78 V CB 1.738 33.555 31.823 -0.009 0.000 1.042 78 V HN 0.801 nan 8.190 nan 0.000 0.433 79 A N 2.841 125.583 122.820 -0.129 0.000 2.340 79 A HA 0.957 6.522 4.320 2.076 0.000 0.331 79 A C -0.870 176.635 177.584 -0.131 0.000 1.140 79 A CA -0.806 51.134 52.037 -0.163 0.000 0.801 79 A CB 1.284 19.906 19.000 -0.631 0.000 1.234 79 A HN 1.025 nan 8.150 nan 0.000 0.469 80 L N 1.511 122.660 121.223 -0.123 0.000 2.410 80 L HA 0.787 6.373 4.340 2.076 0.000 0.270 80 L C 0.275 176.822 176.870 -0.538 0.000 0.983 80 L CA -0.512 54.007 54.840 -0.535 0.000 0.822 80 L CB 2.424 43.679 42.059 -1.340 0.000 1.285 80 L HN 0.916 nan 8.230 nan 0.000 0.409 81 G N 1.194 109.714 108.800 -0.467 0.000 2.704 81 G HA2 0.632 5.837 3.960 2.076 0.000 0.293 81 G HA3 0.632 5.837 3.960 2.076 0.000 0.293 81 G C -1.552 173.041 174.900 -0.511 0.000 1.421 81 G CA -0.567 44.192 45.100 -0.569 0.000 0.870 81 G HN 0.234 nan 8.290 nan 0.000 0.492 82 F N 1.032 120.941 119.950 -0.069 0.000 2.443 82 F HA 0.423 6.261 4.527 2.186 0.000 0.353 82 F C 1.660 177.375 175.800 -0.142 0.000 1.101 82 F CA 0.197 58.188 58.000 -0.015 0.000 1.226 82 F CB 1.903 40.944 39.000 0.068 0.000 1.140 82 F HN 0.567 nan 8.300 nan 0.000 0.557 83 A N 2.560 125.432 122.820 0.085 0.000 2.014 83 A HA -0.039 5.526 4.320 2.076 0.000 0.218 83 A C 0.769 178.362 177.584 0.015 0.000 1.163 83 A CA 0.886 52.919 52.037 -0.007 0.000 0.652 83 A CB -0.242 18.745 19.000 -0.022 0.000 0.808 83 A HN 0.676 nan 8.150 nan 0.000 0.449 84 N N 0.753 119.496 118.700 0.071 0.000 2.844 84 N HA 0.269 6.255 4.740 2.076 0.000 0.268 84 N C -3.070 172.449 175.510 0.015 0.000 1.574 84 N CA -1.062 52.005 53.050 0.029 0.000 0.838 84 N CB 0.934 39.433 38.487 0.021 0.000 1.177 84 N HN 0.331 nan 8.380 nan 0.000 0.495 85 P HA 0.309 nan 4.420 nan 0.000 0.274 85 P C -2.551 174.711 177.300 -0.064 0.000 1.231 85 P CA -0.935 62.165 63.100 -0.001 0.000 0.790 85 P CB 0.093 31.824 31.700 0.052 0.000 0.951 86 P HA -0.010 nan 4.420 nan 0.000 0.264 86 P C 1.289 178.561 177.300 -0.048 0.000 1.193 86 P CA 0.161 63.204 63.100 -0.096 0.000 0.763 86 P CB 0.135 31.763 31.700 -0.119 0.000 0.810 87 S N 1.622 117.299 115.700 -0.039 0.000 2.402 87 S HA -0.244 5.471 4.470 2.076 0.000 0.233 87 S C 1.768 176.360 174.600 -0.013 0.000 1.030 87 S CA 1.448 59.634 58.200 -0.023 0.000 1.003 87 S CB -1.590 61.597 63.200 -0.021 0.000 0.813 87 S HN 0.709 nan 8.310 nan 0.000 0.477 88 c N 1.506 120.097 118.600 -0.015 0.000 2.481 88 c HA 0.662 6.477 4.570 2.076 0.000 0.275 88 c C 1.473 175.567 174.090 0.006 0.000 1.419 88 c CA -0.997 55.329 56.329 -0.005 0.000 1.773 88 c CB -2.068 40.437 42.510 -0.008 0.000 1.862 88 c HN 0.674 nan 8.230 nan 0.000 0.530 89 A N 0.678 123.502 122.820 0.007 0.000 2.450 89 A HA 0.626 6.192 4.320 2.076 0.000 0.255 89 A C 1.335 178.936 177.584 0.027 0.000 1.096 89 A CA 0.465 52.519 52.037 0.028 0.000 0.778 89 A CB 0.263 19.288 19.000 0.041 0.000 1.031 89 A HN 1.075 nan 8.150 nan 0.000 0.494 90 A N 1.822 124.667 122.820 0.042 0.000 2.218 90 A HA 0.466 6.032 4.320 2.076 0.000 0.209 90 A C 1.015 178.629 177.584 0.049 0.000 1.168 90 A CA 1.013 53.075 52.037 0.042 0.000 0.804 90 A CB -0.235 18.794 19.000 0.049 0.000 0.834 90 A HN 1.623 nan 8.150 nan 0.000 0.482 91 S N -1.603 114.127 115.700 0.051 0.000 