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 1cl7_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLY LPVSLGDQAS IScRSSNNGN TYLEWYLQKP GQSPQLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGIYYcFQ GSHFPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 3.705 123.591 119.914 -0.046 0.000 2.372 2 V HA 0.196 4.317 4.120 0.001 0.000 0.261 2 V C -0.016 176.042 176.094 -0.059 0.000 1.055 2 V CA -0.524 61.732 62.300 -0.074 0.000 0.930 2 V CB 0.312 32.041 31.823 -0.156 0.000 1.031 2 V HN 0.413 nan 8.190 nan 0.000 0.479 3 L N 6.215 127.420 121.223 -0.030 0.000 2.433 3 L HA 0.303 4.643 4.340 0.001 0.000 0.275 3 L C 0.174 177.038 176.870 -0.011 0.000 1.128 3 L CA 0.141 54.974 54.840 -0.012 0.000 0.875 3 L CB -0.095 41.965 42.059 0.002 0.000 1.171 3 L HN 0.563 nan 8.230 nan 0.000 0.463 4 M N 3.127 122.724 119.600 -0.005 0.000 2.180 4 M HA 0.310 4.791 4.480 0.001 0.000 0.358 4 M C 0.134 176.454 176.300 0.032 0.000 1.233 4 M CA 0.486 55.785 55.300 -0.002 0.000 1.114 4 M CB 1.102 33.698 32.600 -0.007 0.000 1.594 4 M HN 0.517 nan 8.290 nan 0.000 0.467 5 T N 4.732 119.309 114.554 0.038 0.000 2.841 5 T HA 0.552 4.903 4.350 0.001 0.000 0.285 5 T C -0.865 173.878 174.700 0.071 0.000 0.991 5 T CA -0.698 61.431 62.100 0.049 0.000 0.966 5 T CB 1.111 70.003 68.868 0.040 0.000 0.962 5 T HN 0.592 nan 8.240 nan 0.000 0.438 6 Q N 1.184 121.029 119.800 0.074 0.000 2.387 6 Q HA 0.767 5.108 4.340 0.001 0.000 0.273 6 Q C -0.934 175.109 176.000 0.072 0.000 1.089 6 Q CA -0.923 54.946 55.803 0.110 0.000 0.824 6 Q CB 2.539 31.361 28.738 0.140 0.000 1.367 6 Q HN 0.486 nan 8.270 nan 0.000 0.443 7 T N 2.450 117.059 114.554 0.091 0.000 3.105 7 T HA 0.437 4.788 4.350 0.001 0.000 0.321 7 T C -2.692 172.037 174.700 0.048 0.000 1.135 7 T CA -0.947 61.183 62.100 0.051 0.000 1.053 7 T CB 1.781 70.677 68.868 0.046 0.000 1.133 7 T HN 0.398 nan 8.240 nan 0.000 0.463 8 P HA 0.398 nan 4.420 nan 0.000 0.283 8 P C 0.928 178.205 177.300 -0.039 0.000 1.278 8 P CA -0.793 62.311 63.100 0.006 0.000 0.834 8 P CB 1.237 32.951 31.700 0.024 0.000 1.150 9 L N -0.271 120.886 121.223 -0.110 0.000 2.046 9 L HA -0.045 4.295 4.340 0.001 0.000 0.208 9 L C 0.161 176.768 176.870 -0.437 0.000 1.077 9 L CA 1.767 56.416 54.840 -0.318 0.000 0.747 9 L CB -0.169 41.627 42.059 -0.438 0.000 0.896 9 L HN 0.326 nan 8.230 nan 0.000 0.432 10 Y N -0.440 119.862 120.300 0.003 0.000 2.391 10 Y HA 0.431 4.981 4.550 0.001 0.000 0.341 10 Y C -0.359 175.552 175.900 0.019 0.000 0.965 10 Y CA -0.885 57.223 58.100 0.013 0.000 1.067 10 Y CB 1.938 40.396 38.460 -0.003 0.000 1.199 10 Y HN -0.192 nan 8.280 nan 0.000 0.450 11 L N 6.711 128.051 121.223 0.194 0.000 2.415 11 L HA 0.615 4.956 4.340 0.001 0.000 0.268 11 L C -3.348 173.588 176.870 0.110 0.000 0.984 11 L CA -2.017 52.888 54.840 0.107 0.000 0.853 11 L CB 1.903 43.982 42.059 0.033 0.000 1.215 11 L HN 0.399 nan 8.230 nan 0.000 0.419 12 P HA 0.636 nan 4.420 nan 0.000 0.299 12 P C -1.133 176.209 177.300 0.071 0.000 1.323 12 P CA -0.404 62.766 63.100 0.115 0.000 0.896 12 P CB 2.223 34.023 31.700 0.166 0.000 1.081 13 V N -0.964 118.978 119.914 0.048 0.000 3.226 13 V HA 0.639 4.760 4.120 0.001 0.000 0.304 13 V C -0.333 175.763 176.094 0.005 0.000 1.336 13 V CA -0.890 61.420 62.300 0.016 0.000 1.066 13 V CB 1.473 33.289 31.823 -0.012 0.000 1.087 13 V HN 0.366 nan 8.190 nan 0.000 0.451 14 S N 1.163 116.858 115.700 -0.009 0.000 2.681 14 S HA 0.672 5.143 4.470 0.001 0.000 0.270 14 S C -0.169 174.418 174.600 -0.022 0.000 1.209 14 S CA -0.656 57.533 58.200 -0.018 0.000 0.988 14 S CB 0.801 63.988 63.200 -0.021 0.000 1.006 14 S HN 0.654 nan 8.310 nan 0.000 0.558 15 L N 1.259 122.469 121.223 -0.022 0.000 2.452 15 L HA 0.282 4.623 4.340 0.001 0.000 0.267 15 L C 1.637 178.490 176.870 -0.028 0.000 1.188 15 L CA 0.683 55.510 54.840 -0.021 0.000 0.821 15 L CB -0.333 41.716 42.059 -0.017 0.000 1.102 15 L HN 1.109 nan 8.230 nan 0.000 0.470 16 G N 2.001 110.781 108.800 -0.034 0.000 2.175 16 G HA2 -0.249 3.711 3.960 0.001 0.000 0.265 16 G HA3 -0.249 3.711 3.960 0.001 0.000 0.265 16 G C 0.023 174.893 174.900 -0.050 0.000 0.979 16 G CA 0.240 45.316 45.100 -0.041 0.000 0.663 16 G HN 0.642 nan 8.290 nan 0.000 0.533 17 D N -0.372 119.996 120.400 -0.054 0.000 2.294 17 D HA 0.530 5.170 4.640 0.001 0.000 0.250 17 D C 0.487 176.737 176.300 -0.084 0.000 1.058 17 D CA -0.250 53.715 54.000 -0.058 0.000 0.950 17 D CB 0.791 41.563 40.800 -0.046 0.000 1.158 17 D HN 0.391 nan 8.370 nan 0.000 0.453 18 Q N 0.401 120.150 119.800 -0.085 0.000 2.243 18 Q HA 0.614 4.955 4.340 0.001 0.000 0.252 18 Q C -1.546 174.383 176.000 -0.119 0.000 0.909 18 Q CA -0.760 54.976 55.803 -0.112 0.000 0.922 18 Q CB 1.061 29.740 28.738 -0.099 0.000 1.215 18 Q HN 0.495 nan 8.270 nan 0.000 0.427 19 A N 2.681 125.403 122.820 -0.164 0.000 2.365 19 A HA 0.708 5.029 4.320 0.001 0.000 0.318 19 A C -1.161 176.301 177.584 -0.204 0.000 1.091 19 A CA -0.647 51.284 52.037 -0.177 0.000 0.763 19 A CB 2.046 20.912 19.000 -0.224 0.000 1.248 19 A HN 0.656 nan 8.150 nan 0.000 0.442 20 S N 1.702 117.299 115.700 -0.172 0.000 2.746 20 S HA 0.456 4.926 4.470 0.001 0.000 0.273 20 S C -0.598 173.910 174.600 -0.154 0.000 1.172 20 S CA -0.210 57.887 58.200 -0.171 0.000 1.116 20 S CB 0.283 63.417 63.200 -0.109 0.000 1.057 20 S HN 0.562 nan 8.310 nan 0.000 0.483 21 I N 2.792 123.222 120.570 -0.233 0.000 2.488 21 I HA 0.551 4.722 4.170 0.001 0.000 0.299 21 I C 0.493 176.586 176.117 -0.040 0.000 0.984 21 I CA -0.334 60.873 61.300 -0.155 0.000 1.250 21 I CB 1.681 39.524 38.000 -0.262 0.000 1.389 21 I HN 0.591 nan 8.210 nan 0.000 0.488 22 S N 4.798 120.584 115.700 0.143 0.000 2.542 22 S HA 0.612 5.082 4.470 0.001 0.000 0.293 22 S C -0.968 173.865 174.600 0.389 0.000 1.089 22 S CA -0.714 57.652 58.200 0.276 0.000 0.961 22 S CB 1.862 65.152 63.200 0.151 0.000 1.062 22 S HN 0.766 nan 8.310 nan 0.000 0.483 23 c N 2.654 121.523 118.600 0.447 0.000 2.493 23 c HA 0.837 5.407 4.570 0.001 0.000 0.326 23 c C -0.352 173.881 174.090 0.238 0.000 1.200 23 c CA -0.454 56.042 56.329 0.278 0.000 1.739 23 c CB 1.118 43.691 42.510 0.104 0.000 2.300 23 c HN 1.092 nan 8.230 nan 0.000 0.500 24 R N 2.523 123.113 120.500 0.151 0.000 2.686 24 R HA 0.572 4.912 4.340 0.001 0.000 0.283 24 R C -1.224 175.134 176.300 0.096 0.000 0.978 24 R CA -0.193 55.983 56.100 0.126 0.000 0.897 24 R CB 2.112 32.458 30.300 0.078 0.000 1.192 24 R HN 0.759 nan 8.270 nan 0.000 0.457 25 S N 0.347 116.109 115.700 0.103 0.000 2.449 25 S HA 0.140 4.611 4.470 0.001 0.000 0.310 25 S C 0.928 175.542 174.600 0.022 0.000 1.096 25 S CA -0.616 57.617 58.200 0.054 0.000 1.095 25 S CB 1.554 64.811 63.200 0.096 0.000 1.007 25 S HN 0.724 nan 8.310 nan 0.000 0.474 26 S N 4.451 120.151 115.700 -0.001 0.000 2.382 26 S HA -0.104 4.367 4.470 0.001 0.000 0.228 26 S C 0.918 175.517 174.600 -0.002 0.000 1.027 26 S CA 1.372 59.572 58.200 0.000 0.000 0.991 26 S CB -0.294 62.904 63.200 -0.004 0.000 0.823 26 S HN 0.788 nan 8.310 nan 0.000 0.469 27 N N 0.146 118.905 118.700 0.098 0.000 2.428 27 N HA 0.207 4.947 4.740 0.001 0.000 0.249 27 N C 1.047 176.601 175.510 0.073 0.000 1.092 27 N CA 0.131 53.215 53.050 0.057 0.000 0.833 27 N CB -0.179 38.317 38.487 0.015 0.000 1.575 27 N HN 0.018 nan 8.380 nan 0.000 0.476 28 