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 2xz5_1_D DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYXEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERRAG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 1 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 2 A N 1.552 124.354 122.820 -0.031 0.000 1.873 2 A HA -0.276 4.047 4.320 0.005 0.000 0.218 2 A C 1.717 179.285 177.584 -0.027 0.000 1.193 2 A CA 2.157 54.177 52.037 -0.028 0.000 0.629 2 A CB -0.745 18.245 19.000 -0.016 0.000 0.826 2 A HN 0.396 nan 8.150 nan 0.000 0.447 3 N N -0.362 118.330 118.700 -0.013 0.000 2.069 3 N HA -0.150 4.593 4.740 0.005 0.000 0.191 3 N C 1.651 177.134 175.510 -0.044 0.000 1.031 3 N CA 1.654 54.713 53.050 0.016 0.000 0.852 3 N CB -0.584 37.925 38.487 0.037 0.000 1.018 3 N HN 0.417 nan 8.380 nan 0.000 0.423 4 L N 1.051 122.208 121.223 -0.111 0.000 2.056 4 L HA 0.023 4.366 4.340 0.005 0.000 0.207 4 L C 2.298 178.989 176.870 -0.299 0.000 1.078 4 L CA 1.306 55.996 54.840 -0.249 0.000 0.749 4 L CB -0.657 41.281 42.059 -0.202 0.000 0.901 4 L HN 0.080 nan 8.230 nan 0.000 0.433 5 M N -0.964 118.524 119.600 -0.186 0.000 2.106 5 M HA -0.267 4.216 4.480 0.005 0.000 0.259 5 M C 2.490 178.698 176.300 -0.154 0.000 1.068 5 M CA 1.951 57.153 55.300 -0.163 0.000 1.100 5 M CB -0.242 32.298 32.600 -0.099 0.000 1.351 5 M HN 0.208 nan 8.290 nan 0.000 0.404 6 R N -0.013 120.428 120.500 -0.098 0.000 2.073 6 R HA -0.189 4.154 4.340 0.005 0.000 0.234 6 R C 2.098 178.332 176.300 -0.110 0.000 1.134 6 R CA 1.617 57.700 56.100 -0.027 0.000 0.952 6 R CB -0.485 29.863 30.300 0.080 0.000 0.850 6 R HN 0.307 nan 8.270 nan 0.000 0.433 7 L N 1.589 122.618 121.223 -0.325 0.000 1.989 7 L HA -0.197 4.145 4.340 0.005 0.000 0.211 7 L C 1.807 178.289 176.870 -0.647 0.000 1.071 7 L CA 1.955 56.289 54.840 -0.843 0.000 0.749 7 L CB -0.384 40.969 42.059 -1.176 0.000 0.890 7 L HN 0.075 nan 8.230 nan 0.000 0.431 8 K N -0.947 119.092 120.400 -0.601 0.000 2.097 8 K HA -0.165 4.158 4.320 0.005 0.000 0.206 8 K C 2.353 178.835 176.600 -0.198 0.000 1.049 8 K CA 1.485 57.487 56.287 -0.476 0.000 0.933 8 K CB -0.372 31.833 32.500 -0.491 0.000 0.717 8 K HN 0.474 nan 8.250 nan 0.000 0.442 9 S N 1.345 116.960 115.700 -0.141 0.000 2.356 9 S HA -0.173 4.300 4.470 0.005 0.000 0.223 9 S C 1.462 176.107 174.600 0.076 0.000 1.032 9 S CA 1.707 59.911 58.200 0.007 0.000 1.005 9 S CB -0.231 62.968 63.200 -0.002 0.000 0.867 9 S HN 0.183 nan 8.310 nan 0.000 0.449 10 D N 1.199 121.597 120.400 -0.004 0.000 2.144 10 D HA -0.005 4.638 4.640 0.005 0.000 0.200 10 D C 1.929 178.242 176.300 0.020 0.000 0.978 10 D CA 0.826 54.844 54.000 0.029 0.000 0.833 10 D CB -0.409 40.433 40.800 0.070 0.000 0.961 10 D HN 0.395 nan 8.370 nan 0.000 0.470 11 L N -0.377 120.827 121.223 -0.032 0.000 2.141 11 L HA -0.097 4.246 4.340 0.005 0.000 0.209 11 L C 2.202 179.142 176.870 0.117 0.000 1.094 11 L CA 0.571 55.431 54.840 0.033 0.000 0.763 11 L CB -0.268 41.801 42.059 0.017 0.000 0.908 11 L HN -0.006 nan 8.230 nan 0.000 0.437 12 F N 0.777 120.716 119.950 -0.018 0.000 2.187 12 F HA -0.078 4.451 4.527 0.005 0.000 0.295 12 F C 2.247 178.059 175.800 0.020 0.000 1.091 12 F CA 1.306 59.312 58.000 0.010 0.000 1.308 12 F CB -0.149 38.846 39.000 -0.009 0.000 1.030 12 F HN 0.043 nan 8.300 nan 0.000 0.487 13 N N 1.082 119.713 118.700 -0.116 0.000 2.333 13 N HA -0.109 4.634 4.740 0.005 0.000 0.178 13 N C 2.007 177.446 175.510 -0.118 0.000 1.018 13 N CA 1.165 54.094 53.050 -0.202 0.000 0.882 13 N CB -0.616 37.861 38.487 -0.018 0.000 0.984 13 N HN 0.450 nan 8.380 nan 0.000 0.434 14 R N 1.331 121.810 120.500 -0.035 0.000 2.170 14 R HA -0.068 4.275 4.340 0.005 0.000 0.242 14 R C -0.205 176.086 176.300 -0.015 0.000 1.145 14 R CA 1.197 57.297 56.100 -0.001 0.000 0.984 14 R CB -0.113 30.212 30.300 0.042 0.000 0.869 14 R HN 0.226 nan 8.270 nan 0.000 0.455 15 S N -0.605 115.070 115.700 -0.042 0.000 2.543 15 S HA 0.524 4.997 4.470 0.005 0.000 0.274 15 S C -2.999 171.559 174.600 -0.069 0.000 1.149 15 S CA -1.638 56.543 58.200 -0.032 0.000 0.866 15 S CB 2.227 65.440 63.200 0.021 0.000 1.111 15 S HN 0.006 nan 8.310 nan 0.000 0.457 16 P HA 0.328 nan 4.420 nan 0.000 0.273 16 P C -0.173 177.139 177.300 0.021 0.000 1.250 16 P CA -0.707 62.357 63.100 -0.061 0.000 0.793 16 P CB 0.184 31.862 31.700 -0.036 0.000 1.011 17 M N 1.643 121.277 119.600 0.057 0.000 2.255 17 M HA -0.053 4.430 4.480 0.005 0.000 0.356 17 M C -0.552 175.847 176.300 0.165 0.000 1.338 17 M CA 0.145 55.534 55.300 0.148 0.000 0.962 17 M CB -0.804 31.894 32.600 0.162 0.000 1.877 17 M HN 0.260 nan 8.290 nan 0.000 0.463 18 Y N 9.021 129.370 120.300 0.081 0.000 2.805 18 Y HA 0.163 4.716 4.550 0.005 0.000 0.331 18 Y C -1.523 174.382 175.900 0.008 0.000 1.241 18 Y CA -1.192 56.919 58.100 0.017 0.000 1.546 18 Y CB 0.238 38.700 38.460 0.004 0.000 1.248 18 Y HN 0.634 nan 8.280 nan 0.000 0.559 19 P HA 0.219 nan 4.420 nan 0.000 0.255 19 P C 0.229 177.246 177.300 -0.471 0.000 1.301 19 P CA 0.999 63.904 63.100 -0.325 0.000 0.817 19 P CB -0.155 31.412 31.700 -0.221 0.000 1.259 20 G N 1.408 109.499 108.800 -1.182 0.000 2.756 20 G HA2 -0.111 3.851 3.960 0.005 0.000 0.678 20 G HA3 -0.111 3.851 3.960 0.005 0.000 0.678 20 G C -3.105 171.212 174.900 -0.972 0.000 1.349 20 G CA -0.775 43.640 45.100 -1.140 0.000 0.847 20 G HN 0.110 nan 8.290 nan 0.000 0.548 21 P HA 0.489 nan 4.420 nan 0.000 0.274 21 P C 0.256 177.472 177.300 -0.141 0.000 1.246 21 P CA 0.608 63.482 63.100 -0.378 0.000 0.795 21 P CB 1.212 32.681 31.700 -0.386 0.000 1.006 22 T N -2.841 111.672 114.554 -0.067 0.000 2.838 22 T HA 0.401 4.754 4.350 0.005 0.000 0.292 22 T C 0.974 175.691 174.700 0.027 0.000 1.113 22 T CA -0.768 61.336 62.100 0.006 0.000 1.008 22 T CB 1.264 70.118 68.868 -0.023 0.000 1.259 22 T HN 0.010 nan 8.240 nan 0.000 0.520 23 K N 0.529 120.953 120.400 0.040 0.000 2.103 23 K HA -0.060 4.263 4.320 0.005 0.000 0.207 23 K C 1.659 178.269 176.600 0.017 0.000 1.048 23 K CA 1.808 58.120 56.287 0.040 0.000 0.930 23 K CB -0.269 32.221 32.500 -0.017 0.000 0.716 23 K HN 0.560 nan 8.250 nan 0.000 0.444 24 D N -0.048 120.351 120.400 -0.001 0.000 2.234 24 D HA -0.085 4.557 4.640 0.005 0.000 0.205 24 D C -0.078 176.222 176.300 0.000 0.000 0.962 24 D CA 0.953 54.950 54.000 -0.005 0.000 0.855 24 D CB 0.100 40.892 40.800 -0.013 0.000 0.951 24 D HN 0.185 nan 8.370 nan 0.000 0.500 25 D N 0.583 120.981 120.400 -0.004 0.000 2.502 25 D HA 0.158 4.801 4.640 0.005 0.000 0.301 25 D C -2.594 173.699 176.300 -0.012 0.000 1.202 25 D CA -2.019 51.980 54.000 -0.002 0.000 0.878 25 D CB 1.299 42.100 40.800 0.001 0.000 1.062 25 D HN -0.094 nan 8.370 nan 0.000 0.499 26 P HA 0.318 nan 4.420 nan 0.000 0.276 26 P C -0.911 176.377 177.300 -0.021 0.000 1.261 26 P CA -0.779 62.317 63.100 -0.007 0.000 0.800 26 P CB 1.596 33.312 31.700 0.028 0.000 1.066 27 L N 0.143 121.343 121.223 -0.038 0.000 2.401 27 L HA 0.530 4.873 4.340 0.005 0.000 0.266 27 L C -0.720 176.160 176.870 0.017 0.000 0.991 27 L CA -0.040 54.788 54.840 -0.020 0.000 0.818 27 L CB 