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 2zfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KSIFSKIGGQ ADDYGAEALE RMFVTYPQTK TYFPHFDVSP DATA SEQUENCE GSAQVKAHGK KVAGGLSEAA NHIDDIATSL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHNPSALTPE AHASLDKFLC AVGLVLTAKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 L N 1.121 122.370 121.223 0.043 0.000 1.872 2 L HA -0.069 4.275 4.340 0.007 0.000 0.680 2 L C 0.607 177.501 176.870 0.039 0.000 1.061 2 L CA 0.679 55.551 54.840 0.055 0.000 1.398 2 L CB -0.894 41.212 42.059 0.077 0.000 2.202 2 L HN 0.938 nan 8.230 nan 0.000 1.010 3 S N 0.468 116.189 115.700 0.034 0.000 2.608 3 S HA 0.504 4.978 4.470 0.007 0.000 0.261 3 S C 1.473 176.086 174.600 0.022 0.000 1.314 3 S CA 0.028 58.242 58.200 0.025 0.000 0.992 3 S CB 1.573 64.786 63.200 0.022 0.000 0.935 3 S HN 0.686 nan 8.310 nan 0.000 0.564 4 G N -0.186 108.624 108.800 0.017 0.000 2.448 4 G HA2 -0.144 3.820 3.960 0.007 0.000 0.219 4 G HA3 -0.144 3.820 3.960 0.007 0.000 0.219 4 G C 1.370 176.276 174.900 0.011 0.000 1.127 4 G CA 1.098 46.206 45.100 0.013 0.000 0.766 4 G HN 0.853 nan 8.290 nan 0.000 0.552 5 T N -0.093 114.470 114.554 0.014 0.000 2.851 5 T HA -0.069 4.285 4.350 0.007 0.000 0.262 5 T C 1.996 176.706 174.700 0.018 0.000 1.043 5 T CA 1.648 63.756 62.100 0.014 0.000 1.140 5 T CB -0.329 68.547 68.868 0.014 0.000 0.872 5 T HN 0.153 nan 8.240 nan 0.000 0.446 6 D N 1.265 121.680 120.400 0.025 0.000 2.123 6 D HA -0.075 4.569 4.640 0.007 0.000 0.196 6 D C 2.243 178.553 176.300 0.017 0.000 0.992 6 D CA 1.117 55.137 54.000 0.034 0.000 0.833 6 D CB -0.135 40.697 40.800 0.054 0.000 0.954 6 D HN 0.528 nan 8.370 nan 0.000 0.455 7 K N 0.270 120.675 120.400 0.010 0.000 1.978 7 K HA -0.084 4.240 4.320 0.007 0.000 0.214 7 K C 1.313 177.900 176.600 -0.020 0.000 1.049 7 K CA 1.366 57.645 56.287 -0.014 0.000 0.939 7 K CB -0.589 31.908 32.500 -0.005 0.000 0.721 7 K HN 0.201 nan 8.250 nan 0.000 0.441 8 T N -0.116 114.434 114.554 -0.007 0.000 4.647 8 T HA 0.119 4.473 4.350 0.007 0.000 0.224 8 T C 0.304 175.003 174.700 -0.001 0.000 0.928 8 T CA 0.153 62.249 62.100 -0.006 0.000 0.969 8 T CB -0.497 68.370 68.868 -0.001 0.000 1.425 8 T HN 0.329 nan 8.240 nan 0.000 1.045 9 N N -0.507 118.191 118.700 -0.005 0.000 2.403 9 N HA -0.042 4.702 4.740 0.007 0.000 0.321 9 N C 0.960 176.471 175.510 0.001 0.000 0.721 9 N CA 0.210 53.263 53.050 0.004 0.000 0.574 9 N CB 0.159 38.654 38.487 0.014 0.000 2.381 9 N HN 0.199 nan 8.380 nan 0.000 1.152 10 V N 2.414 122.315 119.914 -0.021 0.000 2.535 10 V HA 0.007 4.132 4.120 0.007 0.000 0.246 10 V C 1.997 178.083 176.094 -0.014 0.000 1.045 10 V CA 1.338 63.607 62.300 -0.052 0.000 1.058 10 V CB -0.193 31.499 31.823 -0.218 0.000 0.689 10 V HN 0.206 nan 8.190 nan 0.000 0.461 11 K N 0.007 120.380 120.400 -0.044 0.000 2.063 11 K HA -0.192 4.133 4.320 0.007 0.000 0.208 11 K C 2.504 179.123 176.600 0.030 0.000 1.048 11 K CA 1.720 57.998 56.287 -0.016 0.000 0.928 11 K CB -0.382 32.098 32.500 -0.034 0.000 0.713 11 K HN 0.382 nan 8.250 nan 0.000 0.442 12 S N 1.595 117.304 115.700 0.015 0.000 2.353 12 S HA -0.162 4.312 4.470 0.007 0.000 0.222 12 S C 2.011 176.619 174.600 0.014 0.000 1.035 12 S CA 1.547 59.755 58.200 0.014 0.000 1.025 12 S CB -0.264 62.938 63.200 0.004 0.000 0.902 12 S HN 0.427 nan 8.310 nan 0.000 0.440 13 I N -1.425 119.143 120.570 -0.003 0.000 2.493 13 I HA 0.002 4.176 4.170 0.007 0.000 0.254 13 I C 1.645 177.698 176.117 -0.107 0.000 1.160 13 I CA 1.528 62.786 61.300 -0.070 0.000 1.445 13 I CB -0.354 37.569 38.000 -0.129 0.000 1.086 13 I HN 0.255 nan 8.210 nan 0.000 0.433 14 F N 1.435 121.380 119.950 -0.009 0.000 2.661 14 F HA -0.036 4.494 4.527 0.005 0.000 0.298 14 F C 2.675 178.469 175.800 -0.010 0.000 1.137 14 F CA 1.078 59.080 58.000 0.003 0.000 1.454 14 F CB -0.014 38.967 39.000 -0.031 0.000 1.103 14 F HN 0.284 nan 8.300 nan 0.000 0.577 15 S N -1.054 114.720 115.700 0.123 0.000 2.524 15 S HA 0.022 4.496 4.470 0.007 0.000 0.216 15 S C 1.640 176.259 174.600 0.031 0.000 0.987 15 S CA 0.114 58.353 58.200 0.064 0.000 0.909 15 S CB -0.097 63.126 63.200 0.038 0.000 0.781 15 S HN 0.305 nan 8.310 nan 0.000 0.521 16 K N 1.207 121.617 120.400 0.016 0.000 2.242 16 K HA 0.331 4.655 4.320 0.007 0.000 0.200 16 K C 1.626 178.223 176.600 -0.004 0.000 1.050 16 K CA 0.924 57.211 56.287 0.000 0.000 0.981 16 K CB -0.034 32.462 32.500 -0.008 0.000 0.795 16 K HN 0.614 nan 8.250 nan 0.000 0.477 17 I N -2.252 118.309 120.570 -0.016 0.000 3.891 17 I HA 0.231 4.405 4.170 0.007 0.000 0.331 17 I C 1.198 177.282 176.117 -0.056 0.000 1.406 17 I CA -0.088 61.198 61.300 -0.023 0.000 1.139 17 I CB -0.256 37.771 38.000 0.044 0.000 1.056 17 I HN -0.040 nan 8.210 nan 0.000 0.399 18 G N 2.317 111.118 108.800 0.002 0.000 2.739 18 G HA2 -0.274 3.691 3.960 0.007 0.000 0.216 18 G HA3 -0.274 3.691 3.960 