2.550 91 S HA 0.547 6.262 4.470 2.076 0.000 0.270 91 S C -2.894 171.673 174.600 -0.054 0.000 1.145 91 S CA -0.788 57.430 58.200 0.029 0.000 0.852 91 S CB 1.584 64.886 63.200 0.170 0.000 1.119 91 S HN -0.072 nan 8.310 nan 0.000 0.465 92 P HA 0.227 nan 4.420 nan 0.000 0.245 92 P C -0.512 176.593 177.300 -0.325 0.000 1.206 92 P CA 0.118 62.999 63.100 -0.365 0.000 0.781 92 P CB -0.132 31.171 31.700 -0.661 0.000 0.994 93 W N 0.152 121.553 121.300 0.170 0.000 2.253 93 W HA 0.177 6.054 4.660 2.027 0.000 0.322 93 W C 0.125 176.841 176.519 0.328 0.000 1.342 93 W CA -1.176 56.269 57.345 0.167 0.000 1.218 93 W CB 0.125 29.650 29.460 0.109 0.000 1.205 93 W HN -0.078 nan 8.180 nan 0.000 0.551 94 W N 2.244 123.718 121.300 0.290 0.000 2.158 94 W HA 0.344 4.649 4.660 -0.591 0.000 0.339 94 W C 0.487 177.205 176.519 0.330 0.000 1.294 94 W CA -0.749 56.718 57.345 0.204 0.000 1.231 94 W CB 0.352 29.819 29.460 0.011 0.000 1.143 94 W HN 0.036 nan 8.180 nan 0.000 0.571 95 T N 1.434 116.254 114.554 0.445 0.000 2.909 95 T HA 0.591 6.187 4.350 2.076 0.000 0.299 95 T C -1.459 173.335 174.700 0.156 0.000 1.073 95 T CA -0.622 61.647 62.100 0.281 0.000 0.999 95 T CB 1.075 70.060 68.868 0.195 0.000 1.098 95 T HN 0.057 nan 8.240 nan 0.000 0.477 96 V N 4.991 124.904 119.914 -0.001 0.000 2.394 96 V HA 0.713 6.078 4.120 2.076 0.000 0.282 96 V C -0.009 176.009 176.094 -0.128 0.000 1.031 96 V CA -0.517 61.665 62.300 -0.196 0.000 0.881 96 V CB 1.118 32.474 31.823 -0.778 0.000 0.982 96 V HN 0.809 nan 8.190 nan 0.000 0.451 97 V N 0.805 120.665 119.914 -0.090 0.000 2.760 97 V HA 0.620 5.986 4.120 2.076 0.000 0.309 97 V C -0.645 175.429 176.094 -0.033 0.000 1.077 97 V CA -1.088 61.190 62.300 -0.037 0.000 0.910 97 V CB 1.869 33.690 31.823 -0.004 0.000 1.008 97 V HN 0.703 nan 8.190 nan 0.000 0.424 98 D N 3.270 123.664 120.400 -0.009 0.000 2.493 98 D HA 0.465 6.350 4.640 2.076 0.000 0.240 98 D C 0.583 176.882 176.300 -0.002 0.000 1.142 98 D CA 1.241 55.240 54.000 -0.002 0.000 0.872 98 D CB 0.829 41.637 40.800 0.013 0.000 1.173 98 D HN 1.126 nan 8.370 nan 0.000 0.467 99 S N 1.432 117.130 115.700 -0.004 0.000 2.720 99 S HA 0.584 6.300 4.470 2.076 0.000 0.287 99 S C -2.216 172.386 174.600 0.003 0.000 1.168 99 S CA -1.167 57.034 58.200 0.001 0.000 0.832 99 S CB 1.582 64.782 63.200 0.000 0.000 1.166 99 S HN 0.051 nan 8.310 nan 0.000 0.493 100 P HA 0.016 nan 4.420 nan 0.000 0.219 100 P C 0.727 178.030 177.300 0.005 0.000 1.146 100 P CA 1.162 64.268 63.100 0.010 0.000 0.808 100 P CB -0.011 31.700 31.700 0.018 0.000 0.779 101 Q N -1.166 118.641 119.800 0.012 0.000 2.320 101 Q HA 0.347 5.933 4.340 2.076 0.000 0.201 101 Q C 0.890 176.866 176.000 -0.040 0.000 0.910 101 Q CA 0.436 56.234 55.803 -0.008 0.000 0.946 101 Q CB -0.042 28.742 28.738 0.076 0.000 1.062 101 Q HN 0.160 nan 8.270 nan 0.000 0.503 102 G N 0.467 109.254 108.800 -0.021 0.000 2.685 102 G HA2 -0.169 5.037 3.960 2.076 0.000 0.387 102 G HA3 -0.169 5.037 3.960 2.076 0.000 0.387 102 G C -2.660 172.230 174.900 -0.017 0.000 1.324 102 G CA -1.312 43.777 45.100 -0.018 0.000 0.878 102 G HN -0.034 nan 8.290 nan 0.000 0.527 103 P HA 0.354 nan 4.420 nan 0.000 0.253 103 P C 0.074 177.323 177.300 -0.085 0.000 1.159 103 P CA 1.527 64.584 63.100 -0.072 0.000 0.779 103 P CB 0.266 