N N 0.916 119.680 118.700 0.107 0.000 2.182 28 N HA -0.133 4.608 4.740 0.001 0.000 0.192 28 N C 0.901 176.461 175.510 0.083 0.000 1.007 28 N CA 2.117 55.233 53.050 0.110 0.000 0.873 28 N CB -0.247 38.355 38.487 0.191 0.000 0.998 28 N HN 0.489 nan 8.380 nan 0.000 0.436 29 G N 0.060 108.907 108.800 0.079 0.000 2.186 29 G HA2 -0.176 3.784 3.960 0.001 0.000 0.130 29 G HA3 -0.176 3.784 3.960 0.001 0.000 0.130 29 G C -0.851 174.052 174.900 0.006 0.000 1.031 29 G CA -0.061 45.064 45.100 0.042 0.000 0.697 29 G HN 0.557 nan 8.290 nan 0.000 0.494 30 N N -0.758 117.929 118.700 -0.023 0.000 2.446 30 N HA 0.581 5.322 4.740 0.001 0.000 0.272 30 N C -0.740 174.583 175.510 -0.312 0.000 1.127 30 N CA -0.691 52.241 53.050 -0.196 0.000 0.896 30 N CB 1.062 39.337 38.487 -0.353 0.000 1.658 30 N HN 0.011 nan 8.380 nan 0.000 0.483 31 T N 1.188 115.583 114.554 -0.264 0.000 2.832 31 T HA 0.176 4.526 4.350 0.001 0.000 0.296 31 T C -0.566 173.888 174.700 -0.410 0.000 0.968 31 T CA 0.252 62.247 62.100 -0.174 0.000 1.107 31 T CB 0.059 68.946 68.868 0.032 0.000 0.916 31 T HN 0.436 nan 8.240 nan 0.000 0.517 32 Y N 2.581 122.794 120.300 -0.145 0.000 2.724 32 Y HA 0.359 4.910 4.550 0.002 0.000 0.370 32 Y C 0.156 175.852 175.900 -0.341 0.000 0.978 32 Y CA -0.989 56.996 58.100 -0.193 0.000 1.443 32 Y CB 0.099 38.446 38.460 -0.190 0.000 1.386 32 Y HN 0.441 nan 8.280 nan 0.000 0.557 33 L N 1.341 122.361 121.223 -0.339 0.000 2.361 33 L HA 0.421 4.762 4.340 0.001 0.000 0.278 33 L C -0.548 176.155 176.870 -0.278 0.000 1.113 33 L CA -0.072 54.445 54.840 -0.538 0.000 0.849 33 L CB 0.667 42.150 42.059 -0.959 0.000 1.155 33 L HN 0.159 nan 8.230 nan 0.000 0.452 34 E N 4.141 124.187 120.200 -0.256 0.000 2.222 34 E HA 0.472 4.822 4.350 0.001 0.000 0.267 34 E C -1.850 174.605 176.600 -0.242 0.000 0.884 34 E CA 0.090 56.441 56.400 -0.082 0.000 0.764 34 E CB 1.211 31.076 29.700 0.276 0.000 1.169 34 E HN 0.591 nan 8.360 nan 0.000 0.413 35 W N 3.159 124.406 121.300 -0.087 0.000 2.417 35 W HA 0.433 5.094 4.660 0.001 0.000 0.315 35 W C -0.815 175.575 176.519 -0.215 0.000 1.045 35 W CA -0.489 56.864 57.345 0.012 0.000 1.221 35 W CB 0.859 30.391 29.460 0.121 0.000 1.309 35 W HN 0.484 nan 8.180 nan 0.000 0.453 36 Y N 3.093 123.637 120.300 0.407 0.000 2.487 36 Y HA 0.622 5.173 4.550 0.002 0.000 0.337 36 Y C -0.337 175.683 175.900 0.200 0.000 1.076 36 Y CA -1.333 56.919 58.100 0.253 0.000 1.115 36 Y CB 1.623 40.206 38.460 0.205 0.000 1.235 36 Y HN 0.140 nan 8.280 nan 0.000 0.468 37 L N 3.094 124.409 121.223 0.154 0.000 2.372 37 L HA 0.466 4.807 4.340 0.001 0.000 0.273 37 L C -1.111 175.761 176.870 0.002 0.000 0.989 37 L CA -0.571 54.188 54.840 -0.135 0.000 0.841 37 L CB 1.562 43.455 42.059 -0.276 0.000 1.225 37 L HN 0.702 nan 8.230 nan 0.000 0.414 38 Q N 4.459 124.289 119.800 0.049 0.000 2.307 38 Q HA 0.454 4.794 4.340 0.001 0.000 0.262 38 Q C -0.842 175.180 176.000 0.038 0.000 0.961 38 Q CA -0.746 55.104 55.803 0.078 0.000 0.882 38 Q CB 1.335 30.164 28.738 0.152 0.000 1.264 38 Q HN 0.617 nan 8.270 nan 0.000 0.446 39 K N 3.230 123.648 120.400 0.030 0.000 2.399 39 K HA 0.457 4.778 4.320 0.001 0.000 0.247 39 K C -2.424 174.202 176.600 0.044 0.000 1.036 39 K CA -1.882 54.425 56.287 0.035 0.000 0.977 39 K CB 0.129 32.647 32.500 0.031 0.000 1.272 39 K HN 0.478 nan 8.250 nan 0.000 0.501 40 P HA 0.052 nan 4.420 nan 0.000 0.270 40 P C 0.037 177.355 177.300 0.031 0.000 1.242 40 P CA 0.614 63.740 63.100 0.044 0.000 0.768 40 P CB 0.148 31.875 31.700 0.044 0.000 0.820 41 G N 2.157 110.973 108.800 0.027 0.000 2.221 41 G HA2 -0.256 3.704 3.960 0.001 0.000 0.265 41 G HA3 -0.256 3.704 3.960 0.001 0.000 0.265 41 G C -0.065 174.838 174.900 0.005 0.000 1.041 41 G CA -0.139 44.969 45.100 0.014 0.000 0.807 41 G HN 0.554 nan 8.290 nan 0.000 0.502 42 Q N -0.751 119.052 119.800 0.006 0.000 2.552 42 Q HA 0.703 5.044 4.340 0.001 0.000 0.289 42 Q C 0.137 176.128 176.000 -0.016 0.000 1.097 42 Q CA -0.384 55.419 55.803 0.000 0.000 0.812 42 Q CB 1.752 30.498 28.738 0.013 0.000 1.460 42 Q HN 0.492 nan 8.270 nan 0.000 0.452 43 S N -0.136 115.552 115.700 -0.021 0.000 2.654 43 S HA 0.515 4.986 4.470 0.001 0.000 0.283 43 S C -2.565 172.027 174.600 -0.013 0.000 1.180 43 S CA -1.526 56.645 58.200 -0.048 0.000 1.021 43 S CB 0.716 63.884 63.200 -0.054 0.000 1.018 43 S HN 0.279 nan 8.310 nan 0.000 0.532 44 P HA 0.157 nan 4.420 nan 0.000 0.264 44 P C -0.982 176.473 177.300 0.258 0.000 1.229 44 P CA 0.065 63.219 63.100 0.090 0.000 0.780 44 P CB -0.060 31.582 31.700 -0.096 0.000 0.808 45 Q N 2.715 122.645 119.800 0.216 0.000 2.323 45 Q HA 0.235 4.576 4.340 0.001 0.000 0.257 45 Q C 0.032 176.098 176.000 0.111 0.000 1.022 45 Q CA -0.805 55.095 55.803 0.161 0.000 0.919 45 Q CB 0.450 29.229 28.738 0.068 0.000 1.220 45 Q HN 0.395 nan 8.270 nan 0.000 0.427 46 L N 3.230 124.462 121.223 0.014 0.000 2.540 46 L HA -0.088 4.253 4.340 0.001 0.000 0.276 46 L C -0.375 176.421 176.870 -0.123 0.000 1.212 46 L CA 1.072 55.654 54.840 -0.430 0.000 0.893 46 L CB 0.305 42.074 42.059 -0.483 0.000 1.138 46 L HN 0.792 nan 8.230 nan 0.000 0.491 47 L N 4.430 125.590 121.223 -0.105 0.000 2.600 47 L HA 0.370 4.711 4.340 0.001 0.000 0.213 47 L C 0.037 176.973 176.870 0.111 0.000 1.045 47 L CA -0.100 54.754 54.840 0.023 0.000 0.863 47 L CB 0.330 42.422 42.059 0.055 0.000 1.189 47 L HN 0.518 nan 8.230 nan 0.000 0.484 48 I N -0.875 119.788 120.570 0.155 0.000 2.828 48 I HA 0.345 4.515 4.170 0.001 0.000 0.302 48 I C -1.224 175.008 176.117 0.191 0.000 1.101 48 I CA -0.733 60.670 61.300 0.172 0.000 1.031 48 I CB 2.227 40.404 38.000 0.295 0.000 1.231 48 I HN -0.014 nan 8.210 nan 0.000 0.427 49 Y N 2.151 122.509 120.300 0.097 0.000 2.562 49 Y HA 0.599 5.150 4.550 0.001 0.000 0.345 49 Y C -0.126 175.800 175.900 0.043 0.000 1.045 49 Y CA -2.299 55.833 58.100 0.054 0.000 1.028 49 Y CB 1.075 39.558 38.460 0.039 0.000 1.297 49 Y HN 0.548 nan 8.280 nan 0.000 0.463 50 K N 2.018 122.580 120.400 0.269 0.000 3.035 50 K HA -0.216 4.105 4.320 0.001 0.000 0.262 50 K C 0.183 176.790 176.600 0.012 0.000 1.024 50 K CA 0.997 57.303 56.287 0.032 0.000 0.748 50 K CB -1.572 30.963 32.500 0.057 0.000 1.247 50 K HN 0.916 nan 8.250 nan 0.000 0.482 51 V N -4.402 115.534 119.914 0.036 0.000 0.451 51 V HA -0.412 3.709 4.120 0.001 0.000 0.092 51 V C 1.187 177.392 176.094 0.185 0.000 2.521 51 V CA 2.338 64.714 62.300 0.127 0.000 3.704 51 V CB -1.207 30.747 31.823 0.220 0.000 0.977 51 V HN 0.564 nan 8.190 nan 0.000 1.027 52 S N -1.430 114.331 115.700 0.101 0.000 2.649 52 S HA 0.236 4.707 4.470 0.001 0.000 0.246 52 S C 0.205 174.790 174.600 -0.026 0.000 1.057 52 S CA 0.341 58.583 58.200 0.070 0.000 1.051 52 S CB 0.199 63.434 63.200 0.059 0.000 1.018 52 S HN 0.711 nan 8.310 nan 0.000 0.569 53 N N 4.171 122.788 118.700 -0.138 0.000 2.498 53 N HA 0.129 4.869 4.740 0.001 0.000 0.277 53 N C -0.092 175.112 175.510 -0.510 0.000 1.208 53 N CA -0.210 52.594 53.050 -0.409 0.000 1.029 53 N CB 0.050 38.080 38.487 -0.761 0.000 1.403 53 N HN 0.451 nan 8.380 nan 0.000 0.500 54 R N 1.221 121.603 120.500 -0.197 0.000 2.502 54 R HA 0.033 4.374 4.340 0.001 0.000 0.292 54 R C -0.049 176.222 176.300 -0.048 0.000 0.998 54 R CA -0.453 55.612 56.100 -0.058 0.000 1.056 54 R CB 0.075 30.387 30.300 0.019 0.000 0.939 54 