0.007 0.000 0.216 18 G C 1.352 176.230 174.900 -0.036 0.000 1.298 18 G CA 0.917 46.034 45.100 0.028 0.000 0.804 18 G HN 0.536 nan 8.290 nan 0.000 0.623 19 G N -0.872 107.892 108.800 -0.060 0.000 3.094 19 G HA2 0.248 4.212 3.960 0.007 0.000 0.208 19 G HA3 0.248 4.212 3.960 0.007 0.000 0.208 19 G C 1.396 176.203 174.900 -0.155 0.000 1.189 19 G CA 0.492 45.544 45.100 -0.081 0.000 0.856 19 G HN 0.430 nan 8.290 nan 0.000 0.510 20 Q N -0.850 118.785 119.800 -0.276 0.000 2.245 20 Q HA 0.478 4.822 4.340 0.007 0.000 0.236 20 Q C 2.407 177.984 176.000 -0.706 0.000 0.842 20 Q CA 0.449 55.933 55.803 -0.532 0.000 0.945 20 Q CB 0.411 28.708 28.738 -0.734 0.000 1.122 20 Q HN 0.260 nan 8.270 nan 0.000 0.506 21 A N 1.379 123.967 122.820 -0.388 0.000 1.883 21 A HA -0.375 3.949 4.320 0.007 0.000 0.222 21 A C 1.558 179.110 177.584 -0.052 0.000 1.339 21 A CA 2.420 54.390 52.037 -0.111 0.000 0.692 21 A CB -1.022 18.019 19.000 0.067 0.000 0.845 21 A HN 0.371 nan 8.150 nan 0.000 0.467 22 D N -0.219 120.153 120.400 -0.045 0.000 2.154 22 D HA -0.171 4.474 4.640 0.007 0.000 0.190 22 D C 1.534 177.844 176.300 0.016 0.000 1.003 22 D CA 1.845 55.843 54.000 -0.002 0.000 0.849 22 D CB -0.703 40.088 40.800 -0.015 0.000 0.942 22 D HN 0.530 nan 8.370 nan 0.000 0.446 23 D N -0.841 119.537 120.400 -0.036 0.000 2.144 23 D HA -0.142 4.502 4.640 0.007 0.000 0.199 23 D C 1.937 178.356 176.300 0.198 0.000 0.984 23 D CA 0.664 54.687 54.000 0.038 0.000 0.834 23 D CB -0.284 40.507 40.800 -0.015 0.000 0.955 23 D HN 0.316 nan 8.370 nan 0.000 0.465 24 Y N 0.589 120.912 120.300 0.039 0.000 2.373 24 Y HA 0.106 4.661 4.550 0.007 0.000 0.293 24 Y C 2.536 178.513 175.900 0.129 0.000 1.129 24 Y CA 0.600 58.741 58.100 0.067 0.000 1.226 24 Y CB -1.149 37.331 38.460 0.034 0.000 1.000 24 Y HN -0.034 nan 8.280 nan 0.000 0.549 25 G N -0.172 108.805 108.800 0.294 0.000 2.404 25 G HA2 -0.166 3.798 3.960 0.007 0.000 0.215 25 G HA3 -0.166 3.798 3.960 0.007 0.000 0.215 25 G C 1.986 176.952 174.900 0.110 0.000 1.174 25 G CA 1.152 46.370 45.100 0.197 0.000 0.780 25 G HN 0.433 nan 8.290 nan 0.000 0.537 26 A N 0.901 123.780 122.820 0.098 0.000 1.851 26 A HA -0.120 4.204 4.320 0.007 0.000 0.216 26 A C 2.174 179.803 177.584 0.074 0.000 1.195 26 A CA 2.147 54.231 52.037 0.077 0.000 0.622 26 A CB -0.667 18.377 19.000 0.073 0.000 0.831 26 A HN 0.462 nan 8.150 nan 0.000 0.444 27 E N -0.349 119.911 120.200 0.101 0.000 2.153 27 E HA -0.084 4.270 4.350 0.007 0.000 0.194 27 E C 2.095 178.715 176.600 0.034 0.000 0.988 27 E CA 0.885 57.330 56.400 0.075 0.000 0.811 27 E CB -0.253 29.512 29.700 0.108 0.000 0.746 27 E HN 0.551 nan 8.360 nan 0.000 0.466 28 A N 1.313 124.170 122.820 0.062 0.000 1.841 28 A HA -0.210 4.115 4.320 0.007 0.000 0.216 28 A C 2.193 179.741 177.584 -0.060 0.000 1.199 28 A CA 1.647 53.714 52.037 0.050 0.000 0.621 28 A CB -0.926 18.186 19.000 0.186 0.000 0.835 28 A HN 0.314 nan 8.150 nan 0.000 0.445 29 L N -1.033 120.113 121.223 -0.129 0.000 2.012 29 L HA -0.251 4.094 4.340 0.007 0.000 0.210 29 L C 2.658 179.228 176.870 -0.501 0.000 1.073 29 L CA 2.025 56.613 54.840 -0.420 0.000 0.748 29 L CB -0.807 41.013 42.059 -0.399 0.000 0.891 29 L HN 0.568 nan 8.230 nan 0.000 0.431 30 E N 0.472 120.580 120.200 -0.152 0.000 2.070 30 E HA -0.256 4.098 4.350 0.007 0.000 0.197 30 E C 2.391 178.990 176.600 -0.002 0.000 1.004 30 E CA 1.487 57.895 56.400 0.013 0.000 0.805 30 E CB 0.067 29.803 29.700 0.060 0.000 0.744 30 E HN 0.341 nan 8.360 nan 0.000 0.451 31 R N -0.120 120.356 120.500 -0.041 0.000 2.073 31 R HA -0.149 4.195 4.340 0.007 0.000 0.234 31 R C 2.572 178.839 176.300 -0.055 0.000 1.134 31 R CA 1.706 57.778 56.100 -0.046 0.000 0.952 31 R CB -0.392 29.876 30.300 -0.052 0.000 0.850 31 R HN 0.329 nan 8.270 nan 0.000 0.433 32 M N 0.056 119.608 119.600 -0.081 0.000 2.082 32 M HA -0.217 4.267 4.480 0.007 0.000 0.258 32 M C 1.404 177.750 176.300 0.077 0.000 1.069 32 M CA 1.857 57.157 55.300 0.000 0.000 1.102 32 M CB -0.054 32.456 32.600 -0.149 0.000 1.336 32 M HN 0.059 nan 8.290 nan 0.000 0.404 33 F N -0.942 119.059 119.950 0.084 0.000 2.325 33 F HA -0.092 4.439 4.527 0.007 0.000 0.299 33 F C 2.244 178.069 175.800 0.042 0.000 1.090 33 F CA 0.654 58.700 58.000 0.076 0.000 1.392 33 F CB -1.170 37.861 39.000 0.051 0.000 1.053 33 F HN -0.023 nan 8.300 nan 0.000 0.521 34 V N -0.896 119.119 119.914 0.168 0.000 2.446 34 V HA -0.178 3.946 4.120 0.007 0.000 0.244 34 V C 2.442 178.519 176.094 -0.027 0.000 1.039 34 V CA 2.197 64.535 62.300 0.063 0.000 1.045 34 V CB -0.248 31.590 31.823 0.025 0.000 0.681 34 V HN 0.441 nan 8.190 nan 0.000 0.459 35 T N -1.537 112.930 114.554 -0.146 0.000 3.067 35 T HA -0.010 4.344 4.350 0.007 0.000 0.257 35 T C 0.176 174.548 174.700 -0.547 0.000 1.105 35 T CA 0.486 62.340 62.100 -0.410 0.000 1.104 35 T CB -0.144 68.386 68.868 -0.563 0.000 0.925 35 T HN 0.409 