2.238 44.244 42.059 -0.089 0.000 1.321 27 L HN 0.264 nan 8.230 nan 0.000 0.413 28 T N 3.387 117.974 114.554 0.056 0.000 2.791 28 T HA 0.559 4.912 4.350 0.005 0.000 0.288 28 T C -0.775 173.996 174.700 0.119 0.000 0.999 28 T CA -0.355 61.784 62.100 0.066 0.000 0.952 28 T CB 1.252 70.148 68.868 0.048 0.000 0.938 28 T HN 0.290 nan 8.240 nan 0.000 0.444 29 V N 3.989 123.973 119.914 0.117 0.000 2.394 29 V HA 0.391 4.514 4.120 0.005 0.000 0.282 29 V C 0.537 176.695 176.094 0.108 0.000 1.031 29 V CA -0.692 61.705 62.300 0.162 0.000 0.881 29 V CB 1.547 33.449 31.823 0.133 0.000 0.982 29 V HN 0.906 nan 8.190 nan 0.000 0.451 30 T N 6.974 121.593 114.554 0.108 0.000 2.744 30 T HA 0.571 4.924 4.350 0.005 0.000 0.291 30 T C -0.209 174.493 174.700 0.003 0.000 0.957 30 T CA -0.171 61.956 62.100 0.044 0.000 1.002 30 T CB 0.387 69.272 68.868 0.028 0.000 0.919 30 T HN 0.337 nan 8.240 nan 0.000 0.468 31 L N 2.731 123.925 121.223 -0.048 0.000 2.322 31 L HA 0.810 5.153 4.340 0.005 0.000 0.279 31 L C 0.680 177.413 176.870 -0.228 0.000 1.036 31 L CA -0.739 53.988 54.840 -0.189 0.000 0.807 31 L CB 1.653 43.597 42.059 -0.192 0.000 1.226 31 L HN 0.757 nan 8.230 nan 0.000 0.433 32 G N 1.869 110.421 108.800 -0.413 0.000 2.731 32 G HA2 0.648 4.611 3.960 0.005 0.000 0.298 32 G HA3 0.648 4.611 3.960 0.005 0.000 0.298 32 G C -1.669 172.913 174.900 -0.530 0.000 1.424 32 G CA -0.295 44.621 45.100 -0.307 0.000 1.029 32 G HN 0.232 nan 8.290 nan 0.000 0.518 33 F N 0.903 120.787 119.950 -0.110 0.000 2.467 33 F HA 0.519 5.049 4.527 0.005 0.000 0.336 33 F C 0.535 176.310 175.800 -0.043 0.000 1.123 33 F CA -0.633 57.293 58.000 -0.122 0.000 0.964 33 F CB 2.931 41.785 39.000 -0.244 0.000 1.136 33 F HN 0.223 nan 8.300 nan 0.000 0.447 34 T N 5.087 119.738 114.554 0.162 0.000 2.874 34 T HA 0.298 4.651 4.350 0.005 0.000 0.321 34 T C -0.640 174.185 174.700 0.208 0.000 1.075 34 T CA -0.380 61.803 62.100 0.139 0.000 0.966 34 T CB 0.333 69.246 68.868 0.075 0.000 1.001 34 T HN 0.322 nan 8.240 nan 0.000 0.476 35 L N 4.037 125.392 121.223 0.221 0.000 2.325 35 L HA 0.314 4.657 4.340 0.005 0.000 0.284 35 L C 1.291 178.365 176.870 0.341 0.000 1.089 35 L CA 0.457 55.468 54.840 0.285 0.000 0.836 35 L CB 0.789 42.987 42.059 0.231 0.000 1.184 35 L HN 0.637 nan 8.230 nan 0.000 0.444 36 Q N 2.013 121.946 119.800 0.221 0.000 2.226 36 Q HA 0.095 4.438 4.340 0.005 0.000 0.199 36 Q C -0.467 175.409 176.000 -0.205 0.000 0.945 36 Q CA 0.588 56.424 55.803 0.055 0.000 0.861 36 Q CB 0.603 29.344 28.738 0.004 0.000 0.953 36 Q HN 0.788 nan 8.270 nan 0.000 0.490 37 D N -1.230 119.123 120.400 -0.078 0.000 2.706 37 D HA 0.266 4.909 4.640 0.005 0.000 0.225 37 D C -1.564 174.808 176.300 0.120 0.000 1.241 37 D CA -0.470 53.419 54.000 -0.184 0.000 0.784 37 D CB 1.459 42.185 40.800 -0.123 0.000 1.521 37 D HN 0.086 nan 8.370 nan 0.000 0.461 38 I N 3.782 124.483 120.570 0.219 0.000 2.310 38 I HA 0.166 4.339 4.170 0.005 0.000 0.287 38 I C 1.376 177.616 176.117 0.205 0.000 1.073 38 I CA -0.583 60.796 61.300 0.132 0.000 1.216 38 I CB 1.350 39.287 38.000 -0.106 0.000 1.415 38 I HN 0.257 nan 8.210 nan 0.000 0.480 39 V N 4.955 124.946 119.914 0.128 0.000 2.255 39 V HA -0.080 4.043 4.120 0.005 0.000 0.243 39 V C 0.933 177.149 176.094 0.203 0.000 1.038 39 V CA 1.457 63.840 62.300 0.140 0.000 1.008 39 V CB -0.297 31.568 31.823 0.071 0.000 0.645 39 V HN 0.670 nan 8.190 nan 0.000 0.449 40 K N -0.808 119.668 120.400 0.126 0.000 2.477 40 K HA 0.637 4.960 4.320 0.005 0.000 0.255 40 K C -1.956 174.645 176.600 0.002 0.000 0.952 40 K CA -0.465 55.894 56.287 0.120 0.000 0.826 40 K CB 2.652 35.195 32.500 0.072 0.000 1.331 40 K HN -0.037 nan 8.250 nan 0.000 0.437 41 V N 2.682 122.611 119.914 0.024 0.000 2.531 41 V HA 0.280 4.403 4.120 0.005 0.000 0.301 41 V C -1.424 174.680 176.094 0.017 0.000 1.034 41 V CA -0.675 61.599 62.300 -0.044 0.000 0.865 41 V CB 1.778 33.537 31.823 -0.107 0.000 0.995 41 V HN 0.789 nan 8.190 nan 0.000 0.424 42 D N 2.726 123.115 120.400 -0.018 0.000 2.462 42 D HA 0.274 4.917 4.640 0.005 0.000 0.245 42 D C 0.964 177.255 176.300 -0.016 0.000 1.122 42 D CA -0.066 53.931 54.000 -0.005 0.000 0.864 42 D CB 2.112 42.905 40.800 -0.012 0.000 1.098 42 D HN 0.508 nan 8.370 nan 0.000 0.541 43 S N 1.388 117.089 115.700 0.001 0.000 2.527 43 S HA -0.097 4.376 4.470 0.005 0.000 0.222 43 S C 1.617 176.213 174.600 -0.007 0.000 0.985 43 S CA 0.713 58.910 58.200 -0.005 0.000 0.921 43 S CB -0.112 63.093 63.200 0.008 0.000 0.772 43 S HN 0.326 nan 8.310 nan 0.000 0.529 44 S N 1.362 117.060 115.700 -0.004 0.000 2.501 44 S HA 0.012 4.485 4.470 0.005 0.000 0.220 44 S C 1.616 176.211 174.600 -0.009 0.000 0.997 44 S CA 0.768 58.966 58.200 -0.004 0.000 0.919 44 S CB -0.518 62.683 63.200 0.001 0.000 0.778 44 S HN 0.749 nan 8.310 nan 0.000 0.523 45 T N -2.658 111.886 114.554 -0.016 0.000 2.986 45 T HA 0.278 4.630 4.350 0.005 0.000 0.264 45 T C -0.002 174.677 174.700 -0.034 0.000 0.964 45 T CA -0.090 61.998 62.100 -0.021 0.000 0.895 45 T CB -0.394 68.462 68.868 -0.020 0.000 1.163 45 T HN 0.204 nan 8.240 nan 0.000 0.517 46 N N 2.118 120.791 118.700 -0.045 0.000 2.726 46 N HA -0.115 4.627 4.740 0.005 0.000 0.253 46 N C -1.036 174.407 175.510 -0.112 0.000 1.059 46 N CA 0.795 53.804 53.050 -0.069 0.000 0.701 46 N CB -1.347 37.107 38.487 -0.054 0.000 0.899 46 N HN 0.772 nan 8.380 nan 0.000 0.548 47 E N -0.628 119.496 120.200 -0.127 0.000 2.266 47 E HA 0.703 5.056 4.350 0.005 0.000 0.268 47 E C -0.628 175.837 176.600 -0.226 0.000 0.879 47 E CA -0.903 55.387 56.400 -0.182 0.000 0.762 47 E CB 2.429 32.069 29.700 -0.099 0.000 1.199 47 E HN -0.010 nan 8.360 nan 0.000 0.422 48 V N 2.346 122.026 119.914 -0.391 0.000 2.709 48 V HA 0.293 4.416 4.120 0.005 0.000 0.308 48 V C -1.215 174.787 176.094 -0.153 0.000 1.062 48 V CA -0.924 61.178 62.300 -0.330 0.000 0.901 48 V CB 2.206 33.764 31.823 -0.441 0.000 1.003 48 V HN 0.640 nan 8.190 nan 0.000 0.425 49 D N 4.304 124.692 120.400 -0.020 0.000 2.256 49 D HA 0.676 5.319 4.640 0.005 0.000 0.240 49 D C -0.618 175.761 176.300 0.132 0.000 1.062 49 D CA -0.046 54.010 54.000 0.093 0.000 0.832 49 D CB 1.735 42.569 40.800 0.057 0.000 1.135 49 D HN 0.298 nan 8.370 nan 0.000 0.484 50 L N 1.058 122.421 121.223 0.234 0.000 2.342 50 L HA 0.672 5.015 4.340 0.005 0.000 0.271 50 L C -0.523 176.466 176.870 0.199 0.000 1.008 50 L CA -1.276 53.714 54.840 0.249 0.000 0.818 50 L CB 2.010 44.285 42.059 0.361 0.000 1.296 50 L HN -0.020 nan 8.230 nan 0.000 0.427 51 V N 2.464 122.463 119.914 0.142 0.000 2.409 51 V HA 0.541 4.664 4.120 0.005 0.000 0.291 51 V C -0.896 175.254 176.094 0.093 0.000 1.020 51 V CA -0.472 61.829 62.300 0.003 0.000 0.848 51 V CB 1.146 32.942 31.823 -0.046 0.000 0.990 51 V HN 0.718 nan 8.190 nan 0.000 0.430 55 Q N 3.588 123.192 119.800 -0.327 0.000 2.288 55 Q HA 0.218 4.561 4.340 0.005 0.000 0.258 55 Q C -0.931 174.971 176.000 -0.164 0.000 0.957 55 Q CA 0.036 55.715 55.803 -0.206 0.000 0.919 55 Q CB 0.986 29.632 28.738 -0.154 0.000 1.185 55 Q HN 0.480 nan 8.270 nan 0.000 0.408 56 Q N 3.775 