R HN 0.209 nan 8.270 nan 0.000 0.411 55 F N 2.401 122.299 119.950 -0.086 0.000 2.587 55 F HA -0.042 4.486 4.527 0.001 0.000 0.327 55 F C 0.313 176.145 175.800 0.053 0.000 1.232 55 F CA -0.189 57.867 58.000 0.095 0.000 1.353 55 F CB 0.606 39.707 39.000 0.169 0.000 1.156 55 F HN 0.612 nan 8.300 nan 0.000 0.599 56 S N 2.120 117.352 115.700 -0.780 0.000 2.506 56 S HA 0.387 4.858 4.470 0.001 0.000 0.291 56 S C 0.900 175.226 174.600 -0.458 0.000 1.230 56 S CA 0.636 58.483 58.200 -0.589 0.000 1.107 56 S CB -0.304 62.499 63.200 -0.662 0.000 0.942 56 S HN 1.180 nan 8.310 nan 0.000 0.502 57 G N 1.993 110.666 108.800 -0.213 0.000 2.284 57 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 57 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 57 G C 0.272 175.119 174.900 -0.088 0.000 1.009 57 G CA -0.198 44.820 45.100 -0.135 0.000 0.625 57 G HN 1.332 nan 8.290 nan 0.000 0.501 58 V N 1.966 121.824 119.914 -0.093 0.000 2.585 58 V HA 0.607 4.728 4.120 0.001 0.000 0.296 58 V C -1.216 174.863 176.094 -0.025 0.000 1.035 58 V CA -1.052 61.159 62.300 -0.149 0.000 1.084 58 V CB 0.682 32.380 31.823 -0.208 0.000 0.953 58 V HN 0.187 nan 8.190 nan 0.000 0.483 59 P HA 0.071 nan 4.420 nan 0.000 0.270 59 P C 0.445 177.904 177.300 0.266 0.000 1.227 59 P CA 0.319 63.556 63.100 0.227 0.000 0.788 59 P CB 0.365 32.296 31.700 0.386 0.000 0.926 60 D N 1.399 121.890 120.400 0.151 0.000 2.264 60 D HA -0.172 4.468 4.640 0.001 0.000 0.208 60 D C 1.583 177.929 176.300 0.077 0.000 0.966 60 D CA 1.137 55.193 54.000 0.093 0.000 0.864 60 D CB -0.343 40.483 40.800 0.044 0.000 0.933 60 D HN 0.244 nan 8.370 nan 0.000 0.499 61 R N -0.723 119.824 120.500 0.078 0.000 2.091 61 R HA -0.050 4.291 4.340 0.001 0.000 0.238 61 R C 0.256 176.422 176.300 -0.225 0.000 1.136 61 R CA 0.689 56.714 56.100 -0.126 0.000 0.959 61 R CB -0.199 29.937 30.300 -0.274 0.000 0.856 61 R HN 0.090 nan 8.270 nan 0.000 0.437 62 F N 0.487 120.424 119.950 -0.021 0.000 2.438 62 F HA 0.216 4.743 4.527 0.000 0.000 0.360 62 F C -0.006 175.765 175.800 -0.049 0.000 1.118 62 F CA -0.031 57.947 58.000 -0.036 0.000 1.164 62 F CB 1.315 40.324 39.000 0.015 0.000 1.131 62 F HN -0.227 nan 8.300 nan 0.000 0.527 63 S N 1.808 117.519 115.700 0.018 0.000 2.519 63 S HA 0.701 5.172 4.470 0.001 0.000 0.309 63 S C 0.182 174.765 174.600 -0.028 0.000 1.100 63 S CA -0.889 57.313 58.200 0.002 0.000 1.059 63 S CB 1.623 64.809 63.200 -0.023 0.000 1.008 63 S HN 0.816 nan 8.310 nan 0.000 0.478 64 G N 1.924 110.751 108.800 0.044 0.000 2.348 64 G HA2 0.582 4.542 3.960 0.001 0.000 0.312 64 G HA3 0.582 4.542 3.960 0.001 0.000 0.312 64 G C -0.441 174.541 174.900 0.136 0.000 1.126 64 G CA -0.343 44.831 45.100 0.123 0.000 0.865 64 G HN 0.626 nan 8.290 nan 0.000 0.474 65 S N -0.681 115.129 115.700 0.183 0.000 2.806 65 S HA 0.986 5.457 4.470 0.001 0.000 0.315 65 S C 0.246 174.987 174.600 0.235 0.000 1.127 65 S CA -0.075 58.210 58.200 0.142 0.000 0.918 65 S CB 1.797 65.039 63.200 0.069 0.000 1.240 65 S HN 2.015 nan 8.310 nan 0.000 0.552 66 G N -0.049 108.799 108.800 0.081 0.000 2.392 66 G HA2 0.372 4.333 3.960 0.001 0.000 0.677 66 G HA3 0.372 4.333 3.960 0.001 0.000 0.677 66 G C -0.871 173.911 174.900 -0.197 0.000 1.334 66 G CA -0.138 44.883 45.100 -0.132 0.000 0.961 66 G HN 1.446 nan 8.290 nan 0.000 0.616 67 S N -0.048 115.345 115.700 -0.511 0.000 2.354 67 S HA 0.664 5.135 4.470 0.001 0.000 0.306 67 S C 0.781 175.175 174.600 -0.344 0.000 0.900 67 S CA 1.270 59.310 58.200 -0.266 0.000 0.921 67 S CB 0.243 63.362 63.200 -0.134 0.000 1.209 67 S HN 3.095 nan 8.310 nan 0.000 0.433 68 G N 3.934 112.617 108.800 -0.195 0.000 2.947 68 G HA2 -0.270 3.691 3.960 0.001 0.000 0.251 68 G HA3 -0.270 3.691 3.960 0.001 0.000 0.251 68 G C 0.909 175.792 174.900 -0.027 0.000 1.481 68 G CA 0.916 45.962 45.100 -0.091 0.000 1.006 68 G HN 1.860 nan 8.290 nan 0.000 0.561 69 T N -1.494 112.994 114.554 -0.110 0.000 3.023 69 T HA 0.326 4.676 4.350 0.001 0.000 0.249 69 T C 0.392 175.071 174.700 -0.034 0.000 1.050 69 T CA 1.173 63.315 62.100 0.069 0.000 1.088 69 T CB 0.366 69.254 68.868 0.034 0.000 0.946 69 T HN 0.443 nan 8.240 nan 0.000 0.480 70 D N 1.385 121.548 120.400 -0.395 0.000 2.249 70 D HA 0.532 5.173 4.640 0.001 0.000 0.246 70 D C -1.138 174.713 176.300 -0.748 0.000 1.114 70 D CA -0.059 53.737 54.000 -0.341 0.000 0.854 70 D CB 0.958 41.644 40.800 -0.190 0.000 1.132 70 D HN 0.275 nan 8.370 nan 0.000 0.461 71 F N -0.037 119.977 119.950 0.106 0.000 2.613 71 F HA 0.413 4.940 4.527 0.001 0.000 0.314 71 F C 0.283 176.237 175.800 0.256 0.000 1.075 71 F CA -0.722 57.383 58.000 0.176 0.000 0.945 71 F CB 2.341 41.468 39.000 0.212 0.000 1.310 71 F HN -0.093 nan 8.300 nan 0.000 0.467 72 T N 3.500 118.294 114.554 0.400 0.000 2.991 72 T HA 0.385 4.736 4.350 0.001 0.000 0.303 72 T C -1.525 173.193 174.700 0.029 0.000 1.015 72 T CA -0.519 61.711 62.100 0.215 0.000 1.007 72 T CB 1.685 70.592 68.868 0.065 0.000 1.034 72 T HN 0.437 nan 8.240 nan 0.000 0.446 73 L N 3.726 124.711 121.223 -0.396 0.000 2.360 73 L HA 0.740 5.081 4.340 0.001 0.000 0.271 73 L C -0.833 175.762 176.870 -0.458 0.000 1.057 73 L CA -0.528 53.876 54.840 -0.726 0.000 0.803 73 L CB 1.100 42.078 42.059 -1.801 0.000 1.207 73 L HN 0.769 nan 8.230 nan 0.000 0.445 74 K N 4.371 124.570 120.400 -0.334 0.000 2.619 74 K HA 0.400 4.720 4.320 0.001 0.000 0.251 74 K C -1.317 175.114 176.600 -0.282 0.000 0.987 74 K CA -0.740 55.381 56.287 -0.276 0.000 0.844 74 K CB 1.561 33.953 32.500 -0.182 0.000 1.237 74 K HN 0.289 nan 8.250 nan 0.000 0.447 75 I N 1.669 122.025 120.570 -0.357 0.000 2.764 75 I HA 0.072 4.242 4.170 0.001 0.000 0.294 75 I C 1.417 177.365 176.117 -0.282 0.000 1.045 75 I CA 0.190 61.230 61.300 -0.434 0.000 1.340 75 I CB 1.491 39.175 38.000 -0.528 0.000 1.436 75 I HN 0.900 nan 8.210 nan 0.000 0.567 76 S N 2.126 117.675 115.700 -0.253 0.000 2.593 76 S HA 0.353 4.824 4.470 0.001 0.000 0.235 76 S C 0.808 175.330 174.600 -0.131 0.000 1.059 76 S CA -0.353 57.751 58.200 -0.160 0.000 0.953 76 S CB 0.253 63.380 63.200 -0.122 0.000 0.897 76 S HN 0.597 nan 8.310 nan 0.000 0.507 77 R N 1.528 121.940 120.500 -0.148 0.000 2.684 77 R HA 0.366 4.707 4.340 0.001 0.000 0.252 77 R C -1.391 174.847 176.300 -0.104 0.000 1.628 77 R CA -0.192 55.847 56.100 -0.101 0.000 1.622 77 R CB 1.447 31.705 30.300 -0.070 0.000 1.418 77 R HN 0.123 nan 8.270 nan 0.000 0.697 78 V N 3.029 122.873 119.914 -0.117 0.000 2.699 78 V HA -0.173 3.948 4.120 0.001 0.000 0.296 78 V C 0.832 176.905 176.094 -0.035 0.000 1.030 78 V CA 1.130 63.375 62.300 -0.091 0.000 1.219 78 V CB -0.377 31.401 31.823 -0.075 0.000 0.848 78 V HN 0.424 nan 8.190 nan 0.000 0.468 79 E N 4.117 124.313 120.200 -0.006 0.000 2.280 79 E HA 0.447 4.798 4.350 0.001 0.000 0.261 79 E C 1.032 177.659 176.600 0.046 0.000 1.088 79 E CA -0.177 56.239 56.400 0.026 0.000 0.915 79 E CB 1.080 30.811 29.700 0.051 0.000 1.141 79 E HN 0.591 nan 8.360 nan 0.000 0.433 80 A N 1.131 123.975 122.820 0.041 0.000 2.276 80 A HA -0.115 4.205 4.320 0.001 0.000 0.205 80 A C 0.444 178.065 177.584 0.062 0.000 1.234 80 A CA 0.913 52.975 52.037 0.042 0.000 0.797 80 A CB -0.375 18.640 19.000 0.026 0.000 0.769 80 A HN 0.424 nan 8.150 nan 0.000 0.491 81 E N -1.151 119.104 120.200 0.092 0.000 2.759 81 E HA 0.133 4.483 