nan 8.240 nan 0.000 0.498 36 Y N 0.639 120.984 120.300 0.074 0.000 2.592 36 Y HA 0.430 4.992 4.550 0.021 0.000 0.354 36 Y C -2.343 173.639 175.900 0.137 0.000 1.063 36 Y CA -2.990 55.162 58.100 0.086 0.000 1.205 36 Y CB 1.408 39.910 38.460 0.070 0.000 1.106 36 Y HN 0.081 nan 8.280 nan 0.000 0.649 37 P HA -0.173 nan 4.420 nan 0.000 0.221 37 P C 0.925 178.340 177.300 0.192 0.000 1.145 37 P CA 1.577 64.788 63.100 0.186 0.000 0.795 37 P CB 0.350 32.117 31.700 0.111 0.000 0.775 38 Q N -0.594 119.326 119.800 0.199 0.000 2.170 38 Q HA -0.149 4.195 4.340 0.007 0.000 0.203 38 Q C 1.960 178.107 176.000 0.245 0.000 0.976 38 Q CA 2.029 57.937 55.803 0.175 0.000 0.858 38 Q CB -1.743 27.088 28.738 0.156 0.000 0.907 38 Q HN 0.325 nan 8.270 nan 0.000 0.433 39 T N -0.514 114.240 114.554 0.333 0.000 2.929 39 T HA -0.099 4.255 4.350 0.007 0.000 0.271 39 T C 1.453 176.483 174.700 0.551 0.000 1.085 39 T CA 1.009 63.378 62.100 0.448 0.000 1.125 39 T CB -0.134 68.982 68.868 0.414 0.000 0.874 39 T HN 0.270 nan 8.240 nan 0.000 0.494 40 K N 0.825 121.431 120.400 0.343 0.000 2.362 40 K HA -0.012 4.312 4.320 0.007 0.000 0.200 40 K C 2.333 178.974 176.600 0.068 0.000 1.046 40 K CA 1.182 57.525 56.287 0.093 0.000 0.952 40 K CB -0.468 31.975 32.500 -0.095 0.000 0.753 40 K HN 0.372 nan 8.250 nan 0.000 0.466 41 T N 0.910 115.500 114.554 0.060 0.000 2.685 41 T HA -0.199 4.155 4.350 0.007 0.000 0.268 41 T C 1.451 176.037 174.700 -0.189 0.000 1.034 41 T CA 1.556 63.593 62.100 -0.105 0.000 1.149 41 T CB -0.331 68.398 68.868 -0.232 0.000 0.860 41 T HN 0.299 nan 8.240 nan 0.000 0.449 42 Y N -0.520 119.717 120.300 -0.105 0.000 2.337 42 Y HA 0.202 4.755 4.550 0.005 0.000 0.293 42 Y C 0.759 176.358 175.900 -0.502 0.000 1.123 42 Y CA 0.198 58.105 58.100 -0.322 0.000 1.201 42 Y CB -0.074 38.107 38.460 -0.465 0.000 1.011 42 Y HN 0.163 nan 8.280 nan 0.000 0.545 43 F N 1.461 121.361 119.950 -0.085 0.000 2.387 43 F HA 0.318 4.847 4.527 0.005 0.000 0.332 43 F C -1.849 173.768 175.800 -0.304 0.000 1.174 43 F CA -2.228 55.527 58.000 -0.407 0.000 1.257 43 F CB 0.573 39.093 39.000 -0.801 0.000 1.569 43 F HN -0.058 nan 8.300 nan 0.000 0.554 44 P HA -0.098 nan 4.420 nan 0.000 0.239 44 P C 1.211 178.578 177.300 0.110 0.000 1.188 44 P CA 1.108 64.234 63.100 0.043 0.000 0.794 44 P CB -0.084 31.641 31.700 0.041 0.000 0.937 45 H N -2.542 116.610 119.070 0.136 0.000 2.548 45 H HA 0.148 4.708 4.556 0.006 0.000 0.268 45 H C 0.071 175.594 175.328 0.325 0.000 0.975 45 H CA -0.294 55.872 56.048 0.196 0.000 1.195 45 H CB -0.664 29.211 29.762 0.189 0.000 1.397 45 H HN -0.019 nan 8.280 nan 0.000 0.572 46 F N 2.479 122.208 119.950 -0.368 0.000 2.371 46 F HA 0.190 4.723 4.527 0.010 0.000 0.329 46 F C 0.494 176.207 175.800 -0.145 0.000 1.107 46 F CA -1.418 56.421 58.000 -0.269 0.000 1.137 46 F CB 1.018 39.830 39.000 -0.314 0.000 1.214 46 F HN 0.046 nan 8.300 nan 0.000 0.536 47 D N 1.270 121.673 120.400 0.004 0.000 2.317 47 D HA 0.185 4.830 4.640 0.007 0.000 0.252 47 D C 0.175 176.476 176.300 0.000 0.000 1.174 47 D CA 0.151 54.145 54.000 -0.010 0.000 0.866 47 D CB 1.142 41.921 40.800 -0.035 0.000 1.127 47 D HN 0.296 nan 8.370 nan 0.000 0.467 48 V N 3.290 123.186 119.914 -0.029 0.000 3.578 48 V HA 0.095 4.220 4.120 0.007 0.000 0.290 48 V C 0.246 176.331 176.094 -0.014 0.000 1.376 48 V CA 0.531 62.782 62.300 -0.081 0.000 1.083 48 V CB -0.416 31.234 31.823 -0.288 0.000 0.911 48 V HN 0.696 nan 8.190 nan 0.000 0.433 49 S N 2.006 117.706 115.700 0.000 0.000 2.560 49 S HA 0.274 4.749 4.470 0.007 0.000 0.284 49 S C -2.477 172.147 174.600 0.040 0.000 1.327 49 S CA -0.911 57.299 58.200 0.017 0.000 1.055 49 S CB 0.317 63.522 63.200 0.008 0.000 0.868 49 S HN 0.304 nan 8.310 nan 0.000 0.506 50 P HA 0.195 nan 4.420 nan 0.000 0.255 50 P C 1.093 178.418 177.300 0.041 0.000 1.173 50 P CA 1.433 64.566 63.100 0.054 0.000 0.780 50 P CB -0.174 31.551 31.700 0.041 0.000 0.758 51 G N 2.150 110.978 108.800 0.047 0.000 2.428 51 G HA2 -0.216 3.748 3.960 0.007 0.000 0.199 51 G HA3 -0.216 3.748 3.960 0.007 0.000 0.199 51 G C 0.518 175.435 174.900 0.028 0.000 1.005 51 G CA 0.047 45.167 45.100 0.033 0.000 0.671 51 G HN 0.740 nan 8.290 nan 0.000 0.485 52 S N 0.928 116.645 115.700 0.029 0.000 2.571 52 S HA 0.397 4.872 4.470 0.007 0.000 0.298 52 S C 1.770 176.368 174.600 -0.003 0.000 1.280 52 S CA 0.970 59.173 58.200 0.005 0.000 1.052 52 S CB 1.029 64.228 63.200 -0.001 0.000 0.799 52 S HN 1.740 nan 8.310 nan 0.000 0.501 53 A N 3.768 126.570 122.820 -0.030 0.000 2.132 53 A HA 0.088 4.412 4.320 0.007 0.000 0.213 53 A C 2.096 179.637 177.584 -0.072 0.000 1.154 53 A CA 0.792 52.809 52.037 -0.034 0.000 0.753 53 A CB -0.417 18.564 19.000 -0.030 0.000 0.826 53 A HN 0.927 nan 8.150 nan 0.000 0.469 54 Q N -0.362 119.345 119.800 -0.155 0.000 2.046 54 Q HA -0.121 4.224 4.340 0.007 0.000 0.200 54 Q C 2.052 177.935 