31.921 31.700 -0.076 0.000 0.745 104 A N 3.870 126.642 122.820 -0.081 0.000 2.350 104 A HA 0.522 6.088 4.320 2.076 0.000 0.324 104 A C -0.500 177.045 177.584 -0.065 0.000 1.118 104 A CA -0.661 51.342 52.037 -0.056 0.000 0.783 104 A CB 1.163 20.146 19.000 -0.028 0.000 1.236 104 A HN 0.283 nan 8.150 nan 0.000 0.457 105 V N 3.836 123.713 119.914 -0.062 0.000 2.408 105 V HA 0.313 5.679 4.120 2.076 0.000 0.267 105 V C 0.156 176.185 176.094 -0.109 0.000 1.047 105 V CA -0.033 62.230 62.300 -0.062 0.000 0.937 105 V CB 0.091 31.833 31.823 -0.136 0.000 0.999 105 V HN 0.861 nan 8.190 nan 0.000 0.472 106 K N 4.513 124.893 120.400 -0.034 0.000 2.372 106 K HA 0.706 6.271 4.320 2.076 0.000 0.251 106 K C -1.047 175.586 176.600 0.055 0.000 1.055 106 K CA -0.890 55.386 56.287 -0.018 0.000 0.879 106 K CB 2.751 35.253 32.500 0.004 0.000 1.384 106 K HN 0.330 nan 8.250 nan 0.000 0.465 107 L N 0.079 121.345 121.223 0.072 0.000 2.313 107 L HA 0.473 6.059 4.340 2.076 0.000 0.268 107 L C 0.132 177.062 176.870 0.099 0.000 1.010 107 L CA -0.755 54.166 54.840 0.136 0.000 0.814 107 L CB 1.963 44.109 42.059 0.144 0.000 1.304 107 L HN 0.531 nan 8.230 nan 0.000 0.441 108 S N -0.722 115.045 115.700 0.112 0.000 2.600 108 S HA 0.325 6.040 4.470 2.076 0.000 0.300 108 S C -0.018 174.622 174.600 0.067 0.000 1.087 108 S CA -0.506 57.744 58.200 0.084 0.000 0.965 108 S CB 1.803 65.060 63.200 0.096 0.000 1.089 108 S HN 0.663 nan 8.310 nan 0.000 0.496 109 Q N 0.917 120.747 119.800 0.049 0.000 2.319 109 Q HA 0.208 5.793 4.340 2.076 0.000 0.202 109 Q C -0.255 175.769 176.000 0.041 0.000 0.896 109 Q CA 0.103 55.929 55.803 0.038 0.000 0.942 109 Q CB 0.365 29.119 28.738 0.026 0.000 1.083 109 Q HN 0.523 nan 8.270 nan 0.000 0.510 110 Q N 0.227 120.059 119.800 0.052 0.000 2.399 110 Q HA 0.398 5.984 4.340 2.076 0.000 0.276 110 Q C -0.505 175.536 176.000 0.069 0.000 1.098 110 Q CA -0.836 54.998 55.803 0.052 0.000 0.827 110 Q CB 1.297 30.063 28.738 0.046 0.000 1.386 110 Q HN -0.167 nan 8.270 nan 0.000 0.443 111 K N 1.306 121.745 120.400 0.066 0.000 2.295 111 K HA 0.404 5.970 4.320 2.076 0.000 0.270 111 K C -0.155 176.497 176.600 0.087 0.000 1.011 111 K CA -0.131 56.205 56.287 0.082 0.000 0.953 111 K CB 0.358 32.899 32.500 0.068 0.000 0.956 111 K HN 0.471 nan 8.250 nan 0.000 0.477 112 L N 3.892 125.184 121.223 0.115 0.000 2.342 112 L HA 0.440 6.026 4.340 2.076 0.000 0.271 112 L C -1.872 175.044 176.870 0.077 0.000 1.008 112 L CA -1.931 52.971 54.840 0.104 0.000 0.818 112 L CB 1.720 43.866 42.059 0.145 0.000 1.296 112 L HN 0.506 nan 8.230 nan 0.000 0.427 113 P HA 0.148 nan 4.420 nan 0.000 0.281 113 P C 0.050 177.348 177.300 -0.004 0.000 1.249 113 P CA -0.495 62.615 63.100 0.016 0.000 0.810 113 P CB 1.469 33.173 31.700 0.007 0.000 1.008 114 E N 1.381 121.558 120.200 -0.038 0.000 2.118 114 E HA -0.224 5.372 4.350 2.076 0.000 0.195 114 E C 1.696 178.263 176.600 -0.056 0.000 0.992 114 E CA 1.502 57.852 56.400 -0.084 0.000 0.804 114 E CB 0.014 29.649 29.700 -0.108 0.000 0.741 114 E HN 0.496 nan 8.360 nan 0.000 0.458 115 K N -0.122 120.267 120.400 -0.018 0.000 2.280 115 K HA -0.152 5.413 4.320 2.076 0.000 0.202 115 K C 0.934 177.590 176.600 0.093 0.000 1.047 115 K CA 1.640 57.968 56.287 0.069 0.000 0.942 115 K CB 0.108 32.589 32.500 -0.031 0.000 0.739 115 K HN 0.005 nan 8.250 nan 0.000 0.457 116 D N 0.848 121.270 120.400 0.038 0.000 2.350 116 D HA 0.069 5.955 4.640 2.076 0.000 0.213 116 D C 1.730 178.050 176.300 0.033 0.000 1.031 116 D CA 0.535 54.563 54.000 0.046 0.000 0.861 116 D CB 0.250 41.085 40.800 0.058 0.000 0.926 116 D HN 0.555 nan 8.370 nan 0.000 0.520 117 I N -3.340 117.224 120.570 -0.011 0.000 3.718 117 I HA 0.157 5.573 4.170 2.076 0.000 0.297 117 I C 0.697 176.765 176.117 -0.082 0.000 1.220 117 I CA -0.021 61.272 61.300 -0.012 0.000 1.381 117 I CB 0.012 37.936 38.000 -0.127 0.000 1.238 117 I HN -0.278 nan 8.210 nan 0.000 0.448 118 L N 4.246 125.384 121.223 -0.141 0.000 2.416 118 L HA 0.149 5.735 4.340 2.076 0.000 0.243 118 L C 0.467 177.208 176.870 -0.215 0.000 1.373 118 L CA -0.290 54.451 54.840 -0.165 0.000 1.227 118 L CB 0.238 42.193 42.059 -0.172 0.000 1.428 118 L HN 0.372 nan 8.230 nan 0.000 0.425 119 V N -3.069 116.635 119.914 -0.349 0.000 3.078 119 V HA 0.394 5.760 4.120 2.076 0.000 0.344 119 V C -0.176 175.456 176.094 -0.769 0.000 1.409 119 V CA -0.382 61.605 62.300 -0.522 0.000 1.146 119 V CB -0.576 30.987 31.823 -0.433 0.000 1.126 119 V HN 0.144 nan 8.190 nan 0.000 0.513 120 F N 0.144 120.039 119.950 -0.091 0.000 2.563 120 F HA 0.797 6.878 4.527 2.589 0.000 0.316 120 F C 0.121 175.794 175.800 -0.212 0.000 1.076 120 F CA -0.949 56.960 58.000 -0.152 0.000 0.921 120 F CB 2.442 41.297 39.000 -0.243 0.000 1.209 120 F HN -0.149 nan 8.300 nan 0.000 0.462 121 K N 2.047 122.431 120.400 -0.027 0.000 2.535 121 K HA 0.451 6.016 4.320 2.076 0.000 0.250 121 K C -1.644 174.935 176.600 -0.036 0.000 0.948 121 K CA -0.616 55.645 56.287 -0.044 0.000 0.796 121 K CB 1.889 34.369 32.500 -0.033 0.000 1.216 121 K HN 0.375 nan 8.250 nan 0.000 0.432 122 F N 1.763 121.717 119.950 0.006 0.000 2.389 122 F HA 0.228 6.027 4.527 2.120 0.000 0.337 122 F C 0.658 176.517 175.800 0.099 0.000 1.112 122 F CA 0.031 58.033 58.000 0.003 0.000 1.192 122 F CB 1.030 39.875 39.000 -0.260 0.000 1.185 122 F HN 0.409 nan 8.300 nan 0.000 0.552 123 E N 3.190 123.667 120.200 0.461 0.000 2.265 123 E HA 0.158 5.754 4.350 2.076 0.000 0.262 123 E C -1.029 175.844 176.600 0.455 0.000 0.889 123 E CA -0.878 55.756 56.400 0.390 0.000 0.789 123 E CB 1.143 31.035 29.700 0.320 0.000 1.221 123 E HN 0.531 nan 8.360 nan 0.000 0.414 124 K N 3.255 123.903 120.400 0.414 0.000 2.451 124 K HA 0.106 5.671 4.320 2.076 0.000 0.280 124 K C -0.614 176.003 176.600 0.029 0.000 1.020 124 K CA -0.148 56.218 56.287 0.132 0.000 1.008 124 K CB 0.604 33.160 32.500 0.094 0.000 0.917 124 K HN 0.255 nan 8.250 nan 0.000 0.478 125 V N 3.266 123.133 119.914 -0.078 0.000 2.644 125 V HA 0.012 5.378 4.120 2.076 0.000 0.295 125 V C 1.375 177.428 176.094 -0.068 0.000 1.053 125 V CA -0.264 62.010 62.300 -0.043 0.000 0.987 125 V CB 1.519 33.318 31.823 -0.039 0.000 1.006 125 V HN 0.981 nan 8.190 nan 0.000 0.472 126 S N 1.850 117.534 115.700 -0.027 0.000 2.537 126 S HA -0.146 5.570 4.470 2.076 0.000 0.240 126 S C 0.983 175.567 174.600 -0.025 0.000 0.981 126 S CA 0.599 58.779 58.200 -0.033 0.000 0.948 126 S CB -0.736 62.456 63.200 -0.014 0.000 0.759 126 S HN 0.895 nan 8.310 nan 0.000 0.531 127 H N 0.921 119.932 119.070 -0.099 0.000 3.077 127 H HA 0.060 5.862 4.556 2.076 0.000 