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_E 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 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 A N 1.538 124.340 122.820 -0.030 0.000 1.873 2 A HA -0.263 4.060 4.320 0.005 0.000 0.218 2 A C 1.711 179.280 177.584 -0.026 0.000 1.193 2 A CA 2.127 54.147 52.037 -0.027 0.000 0.629 2 A CB -0.751 18.239 19.000 -0.016 0.000 0.826 2 A HN 0.396 nan 8.150 nan 0.000 0.447 3 N N -0.313 118.379 118.700 -0.012 0.000 2.069 3 N HA -0.153 4.590 4.740 0.005 0.000 0.191 3 N C 1.651 177.133 175.510 -0.047 0.000 1.031 3 N CA 1.652 54.712 53.050 0.017 0.000 0.852 3 N CB -0.603 37.907 38.487 0.039 0.000 1.018 3 N HN 0.410 nan 8.380 nan 0.000 0.423 4 L N 1.096 122.252 121.223 -0.112 0.000 2.046 4 L HA 0.008 4.350 4.340 0.005 0.000 0.208 4 L C 2.321 179.011 176.870 -0.299 0.000 1.077 4 L CA 1.338 56.028 54.840 -0.250 0.000 0.747 4 L CB -0.683 41.259 42.059 -0.195 0.000 0.896 4 L HN 0.090 nan 8.230 nan 0.000 0.432 5 M N -0.994 118.495 119.600 -0.185 0.000 2.082 5 M HA -0.275 4.208 4.480 0.005 0.000 0.258 5 M C 2.499 178.705 176.300 -0.156 0.000 1.069 5 M CA 1.987 57.189 55.300 -0.162 0.000 1.102 5 M CB -0.246 32.295 32.600 -0.098 0.000 1.336 5 M HN 0.211 nan 8.290 nan 0.000 0.404 6 R N -0.020 120.420 120.500 -0.100 0.000 2.073 6 R HA -0.191 4.151 4.340 0.005 0.000 0.234 6 R C 2.099 178.333 176.300 -0.110 0.000 1.134 6 R CA 1.624 57.707 56.100 -0.028 0.000 0.952 6 R CB -0.483 29.863 30.300 0.078 0.000 0.850 6 R HN 0.308 nan 8.270 nan 0.000 0.433 7 L N 1.590 122.617 121.223 -0.326 0.000 1.989 7 L HA -0.197 4.145 4.340 0.005 0.000 0.211 7 L C 1.810 178.281 176.870 -0.665 0.000 1.071 7 L CA 1.955 56.286 54.840 -0.848 0.000 0.749 7 L CB -0.385 40.967 42.059 -1.179 0.000 0.890 7 L HN 0.073 nan 8.230 nan 0.000 0.431 8 K N -0.971 119.056 120.400 -0.620 0.000 2.097 8 K HA -0.162 4.161 4.320 0.005 0.000 0.206 8 K C 2.353 178.828 176.600 -0.207 0.000 1.049 8 K CA 1.473 57.463 56.287 -0.496 0.000 0.933 8 K CB -0.359 31.840 32.500 -0.501 0.000 0.717 8 K HN 0.472 nan 8.250 nan 0.000 0.442 9 S N 1.356 116.968 115.700 -0.146 0.000 2.356 9 S HA -0.168 4.305 4.470 0.005 0.000 0.223 9 S C 1.444 176.087 174.600 0.072 0.000 1.032 9 S CA 1.675 59.876 58.200 0.002 0.000 1.005 9 S CB -0.220 62.977 63.200 -0.005 0.000 0.867 9 S HN 0.183 nan 8.310 nan 0.000 0.449 10 D N 1.157 121.552 120.400 -0.007 0.000 2.178 10 D HA 0.004 4.647 4.640 0.005 0.000 0.202 10 D C 1.905 178.214 176.300 0.015 0.000 0.974 10 D CA 0.719 54.735 54.000 0.027 0.000 0.841 10 D CB -0.375 40.469 40.800 0.073 0.000 0.953 10 D HN 0.386 nan 8.370 nan 0.000 0.478 11 L N -0.401 120.798 121.223 -0.039 0.000 2.156 11 L HA -0.091 4.251 4.340 0.005 0.000 0.208 11 L C 2.150 179.090 176.870 0.116 0.000 1.095 11 L CA 0.544 55.399 54.840 0.025 0.000 0.770 11 L CB -0.195 41.864 42.059 -0.000 0.000 0.914 11 L HN -0.004 nan 8.230 nan 0.000 0.439 12 F N 0.635 120.573 119.950 -0.020 0.000 2.187 12 F HA -0.070 4.460 4.527 0.005 0.000 0.295 12 F C 2.233 178.045 175.800 0.020 0.000 1.091 12 F CA 1.256 59.261 58.000 0.009 0.000 1.308 12 F CB -0.149 38.846 39.000 -0.009 0.000 1.030 12 F HN 0.040 nan 8.300 nan 0.000 0.487 13 N N 1.250 119.878 118.700 -0.121 0.000 2.300 13 N HA -0.106 4.637 4.740 0.005 0.000 0.179 13 N C 1.954 177.390 175.510 -0.124 0.000 1.016 13 N CA 1.225 54.151 53.050 -0.207 0.000 0.876 13 N CB -0.543 37.933 38.487 -0.018 0.000 0.979 13 N HN 0.488 nan 8.380 nan 0.000 0.432 14 R N 1.008 121.484 120.500 -0.041 0.000 2.139 14 R HA -0.050 4.293 4.340 0.005 0.000 0.243 14 R C 0.088 176.375 176.300 -0.022 0.000 1.145 14 R CA 1.171 57.267 56.100 -0.006 0.000 0.976 14 R CB -0.305 30.018 30.300 0.038 0.000 0.866 14 R HN 0.204 nan 8.270 nan 0.000 0.449 15 S N -0.424 115.247 115.700 -0.048 0.000 2.537 15 S HA 0.546 5.019 4.470 0.005 0.000 0.271 15 S C -2.978 171.574 174.600 -0.079 0.000 1.148 15 S CA -1.736 56.442 58.200 -0.037 0.000 0.868 15 S CB 2.405 65.616 63.200 0.018 0.000 1.115 15 S HN -0.042 nan 8.310 nan 0.000 0.461 16 P HA 0.300 nan 4.420 nan 0.000 0.271 16 P C -0.175 177.135 177.300 0.015 0.000 1.244 16 P CA -0.698 62.361 63.100 -0.069 0.000 0.793 16 P CB 0.184 31.861 31.700 -0.038 0.000 0.984 17 M N 1.544 121.177 119.600 0.055 0.000 2.255 17 M HA -0.046 4.437 4.480 0.005 0.000 0.356 17 M C -0.569 175.831 176.300 0.167 0.000 1.338 17 M CA 0.136 55.526 55.300 0.150 0.000 0.962 17 M CB -0.793 31.907 32.600 0.165 0.000 1.877 17 M HN 0.255 nan 8.290 nan 0.000 0.463 18 Y N 8.992 129.344 120.300 0.086 0.000 2.721 18 Y HA 0.183 4.736 4.550 0.004 0.000 0.329 18 Y C -1.535 174.372 175.900 0.012 0.000 1.211 18 Y CA -1.281 56.832 58.100 0.022 0.000 1.512 18 Y CB 0.251 38.717 38.460 0.010 0.000 1.249 18 Y HN 0.636 nan 8.280 nan 0.000 0.549 19 P HA 0.218 nan 4.420 nan 0.000 0.255 19 P C 0.193 177.212 177.300 -0.468 0.000 1.301 19 P CA 1.014 63.920 63.100 -0.324 0.000 0.817 19 P CB -0.140 31.430 31.700 -0.216 0.000 1.259 20 G N 1.346 109.430 108.800 -1.194 0.000 2.712 20 G HA2 -0.104 3.858 3.960 0.005 0.000 0.683 20 G HA3 -0.104 3.858 3.960 0.005 0.000 0.683 20 G C -3.125 171.189 174.900 -0.976 0.000 1.320 20 G CA -0.788 43.633 45.100 -1.132 0.000 0.847 20 G HN 0.092 nan 8.290 nan 0.000 0.553 21 P HA 0.490 nan 4.420 nan 0.000 0.274 21 P C 0.268 177.480 177.300 -0.147 0.000 1.256 21 P CA 0.613 63.487 63.100 -0.377 0.000 0.795 21 P CB 1.181 32.651 31.700 -0.383 0.000 1.038 22 T N -2.929 111.586 114.554 -0.066 0.000 2.838 22 T HA 0.400 4.753 4.350 0.005 0.000 0.292 22 T C 0.952 175.669 174.700 0.028 0.000 1.113 22 T CA -0.773 61.332 62.100 0.008 0.000 1.008 22 T CB 1.268 70.124 68.868 -0.020 0.000 1.259 22 T HN 0.011 nan 8.240 nan 0.000 0.520 23 K N 0.508 120.932 120.400 0.041 0.000 2.103 23 K HA -0.054 4.269 4.320 0.005 0.000 0.207 23 K C 1.663 178.271 176.600 0.014 0.000 1.048 23 K CA 1.769 58.079 56.287 0.038 0.000 0.930 23 K CB -0.250 32.241 32.500 -0.015 0.000 0.716 23 K HN 0.555 nan 8.250 nan 0.000 0.444 24 D N 0.005 120.405 120.400 -0.001 0.000 2.234 24 D HA -0.091 4.552 4.640 0.005 0.000 0.205 24 D C -0.041 176.260 176.300 0.001 0.000 0.962 24 D CA 0.988 54.985 54.000 -0.005 0.000 0.855 24 D CB 0.087 40.880 40.800 -0.011 0.000 0.951 24 D HN 0.183 nan 8.370 nan 0.000 0.500 25 D N 0.578 120.977 120.400 -0.001 0.000 2.502 25 D HA 0.159 4.802 4.640 0.005 0.000 0.301 25 D C -2.583 173.712 176.300 -0.007 0.000 1.202 25 D CA -2.026 51.975 54.000 0.002 0.000 0.878 25 D CB 1.266 42.070 40.800 0.006 0.000 1.062 25 D HN -0.092 nan 8.370 nan 0.000 0.499 26 P HA 0.318 nan 4.420 nan 0.000 0.276 26 P C -0.915 176.376 177.300 -0.016 0.000 1.261 26 P CA -0.773 62.325 63.100 -0.003 0.000 0.800 26 P CB 1.563 33.282 31.700 0.032 0.000 1.066 27 L N 0.057 121.261 121.223 -0.031 0.000 2.401 27 L HA 0.524 4.867 4.340 0.005 0.000 0.266 27 L C -0.743 176.141 176.870 0.023 0.000 0.991 27 L CA -0.041 54.792 54.840 -0.011 0.000 0.818 27 L CB 2.250 44.263 42.059 -0.077 0.000 1.321 27 L HN 0.259 nan 8.230 nan 0.000 0.413 28 T N 3.396 117.987 