4.350 0.001 0.000 0.220 81 E C -0.213 176.486 176.600 0.165 0.000 0.974 81 E CA -0.002 56.462 56.400 0.107 0.000 1.148 81 E CB 0.243 30.001 29.700 0.096 0.000 1.059 81 E HN 0.311 nan 8.360 nan 0.000 0.493 82 D N 0.110 120.631 120.400 0.201 0.000 2.354 82 D HA 0.035 4.676 4.640 0.001 0.000 0.209 82 D C 0.102 176.610 176.300 0.346 0.000 1.015 82 D CA 0.160 54.357 54.000 0.328 0.000 0.867 82 D CB 0.381 41.345 40.800 0.275 0.000 0.933 82 D HN 0.094 nan 8.370 nan 0.000 0.520 83 L N 0.873 122.229 121.223 0.220 0.000 2.455 83 L HA 0.496 4.836 4.340 0.001 0.000 0.272 83 L C 1.190 178.164 176.870 0.173 0.000 1.174 83 L CA 0.596 55.560 54.840 0.208 0.000 0.869 83 L CB 0.097 42.235 42.059 0.132 0.000 1.130 83 L HN 0.111 nan 8.230 nan 0.000 0.474 84 G N 3.553 112.468 108.800 0.191 0.000 2.327 84 G HA2 0.242 4.202 3.960 0.001 0.000 0.291 84 G HA3 0.242 4.202 3.960 0.001 0.000 0.291 84 G C -1.403 173.567 174.900 0.116 0.000 1.290 84 G CA -0.909 44.249 45.100 0.097 0.000 0.857 84 G HN 0.342 nan 8.290 nan 0.000 0.520 85 I N 1.362 121.957 120.570 0.042 0.000 2.306 85 I HA 0.315 4.485 4.170 0.001 0.000 0.288 85 I C -0.551 175.510 176.117 -0.093 0.000 1.036 85 I CA -0.586 60.713 61.300 -0.001 0.000 1.221 85 I CB 0.668 38.632 38.000 -0.060 0.000 1.385 85 I HN 0.324 nan 8.210 nan 0.000 0.472 86 Y N 5.736 126.039 120.300 0.005 0.000 2.411 86 Y HA 0.248 4.798 4.550 0.001 0.000 0.333 86 Y C -0.446 175.507 175.900 0.088 0.000 1.186 86 Y CA 0.430 58.635 58.100 0.175 0.000 1.381 86 Y CB 0.442 39.035 38.460 0.223 0.000 1.273 86 Y HN 0.340 nan 8.280 nan 0.000 0.546 87 Y N 1.315 121.933 120.300 0.529 0.000 2.361 87 Y HA 0.387 4.937 4.550 0.001 0.000 0.328 87 Y C -0.147 175.899 175.900 0.244 0.000 1.044 87 Y CA -1.567 56.768 58.100 0.391 0.000 1.085 87 Y CB 1.074 39.756 38.460 0.370 0.000 1.194 87 Y HN 0.787 nan 8.280 nan 0.000 0.438 88 c N 1.993 120.601 118.600 0.014 0.000 2.500 88 c HA 0.828 5.399 4.570 0.001 0.000 0.367 88 c C -0.326 173.724 174.090 -0.067 0.000 1.283 88 c CA -0.768 55.236 56.329 -0.541 0.000 2.456 88 c CB 0.464 42.335 42.510 -1.065 0.000 2.457 88 c HN 0.770 nan 8.230 nan 0.000 0.632 89 F N 0.767 120.490 119.950 -0.377 0.000 2.789 89 F HA 0.706 5.234 4.527 0.001 0.000 0.319 89 F C -1.619 173.960 175.800 -0.369 0.000 1.168 89 F CA -0.597 57.160 58.000 -0.406 0.000 0.934 89 F CB 1.620 40.422 39.000 -0.330 0.000 1.375 89 F HN 0.889 nan 8.300 nan 0.000 0.480 90 Q N 0.777 119.675 119.800 -1.504 0.000 2.378 90 Q HA 0.562 4.903 4.340 0.001 0.000 0.262 90 Q C -1.241 173.901 176.000 -1.430 0.000 0.978 90 Q CA -0.529 54.605 55.803 -1.116 0.000 0.918 90 Q CB 1.354 29.720 28.738 -0.619 0.000 1.415 90 Q HN 0.998 nan 8.270 nan 0.000 0.409 91 G N 0.943 109.233 108.800 -0.850 0.000 3.774 91 G HA2 0.199 4.160 3.960 0.001 0.000 0.287 91 G HA3 0.199 4.160 3.960 0.001 0.000 0.287 91 G C 0.250 174.938 174.900 -0.354 0.000 1.030 91 G CA 0.173 44.927 45.100 -0.577 0.000 0.824 91 G HN 0.510 nan 8.290 nan 0.000 0.518 92 S N -0.185 115.424 115.700 -0.152 0.000 2.356 92 S HA 0.125 4.596 4.470 0.001 0.000 0.219 92 S C 0.963 175.713 174.600 0.250 0.000 1.036 92 S CA 0.376 58.649 58.200 0.122 0.000 0.965 92 S CB -0.079 63.271 63.200 0.251 0.000 0.864 92 S HN 0.592 nan 8.310 nan 0.000 0.471 93 H N -1.810 117.211 119.070 -0.080 0.000 2.850 93 H HA 0.504 5.060 4.556 0.001 0.000 0.297 93 H C -1.453 173.901 175.328 0.043 0.000 1.508 93 H CA -0.915 55.127 56.048 -0.010 0.000 1.513 93 H CB 0.916 30.672 29.762 -0.010 0.000 1.803 93 H HN 0.202 nan 8.280 nan 0.000 0.830 94 F N 2.241 122.235 119.950 0.074 0.000 2.547 94 F HA 0.339 4.867 4.527 0.001 0.000 0.316 94 F C -2.417 173.401 175.800 0.030 0.000 1.121 94 F CA -1.865 56.146 58.000 0.017 0.000 0.911 94 F CB 1.532 40.526 39.000 -0.011 0.000 1.179 94 F HN 0.266 nan 8.300 nan 0.000 0.443 95 P HA 0.426 nan 4.420 nan 0.000 0.285 95 P C -2.992 174.071 177.300 -0.395 0.000 1.269 95 P CA -2.156 60.335 63.100 -1.015 0.000 0.844 95 P CB 1.043 32.142 31.700 -1.003 0.000 1.094 96 P HA 0.100 nan 4.420 nan 0.000 0.265 96 P C -0.335 176.910 177.300 -0.091 0.000 1.222 96 P CA 0.622 63.614 63.100 -0.180 0.000 0.767 96 P CB -0.081 31.651 31.700 0.052 0.000 0.801 97 T N 2.811 117.269 114.554 -0.160 0.000 2.928 97 T HA 0.497 4.847 4.350 0.001 0.000 0.284 97 T C -0.264 174.432 174.700 -0.006 0.000 1.008 97 T CA -0.319 61.758 62.100 -0.039 0.000 1.057 97 T CB 0.593 69.424 68.868 -0.062 0.000 1.018 97 T HN 0.046 nan 8.240 nan 0.000 0.493 98 F N 1.006 120.994 119.950 0.064 0.000 2.444 98 F HA 0.547 5.074 4.527 0.001 0.000 0.342 98 F C 1.274 177.132 175.800 0.097 0.000 1.121 98 F CA -0.533 57.517 58.000 0.084 0.000 0.997 98 F CB 1.209 40.163 39.000 -0.078 0.000 1.130 98 F HN 0.838 nan 8.300 nan 0.000 0.454 99 G N 1.557 110.532 108.800 0.292 0.000 2.794 99 G HA2 0.226 4.187 3.960 0.001 0.000 0.249 99 G HA3 0.226 4.187 3.960 0.001 0.000 0.249 99 G C 1.118 176.209 174.900 0.319 0.000 1.236 99 G CA -0.075 45.160 45.100 0.225 0.000 0.880 99 G HN 0.915 nan 8.290 nan 0.000 0.586 100 G N -0.933 107.973 108.800 0.177 0.000 2.418 100 G HA2 0.419 4.379 3.960 0.001 0.000 0.217 100 G HA3 0.419 4.379 3.960 0.001 0.000 0.217 100 G C 1.005 175.931 174.900 0.044 0.000 1.158 100 G CA 1.047 46.220 45.100 0.121 0.000 0.771 100 G HN 2.134 nan 8.290 nan 0.000 0.545 101 G N -1.961 106.765 108.800 -0.123 0.000 3.363 101 G HA2 0.199 4.160 3.960 0.001 0.000 0.685 101 G HA3 0.199 4.160 3.960 0.001 0.000 0.685 101 G C -0.601 174.164 174.900 -0.226 0.000 1.199 101 G CA -0.272 44.510 45.100 -0.530 0.000 0.946 101 G HN 0.497 nan 8.290 nan 0.000 0.558 102 T N 2.456 116.957 114.554 -0.088 0.000 2.788 102 T HA 0.471 4.822 4.350 0.001 0.000 0.296 102 T C 0.458 175.202 174.700 0.074 0.000 1.009 102 T CA -0.439 61.664 62.100 0.004 0.000 0.949 102 T CB 1.197 70.117 68.868 0.087 0.000 0.946 102 T HN 0.700 nan 8.240 nan 0.000 0.453 103 K N 4.062 124.494 120.400 0.053 0.000 2.349 103 K HA 0.286 4.607 4.320 0.001 0.000 0.288 103 K C -0.352 176.387 176.600 0.231 0.000 1.058 103 K CA -0.539 55.860 56.287 0.187 0.000 0.953 103 K CB 0.293 32.971 32.500 0.297 0.000 0.997 103 K HN 0.400 nan 8.250 nan 0.000 0.477 104 L N 5.486 126.864 121.223 0.257 0.000 2.259 104 L HA 0.295 4.636 4.340 0.001 0.000 0.288 104 L C -0.853 176.127 176.870 0.184 0.000 1.051 104 L CA 0.032 54.991 54.840 0.199 0.000 0.824 104 L CB 0.394 42.613 42.059 0.266 0.000 1.206 104 L HN 0.858 nan 8.230 nan 0.000 0.429 105 E N 4.016 124.310 120.200 0.157 0.000 2.412 105 E HA 0.554 4.905 4.350 0.001 0.000 0.255 105 E C -0.620 176.041 176.600 0.102 0.000 0.933 105 E CA -0.838 55.647 56.400 0.142 0.000 0.823 105 E CB 2.001 31.815 29.700 0.190 0.000 1.352 105 E HN 0.436 nan 8.360 nan 0.000 0.406 106 I N 1.040 121.656 120.570 0.077 0.000 2.577 106 I HA 0.231 4.402 4.170 0.001 0.000 0.300 106 I C 0.106 176.257 176.117 0.057 0.000 0.990 106 I CA -0.585 60.734 61.300 0.032 0.000 1.283 106 I CB 1.065 39.049 38.000 -0.027 0.000 1.411 106 I HN 0.331 nan 8.210 nan 0.000 0.515 107 K N 6.325 126.733 120.400 0.014 0.000 2.203 107 K HA 0.696 5.016 4.320 0.001 0.000 0.251 107 K C -0.868 175.640 176.600 -0.152 0.000 0.944 107 K CA -0.563 55.738 56.287 0.023 0.000 0.829 107 K CB 1.933 34.465 32.500 0.055 0.000 1.125 107 K HN 0.817 nan 8.250 nan 0.000 