176.000 -0.196 0.000 0.975 54 Q CA 1.863 57.464 55.803 -0.337 0.000 0.836 54 Q CB -0.253 28.063 28.738 -0.703 0.000 0.896 54 Q HN 0.464 nan 8.270 nan 0.000 0.428 55 V N 1.329 121.220 119.914 -0.037 0.000 2.332 55 V HA -0.305 3.820 4.120 0.007 0.000 0.248 55 V C 2.052 178.222 176.094 0.127 0.000 1.055 55 V CA 1.844 64.241 62.300 0.163 0.000 1.038 55 V CB -0.501 31.447 31.823 0.208 0.000 0.651 55 V HN 0.315 nan 8.190 nan 0.000 0.450 56 K N 0.270 120.708 120.400 0.064 0.000 2.057 56 K HA -0.115 4.209 4.320 0.007 0.000 0.207 56 K C 2.317 178.950 176.600 0.055 0.000 1.049 56 K CA 1.521 57.840 56.287 0.052 0.000 0.931 56 K CB -0.415 32.102 32.500 0.029 0.000 0.714 56 K HN 0.481 nan 8.250 nan 0.000 0.440 57 A N 0.831 123.677 122.820 0.044 0.000 1.969 57 A HA -0.193 4.131 4.320 0.007 0.000 0.218 57 A C 1.920 179.587 177.584 0.138 0.000 1.169 57 A CA 1.605 53.677 52.037 0.058 0.000 0.635 57 A CB -0.583 18.427 19.000 0.016 0.000 0.810 57 A HN 0.340 nan 8.150 nan 0.000 0.445 58 H N -0.365 118.755 119.070 0.082 0.000 2.343 58 H HA 0.063 4.623 4.556 0.006 0.000 0.303 58 H C 2.168 177.578 175.328 0.137 0.000 1.068 58 H CA 1.623 57.778 56.048 0.179 0.000 1.359 58 H CB -0.649 29.324 29.762 0.351 0.000 1.402 58 H HN 0.298 nan 8.280 nan 0.000 0.515 59 G N 0.726 109.521 108.800 -0.009 0.000 2.462 59 G HA2 -0.285 3.679 3.960 0.007 0.000 0.220 59 G HA3 -0.285 3.679 3.960 0.007 0.000 0.220 59 G C 1.699 176.583 174.900 -0.026 0.000 1.121 59 G CA 0.691 45.758 45.100 -0.055 0.000 0.758 59 G HN 0.395 nan 8.290 nan 0.000 0.559 60 K N 1.157 121.561 120.400 0.006 0.000 2.211 60 K HA -0.077 4.248 4.320 0.007 0.000 0.203 60 K C 2.306 178.914 176.600 0.012 0.000 1.050 60 K CA 1.286 57.585 56.287 0.019 0.000 0.945 60 K CB -0.087 32.431 32.500 0.030 0.000 0.732 60 K HN 0.461 nan 8.250 nan 0.000 0.451 61 K N -0.384 120.012 120.400 -0.005 0.000 2.242 61 K HA 0.034 4.359 4.320 0.007 0.000 0.200 61 K C 1.998 178.581 176.600 -0.028 0.000 1.050 61 K CA 0.517 56.811 56.287 0.011 0.000 0.981 61 K CB -0.122 32.428 32.500 0.084 0.000 0.795 61 K HN -0.137 nan 8.250 nan 0.000 0.477 62 V N 2.618 122.455 119.914 -0.129 0.000 2.287 62 V HA -0.292 3.832 4.120 0.007 0.000 0.248 62 V C 2.715 178.787 176.094 -0.036 0.000 1.053 62 V CA 2.160 64.400 62.300 -0.100 0.000 1.027 62 V CB -0.918 30.804 31.823 -0.167 0.000 0.646 62 V HN 0.431 nan 8.190 nan 0.000 0.447 63 A N 0.710 123.537 122.820 0.012 0.000 1.873 63 A HA -0.179 4.145 4.320 0.007 0.000 0.218 63 A C 2.478 180.083 177.584 0.034 0.000 1.193 63 A CA 2.343 54.425 52.037 0.074 0.000 0.629 63 A CB -1.542 17.523 19.000 0.109 0.000 0.826 63 A HN 0.559 nan 8.150 nan 0.000 0.447 64 G N -0.608 108.202 108.800 0.017 0.000 2.681 64 G HA2 -0.200 3.764 3.960 0.007 0.000 0.220 64 G HA3 -0.200 3.764 3.960 0.007 0.000 0.220 64 G C 1.683 176.575 174.900 -0.014 0.000 1.210 64 G CA 1.738 46.842 45.100 0.007 0.000 0.783 64 G HN 0.950 nan 8.290 nan 0.000 0.609 65 G N 0.599 109.392 108.800 -0.012 0.000 2.476 65 G HA2 -0.201 3.764 3.960 0.007 0.000 0.218 65 G HA3 -0.201 3.764 3.960 0.007 0.000 0.218 65 G C 1.872 176.730 174.900 -0.070 0.000 1.164 65 G CA 1.052 46.135 45.100 -0.028 0.000 0.768 65 G HN 0.450 nan 8.290 nan 0.000 0.560 66 L N 0.179 121.350 121.223 -0.088 0.000 1.970 66 L HA -0.113 4.231 4.340 0.007 0.000 0.212 66 L C 3.123 179.822 176.870 -0.284 0.000 1.071 66 L CA 1.451 56.212 54.840 -0.131 0.000 0.751 66 L CB -0.736 41.282 42.059 -0.068 0.000 0.889 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 S N -0.615 114.938 115.700 -0.245 0.000 2.372 67 S HA -0.279 4.195 4.470 0.007 0.000 0.227 67 S C 1.892 176.326 174.600 -0.275 0.000 1.044 67 S CA 1.909 59.924 58.200 -0.308 0.000 1.050 67 S CB -0.139 63.009 63.200 -0.086 0.000 0.901 67 S HN 0.350 nan 8.310 nan 0.000 0.447 68 E N 0.921 121.024 120.200 -0.162 0.000 2.031 68 E HA -0.011 4.343 4.350 0.007 0.000 0.193 68 E C 2.154 178.679 176.600 -0.126 0.000 0.994 68 E CA 1.364 57.685 56.400 -0.131 0.000 0.800 68 E CB -0.590 29.088 29.700 -0.036 0.000 0.752 68 E HN 0.456 nan 8.360 nan 0.000 0.447 69 A N 0.625 123.410 122.820 -0.058 0.000 1.986 69 A HA -0.191 4.133 4.320 0.007 0.000 0.220 69 A C 2.367 179.981 177.584 0.050 0.000 1.171 69 A CA 2.250 54.312 52.037 0.042 0.000 0.640 69 A CB -0.969 18.064 19.000 0.055 0.000 0.811 69 A HN 0.364 nan 8.150 nan 0.000 0.451 70 A N 0.150 122.886 122.820 -0.140 0.000 1.930 70 A HA -0.162 4.162 4.320 0.007 0.000 0.217 70 A C 1.807 179.225 177.584 -0.277 0.000 1.175 70 A CA 1.639 53.452 52.037 -0.372 0.000 0.627 70 A CB -0.592 17.935 19.000 -0.788 0.000 0.815 70 A HN 0.533 nan 8.150 nan 0.000 0.443 71 N N -0.029 118.479 118.700 -0.321 0.000 2.348 71 N HA -0.117 4.627 4.740 0.007 0.000 0.185 71 N C 0.029 175.256 175.510 -0.470 0.000 1.019 71 N CA 1.220 54.014 53.050 -0.427 0.000 0.880 71 N CB -0.409 37.707 38.487 -0.618 0.000 