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 1osp_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TCSVTGEPIT SGFWDWIRKF PGNKLEFMGY DATA SEQUENCE IRYGGGTYYN PSLKSPISIT RDTSKNHYYL QLNSVVTEDT ATYYCARSRD DATA SEQUENCE YYGSSGFAFW GEGTLVTVSA AKTTPPSVYP LAPGCGDTTG SSVTLGcLVK DATA SEQUENCE GYFPESVTVT WNSGSLSSSV HTFPALLQSG LYTMSSSVTV PSSTWPSQTV DATA SEQUENCE TcSVAHPASS TTVDKKLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.535 176.600 -0.108 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.077 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 V N -0.298 119.466 119.914 -0.250 0.000 2.901 2 V HA 0.149 nan 4.120 nan 0.000 0.307 2 V C -0.736 175.331 176.094 -0.045 0.000 1.084 2 V CA 0.044 62.258 62.300 -0.144 0.000 1.184 2 V CB 0.365 32.077 31.823 -0.185 0.000 0.941 2 V HN 0.494 8.423 8.190 -0.435 0.000 0.493 3 Q N 2.555 122.380 119.800 0.043 0.000 2.305 3 Q HA 0.427 nan 4.340 nan 0.000 0.271 3 Q C -1.992 174.068 176.000 0.100 0.000 1.046 3 Q CA -1.338 54.514 55.803 0.082 0.000 0.798 3 Q CB 3.756 32.528 28.738 0.057 0.000 1.286 3 Q HN 0.237 8.536 8.270 0.048 0.000 0.435 4 L N 2.644 123.943 121.223 0.127 0.000 2.362 4 L HA 0.738 nan 4.340 nan 0.000 0.271 4 L C -1.725 175.183 176.870 0.063 0.000 1.002 4 L CA -0.943 53.959 54.840 0.105 0.000 0.818 4 L CB 1.958 44.112 42.059 0.160 0.000 1.298 4 L HN 0.490 8.810 8.230 0.151 0.000 0.420 5 Q N 0.752 120.548 119.800 -0.007 0.000 2.263 5 Q HA 0.235 nan 4.340 nan 0.000 0.262 5 Q C -1.830 174.141 176.000 -0.048 0.000 0.984 5 Q CA -0.739 55.057 55.803 -0.011 0.000 0.813 5 Q CB 3.400 32.126 28.738 -0.021 0.000 1.299 5 Q HN 0.234 8.470 8.270 -0.056 0.000 0.428 6 E N 6.358 126.561 120.200 0.006 0.000 2.313 6 E HA 0.520 nan 4.350 nan 0.000 0.272 6 E C -1.116 175.494 176.600 0.018 0.000 1.038 6 E CA -0.275 56.159 56.400 0.056 0.000 0.863 6 E CB 1.259 31.047 29.700 0.147 0.000 1.060 6 E HN 0.444 8.823 8.360 0.032 0.000 0.402 7 S N 1.675 117.384 115.700 0.014 0.000 2.540 7 S HA 0.370 nan 4.470 nan 0.000 0.275 7 S C -1.626 172.953 174.600 -0.035 0.000 1.123 7 S CA -0.990 57.198 58.200 -0.021 0.000 0.907 7 S CB 2.503 65.681 63.200 -0.036 0.000 1.081 7 S HN 0.498 8.839 8.310 0.052 0.000 0.476 8 G N 0.086 108.850 108.800 -0.059 0.000 2.325 8 G HA2 0.030 nan 3.960 nan 0.000 0.297 8 G HA3 0.030 nan 3.960 nan 0.000 0.297 8 G C -3.116 171.728 174.900 -0.093 0.000 1.448 8 G CA -0.514 44.531 45.100 -0.092 0.000 0.838 8 G HN 0.057 8.315 8.290 -0.054 0.000 0.579 9 P HA 0.244 nan 4.420 nan 0.000 0.271 9 P C -0.728 176.518 177.300 -0.090 0.000 1.218 9 P CA -0.497 62.550 63.100 -0.088 0.000 0.780 9 P CB 1.270 32.921 31.700 -0.082 0.000 0.901 10 S N -0.015 115.637 115.700 -0.081 0.000 2.527 