0.430 108 R N 0.642 120.937 120.500 -0.343 0.000 2.829 108 R HA 0.545 4.886 4.340 0.001 0.000 0.267 108 R C -1.441 174.672 176.300 -0.311 0.000 1.051 108 R CA -1.072 54.781 56.100 -0.411 0.000 0.927 108 R CB 0.485 30.434 30.300 -0.585 0.000 1.292 108 R HN 0.479 nan 8.270 nan 0.000 0.445 109 A N 1.415 124.114 122.820 -0.202 0.000 2.454 109 A HA 0.204 4.524 4.320 0.001 0.000 0.260 109 A C -0.468 177.149 177.584 0.055 0.000 1.106 109 A CA -0.310 51.702 52.037 -0.042 0.000 0.780 109 A CB -0.165 18.819 19.000 -0.027 0.000 1.044 109 A HN 0.590 nan 8.150 nan 0.000 0.498 110 D N 1.203 121.751 120.400 0.246 0.000 2.443 110 D HA 0.407 5.048 4.640 0.001 0.000 0.239 110 D C 0.200 176.679 176.300 0.299 0.000 1.136 110 D CA 1.123 55.399 54.000 0.460 0.000 0.879 110 D CB 1.086 42.097 40.800 0.352 0.000 1.195 110 D HN 0.690 nan 8.370 nan 0.000 0.443 111 A N 0.780 123.796 122.820 0.327 0.000 2.515 111 A HA 0.669 4.989 4.320 0.001 0.000 0.298 111 A C -0.522 177.098 177.584 0.061 0.000 1.059 111 A CA -0.699 51.437 52.037 0.166 0.000 0.698 111 A CB 1.708 20.773 19.000 0.109 0.000 1.289 111 A HN 0.585 nan 8.150 nan 0.000 0.404 112 A N 1.830 124.665 122.820 0.024 0.000 2.287 112 A HA 0.791 5.111 4.320 0.001 0.000 0.273 112 A C -2.490 175.071 177.584 -0.039 0.000 1.091 112 A CA -1.273 50.724 52.037 -0.066 0.000 0.817 112 A CB -0.440 18.574 19.000 0.023 0.000 1.069 112 A HN 0.561 nan 8.150 nan 0.000 0.492 113 P HA 0.403 nan 4.420 nan 0.000 0.278 113 P C -0.556 176.779 177.300 0.058 0.000 1.266 113 P CA -0.204 62.938 63.100 0.070 0.000 0.807 113 P CB 0.698 32.405 31.700 0.012 0.000 1.094 114 T N 0.127 114.736 114.554 0.093 0.000 3.332 114 T HA 0.273 4.623 4.350 0.001 0.000 0.385 114 T C -0.043 174.713 174.700 0.093 0.000 1.695 114 T CA -0.379 61.768 62.100 0.078 0.000 1.397 114 T CB -0.529 68.391 68.868 0.087 0.000 1.100 114 T HN 0.038 nan 8.240 nan 0.000 0.669 115 V N 2.592 122.535 119.914 0.049 0.000 2.763 115 V HA 0.333 4.453 4.120 0.001 0.000 0.306 115 V C 0.509 176.614 176.094 0.019 0.000 1.059 115 V CA -0.024 62.293 62.300 0.029 0.000 1.138 115 V CB 0.598 32.400 31.823 -0.035 0.000 0.940 115 V HN 0.800 nan 8.190 nan 0.000 0.489 116 S N 4.507 120.219 115.700 0.021 0.000 2.536 116 S HA 0.699 5.170 4.470 0.001 0.000 0.271 116 S C -0.730 173.741 174.600 -0.215 0.000 1.134 116 S CA -0.513 57.624 58.200 -0.105 0.000 0.897 116 S CB 2.016 65.252 63.200 0.060 0.000 1.094 116 S HN 0.685 nan 8.310 nan 0.000 0.473 117 I N 2.502 122.806 120.570 -0.443 0.000 2.466 117 I HA 0.634 4.805 4.170 0.001 0.000 0.289 117 I C -2.004 173.768 176.117 -0.574 0.000 1.026 117 I CA -1.010 60.126 61.300 -0.274 0.000 1.078 117 I CB 0.857 38.837 38.000 -0.034 0.000 1.249 117 I HN 0.632 nan 8.210 nan 0.000 0.429 118 F N 7.557 127.421 119.950 -0.143 0.000 2.518 118 F HA 0.574 5.102 4.527 0.001 0.000 0.323 118 F C -2.345 173.259 175.800 -0.328 0.000 1.129 118 F CA -2.131 55.719 58.000 -0.249 0.000 0.920 118 F CB 1.381 40.227 39.000 -0.256 0.000 1.160 118 F HN 0.253 nan 8.300 nan 0.000 0.440 119 P HA 0.195 nan 4.420 nan 0.000 0.274 119 P C -2.440 174.691 177.300 -0.282 0.000 1.256 119 P CA -1.092 61.640 63.100 -0.614 0.000 0.795 119 P CB 0.046 31.216 31.700 -0.882 0.000 1.038 120 P HA 0.003 nan 4.420 nan 0.000 0.270 120 P C -0.212 176.961 177.300 -0.211 0.000 1.223 120 P CA 0.128 63.043 63.100 -0.307 0.000 0.785 120 P CB 0.337 31.721 31.700 -0.526 0.000 0.923 121 S N 0.143 115.749 115.700 -0.157 0.000 2.645 121 S HA 0.178 4.648 4.470 0.001 0.000 0.266 121 S C 1.465 176.007 174.600 -0.097 0.000 1.258 121 S CA -0.246 57.891 58.200 -0.106 0.000 0.990 121 S CB 0.318 63.469 63.200 -0.081 0.000 0.967 121 S HN 0.393 nan 8.310 nan 0.000 0.556 122 S N 1.510 117.172 115.700 -0.063 0.000 2.343 122 S HA -0.143 4.328 4.470 0.001 0.000 0.219 122 S C 2.137 176.708 174.600 -0.048 0.000 1.033 122 S CA 1.465 59.638 58.200 -0.046 0.000 1.014 122 S CB -0.685 62.498 63.200 -0.028 0.000 0.915 122 S HN 0.899 nan 8.310 nan 0.000 0.435 123 E N 2.003 122.176 120.200 -0.045 0.000 2.038 123 E HA -0.305 4.046 4.350 0.001 0.000 0.195 123 E C 2.208 178.778 176.600 -0.051 0.000 1.000 123 E CA 1.523 57.898 56.400 -0.041 0.000 0.803 123 E CB -0.782 28.897 29.700 -0.035 0.000 0.750 123 E HN 0.712 nan 8.360 nan 0.000 0.448 124 Q N 1.006 120.766 119.800 -0.067 0.000 2.135 124 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 124 Q C 2.458 178.407 176.000 -0.085 0.000 0.981 124 Q CA 1.287 57.044 55.803 -0.077 0.000 0.856 124 Q CB -0.221 28.458 28.738 -0.099 0.000 0.902 124 Q HN 0.369 nan 8.270 nan 0.000 0.425 125 L N 0.721 121.885 121.223 -0.098 0.000 2.201 125 L HA -0.148 4.193 4.340 0.001 0.000 0.212 125 L C 2.656 179.496 176.870 -0.050 0.000 1.105 125 L CA 1.611 56.394 54.840 -0.095 0.000 0.775 125 L CB -0.432 41.566 42.059 -0.102 0.000 0.913 125 L HN 0.568 nan 8.230 nan 0.000 0.440 126 T N -4.830 109.700 114.554 -0.039 0.000 2.732 126 T HA -0.134 4.216 4.350 0.001 0.000 0.261 126 T C 1.976 176.661 174.700 -0.024 0.000 1.040 126 T CA 1.153 63.239 62.100 -0.023 0.000 1.145 126 T CB -0.505 68.351 68.868 -0.019 0.000 0.866 126 T HN 0.212 nan 8.240 nan 0.000 0.427 127 S N 1.122 116.804 115.700 -0.030 0.000 2.428 127 S HA 0.040 4.510 4.470 0.001 0.000 0.240 127 S C 1.995 176.579 174.600 -0.027 0.000 1.036 127 S CA 1.625 59.809 58.200 -0.028 0.000 1.009 127 S CB -1.041 62.139 63.200 -0.034 0.000 0.803 127 S HN 1.210 nan 8.310 nan 0.000 0.486 128 G N 0.262 109.043 108.800 -0.032 0.000 2.339 128 G HA2 -0.118 3.842 3.960 0.001 0.000 0.209 128 G HA3 -0.118 3.842 3.960 0.001 0.000 0.209 128 G C 0.310 175.188 174.900 -0.037 0.000 1.015 128 G CA -0.134 44.951 45.100 -0.025 0.000 0.635 128 G HN 0.903 nan 8.290 nan 0.000 0.499 129 G N 0.212 108.981 108.800 -0.051 0.000 2.634 129 G HA2 0.681 4.642 3.960 0.001 0.000 0.255 129 G HA3 0.681 4.642 3.960 0.001 0.000 0.255 129 G C -0.011 174.820 174.900 -0.115 0.000 1.205 129 G CA 0.616 45.677 45.100 -0.065 0.000 0.884 129 G HN 1.725 nan 8.290 nan 0.000 0.549 130 A N 0.189 122.923 122.820 -0.143 0.000 2.442 130 A HA 0.665 4.985 4.320 0.001 0.000 0.284 130 A C -0.364 177.074 177.584 -0.242 0.000 1.058 130 A CA -0.479 51.392 52.037 -0.277 0.000 0.738 130 A CB 1.398 20.165 19.000 -0.387 0.000 1.242 130 A HN 0.756 nan 8.150 nan 0.000 0.421 131 S N 1.278 116.830 115.700 -0.246 0.000 2.596 131 S HA 0.518 4.988 4.470 0.001 0.000 0.318 131 S C -0.420 174.067 174.600 -0.188 0.000 1.097 131 S CA -0.486 57.599 58.200 -0.192 0.000 1.080 131 S CB 1.398 64.520 63.200 -0.130 0.000 0.991 131 S HN 0.643 nan 8.310 nan 0.000 0.471 132 V N 4.435 124.237 119.914 -0.186 0.000 2.350 132 V HA 0.403 4.523 4.120 0.001 0.000 0.276 132 V C 0.011 176.147 176.094 0.070 0.000 1.028 132 V CA -0.542 61.730 62.300 -0.047 0.000 0.860 132 V CB 1.118 32.945 31.823 0.007 0.000 0.990 132 V HN 0.662 nan 8.190 nan 0.000 0.453 133 V N 3.857 123.877 119.914 0.176 0.000 2.732 133 V HA 0.506 4.626 4.120 0.001 0.000 0.310 133 V C -0.116 176.137 176.094 0.265 0.000 1.053 133 V CA -0.519 61.903 62.300 0.202 0.000 0.957 133 V CB 1.935 33.712 31.823 -0.076 0.000 1.018 133 V HN 0.956 nan 8.190 nan 0.000 0.452 134 c N 5.161 123.884 118.600 0.205 0.000 2.432 134 c HA 0.678 5.248 4.570 0.001 0.000 0.334 134 c C -0.971 173.192 174.090 