123.559 119.800 -0.027 0.000 2.333 56 Q HA 0.546 4.888 4.340 0.005 0.000 0.267 56 Q C -1.119 175.008 176.000 0.212 0.000 1.012 56 Q CA -0.619 55.278 55.803 0.158 0.000 0.824 56 Q CB 2.315 31.281 28.738 0.380 0.000 1.290 56 Q HN 0.483 nan 8.270 nan 0.000 0.449 57 R N 2.141 122.783 120.500 0.237 0.000 2.538 57 R HA 0.562 4.905 4.340 0.005 0.000 0.292 57 R C -1.481 175.010 176.300 0.320 0.000 1.008 57 R CA -0.671 55.500 56.100 0.119 0.000 0.896 57 R CB 1.621 31.919 30.300 -0.003 0.000 1.187 57 R HN 0.727 nan 8.270 nan 0.000 0.440 58 W N 1.273 122.589 121.300 0.027 0.000 3.075 58 W HA 0.610 5.273 4.660 0.005 0.000 0.334 58 W C -1.533 174.979 176.519 -0.012 0.000 1.243 58 W CA -1.157 56.207 57.345 0.032 0.000 1.170 58 W CB 1.272 30.801 29.460 0.116 0.000 1.452 58 W HN 0.264 nan 8.180 nan 0.000 0.572 59 K N 2.194 122.661 120.400 0.113 0.000 2.324 59 K HA 0.700 5.023 4.320 0.005 0.000 0.253 59 K C -1.734 174.870 176.600 0.007 0.000 0.932 59 K CA -0.719 55.544 56.287 -0.041 0.000 0.799 59 K CB 1.526 33.988 32.500 -0.064 0.000 1.154 59 K HN 0.783 nan 8.250 nan 0.000 0.425 60 L N 4.194 125.376 121.223 -0.069 0.000 2.409 60 L HA 0.300 4.643 4.340 0.005 0.000 0.272 60 L C 0.646 177.452 176.870 -0.107 0.000 0.980 60 L CA -0.946 53.813 54.840 -0.136 0.000 0.826 60 L CB 1.836 43.760 42.059 -0.225 0.000 1.268 60 L HN 0.744 nan 8.230 nan 0.000 0.407 61 N N 0.670 119.316 118.700 -0.089 0.000 2.223 61 N HA -0.152 4.591 4.740 0.005 0.000 0.185 61 N C 1.704 177.209 175.510 -0.009 0.000 1.016 61 N CA 1.588 54.614 53.050 -0.039 0.000 0.863 61 N CB 0.025 38.503 38.487 -0.016 0.000 0.983 61 N HN 0.691 nan 8.380 nan 0.000 0.429 62 S N 0.327 116.009 115.700 -0.031 0.000 2.442 62 S HA -0.015 4.458 4.470 0.005 0.000 0.236 62 S C 1.678 176.320 174.600 0.069 0.000 1.007 62 S CA 0.585 58.797 58.200 0.020 0.000 0.965 62 S CB -0.322 62.884 63.200 0.009 0.000 0.773 62 S HN 0.254 nan 8.310 nan 0.000 0.504 63 L N 0.397 121.657 121.223 0.062 0.000 2.700 63 L HA 0.387 4.730 4.340 0.005 0.000 0.234 63 L C 0.361 177.388 176.870 0.263 0.000 1.156 63 L CA -0.165 54.775 54.840 0.166 0.000 0.946 63 L CB -0.261 41.861 42.059 0.106 0.000 1.216 63 L HN 0.241 nan 8.230 nan 0.000 0.493 64 M N 0.312 120.012 119.600 0.166 0.000 2.249 64 M HA 0.302 4.785 4.480 0.005 0.000 0.351 64 M C -0.730 175.759 176.300 0.316 0.000 1.180 64 M CA -0.099 55.270 55.300 0.115 0.000 1.127 64 M CB 0.964 33.574 32.600 0.017 0.000 1.546 64 M HN 0.142 nan 8.290 nan 0.000 0.461 65 W N 1.190 122.559 121.300 0.115 0.000 3.074 65 W HA 0.530 5.192 4.660 0.005 0.000 0.332 65 W C -1.937 174.711 176.519 0.215 0.000 1.253 65 W CA -0.956 56.489 57.345 0.166 0.000 1.180 65 W CB 0.569 30.092 29.460 0.104 0.000 1.445 65 W HN 0.408 nan 8.180 nan 0.000 0.573 66 D N 2.255 122.914 120.400 0.432 0.000 2.359 66 D HA 0.354 4.997 4.640 0.005 0.000 0.230 66 D C -1.557 174.971 176.300 0.380 0.000 1.118 66 D CA -2.498 51.649 54.000 0.245 0.000 0.844 66 D CB 2.047 42.952 40.800 0.175 0.000 1.059 66 D HN 0.052 nan 8.370 nan 0.000 0.493 67 P HA -0.117 nan 4.420 nan 0.000 0.217 67 P C 0.638 178.050 177.300 0.187 0.000 1.148 67 P CA 1.196 64.442 63.100 0.244 0.000 0.828 67 P CB 0.178 31.846 31.700 -0.054 0.000 0.783 68 N N -0.703 118.051 118.700 0.089 0.000 2.364 68 N HA -0.141 4.602 4.740 0.005 0.000 0.183 68 N C 1.474 176.990 175.510 0.010 0.000 1.022 68 N CA 0.589 53.663 53.050 0.040 0.000 0.883 68 N CB -0.235 38.260 38.487 0.013 0.000 0.965 68 N HN 0.339 nan 8.380 nan 0.000 0.438 69 E N -0.495 119.712 120.200 0.011 0.000 2.385 69 E HA -0.015 4.338 4.350 0.005 0.000 0.194 69 E C -0.386 175.925 176.600 -0.482 0.000 1.013 69 E CA 0.497 56.761 56.400 -0.227 0.000 0.866 69 E CB 0.388 29.928 29.700 -0.265 0.000 0.832 69 E HN 0.408 nan 8.360 nan 0.000 0.500 70 Y N -0.224 120.131 120.300 0.092 0.000 2.470 70 Y HA 0.310 4.863 4.550 0.005 0.000 0.352 70 Y C 0.656 176.579 175.900 0.039 0.000 0.967 70 Y CA -0.546 57.574 58.100 0.032 0.000 1.121 70 Y CB 1.213 39.648 38.460 -0.042 0.000 1.149 70 Y HN -0.011 nan 8.280 nan 0.000 0.641 71 G N 1.776 110.636 108.800 0.100 0.000 2.390 71 G HA2 -0.394 3.569 3.960 0.005 0.000 0.299 71 G HA3 -0.394 3.569 3.960 0.005 0.000 0.299 71 G C 0.514 175.468 174.900 0.091 0.000 1.002 71 G CA 0.835 45.978 45.100 0.072 0.000 0.979 71 G HN 0.862 nan 8.290 nan 0.000 0.513 72 N N -2.086 116.679 118.700 0.108 0.000 2.714 72 N HA -0.187 4.556 4.740 0.005 0.000 0.250 72 N C 0.483 176.075 175.510 0.138 0.000 1.117 72 N CA 1.081 54.187 53.050 0.093 0.000 0.719 72 N CB -0.640 37.874 38.487 0.046 0.000 1.081 72 N HN 0.666 nan 8.380 nan 0.000 0.557 73 I N 1.274 121.987 120.570 0.239 0.000 2.452 73 I HA -0.028 4.145 4.170 0.005 0.000 0.287 73 I C 1.919 178.328 176.117 0.486 0.000 1.079 73 I CA 0.370 61.856 61.300 0.311 0.000 1.387 73 I CB 1.014 39.161 38.000 0.244 0.000 1.404 73 I HN 0.155 nan 8.210 nan 0.000 0.522 74 T N 0.597 115.352 114.554 0.335 0.000 3.037 74 T HA 0.190 4.543 4.350 0.005 0.000 0.252 74 T C 0.006 174.958 174.700 0.419 0.000 1.073 74 T CA 0.118 62.356 62.100 0.231 0.000 1.091 74 T CB -0.155 68.762 68.868 0.082 0.000 0.935 74 T HN 0.732 nan 8.240 nan 0.000 0.488 75 D N 0.178 120.889 120.400 0.518 0.000 2.692 75 D HA 0.549 5.192 4.640 0.005 0.000 0.290 75 D C -1.027 175.542 176.300 0.448 0.000 1.281 75 D CA -1.148 53.124 54.000 0.455 0.000 0.804 75 D CB 0.714 41.610 40.800 0.161 0.000 1.331 75 D HN 0.303 nan 8.370 nan 0.000 0.432 76 F N -2.900 117.159 119.950 0.183 0.000 2.713 76 F HA 0.765 5.295 4.527 0.005 0.000 0.311 76 F C -1.470 174.349 175.800 0.033 0.000 1.141 76 F CA -1.316 56.717 58.000 0.055 0.000 0.939 76 F CB 1.361 40.334 39.000 -0.044 0.000 1.325 76 F HN 0.258 nan 8.300 nan 0.000 0.453 77 R N 0.960 121.585 120.500 0.208 0.000 2.346 77 R HA 0.733 5.076 4.340 0.005 0.000 0.311 77 R C -0.771 175.655 176.300 0.211 0.000 0.983 77 R CA -0.476 55.686 56.100 0.104 0.000 0.880 77 R CB 1.778 32.126 30.300 0.080 0.000 1.100 77 R HN 0.897 nan 8.270 nan 0.000 0.453 78 T N 0.347 114.974 114.554 0.121 0.000 2.883 78 T HA 0.293 4.646 4.350 0.005 0.000 0.301 78 T C -0.792 173.943 174.700 0.058 0.000 1.158 78 T CA -0.565 61.624 62.100 0.147 0.000 1.007 78 T CB 1.371 70.406 68.868 0.278 0.000 1.186 78 T HN 0.480 nan 8.240 nan 0.000 0.499 79 S N 1.627 117.353 115.700 0.043 0.000 2.552 79 S HA 0.349 4.822 4.470 0.005 0.000 0.289 79 S C 1.533 176.116 174.600 -0.028 0.000 1.304 79 S CA 0.191 58.399 58.200 0.013 0.000 1.063 79 S CB 0.242 63.447 63.200 0.007 0.000 0.848 79 S HN 0.872 nan 8.310 nan 0.000 0.499 80 A N 4.372 127.137 122.820 -0.092 0.000 2.168 80 A HA 0.244 4.567 4.320 0.005 0.000 0.215 80 A C 2.120 179.621 177.584 -0.138 0.000 1.152 80 A CA 1.244 53.136 52.037 -0.242 0.000 0.716 80 A CB -0.795 17.851 19.000 -0.589 0.000 0.794 80 A HN 1.133 nan 8.150 nan 0.000 0.465 81 A N -0.283 122.501 122.820 -0.059 0.000 2.119 81 A HA 0.010 4.333 4.320 0.005 0.000 0.216 81 A C 1.402 178.997 177.584 0.018 0.000 1.152 81 A CA 1.306 53.330 52.037 -0.022 0.000 0.708 81 A CB -0.206 18.790 19.000 -0.007 0.000 