10 S HA -0.097 nan 4.470 nan 0.000 0.222 10 S C -1.083 173.484 174.600 -0.055 0.000 0.985 10 S CA 0.736 58.891 58.200 -0.076 0.000 0.921 10 S CB 0.359 63.503 63.200 -0.094 0.000 0.772 10 S HN 0.041 8.301 8.310 -0.083 0.000 0.529 11 L N 0.075 121.276 121.223 -0.038 0.000 2.438 11 L HA 0.569 nan 4.340 nan 0.000 0.270 11 L C -2.000 174.877 176.870 0.011 0.000 0.972 11 L CA -0.526 54.322 54.840 0.012 0.000 0.831 11 L CB 2.810 44.901 42.059 0.053 0.000 1.273 11 L HN -0.832 7.324 8.230 -0.048 0.046 0.405 12 V N 7.411 127.339 119.914 0.024 0.000 2.686 12 V HA 0.454 nan 4.120 nan 0.000 0.306 12 V C -2.219 173.894 176.094 0.032 0.000 1.065 12 V CA -1.887 60.415 62.300 0.004 0.000 0.894 12 V CB 4.291 36.089 31.823 -0.042 0.000 1.004 12 V HN 0.801 9.020 8.190 0.048 0.000 0.424 13 K N 7.999 128.413 120.400 0.023 0.000 2.237 13 K HA 0.402 nan 4.320 nan 0.000 0.270 13 K C -2.383 174.225 176.600 0.015 0.000 1.015 13 K CA -2.344 53.960 56.287 0.027 0.000 0.949 13 K CB -0.121 32.389 32.500 0.017 0.000 0.976 13 K HN 0.295 8.552 8.250 0.011 0.000 0.472 14 P HA -0.226 nan 4.420 nan 0.000 0.268 14 P C -0.681 176.619 177.300 -0.000 0.000 1.208 14 P CA 1.187 64.295 63.100 0.012 0.000 0.777 14 P CB 0.071 31.779 31.700 0.014 0.000 0.875 15 S N -3.607 112.090 115.700 -0.005 0.000 2.261 15 S HA -0.521 nan 4.470 nan 0.000 0.247 15 S C -0.001 174.587 174.600 -0.020 0.000 1.195 15 S CA 1.282 59.475 58.200 -0.012 0.000 1.464 15 S CB -1.015 62.179 63.200 -0.011 0.000 1.835 15 S HN 0.700 9.009 8.310 -0.002 0.000 0.598 16 Q N 1.828 121.615 119.800 -0.021 0.000 2.237 16 Q HA 0.126 nan 4.340 nan 0.000 0.219 16 Q C -0.412 175.559 176.000 -0.048 0.000 0.999 16 Q CA -0.379 55.405 55.803 -0.033 0.000 0.959 16 Q CB 1.427 30.147 28.738 -0.030 0.000 1.173 16 Q HN -0.465 7.683 8.270 -0.014 0.114 0.527 17 T N 1.336 115.853 114.554 -0.063 0.000 2.795 17 T HA 0.444 nan 4.350 nan 0.000 0.282 17 T C -0.754 173.878 174.700 -0.113 0.000 0.980 17 T CA -0.147 61.901 62.100 -0.087 0.000 1.012 17 T CB 0.857 69.672 68.868 -0.088 0.000 0.936 17 T HN 0.173 8.378 8.240 -0.058 0.000 0.457 18 L N 7.399 128.531 121.223 -0.151 0.000 2.272 18 L HA 0.382 nan 4.340 nan 0.000 0.289 18 L C -1.829 174.885 176.870 -0.260 0.000 1.032 18 L CA -1.423 53.287 54.840 -0.217 0.000 0.810 18 L CB 1.976 43.867 42.059 -0.279 0.000 1.205 18 L HN 0.957 9.000 8.230 -0.145 0.100 0.422 19 S N 6.944 122.499 115.700 -0.241 0.000 2.502 19 S HA 0.637 nan 4.470 nan 0.000 0.304 19 S C -1.529 172.922 174.600 -0.250 0.000 1.097 19 S CA -0.578 57.484 58.200 -0.230 0.000 1.045 19 S CB 1.319 64.426 63.200 -0.156 0.000 1.019 19 S HN 0.263 8.446 8.310 -0.212 0.000 0.481 20 L N 3.785 124.823 121.223 -0.307 0.000 2.371 20 