0.965 71 N HN 0.780 nan 8.380 nan 0.000 0.437 72 H N -1.115 117.932 119.070 -0.038 0.000 2.674 72 H HA 0.307 4.867 4.556 0.007 0.000 0.235 72 H C 0.833 176.162 175.328 0.001 0.000 1.330 72 H CA -0.289 55.749 56.048 -0.017 0.000 1.052 72 H CB 0.421 30.175 29.762 -0.014 0.000 1.954 72 H HN -0.004 nan 8.280 nan 0.000 0.566 73 I N 0.325 120.933 120.570 0.063 0.000 2.700 73 I HA -0.210 3.965 4.170 0.007 0.000 0.261 73 I C 1.165 177.325 176.117 0.071 0.000 1.219 73 I CA 1.336 62.675 61.300 0.066 0.000 1.463 73 I CB 0.172 38.163 38.000 -0.015 0.000 1.092 73 I HN 0.496 nan 8.210 nan 0.000 0.452 74 D N 0.103 120.541 120.400 0.064 0.000 2.234 74 D HA -0.102 4.542 4.640 0.007 0.000 0.205 74 D C 0.474 176.799 176.300 0.042 0.000 0.962 74 D CA 0.963 54.991 54.000 0.047 0.000 0.855 74 D CB 0.157 40.978 40.800 0.036 0.000 0.951 74 D HN 0.288 nan 8.370 nan 0.000 0.500 75 D N 0.113 120.545 120.400 0.054 0.000 2.963 75 D HA 0.178 4.823 4.640 0.007 0.000 0.361 75 D C 1.487 177.808 176.300 0.035 0.000 1.317 75 D CA -0.234 53.782 54.000 0.026 0.000 0.832 75 D CB -0.035 40.759 40.800 -0.011 0.000 1.135 75 D HN 0.016 nan 8.370 nan 0.000 0.476 76 I N 0.135 120.733 120.570 0.047 0.000 2.423 76 I HA -0.220 3.955 4.170 0.007 0.000 0.254 76 I C 2.131 178.247 176.117 -0.001 0.000 1.151 76 I CA 0.929 62.255 61.300 0.042 0.000 1.421 76 I CB -0.083 37.944 38.000 0.045 0.000 1.079 76 I HN 0.185 nan 8.210 nan 0.000 0.431 77 A N 0.272 123.083 122.820 -0.015 0.000 2.021 77 A HA -0.071 4.253 4.320 0.007 0.000 0.216 77 A C 2.306 179.872 177.584 -0.030 0.000 1.163 77 A CA 1.515 53.532 52.037 -0.033 0.000 0.676 77 A CB -0.561 18.417 19.000 -0.037 0.000 0.818 77 A HN 0.345 nan 8.150 nan 0.000 0.453 78 T N -1.088 113.450 114.554 -0.026 0.000 2.976 78 T HA -0.042 4.313 4.350 0.007 0.000 0.257 78 T C 2.190 176.873 174.700 -0.028 0.000 1.051 78 T CA 1.245 63.324 62.100 -0.035 0.000 1.141 78 T CB -0.136 68.701 68.868 -0.052 0.000 0.881 78 T HN 0.442 nan 8.240 nan 0.000 0.461 79 S N 0.931 116.625 115.700 -0.011 0.000 2.370 79 S HA 0.037 4.511 4.470 0.007 0.000 0.226 79 S C 1.471 176.087 174.600 0.026 0.000 1.033 79 S CA 0.963 59.184 58.200 0.034 0.000 1.011 79 S CB -0.280 62.988 63.200 0.114 0.000 0.852 79 S HN 0.434 nan 8.310 nan 0.000 0.457 80 L N 1.439 122.664 121.223 0.003 0.000 2.857 80 L HA 0.228 4.573 4.340 0.007 0.000 0.249 80 L C 1.893 178.758 176.870 -0.009 0.000 1.172 80 L CA 0.255 55.092 54.840 -0.006 0.000 0.980 80 L CB 0.132 42.169 42.059 -0.037 0.000 1.299 80 L HN 0.335 nan 8.230 nan 0.000 0.535 81 S N -0.597 115.097 115.700 -0.011 0.000 2.419 81 S HA -0.210 4.264 4.470 0.007 0.000 0.235 81 S C 1.901 176.498 174.600 -0.006 0.000 1.019 81 S CA 0.925 59.114 58.200 -0.017 0.000 0.982 81 S CB -0.120 63.067 63.200 -0.021 0.000 0.789 81 S HN 0.387 nan 8.310 nan 0.000 0.490 82 K N 0.945 121.351 120.400 0.009 0.000 2.167 82 K HA 0.203 4.527 4.320 0.007 0.000 0.203 82 K C 1.945 178.570 176.600 0.041 0.000 1.052 82 K CA 0.551 56.849 56.287 0.018 0.000 0.956 82 K CB -0.249 32.264 32.500 0.022 0.000 0.735 82 K HN 0.404 nan 8.250 nan 0.000 0.451 83 L N 1.122 122.386 121.223 0.068 0.000 2.275 83 L HA -0.151 4.193 4.340 0.007 0.000 0.215 83 L C 2.223 179.207 176.870 0.191 0.000 1.119 83 L CA 1.116 56.050 54.840 0.156 0.000 0.790 83 L CB -0.345 41.810 42.059 0.160 0.000 0.919 83 L HN 0.204 nan 8.230 nan 0.000 0.443 84 S N -1.301 114.433 115.700 0.056 0.000 2.423 84 S HA -0.131 4.343 4.470 0.007 0.000 0.231 84 S C 1.382 175.972 174.600 -0.017 0.000 1.014 84 S CA 0.879 59.076 58.200 -0.006 0.000 0.965 84 S CB -0.244 62.908 63.200 -0.080 0.000 0.785 84 S HN 0.397 nan 8.310 nan 0.000 0.495 85 D N 1.795 122.189 120.400 -0.009 0.000 2.091 85 D HA 0.028 4.673 4.640 0.007 0.000 0.199 85 D C 1.940 178.225 176.300 -0.025 0.000 0.980 85 D CA 0.625 54.609 54.000 -0.028 0.000 0.831 85 D CB -0.695 40.092 40.800 -0.022 0.000 0.987 85 D HN 0.273 nan 8.370 nan 0.000 0.460 86 L N 0.939 122.144 121.223 -0.030 0.000 2.010 86 L HA -0.263 4.081 4.340 0.007 0.000 0.219 86 L C 2.081 178.848 176.870 -0.172 0.000 1.077 86 L CA 2.069 56.833 54.840 -0.127 0.000 0.773 86 L CB -0.678 41.263 42.059 -0.196 0.000 0.892 86 L HN 0.114 nan 8.230 nan 0.000 0.436 87 H N -1.647 117.442 119.070 0.032 0.000 2.436 87 H HA 0.181 4.741 4.556 0.008 0.000 0.294 87 H C 1.913 177.283 175.328 0.069 0.000 1.048 87 H CA 1.158 57.255 56.048 0.082 0.000 1.353 87 H CB -0.113 29.767 29.762 0.197 0.000 1.414 87 H HN 0.494 nan 8.280 nan 0.000 0.536 88 A N -0.048 122.787 122.820 0.026 0.000 1.920 88 A HA -0.024 4.300 4.320 0.007 0.000 0.209 88 A C 2.065 179.617 177.584 -0.053 0.000 1.229 88 A CA 0.716 52.624 52.037 -0.215 0.000 0.671 88 A CB -0.087 18.549 19.000 -0.606 0.000 0.886 88 A HN 0.221 nan 8.150 nan 0.000 0.461 89 Q N 0.128 119.899 119.800 -0.048 0.000 2.008 89 Q HA 0.029 4.374 4.340 0.007 0.000 