0.805 81 A HN 0.374 nan 8.150 nan 0.000 0.460 82 D N -0.220 120.196 120.400 0.027 0.000 2.323 82 D HA 0.126 4.769 4.640 0.005 0.000 0.209 82 D C 0.780 177.155 176.300 0.125 0.000 0.973 82 D CA 0.722 54.762 54.000 0.067 0.000 0.874 82 D CB 0.031 40.861 40.800 0.050 0.000 0.930 82 D HN 0.712 nan 8.370 nan 0.000 0.521 83 I N -4.592 116.046 120.570 0.113 0.000 3.002 83 I HA 0.502 4.675 4.170 0.005 0.000 0.310 83 I C -0.683 175.565 176.117 0.218 0.000 1.087 83 I CA -1.562 59.855 61.300 0.195 0.000 1.017 83 I CB 1.704 39.817 38.000 0.188 0.000 1.226 83 I HN -0.233 nan 8.210 nan 0.000 0.443 84 W N 3.805 125.206 121.300 0.170 0.000 2.216 84 W HA 0.547 5.210 4.660 0.006 0.000 0.326 84 W C -0.425 176.140 176.519 0.077 0.000 1.319 84 W CA 0.546 57.982 57.345 0.151 0.000 1.213 84 W CB 0.943 30.581 29.460 0.297 0.000 1.171 84 W HN 0.769 nan 8.180 nan 0.000 0.557 85 T N 4.917 118.849 114.554 -1.037 0.000 2.893 85 T HA 0.542 4.895 4.350 0.005 0.000 0.293 85 T C -2.629 170.945 174.700 -1.877 0.000 1.027 85 T CA -2.160 59.214 62.100 -1.211 0.000 0.988 85 T CB 1.696 70.221 68.868 -0.572 0.000 1.043 85 T HN 0.321 nan 8.240 nan 0.000 0.461 86 P HA 0.229 nan 4.420 nan 0.000 0.275 86 P C -0.315 176.755 177.300 -0.383 0.000 1.228 86 P CA -0.227 62.321 63.100 -0.920 0.000 0.786 86 P CB 0.557 31.962 31.700 -0.493 0.000 0.927 87 D N 2.305 122.652 120.400 -0.089 0.000 3.085 87 D HA 0.053 4.696 4.640 0.005 0.000 0.243 87 D C 0.207 176.608 176.300 0.169 0.000 1.232 87 D CA -0.268 53.773 54.000 0.069 0.000 0.913 87 D CB -0.565 40.350 40.800 0.192 0.000 1.108 87 D HN 0.088 nan 8.370 nan 0.000 0.468 88 I N 1.394 122.039 120.570 0.125 0.000 2.587 88 I HA 0.086 4.258 4.170 0.005 0.000 0.284 88 I C 0.569 176.847 176.117 0.268 0.000 1.134 88 I CA 0.237 61.661 61.300 0.208 0.000 1.410 88 I CB 0.001 38.097 38.000 0.160 0.000 1.392 88 I HN 0.006 nan 8.210 nan 0.000 0.545 89 T N 4.957 119.714 114.554 0.339 0.000 2.893 89 T HA 0.633 4.986 4.350 0.005 0.000 0.291 89 T C 0.025 174.874 174.700 0.249 0.000 1.028 89 T CA -0.647 61.637 62.100 0.307 0.000 0.995 89 T CB 2.078 71.129 68.868 0.305 0.000 1.051 89 T HN 0.672 nan 8.240 nan 0.000 0.470 90 A N 1.593 124.456 122.820 0.072 0.000 2.409 90 A HA 0.438 4.761 4.320 0.005 0.000 0.267 90 A C 0.328 177.925 177.584 0.021 0.000 1.127 90 A CA -0.253 51.571 52.037 -0.355 0.000 0.795 90 A CB -0.152 18.600 19.000 -0.413 0.000 1.061 90 A HN 0.889 nan 8.150 nan 0.000 0.502 91 Y N 1.720 121.930 120.300 -0.151 0.000 2.516 91 Y HA -0.023 4.529 4.550 0.004 0.000 0.291 91 Y C 1.776 177.692 175.900 0.028 0.000 1.131 91 Y CA 1.006 59.134 58.100 0.046 0.000 1.281 91 Y CB -0.109 38.387 38.460 0.060 0.000 1.013 91 Y HN 0.726 nan 8.280 nan 0.000 0.554 92 S N -1.343 114.419 115.700 0.103 0.000 2.740 92 S HA 0.247 4.720 4.470 0.005 0.000 0.244 92 S C 0.153 174.818 174.600 0.108 0.000 1.101 92 S CA -0.567 57.696 58.200 0.104 0.000 1.123 92 S CB -0.427 62.848 63.200 0.125 0.000 1.012 92 S HN 0.143 nan 8.310 nan 0.000 0.491 93 S N 1.214 116.952 115.700 0.064 0.000 2.603 93 S HA 0.439 4.912 4.470 0.005 0.000 0.268 93 S C 0.991 175.628 174.600 0.062 0.000 1.317 93 S CA 0.236 58.487 58.200 0.086 0.000 1.012 93 S CB 0.984 64.212 63.200 0.047 0.000 0.926 93 S HN 0.624 nan 8.310 nan 0.000 0.539 94 T N -1.821 112.770 114.554 0.062 0.000 3.003 94 T HA 0.382 4.734 4.350 0.005 0.000 0.261 94 T C 0.367 175.077 174.700 0.017 0.000 1.003 94 T CA -0.516 61.601 62.100 0.029 0.000 0.917 94 T CB -0.003 68.876 68.868 0.018 0.000 1.084 94 T HN 0.517 nan 8.240 nan 0.000 0.522 95 R N 1.482 121.997 120.500 0.025 0.000 2.740 95 R HA 0.541 4.884 4.340 0.005 0.000 0.273 95 R C -3.271 173.035 176.300 0.011 0.000 0.998 95 R CA -2.150 53.959 56.100 0.015 0.000 0.900 95 R CB 0.741 31.054 30.300 0.022 0.000 1.223 95 R HN 0.074 nan 8.270 nan 0.000 0.466 96 P HA 0.073 nan 4.420 nan 0.000 0.267 96 P C -0.072 177.235 177.300 0.011 0.000 1.209 96 P CA -0.329 62.766 63.100 -0.009 0.000 0.763 96 P CB 0.384 32.073 31.700 -0.018 0.000 0.816 97 V N 4.443 124.372 119.914 0.026 0.000 2.644 97 V HA -0.109 4.014 4.120 0.005 0.000 0.305 97 V C 0.917 177.019 176.094 0.014 0.000 1.053 97 V CA 0.620 62.946 62.300 0.043 0.000 1.186 97 V CB -0.350 31.522 31.823 0.081 0.000 0.895 97 V HN 0.530 nan 8.190 nan 0.000 0.490 98 Q N 3.267 123.065 119.800 -0.002 0.000 2.274 98 Q HA 0.414 4.757 4.340 0.005 0.000 0.256 98 Q C -0.765 175.209 176.000 -0.044 0.000 0.927 98 Q CA -0.514 55.277 55.803 -0.020 0.000 0.939 98 Q CB 1.837 30.562 28.738 -0.022 0.000 1.201 98 Q HN 0.634 nan 8.270 nan 0.000 0.426 99 V N 5.228 125.122 119.914 -0.033 0.000 2.432 99 V HA 0.086 4.209 4.120 0.005 0.000 0.271 99 V C 0.827 176.890 176.094 -0.051 0.000 1.046 99 V CA 0.037 62.310 62.300 -0.045 0.000 0.945 99 V CB 0.822 32.639 31.823 -0.010 0.000 0.992 99 V HN 0.793 nan 8.190 nan 0.000 0.471 100 L N 3.472 124.648 121.223 -0.078 0.000 2.590 100 L HA 0.223 4.566 4.340 0.005 0.000 0.227 100 L C 1.001 177.833 176.870 -0.062 0.000 1.099 100 L CA 0.260 55.056 54.840 -0.073 0.000 0.872 100 L CB 0.271 42.273 42.059 -0.095 0.000 1.088 100 L HN 0.763 nan 8.230 nan 0.000 0.479 101 S N -1.091 114.572 115.700 -0.062 0.000 2.638 101 S HA 0.698 5.171 4.470 0.005 0.000 0.302 101 S C -2.693 171.901 174.600 -0.011 0.000 1.096 101 S CA -1.408 56.763 58.200 -0.047 0.000 0.953 101 S CB 1.544 64.698 63.200 -0.075 0.000 1.107 101 S HN -0.206 nan 8.310 nan 0.000 0.503 102 P HA 0.172 nan 4.420 nan 0.000 0.267 102 P C -0.754 176.610 177.300 0.106 0.000 1.200 102 P CA -0.194 62.932 63.100 0.044 0.000 0.772 102 P CB 0.221 31.943 31.700 0.037 0.000 0.855 103 Q N 2.422 122.305 119.800 0.139 0.000 2.844 103 Q HA 0.300 4.643 4.340 0.005 0.000 0.235 103 Q C -0.267 175.855 176.000 0.205 0.000 1.336 103 Q CA 0.270 56.231 55.803 0.263 0.000 1.026 103 Q CB -0.259 28.585 28.738 0.177 0.000 1.513 103 Q HN 0.479 nan 8.270 nan 0.000 0.577 104 I N 0.453 121.182 120.570 0.265 0.000 2.498 104 I HA 0.581 4.754 4.170 0.005 0.000 0.290 104 I C -0.331 175.925 176.117 0.232 0.000 1.032 104 I CA -0.928 60.465 61.300 0.155 0.000 1.073 104 I CB 2.060 40.119 38.000 0.097 0.000 1.251 104 I HN 0.242 nan 8.210 nan 0.000 0.426 105 A N 5.433 128.305 122.820 0.086 0.000 2.322 105 A HA 0.885 5.208 4.320 0.005 0.000 0.327 105 A C -0.866 176.689 177.584 -0.049 0.000 1.134 105 A CA -0.601 51.471 52.037 0.058 0.000 0.831 105 A CB 1.559 20.492 19.000 -0.111 0.000 1.288 105 A HN 0.418 nan 8.150 nan 0.000 0.472 106 V N 1.385 121.235 119.914 -0.107 0.000 2.384 106 V HA 0.430 4.553 4.120 0.005 0.000 0.287 106 V C -0.452 175.469 176.094 -0.289 0.000 1.020 106 V CA -0.406 61.792 62.300 -0.170 0.000 0.850 106 V CB 1.178 32.939 31.823 -0.103 0.000 0.987 106 V HN 0.607 nan 8.190 nan 0.000 0.436 107 V N 4.163 123.813 119.914 -0.440 0.000 2.483 107 V HA 0.569 4.692 4.120 0.005 0.000 0.295 107 V C 0.314 176.256 176.094 -0.254 0.000 1.035 107 V CA -0.265 61.764 62.300 -0.453 0.000 0.896 107 V CB 2.061 33.480 31.823 -0.674 0.000 0.986 107 V HN 0.919 nan 8.190 nan 0.000 0.447 108 T N 2.784 