0.122 0.000 1.155 134 c CA -0.698 55.661 56.329 0.050 0.000 1.335 134 c CB -0.216 42.198 42.510 -0.160 0.000 1.964 134 c HN 0.636 nan 8.230 nan 0.000 0.444 135 F N 5.831 125.890 119.950 0.182 0.000 2.404 135 F HA 0.561 5.089 4.527 0.001 0.000 0.339 135 F C 0.420 176.267 175.800 0.078 0.000 1.105 135 F CA -1.108 56.968 58.000 0.126 0.000 1.087 135 F CB 1.270 40.372 39.000 0.169 0.000 1.143 135 F HN 0.345 nan 8.300 nan 0.000 0.491 136 L N 2.555 123.933 121.223 0.258 0.000 3.066 136 L HA 0.253 4.594 4.340 0.001 0.000 0.265 136 L C -0.015 177.031 176.870 0.293 0.000 1.232 136 L CA -0.451 54.481 54.840 0.155 0.000 1.031 136 L CB -1.255 40.791 42.059 -0.021 0.000 1.379 136 L HN 0.380 nan 8.230 nan 0.000 0.563 137 N N 1.772 120.636 118.700 0.274 0.000 2.058 137 N HA -0.200 4.540 4.740 0.001 0.000 0.272 137 N C 0.814 176.447 175.510 0.204 0.000 1.224 137 N CA 0.734 53.912 53.050 0.214 0.000 0.826 137 N CB -0.109 38.447 38.487 0.114 0.000 1.062 137 N HN 0.247 nan 8.380 nan 0.000 0.472 138 N N -1.485 117.261 118.700 0.077 0.000 2.778 138 N HA -0.232 4.509 4.740 0.001 0.000 0.249 138 N C -0.090 175.419 175.510 -0.002 0.000 1.069 138 N CA 1.042 54.092 53.050 -0.001 0.000 0.831 138 N CB -1.680 36.819 38.487 0.021 0.000 1.142 138 N HN 0.582 nan 8.380 nan 0.000 0.573 139 F N -0.182 119.786 119.950 0.031 0.000 2.331 139 F HA 0.593 5.120 4.527 0.001 0.000 0.293 139 F C 0.265 176.162 175.800 0.162 0.000 1.277 139 F CA -0.779 57.176 58.000 -0.075 0.000 1.204 139 F CB 0.310 39.127 39.000 -0.306 0.000 1.374 139 F HN 0.040 nan 8.300 nan 0.000 0.520 140 Y N 0.374 120.756 120.300 0.137 0.000 2.365 140 Y HA 0.275 4.826 4.550 0.001 0.000 0.324 140 Y C -3.031 173.186 175.900 0.529 0.000 1.330 140 Y CA -2.287 55.986 58.100 0.287 0.000 1.271 140 Y CB 1.006 39.539 38.460 0.122 0.000 1.306 140 Y HN 0.522 nan 8.280 nan 0.000 0.451 141 P HA 0.025 nan 4.420 nan 0.000 0.271 141 P C -0.089 177.167 177.300 -0.073 0.000 1.244 141 P CA 0.166 62.809 63.100 -0.761 0.000 0.793 141 P CB 0.921 32.330 31.700 -0.485 0.000 0.984 142 K N -0.112 120.061 120.400 -0.377 0.000 2.211 142 K HA -0.061 4.260 4.320 0.001 0.000 0.203 142 K C 0.041 176.722 176.600 0.134 0.000 1.050 142 K CA 0.885 56.984 56.287 -0.313 0.000 0.945 142 K CB -0.522 31.279 32.500 -1.166 0.000 0.732 142 K HN 0.352 nan 8.250 nan 0.000 0.451 143 D N 1.902 122.278 120.400 -0.040 0.000 2.458 143 D HA 0.172 4.812 4.640 0.001 0.000 0.243 143 D C 0.069 176.384 176.300 0.024 0.000 1.146 143 D CA 0.534 54.516 54.000 -0.030 0.000 0.877 143 D CB 1.147 41.882 40.800 -0.109 0.000 1.176 143 D HN 0.256 nan 8.370 nan 0.000 0.461 144 I N 1.237 121.814 120.570 0.013 0.000 2.721 144 I HA 0.119 4.290 4.170 0.001 0.000 0.292 144 I C -2.011 174.085 176.117 -0.034 0.000 1.674 144 I CA -0.576 60.675 61.300 -0.082 0.000 0.993 144 I CB 2.385 40.125 38.000 -0.433 0.000 1.448 144 I HN 0.155 nan 8.210 nan 0.000 0.500 145 N N 4.479 123.144 118.700 -0.058 0.000 2.430 145 N HA 0.505 5.246 4.740 0.001 0.000 0.290 145 N C -1.855 173.613 175.510 -0.071 0.000 1.063 145 N CA -0.214 52.823 53.050 -0.020 0.000 0.883 145 N CB 2.708 41.200 38.487 0.008 0.000 1.465 145 N HN 0.345 nan 8.380 nan 0.000 0.493 146 V N 3.512 123.374 119.914 -0.088 0.000 2.427 146 V HA 0.534 4.655 4.120 0.001 0.000 0.286 146 V C -0.661 175.351 176.094 -0.137 0.000 1.034 146 V CA -0.323 61.877 62.300 -0.166 0.000 0.893 146 V CB 0.813 32.484 31.823 -0.253 0.000 0.982 146 V HN 0.512 nan 8.190 nan 0.000 0.452 147 K N 5.576 125.874 120.400 -0.171 0.000 2.292 147 K HA 0.397 4.718 4.320 0.001 0.000 0.257 147 K C -1.530 174.987 176.600 -0.139 0.000 0.940 147 K CA -0.394 55.845 56.287 -0.079 0.000 0.811 147 K CB 1.942 34.418 32.500 -0.039 0.000 1.120 147 K HN 0.670 nan 8.250 nan 0.000 0.428 148 W N 2.135 123.436 121.300 0.002 0.000 2.438 148 W HA 0.336 4.996 4.660 0.001 0.000 0.324 148 W C 0.153 176.654 176.519 -0.031 0.000 1.119 148 W CA -0.447 56.903 57.345 0.008 0.000 1.221 148 W CB 1.095 30.579 29.460 0.041 0.000 1.253 148 W HN 0.142 nan 8.180 nan 0.000 0.555 149 K N 4.383 124.895 120.400 0.186 0.000 2.690 149 K HA 0.360 4.681 4.320 0.001 0.000 0.243 149 K C -1.003 175.532 176.600 -0.109 0.000 0.982 149 K CA -0.583 55.713 56.287 0.015 0.000 0.955 149 K CB 1.267 33.745 32.500 -0.036 0.000 1.185 149 K HN 0.364 nan 8.250 nan 0.000 0.467 150 I N 2.570 123.005 120.570 -0.225 0.000 2.395 150 I HA 0.035 4.206 4.170 0.001 0.000 0.289 150 I C 0.034 175.846 176.117 -0.508 0.000 1.023 150 I CA -0.152 60.813 61.300 -0.557 0.000 1.350 150 I CB 0.763 38.349 38.000 -0.690 0.000 1.409 150 I HN 0.621 nan 8.210 nan 0.000 0.507 151 D N 5.367 125.452 120.400 -0.525 0.000 2.737 151 D HA -0.216 4.425 4.640 0.001 0.000 0.233 151 D C 1.042 177.214 176.300 -0.213 0.000 1.155 151 D CA 1.685 55.486 54.000 -0.333 0.000 0.667 151 D CB -0.926 39.692 40.800 -0.304 0.000 1.060 151 D HN 1.100 nan 8.370 nan 0.000 0.427 152 G N -1.700 106.987 108.800 -0.187 0.000 2.317 152 G HA2 -0.294 3.667 3.960 0.001 0.000 0.227 152 G HA3 -0.294 3.667 3.960 0.001 0.000 0.227 152 G C 0.471 175.305 174.900 -0.110 0.000 1.042 152 G CA 0.415 45.441 45.100 -0.123 0.000 0.623 152 G HN 0.752 nan 8.290 nan 0.000 0.509 153 S N 1.891 117.508 115.700 -0.139 0.000 2.545 153 S HA 0.491 4.961 4.470 0.001 0.000 0.275 153 S C 0.493 175.039 174.600 -0.091 0.000 1.299 153 S CA 0.319 58.453 58.200 -0.111 0.000 1.048 153 S CB 0.507 63.627 63.200 -0.134 0.000 0.938 153 S HN 0.605 nan 8.310 nan 0.000 0.496 154 E N 2.892 123.065 120.200 -0.045 0.000 2.290 154 E HA 0.243 4.594 4.350 0.001 0.000 0.277 154 E C -0.395 176.213 176.600 0.014 0.000 1.035 154 E CA -0.707 55.692 56.400 -0.002 0.000 0.873 154 E CB 0.517 30.223 29.700 0.010 0.000 1.029 154 E HN 0.233 nan 8.360 nan 0.000 0.419 155 R N 3.435 123.971 120.500 0.060 0.000 2.230 155 R HA -0.012 4.328 4.340 0.001 0.000 0.337 155 R C 1.267 177.623 176.300 0.092 0.000 1.063 155 R CA -0.284 55.850 56.100 0.057 0.000 0.935 155 R CB 0.504 30.833 30.300 0.048 0.000 1.121 155 R HN 0.687 nan 8.270 nan 0.000 0.486 156 Q N 2.272 122.108 119.800 0.060 0.000 2.119 156 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 156 Q C -0.532 175.505 176.000 0.062 0.000 0.972 156 Q CA 1.348 57.191 55.803 0.066 0.000 0.847 156 Q CB -0.428 28.337 28.738 0.045 0.000 0.903 156 Q HN 0.650 nan 8.270 nan 0.000 0.433 157 N N -1.964 116.759 118.700 0.038 0.000 2.292 157 N HA 0.537 5.277 4.740 0.001 0.000 0.303 157 N C 0.257 175.765 175.510 -0.003 0.000 1.140 157 N CA -0.124 52.941 53.050 0.026 0.000 0.788 157 N CB 2.128 40.630 38.487 0.026 0.000 1.361 157 N HN 0.096 nan 8.380 nan 0.000 0.489 158 G N -0.931 107.861 108.800 -0.013 0.000 2.255 158 G HA2 -0.178 3.783 3.960 0.001 0.000 0.196 158 G HA3 -0.178 3.783 3.960 0.001 0.000 0.196 158 G C -0.586 174.266 174.900 -0.081 0.000 0.998 158 G CA 0.016 45.088 45.100 -0.047 0.000 0.656 158 G HN 0.630 nan 8.290 nan 0.000 0.490 159 V N 1.682 121.562 119.914 -0.058 0.000 2.546 159 V HA 0.740 4.861 4.120 0.001 0.000 0.284 159 V C 0.130 176.245 176.094 0.035 0.000 1.050 159 V CA -0.424 61.855 62.300 -0.035 0.000 0.981 159 V CB 1.545 33.412 31.823 0.073 0.000 0.990 159 V HN 0.241 nan 8.190 nan 0.000 0.474 160 L N 5.117 126.362 121.223 0.036 0.000 2.356 160 L HA 0.560 4.901 4.340 0.001 0.000 