0.196 89 Q C 2.066 178.078 176.000 0.020 0.000 0.973 89 Q CA 1.835 57.634 55.803 -0.006 0.000 0.826 89 Q CB -0.129 28.594 28.738 -0.026 0.000 0.894 89 Q HN 0.543 nan 8.270 nan 0.000 0.439 90 K N -0.431 119.968 120.400 -0.002 0.000 1.995 90 K HA 0.031 4.355 4.320 0.007 0.000 0.207 90 K C 1.954 178.559 176.600 0.008 0.000 1.041 90 K CA 1.103 57.385 56.287 -0.008 0.000 0.942 90 K CB -0.103 32.374 32.500 -0.037 0.000 0.731 90 K HN 0.196 nan 8.250 nan 0.000 0.439 91 L N 0.270 121.498 121.223 0.008 0.000 2.509 91 L HA 0.108 4.453 4.340 0.007 0.000 0.222 91 L C 0.264 177.219 176.870 0.141 0.000 1.123 91 L CA 0.024 54.885 54.840 0.035 0.000 0.856 91 L CB -0.070 41.975 42.059 -0.023 0.000 0.985 91 L HN 0.189 nan 8.230 nan 0.000 0.456 92 R N 0.381 120.985 120.500 0.174 0.000 3.251 92 R HA -0.150 4.194 4.340 0.007 0.000 0.249 92 R C -0.525 175.980 176.300 0.342 0.000 0.949 92 R CA -0.152 56.109 56.100 0.268 0.000 0.645 92 R CB -1.614 28.798 30.300 0.186 0.000 1.065 92 R HN 0.038 nan 8.270 nan 0.000 0.452 93 V N 1.596 121.731 119.914 0.369 0.000 2.479 93 V HA -0.027 4.097 4.120 0.007 0.000 0.281 93 V C 1.080 177.321 176.094 0.245 0.000 1.031 93 V CA -0.064 62.382 62.300 0.244 0.000 1.038 93 V CB 1.076 32.901 31.823 0.004 0.000 0.981 93 V HN 0.252 nan 8.190 nan 0.000 0.478 94 D N 7.763 128.280 120.400 0.195 0.000 2.586 94 D HA -0.015 4.630 4.640 0.007 0.000 0.234 94 D C -1.413 174.958 176.300 0.118 0.000 1.132 94 D CA -0.998 53.065 54.000 0.105 0.000 0.860 94 D CB 1.754 42.618 40.800 0.107 0.000 1.159 94 D HN 0.293 nan 8.370 nan 0.000 0.490 95 P HA -0.128 nan 4.420 nan 0.000 0.219 95 P C 1.614 179.030 177.300 0.194 0.000 1.150 95 P CA 0.739 64.006 63.100 0.278 0.000 0.814 95 P CB -0.052 31.755 31.700 0.178 0.000 0.787 96 V N -1.761 118.195 119.914 0.071 0.000 2.511 96 V HA -0.333 3.792 4.120 0.007 0.000 0.257 96 V C 1.650 177.720 176.094 -0.040 0.000 1.088 96 V CA 2.222 64.530 62.300 0.012 0.000 1.098 96 V CB -2.164 29.648 31.823 -0.018 0.000 0.674 96 V HN 0.114 nan 8.190 nan 0.000 0.470 97 N N -0.199 118.453 118.700 -0.079 0.000 2.396 97 N HA 0.065 4.810 4.740 0.007 0.000 0.180 97 N C 1.525 176.839 175.510 -0.328 0.000 1.028 97 N CA 1.230 54.128 53.050 -0.253 0.000 0.893 97 N CB -0.249 38.008 38.487 -0.384 0.000 0.967 97 N HN 0.549 nan 8.380 nan 0.000 0.440 98 F N 1.636 121.531 119.950 -0.092 0.000 2.186 98 F HA -0.035 4.487 4.527 -0.007 0.000 0.299 98 F C 2.191 177.941 175.800 -0.084 0.000 1.090 98 F CA 0.899 58.842 58.000 -0.096 0.000 1.307 98 F CB -0.127 38.814 39.000 -0.098 0.000 1.019 98 F HN -0.121 nan 8.300 nan 0.000 0.489 99 K N 0.503 120.947 120.400 0.074 0.000 2.044 99 K HA -0.208 4.116 4.320 0.007 0.000 0.210 99 K C 1.980 178.555 176.600 -0.042 0.000 1.049 99 K CA 1.713 58.009 56.287 0.015 0.000 0.927 99 K CB -0.619 31.876 32.500 -0.008 0.000 0.713 99 K HN 0.289 nan 8.250 nan 0.000 0.443 100 L N 0.470 121.599 121.223 -0.157 0.000 2.046 100 L HA -0.202 4.142 4.340 0.007 0.000 0.208 100 L C 2.465 179.304 176.870 -0.052 0.000 1.077 100 L CA 0.591 55.270 54.840 -0.267 0.000 0.747 100 L CB -0.514 41.148 42.059 -0.661 0.000 0.896 100 L HN 0.173 nan 8.230 nan 0.000 0.432 101 L N 0.431 121.618 121.223 -0.061 0.000 2.056 101 L HA -0.026 4.318 4.340 0.007 0.000 0.207 101 L C 2.374 179.294 176.870 0.084 0.000 1.078 101 L CA 2.115 56.954 54.840 -0.002 0.000 0.749 101 L CB -1.209 40.809 42.059 -0.068 0.000 0.901 101 L HN 0.125 nan 8.230 nan 0.000 0.433 102 G N -1.149 107.693 108.800 0.071 0.000 2.446 102 G HA2 -0.383 3.582 3.960 0.007 0.000 0.217 102 G HA3 -0.383 3.582 3.960 0.007 0.000 0.217 102 G C 1.454 176.461 174.900 0.177 0.000 1.168 102 G CA 0.917 46.093 45.100 0.127 0.000 0.771 102 G HN 0.515 nan 8.290 nan 0.000 0.551 103 Q N 0.143 120.016 119.800 0.122 0.000 2.061 103 Q HA -0.150 4.194 4.340 0.007 0.000 0.204 103 Q C 2.407 178.476 176.000 0.115 0.000 0.984 103 Q CA 2.224 58.099 55.803 0.120 0.000 0.846 103 Q CB -1.092 27.720 28.738 0.123 0.000 0.902 103 Q HN 0.381 nan 8.270 nan 0.000 0.421 104 C N -0.246 119.139 119.300 0.141 0.000 2.425 104 C HA -0.052 4.413 4.460 0.007 0.000 0.277 104 C C 2.378 177.411 174.990 0.072 0.000 1.280 104 C CA 0.613 59.688 59.018 0.096 0.000 1.744 104 C CB -1.467 26.335 27.740 0.104 0.000 1.989 104 C HN 0.693 nan 8.230 nan 0.000 0.491 105 F N 1.452 121.400 119.950 -0.005 0.000 2.126 105 F HA -0.135 4.394 4.527 0.005 0.000 0.299 105 F C 2.084 177.858 175.800 -0.044 0.000 1.096 105 F CA 1.593 59.592 58.000 -0.003 0.000 1.255 105 F CB -0.440 38.585 39.000 0.041 0.000 0.997 105 F HN 0.128 nan 8.300 nan 0.000 0.479 106 L N -0.790 120.419 121.223 -0.023 0.000 2.012 106 L HA -0.251 4.093 4.340 0.007 0.000 0.210 106 L C 2.402 179.118 176.870 -0.257 0.000 1.073 106 L CA 1.159 55.896 54.840 -0.172 0.000 0.748 106 L CB -1.100 40.894 42.059 -0.109 0.000 0.891 106 L HN -0.002 nan 8.230 nan 