0.361 127 H C 1.534 176.791 175.328 -0.119 0.000 1.195 127 H CA 1.227 57.229 56.048 -0.078 0.000 1.389 127 H CB 0.404 30.145 29.762 -0.035 0.000 1.323 127 H HN 0.098 nan 8.280 nan 0.000 0.606 128 S N 1.004 116.185 115.700 -0.865 0.000 2.325 128 S HA -0.111 5.604 4.470 2.076 0.000 0.213 128 S C 1.238 175.619 174.600 -0.366 0.000 1.031 128 S CA 1.494 59.369 58.200 -0.542 0.000 0.984 128 S CB -0.107 62.832 63.200 -0.435 0.000 0.939 128 S HN 0.769 nan 8.310 nan 0.000 0.438 129 N N -0.103 118.398 118.700 -0.333 0.000 2.205 129 N HA 0.360 6.346 4.740 2.076 0.000 0.201 129 N C -0.700 174.740 175.510 -0.117 0.000 1.128 129 N CA -0.055 52.897 53.050 -0.164 0.000 0.867 129 N CB 0.730 39.163 38.487 -0.090 0.000 0.996 129 N HN 0.225 nan 8.380 nan 0.000 0.503 130 I N -0.264 120.205 120.570 -0.168 0.000 2.802 130 I HA 0.226 5.642 4.170 2.076 0.000 0.298 130 I C -1.329 174.656 176.117 -0.220 0.000 1.176 130 I CA -0.993 60.249 61.300 -0.098 0.000 1.025 130 I CB 1.424 39.382 38.000 -0.069 0.000 1.243 130 I HN -0.059 nan 8.210 nan 0.000 0.424 131 H N 5.232 124.179 119.070 -0.205 0.000 2.846 131 H HA 0.542 6.342 4.556 2.073 0.000 0.278 131 H C -0.684 174.318 175.328 -0.544 0.000 1.117 131 H CA -0.064 55.767 56.048 -0.361 0.000 1.406 131 H CB 0.581 30.200 29.762 -0.239 0.000 1.445 131 H HN 0.275 nan 8.280 nan 0.000 0.469 132 V N 4.837 124.412 119.914 -0.565 0.000 2.547 132 V HA 0.306 5.672 4.120 2.076 0.000 0.299 132 V C -0.544 175.184 176.094 -0.610 0.000 1.040 132 V CA -0.755 61.267 62.300 -0.465 0.000 0.913 132 V CB 0.798 32.426 31.823 -0.324 0.000 0.992 132 V HN 0.609 nan 8.190 nan 0.000 0.449 133 Y N 2.022 122.350 120.300 0.047 0.000 2.598 133 Y HA 0.624 6.420 4.550 2.077 0.000 0.340 133 Y C 0.256 176.268 175.900 0.186 0.000 1.038 133 Y CA -1.048 57.134 58.100 0.136 0.000 1.100 133 Y CB 1.781 40.347 38.460 0.177 0.000 1.281 133 Y HN 0.394 nan 8.280 nan 0.000 0.488 134 K N 1.094 121.745 120.400 0.418 0.000 2.281 134 K HA 0.563 6.129 4.320 2.076 0.000 0.242 134 K C -1.805 175.034 176.600 0.398 0.000 0.971 134 K CA -1.150 55.346 56.287 0.349 0.000 0.834 134 K CB 2.411 35.107 32.500 0.327 0.000 1.181 134 K HN 0.412 nan 8.250 nan 0.000 0.435 135 L N 3.456 124.875 121.223 0.326 0.000 2.280 135 L HA 0.393 5.979 4.340 2.076 0.000 0.287 135 L C -1.153 175.836 176.870 0.197 0.000 1.023 135 L CA -0.335 54.611 54.840 0.177 0.000 0.819 135 L CB 0.798 42.914 42.059 0.096 0.000 1.212 135 L HN 0.476 nan 8.230 nan 0.000 0.420 136 L N 5.095 126.374 121.223 0.093 0.000 2.307 136 L HA 0.333 5.919 4.340 2.076 0.000 0.282 136 L C -1.068 175.846 176.870 0.073 0.000 1.051 136 L CA -0.743 54.079 54.840 -0.030 0.000 0.804 136 L CB 1.251 43.223 42.059 -0.145 0.000 1.197 136 L HN 0.537 nan 8.230 nan 0.000 0.431 137 Y N 3.405 123.644 120.300 -0.101 0.000 2.328 137 Y HA 0.427 6.224 4.550 2.078 0.000 0.337 137 Y C -0.386 175.379 175.900 -0.224 0.000 1.008 137 Y CA -1.426 56.579 58.100 -0.159 0.000 1.129 137 Y CB 0.906 39.317 38.460 -0.081 0.000 1.185 137 Y HN 0.531 nan 8.280 nan 0.000 0.476 138 c N 5.740 123.935 118.600 -0.675 0.000 2.399 138 c HA 0.700 6.516 4.570 2.076 0.000 0.348 138 c C -0.821 172.708 174.090 -0.934 0.000 1.183 138 c CA -0.701 55.211 56.329 -0.694 0.000 2.023 138 c CB 1.213 43.452 42.510 -0.452 