0.277 160 L C -0.016 176.881 176.870 0.046 0.000 0.996 160 L CA -0.080 54.792 54.840 0.053 0.000 0.822 160 L CB 1.762 43.846 42.059 0.042 0.000 1.256 160 L HN 0.563 nan 8.230 nan 0.000 0.413 161 N N 1.079 119.789 118.700 0.017 0.000 2.477 161 N HA 0.690 5.430 4.740 0.001 0.000 0.284 161 N C -0.818 174.610 175.510 -0.137 0.000 1.182 161 N CA -0.511 52.436 53.050 -0.171 0.000 0.949 161 N CB 2.003 40.215 38.487 -0.457 0.000 1.204 161 N HN 0.430 nan 8.380 nan 0.000 0.526 162 S N 0.229 115.762 115.700 -0.279 0.000 2.652 162 S HA 0.324 4.795 4.470 0.001 0.000 0.273 162 S C -1.833 172.772 174.600 0.007 0.000 1.172 162 S CA -0.799 57.406 58.200 0.009 0.000 1.009 162 S CB 0.234 63.473 63.200 0.065 0.000 1.094 162 S HN 0.408 nan 8.310 nan 0.000 0.471 163 W N 3.460 124.827 121.300 0.113 0.000 2.417 163 W HA 0.338 4.999 4.660 0.001 0.000 0.317 163 W C 0.435 177.020 176.519 0.111 0.000 1.121 163 W CA -0.615 56.806 57.345 0.126 0.000 1.208 163 W CB 1.814 31.346 29.460 0.120 0.000 1.253 163 W HN 0.509 nan 8.180 nan 0.000 0.533 164 T N 2.260 117.020 114.554 0.343 0.000 2.828 164 T HA 0.027 4.378 4.350 0.001 0.000 0.290 164 T C 0.166 175.036 174.700 0.283 0.000 1.019 164 T CA -0.227 62.006 62.100 0.221 0.000 1.031 164 T CB 1.195 70.141 68.868 0.131 0.000 1.001 164 T HN 0.255 nan 8.240 nan 0.000 0.531 165 D N 0.089 120.606 120.400 0.195 0.000 2.506 165 D HA 0.113 4.753 4.640 0.001 0.000 0.272 165 D C 0.120 176.483 176.300 0.105 0.000 1.214 165 D CA -0.504 53.626 54.000 0.217 0.000 1.067 165 D CB 0.951 41.833 40.800 0.136 0.000 1.117 165 D HN 0.421 nan 8.370 nan 0.000 0.578 166 Q N 1.108 120.895 119.800 -0.023 0.000 2.275 166 Q HA -0.064 4.277 4.340 0.001 0.000 0.293 166 Q C -0.694 175.136 176.000 -0.283 0.000 1.129 166 Q CA -0.036 55.460 55.803 -0.512 0.000 0.971 166 Q CB 0.222 28.727 28.738 -0.388 0.000 1.098 166 Q HN 0.216 nan 8.270 nan 0.000 0.386 167 D N 1.834 122.047 120.400 -0.312 0.000 2.583 167 D HA -0.094 4.547 4.640 0.001 0.000 0.232 167 D C 0.993 177.203 176.300 -0.150 0.000 1.128 167 D CA 0.552 54.446 54.000 -0.177 0.000 0.859 167 D CB 1.016 41.714 40.800 -0.171 0.000 1.169 167 D HN 0.689 nan 8.370 nan 0.000 0.481 168 S N 3.335 118.979 115.700 -0.093 0.000 2.371 168 S HA -0.154 4.317 4.470 0.001 0.000 0.224 168 S C 1.491 176.048 174.600 -0.071 0.000 1.029 168 S CA 0.631 58.788 58.200 -0.073 0.000 0.978 168 S CB -0.017 63.157 63.200 -0.044 0.000 0.833 168 S HN 0.432 nan 8.310 nan 0.000 0.466 169 K N 1.661 122.021 120.400 -0.067 0.000 2.147 169 K HA -0.097 4.224 4.320 0.001 0.000 0.205 169 K C 0.846 177.403 176.600 -0.072 0.000 1.049 169 K CA 1.558 57.809 56.287 -0.059 0.000 0.936 169 K CB -0.199 32.271 32.500 -0.050 0.000 0.722 169 K HN 0.734 nan 8.250 nan 0.000 0.446 170 D N -2.571 117.771 120.400 -0.097 0.000 2.530 170 D HA 0.071 4.711 4.640 0.001 0.000 0.253 170 D C -0.204 175.999 176.300 -0.161 0.000 1.338 170 D CA 0.028 53.961 54.000 -0.113 0.000 0.806 170 D CB 0.372 41.113 40.800 -0.099 0.000 1.160 170 D HN -0.077 nan 8.370 nan 0.000 0.514 171 S N -1.244 114.343 115.700 -0.187 0.000 3.084 171 S HA -0.226 4.244 4.470 0.001 0.000 0.277 171 S C 0.890 175.278 174.600 -0.352 0.000 1.295 171 S CA 1.324 59.372 58.200 -0.254 0.000 1.170 171 S CB -2.827 60.238 63.200 -0.226 0.000 1.412 171 S HN 0.873 nan 8.310 nan 0.000 0.669 172 T N -1.086 113.290 114.554 -0.296 0.000 2.793 172 T HA 0.669 5.020 4.350 0.001 0.000 0.299 172 T C -0.126 174.262 174.700 -0.521 0.000 1.038 172 T CA -0.255 61.697 62.100 -0.247 0.000 0.948 172 T CB 0.540 69.326 68.868 -0.137 0.000 1.231 172 T HN 0.262 nan 8.240 nan 0.000 0.538 173 Y N -1.434 118.700 120.300 -0.276 0.000 2.609 173 Y HA 0.651 5.202 4.550 0.001 0.000 0.342 173 Y C 0.135 175.709 175.900 -0.544 0.000 1.058 173 Y CA -0.874 56.991 58.100 -0.392 0.000 1.055 173 Y CB 2.712 40.861 38.460 -0.519 0.000 1.292 173 Y HN 0.884 nan 8.280 nan 0.000 0.476 174 S N 2.219 117.898 115.700 -0.035 0.000 2.607 174 S HA 0.795 5.265 4.470 0.001 0.000 0.273 174 S C -1.527 173.251 174.600 0.298 0.000 1.148 174 S CA -0.933 57.345 58.200 0.130 0.000 0.833 174 S CB 2.446 65.671 63.200 0.042 0.000 1.130 174 S HN 0.648 nan 8.310 nan 0.000 0.470 175 M N 1.979 121.745 119.600 0.277 0.000 2.523 175 M HA 0.455 4.936 4.480 0.001 0.000 0.287 175 M C -1.958 174.370 176.300 0.047 0.000 1.160 175 M CA -0.346 55.000 55.300 0.077 0.000 0.902 175 M CB 1.873 34.447 32.600 -0.045 0.000 1.752 175 M HN 0.814 nan 8.290 nan 0.000 0.504 176 S N 1.886 117.579 115.700 -0.013 0.000 2.503 176 S HA 0.769 5.240 4.470 0.001 0.000 0.301 176 S C -0.872 173.744 174.600 0.027 0.000 1.087 176 S CA -0.651 57.646 58.200 0.162 0.000 1.042 176 S CB 1.937 65.335 63.200 0.331 0.000 1.043 176 S HN 0.711 nan 8.310 nan 0.000 0.489 177 S N 1.770 117.554 115.700 0.139 0.000 2.659 177 S HA 0.627 5.097 4.470 0.001 0.000 0.312 177 S C -1.045 173.846 174.600 0.484 0.000 1.114 177 S CA -0.424 57.911 58.200 0.226 0.000 1.063 177 S CB 0.707 64.000 63.200 0.155 0.000 0.996 177 S HN 0.792 nan 8.310 nan 0.000 0.478 178 T N 5.536 120.268 114.554 0.295 0.000 2.786 178 T HA 0.462 4.813 4.350 0.001 0.000 0.283 178 T C -0.735 173.876 174.700 -0.148 0.000 0.992 178 T CA -0.448 61.724 62.100 0.119 0.000 0.954 178 T CB 1.042 69.938 68.868 0.045 0.000 0.934 178 T HN 0.632 nan 8.240 nan 0.000 0.440 179 L N 3.530 124.400 121.223 -0.589 0.000 2.295 179 L HA 0.712 5.052 4.340 0.001 0.000 0.285 179 L C -0.448 176.194 176.870 -0.381 0.000 1.035 179 L CA 0.261 54.663 54.840 -0.730 0.000 0.806 179 L CB 1.358 42.544 42.059 -1.454 0.000 1.214 179 L HN 0.555 nan 8.230 nan 0.000 0.426 180 T N 6.680 121.102 114.554 -0.220 0.000 2.934 180 T HA 0.510 4.861 4.350 0.001 0.000 0.328 180 T C -0.332 174.326 174.700 -0.070 0.000 1.068 180 T CA -0.529 61.492 62.100 -0.133 0.000 1.018 180 T CB 0.561 69.371 68.868 -0.096 0.000 1.009 180 T HN 0.382 nan 8.240 nan 0.000 0.471 181 L N 2.076 123.279 121.223 -0.032 0.000 2.544 181 L HA 0.719 5.059 4.340 0.001 0.000 0.256 181 L C 1.208 178.087 176.870 0.014 0.000 1.097 181 L CA -0.974 53.885 54.840 0.032 0.000 0.812 181 L CB -0.507 41.633 42.059 0.134 0.000 1.440 181 L HN 0.605 nan 8.230 nan 0.000 0.496 182 T N -3.453 111.123 114.554 0.037 0.000 2.912 182 T HA 0.265 4.615 4.350 0.001 0.000 0.280 182 T C 0.969 175.698 174.700 0.048 0.000 0.989 182 T CA -0.607 61.505 62.100 0.019 0.000 0.995 182 T CB 1.752 70.631 68.868 0.018 0.000 1.077 182 T HN 0.656 nan 8.240 nan 0.000 0.531 183 K N 0.526 120.942 120.400 0.027 0.000 2.074 183 K HA -0.254 4.067 4.320 0.001 0.000 0.209 183 K C 1.718 178.376 176.600 0.096 0.000 1.048 183 K CA 2.544 58.864 56.287 0.055 0.000 0.926 183 K CB -0.636 31.879 32.500 0.025 0.000 0.713 183 K HN 0.875 nan 8.250 nan 0.000 0.444 184 D N -0.413 120.020 120.400 0.055 0.000 2.117 184 D HA -0.185 4.456 4.640 0.001 0.000 0.197 184 D C 1.445 177.765 176.300 0.033 0.000 0.987 184 D CA 1.294 55.316 54.000 0.037 0.000 0.829 184 D CB -0.122 40.687 40.800 0.016 0.000 0.961 184 D HN 0.415 nan 8.370 nan 0.000 0.460 185 E N -0.463 119.774 120.200 0.061 0.000 2.006 185 E HA -0.224 4.127 4.350 0.001 0.000 0.192 185 E C 1.931 178.602 176.600 0.118 0.000 0.993 185 E CA 1.025 57.467 56.400 0.069 0.000 0.808 185 E CB -0.481 29.285 29.700 0.111 0.000 0.764 185 E HN 