117.216 114.554 -0.203 0.000 2.918 108 T HA 0.315 4.668 4.350 0.005 0.000 0.286 108 T C 1.180 175.501 174.700 -0.633 0.000 1.026 108 T CA -0.280 61.674 62.100 -0.244 0.000 1.031 108 T CB 1.053 69.760 68.868 -0.269 0.000 1.046 108 T HN 0.916 nan 8.240 nan 0.000 0.479 109 H N 1.686 120.087 119.070 -1.116 0.000 2.489 109 H HA -0.115 4.444 4.556 0.005 0.000 0.295 109 H C 1.042 175.877 175.328 -0.822 0.000 1.082 109 H CA 1.713 56.674 56.048 -1.813 0.000 1.295 109 H CB -0.209 28.633 29.762 -1.532 0.000 1.380 109 H HN 0.652 nan 8.280 nan 0.000 0.548 110 D N -0.140 119.658 120.400 -1.003 0.000 2.349 110 D HA 0.062 4.705 4.640 0.005 0.000 0.224 110 D C 1.582 177.677 176.300 -0.341 0.000 1.029 110 D CA 0.791 54.441 54.000 -0.583 0.000 0.879 110 D CB -0.484 39.992 40.800 -0.540 0.000 0.906 110 D HN 0.604 nan 8.370 nan 0.000 0.528 111 G N 0.435 109.042 108.800 -0.321 0.000 2.175 111 G HA2 -0.279 3.683 3.960 0.005 0.000 0.244 111 G HA3 -0.279 3.683 3.960 0.005 0.000 0.244 111 G C 0.340 175.112 174.900 -0.214 0.000 0.982 111 G CA 0.351 45.344 45.100 -0.178 0.000 0.641 111 G HN 0.765 nan 8.290 nan 0.000 0.527 112 S N -0.614 114.921 115.700 -0.275 0.000 2.580 112 S HA 0.725 5.198 4.470 0.005 0.000 0.274 112 S C -0.022 174.339 174.600 -0.398 0.000 1.329 112 S CA -0.069 57.947 58.200 -0.306 0.000 1.036 112 S CB 2.625 65.669 63.200 -0.260 0.000 0.919 112 S HN 1.191 nan 8.310 nan 0.000 0.515 113 V N 3.475 123.028 119.914 -0.603 0.000 2.709 113 V HA 0.557 4.680 4.120 0.005 0.000 0.308 113 V C -0.388 175.265 176.094 -0.734 0.000 1.062 113 V CA -0.707 61.121 62.300 -0.786 0.000 0.901 113 V CB 1.745 32.818 31.823 -1.250 0.000 1.003 113 V HN 1.029 nan 8.190 nan 0.000 0.425 114 M N 5.361 124.695 119.600 -0.443 0.000 2.259 114 M HA 0.669 5.151 4.480 0.005 0.000 0.304 114 M C -2.398 173.865 176.300 -0.061 0.000 1.019 114 M CA -0.566 54.593 55.300 -0.234 0.000 0.922 114 M CB 1.820 34.329 32.600 -0.151 0.000 1.600 114 M HN 0.718 nan 8.290 nan 0.000 0.433 115 F N 6.868 126.735 119.950 -0.139 0.000 2.562 115 F HA 0.576 5.106 4.527 0.005 0.000 0.319 115 F C -1.789 174.010 175.800 -0.002 0.000 1.154 115 F CA -0.924 57.062 58.000 -0.025 0.000 0.931 115 F CB 1.185 40.258 39.000 0.122 0.000 1.198 115 F HN 0.485 nan 8.300 nan 0.000 0.444 116 I N 8.487 128.846 120.570 -0.351 0.000 2.621 116 I HA 0.279 4.452 4.170 0.005 0.000 0.276 116 I C -2.375 173.449 176.117 -0.489 0.000 1.118 116 I CA -1.633 59.448 61.300 -0.364 0.000 1.159 116 I CB 0.874 38.767 38.000 -0.179 0.000 1.357 116 I HN 0.330 nan 8.210 nan 0.000 0.513 117 P HA 0.268 nan 4.420 nan 0.000 0.282 117 P C -0.394 176.736 177.300 -0.284 0.000 1.262 117 P CA -0.191 62.612 63.100 -0.493 0.000 0.773 117 P CB 1.539 32.930 31.700 -0.516 0.000 0.879 118 A N 4.448 127.138 122.820 -0.217 0.000 2.320 118 A HA 0.414 4.737 4.320 0.005 0.000 0.287 118 A C 0.087 177.522 177.584 -0.247 0.000 1.181 118 A CA -0.240 51.671 52.037 -0.209 0.000 0.831 118 A CB 0.151 19.061 19.000 -0.151 0.000 1.102 118 A HN 0.596 nan 8.150 nan 0.000 0.513 119 Q N 1.128 120.682 119.800 -0.410 0.000 2.451 119 Q HA 0.565 4.908 4.340 0.005 0.000 0.281 119 Q C -0.706 175.016 176.000 -0.462 0.000 1.099 119 Q CA -0.883 54.677 55.803 -0.404 0.000 0.806 119 Q CB 2.556 31.062 28.738 -0.387 0.000 1.419 119 Q HN 0.733 nan 8.270 nan 0.000 0.427 120 R N 1.608 121.976 120.500 -0.221 0.000 2.343 120 R HA 0.489 4.832 4.340 0.005 0.000 0.320 120 R C -1.691 174.614 176.300 0.008 0.000 0.956 120 R CA -0.607 55.431 56.100 -0.103 0.000 0.836 120 R CB 0.800 31.071 30.300 -0.048 0.000 1.151 120 R HN 0.596 nan 8.270 nan 0.000 0.450 121 L N 2.605 123.911 121.223 0.139 0.000 2.329 121 L HA 0.421 4.764 4.340 0.005 0.000 0.279 121 L C -0.908 176.125 176.870 0.271 0.000 1.014 121 L CA 0.049 55.044 54.840 0.258 0.000 0.814 121 L CB 2.183 44.521 42.059 0.466 0.000 1.257 121 L HN 0.485 nan 8.230 nan 0.000 0.424 122 S N 4.814 120.642 115.700 0.213 0.000 2.520 122 S HA 0.684 5.157 4.470 0.005 0.000 0.324 122 S C -0.815 173.913 174.600 0.213 0.000 1.069 122 S CA -0.516 57.780 58.200 0.161 0.000 1.121 122 S CB -0.198 63.047 63.200 0.075 0.000 0.971 122 S HN 0.470 nan 8.310 nan 0.000 0.463 123 F N 2.186 122.147 119.950 0.017 0.000 2.640 123 F HA 0.705 5.237 4.527 0.008 0.000 0.324 123 F C -0.599 175.202 175.800 0.002 0.000 1.077 123 F CA -1.659 56.340 58.000 -0.001 0.000 0.965 123 F CB 0.855 39.842 39.000 -0.022 0.000 1.351 123 F HN 0.260 nan 8.300 nan 0.000 0.487 124 M N 2.846 122.448 119.600 0.004 0.000 2.307 124 M HA 0.344 4.827 4.480 0.005 0.000 0.346 124 M C -0.764 175.421 176.300 -0.191 0.000 1.552 124 M CA 0.214 55.467 55.300 -0.078 0.000 1.116 124 M CB 0.265 32.890 32.600 0.042 0.000 1.889 124 M HN 0.743 nan 8.290 nan 0.000 0.460 125 c N 3.943 122.382 118.600 -0.267 0.000 3.050 125 c HA 0.252 4.825 4.570 0.005 0.000 0.416 125 c C -1.257 172.752 174.090 -0.134 0.000 0.994 125 c CA -1.035 55.161 56.329 -0.223 0.000 1.222 125 c CB 1.192 43.410 42.510 -0.486 0.000 1.612 125 c HN 0.883 nan 8.230 nan 0.000 0.550 126 D N 6.925 127.284 120.400 -0.068 0.000 2.336 126 D HA 0.351 4.994 4.640 0.005 0.000 0.249 126 D C -1.190 175.072 176.300 -0.062 0.000 1.213 126 D CA -1.702 52.264 54.000 -0.056 0.000 0.870 126 D CB 1.547 42.324 40.800 -0.038 0.000 1.076 126 D HN 0.547 nan 8.370 nan 0.000 0.483 127 P HA 0.030 nan 4.420 nan 0.000 0.249 127 P C -0.016 177.230 177.300 -0.089 0.000 1.229 127 P CA -0.176 62.879 63.100 -0.076 0.000 0.788 127 P CB -0.069 31.614 31.700 -0.029 0.000 1.072 128 T N 1.178 115.693 114.554 -0.065 0.000 2.778 128 T HA 0.265 4.618 4.350 0.005 0.000 0.282 128 T C 1.467 176.121 174.700 -0.076 0.000 0.983 128 T CA 1.727 63.795 62.100 -0.053 0.000 1.193 128 T CB -0.476 68.369 68.868 -0.039 0.000 0.938 128 T HN 0.408 nan 8.240 nan 0.000 0.523 129 G N 2.373 111.134 108.800 -0.065 0.000 2.179 129 G HA2 -0.268 3.695 3.960 0.005 0.000 0.220 129 G HA3 -0.268 3.695 3.960 0.005 0.000 0.220 129 G C 1.040 175.879 174.900 -0.101 0.000 0.990 129 G CA 0.133 45.188 45.100 -0.075 0.000 0.646 129 G HN 0.696 nan 8.290 nan 0.000 0.517 130 V N 1.863 121.710 119.914 -0.112 0.000 2.407 130 V HA -0.092 4.031 4.120 0.005 0.000 0.248 130 V C 2.438 178.539 176.094 0.011 0.000 1.055 130 V CA 3.067 65.300 62.300 -0.113 0.000 1.049 130 V CB -0.183 31.610 31.823 -0.050 0.000 0.662 130 V HN 0.668 nan 8.190 nan 0.000 0.455 131 D N -0.048 120.368 120.400 0.027 0.000 2.355 131 D HA -0.021 4.622 4.640 0.005 0.000 0.218 131 D C 1.222 177.530 176.300 0.013 0.000 1.004 131 D CA 0.786 54.810 54.000 0.039 0.000 0.880 131 D CB -0.179 40.644 40.800 0.038 0.000 0.911 131 D HN 0.621 nan 8.370 nan 0.000 0.528 132 S N -0.119 115.576 115.700 -0.009 0.000 2.645 132 S HA 0.136 4.609 4.470 0.005 0.000 0.266 132 S C 1.097 175.690 174.600 -0.013 0.000 1.258 132 S CA -0.515 57.676 58.200 -0.014 0.000 0.990 132 S CB 2.387 65.571 63.200 -0.027 0.000 0.967 132 S HN -0.125 nan 8.310 nan 0.000 0.556 133 E N 0.671 120.864 120.200 -0.011 0.000 2.077 133 E HA -0.105 4.248 4.350 0.005 0.000 0.193 133 E C 1.660 178.251 