114.554 0.063 0.000 2.791 28 T HA 0.557 4.910 4.350 0.005 0.000 0.288 28 T C -0.764 174.013 174.700 0.128 0.000 0.999 28 T CA -0.349 61.793 62.100 0.071 0.000 0.952 28 T CB 1.218 70.117 68.868 0.052 0.000 0.938 28 T HN 0.293 nan 8.240 nan 0.000 0.444 29 V N 4.037 124.024 119.914 0.122 0.000 2.394 29 V HA 0.387 4.510 4.120 0.005 0.000 0.282 29 V C 0.550 176.712 176.094 0.113 0.000 1.031 29 V CA -0.694 61.707 62.300 0.168 0.000 0.881 29 V CB 1.510 33.405 31.823 0.120 0.000 0.982 29 V HN 0.900 nan 8.190 nan 0.000 0.451 30 T N 7.025 121.650 114.554 0.119 0.000 2.744 30 T HA 0.594 4.947 4.350 0.005 0.000 0.291 30 T C -0.210 174.499 174.700 0.016 0.000 0.957 30 T CA -0.153 61.979 62.100 0.053 0.000 1.002 30 T CB 0.405 69.294 68.868 0.037 0.000 0.919 30 T HN 0.339 nan 8.240 nan 0.000 0.468 31 L N 2.545 123.746 121.223 -0.037 0.000 2.331 31 L HA 0.856 5.199 4.340 0.005 0.000 0.275 31 L C 0.694 177.440 176.870 -0.207 0.000 1.022 31 L CA -0.725 54.016 54.840 -0.165 0.000 0.812 31 L CB 1.750 43.700 42.059 -0.181 0.000 1.257 31 L HN 0.767 nan 8.230 nan 0.000 0.435 32 G N 1.208 109.769 108.800 -0.397 0.000 2.733 32 G HA2 0.673 4.636 3.960 0.005 0.000 0.297 32 G HA3 0.673 4.636 3.960 0.005 0.000 0.297 32 G C -1.849 172.714 174.900 -0.561 0.000 1.422 32 G CA -0.317 44.601 45.100 -0.302 0.000 0.942 32 G HN 0.216 nan 8.290 nan 0.000 0.510 33 F N 0.340 120.227 119.950 -0.105 0.000 2.520 33 F HA 0.601 5.131 4.527 0.005 0.000 0.322 33 F C 0.373 176.149 175.800 -0.040 0.000 1.103 33 F CA -0.634 57.297 58.000 -0.114 0.000 0.926 33 F CB 3.165 42.032 39.000 -0.222 0.000 1.154 33 F HN 0.256 nan 8.300 nan 0.000 0.453 34 T N 4.568 119.237 114.554 0.192 0.000 2.912 34 T HA 0.310 4.663 4.350 0.005 0.000 0.326 34 T C -0.858 173.975 174.700 0.220 0.000 1.080 34 T CA -0.371 61.821 62.100 0.153 0.000 1.000 34 T CB 0.455 69.373 68.868 0.083 0.000 1.008 34 T HN 0.332 nan 8.240 nan 0.000 0.473 35 L N 3.904 125.263 121.223 0.225 0.000 2.325 35 L HA 0.344 4.686 4.340 0.005 0.000 0.284 35 L C 1.298 178.366 176.870 0.331 0.000 1.089 35 L CA 0.440 55.449 54.840 0.282 0.000 0.836 35 L CB 0.838 43.034 42.059 0.228 0.000 1.184 35 L HN 0.641 nan 8.230 nan 0.000 0.444 36 Q N 1.988 121.916 119.800 0.213 0.000 2.259 36 Q HA 0.095 4.438 4.340 0.005 0.000 0.201 36 Q C -0.481 175.392 176.000 -0.211 0.000 0.938 36 Q CA 0.579 56.411 55.803 0.049 0.000 0.872 36 Q CB 0.604 29.343 28.738 0.003 0.000 0.971 36 Q HN 0.787 nan 8.270 nan 0.000 0.494 37 D N -1.225 119.122 120.400 -0.089 0.000 2.769 37 D HA 0.259 4.901 4.640 0.005 0.000 0.219 37 D C -1.563 174.803 176.300 0.110 0.000 1.245 37 D CA -0.461 53.424 54.000 -0.192 0.000 0.801 37 D CB 1.439 42.165 40.800 -0.123 0.000 1.598 37 D HN 0.081 nan 8.370 nan 0.000 0.485 38 I N 3.815 124.510 120.570 0.209 0.000 2.310 38 I HA 0.166 4.339 4.170 0.005 0.000 0.287 38 I C 1.379 177.619 176.117 0.204 0.000 1.073 38 I CA -0.577 60.799 61.300 0.126 0.000 1.216 38 I CB 1.333 39.266 38.000 -0.113 0.000 1.415 38 I HN 0.254 nan 8.210 nan 0.000 0.480 39 V N 4.898 124.889 119.914 0.128 0.000 2.255 39 V HA -0.075 4.048 4.120 0.005 0.000 0.243 39 V C 0.929 177.144 176.094 0.201 0.000 1.038 39 V CA 1.435 63.819 62.300 0.140 0.000 1.008 39 V CB -0.299 31.566 31.823 0.070 0.000 0.645 39 V HN 0.668 nan 8.190 nan 0.000 0.449 40 K N -0.742 119.734 120.400 0.126 0.000 2.469 40 K HA 0.632 4.955 4.320 0.005 0.000 0.254 40 K C -1.943 174.658 176.600 0.002 0.000 0.939 40 K CA -0.463 55.897 56.287 0.121 0.000 0.812 40 K CB 2.646 35.189 32.500 0.072 0.000 1.301 40 K HN -0.035 nan 8.250 nan 0.000 0.433 41 V N 2.738 122.666 119.914 0.022 0.000 2.531 41 V HA 0.282 4.405 4.120 0.005 0.000 0.301 41 V C -1.375 174.729 176.094 0.016 0.000 1.034 41 V CA -0.662 61.610 62.300 -0.047 0.000 0.865 41 V CB 1.758 33.508 31.823 -0.123 0.000 0.995 41 V HN 0.787 nan 8.190 nan 0.000 0.424 42 D N 2.723 123.111 120.400 -0.019 0.000 2.462 42 D HA 0.272 4.915 4.640 0.005 0.000 0.245 42 D C 0.960 177.250 176.300 -0.016 0.000 1.122 42 D CA -0.083 53.914 54.000 -0.006 0.000 0.864 42 D CB 2.100 42.893 40.800 -0.013 0.000 1.098 42 D HN 0.506 nan 8.370 nan 0.000 0.541 43 S N 1.387 117.087 115.700 -0.000 0.000 2.527 43 S HA -0.097 4.376 4.470 0.005 0.000 0.222 43 S C 1.634 176.230 174.600 -0.007 0.000 0.985 43 S CA 0.712 58.909 58.200 -0.006 0.000 0.921 43 S CB -0.115 63.089 63.200 0.007 0.000 0.772 43 S HN 0.330 nan 8.310 nan 0.000 0.529 44 S N 1.446 117.144 115.700 -0.004 0.000 2.496 44 S HA 0.001 4.474 4.470 0.005 0.000 0.224 44 S C 1.648 176.242 174.600 -0.010 0.000 0.996 44 S CA 0.815 59.013 58.200 -0.004 0.000 0.927 44 S CB -0.562 62.638 63.200 0.001 0.000 0.774 44 S HN 0.750 nan 8.310 nan 0.000 0.524 45 T N -2.641 111.903 114.554 -0.017 0.000 2.986 45 T HA 0.278 4.631 4.350 0.005 0.000 0.264 45 T C -0.003 174.676 174.700 -0.035 0.000 0.964 45 T CA -0.081 62.006 62.100 -0.022 0.000 0.895 45 T CB -0.389 68.467 68.868 -0.020 0.000 1.163 45 T HN 0.207 nan 8.240 nan 0.000 0.517 46 N N 2.113 120.786 118.700 -0.046 0.000 2.699 46 N HA -0.114 4.628 4.740 0.005 0.000 0.257 46 N C -1.052 174.391 175.510 -0.113 0.000 1.077 46 N CA 0.789 53.797 53.050 -0.070 0.000 0.702 46 N CB -1.353 37.100 38.487 -0.056 0.000 0.886 46 N HN 0.773 nan 8.380 nan 0.000 0.549 47 E N -0.621 119.502 120.200 -0.127 0.000 2.266 47 E HA 0.704 5.057 4.350 0.005 0.000 0.268 47 E C -0.659 175.808 176.600 -0.221 0.000 0.879 47 E CA -0.900 55.391 56.400 -0.181 0.000 0.762 47 E CB 2.451 32.092 29.700 -0.098 0.000 1.199 47 E HN -0.007 nan 8.360 nan 0.000 0.422 48 V N 2.373 122.060 119.914 -0.377 0.000 2.709 48 V HA 0.285 4.408 4.120 0.005 0.000 0.308 48 V C -1.226 174.781 176.094 -0.145 0.000 1.062 48 V CA -0.932 61.180 62.300 -0.313 0.000 0.901 48 V CB 2.189 33.763 31.823 -0.415 0.000 1.003 48 V HN 0.640 nan 8.190 nan 0.000 0.425 49 D N 4.437 124.828 120.400 -0.015 0.000 2.256 49 D HA 0.666 5.308 4.640 0.005 0.000 0.240 49 D C -0.573 175.805 176.300 0.130 0.000 1.062 49 D CA -0.038 54.017 54.000 0.092 0.000 0.832 49 D CB 1.699 42.533 40.800 0.057 0.000 1.135 49 D HN 0.301 nan 8.370 nan 0.000 0.484 50 L N 1.029 122.390 121.223 0.230 0.000 2.342 50 L HA 0.667 5.010 4.340 0.005 0.000 0.271 50 L C -0.481 176.505 176.870 0.193 0.000 1.008 50 L CA -1.270 53.716 54.840 0.243 0.000 0.818 50 L CB 2.010 44.277 42.059 0.347 0.000 1.296 50 L HN -0.021 nan 8.230 nan 0.000 0.427 51 V N 2.641 122.637 119.914 0.137 0.000 2.376 51 V HA 0.473 4.596 4.120 0.005 0.000 0.287 51 V C -0.924 175.216 176.094 0.076 0.000 1.015 51 V CA -0.437 61.862 62.300 -0.001 0.000 0.834 51 V CB 0.988 32.785 31.823 -0.043 0.000 1.001 51 V HN 0.691 nan 8.190 nan 0.000 0.428 55 Q N 3.496 123.103 119.800 -0.322 0.000 2.295 55 Q HA 0.187 4.530 4.340 0.005 0.000 0.259 55 Q C -0.927 174.980 176.000 -0.154 0.000 0.976 55 Q CA 0.116 55.801 55.803 -0.197 0.000 0.923 55 Q CB 0.835 29.488 28.738 -0.143 0.000 1.185 55 Q HN 0.443 nan 8.270 nan 0.000 0.410 56 Q N 4.044 123.838 119.800 -0.011 0.000 2.333 56 Q HA 0.539 4.881 4.340 0.005 