L HA 0.702 nan 4.340 nan 0.000 0.262 20 L C -1.601 175.228 176.870 -0.069 0.000 1.006 20 L CA -0.911 53.764 54.840 -0.276 0.000 0.818 20 L CB 4.593 46.326 42.059 -0.544 0.000 1.354 20 L HN 0.644 8.667 8.230 -0.345 0.000 0.415 21 T N 2.285 116.879 114.554 0.067 0.000 2.863 21 T HA 0.610 nan 4.350 nan 0.000 0.285 21 T C -2.420 172.291 174.700 0.019 0.000 1.009 21 T CA -0.218 61.941 62.100 0.099 0.000 0.989 21 T CB 2.293 71.231 68.868 0.118 0.000 1.004 21 T HN 0.613 8.871 8.240 0.030 0.000 0.455 22 C N 6.826 125.975 119.300 -0.252 0.000 2.293 22 C HA 0.692 nan 4.460 nan 0.000 0.323 22 C C -1.703 172.985 174.990 -0.502 0.000 1.240 22 C CA -2.782 55.958 59.018 -0.463 0.000 1.497 22 C CB 0.589 27.664 27.740 -1.108 0.000 2.171 22 C HN 0.905 8.891 8.230 -0.407 0.000 0.465 23 S N 9.336 124.782 115.700 -0.423 0.000 2.422 23 S HA 0.473 nan 4.470 nan 0.000 0.298 23 S C -1.825 172.675 174.600 -0.166 0.000 1.118 23 S CA 0.059 57.967 58.200 -0.488 0.000 1.083 23 S CB 0.581 63.476 63.200 -0.509 0.000 0.971 23 S HN 0.593 8.719 8.310 -0.307 0.000 0.478 24 V N 6.540 126.415 119.914 -0.065 0.000 2.435 24 V HA 0.634 nan 4.120 nan 0.000 0.290 24 V C -1.599 174.494 176.094 -0.001 0.000 1.030 24 V CA -2.088 60.201 62.300 -0.019 0.000 0.881 24 V CB 2.183 33.955 31.823 -0.085 0.000 0.983 24 V HN -0.253 7.932 8.190 -0.007 0.000 0.445 25 T N 4.016 118.580 114.554 0.017 0.000 2.916 25 T HA 0.551 nan 4.350 nan 0.000 0.292 25 T C -0.009 174.699 174.700 0.015 0.000 1.055 25 T CA -1.656 60.453 62.100 0.015 0.000 1.009 25 T CB 2.766 71.647 68.868 0.021 0.000 1.118 25 T HN 0.702 8.963 8.240 0.034 0.000 0.497 26 G N -0.576 108.228 108.800 0.007 0.000 2.179 26 G HA2 -0.268 nan 3.960 nan 0.000 0.260 26 G HA3 -0.268 nan 3.960 nan 0.000 0.260 26 G C -2.310 172.595 174.900 0.009 0.000 0.977 26 G CA 0.904 46.006 45.100 0.003 0.000 0.641 26 G HN 0.463 8.755 8.290 0.005 0.000 0.533 27 E N -1.544 118.668 120.200 0.021 0.000 2.478 27 E HA 0.202 nan 4.350 nan 0.000 0.293 27 E C -3.093 173.513 176.600 0.010 0.000 1.011 27 E CA -2.951 53.481 56.400 0.054 0.000 0.834 27 E CB 1.880 31.666 29.700 0.144 0.000 1.226 27 E HN -0.382 7.915 8.360 0.007 0.067 0.419 28 P HA 0.296 nan 4.420 nan 0.000 0.279 28 P C 0.428 177.641 177.300 -0.144 0.000 1.239 28 P CA -0.695 62.353 63.100 -0.086 0.000 0.789 28 P CB 0.992 32.664 31.700 -0.046 0.000 0.933 29 I N -4.873 115.440 120.570 -0.428 0.000 3.646 29 I HA -0.055 nan 4.170 nan 0.000 0.301 29 I C 0.071 176.032 176.117 -0.259 0.000 1.276 29 I CA 1.281 62.090 61.300 -0.818 0.000 1.254 29 I CB -0.990 36.252 38.000 -1.263 0.000 1.020 29 I HN 0.295 8.596 8.210 -0.385 -0.322 0.473 30 T N -4.126 110.377 114.554 -0.084 0.000 3.035 30 T HA -0.120 