176.600 -0.015 0.000 0.989 133 E CA 1.687 58.083 56.400 -0.008 0.000 0.800 133 E CB -0.328 29.368 29.700 -0.007 0.000 0.746 133 E HN 0.793 nan 8.360 nan 0.000 0.452 134 E N -0.464 119.721 120.200 -0.025 0.000 2.208 134 E HA 0.155 4.508 4.350 0.005 0.000 0.193 134 E C 1.029 177.595 176.600 -0.056 0.000 0.988 134 E CA 0.710 57.090 56.400 -0.034 0.000 0.828 134 E CB -0.277 29.402 29.700 -0.036 0.000 0.763 134 E HN 0.348 nan 8.360 nan 0.000 0.478 135 G N -0.315 108.441 108.800 -0.073 0.000 2.645 135 G HA2 -0.251 3.712 3.960 0.005 0.000 0.239 135 G HA3 -0.251 3.712 3.960 0.005 0.000 0.239 135 G C -0.608 174.166 174.900 -0.210 0.000 1.331 135 G CA -0.308 44.709 45.100 -0.139 0.000 0.890 135 G HN 0.450 nan 8.290 nan 0.000 0.572 136 V N -0.330 119.346 119.914 -0.396 0.000 2.823 136 V HA 0.840 4.963 4.120 0.005 0.000 0.312 136 V C 0.172 176.034 176.094 -0.386 0.000 1.072 136 V CA 0.357 62.417 62.300 -0.400 0.000 0.937 136 V CB 2.242 33.777 31.823 -0.480 0.000 1.013 136 V HN 1.411 nan 8.190 nan 0.000 0.430 137 T N 4.833 119.283 114.554 -0.173 0.000 2.797 137 T HA 0.595 4.948 4.350 0.005 0.000 0.279 137 T C -0.803 173.923 174.700 0.043 0.000 0.991 137 T CA -0.242 61.836 62.100 -0.037 0.000 0.979 137 T CB 0.919 69.778 68.868 -0.015 0.000 0.943 137 T HN 0.810 nan 8.240 nan 0.000 0.444 138 c N 2.540 121.247 118.600 0.177 0.000 2.797 138 c HA 0.946 5.519 4.570 0.005 0.000 0.306 138 c C -0.035 174.196 174.090 0.235 0.000 1.207 138 c CA -0.565 55.916 56.329 0.252 0.000 1.507 138 c CB 1.105 43.853 42.510 0.397 0.000 2.028 138 c HN 1.073 nan 8.230 nan 0.000 0.475 139 A N 1.503 124.447 122.820 0.207 0.000 2.454 139 A HA 0.918 5.241 4.320 0.005 0.000 0.302 139 A C -1.396 176.178 177.584 -0.016 0.000 1.079 139 A CA -0.512 51.558 52.037 0.054 0.000 0.731 139 A CB 1.665 20.679 19.000 0.023 0.000 1.299 139 A HN 1.322 nan 8.150 nan 0.000 0.413 140 V N 1.646 121.404 119.914 -0.260 0.000 2.711 140 V HA 0.509 4.632 4.120 0.005 0.000 0.304 140 V C -1.045 174.781 176.094 -0.446 0.000 1.097 140 V CA -0.699 61.337 62.300 -0.440 0.000 0.906 140 V CB 1.870 33.142 31.823 -0.920 0.000 1.015 140 V HN 0.915 nan 8.190 nan 0.000 0.427 141 K N 5.774 125.938 120.400 -0.393 0.000 2.172 141 K HA 0.592 4.915 4.320 0.005 0.000 0.276 141 K C -1.463 174.719 176.600 -0.697 0.000 1.013 141 K CA -0.042 56.016 56.287 -0.380 0.000 0.913 141 K CB 1.270 33.629 32.500 -0.234 0.000 1.055 141 K HN 0.552 nan 8.250 nan 0.000 0.461 142 F N 0.768 120.511 119.950 -0.346 0.000 2.493 142 F HA 0.588 5.118 4.527 0.004 0.000 0.329 142 F C 0.709 176.348 175.800 -0.268 0.000 1.126 142 F CA -0.407 57.450 58.000 -0.240 0.000 0.937 142 F CB 2.357 41.389 39.000 0.054 0.000 1.146 142 F HN 0.634 nan 8.300 nan 0.000 0.442 143 G N 0.420 109.162 108.800 -0.095 0.000 2.550 143 G HA2 0.394 4.357 3.960 0.005 0.000 0.293 143 G HA3 0.394 4.357 3.960 0.005 0.000 0.293 143 G C -1.575 173.538 174.900 0.356 0.000 1.402 143 G CA -0.914 44.238 45.100 0.086 0.000 0.784 143 G HN 0.575 nan 8.290 nan 0.000 0.482 144 S N -0.478 115.452 115.700 0.383 0.000 2.549 144 S HA 0.126 4.599 4.470 0.005 0.000 0.283 144 S C 0.958 175.887 174.600 0.548 0.000 1.320 144 S CA -0.091 58.373 58.200 0.440 0.000 1.058 144 S CB 0.325 63.769 63.200 0.407 0.000 0.882 144 S HN 0.592 nan 8.310 nan 0.000 0.498 145 W N 4.381 125.840 121.300 0.266 0.000 2.453 145 W HA -0.016 4.648 4.660 0.005 0.000 0.289 145 W C 1.396 177.967 176.519 0.086 0.000 1.215 145 W CA 1.443 58.850 57.345 0.104 0.000 1.297 145 W CB 0.016 29.502 29.460 0.042 0.000 1.113 145 W HN 0.742 nan 8.180 nan 0.000 0.551 146 V N -3.172 116.863 119.914 0.201 0.000 3.635 146 V HA 0.222 4.345 4.120 0.005 0.000 0.266 146 V C -0.272 175.831 176.094 0.014 0.000 1.316 146 V CA -0.001 62.310 62.300 0.018 0.000 1.060 146 V CB -0.886 30.866 31.823 -0.119 0.000 0.820 146 V HN -0.035 nan 8.190 nan 0.000 0.447 147 Y N 2.939 123.352 120.300 0.189 0.000 2.326 147 Y HA 0.666 5.219 4.550 0.005 0.000 0.337 147 Y C 1.193 176.876 175.900 -0.361 0.000 1.023 147 Y CA 0.097 58.195 58.100 -0.005 0.000 1.143 147 Y CB 1.383 39.879 38.460 0.060 0.000 1.183 147 Y HN 0.312 nan 8.280 nan 0.000 0.485 148 S N 1.134 116.504 115.700 -0.549 0.000 2.640 148 S HA 0.269 4.742 4.470 0.005 0.000 0.262 148 S C 1.609 175.949 174.600 -0.432 0.000 1.232 148 S CA -0.246 57.364 58.200 -0.982 0.000 0.988 148 S CB 0.792 63.544 63.200 -0.747 0.000 1.034 148 S HN 0.898 nan 8.310 nan 0.000 0.569 149 G N -0.287 108.210 108.800 -0.504 0.000 2.448 149 G HA2 -0.075 3.888 3.960 0.005 0.000 0.219 149 G HA3 -0.075 3.888 3.960 0.005 0.000 0.219 149 G C 0.789 175.498 174.900 -0.320 0.000 1.127 149 G CA 0.455 45.318 45.100 -0.395 0.000 0.766 149 G HN 0.618 nan 8.290 nan 0.000 0.552 150 F N 0.756 120.661 119.950 -0.074 0.000 2.407 150 F HA 0.179 4.709 4.527 0.005 0.000 0.299 150 F C 2.449 178.233 175.800 -0.027 0.000 1.097 150 F CA 0.965 58.941 58.000 -0.040 0.000 1.422 150 F CB 0.018 38.996 39.000 -0.035 0.000 1.067 150 F HN 0.206 nan 8.300 nan 0.000 0.539 151 E N -0.423 119.842 120.200 0.107 0.000 2.207 151 E HA 0.285 4.638 4.350 0.005 0.000 0.197 151 E C 0.175 176.764 176.600 -0.018 0.000 0.914 151 E CA 0.372 56.821 56.400 0.081 0.000 0.914 151 E CB 0.603 30.445 29.700 0.237 0.000 0.893 151 E HN 0.110 nan 8.360 nan 0.000 0.479 152 I N 1.663 122.227 120.570 -0.010 0.000 2.410 152 I HA 0.254 4.427 4.170 0.005 0.000 0.286 152 I C -1.014 175.098 176.117 -0.008 0.000 1.009 152 I CA -0.848 60.442 61.300 -0.016 0.000 1.111 152 I CB 1.664 39.673 38.000 0.016 0.000 1.262 152 I HN -0.025 nan 8.210 nan 0.000 0.443 153 D N 6.627 127.027 120.400 0.000 0.000 2.217 153 D HA 0.643 5.286 4.640 0.005 0.000 0.248 153 D C -0.980 175.339 176.300 0.031 0.000 1.008 153 D CA -0.115 53.886 54.000 0.003 0.000 0.914 153 D CB 1.533 42.333 40.800 0.001 0.000 1.182 153 D HN 0.272 nan 8.370 nan 0.000 0.451 154 L N 1.919 123.163 121.223 0.035 0.000 2.342 154 L HA 0.581 4.924 4.340 0.005 0.000 0.271 154 L C 0.001 176.894 176.870 0.039 0.000 1.008 154 L CA -0.876 53.993 54.840 0.048 0.000 0.818 154 L CB 1.948 44.045 42.059 0.063 0.000 1.296 154 L HN 0.262 nan 8.230 nan 0.000 0.427 155 K N 0.724 121.148 120.400 0.039 0.000 2.502 155 K HA 0.661 4.984 4.320 0.005 0.000 0.257 155 K C -1.341 175.273 176.600 0.025 0.000 0.938 155 K CA -0.454 55.851 56.287 0.030 0.000 0.819 155 K CB 2.483 34.999 32.500 0.027 0.000 1.333 155 K HN 0.729 nan 8.250 nan 0.000 0.434 156 T N -0.939 113.628 114.554 0.022 0.000 2.887 156 T HA 0.319 4.672 4.350 0.005 0.000 0.288 156 T C 0.081 174.786 174.700 0.010 0.000 1.021 156 T CA -0.791 61.319 62.100 0.016 0.000 1.000 156 T CB 1.510 70.398 68.868 0.033 0.000 1.034 156 T HN 0.462 nan 8.240 nan 0.000 0.467 157 D N 0.635 121.036 120.400 0.002 0.000 2.249 157 D HA 0.112 4.755 4.640 0.005 0.000 0.205 157 D C 0.725 177.028 176.300 0.005 0.000 0.962 157 D CA 1.037 55.036 54.000 -0.000 0.000 0.860 157 D CB 0.564 41.359 40.800 -0.008 0.000 0.955 157 D HN 0.685 nan 8.370 nan 0.000 0.505 158 T N -0.758 113.802 114.554 0.010 0.000 2.889 158 T HA 0.158 