0.357 nan 8.360 nan 0.000 0.449 186 Y N 2.096 122.441 120.300 0.075 0.000 2.102 186 Y HA -0.347 4.204 4.550 0.001 0.000 0.280 186 Y C 2.242 178.218 175.900 0.126 0.000 1.178 186 Y CA 2.201 60.385 58.100 0.139 0.000 1.146 186 Y CB -0.156 38.320 38.460 0.027 0.000 0.968 186 Y HN 0.010 nan 8.280 nan 0.000 0.504 187 E N 0.189 120.474 120.200 0.142 0.000 2.049 187 E HA -0.247 4.104 4.350 0.001 0.000 0.198 187 E C 2.036 178.565 176.600 -0.119 0.000 1.007 187 E CA 1.950 58.365 56.400 0.025 0.000 0.809 187 E CB -0.231 29.505 29.700 0.060 0.000 0.749 187 E HN 0.441 nan 8.360 nan 0.000 0.450 188 R N -0.155 120.211 120.500 -0.223 0.000 2.421 188 R HA -0.062 4.278 4.340 0.001 0.000 0.208 188 R C 0.162 176.087 176.300 -0.625 0.000 1.103 188 R CA 0.423 56.276 56.100 -0.412 0.000 1.065 188 R CB -0.282 29.699 30.300 -0.531 0.000 0.839 188 R HN 0.248 nan 8.270 nan 0.000 0.480 189 H N -2.082 116.944 119.070 -0.073 0.000 2.864 189 H HA 0.300 4.856 4.556 0.001 0.000 0.354 189 H C 0.224 175.473 175.328 -0.132 0.000 1.208 189 H CA -0.958 55.005 56.048 -0.142 0.000 1.191 189 H CB 1.315 30.915 29.762 -0.270 0.000 1.889 189 H HN -0.110 nan 8.280 nan 0.000 0.574 190 N N -0.488 118.190 118.700 -0.037 0.000 2.905 190 N HA 0.013 4.753 4.740 0.001 0.000 0.237 190 N C -0.290 175.137 175.510 -0.138 0.000 1.017 190 N CA 0.065 53.079 53.050 -0.060 0.000 1.127 190 N CB 0.578 39.027 38.487 -0.062 0.000 1.608 190 N HN 0.435 nan 8.380 nan 0.000 0.522 191 S N 0.100 115.617 115.700 -0.305 0.000 2.508 191 S HA 0.445 4.916 4.470 0.001 0.000 0.284 191 S C -1.222 172.995 174.600 -0.637 0.000 1.192 191 S CA -0.539 57.450 58.200 -0.353 0.000 1.070 191 S CB 0.733 63.797 63.200 -0.227 0.000 1.004 191 S HN 0.183 nan 8.310 nan 0.000 0.493 192 Y N 0.637 120.622 120.300 -0.526 0.000 2.327 192 Y HA 0.441 4.992 4.550 0.001 0.000 0.325 192 Y C 0.274 176.096 175.900 -0.130 0.000 0.999 192 Y CA -0.669 57.226 58.100 -0.342 0.000 1.195 192 Y CB 2.108 40.242 38.460 -0.543 0.000 1.132 192 Y HN 0.675 nan 8.280 nan 0.000 0.455 193 T N 1.763 116.356 114.554 0.066 0.000 2.888 193 T HA 0.394 4.744 4.350 0.001 0.000 0.284 193 T C -1.125 173.522 174.700 -0.089 0.000 1.017 193 T CA -0.650 61.448 62.100 -0.003 0.000 1.022 193 T CB 1.573 70.408 68.868 -0.056 0.000 1.013 193 T HN 0.702 nan 8.240 nan 0.000 0.465 194 c N 3.564 122.010 118.600 -0.257 0.000 2.653 194 c HA 0.428 4.999 4.570 0.001 0.000 0.291 194 c C -0.259 173.633 174.090 -0.330 0.000 1.064 194 c CA -0.649 55.349 56.329 -0.552 0.000 1.469 194 c CB -1.280 40.758 42.510 -0.787 0.000 1.861 194 c HN 0.949 nan 8.230 nan 0.000 0.434 195 E N 3.804 123.849 120.200 -0.258 0.000 2.052 195 E HA 0.460 4.810 4.350 0.001 0.000 0.283 195 E C 0.193 176.696 176.600 -0.162 0.000 1.071 195 E CA 0.030 56.330 56.400 -0.166 0.000 0.851 195 E CB 1.149 30.781 29.700 -0.113 0.000 1.066 195 E HN 0.814 nan 8.360 nan 0.000 0.396 196 A N 3.603 126.338 122.820 -0.140 0.000 2.309 196 A HA 0.297 4.617 4.320 0.001 0.000 0.290 196 A C -0.083 177.454 177.584 -0.079 0.000 1.206 196 A CA -0.442 51.516 52.037 -0.131 0.000 0.850 196 A CB 0.433 19.355 19.000 -0.130 0.000 1.118 196 A HN 0.487 nan 8.150 nan 0.000 0.523 197 T N 3.773 118.285 114.554 -0.071 0.000 2.893 197 T HA 0.305 4.656 4.350 0.001 0.000 0.324 197 T C -0.463 174.233 174.700 -0.007 0.000 1.082 197 T CA -0.124 61.957 62.100 -0.031 0.000 0.983 197 T CB -0.153 68.691 68.868 -0.039 0.000 1.005 197 T HN 0.728 nan 8.240 nan 0.000 0.475 198 H N 2.620 121.642 119.070 -0.079 0.000 2.499 198 H HA 0.237 4.794 4.556 0.001 0.000 0.340 198 H C 0.924 176.243 175.328 -0.016 0.000 1.148 198 H CA -0.886 55.127 56.048 -0.058 0.000 1.215 198 H CB 1.576 31.318 29.762 -0.033 0.000 1.529 198 H HN 0.450 nan 8.280 nan 0.000 0.510 199 K N 0.821 120.983 120.400 -0.397 0.000 2.520 199 K HA -0.104 4.217 4.320 0.001 0.000 0.197 199 K C 1.240 177.805 176.600 -0.059 0.000 1.043 199 K CA 1.696 57.853 56.287 -0.218 0.000 0.944 199 K CB -0.419 31.919 32.500 -0.270 0.000 0.770 199 K HN 0.474 nan 8.250 nan 0.000 0.480 200 T N -2.998 111.613 114.554 0.096 0.000 3.160 200 T HA 0.169 4.520 4.350 0.001 0.000 0.257 200 T C 0.310 175.078 174.700 0.113 0.000 1.147 200 T CA -0.335 61.877 62.100 0.186 0.000 1.064 200 T CB -0.158 68.924 68.868 0.356 0.000 0.949 200 T HN 0.133 nan 8.240 nan 0.000 0.526 201 S N -0.830 114.914 115.700 0.074 0.000 2.688 201 S HA 0.547 5.018 4.470 0.001 0.000 0.275 201 S C 0.354 174.966 174.600 0.020 0.000 1.175 201 S CA -0.725 57.503 58.200 0.046 0.000 0.818 201 S CB 1.769 64.998 63.200 0.049 0.000 1.157 201 S HN 0.196 nan 8.310 nan 0.000 0.482 202 T N 1.302 115.864 114.554 0.013 0.000 3.098 202 T HA 0.148 4.499 4.350 0.001 0.000 0.246 202 T C 0.475 175.174 174.700 -0.002 0.000 0.983 202 T CA 0.237 62.338 62.100 0.002 0.000 1.094 202 T CB -0.099 68.771 68.868 0.002 0.000 1.035 202 T HN 0.662 nan 8.240 nan 0.000 0.456 203 S N 4.010 119.710 115.700 0.000 0.000 2.400 203 S HA 0.426 4.897 4.470 0.001 0.000 0.295 203 S C -2.660 171.935 174.600 -0.008 0.000 1.113 203 S CA -1.396 56.801 58.200 -0.006 0.000 1.064 203 S CB 0.185 63.382 63.200 -0.005 0.000 0.990 203 S HN 0.191 nan 8.310 nan 0.000 0.502 204 P HA 0.088 nan 4.420 nan 0.000 0.265 204 P C -0.251 177.031 177.300 -0.030 0.000 1.187 204 P CA -0.158 62.927 63.100 -0.025 0.000 0.766 204 P CB 0.411 32.088 31.700 -0.039 0.000 0.820 205 I N 2.363 122.914 120.570 -0.032 0.000 2.517 205 I HA 0.062 4.233 4.170 0.001 0.000 0.285 205 I C 0.488 176.570 176.117 -0.058 0.000 1.106 205 I CA -0.099 61.180 61.300 -0.035 0.000 1.402 205 I CB 0.457 38.439 38.000 -0.030 0.000 1.399 205 I HN 0.028 nan 8.210 nan 0.000 0.535 206 V N 7.676 127.559 119.914 -0.052 0.000 2.555 206 V HA 0.504 4.624 4.120 0.001 0.000 0.302 206 V C 0.007 176.068 176.094 -0.055 0.000 1.038 206 V CA -0.712 61.550 62.300 -0.063 0.000 0.887 206 V CB 2.027 33.819 31.823 -0.051 0.000 0.991 206 V HN 0.668 nan 8.190 nan 0.000 0.434 207 K N 2.132 122.494 120.400 -0.064 0.000 2.508 207 K HA 0.837 5.158 4.320 0.001 0.000 0.260 207 K C -0.963 175.633 176.600 -0.007 0.000 0.949 207 K CA -0.555 55.708 56.287 -0.039 0.000 0.834 207 K CB 2.635 35.101 32.500 -0.056 0.000 1.365 207 K HN 0.902 nan 8.250 nan 0.000 0.437 208 S N 0.213 115.944 115.700 0.052 0.000 2.755 208 S HA 0.794 5.264 4.470 0.001 0.000 0.286 208 S C -1.483 173.280 174.600 0.271 0.000 1.207 208 S CA -1.026 57.243 58.200 0.115 0.000 0.892 208 S CB 1.148 64.356 63.200 0.013 0.000 1.240 208 S HN 0.711 nan 8.310 nan 0.000 0.525 209 F N -0.897 119.111 119.950 0.097 0.000 2.765 209 F HA 0.726 5.254 4.527 0.001 0.000 0.313 209 F C -1.788 174.100 175.800 0.147 0.000 1.136 209 F CA -0.891 57.166 58.000 0.095 0.000 0.952 209 F CB 0.204 39.254 39.000 0.083 0.000 1.268 209 F HN 0.574 nan 8.300 nan 0.000 0.441 210 N N 1.331 120.185 118.700 0.255 0.000 2.879 210 N HA 0.732 5.473 4.740 0.001 0.000 0.329 210 N C -1.015 174.687 175.510 0.321 0.000 1.337 210 N CA -0.912 52.225 53.050 0.144 0.000 0.844 210 N CB 0.984 39.523 38.487 0.086 0.000 1.236 210 N HN 0.756 nan 8.380 nan 0.000 0.601 211 R N 0.000 120.615 120.500 0.192 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.216 56.100 0.194 0.000 0.921 211 R CB 0.000 30.388 30.300 0.146 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535