0.000 2.361 138 c HN 0.836 nan 8.230 nan 0.000 0.521 139 Q N 1.181 120.575 119.800 -0.676 0.000 2.271 139 Q HA 0.430 6.016 4.340 2.076 0.000 0.268 139 Q C -0.872 174.925 176.000 -0.339 0.000 1.021 139 Q CA -0.598 54.895 55.803 -0.516 0.000 0.802 139 Q CB 1.002 29.479 28.738 -0.436 0.000 1.282 139 Q HN 0.748 nan 8.270 nan 0.000 0.431 146 K N 1.239 121.500 120.400 -0.231 0.000 2.423 146 K HA 0.590 6.155 4.320 2.076 0.000 0.234 146 K C -0.533 175.891 176.600 -0.294 0.000 1.051 146 K CA -0.346 55.807 56.287 -0.222 0.000 1.021 146 K CB 0.902 33.280 32.500 -0.202 0.000 1.474 146 K HN 0.736 nan 8.250 nan 0.000 0.474 147 c N 3.591 122.044 118.600 -0.244 0.000 2.328 147 c HA 0.193 6.009 4.570 2.076 0.000 0.446 147 c C 0.923 174.860 174.090 -0.255 0.000 1.090 147 c CA -0.816 55.353 56.329 -0.266 0.000 1.510 147 c CB -1.152 41.234 42.510 -0.207 0.000 1.543 147 c HN 0.775 nan 8.230 nan 0.000 0.533 148 D N -0.376 119.871 120.400 -0.255 0.000 2.474 148 D HA -0.006 5.880 4.640 2.076 0.000 0.213 148 D C 0.190 176.337 176.300 -0.255 0.000 1.120 148 D CA 0.112 53.980 54.000 -0.220 0.000 0.836 148 D CB 0.327 41.053 40.800 -0.123 0.000 1.019 148 D HN 0.558 nan 8.370 nan 0.000 0.507 149 Q N 0.162 119.807 119.800 -0.259 0.000 2.274 149 Q HA 0.431 6.016 4.340 2.076 0.000 0.260 149 Q C -1.218 174.655 176.000 -0.212 0.000 0.974 149 Q CA -0.742 54.981 55.803 -0.133 0.000 0.876 149 Q CB 1.929 30.682 28.738 0.025 0.000 1.297 149 Q HN 0.118 nan 8.270 nan 0.000 0.446 150 Y N 0.577 120.934 120.300 0.095 0.000 2.419 150 Y HA 0.338 6.128 4.550 2.066 0.000 0.328 150 Y C 0.283 176.257 175.900 0.122 0.000 1.162 150 Y CA -1.030 57.135 58.100 0.108 0.000 1.174 150 Y CB 1.039 39.549 38.460 0.083 0.000 1.228 150 Y HN 0.404 nan 8.280 nan 0.000 0.473 151 I N 1.877 122.624 120.570 0.295 0.000 2.428 151 I HA 0.425 5.840 4.170 2.076 0.000 0.289 151 I C 0.618 176.844 176.117 0.181 0.000 1.019 151 I CA 0.121 61.549 61.300 0.213 0.000 1.351 151 I CB 0.642 38.766 38.000 0.206 0.000 1.412 151 I HN 0.790 nan 8.210 nan 0.000 0.513 152 G N 6.012 114.891 108.800 0.131 0.000 2.921 152 G HA2 0.676 5.881 3.960 2.076 0.000 0.291 152 G HA3 0.676 5.881 3.960 2.076 0.000 0.291 152 G C -1.161 173.790 174.900 0.085 0.000 1.370 152 G CA -0.444 44.716 45.100 0.100 0.000 0.847 152 G HN 0.267 nan 8.290 nan 0.000 0.532 153 I N 0.344 120.959 120.570 0.075 0.000 2.493 153 I HA 0.462 5.877 4.170 2.076 0.000 0.298 153 I C -0.966 175.228 176.117 0.128 0.000 0.998 153 I CA -0.752 60.594 61.300 0.077 0.000 1.137 153 I CB 1.503 39.531 38.000 0.046 0.000 1.310 153 I HN 0.621 nan 8.210 nan 0.000 0.445 154 H N 5.116 124.191 119.070 0.009 0.000 3.108 154 H HA 0.380 6.179 4.556 2.071 0.000 0.329 154 H C -0.580 174.751 175.328 0.005 0.000 0.978 154 H CA -0.692 55.360 56.048 0.007 0.000 1.413 154 H CB 1.165 30.931 29.762 0.008 0.000 1.670 154 H HN 0.609 nan 8.280 nan 0.000 0.512 155 R N 3.564 123.851 120.500 -0.354 0.000 2.308 155 R HA 0.256 5.841 4.340 2.076 0.000 0.305 155 R C -0.698 175.382 176.300 -0.367 0.000 1.053 155 R CA -0.556 55.384 56.100 -0.266 0.000 0.957 155 R CB 0.532 30.745 30.300 -0.145 0.000 1.022 155 R HN 0.734 nan 8.270 nan 0.000 0.461 156 D N 2.702 122.981 120.400 -0.201 0.000 2.451 156 D HA 0.031 5.917 4.640 2.076 0.000 0.259 156 D C 