4.511 4.350 0.005 0.000 0.315 158 T C -0.655 174.060 174.700 0.024 0.000 1.291 158 T CA -0.670 61.439 62.100 0.015 0.000 1.028 158 T CB 1.783 70.659 68.868 0.013 0.000 1.235 158 T HN -0.397 nan 8.240 nan 0.000 0.491 159 D N 1.274 121.688 120.400 0.022 0.000 2.317 159 D HA 0.073 4.716 4.640 0.005 0.000 0.211 159 D C 0.499 176.815 176.300 0.027 0.000 0.966 159 D CA 0.814 54.830 54.000 0.026 0.000 0.876 159 D CB 0.318 41.129 40.800 0.019 0.000 0.927 159 D HN 0.380 nan 8.370 nan 0.000 0.519 160 Q N 0.838 120.652 119.800 0.024 0.000 2.295 160 Q HA 0.197 4.540 4.340 0.005 0.000 0.259 160 Q C -0.170 175.851 176.000 0.034 0.000 0.976 160 Q CA -0.291 55.525 55.803 0.022 0.000 0.923 160 Q CB 1.733 30.481 28.738 0.017 0.000 1.185 160 Q HN -0.040 nan 8.270 nan 0.000 0.410 161 V N 2.687 122.623 119.914 0.036 0.000 2.637 161 V HA -0.062 4.061 4.120 0.005 0.000 0.296 161 V C 0.483 176.609 176.094 0.054 0.000 1.046 161 V CA -0.320 62.015 62.300 0.058 0.000 1.066 161 V CB 0.888 32.732 31.823 0.035 0.000 0.968 161 V HN 0.636 nan 8.190 nan 0.000 0.483 162 D N 3.952 124.393 120.400 0.068 0.000 2.358 162 D HA 0.150 4.793 4.640 0.005 0.000 0.258 162 D C 0.456 176.809 176.300 0.087 0.000 1.223 162 D CA 0.313 54.351 54.000 0.063 0.000 0.886 162 D CB 0.697 41.529 40.800 0.053 0.000 1.120 162 D HN 0.457 nan 8.370 nan 0.000 0.482 163 L N 2.818 124.087 121.223 0.077 0.000 2.808 163 L HA 0.054 4.397 4.340 0.005 0.000 0.246 163 L C 1.953 178.900 176.870 0.128 0.000 1.153 163 L CA -0.042 54.862 54.840 0.106 0.000 0.956 163 L CB 0.084 42.164 42.059 0.036 0.000 1.270 163 L HN 0.380 nan 8.230 nan 0.000 0.528 164 S N -1.856 113.900 115.700 0.094 0.000 2.507 164 S HA -0.053 4.420 4.470 0.005 0.000 0.235 164 S C 1.466 176.123 174.600 0.095 0.000 0.988 164 S CA 0.867 59.115 58.200 0.081 0.000 0.944 164 S CB -0.026 63.206 63.200 0.054 0.000 0.762 164 S HN 0.286 nan 8.310 nan 0.000 0.526 165 S N -0.301 115.469 115.700 0.117 0.000 2.629 165 S HA 0.307 4.780 4.470 0.005 0.000 0.236 165 S C -0.240 174.442 174.600 0.137 0.000 1.010 165 S CA -0.723 57.539 58.200 0.104 0.000 0.981 165 S CB -0.183 63.059 63.200 0.071 0.000 0.919 165 S HN 0.632 nan 8.310 nan 0.000 0.514 166 Y N 2.933 123.282 120.300 0.081 0.000 2.632 166 Y HA 0.115 4.668 4.550 0.004 0.000 0.329 166 Y C 0.095 176.079 175.900 0.140 0.000 1.174 166 Y CA -0.782 57.381 58.100 0.104 0.000 1.469 166 Y CB 0.061 38.569 38.460 0.080 0.000 1.242 166 Y HN 0.279 nan 8.280 nan 0.000 0.540 167 Y N 6.795 126.792 120.300 -0.504 0.000 2.770 167 Y HA 0.162 4.714 4.550 0.003 0.000 0.342 167 Y C 0.994 176.811 175.900 -0.138 0.000 1.221 167 Y CA -0.304 57.617 58.100 -0.297 0.000 1.560 167 Y CB 0.316 38.580 38.460 -0.326 0.000 1.213 167 Y HN 0.815 nan 8.280 nan 0.000 0.525 168 A N 3.599 126.266 122.820 -0.254 0.000 1.908 168 A HA -0.156 4.167 4.320 0.005 0.000 0.218 168 A C 2.014 179.336 177.584 -0.436 0.000 1.181 168 A CA 1.922 53.834 52.037 -0.209 0.000 0.627 168 A CB -0.661 18.269 19.000 -0.117 0.000 0.818 168 A HN 0.675 nan 8.150 nan 0.000 0.445 169 S N 0.187 115.292 115.700 -0.993 0.000 2.743 169 S HA 0.180 4.652 4.470 0.005 0.000 0.230 169 S C 0.764 174.951 174.600 -0.688 0.000 0.950 169 S CA 0.316 58.055 58.200 -0.770 0.000 0.976 169 S CB -0.481 62.386 63.200 -0.555 0.000 0.779 169 S HN 0.587 nan 8.310 nan 0.000 0.487 170 S N 1.517 116.869 115.700 -0.580 0.000 2.576 170 S HA 0.096 4.569 4.470 0.005 0.000 0.272 170 S C 1.419 175.976 174.600 -0.073 0.000 1.352 170 S CA -0.265 57.893 58.200 -0.070 0.000 1.021 170 S CB 0.458 63.685 63.200 0.046 0.000 0.887 170 S HN 0.203 nan 8.310 nan 0.000 0.542 171 K N 1.505 121.836 120.400 -0.116 0.000 2.283 171 K HA -0.021 4.302 4.320 0.005 0.000 0.202 171 K C -0.396 175.818 176.600 -0.642 0.000 1.048 171 K CA 1.083 57.115 56.287 -0.425 0.000 0.948 171 K CB -0.198 31.930 32.500 -0.621 0.000 0.742 171 K HN 0.659 nan 8.250 nan 0.000 0.458 172 Y N 1.301 121.702 120.300 0.168 0.000 2.393 172 Y HA 0.191 4.742 4.550 0.002 0.000 0.341 172 Y C 0.189 176.237 175.900 0.247 0.000 0.988 172 Y CA -1.482 56.752 58.100 0.225 0.000 1.078 172 Y CB 1.225 39.841 38.460 0.261 0.000 1.203 172 Y HN -0.017 nan 8.280 nan 0.000 0.453 173 E N 2.698 123.074 120.200 0.292 0.000 2.242 173 E HA 0.508 4.861 4.350 0.005 0.000 0.275 173 E C -1.013 175.636 176.600 0.083 0.000 1.002 173 E CA -0.799 55.694 56.400 0.155 0.000 0.841 173 E CB 1.583 31.339 29.700 0.093 0.000 1.109 173 E HN 0.357 nan 8.360 nan 0.000 0.394 174 I N 3.749 124.235 120.570 -0.140 0.000 2.342 174 I HA 0.052 4.225 4.170 0.005 0.000 0.291 174 I C 1.000 177.088 176.117 -0.048 0.000 1.010 174 I CA -0.357 60.857 61.300 -0.144 0.000 1.308 174 I CB 0.795 38.563 38.000 -0.387 0.000 1.400 174 I HN 0.778 nan 8.210 nan 0.000 0.488 175 L N 4.213 125.444 121.223 0.015 0.000 2.298 175 L HA 0.085 4.428 4.340 0.005 0.000 0.209 175 L C 0.726 177.595 176.870 -0.003 0.000 1.084 175 L CA 0.539 55.383 54.840 0.008 0.000 0.816 175 L CB -0.016 42.053 42.059 0.016 0.000 0.967 175 L HN 0.802 nan 8.230 nan 0.000 0.460 176 S N -0.816 114.886 115.700 0.003 0.000 2.543 176 S HA 0.766 5.238 4.470 0.005 0.000 0.274 176 S C -1.195 173.404 174.600 -0.001 0.000 1.149 176 S CA -0.320 57.878 58.200 -0.002 0.000 0.866 176 S CB 2.283 65.486 63.200 0.004 0.000 1.111 176 S HN 0.080 nan 8.310 nan 0.000 0.457 177 A N 1.824 124.638 122.820 -0.011 0.000 2.442 177 A HA 0.778 5.101 4.320 0.005 0.000 0.284 177 A C -0.482 177.095 177.584 -0.013 0.000 1.058 177 A CA -0.555 51.472 52.037 -0.017 0.000 0.738 177 A CB 1.538 20.519 19.000 -0.032 0.000 1.242 177 A HN 0.866 nan 8.150 nan 0.000 0.421 178 T N 2.308 116.850 114.554 -0.020 0.000 2.887 178 T HA 0.616 4.969 4.350 0.005 0.000 0.288 178 T C -0.729 173.956 174.700 -0.024 0.000 1.021 178 T CA -0.423 61.671 62.100 -0.011 0.000 1.000 178 T CB 1.494 70.360 68.868 -0.005 0.000 1.034 178 T HN 0.740 nan 8.240 nan 0.000 0.467 179 Q N 0.740 120.546 119.800 0.009 0.000 2.397 179 Q HA 0.583 4.926 4.340 0.005 0.000 0.260 179 Q C -1.096 174.932 176.000 0.047 0.000 1.002 179 Q CA -0.988 54.837 55.803 0.037 0.000 0.716 179 Q CB 0.822 29.644 28.738 0.140 0.000 1.258 179 Q HN 0.624 nan 8.270 nan 0.000 0.477 180 T N -0.287 114.287 114.554 0.033 0.000 2.824 180 T HA 0.463 4.815 4.350 0.005 0.000 0.282 180 T C -0.302 174.422 174.700 0.039 0.000 0.993 180 T CA -0.952 61.168 62.100 0.033 0.000 0.967 180 T CB 2.013 70.893 68.868 0.020 0.000 0.960 180 T HN 0.634 nan 8.240 nan 0.000 0.441 181 R N 2.319 122.843 120.500 0.041 0.000 2.489 181 R HA 0.263 4.606 4.340 0.005 0.000 0.287 181 R C -0.302 176.019 176.300 0.033 0.000 1.053 181 R CA 0.077 56.201 56.100 0.041 0.000 1.036 181 R CB 0.326 30.647 30.300 0.035 0.000 0.966 181 R HN 0.875 nan 8.270 nan 0.000 0.432 182 Q N 1.834 121.657 119.800 0.038 0.000 2.418 182 Q HA 0.457 4.799 4.340 0.005 0.000 0.282 182 Q C -1.572 174.453 176.000 0.042 0.000 1.044 182 Q CA -1.071 54.753 55.803 0.035 0.000 0.813 182 Q CB 2.243 31.002 28.738 0.036 0.000 1.428 182 Q HN 0.374 nan 8.270 nan 0.000 0.402 183 V N 1.361 121.291 119.914 