nan 4.350 nan 0.000 0.268 30 T C 0.465 175.240 174.700 0.125 0.000 1.109 30 T CA 0.915 63.006 62.100 -0.015 0.000 1.119 30 T CB -0.483 68.367 68.868 -0.029 0.000 0.900 30 T HN 0.162 8.252 8.240 -0.086 0.098 0.503 31 S N 0.817 116.644 115.700 0.213 0.000 2.536 31 S HA 0.286 nan 4.470 nan 0.000 0.298 31 S C -0.678 174.145 174.600 0.372 0.000 1.083 31 S CA -0.332 57.992 58.200 0.206 0.000 0.995 31 S CB 2.300 65.532 63.200 0.055 0.000 1.058 31 S HN -0.942 7.474 8.310 0.248 0.042 0.488 32 G N 2.653 111.512 108.800 0.100 0.000 2.698 32 G HA2 -0.363 nan 3.960 nan 0.000 0.225 32 G HA3 -0.363 nan 3.960 nan 0.000 0.225 32 G C -2.521 172.016 174.900 -0.605 0.000 1.345 32 G CA -0.410 44.565 45.100 -0.209 0.000 0.871 32 G HN 0.209 8.455 8.290 -0.073 0.000 0.540 33 F N -1.622 117.923 119.950 -0.675 0.000 2.467 33 F HA 0.456 nan 4.527 nan 0.000 0.336 33 F C -0.762 174.500 175.800 -0.897 0.000 1.123 33 F CA -1.522 56.099 58.000 -0.632 0.000 0.964 33 F CB 2.529 41.136 39.000 -0.655 0.000 1.136 33 F HN 0.035 8.057 8.300 -0.465 0.000 0.447 34 W N 3.260 124.488 121.300 -0.121 0.000 2.336 34 W HA 0.301 nan 4.660 nan 0.000 0.315 34 W C -1.391 174.998 176.519 -0.216 0.000 1.016 34 W CA -1.238 55.874 57.345 -0.388 0.000 1.318 34 W CB 0.783 29.617 29.460 -1.044 0.000 1.247 34 W HN 0.912 9.146 8.180 0.090 0.000 0.414 35 D N 2.239 122.673 120.400 0.056 0.000 2.440 35 D HA 0.686 nan 4.640 nan 0.000 0.258 35 D C -1.229 174.981 176.300 -0.151 0.000 1.092 35 D CA -0.518 53.547 54.000 0.108 0.000 1.016 35 D CB 2.677 43.541 40.800 0.106 0.000 1.141 35 D HN 0.843 9.198 8.370 -0.025 0.000 0.552 36 W N -2.662 118.656 121.300 0.029 0.000 2.715 36 W HA 0.506 nan 4.660 nan 0.000 0.331 36 W C -1.215 175.183 176.519 -0.201 0.000 1.031 36 W CA -0.798 56.539 57.345 -0.013 0.000 1.237 36 W CB 3.228 32.717 29.460 0.048 0.000 1.378 36 W HN 0.471 8.693 8.180 0.070 0.000 0.454 37 I N 2.806 123.431 120.570 0.091 0.000 2.647 37 I HA 0.751 nan 4.170 nan 0.000 0.295 37 I C -2.268 173.890 176.117 0.068 0.000 1.078 37 I CA -1.405 59.881 61.300 -0.023 0.000 1.048 37 I CB 4.654 42.545 38.000 -0.181 0.000 1.239 37 I HN 1.082 9.426 8.210 0.222 0.000 0.421 38 R N 4.033 124.450 120.500 -0.138 0.000 2.807 38 R HA 0.938 nan 4.340 nan 0.000 0.276 38 R C -2.375 173.724 176.300 -0.336 0.000 0.979 38 R CA -2.035 53.815 56.100 -0.418 0.000 0.928 38 R CB 3.782 33.496 30.300 -0.976 0.000 1.191 38 R HN 0.819 9.000 8.270 -0.149 0.000 0.471 39 K N 2.086 122.319 120.400 -0.279 0.000 2.507 39 K HA 0.452 nan 4.320 nan 0.000 0.253 39 K C -0.978 175.510 176.600 -0.186 0.000 0.969 39 K CA -1.287 54.931 56.287 -0.116 0.000 0.908 39 K CB 2.166 34.770 32.500 0.175 0.000 1.127 39 K HN 0.541 8.486 8.250 -0.327 0.109 0.437 40 F N 7.699 127.663 119.950 0.024 0.000 2.450 40 F HA 0.065 nan 4.527 nan 0.000 0.339 40 F C -0.738 175.087 175.800 0.041 0.000 1.146 40 F CA -0.518 57.495 58.000 0.022 0.000 1.267 40 F CB -1.226 37.789 39.000 0.024 0.000 1.178 40 F HN 0.842 9.082 8.300 -0.100 0.000 0.585 41 P HA -0.271 nan 4.420 nan 0.000 0.217 41 P C 0.158 177.542 177.300 0.140 0.000 1.148 41 P CA 2.017 65.219 63.100 0.169 0.000 0.834 41 P CB -0.277 31.519 31.700 0.159 0.000 0.783 42 G N -5.441 103.448 108.800 0.148 0.000 3.026 42 G HA2 -0.169 nan 3.960 nan 0.000 0.208 42 G HA3 -0.169 nan 3.960 nan 0.000 0.208 42 G C -0.269 174.696 174.900 0.109 0.000 1.169 42 G CA -0.556 44.608 45.100 0.107 0.000 0.788 42 G HN -0.304 8.073 8.290 0.185 0.024 0.533 43 N N -2.713 116.063 118.700 0.127 0.000 2.862 43 N HA -0.461 nan 4.740 nan 0.000 0.248 43 N C -1.603 173.980 175.510 0.120 0.000 1.116 43 N CA 0.786 53.900 53.050 0.106 0.000 0.727 43 N CB -0.272 38.259 38.487 0.073 0.000 1.083 43 N HN 0.138 8.400 8.380 0.148 0.206 0.555 44 K N -0.357 120.153 120.400 0.183 0.000 2.185 44 K HA 0.212 nan 4.320 nan 0.000 0.269 44 K C -1.783 174.947 176.600 0.217 0.000 0.987 44 K CA -1.020 55.395 56.287 0.214 0.000 0.865 44 K CB 1.746 34.406 32.500 0.266 0.000 1.090 44 K HN -0.786 7.602 8.250 0.230 0.000 0.450 45 L N 4.234 125.556 121.223 0.164 0.000 2.357 45 L HA 0.578 nan 4.340 nan 0.000 0.273 45 L C -0.706 176.262 176.870 0.164 0.000 1.080 45 L CA -0.813 54.105 54.840 0.130 0.000 0.803 45 L CB 1.144 43.289 42.059 0.143 0.000 1.174 45 L HN 0.400 8.722 8.230 0.154 0.000 0.443 46 E N 2.803 123.062 120.200 0.097 0.000 2.287 46 E HA 0.250 nan 4.350 nan 0.000 0.274 46 E C -1.989 174.689 176.600 0.129 0.000 0.896 46 E CA -1.551 54.940 56.400 0.152 0.000 0.788 46 E CB 4.215 34.029 29.700 0.189 0.000 1.244 46 E HN 0.242 8.611 8.360 0.015 0.000 0.408 47 F N 7.170 127.165 119.950 0.074 0.000 2.495 47 F HA 0.126 nan 4.527 nan 0.000 0.365 47 F C -1.295 174.560 175.800 0.090 0.000 1.090 47 F CA 0.826 58.858 58.000 0.053 0.000 1.235 47 F CB 0.677 39.768 39.000 0.152 0.000 1.119 47 F HN 0.571 9.105 8.300 0.389 0.000 0.562 48 M N 5.527 124.716 119.600 -0.685 0.000 2.858 48 M HA 0.219 nan 4.480 nan 0.000 0.255 48 M C -0.914 174.977 176.300 -0.682 0.000 1.336 48 M CA 1.873 56.896 55.300 -0.463 0.000 1.220 48 M CB 2.514 35.018 32.600 -0.159 0.000 1.252 48 M HN 0.726 8.571 8.290 -0.742 0.000 0.538 49 G N -6.428 101.808 108.800 -0.940 0.000 2.322 49 G HA2 0.372 nan 3.960 nan 0.000 0.295 49 G HA3 0.372 nan 3.960 nan 0.000 0.295 49 G C -3.247 171.705 174.900 0.086 0.000 1.369 49 G CA 0.602 45.458 45.100 -0.408 0.000 0.821 49 G HN -0.740 6.987 8.290 -0.938 0.000 0.536 50 Y N -4.400 