0.534 176.777 176.300 -0.095 0.000 1.201 156 D CA -0.689 53.227 54.000 -0.141 0.000 1.028 156 D CB 0.538 41.298 40.800 -0.066 0.000 1.095 156 D HN 0.675 nan 8.370 nan 0.000 0.539 157 R N -0.901 119.565 120.500 -0.057 0.000 2.323 157 R HA 0.124 5.709 4.340 2.076 0.000 0.198 157 R C -0.026 176.256 176.300 -0.030 0.000 0.988 157 R CA 0.279 56.356 56.100 -0.038 0.000 1.041 157 R CB -0.613 29.674 30.300 -0.022 0.000 0.926 157 R HN 0.198 nan 8.270 nan 0.000 0.476 158 N N 0.038 118.718 118.700 -0.032 0.000 2.236 158 N HA 0.137 6.122 4.740 2.076 0.000 0.196 158 N C 0.637 176.130 175.510 -0.027 0.000 1.114 158 N CA 0.803 53.838 53.050 -0.025 0.000 0.859 158 N CB 1.507 39.981 38.487 -0.022 0.000 0.982 158 N HN 0.451 nan 8.380 nan 0.000 0.493 159 G N -0.045 108.733 108.800 -0.036 0.000 2.176 159 G HA2 -0.259 4.947 3.960 2.076 0.000 0.232 159 G HA3 -0.259 4.947 3.960 2.076 0.000 0.232 159 G C -0.374 174.505 174.900 -0.034 0.000 0.986 159 G CA -0.499 44.581 45.100 -0.034 0.000 0.643 159 G HN 0.271 nan 8.290 nan 0.000 0.522 160 N N 1.165 119.842 118.700 -0.038 0.000 2.452 160 N HA 0.218 6.204 4.740 2.076 0.000 0.266 160 N C 0.419 175.906 175.510 -0.039 0.000 1.175 160 N CA 0.085 53.116 53.050 -0.032 0.000 0.945 160 N CB 0.441 38.910 38.487 -0.031 0.000 1.063 160 N HN 0.400 nan 8.380 nan 0.000 0.472 161 R N 2.866 123.354 120.500 -0.019 0.000 2.612 161 R HA 0.121 5.707 4.340 2.076 0.000 0.273 161 R C 0.220 176.518 176.300 -0.003 0.000 1.376 161 R CA -0.195 55.899 56.100 -0.009 0.000 1.171 161 R CB 0.238 30.549 30.300 0.019 0.000 1.151 161 R HN 0.258 nan 8.270 nan 0.000 0.560 162 R N 1.748 122.244 120.500 -0.008 0.000 2.490 162 R HA 0.140 5.725 4.340 2.076 0.000 0.280 162 R C -0.239 176.068 176.300 0.011 0.000 1.077 162 R CA -0.669 55.429 56.100 -0.004 0.000 1.065 162 R CB 0.580 30.886 30.300 0.011 0.000 1.003 162 R HN 0.138 nan 8.270 nan 0.000 0.470 163 L N 3.697 124.903 121.223 -0.028 0.000 2.261 163 L HA 0.255 5.841 4.340 2.076 0.000 0.289 163 L C -0.211 176.655 176.870 -0.008 0.000 1.059 163 L CA 0.117 54.943 54.840 -0.023 0.000 0.816 163 L CB 1.288 43.283 42.059 -0.106 0.000 1.191 163 L HN 0.480 nan 8.230 nan 0.000 0.431 164 V N 1.547 121.481 119.914 0.033 0.000 3.206 164 V HA 0.614 5.980 4.120 2.076 0.000 0.305 164 V C -0.575 175.549 176.094 0.050 0.000 1.257 164 V CA -1.015 61.300 62.300 0.024 0.000 1.057 164 V CB 2.096 33.937 31.823 0.029 0.000 1.075 164 V HN 0.093 nan 8.190 nan 0.000 0.443 165 V N 2.047 121.983 119.914 0.036 0.000 2.389 165 V HA 0.547 5.913 4.120 2.076 0.000 0.264 165 V C 0.509 176.641 176.094 0.063 0.000 1.049 165 V CA 0.832 63.183 62.300 0.084 0.000 0.932 165 V CB 0.500 32.392 31.823 0.115 0.000 1.011 165 V HN 1.164 nan 8.190 nan 0.000 0.475 166 T N 2.772 117.372 114.554 0.077 0.000 2.863 166 T HA 0.318 5.914 4.350 2.076 0.000 0.285 166 T C 0.858 175.602 174.700 0.074 0.000 1.009 166 T CA -0.650 61.476 62.100 0.044 0.000 0.989 166 T CB 1.638 70.523 68.868 0.029 0.000 1.004 166 T HN 0.860 nan 8.240 nan 0.000 0.455 167 E N 2.534 122.765 120.200 0.053 0.000 2.520 167 E HA 0.168 5.764 4.350 2.076 0.000 0.201 167 E C 0.419 177.056 176.600 0.061 0.000 1.122 167 E CA 0.214 56.656 56.400 0.070 0.000 0.896 167 E CB 0.266 29.995 29.700 0.048 0.000 0.891 167 E HN 0.617 nan 