0.000 0.267 56 Q C -1.063 175.107 176.000 0.285 0.000 1.012 56 Q CA -0.579 55.328 55.803 0.174 0.000 0.824 56 Q CB 2.239 31.175 28.738 0.330 0.000 1.290 56 Q HN 0.466 nan 8.270 nan 0.000 0.449 57 R N 2.186 122.859 120.500 0.288 0.000 2.628 57 R HA 0.630 4.973 4.340 0.005 0.000 0.288 57 R C -1.452 175.070 176.300 0.369 0.000 0.980 57 R CA -0.740 55.456 56.100 0.159 0.000 0.891 57 R CB 1.740 32.047 30.300 0.011 0.000 1.188 57 R HN 0.770 nan 8.270 nan 0.000 0.450 58 W N 0.988 122.303 121.300 0.026 0.000 3.146 58 W HA 0.548 5.210 4.660 0.004 0.000 0.319 58 W C -1.721 174.791 176.519 -0.011 0.000 1.258 58 W CA -1.107 56.256 57.345 0.030 0.000 1.189 58 W CB 1.174 30.701 29.460 0.111 0.000 1.412 58 W HN 0.292 nan 8.180 nan 0.000 0.567 59 K N 2.449 122.888 120.400 0.065 0.000 2.270 59 K HA 0.726 5.048 4.320 0.005 0.000 0.255 59 K C -1.662 174.926 176.600 -0.021 0.000 0.936 59 K CA -0.734 55.509 56.287 -0.073 0.000 0.809 59 K CB 1.427 33.880 32.500 -0.079 0.000 1.131 59 K HN 0.772 nan 8.250 nan 0.000 0.427 60 L N 4.200 125.366 121.223 -0.094 0.000 2.409 60 L HA 0.293 4.636 4.340 0.005 0.000 0.272 60 L C 0.626 177.427 176.870 -0.115 0.000 0.980 60 L CA -0.937 53.816 54.840 -0.145 0.000 0.826 60 L CB 1.804 43.715 42.059 -0.246 0.000 1.268 60 L HN 0.730 nan 8.230 nan 0.000 0.407 61 N N 0.681 119.327 118.700 -0.090 0.000 2.205 61 N HA -0.153 4.589 4.740 0.005 0.000 0.186 61 N C 1.733 177.233 175.510 -0.017 0.000 1.015 61 N CA 1.615 54.639 53.050 -0.045 0.000 0.862 61 N CB 0.037 38.512 38.487 -0.021 0.000 0.986 61 N HN 0.700 nan 8.380 nan 0.000 0.429 62 S N 0.145 115.823 115.700 -0.037 0.000 2.469 62 S HA -0.023 4.450 4.470 0.005 0.000 0.238 62 S C 1.638 176.270 174.600 0.055 0.000 0.998 62 S CA 0.593 58.798 58.200 0.009 0.000 0.957 62 S CB -0.304 62.892 63.200 -0.007 0.000 0.764 62 S HN 0.261 nan 8.310 nan 0.000 0.514 63 L N 0.173 121.423 121.223 0.045 0.000 2.741 63 L HA 0.409 4.752 4.340 0.005 0.000 0.237 63 L C 0.458 177.473 176.870 0.242 0.000 1.178 63 L CA -0.194 54.734 54.840 0.148 0.000 0.973 63 L CB -0.230 41.881 42.059 0.086 0.000 1.255 63 L HN 0.249 nan 8.230 nan 0.000 0.498 64 M N 0.248 119.939 119.600 0.152 0.000 2.250 64 M HA 0.287 4.770 4.480 0.005 0.000 0.344 64 M C -0.721 175.774 176.300 0.323 0.000 1.150 64 M CA 0.050 55.415 55.300 0.108 0.000 1.147 64 M CB 1.010 33.620 32.600 0.017 0.000 1.498 64 M HN 0.160 nan 8.290 nan 0.000 0.461 65 W N 1.169 122.536 121.300 0.110 0.000 3.066 65 W HA 0.501 5.164 4.660 0.004 0.000 0.330 65 W C -2.040 174.604 176.519 0.209 0.000 1.253 65 W CA -0.973 56.467 57.345 0.158 0.000 1.187 65 W CB 0.496 30.009 29.460 0.088 0.000 1.434 65 W HN 0.390 nan 8.180 nan 0.000 0.572 66 D N 2.331 122.981 120.400 0.417 0.000 2.359 66 D HA 0.362 5.005 4.640 0.005 0.000 0.230 66 D C -1.563 174.960 176.300 0.372 0.000 1.118 66 D CA -2.490 51.650 54.000 0.234 0.000 0.844 66 D CB 2.092 42.994 40.800 0.171 0.000 1.059 66 D HN 0.061 nan 8.370 nan 0.000 0.493 67 P HA -0.108 nan 4.420 nan 0.000 0.217 67 P C 0.632 178.044 177.300 0.187 0.000 1.148 67 P CA 1.163 64.409 63.100 0.243 0.000 0.828 67 P CB 0.178 31.847 31.700 -0.052 0.000 0.783 68 N N -0.689 118.065 118.700 0.089 0.000 2.364 68 N HA -0.137 4.606 4.740 0.005 0.000 0.183 68 N C 1.453 176.971 175.510 0.014 0.000 1.022 68 N CA 0.562 53.637 53.050 0.041 0.000 0.883 68 N CB -0.223 38.272 38.487 0.013 0.000 0.965 68 N HN 0.338 nan 8.380 nan 0.000 0.438 69 E N -0.496 119.717 120.200 0.022 0.000 2.385 69 E HA -0.009 4.344 4.350 0.005 0.000 0.194 69 E C -0.413 175.906 176.600 -0.467 0.000 1.013 69 E CA 0.469 56.741 56.400 -0.212 0.000 0.866 69 E CB 0.403 29.957 29.700 -0.243 0.000 0.832 69 E HN 0.399 nan 8.360 nan 0.000 0.500 70 Y N -0.259 120.095 120.300 0.090 0.000 2.470 70 Y HA 0.306 4.859 4.550 0.005 0.000 0.352 70 Y C 0.646 176.569 175.900 0.039 0.000 0.967 70 Y CA -0.550 57.570 58.100 0.033 0.000 1.121 70 Y CB 1.228 39.666 38.460 -0.036 0.000 1.149 70 Y HN -0.010 nan 8.280 nan 0.000 0.641 71 G N 1.602 110.463 108.800 0.101 0.000 2.390 71 G HA2 -0.425 3.538 3.960 0.005 0.000 0.299 71 G HA3 -0.425 3.538 3.960 0.005 0.000 0.299 71 G C 0.445 175.400 174.900 0.092 0.000 1.002 71 G CA 0.927 46.071 45.100 0.073 0.000 0.979 71 G HN 0.874 nan 8.290 nan 0.000 0.513 72 N N -2.249 116.516 118.700 0.108 0.000 2.714 72 N HA -0.190 4.553 4.740 0.005 0.000 0.250 72 N C 0.469 176.061 175.510 0.136 0.000 1.117 72 N CA 0.936 54.042 53.050 0.092 0.000 0.719 72 N CB -0.783 37.731 38.487 0.045 0.000 1.081 72 N HN 0.731 nan 8.380 nan 0.000 0.557 73 I N 0.721 121.432 120.570 0.235 0.000 2.517 73 I HA -0.007 4.166 4.170 0.005 0.000 0.285 73 I C 1.835 178.243 176.117 0.485 0.000 1.106 73 I CA 0.360 61.844 61.300 0.308 0.000 1.402 73 I CB 0.809 38.952 38.000 0.239 0.000 1.399 73 I HN 0.246 nan 8.210 nan 0.000 0.535 74 T N 0.579 115.339 114.554 0.344 0.000 3.015 74 T HA 0.193 4.545 4.350 0.005 0.000 0.250 74 T C -0.007 174.955 174.700 0.437 0.000 1.057 74 T CA 0.087 62.337 62.100 0.250 0.000 1.066 74 T CB -0.153 68.773 68.868 0.098 0.000 0.959 74 T HN 0.733 nan 8.240 nan 0.000 0.488 75 D N 0.207 120.923 120.400 0.528 0.000 2.671 75 D HA 0.548 5.191 4.640 0.005 0.000 0.273 75 D C -1.041 175.521 176.300 0.437 0.000 1.264 75 D CA -1.152 53.123 54.000 0.457 0.000 0.788 75 D CB 0.738 41.636 40.800 0.164 0.000 1.324 75 D HN 0.300 nan 8.370 nan 0.000 0.424 76 F N -2.849 117.209 119.950 0.180 0.000 2.713 76 F HA 0.761 5.290 4.527 0.005 0.000 0.311 76 F C -1.456 174.361 175.800 0.029 0.000 1.141 76 F CA -1.313 56.717 58.000 0.050 0.000 0.939 76 F CB 1.373 40.341 39.000 -0.053 0.000 1.325 76 F HN 0.261 nan 8.300 nan 0.000 0.453 77 R N 0.971 121.586 120.500 0.192 0.000 2.346 77 R HA 0.730 5.073 4.340 0.005 0.000 0.311 77 R C -0.780 175.644 176.300 0.206 0.000 0.983 77 R CA -0.463 55.693 56.100 0.095 0.000 0.880 77 R CB 1.782 32.128 30.300 0.076 0.000 1.100 77 R HN 0.897 nan 8.270 nan 0.000 0.453 78 T N 0.390 115.012 114.554 0.114 0.000 2.883 78 T HA 0.288 4.641 4.350 0.005 0.000 0.301 78 T C -0.787 173.946 174.700 0.055 0.000 1.158 78 T CA -0.562 61.624 62.100 0.143 0.000 1.007 78 T CB 1.374 70.408 68.868 0.277 0.000 1.186 78 T HN 0.485 nan 8.240 nan 0.000 0.499 79 S N 1.651 117.375 115.700 0.040 0.000 2.552 79 S HA 0.342 4.815 4.470 0.005 0.000 0.289 79 S C 1.542 176.123 174.600 -0.032 0.000 1.304 79 S CA 0.193 58.400 58.200 0.011 0.000 1.063 79 S CB 0.241 63.444 63.200 0.005 0.000 0.848 79 S HN 0.877 nan 8.310 nan 0.000 0.499 80 A N 4.319 127.081 122.820 -0.097 0.000 2.168 80 A HA 0.244 4.567 4.320 0.005 0.000 0.215 80 A C 2.111 179.608 177.584 -0.145 0.000 1.152 80 A CA 1.249 53.135 52.037 -0.252 0.000 0.716 80 A CB -0.799 17.841 19.000 -0.600 0.000 0.794 80 A HN 1.135 nan 8.150 nan 0.000 0.465 81 A N -0.310 122.473 122.820 -0.062 0.000 2.123 81 A HA 0.017 4.340 4.320 0.005 0.000 0.214 81 A C 1.376 178.969 177.584 0.015 0.000 1.152 81 A CA 1.277 53.300 52.037 -0.023 0.000 0.728 81 A CB -0.183 18.811 19.000 -0.009 0.000 0.814 81 A HN 0.369 nan 8.150 nan 