116.114 120.300 0.356 0.000 2.625 50 Y HA 1.021 nan 4.550 nan 0.000 0.338 50 Y C -2.902 173.180 175.900 0.304 0.000 1.123 50 Y CA -3.034 55.290 58.100 0.374 0.000 1.046 50 Y CB 3.223 41.972 38.460 0.482 0.000 1.299 50 Y HN 0.483 8.738 8.280 -0.041 0.000 0.464 51 I N 0.535 121.452 120.570 0.578 0.000 2.608 51 I HA 0.833 nan 4.170 nan 0.000 0.295 51 I C -2.602 173.721 176.117 0.343 0.000 1.049 51 I CA -2.310 59.228 61.300 0.396 0.000 1.063 51 I CB 3.764 41.914 38.000 0.250 0.000 1.248 51 I HN 0.438 8.926 8.210 0.464 0.000 0.424 52 R N 6.032 126.673 120.500 0.236 0.000 3.404 52 R HA 0.542 nan 4.340 nan 0.000 0.243 52 R C -1.521 174.794 176.300 0.024 0.000 1.474 52 R CA -1.972 54.147 56.100 0.031 0.000 1.018 52 R CB 1.029 31.165 30.300 -0.274 0.000 1.568 52 R HN 0.738 9.050 8.270 0.235 0.099 0.498 53 Y N 1.793 122.007 120.300 -0.144 0.000 2.895 53 Y HA -0.424 nan 4.550 nan 0.000 0.334 53 Y C 1.400 177.287 175.900 -0.021 0.000 1.261 53 Y CA 2.016 60.065 58.100 -0.085 0.000 1.560 53 Y CB 0.338 38.725 38.460 -0.122 0.000 1.253 53 Y HN 0.186 8.416 8.280 -0.083 0.000 0.582 54 G N 7.228 115.536 108.800 -0.821 0.000 2.187 54 G HA2 -0.486 nan 3.960 nan 0.000 0.261 54 G HA3 -0.486 nan 3.960 nan 0.000 0.261 54 G C 0.037 174.827 174.900 -0.183 0.000 1.000 54 G CA 0.030 44.812 45.100 -0.530 0.000 0.718 54 G HN 0.926 8.606 8.290 -1.016 0.000 0.519 55 G N -2.025 106.710 108.800 -0.109 0.000 2.148 55 G HA2 -0.335 nan 3.960 nan 0.000 0.254 55 G HA3 -0.335 nan 3.960 nan 0.000 0.254 55 G C 0.363 175.296 174.900 0.056 0.000 0.981 55 G CA -0.087 45.012 45.100 -0.002 0.000 0.670 55 G HN -0.366 7.794 8.290 -0.139 0.046 0.528 56 G N -0.078 108.765 108.800 0.072 0.000 2.491 56 G HA2 -0.119 nan 3.960 nan 0.000 0.242 56 G HA3 -0.119 nan 3.960 nan 0.000 0.242 56 G C -1.915 173.080 174.900 0.159 0.000 1.266 56 G CA 0.078 45.247 45.100 0.114 0.000 0.844 56 G HN -0.528 7.744 8.290 0.044 0.044 0.571 57 T N -2.313 112.280 114.554 0.065 0.000 2.864 57 T HA 0.758 nan 4.350 nan 0.000 0.289 57 T C -2.062 172.457 174.700 -0.302 0.000 1.082 57 T CA -2.329 59.715 62.100 -0.093 0.000 1.009 57 T CB 3.143 71.838 68.868 -0.287 0.000 1.234 57 T HN -0.215 8.043 8.240 0.029 0.000 0.526 58 Y N 0.306 120.118 120.300 -0.814 0.000 2.482 58 Y HA 0.316 nan 4.550 nan 0.000 0.334 58 Y C -2.929 172.605 175.900 -0.610 0.000 1.091 58 Y CA -1.245 56.408 58.100 -0.745 0.000 1.027 58 Y CB 3.448 41.404 38.460 -0.841 0.000 1.306 58 Y HN 0.177 8.055 8.280 -0.669 0.000 0.446 59 Y N 3.919 123.654 120.300 -0.941 0.000 2.425 59 Y HA 0.275 nan 4.550 nan 0.000 0.344 59 Y C -1.172 174.264 175.900 -0.773 0.000 0.969 59 Y CA -2.700 54.998 58.100 -0.670 0.000 1.052 59 Y CB 1.970 40.246 38.460 -0.305 