8.360 nan 0.000 0.533 168 E N -0.224 120.006 120.200 0.050 0.000 2.432 168 E HA 0.121 5.717 4.350 2.076 0.000 0.279 168 E C -1.169 175.445 176.600 0.023 0.000 1.099 168 E CA -0.905 55.511 56.400 0.026 0.000 0.859 168 E CB 0.981 30.688 29.700 0.012 0.000 1.402 168 E HN 0.081 nan 8.360 nan 0.000 0.451 169 N N -0.170 118.527 118.700 -0.004 0.000 2.738 169 N HA -0.127 5.858 4.740 2.076 0.000 0.249 169 N C -2.890 172.618 175.510 -0.002 0.000 1.047 169 N CA 0.507 53.549 53.050 -0.013 0.000 0.707 169 N CB -1.230 37.261 38.487 0.005 0.000 0.937 169 N HN 0.123 nan 8.380 nan 0.000 0.545 170 P HA 0.040 nan 4.420 nan 0.000 0.267 170 P C 0.301 177.613 177.300 0.019 0.000 1.200 170 P CA -0.265 62.847 63.100 0.021 0.000 0.772 170 P CB 0.551 32.204 31.700 -0.078 0.000 0.855 171 L N 0.013 121.280 121.223 0.074 0.000 2.334 171 L HA 0.543 6.129 4.340 2.076 0.000 0.277 171 L C -0.320 176.613 176.870 0.106 0.000 1.075 171 L CA -0.390 54.494 54.840 0.073 0.000 0.804 171 L CB 1.101 43.225 42.059 0.109 0.000 1.174 171 L HN 0.283 nan 8.230 nan 0.000 0.438 172 E N 3.979 124.238 120.200 0.098 0.000 2.212 172 E HA 0.679 6.275 4.350 2.076 0.000 0.268 172 E C -1.311 175.383 176.600 0.155 0.000 0.902 172 E CA -0.765 55.709 56.400 0.122 0.000 0.779 172 E CB 2.772 32.522 29.700 0.083 0.000 1.172 172 E HN 0.593 nan 8.360 nan 0.000 0.409 173 L N 1.645 122.979 121.223 0.185 0.000 2.388 173 L HA 0.585 6.171 4.340 2.076 0.000 0.264 173 L C -0.997 175.959 176.870 0.142 0.000 0.998 173 L CA -1.111 53.844 54.840 0.192 0.000 0.817 173 L CB 2.105 44.337 42.059 0.288 0.000 1.338 173 L HN 0.241 nan 8.230 nan 0.000 0.414 174 V N 3.113 123.079 119.914 0.086 0.000 2.495 174 V HA 0.454 5.820 4.120 2.076 0.000 0.298 174 V C -0.240 175.911 176.094 0.096 0.000 1.031 174 V CA -0.551 61.777 62.300 0.047 0.000 0.871 174 V CB 2.026 33.818 31.823 -0.051 0.000 0.988 174 V HN 0.476 nan 8.190 nan 0.000 0.432 175 L N 5.341 126.614 121.223 0.084 0.000 2.255 175 L HA 0.503 6.089 4.340 2.076 0.000 0.289 175 L C -0.593 176.413 176.870 0.227 0.000 1.046 175 L CA -0.456 54.440 54.840 0.093 0.000 0.816 175 L CB 1.198 43.148 42.059 -0.181 0.000 1.197 175 L HN 0.429 nan 8.230 nan 0.000 0.427 176 L N 4.394 125.810 121.223 0.323 0.000 2.265 176 L HA 0.362 5.947 4.340 2.076 0.000 0.289 176 L C 0.175 177.245 176.870 0.334 0.000 1.033 176 L CA -0.525 54.509 54.840 0.323 0.000 0.814 176 L CB 0.976 43.221 42.059 0.310 0.000 1.203 176 L HN 0.380 nan 8.230 nan 0.000 0.423 177 K N 4.179 124.691 120.400 0.186 0.000 2.511 177 K HA 0.404 5.970 4.320 2.076 0.000 0.280 177 K C -0.200 176.302 176.600 -0.163 0.000 1.008 177 K CA 0.765 56.876 56.287 -0.292 0.000 1.050 177 K CB 0.456 32.845 32.500 -0.186 0.000 0.889 177 K HN 0.773 nan 8.250 nan 0.000 0.484 178 A N 3.994 126.583 122.820 -0.385 0.000 2.272 178 A HA 0.589 6.155 4.320 2.076 0.000 0.275 178 A C -0.417 177.096 177.584 -0.118 0.000 1.096 178 A CA -0.261 51.635 52.037 -0.234 0.000 0.822 178 A CB 0.373 19.053 19.000 -0.535 0.000 1.088 178 A HN 0.837 nan 8.150 nan 0.000 0.495 179 K N 0.000 120.396 120.400 -0.007 0.000 2.780 179 K HA 0.000 5.566 4.320 2.076 0.000 0.191 179 K CA 0.000 56.288 56.287 0.001 0.000 0.838 179 K CB 0.000 32.521 32.500 0.035 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543