0.000 0.464 82 D N -0.237 120.176 120.400 0.023 0.000 2.347 82 D HA 0.141 4.783 4.640 0.005 0.000 0.213 82 D C 0.728 177.103 176.300 0.124 0.000 0.985 82 D CA 0.629 54.666 54.000 0.063 0.000 0.879 82 D CB 0.047 40.874 40.800 0.045 0.000 0.919 82 D HN 0.711 nan 8.370 nan 0.000 0.526 83 I N -4.636 116.000 120.570 0.110 0.000 3.002 83 I HA 0.508 4.680 4.170 0.005 0.000 0.310 83 I C -0.699 175.548 176.117 0.217 0.000 1.087 83 I CA -1.570 59.845 61.300 0.192 0.000 1.017 83 I CB 1.711 39.818 38.000 0.178 0.000 1.226 83 I HN -0.239 nan 8.210 nan 0.000 0.443 84 W N 3.841 125.246 121.300 0.176 0.000 2.216 84 W HA 0.550 5.213 4.660 0.005 0.000 0.326 84 W C -0.399 176.185 176.519 0.108 0.000 1.319 84 W CA 0.603 58.049 57.345 0.168 0.000 1.213 84 W CB 0.930 30.583 29.460 0.321 0.000 1.171 84 W HN 0.782 nan 8.180 nan 0.000 0.557 85 T N 4.909 118.849 114.554 -1.024 0.000 2.900 85 T HA 0.561 4.913 4.350 0.005 0.000 0.295 85 T C -2.565 171.028 174.700 -1.845 0.000 1.044 85 T CA -2.093 59.305 62.100 -1.170 0.000 0.995 85 T CB 1.686 70.218 68.868 -0.560 0.000 1.072 85 T HN 0.347 nan 8.240 nan 0.000 0.473 86 P HA 0.229 nan 4.420 nan 0.000 0.272 86 P C -0.394 176.675 177.300 -0.385 0.000 1.230 86 P CA -0.197 62.367 63.100 -0.894 0.000 0.788 86 P CB 0.576 31.967 31.700 -0.516 0.000 0.949 87 D N 1.194 121.549 120.400 -0.075 0.000 3.072 87 D HA 0.069 4.712 4.640 0.005 0.000 0.250 87 D C 0.245 176.649 176.300 0.174 0.000 1.304 87 D CA -0.353 53.695 54.000 0.080 0.000 0.861 87 D CB -0.516 40.409 40.800 0.209 0.000 1.062 87 D HN 0.096 nan 8.370 nan 0.000 0.481 88 I N 1.620 122.261 120.570 0.119 0.000 2.664 88 I HA 0.044 4.217 4.170 0.005 0.000 0.284 88 I C 0.433 176.701 176.117 0.251 0.000 1.154 88 I CA 0.462 61.878 61.300 0.194 0.000 1.402 88 I CB -0.391 37.692 38.000 0.138 0.000 1.395 88 I HN -0.034 nan 8.210 nan 0.000 0.545 89 T N 5.029 119.775 114.554 0.320 0.000 2.893 89 T HA 0.630 4.983 4.350 0.005 0.000 0.291 89 T C 0.107 174.944 174.700 0.228 0.000 1.028 89 T CA -0.656 61.613 62.100 0.281 0.000 0.995 89 T CB 2.108 71.133 68.868 0.261 0.000 1.051 89 T HN 0.663 nan 8.240 nan 0.000 0.470 90 A N 1.595 124.441 122.820 0.044 0.000 2.404 90 A HA 0.430 4.752 4.320 0.005 0.000 0.273 90 A C 0.320 177.910 177.584 0.011 0.000 1.144 90 A CA -0.276 51.535 52.037 -0.376 0.000 0.806 90 A CB -0.170 18.570 19.000 -0.434 0.000 1.080 90 A HN 0.888 nan 8.150 nan 0.000 0.509 91 Y N 1.716 121.925 120.300 -0.151 0.000 2.561 91 Y HA -0.018 4.534 4.550 0.004 0.000 0.291 91 Y C 1.723 177.643 175.900 0.032 0.000 1.141 91 Y CA 0.944 59.075 58.100 0.051 0.000 1.303 91 Y CB -0.131 38.367 38.460 0.063 0.000 1.015 91 Y HN 0.727 nan 8.280 nan 0.000 0.547 92 S N -1.401 114.363 115.700 0.107 0.000 2.740 92 S HA 0.242 4.715 4.470 0.005 0.000 0.244 92 S C 0.150 174.818 174.600 0.113 0.000 1.101 92 S CA -0.578 57.687 58.200 0.109 0.000 1.123 92 S CB -0.425 62.854 63.200 0.132 0.000 1.012 92 S HN 0.141 nan 8.310 nan 0.000 0.491 93 S N 1.227 116.967 115.700 0.066 0.000 2.603 93 S HA 0.440 4.913 4.470 0.005 0.000 0.268 93 S C 0.993 175.630 174.600 0.062 0.000 1.317 93 S CA 0.243 58.494 58.200 0.086 0.000 1.012 93 S CB 0.982 64.208 63.200 0.045 0.000 0.926 93 S HN 0.627 nan 8.310 nan 0.000 0.539 94 T N -1.830 112.761 114.554 0.061 0.000 3.003 94 T HA 0.379 4.732 4.350 0.005 0.000 0.261 94 T C 0.356 175.066 174.700 0.017 0.000 1.003 94 T CA -0.516 61.601 62.100 0.029 0.000 0.917 94 T CB 0.001 68.879 68.868 0.017 0.000 1.084 94 T HN 0.523 nan 8.240 nan 0.000 0.522 95 R N 1.518 122.032 120.500 0.024 0.000 2.740 95 R HA 0.529 4.872 4.340 0.005 0.000 0.273 95 R C -3.283 173.023 176.300 0.009 0.000 0.998 95 R CA -2.116 53.993 56.100 0.014 0.000 0.900 95 R CB 0.837 31.149 30.300 0.021 0.000 1.223 95 R HN 0.077 nan 8.270 nan 0.000 0.466 96 P HA 0.059 nan 4.420 nan 0.000 0.267 96 P C -0.060 177.244 177.300 0.007 0.000 1.209 96 P CA -0.297 62.795 63.100 -0.012 0.000 0.763 96 P CB 0.389 32.077 31.700 -0.020 0.000 0.816 97 V N 4.448 124.374 119.914 0.020 0.000 2.694 97 V HA -0.098 4.024 4.120 0.005 0.000 0.306 97 V C 0.880 176.979 176.094 0.008 0.000 1.054 97 V CA 0.582 62.904 62.300 0.036 0.000 1.161 97 V CB -0.229 31.637 31.823 0.071 0.000 0.916 97 V HN 0.529 nan 8.190 nan 0.000 0.490 98 Q N 3.165 122.961 119.800 -0.007 0.000 2.278 98 Q HA 0.435 4.778 4.340 0.005 0.000 0.257 98 Q C -0.827 175.144 176.000 -0.048 0.000 0.928 98 Q CA -0.535 55.254 55.803 -0.023 0.000 0.932 98 Q CB 1.912 30.635 28.738 -0.025 0.000 1.221 98 Q HN 0.623 nan 8.270 nan 0.000 0.434 99 V N 5.132 125.023 119.914 -0.038 0.000 2.406 99 V HA 0.099 4.221 4.120 0.005 0.000 0.272 99 V C 0.811 176.872 176.094 -0.055 0.000 1.043 99 V CA -0.003 62.267 62.300 -0.051 0.000 0.915 99 V CB 0.859 32.671 31.823 -0.017 0.000 0.988 99 V HN 0.795 nan 8.190 nan 0.000 0.466 100 L N 3.485 124.659 121.223 -0.082 0.000 2.590 100 L HA 0.222 4.565 4.340 0.005 0.000 0.227 100 L C 0.986 177.817 176.870 -0.065 0.000 1.099 100 L CA 0.274 55.068 54.840 -0.076 0.000 0.872 100 L CB 0.273 42.273 42.059 -0.098 0.000 1.088 100 L HN 0.769 nan 8.230 nan 0.000 0.479 101 S N -1.137 114.524 115.700 -0.065 0.000 2.638 101 S HA 0.709 5.182 4.470 0.005 0.000 0.302 101 S C -2.723 171.869 174.600 -0.014 0.000 1.096 101 S CA -1.396 56.774 58.200 -0.050 0.000 0.953 101 S CB 1.652 64.805 63.200 -0.078 0.000 1.107 101 S HN -0.213 nan 8.310 nan 0.000 0.503 102 P HA 0.214 nan 4.420 nan 0.000 0.269 102 P C -0.780 176.583 177.300 0.105 0.000 1.215 102 P CA -0.294 62.831 63.100 0.043 0.000 0.780 102 P CB 0.238 31.959 31.700 0.036 0.000 0.898 103 Q N 2.178 122.064 119.800 0.143 0.000 3.027 103 Q HA 0.304 4.647 4.340 0.005 0.000 0.260 103 Q C -0.314 175.813 176.000 0.212 0.000 1.379 103 Q CA 0.264 56.229 55.803 0.270 0.000 1.038 103 Q CB -0.336 28.509 28.738 0.179 0.000 1.578 103 Q HN 0.470 nan 8.270 nan 0.000 0.571 104 I N 0.420 121.152 120.570 0.270 0.000 2.498 104 I HA 0.588 4.761 4.170 0.005 0.000 0.290 104 I C -0.335 175.921 176.117 0.232 0.000 1.032 104 I CA -0.905 60.488 61.300 0.156 0.000 1.073 104 I CB 2.071 40.128 38.000 0.096 0.000 1.251 104 I HN 0.229 nan 8.210 nan 0.000 0.426 105 A N 5.395 128.266 122.820 0.085 0.000 2.322 105 A HA 0.902 5.225 4.320 0.005 0.000 0.327 105 A C -0.914 176.641 177.584 -0.049 0.000 1.134 105 A CA -0.620 51.454 52.037 0.062 0.000 0.831 105 A CB 1.601 20.540 19.000 -0.103 0.000 1.288 105 A HN 0.414 nan 8.150 nan 0.000 0.472 106 V N 1.241 121.092 119.914 -0.105 0.000 2.384 106 V HA 0.457 4.580 4.120 0.005 0.000 0.287 106 V C -0.502 175.415 176.094 -0.294 0.000 1.020 106 V CA -0.416 61.779 62.300 -0.174 0.000 0.850 106 V CB 1.276 33.036 31.823 -0.105 0.000 0.987 106 V HN 0.618 nan 8.190 nan 0.000 0.436 107 V N 3.881 123.522 119.914 -0.454 0.000 2.459 107 V HA 0.565 4.688 4.120 0.005 0.000 0.295 107 V C 0.279 176.230 176.094 -0.238 0.000 1.029 107 V CA -0.334 61.695 62.300 -0.452 0.000 0.874 107 V CB 1.921 33.347 31.823 -0.662 0.000 0.985 107 V HN 0.903 nan 8.190 nan 0.000 0.438 108 T N 2.798 117.232 