0.027 0.000 2.409 183 V HA 0.490 4.613 4.120 0.005 0.000 0.291 183 V C -1.300 174.796 176.094 0.003 0.000 1.020 183 V CA -0.015 62.292 62.300 0.011 0.000 0.848 183 V CB 1.538 33.343 31.823 -0.030 0.000 0.990 183 V HN 0.759 nan 8.190 nan 0.000 0.430 184 Q N 4.019 123.820 119.800 0.001 0.000 2.416 184 Q HA 0.583 4.926 4.340 0.005 0.000 0.279 184 Q C -1.436 174.429 176.000 -0.225 0.000 1.101 184 Q CA -0.639 55.105 55.803 -0.097 0.000 0.830 184 Q CB 2.666 31.299 28.738 -0.175 0.000 1.402 184 Q HN 0.952 nan 8.270 nan 0.000 0.445 185 H N -0.653 118.256 119.070 -0.268 0.000 2.573 185 H HA 0.570 5.129 4.556 0.005 0.000 0.351 185 H C -1.102 173.921 175.328 -0.509 0.000 1.163 185 H CA -0.172 55.765 56.048 -0.185 0.000 1.205 185 H CB 1.180 30.893 29.762 -0.082 0.000 1.605 185 H HN 0.386 nan 8.280 nan 0.000 0.525 186 Y N -0.624 119.709 120.300 0.055 0.000 2.576 186 Y HA 0.170 4.723 4.550 0.004 0.000 0.346 186 Y C 1.312 177.184 175.900 -0.047 0.000 1.018 186 Y CA -0.787 57.270 58.100 -0.072 0.000 1.050 186 Y CB 2.033 40.332 38.460 -0.268 0.000 1.280 186 Y HN 0.635 nan 8.280 nan 0.000 0.474 187 S N -0.175 115.571 115.700 0.077 0.000 2.383 187 S HA -0.254 4.219 4.470 0.005 0.000 0.229 187 S C 2.030 176.639 174.600 0.015 0.000 1.030 187 S CA 1.761 59.978 58.200 0.029 0.000 1.002 187 S CB -0.659 62.549 63.200 0.013 0.000 0.829 187 S HN 0.916 nan 8.310 nan 0.000 0.467 188 C N 1.141 120.431 119.300 -0.016 0.000 2.432 188 C HA 0.100 4.563 4.460 0.005 0.000 0.277 188 C C 1.297 176.279 174.990 -0.014 0.000 1.249 188 C CA -1.087 57.900 59.018 -0.051 0.000 1.725 188 C CB -1.635 26.015 27.740 -0.151 0.000 2.028 188 C HN 0.533 nan 8.230 nan 0.000 0.477 189 C N 1.012 120.324 119.300 0.021 0.000 2.634 189 C HA 0.586 5.049 4.460 0.005 0.000 0.313 189 C C -0.967 174.128 174.990 0.176 0.000 1.198 189 C CA -0.620 58.455 59.018 0.094 0.000 1.605 189 C CB 1.388 29.190 27.740 0.104 0.000 2.196 189 C HN 0.426 nan 8.230 nan 0.000 0.486 190 P HA 0.049 nan 4.420 nan 0.000 0.224 190 P C 0.047 177.537 177.300 0.317 0.000 1.159 190 P CA 0.796 64.027 63.100 0.218 0.000 0.824 190 P CB 0.348 32.139 31.700 0.152 0.000 0.833 191 E N 2.227 122.604 120.200 0.296 0.000 2.383 191 E HA 0.182 4.535 4.350 0.005 0.000 0.264 191 E C -2.129 174.500 176.600 0.048 0.000 1.050 191 E CA -1.905 54.649 56.400 0.257 0.000 0.896 191 E CB -0.133 29.716 29.700 0.249 0.000 0.982 191 E HN 0.254 nan 8.360 nan 0.000 0.424 192 P HA 0.066 nan 4.420 nan 0.000 0.287 192 P C -1.367 175.786 177.300 -0.244 0.000 1.281 192 P CA -0.012 62.780 63.100 -0.512 0.000 0.781 192 P CB 0.326 31.679 31.700 -0.578 0.000 0.903 193 Y N 2.992 123.217 120.300 -0.124 0.000 2.320 193 Y HA 0.405 4.958 4.550 0.005 0.000 0.324 193 Y C 1.047 176.982 175.900 0.058 0.000 1.190 193 Y CA -0.445 57.671 58.100 0.026 0.000 1.215 193 Y CB 1.078 39.623 38.460 0.142 0.000 1.221 193 Y HN 0.322 nan 8.280 nan 0.000 0.486 194 I N 1.486 122.151 120.570 0.157 0.000 2.562 194 I HA 0.718 4.891 4.170 0.005 0.000 0.301 194 I C -1.226 174.985 176.117 0.156 0.000 1.003 194 I CA -0.371 60.996 61.300 0.112 0.000 1.127 194 I CB 2.043 40.054 38.000 0.019 0.000 1.304 194 I HN 0.706 nan 8.210 nan 0.000 0.446 195 D N 3.840 124.304 120.400 0.107 0.000 2.570 195 D HA 0.579 5.222 4.640 0.005 0.000 0.244 195 D C -1.639 174.693 176.300 0.052 0.000 1.178 195 D CA -0.774 53.251 54.000 0.042 0.000 0.881 195 D CB 2.011 42.770 40.800 -0.068 0.000 1.453 195 D HN 0.386 nan 8.370 nan 0.000 0.447 196 V N 1.316 121.277 119.914 0.078 0.000 2.357 196 V HA 0.410 4.533 4.120 0.005 0.000 0.284 196 V C -0.525 175.621 176.094 0.088 0.000 1.018 196 V CA -0.792 61.580 62.300 0.120 0.000 0.841 196 V CB 0.915 32.868 31.823 0.216 0.000 0.991 196 V HN 0.625 nan 8.190 nan 0.000 0.437 197 N N 4.319 123.036 118.700 0.028 0.000 2.414 197 N HA 0.314 5.057 4.740 0.005 0.000 0.256 197 N C -0.832 174.638 175.510 -0.066 0.000 1.029 197 N CA -0.382 52.653 53.050 -0.026 0.000 0.948 197 N CB 1.218 39.695 38.487 -0.016 0.000 1.102 197 N HN 0.572 nan 8.380 nan 0.000 0.496 198 L N 5.365 126.500 121.223 -0.148 0.000 2.268 198 L HA 0.456 4.799 4.340 0.005 0.000 0.289 198 L C -1.229 175.538 176.870 -0.171 0.000 1.064 198 L CA -0.375 54.312 54.840 -0.254 0.000 0.824 198 L CB 0.619 42.382 42.059 -0.493 0.000 1.202 198 L HN 0.283 nan 8.230 nan 0.000 0.433 199 V N 6.071 125.927 119.914 -0.097 0.000 2.384 199 V HA 0.559 4.682 4.120 0.005 0.000 0.287 199 V C -0.506 175.584 176.094 -0.006 0.000 1.020 199 V CA -0.607 61.674 62.300 -0.032 0.000 0.850 199 V CB 1.708 33.526 31.823 -0.009 0.000 0.987 199 V HN 0.553 nan 8.190 nan 0.000 0.436 200 V N 5.559 125.506 119.914 0.056 0.000 2.577 200 V HA 0.606 4.729 4.120 0.005 0.000 0.303 200 V C -0.559 175.668 176.094 0.222 0.000 1.042 200 V CA -0.630 61.733 62.300 0.104 0.000 0.872 200 V CB 1.726 33.590 31.823 0.069 0.000 0.998 200 V HN 0.883 nan 8.190 nan 0.000 0.423 201 K N 6.625 127.119 120.400 0.157 0.000 2.240 201 K HA 0.627 4.950 4.320 0.005 0.000 0.271 201 K C -1.333 175.385 176.600 0.197 0.000 1.018 201 K CA -0.442 55.911 56.287 0.111 0.000 0.874 201 K CB 1.125 33.640 32.500 0.026 0.000 1.098 201 K HN 0.750 nan 8.250 nan 0.000 0.458 202 F N 1.646 121.596 119.950 0.000 0.000 2.643 202 F HA 0.633 5.161 4.527 0.003 0.000 0.314 202 F C -1.112 174.722 175.800 0.056 0.000 1.096 202 F CA -1.227 56.786 58.000 0.022 0.000 0.953 202 F CB 1.066 40.087 39.000 0.035 0.000 1.345 202 F HN 0.528 nan 8.300 nan 0.000 0.468 203 R N 0.071 120.717 120.500 0.244 0.000 2.764 203 R HA 0.468 4.810 4.340 0.005 0.000 0.270 203 R C -1.593 174.923 176.300 0.360 0.000 1.014 203 R CA -0.942 55.262 56.100 0.174 0.000 0.904 203 R CB 1.697 32.033 30.300 0.060 0.000 1.236 203 R HN 0.786 nan 8.270 nan 0.000 0.466 204 E N 1.787 122.164 120.200 0.295 0.000 2.415 204 E HA 0.008 4.361 4.350 0.005 0.000 0.263 204 E C -0.476 176.161 176.600 0.062 0.000 0.995 204 E CA 0.054 56.558 56.400 0.174 0.000 0.915 204 E CB 0.909 30.675 29.700 0.110 0.000 0.951 204 E HN 0.210 nan 8.360 nan 0.000 0.449 205 R N 3.422 123.915 120.500 -0.012 0.000 2.340 205 R HA 0.105 4.448 4.340 0.005 0.000 0.300 205 R C -0.068 176.215 176.300 -0.028 0.000 1.069 205 R CA -0.357 55.737 56.100 -0.010 0.000 0.984 205 R CB 0.568 30.852 30.300 -0.027 0.000 1.003 205 R HN 0.421 nan 8.270 nan 0.000 0.459 206 R N 2.311 122.804 120.500 -0.012 0.000 2.389 206 R HA 0.118 4.461 4.340 0.005 0.000 0.295 206 R C 0.016 176.303 176.300 -0.023 0.000 1.075 206 R CA -0.140 55.951 56.100 -0.015 0.000 1.005 206 R CB 1.112 31.408 30.300 -0.006 0.000 0.987 206 R HN 0.672 nan 8.270 nan 0.000 0.452 207 A N 2.097 124.902 122.820 -0.026 0.000 2.547 207 A HA 0.401 4.724 4.320 0.005 0.000 0.233 207 A C 0.585 178.156 177.584 -0.021 0.000 1.067 207 A CA 0.860 52.881 52.037 -0.027 0.000 0.763 207 A CB 0.240 19.227 19.000 -0.022 0.000 1.007 207 A HN 0.857 nan 8.150 nan 0.000 0.506 208 G N 0.000 108.787 108.800 -0.022 0.000 5.446 208 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 208 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925