0.000 1.215 59 Y HN 0.028 7.685 8.280 -1.038 0.000 0.451 60 N N 3.775 122.335 118.700 -0.233 0.000 2.434 60 N HA 0.102 nan 4.740 nan 0.000 0.268 60 N C -0.252 175.264 175.510 0.010 0.000 1.256 60 N CA -1.658 51.392 53.050 -0.000 0.000 0.914 60 N CB 0.475 39.053 38.487 0.152 0.000 1.088 60 N HN 0.437 8.609 8.380 -0.176 0.102 0.478 61 P HA -0.030 nan 4.420 nan 0.000 0.226 61 P C 0.010 177.352 177.300 0.069 0.000 1.153 61 P CA 1.409 64.548 63.100 0.065 0.000 0.777 61 P CB 0.072 31.832 31.700 0.100 0.000 0.794 62 S N -1.751 114.003 115.700 0.090 0.000 2.603 62 S HA -0.098 nan 4.470 nan 0.000 0.220 62 S C 0.105 174.749 174.600 0.074 0.000 0.967 62 S CA 0.262 58.512 58.200 0.084 0.000 0.920 62 S CB 0.267 63.530 63.200 0.104 0.000 0.773 62 S HN -0.206 8.458 8.310 0.115 -0.285 0.529 63 L N 0.879 122.141 121.223 0.065 0.000 2.490 63 L HA -0.184 nan 4.340 nan 0.000 0.274 63 L C 1.000 177.894 176.870 0.040 0.000 1.201 63 L CA 0.267 55.141 54.840 0.057 0.000 0.869 63 L CB 0.360 42.433 42.059 0.024 0.000 1.123 63 L HN -0.698 7.498 8.230 0.057 0.068 0.484 64 K N 5.066 125.495 120.400 0.048 0.000 2.063 64 K HA -0.275 nan 4.320 nan 0.000 0.208 64 K C -0.342 176.268 176.600 0.016 0.000 1.048 64 K CA 2.079 58.384 56.287 0.029 0.000 0.928 64 K CB 0.308 32.825 32.500 0.030 0.000 0.713 64 K HN 0.499 8.791 8.250 0.071 0.000 0.442 65 S N -1.991 113.717 115.700 0.014 0.000 2.500 65 S HA 0.383 nan 4.470 nan 0.000 0.301 65 S C -2.441 172.134 174.600 -0.041 0.000 1.092 65 S CA -2.564 55.629 58.200 -0.011 0.000 1.030 65 S CB 1.758 64.955 63.200 -0.007 0.000 1.031 65 S HN -0.327 7.991 8.310 0.028 0.009 0.483 66 P HA 0.143 nan 4.420 nan 0.000 0.271 66 P C -1.606 175.583 177.300 -0.185 0.000 1.216 66 P CA -0.227 62.802 63.100 -0.118 0.000 0.776 66 P CB 0.523 32.168 31.700 -0.091 0.000 0.881 67 I N -4.406 115.970 120.570 -0.324 0.000 3.108 67 I HA 0.878 nan 4.170 nan 0.000 0.312 67 I C -1.828 173.883 176.117 -0.677 0.000 1.095 67 I CA -2.956 58.101 61.300 -0.405 0.000 1.000 67 I CB 4.394 42.174 38.000 -0.366 0.000 1.229 67 I HN -0.251 7.728 8.210 -0.385 0.000 0.454 68 S N -1.094 114.317 115.700 -0.483 0.000 2.540 68 S HA 0.486 nan 4.470 nan 0.000 0.275 68 S C -1.913 172.655 174.600 -0.054 0.000 1.123 68 S CA -0.978 57.007 58.200 -0.359 0.000 0.907 68 S CB 2.728 65.848 63.200 -0.132 0.000 1.081 68 S HN 0.506 8.616 8.310 -0.334 0.000 0.476 69 I N 1.913 122.644 120.570 0.270 0.000 2.465 69 I HA 0.619 nan 4.170 nan 0.000 0.291 69 I C -0.677 175.662 176.117 0.370 0.000 1.014 69 I CA -0.858 60.680 61.300 0.397 0.000 1.093 69 I CB 2.796 41.151 38.000 0.592 0.000 1.267 69 I HN 0.492 8.986 8.210 0.473 0.000 0.431 70 T N 3.880 118.667 114.554 0.387 0.000 2.864 70 