114.554 -0.200 0.000 2.925 108 T HA 0.310 4.663 4.350 0.005 0.000 0.285 108 T C 1.238 175.556 174.700 -0.637 0.000 1.021 108 T CA -0.259 61.695 62.100 -0.242 0.000 1.042 108 T CB 0.996 69.701 68.868 -0.272 0.000 1.037 108 T HN 0.925 nan 8.240 nan 0.000 0.481 109 H N 1.713 120.116 119.070 -1.112 0.000 2.492 109 H HA -0.116 4.443 4.556 0.005 0.000 0.296 109 H C 1.052 175.884 175.328 -0.826 0.000 1.095 109 H CA 1.705 56.666 56.048 -1.812 0.000 1.281 109 H CB -0.214 28.634 29.762 -1.524 0.000 1.374 109 H HN 0.651 nan 8.280 nan 0.000 0.545 110 D N -0.145 119.648 120.400 -1.012 0.000 2.349 110 D HA 0.063 4.706 4.640 0.005 0.000 0.224 110 D C 1.582 177.671 176.300 -0.351 0.000 1.029 110 D CA 0.787 54.433 54.000 -0.591 0.000 0.879 110 D CB -0.485 39.987 40.800 -0.546 0.000 0.906 110 D HN 0.605 nan 8.370 nan 0.000 0.528 111 G N 0.428 109.028 108.800 -0.333 0.000 2.175 111 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 111 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 111 G C 0.319 175.079 174.900 -0.233 0.000 0.982 111 G CA 0.333 45.316 45.100 -0.194 0.000 0.641 111 G HN 0.763 nan 8.290 nan 0.000 0.527 112 S N -0.518 115.008 115.700 -0.290 0.000 2.565 112 S HA 0.730 5.202 4.470 0.005 0.000 0.276 112 S C 0.072 174.424 174.600 -0.414 0.000 1.326 112 S CA -0.164 57.841 58.200 -0.324 0.000 1.045 112 S CB 2.673 65.710 63.200 -0.271 0.000 0.918 112 S HN 1.080 nan 8.310 nan 0.000 0.505 113 V N 3.826 123.356 119.914 -0.639 0.000 2.769 113 V HA 0.607 4.730 4.120 0.005 0.000 0.312 113 V C -0.233 175.428 176.094 -0.721 0.000 1.061 113 V CA -0.789 61.028 62.300 -0.806 0.000 0.931 113 V CB 1.824 32.863 31.823 -1.307 0.000 1.010 113 V HN 1.026 nan 8.190 nan 0.000 0.433 114 M N 4.811 124.145 119.600 -0.442 0.000 2.263 114 M HA 0.643 5.126 4.480 0.005 0.000 0.295 114 M C -2.496 173.791 176.300 -0.020 0.000 1.028 114 M CA -0.527 54.647 55.300 -0.210 0.000 0.921 114 M CB 1.943 34.461 32.600 -0.137 0.000 1.601 114 M HN 0.702 nan 8.290 nan 0.000 0.440 115 F N 6.778 126.678 119.950 -0.084 0.000 2.617 115 F HA 0.559 5.089 4.527 0.005 0.000 0.325 115 F C -1.854 173.955 175.800 0.014 0.000 1.179 115 F CA -0.859 57.146 58.000 0.010 0.000 0.965 115 F CB 1.185 40.279 39.000 0.157 0.000 1.232 115 F HN 0.479 nan 8.300 nan 0.000 0.461 116 I N 8.437 128.828 120.570 -0.298 0.000 2.557 116 I HA 0.288 4.461 4.170 0.005 0.000 0.277 116 I C -2.328 173.497 176.117 -0.487 0.000 1.106 116 I CA -1.669 59.425 61.300 -0.344 0.000 1.180 116 I CB 0.669 38.567 38.000 -0.170 0.000 1.392 116 I HN 0.318 nan 8.210 nan 0.000 0.506 117 P HA 0.256 nan 4.420 nan 0.000 0.280 117 P C -0.445 176.678 177.300 -0.295 0.000 1.244 117 P CA -0.218 62.570 63.100 -0.519 0.000 0.784 117 P CB 1.460 32.819 31.700 -0.569 0.000 0.913 118 A N 4.119 126.805 122.820 -0.224 0.000 2.289 118 A HA 0.457 4.780 4.320 0.005 0.000 0.298 118 A C -0.013 177.419 177.584 -0.252 0.000 1.208 118 A CA -0.309 51.600 52.037 -0.212 0.000 0.845 118 A CB 0.223 19.132 19.000 -0.151 0.000 1.125 118 A HN 0.592 nan 8.150 nan 0.000 0.517 119 Q N 1.173 120.722 119.800 -0.417 0.000 2.451 119 Q HA 0.556 4.899 4.340 0.005 0.000 0.281 119 Q C -0.737 174.987 176.000 -0.460 0.000 1.099 119 Q CA -0.886 54.672 55.803 -0.409 0.000 0.806 119 Q CB 2.588 31.090 28.738 -0.393 0.000 1.419 119 Q HN 0.729 nan 8.270 nan 0.000 0.427 120 R N 1.638 122.006 120.500 -0.220 0.000 2.265 120 R HA 0.482 4.824 4.340 0.005 0.000 0.328 120 R C -1.670 174.634 176.300 0.008 0.000 0.969 120 R CA -0.596 55.443 56.100 -0.102 0.000 0.832 120 R CB 0.758 31.029 30.300 -0.049 0.000 1.139 120 R HN 0.593 nan 8.270 nan 0.000 0.457 121 L N 2.649 123.955 121.223 0.138 0.000 2.322 121 L HA 0.413 4.756 4.340 0.005 0.000 0.281 121 L C -0.899 176.133 176.870 0.270 0.000 1.014 121 L CA 0.055 55.048 54.840 0.256 0.000 0.815 121 L CB 2.178 44.515 42.059 0.463 0.000 1.247 121 L HN 0.482 nan 8.230 nan 0.000 0.421 122 S N 4.855 120.682 115.700 0.212 0.000 2.520 122 S HA 0.678 5.151 4.470 0.005 0.000 0.324 122 S C -0.803 173.924 174.600 0.211 0.000 1.069 122 S CA -0.518 57.778 58.200 0.159 0.000 1.121 122 S CB -0.210 63.034 63.200 0.073 0.000 0.971 122 S HN 0.466 nan 8.310 nan 0.000 0.463 123 F N 2.183 122.143 119.950 0.016 0.000 2.631 123 F HA 0.705 5.236 4.527 0.007 0.000 0.328 123 F C -0.580 175.222 175.800 0.002 0.000 1.067 123 F CA -1.668 56.332 58.000 -0.001 0.000 0.969 123 F CB 0.845 39.831 39.000 -0.023 0.000 1.332 123 F HN 0.255 nan 8.300 nan 0.000 0.490 124 M N 2.810 122.400 119.600 -0.016 0.000 2.307 124 M HA 0.340 4.822 4.480 0.005 0.000 0.346 124 M C -0.787 175.386 176.300 -0.212 0.000 1.552 124 M CA 0.200 55.445 55.300 -0.091 0.000 1.116 124 M CB 0.266 32.889 32.600 0.037 0.000 1.889 124 M HN 0.739 nan 8.290 nan 0.000 0.460 125 c N 3.995 122.427 118.600 -0.281 0.000 2.924 125 c HA 0.253 4.826 4.570 0.005 0.000 0.400 125 c C -1.192 172.814 174.090 -0.140 0.000 1.032 125 c CA -1.025 55.162 56.329 -0.236 0.000 1.236 125 c CB 1.161 43.365 42.510 -0.510 0.000 1.660 125 c HN 0.878 nan 8.230 nan 0.000 0.510 126 D N 6.977 127.332 120.400 -0.074 0.000 2.336 126 D HA 0.337 4.980 4.640 0.005 0.000 0.249 126 D C -1.175 175.084 176.300 -0.068 0.000 1.213 126 D CA -1.672 52.292 54.000 -0.060 0.000 0.870 126 D CB 1.536 42.311 40.800 -0.041 0.000 1.076 126 D HN 0.549 nan 8.370 nan 0.000 0.483 127 P HA 0.027 nan 4.420 nan 0.000 0.249 127 P C 0.012 177.256 177.300 -0.093 0.000 1.229 127 P CA -0.178 62.872 63.100 -0.084 0.000 0.788 127 P CB -0.061 31.617 31.700 -0.037 0.000 1.072 128 T N 1.228 115.742 114.554 -0.067 0.000 2.750 128 T HA 0.246 4.599 4.350 0.005 0.000 0.277 128 T C 1.469 176.123 174.700 -0.077 0.000 0.996 128 T CA 1.805 63.873 62.100 -0.054 0.000 1.195 128 T CB -0.542 68.301 68.868 -0.041 0.000 0.963 128 T HN 0.419 nan 8.240 nan 0.000 0.516 129 G N 2.425 111.186 108.800 -0.065 0.000 2.176 129 G HA2 -0.271 3.692 3.960 0.005 0.000 0.232 129 G HA3 -0.271 3.692 3.960 0.005 0.000 0.232 129 G C 1.049 175.889 174.900 -0.099 0.000 0.986 129 G CA 0.154 45.210 45.100 -0.074 0.000 0.643 129 G HN 0.704 nan 8.290 nan 0.000 0.522 130 V N 1.812 121.659 119.914 -0.111 0.000 2.490 130 V HA -0.089 4.034 4.120 0.005 0.000 0.250 130 V C 2.422 178.523 176.094 0.013 0.000 1.061 130 V CA 3.048 65.281 62.300 -0.111 0.000 1.064 130 V CB -0.179 31.610 31.823 -0.056 0.000 0.670 130 V HN 0.670 nan 8.190 nan 0.000 0.461 131 D N -0.079 120.338 120.400 0.027 0.000 2.355 131 D HA -0.016 4.627 4.640 0.005 0.000 0.218 131 D C 1.205 177.513 176.300 0.014 0.000 1.004 131 D CA 0.777 54.801 54.000 0.040 0.000 0.880 131 D CB -0.155 40.668 40.800 0.039 0.000 0.911 131 D HN 0.620 nan 8.370 nan 0.000 0.528 132 S N -0.114 115.582 115.700 -0.008 0.000 2.645 132 S HA 0.146 4.619 4.470 0.005 0.000 0.266 132 S C 1.093 175.686 174.600 -0.011 0.000 1.258 132 S CA -0.523 57.669 58.200 -0.013 0.000 0.990 132 S CB 2.405 65.589 63.200 -0.025 0.000 0.967 132 S HN -0.129 nan 8.310 nan 0.000 0.556 133 E N 0.635 120.829 120.200 -0.010 0.000 2.077 133 E HA -0.104 4.249 