0.000 0.431 107 V N -0.429 119.376 119.914 -0.182 0.000 2.324 107 V HA -0.296 3.828 4.120 0.007 0.000 0.250 107 V C 2.438 178.350 176.094 -0.303 0.000 1.060 107 V CA 1.827 64.007 62.300 -0.200 0.000 1.042 107 V CB -0.435 31.308 31.823 -0.133 0.000 0.650 107 V HN 0.227 nan 8.190 nan 0.000 0.450 108 V N -0.324 119.371 119.914 -0.366 0.000 2.358 108 V HA -0.182 3.942 4.120 0.007 0.000 0.246 108 V C 2.498 178.194 176.094 -0.664 0.000 1.047 108 V CA 1.992 63.994 62.300 -0.496 0.000 1.035 108 V CB -0.189 31.388 31.823 -0.410 0.000 0.658 108 V HN 0.512 nan 8.190 nan 0.000 0.452 109 V N 0.556 120.062 119.914 -0.680 0.000 2.427 109 V HA -0.163 3.961 4.120 0.007 0.000 0.248 109 V C 2.458 178.325 176.094 -0.378 0.000 1.051 109 V CA 2.266 64.216 62.300 -0.583 0.000 1.048 109 V CB -0.544 30.979 31.823 -0.501 0.000 0.666 109 V HN 0.441 nan 8.190 nan 0.000 0.456 110 A N -0.087 122.530 122.820 -0.337 0.000 2.015 110 A HA -0.050 4.275 4.320 0.007 0.000 0.219 110 A C 2.164 179.597 177.584 -0.253 0.000 1.163 110 A CA 1.952 53.839 52.037 -0.250 0.000 0.646 110 A CB -0.573 18.295 19.000 -0.220 0.000 0.806 110 A HN 0.634 nan 8.150 nan 0.000 0.448 111 I N -1.404 118.950 120.570 -0.360 0.000 2.133 111 I HA -0.236 3.939 4.170 0.007 0.000 0.238 111 I C 2.177 178.079 176.117 -0.358 0.000 1.074 111 I CA 1.586 62.639 61.300 -0.412 0.000 1.342 111 I CB -0.419 37.222 38.000 -0.597 0.000 1.053 111 I HN 0.450 nan 8.210 nan 0.000 0.404 112 H N -0.660 118.267 119.070 -0.238 0.000 2.551 112 H HA 0.141 4.702 4.556 0.007 0.000 0.266 112 H C 0.289 175.554 175.328 -0.105 0.000 0.964 112 H CA 0.151 56.099 56.048 -0.165 0.000 1.180 112 H CB 0.298 29.931 29.762 -0.214 0.000 1.408 112 H HN 0.132 nan 8.280 nan 0.000 0.563 113 N N -0.355 118.317 118.700 -0.047 0.000 2.666 113 N HA 0.060 4.805 4.740 0.007 0.000 0.253 113 N C -2.383 173.087 175.510 -0.067 0.000 1.621 113 N CA -0.795 52.235 53.050 -0.033 0.000 0.785 113 N CB 0.972 39.452 38.487 -0.013 0.000 1.332 113 N HN 0.075 nan 8.380 nan 0.000 0.514 114 P HA -0.082 nan 4.420 nan 0.000 0.220 114 P C 1.338 178.607 177.300 -0.051 0.000 1.148 114 P CA 1.116 64.174 63.100 -0.070 0.000 0.803 114 P CB 0.388 32.055 31.700 -0.056 0.000 0.782 115 S N -1.572 114.106 115.700 -0.036 0.000 2.535 115 S HA 0.254 4.728 4.470 0.007 0.000 0.214 115 S C 1.822 176.409 174.600 -0.022 0.000 0.980 115 S CA 0.383 58.569 58.200 -0.023 0.000 0.907 115 S CB -0.682 62.509 63.200 -0.015 0.000 0.790 115 S HN 0.045 nan 8.310 nan 0.000 0.510 116 A N 1.171 123.972 122.820 -0.031 0.000 1.970 116 A HA 0.355 4.679 4.320 0.007 0.000 0.216 116 A C 1.400 178.965 177.584 -0.031 0.000 1.170 116 A CA 0.554 52.572 52.037 -0.031 0.000 0.645 116 A CB -0.502 18.474 19.000 -0.041 0.000 0.816 116 A HN 0.537 nan 8.150 nan 0.000 0.447 117 L N 2.562 123.757 121.223 -0.046 0.000 2.727 117 L HA 0.169 4.513 4.340 0.007 0.000 0.237 117 L C 0.956 177.828 176.870 0.002 0.000 1.370 117 L CA 0.131 54.946 54.840 -0.042 0.000 1.248 117 L CB -0.984 41.008 42.059 -0.112 0.000 1.556 117 L HN 0.415 nan 8.230 nan 0.000 0.420 118 T N -1.380 113.186 114.554 0.019 0.000 2.791 118 T HA 0.064 4.418 4.350 0.007 0.000 0.323 118 T C -1.301 173.446 174.700 0.079 0.000 1.082 118 T CA -0.928 61.193 62.100 0.036 0.000 1.084 118 T CB 0.164 69.046 68.868 0.025 0.000 0.992 118 T HN 0.189 nan 8.240 nan 0.000 0.547 119 P HA -0.192 nan 4.420 nan 0.000 0.218 119 P C 1.563 178.899 177.300 0.060 0.000 1.165 119 P CA 1.631 64.772 63.100 0.069 0.000 0.922 119 P CB 0.017 31.732 31.700 0.025 0.000 0.794 120 E N -0.940 119.285 120.200 0.042 0.000 2.058 120 E HA -0.184 4.170 4.350 0.007 0.000 0.194 120 E C 2.135 178.773 176.600 0.065 0.000 0.997 120 E CA 1.257 57.681 56.400 0.039 0.000 0.801 120 E CB -0.609 29.107 29.700 0.027 0.000 0.746 120 E HN 0.143 nan 8.360 nan 0.000 0.450 121 A N 0.968 123.830 122.820 0.071 0.000 1.883 121 A HA -0.286 4.038 4.320 0.007 0.000 0.217 121 A C 1.932 179.600 177.584 0.141 0.000 1.186 121 A CA 2.022 54.105 52.037 0.077 0.000 0.624 121 A CB -1.066 17.960 19.000 0.044 0.000 0.822 121 A HN 0.464 nan 8.150 nan 0.000 0.444 122 H N -0.696 118.389 119.070 0.024 0.000 2.426 122 H HA -0.119 4.440 4.556 0.004 0.000 0.298 122 H C 2.188 177.547 175.328 0.052 0.000 1.107 122 H CA 1.156 57.225 56.048 0.034 0.000 1.298 122 H CB -0.003 29.770 29.762 0.018 0.000 1.377 122 H HN 0.497 nan 8.280 nan 0.000 0.519 123 A N -0.058 122.843 122.820 0.135 0.000 1.854 123 A HA -0.117 4.207 4.320 0.007 0.000 0.214 123 A C 2.582 180.230 177.584 0.108 0.000 1.192 123 A CA 1.388 53.459 52.037 0.058 0.000 0.611 123 A CB -0.653 18.352 19.000 0.008 0.000 0.832 123 A HN 0.471 nan 8.150 nan 0.000 0.442 124 S N -0.087 115.678 115.700 0.110 0.000 2.382 124 S HA -0.081 4.393 4.470 0.007 0.000 0.228 124 S C 1.842 176.556 174.600 0.190 0.000 1.027 124 S CA 1.282 59.554 58.200 0.120 0.000 0.991 124 