4.350 0.005 0.000 0.193 133 E C 1.646 178.237 176.600 -0.014 0.000 0.989 133 E CA 1.652 58.048 56.400 -0.007 0.000 0.800 133 E CB -0.323 29.373 29.700 -0.006 0.000 0.746 133 E HN 0.787 nan 8.360 nan 0.000 0.452 134 E N -0.446 119.739 120.200 -0.024 0.000 2.208 134 E HA 0.152 4.505 4.350 0.005 0.000 0.193 134 E C 1.003 177.570 176.600 -0.054 0.000 0.988 134 E CA 0.714 57.094 56.400 -0.033 0.000 0.828 134 E CB -0.284 29.395 29.700 -0.035 0.000 0.763 134 E HN 0.346 nan 8.360 nan 0.000 0.478 135 G N -0.290 108.467 108.800 -0.070 0.000 2.698 135 G HA2 -0.260 3.703 3.960 0.005 0.000 0.233 135 G HA3 -0.260 3.703 3.960 0.005 0.000 0.233 135 G C -0.558 174.219 174.900 -0.204 0.000 1.352 135 G CA -0.304 44.716 45.100 -0.133 0.000 0.879 135 G HN 0.389 nan 8.290 nan 0.000 0.567 136 V N -0.171 119.508 119.914 -0.393 0.000 2.715 136 V HA 0.837 4.960 4.120 0.005 0.000 0.310 136 V C 0.331 176.193 176.094 -0.386 0.000 1.054 136 V CA 0.324 62.375 62.300 -0.415 0.000 0.928 136 V CB 2.170 33.689 31.823 -0.507 0.000 1.007 136 V HN 1.343 nan 8.190 nan 0.000 0.437 137 T N 4.827 119.276 114.554 -0.175 0.000 2.797 137 T HA 0.580 4.933 4.350 0.005 0.000 0.279 137 T C -0.824 173.899 174.700 0.037 0.000 0.991 137 T CA -0.250 61.827 62.100 -0.038 0.000 0.979 137 T CB 0.897 69.755 68.868 -0.016 0.000 0.943 137 T HN 0.793 nan 8.240 nan 0.000 0.444 138 c N 2.560 121.261 118.600 0.169 0.000 2.797 138 c HA 0.943 5.515 4.570 0.005 0.000 0.306 138 c C -0.077 174.156 174.090 0.239 0.000 1.207 138 c CA -0.588 55.891 56.329 0.250 0.000 1.507 138 c CB 1.091 43.834 42.510 0.390 0.000 2.028 138 c HN 1.074 nan 8.230 nan 0.000 0.475 139 A N 1.557 124.505 122.820 0.213 0.000 2.454 139 A HA 0.917 5.239 4.320 0.005 0.000 0.302 139 A C -1.397 176.186 177.584 -0.002 0.000 1.079 139 A CA -0.512 51.563 52.037 0.063 0.000 0.731 139 A CB 1.669 20.687 19.000 0.030 0.000 1.299 139 A HN 1.343 nan 8.150 nan 0.000 0.413 140 V N 1.766 121.534 119.914 -0.243 0.000 2.668 140 V HA 0.511 4.634 4.120 0.005 0.000 0.304 140 V C -1.005 174.843 176.094 -0.410 0.000 1.071 140 V CA -0.693 61.357 62.300 -0.416 0.000 0.894 140 V CB 1.845 33.131 31.823 -0.894 0.000 1.008 140 V HN 0.915 nan 8.190 nan 0.000 0.425 141 K N 5.689 125.873 120.400 -0.360 0.000 2.205 141 K HA 0.586 4.909 4.320 0.005 0.000 0.279 141 K C -1.468 174.740 176.600 -0.653 0.000 1.027 141 K CA -0.057 56.021 56.287 -0.348 0.000 0.932 141 K CB 1.262 33.633 32.500 -0.214 0.000 1.032 141 K HN 0.560 nan 8.250 nan 0.000 0.466 142 F N 0.793 120.543 119.950 -0.333 0.000 2.493 142 F HA 0.565 5.094 4.527 0.004 0.000 0.329 142 F C 0.718 176.347 175.800 -0.284 0.000 1.126 142 F CA -0.402 57.453 58.000 -0.241 0.000 0.937 142 F CB 2.295 41.316 39.000 0.035 0.000 1.146 142 F HN 0.629 nan 8.300 nan 0.000 0.442 143 G N 0.416 109.137 108.800 -0.132 0.000 2.606 143 G HA2 0.413 4.376 3.960 0.005 0.000 0.300 143 G HA3 0.413 4.376 3.960 0.005 0.000 0.300 143 G C -1.598 173.510 174.900 0.347 0.000 1.360 143 G CA -0.896 44.244 45.100 0.067 0.000 0.783 143 G HN 0.553 nan 8.290 nan 0.000 0.484 144 S N -0.464 115.468 115.700 0.388 0.000 2.549 144 S HA 0.156 4.628 4.470 0.005 0.000 0.279 144 S C 0.923 175.859 174.600 0.561 0.000 1.321 144 S CA -0.252 58.217 58.200 0.448 0.000 1.054 144 S CB 0.368 63.817 63.200 0.415 0.000 0.899 144 S HN 0.586 nan 8.310 nan 0.000 0.497 145 W N 4.484 125.942 121.300 0.264 0.000 2.453 145 W HA -0.032 4.631 4.660 0.005 0.000 0.289 145 W C 1.345 177.913 176.519 0.081 0.000 1.215 145 W CA 1.529 58.935 57.345 0.102 0.000 1.297 145 W CB 0.062 29.548 29.460 0.044 0.000 1.113 145 W HN 0.743 nan 8.180 nan 0.000 0.551 146 V N -3.330 116.708 119.914 0.205 0.000 3.635 146 V HA 0.225 4.348 4.120 0.005 0.000 0.266 146 V C -0.293 175.807 176.094 0.010 0.000 1.316 146 V CA -0.034 62.276 62.300 0.017 0.000 1.060 146 V CB -0.872 30.872 31.823 -0.131 0.000 0.820 146 V HN -0.036 nan 8.190 nan 0.000 0.447 147 Y N 2.845 123.258 120.300 0.188 0.000 2.326 147 Y HA 0.674 5.227 4.550 0.004 0.000 0.337 147 Y C 1.164 176.832 175.900 -0.388 0.000 1.023 147 Y CA 0.065 58.155 58.100 -0.017 0.000 1.143 147 Y CB 1.456 39.947 38.460 0.053 0.000 1.183 147 Y HN 0.298 nan 8.280 nan 0.000 0.485 148 S N 1.117 116.481 115.700 -0.560 0.000 2.641 148 S HA 0.273 4.746 4.470 0.005 0.000 0.261 148 S C 1.616 175.958 174.600 -0.430 0.000 1.257 148 S CA -0.250 57.369 58.200 -0.969 0.000 0.983 148 S CB 0.833 63.599 63.200 -0.724 0.000 0.990 148 S HN 0.913 nan 8.310 nan 0.000 0.572 149 G N 0.052 108.550 108.800 -0.504 0.000 2.469 149 G HA2 -0.148 3.815 3.960 0.005 0.000 0.220 149 G HA3 -0.148 3.815 3.960 0.005 0.000 0.220 149 G C 0.865 175.585 174.900 -0.299 0.000 1.136 149 G CA 0.766 45.623 45.100 -0.405 0.000 0.759 149 G HN 0.645 nan 8.290 nan 0.000 0.562 150 F N 0.887 120.796 119.950 -0.069 0.000 2.451 150 F HA 0.162 4.692 4.527 0.005 0.000 0.299 150 F C 2.481 178.267 175.800 -0.025 0.000 1.101 150 F CA 1.077 59.056 58.000 -0.036 0.000 1.436 150 F CB -0.061 38.920 39.000 -0.031 0.000 1.074 150 F HN 0.223 nan 8.300 nan 0.000 0.553 151 E N -0.371 119.898 120.200 0.114 0.000 2.207 151 E HA 0.287 4.639 4.350 0.005 0.000 0.197 151 E C 0.214 176.802 176.600 -0.020 0.000 0.914 151 E CA 0.386 56.834 56.400 0.080 0.000 0.914 151 E CB 0.544 30.384 29.700 0.232 0.000 0.893 151 E HN 0.111 nan 8.360 nan 0.000 0.479 152 I N 1.483 122.045 120.570 -0.012 0.000 2.436 152 I HA 0.298 4.471 4.170 0.005 0.000 0.289 152 I C -0.977 175.134 176.117 -0.010 0.000 1.010 152 I CA -0.938 60.350 61.300 -0.019 0.000 1.098 152 I CB 1.768 39.773 38.000 0.008 0.000 1.266 152 I HN -0.031 nan 8.210 nan 0.000 0.434 153 D N 6.335 126.736 120.400 0.001 0.000 2.228 153 D HA 0.673 5.316 4.640 0.005 0.000 0.247 153 D C -1.047 175.271 176.300 0.029 0.000 0.995 153 D CA -0.189 53.812 54.000 0.002 0.000 0.903 153 D CB 1.687 42.487 40.800 0.001 0.000 1.205 153 D HN 0.294 nan 8.370 nan 0.000 0.459 154 L N 1.746 122.988 121.223 0.032 0.000 2.341 154 L HA 0.595 4.937 4.340 0.005 0.000 0.267 154 L C -0.037 176.855 176.870 0.037 0.000 1.009 154 L CA -0.884 53.983 54.840 0.045 0.000 0.819 154 L CB 1.985 44.078 42.059 0.057 0.000 1.323 154 L HN 0.273 nan 8.230 nan 0.000 0.425 155 K N 0.630 121.052 120.400 0.038 0.000 2.532 155 K HA 0.644 4.967 4.320 0.005 0.000 0.265 155 K C -1.374 175.240 176.600 0.024 0.000 0.948 155 K CA -0.454 55.851 56.287 0.029 0.000 0.842 155 K CB 2.494 35.011 32.500 0.028 0.000 1.392 155 K HN 0.733 nan 8.250 nan 0.000 0.436 156 T N -0.995 113.572 114.554 0.021 0.000 2.887 156 T HA 0.330 4.683 4.350 0.005 0.000 0.288 156 T C 0.058 174.764 174.700 0.010 0.000 1.021 156 T CA -0.776 61.332 62.100 0.015 0.000 1.000 156 T CB 1.530 70.415 68.868 0.029 0.000 1.034 156 T HN 0.461 nan 8.240 nan 0.000 0.467 157 D N 0.606 121.007 120.400 0.003 0.000 2.213 157 D HA 0.113 4.756 4.640 0.005 0.000 0.205 157 D C 0.795 177.098 176.300 0.006 0.000 0.961 157 D CA 1.043 55.043 54.000 0.001 0.000 0.853 157 D CB 0.550 41.346 40.800 -0.007 0.000 0.967 157 D HN 0.675 nan 8.370 nan 0.000 0.496 158 T N -0.875 113.685 114.554 0.010 0.000 2.883 158 T HA 0.203 4.555 4.350 0.005 0.000 0.301 158 T C -0.735 173.979 174.700 0.023 0.000 1.158 158 T CA -0.642 61.467 62.100 0.014 0.000 1.007 158 T CB 1.926 70.802 68.868 0.013 0.000 1.186 158 T HN -0.400 nan 8.240 nan 0.000 0.499 159 D N 1.158 121.571 120.400 0.021 0.000 2.349 159 D HA 0.161 4.804 4.640 0.005 0.000 0.215 159 D C 0.202 176.517 176.300 0.024 0.000 1.016 159 D CA 0.560 54.574 54.000 0.024 0.000 0.870 159 D CB 0.393 41.203 40.800 0.018 0.000 0.917 159 D HN 0.340 nan 8.370 nan 0.000 0.524 160 Q N 0.560 120.374 119.800 0.023 0.000 2.257 160 Q HA 0.279 4.622 4.340 0.005 0.000 0.255 160 Q C -0.147 175.873 176.000 0.034 0.000 0.920 160 Q CA -0.570 55.246 55.803 0.022 0.000 0.927 160 Q CB 2.266 31.014 28.738 0.017 0.000 1.229 160 Q HN -0.075 nan 8.270 nan 0.000 0.433 161 V N 2.053 121.987 119.914 0.033 0.000 2.811 161 V HA -0.043 4.080 4.120 0.005 0.000 0.302 161 V C 0.380 176.507 176.094 0.054 0.000 1.063 161 V CA -0.266 62.067 62.300 0.056 0.000 1.088 161 V CB 0.973 32.815 31.823 0.032 0.000 0.982 161 V HN 0.663 nan 8.190 nan 0.000 0.485 162 D N 3.165 123.609 120.400 0.073 0.000 2.339 162 D HA 0.201 4.844 4.640 0.005 0.000 0.256 162 D C 0.402 176.756 176.300 0.090 0.000 1.214 162 D CA 0.252 54.292 54.000 0.067 0.000 0.877 162 D CB 0.714 41.549 40.800 0.058 0.000 1.111 162 D HN 0.434 nan 8.370 nan 0.000 0.478 163 L N 2.802 124.072 121.223 0.079 0.000 2.808 163 L HA 0.054 4.397 4.340 0.005 0.000 0.246 163 L C 1.960 178.908 176.870 0.129 0.000 1.153 163 L CA -0.036 54.869 54.840 0.107 0.000 0.956 163 L CB 0.092 42.172 42.059 0.036 0.000 1.270 163 L HN 0.381 nan 8.230 nan 0.000 0.528 164 S N -1.821 113.936 115.700 0.095 0.000 2.507 164 S HA -0.059 4.414 4.470 0.005 0.000 0.235 164 S C 1.459 176.117 174.600 0.096 0.000 0.988 164 S CA 0.911 59.160 58.200 0.082 0.000 0.944 164 S CB -0.040 63.193 63.200 0.055 0.000 0.762 164 S HN 0.288 nan 8.310 nan 0.000 0.526 165 S N -0.337 115.435 115.700 0.119 0.000 2.629 165 S HA 0.309 4.782 4.470 0.005 0.000 0.236 165 S C -0.247 174.435 174.600 0.136 0.000 1.010 165 S CA -0.726 57.537 58.200 0.104 0.000 0.981 165 S CB -0.170 63.073 63.200 0.072 0.000 0.919 165 S HN 0.631 nan 8.310 nan 0.000 0.514 166 Y N 2.910 123.258 120.300 0.081 0.000 2.632 166 Y HA 0.120 4.672 4.550 0.004 0.000 0.329 166 Y C 0.095 176.077 175.900 0.137 0.000 1.174 166 Y CA -0.751 57.411 58.100 0.103 0.000 1.469 166 Y CB 0.080 38.587 38.460 0.078 0.000 1.242 166 Y HN 0.282 nan 8.280 nan 0.000 0.540 167 Y N 6.748 126.747 120.300 -0.501 0.000 2.713 167 Y HA 0.170 4.722 4.550 0.003 0.000 0.341 167 Y C 0.999 176.819 175.900 -0.134 0.000 1.167 167 Y CA -0.328 57.596 58.100 -0.292 0.000 1.503 167 Y CB 0.353 38.618 38.460 -0.324 0.000 1.199 167 Y HN 0.816 nan 8.280 nan 0.000 0.525 168 A N 3.626 126.293 122.820 -0.255 0.000 1.908 168 A HA -0.160 4.162 4.320 0.005 0.000 0.218 168 A C 2.008 179.326 177.584 -0.443 0.000 1.181 168 A CA 1.968 53.873 52.037 -0.220 0.000 0.627 168 A CB -0.655 18.271 19.000 -0.124 0.000 0.818 168 A HN 0.674 nan 8.150 nan 0.000 0.445 169 S N 0.113 115.212 115.700 -1.001 0.000 2.679 169 S HA 0.193 4.666 4.470 0.005 0.000 0.233 169 S C 0.738 174.931 174.600 -0.678 0.000 0.951 169 S CA 0.246 57.989 58.200 -0.762 0.000 0.973 169 S CB -0.433 62.438 63.200 -0.547 0.000 0.778 169 S HN 0.557 nan 8.310 nan 0.000 0.477 170 S N 1.541 116.896 115.700 -0.574 0.000 2.569 170 S HA 0.074 4.547 4.470 0.005 0.000 0.274 170 S C 1.435 175.992 174.600 -0.072 0.000 1.353 170 S CA -0.177 57.983 58.200 -0.067 0.000 1.023 170 S CB 0.423 63.655 63.200 0.054 0.000 0.876 170 S HN 0.229 nan 8.310 nan 0.000 0.540 171 K N 1.620 121.951 120.400 -0.114 0.000 2.283 171 K HA -0.012 4.310 4.320 0.005 0.000 0.202 171 K C -0.401 175.811 176.600 -0.646 0.000 1.048 171 K CA 1.046 57.077 56.287 -0.426 0.000 0.948 171 K CB -0.136 31.996 32.500 -0.612 0.000 0.742 171 K HN 0.645 nan 8.250 nan 0.000 0.458 172 Y N 1.342 121.741 120.300 0.166 0.000 2.393 172 Y HA 0.192 4.744 4.550 0.002 0.000 0.341 172 Y C 0.177 176.221 175.900 0.241 0.000 0.988 172 Y CA -1.468 56.763 58.100 0.219 0.000 1.078 172 Y CB 1.222 39.831 38.460 0.250 0.000 1.203 172 Y HN -0.018 nan 8.280 nan 0.000 0.453 173 E N 2.662 123.036 120.200 0.290 0.000 2.214 173 E HA 0.515 4.868 4.350 0.005 0.000 0.274 173 E C -1.029 175.616 176.600 0.075 0.000 0.977 173 E CA -0.812 55.675 56.400 0.145 0.000 0.827 173 E CB 1.590 31.344 29.700 0.090 0.000 1.130 173 E HN 0.357 nan 8.360 nan 0.000 0.394 174 I N 3.753 124.233 120.570 -0.149 0.000 2.342 174 I HA 0.051 4.224 4.170 0.005 0.000 0.291 174 I C 1.003 177.092 176.117 -0.047 0.000 1.010 174 I CA -0.351 60.864 61.300 -0.142 0.000 1.308 174 I CB 0.792 38.564 38.000 -0.380 0.000 1.400 174 I HN 0.786 nan 8.210 nan 0.000 0.488 175 L N 4.169 125.401 121.223 0.015 0.000 2.253 175 L HA 0.087 4.429 4.340 0.005 0.000 0.205 175 L C 0.712 177.581 176.870 -0.003 0.000 1.078 175 L CA 0.546 55.391 54.840 0.008 0.000 0.805 175 L CB -0.008 42.061 42.059 0.017 0.000 0.963 175 L HN 0.803 nan 8.230 nan 0.000 0.459 176 S N -0.792 114.910 115.700 0.003 0.000 2.543 176 S HA 0.762 5.235 4.470 0.005 0.000 0.274 176 S C -1.169 173.430 174.600 -0.001 0.000 1.149 176 S CA -0.339 57.859 58.200 -0.002 0.000 0.866 176 S CB 2.292 65.494 63.200 0.004 0.000 1.111 176 S HN 0.082 nan 8.310 nan 0.000 0.457 177 A N 1.920 124.733 122.820 -0.013 0.000 2.442 177 A HA 0.772 5.095 4.320 0.005 0.000 0.284 177 A C -0.464 177.111 177.584 -0.016 0.000 1.058 177 A CA -0.555 51.470 52.037 -0.020 0.000 0.738 177 A CB 1.482 20.460 19.000 -0.036 0.000 1.242 177 A HN 0.852 nan 8.150 nan 0.000 0.421 178 T N 2.378 116.919 114.554 -0.023 0.000 2.887 178 T HA 0.596 4.949 4.350 0.005 0.000 0.288 178 T C -0.666 174.019 174.700 -0.025 0.000 1.021 178 T CA -0.419 61.673 62.100 -0.013 0.000 1.000 178 T CB 1.469 70.334 68.868 -0.005 0.000 1.034 178 T HN 0.724 nan 8.240 nan 0.000 0.467 179 Q N 0.778 120.584 119.800 0.009 0.000 2.394 179 Q HA 0.594 4.937 4.340 0.005 0.000 0.261 179 Q C -1.032 174.996 176.000 0.046 0.000 1.023 179 Q CA -1.005 54.823 55.803 0.041 0.000 0.720 179 Q CB 0.778 29.596 28.738 0.135 0.000 1.241 179 Q HN 0.618 nan 8.270 nan 0.000 0.483 180 T N -0.313 114.262 114.554 0.035 0.000 2.848 180 T HA 0.455 4.808 4.350 0.005 0.000 0.285 180 T C -0.332 174.392 174.700 0.039 0.000 0.995 180 T CA -0.957 61.163 62.100 0.033 0.000 0.970 180 T CB 1.996 70.877 68.868 0.021 0.000 0.976 180 T HN 0.628 nan 8.240 nan 0.000 0.441 181 R N 2.335 122.858 120.500 0.039 0.000 2.489 181 R HA 0.281 4.624 4.340 0.005 0.000 0.287 181 R C -0.299 176.020 176.300 0.033 0.000 1.053 181 R CA 0.050 56.173 56.100 0.039 0.000 1.036 181 R CB 0.344 30.664 30.300 0.033 0.000 0.966 181 R HN 0.881 nan 8.270 nan 0.000 0.432 182 Q N 1.758 121.580 119.800 0.037 0.000 2.418 182 Q HA 0.460 4.803 4.340 0.005 0.000 0.282 182 Q C -1.583 174.441 176.000 0.041 0.000 1.044 182 Q CA -1.075 54.749 55.803 0.035 0.000 0.813 182 Q