S CB -0.396 62.855 63.200 0.085 0.000 0.823 124 S HN 0.463 nan 8.310 nan 0.000 0.469 125 L N 0.991 122.341 121.223 0.211 0.000 2.109 125 L HA -0.109 4.235 4.340 0.007 0.000 0.207 125 L C 2.246 179.301 176.870 0.308 0.000 1.086 125 L CA 1.446 56.464 54.840 0.296 0.000 0.760 125 L CB -0.342 41.863 42.059 0.243 0.000 0.910 125 L HN 0.282 nan 8.230 nan 0.000 0.437 126 D N -0.124 120.428 120.400 0.255 0.000 2.144 126 D HA -0.197 4.448 4.640 0.007 0.000 0.200 126 D C 2.110 178.502 176.300 0.154 0.000 0.978 126 D CA 1.130 55.258 54.000 0.213 0.000 0.833 126 D CB 0.257 41.187 40.800 0.216 0.000 0.961 126 D HN 0.270 nan 8.370 nan 0.000 0.470 127 K N -0.400 120.090 120.400 0.152 0.000 2.167 127 K HA -0.080 4.244 4.320 0.007 0.000 0.203 127 K C 2.050 178.742 176.600 0.153 0.000 1.052 127 K CA 0.403 56.761 56.287 0.120 0.000 0.956 127 K CB -0.518 32.038 32.500 0.094 0.000 0.735 127 K HN 0.204 nan 8.250 nan 0.000 0.451 128 F N 3.081 123.073 119.950 0.070 0.000 2.102 128 F HA -0.101 4.433 4.527 0.011 0.000 0.298 128 F C 1.924 177.753 175.800 0.048 0.000 1.105 128 F CA 1.100 59.140 58.000 0.066 0.000 1.239 128 F CB -0.344 38.723 39.000 0.112 0.000 0.991 128 F HN -0.150 nan 8.300 nan 0.000 0.474 129 L N 0.245 121.409 121.223 -0.099 0.000 2.042 129 L HA -0.256 4.088 4.340 0.007 0.000 0.210 129 L C 2.076 178.832 176.870 -0.189 0.000 1.076 129 L CA 1.630 56.340 54.840 -0.217 0.000 0.749 129 L CB -0.845 41.215 42.059 0.002 0.000 0.893 129 L HN 0.532 nan 8.230 nan 0.000 0.432 130 C N -2.888 116.359 119.300 -0.087 0.000 2.470 130 C HA 0.656 5.120 4.460 0.007 0.000 0.311 130 C C 1.739 176.672 174.990 -0.094 0.000 1.387 130 C CA -0.464 58.504 59.018 -0.082 0.000 1.783 130 C CB -0.915 26.813 27.740 -0.020 0.000 2.416 130 C HN 0.326 nan 8.230 nan 0.000 0.558 131 A N 0.293 123.033 122.820 -0.134 0.000 2.108 131 A HA 0.291 4.615 4.320 0.007 0.000 0.206 131 A C 1.978 179.435 177.584 -0.211 0.000 1.212 131 A CA 0.810 52.772 52.037 -0.125 0.000 0.843 131 A CB -0.307 18.664 19.000 -0.048 0.000 0.902 131 A HN 0.385 nan 8.150 nan 0.000 0.477 132 V N 0.114 119.821 119.914 -0.344 0.000 2.358 132 V HA -0.140 3.985 4.120 0.007 0.000 0.246 132 V C 2.612 178.502 176.094 -0.339 0.000 1.047 132 V CA 2.131 64.206 62.300 -0.375 0.000 1.035 132 V CB -0.809 30.691 31.823 -0.540 0.000 0.658 132 V HN 0.574 nan 8.190 nan 0.000 0.452 133 G N -1.126 107.481 108.800 -0.322 0.000 2.679 133 G HA2 -0.083 3.881 3.960 0.007 0.000 0.212 133 G HA3 -0.083 3.881 3.960 0.007 0.000 0.212 133 G C 1.312 175.922 174.900 -0.484 0.000 1.137 133 G CA 0.175 44.989 45.100 -0.476 0.000 0.787 133 G HN 0.375 nan 8.290 nan 0.000 0.534 134 L N 0.172 121.214 121.223 -0.302 0.000 2.354 134 L HA 0.135 4.479 4.340 0.007 0.000 0.212 134 L C 2.754 179.488 176.870 -0.226 0.000 1.091 134 L CA 0.645 55.349 54.840 -0.226 0.000 0.828 134 L CB -0.260 41.718 42.059 -0.135 0.000 0.973 134 L HN 0.096 nan 8.230 nan 0.000 0.461 135 V N -0.007 119.766 119.914 -0.234 0.000 2.548 135 V HA -0.189 3.935 4.120 0.007 0.000 0.249 135 V C 2.348 178.299 176.094 -0.239 0.000 1.055 135 V CA 1.069 63.253 62.300 -0.193 0.000 1.065 135 V CB -0.139 31.591 31.823 -0.154 0.000 0.681 135 V HN 0.319 nan 8.190 nan 0.000 0.462 136 L N 0.491 121.492 121.223 -0.369 0.000 2.492 136 L HA 0.013 4.357 4.340 0.007 0.000 0.223 136 L C 1.940 178.547 176.870 -0.440 0.000 1.132 136 L CA 1.407 56.000 54.840 -0.412 0.000 0.850 136 L CB -0.315 41.389 42.059 -0.592 0.000 0.966 136 L HN 0.555 nan 8.230 nan 0.000 0.454 137 T N -5.167 109.117 114.554 -0.449 0.000 3.182 137 T HA 0.325 4.679 4.350 0.007 0.000 0.277 137 T C 1.494 176.026 174.700 -0.279 0.000 1.013 137 T CA 0.347 62.245 62.100 -0.337 0.000 0.900 137 T CB 0.692 69.467 68.868 -0.156 0.000 1.098 137 T HN 0.112 nan 8.240 nan 0.000 0.543 138 A N 2.735 125.404 122.820 -0.251 0.000 1.877 138 A HA -0.006 4.319 4.320 0.007 0.000 0.216 138 A C 2.241 179.740 177.584 -0.142 0.000 1.186 138 A CA 1.289 53.231 52.037 -0.159 0.000 0.620 138 A CB -0.543 18.378 19.000 -0.132 0.000 0.822 138 A HN 0.500 nan 8.150 nan 0.000 0.443 139 K N -1.137 119.133 120.400 -0.217 0.000 2.519 139 K HA -0.095 4.229 4.320 0.007 0.000 0.196 139 K C 0.984 177.528 176.600 -0.093 0.000 1.041 139 K CA 0.882 57.071 56.287 -0.165 0.000 0.954 139 K CB -0.248 32.147 32.500 -0.175 0.000 0.774 139 K HN 0.657 nan 8.250 nan 0.000 0.480 140 Y N 0.187 120.480 120.300 -0.011 0.000 2.583 140 Y HA 0.039 4.595 4.550 0.009 0.000 0.293 140 Y C 0.537 176.431 175.900 -0.009 0.000 1.157 140 Y CA 0.234 58.332 58.100 -0.004 0.000 1.315 140 Y CB 0.045 38.507 38.460 0.002 0.000 1.021 140 Y HN -0.110 nan 8.280 nan 0.000 0.536 141 R N 0.000 120.557 120.500 0.095 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.130 56.100 0.049 0.000 0.921 141 R CB 0.000 30.324 30.300 0.039 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535