CB 2.219 30.979 28.738 0.036 0.000 1.428 182 Q HN 0.372 nan 8.270 nan 0.000 0.402 183 V N 1.300 121.230 119.914 0.027 0.000 2.409 183 V HA 0.505 4.628 4.120 0.005 0.000 0.291 183 V C -1.312 174.784 176.094 0.002 0.000 1.020 183 V CA -0.014 62.292 62.300 0.010 0.000 0.848 183 V CB 1.567 33.371 31.823 -0.031 0.000 0.990 183 V HN 0.767 nan 8.190 nan 0.000 0.430 184 Q N 3.974 123.774 119.800 0.000 0.000 2.416 184 Q HA 0.582 4.925 4.340 0.005 0.000 0.279 184 Q C -1.450 174.410 176.000 -0.232 0.000 1.101 184 Q CA -0.641 55.102 55.803 -0.099 0.000 0.830 184 Q CB 2.670 31.304 28.738 -0.172 0.000 1.402 184 Q HN 0.954 nan 8.270 nan 0.000 0.445 185 H N -0.634 118.273 119.070 -0.272 0.000 2.529 185 H HA 0.564 5.122 4.556 0.005 0.000 0.348 185 H C -1.113 173.907 175.328 -0.514 0.000 1.152 185 H CA -0.174 55.761 56.048 -0.187 0.000 1.202 185 H CB 1.170 30.881 29.762 -0.085 0.000 1.562 185 H HN 0.382 nan 8.280 nan 0.000 0.515 186 Y N -0.524 119.808 120.300 0.053 0.000 2.570 186 Y HA 0.174 4.726 4.550 0.004 0.000 0.345 186 Y C 1.315 177.186 175.900 -0.048 0.000 1.014 186 Y CA -0.783 57.273 58.100 -0.074 0.000 1.063 186 Y CB 2.062 40.360 38.460 -0.270 0.000 1.272 186 Y HN 0.633 nan 8.280 nan 0.000 0.477 187 S N -0.052 115.693 115.700 0.075 0.000 2.383 187 S HA -0.251 4.222 4.470 0.005 0.000 0.229 187 S C 2.038 176.646 174.600 0.013 0.000 1.030 187 S CA 1.783 59.999 58.200 0.027 0.000 1.002 187 S CB -0.615 62.590 63.200 0.010 0.000 0.829 187 S HN 0.922 nan 8.310 nan 0.000 0.467 188 C N 1.101 120.390 119.300 -0.018 0.000 2.432 188 C HA 0.084 4.546 4.460 0.005 0.000 0.277 188 C C 1.298 176.279 174.990 -0.015 0.000 1.249 188 C CA -1.079 57.908 59.018 -0.053 0.000 1.725 188 C CB -1.636 26.014 27.740 -0.151 0.000 2.028 188 C HN 0.527 nan 8.230 nan 0.000 0.477 189 C N 1.136 120.447 119.300 0.019 0.000 2.507 189 C HA 0.581 5.044 4.460 0.005 0.000 0.319 189 C C -0.915 174.181 174.990 0.176 0.000 1.208 189 C CA -0.635 58.438 59.018 0.093 0.000 1.619 189 C CB 1.350 29.151 27.740 0.101 0.000 2.230 189 C HN 0.439 nan 8.230 nan 0.000 0.492 190 P HA 0.042 nan 4.420 nan 0.000 0.224 190 P C 0.060 177.550 177.300 0.317 0.000 1.159 190 P CA 0.805 64.036 63.100 0.218 0.000 0.824 190 P CB 0.363 32.154 31.700 0.152 0.000 0.833 191 E N 2.203 122.581 120.200 0.297 0.000 2.383 191 E HA 0.184 4.536 4.350 0.005 0.000 0.264 191 E C -2.135 174.502 176.600 0.061 0.000 1.050 191 E CA -1.919 54.639 56.400 0.264 0.000 0.896 191 E CB -0.120 29.735 29.700 0.258 0.000 0.982 191 E HN 0.252 nan 8.360 nan 0.000 0.424 192 P HA 0.065 nan 4.420 nan 0.000 0.282 192 P C -1.363 175.794 177.300 -0.238 0.000 1.262 192 P CA -0.008 62.791 63.100 -0.502 0.000 0.773 192 P CB 0.317 31.676 31.700 -0.569 0.000 0.879 193 Y N 2.987 123.213 120.300 -0.125 0.000 2.310 193 Y HA 0.403 4.955 4.550 0.005 0.000 0.326 193 Y C 1.053 176.987 175.900 0.058 0.000 1.151 193 Y CA -0.440 57.678 58.100 0.029 0.000 1.195 193 Y CB 1.044 39.598 38.460 0.156 0.000 1.210 193 Y HN 0.322 nan 8.280 nan 0.000 0.483 194 I N 1.481 122.144 120.570 0.156 0.000 2.562 194 I HA 0.719 4.892 4.170 0.005 0.000 0.301 194 I C -1.214 174.995 176.117 0.153 0.000 1.003 194 I CA -0.374 60.992 61.300 0.110 0.000 1.127 194 I CB 2.051 40.061 38.000 0.016 0.000 1.304 194 I HN 0.706 nan 8.210 nan 0.000 0.446 195 D N 3.811 124.274 120.400 0.104 0.000 2.570 195 D HA 0.580 5.222 4.640 0.005 0.000 0.244 195 D C -1.633 174.696 176.300 0.048 0.000 1.178 195 D CA -0.777 53.246 54.000 0.038 0.000 0.881 195 D CB 2.011 42.771 40.800 -0.066 0.000 1.453 195 D HN 0.385 nan 8.370 nan 0.000 0.447 196 V N 1.317 121.273 119.914 0.071 0.000 2.357 196 V HA 0.408 4.531 4.120 0.005 0.000 0.284 196 V C -0.524 175.630 176.094 0.099 0.000 1.018 196 V CA -0.794 61.573 62.300 0.112 0.000 0.841 196 V CB 0.895 32.829 31.823 0.184 0.000 0.991 196 V HN 0.621 nan 8.190 nan 0.000 0.437 197 N N 4.323 123.048 118.700 0.042 0.000 2.414 197 N HA 0.310 5.053 4.740 0.005 0.000 0.256 197 N C -0.828 174.658 175.510 -0.041 0.000 1.029 197 N CA -0.381 52.665 53.050 -0.006 0.000 0.948 197 N CB 1.215 39.699 38.487 -0.005 0.000 1.102 197 N HN 0.573 nan 8.380 nan 0.000 0.496 198 L N 5.369 126.526 121.223 -0.111 0.000 2.268 198 L HA 0.454 4.797 4.340 0.005 0.000 0.289 198 L C -1.229 175.544 176.870 -0.162 0.000 1.064 198 L CA -0.371 54.331 54.840 -0.230 0.000 0.824 198 L CB 0.612 42.390 42.059 -0.469 0.000 1.202 198 L HN 0.281 nan 8.230 nan 0.000 0.433 199 V N 6.081 125.939 119.914 -0.093 0.000 2.409 199 V HA 0.551 4.674 4.120 0.005 0.000 0.291 199 V C -0.503 175.586 176.094 -0.007 0.000 1.020 199 V CA -0.610 61.672 62.300 -0.030 0.000 0.848 199 V CB 1.697 33.516 31.823 -0.007 0.000 0.990 199 V HN 0.553 nan 8.190 nan 0.000 0.430 200 V N 5.548 125.494 119.914 0.053 0.000 2.577 200 V HA 0.604 4.727 4.120 0.005 0.000 0.303 200 V C -0.530 175.694 176.094 0.218 0.000 1.042 200 V CA -0.628 61.733 62.300 0.101 0.000 0.872 200 V CB 1.705 33.567 31.823 0.064 0.000 0.998 200 V HN 0.882 nan 8.190 nan 0.000 0.423 201 K N 6.624 127.114 120.400 0.151 0.000 2.240 201 K HA 0.628 4.951 4.320 0.005 0.000 0.271 201 K C -1.319 175.395 176.600 0.191 0.000 1.018 201 K CA -0.428 55.922 56.287 0.106 0.000 0.874 201 K CB 1.112 33.628 32.500 0.025 0.000 1.098 201 K HN 0.755 nan 8.250 nan 0.000 0.458 202 F N 1.580 121.529 119.950 -0.001 0.000 2.685 202 F HA 0.629 5.157 4.527 0.003 0.000 0.315 202 F C -1.138 174.694 175.800 0.053 0.000 1.126 202 F CA -1.232 56.780 58.000 0.020 0.000 0.950 202 F CB 1.045 40.065 39.000 0.032 0.000 1.360 202 F HN 0.540 nan 8.300 nan 0.000 0.469 203 R N 0.007 120.658 120.500 0.252 0.000 2.781 203 R HA 0.469 4.812 4.340 0.005 0.000 0.269 203 R C -1.621 174.900 176.300 0.369 0.000 1.025 203 R CA -0.955 55.252 56.100 0.179 0.000 0.914 203 R CB 1.678 32.014 30.300 0.061 0.000 1.236 203 R HN 0.781 nan 8.270 nan 0.000 0.465 204 E N 1.744 122.124 120.200 0.299 0.000 2.376 204 E HA 0.019 4.372 4.350 0.005 0.000 0.266 204 E C -0.484 176.155 176.600 0.065 0.000 1.009 204 E CA 0.001 56.510 56.400 0.180 0.000 0.902 204 E CB 0.939 30.707 29.700 0.114 0.000 0.972 204 E HN 0.208 nan 8.360 nan 0.000 0.439 205 R N 3.400 123.894 120.500 -0.012 0.000 2.340 205 R HA 0.114 4.457 4.340 0.005 0.000 0.300 205 R C -0.070 176.213 176.300 -0.029 0.000 1.069 205 R CA -0.334 55.760 56.100 -0.010 0.000 0.984 205 R CB 0.582 30.866 30.300 -0.027 0.000 1.003 205 R HN 0.424 nan 8.270 nan 0.000 0.459 206 R N 2.197 122.690 120.500 -0.012 0.000 2.389 206 R HA 0.153 4.495 4.340 0.005 0.000 0.295 206 R C -0.030 176.256 176.300 -0.023 0.000 1.075 206 R CA -0.206 55.885 56.100 -0.015 0.000 1.005 206 R CB 1.233 31.530 30.300 -0.006 0.000 0.987 206 R HN 0.683 nan 8.270 nan 0.000 0.452 207 A N 1.924 124.729 122.820 -0.025 0.000 2.547 207 A HA 0.403 4.726 4.320 0.005 0.000 0.233 207 A C 0.551 178.122 177.584 -0.021 0.000 1.067 207 A CA 0.871 52.892 52.037 -0.026 0.000 0.763 207 A CB 0.219 19.206 19.000 -0.022 0.000 1.007 207 A HN 0.855 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