T HA 0.551 nan 4.350 nan 0.000 0.289 70 T C -2.438 172.518 174.700 0.428 0.000 1.082 70 T CA -1.833 60.474 62.100 0.345 0.000 1.009 70 T CB 3.181 72.216 68.868 0.279 0.000 1.234 70 T HN 0.210 8.722 8.240 0.454 0.000 0.526 71 R N -2.463 118.237 120.500 0.334 0.000 2.764 71 R HA 0.714 nan 4.340 nan 0.000 0.270 71 R C -1.900 174.542 176.300 0.238 0.000 1.014 71 R CA -0.963 55.294 56.100 0.263 0.000 0.904 71 R CB 3.263 33.633 30.300 0.116 0.000 1.236 71 R HN 0.115 8.540 8.270 0.259 0.000 0.466 72 D N 1.585 122.088 120.400 0.171 0.000 2.375 72 D HA 0.311 nan 4.640 nan 0.000 0.259 72 D C 0.432 176.724 176.300 -0.014 0.000 1.235 72 D CA -0.732 53.336 54.000 0.114 0.000 0.924 72 D CB 2.009 42.929 40.800 0.200 0.000 1.143 72 D HN 0.476 8.902 8.370 0.094 0.000 0.529 73 T N 0.651 115.182 114.554 -0.040 0.000 2.929 73 T HA -0.192 nan 4.350 nan 0.000 0.271 73 T C 0.945 175.592 174.700 -0.089 0.000 1.085 73 T CA 2.272 64.321 62.100 -0.085 0.000 1.125 73 T CB -0.422 68.394 68.868 -0.087 0.000 0.874 73 T HN 0.377 8.606 8.240 -0.019 0.000 0.494 74 S N 0.766 116.422 115.700 -0.074 0.000 2.368 74 S HA -0.067 nan 4.470 nan 0.000 0.224 74 S C 1.247 175.770 174.600 -0.128 0.000 1.029 74 S CA 2.410 60.561 58.200 -0.080 0.000 0.988 74 S CB 0.335 63.500 63.200 -0.059 0.000 0.838 74 S HN -0.264 8.084 8.310 -0.052 -0.069 0.462 75 K N -1.826 118.460 120.400 -0.189 0.000 2.400 75 K HA -0.048 nan 4.320 nan 0.000 0.194 75 K C -0.601 175.741 176.600 -0.430 0.000 1.033 75 K CA 0.094 56.137 56.287 -0.406 0.000 1.021 75 K CB 0.738 32.867 32.500 -0.619 0.000 0.808 75 K HN -0.619 7.731 8.250 -0.142 -0.186 0.505 76 N N -1.840 116.737 118.700 -0.206 0.000 2.738 76 N HA -0.416 nan 4.740 nan 0.000 0.249 76 N C -2.106 173.452 175.510 0.080 0.000 1.047 76 N CA 1.109 54.092 53.050 -0.112 0.000 0.707 76 N CB -1.074 37.357 38.487 -0.093 0.000 0.937 76 N HN -0.087 8.019 8.380 -0.169 0.172 0.545 77 H N -3.517 115.451 119.070 -0.169 0.000 2.690 77 H HA 0.799 nan 4.556 nan 0.000 0.368 77 H C -1.677 173.415 175.328 -0.394 0.000 1.150 77 H CA -1.927 53.941 56.048 -0.300 0.000 1.174 77 H CB 3.043 32.600 29.762 -0.342 0.000 1.684 77 H HN -0.512 7.734 8.280 -0.057 0.000 0.538 78 Y N -2.632 117.378 120.300 -0.484 0.000 2.576 78 Y HA 0.824 nan 4.550 nan 0.000 0.346 78 Y C -2.927 172.732 175.900 -0.402 0.000 1.018 78 Y CA -2.924 54.949 58.100 -0.379 0.000 1.050 78 Y CB 2.800 41.217 38.460 -0.072 0.000 1.280 78 Y HN 0.327 8.306 8.280 -0.503 0.000 0.474 79 Y N -2.786 117.750 120.300 0.394 0.000 2.602 79 Y HA 0.751 nan 4.550 nan 0.000 0.342 79 Y C -1.711 174.290 175.900 0.170 0.000 1.029 79 Y CA -2.217 56.024 58.100 0.235 0.000 1.080 79 Y CB 3.727 42.238 38.460 0.085 0.000 1.284 79 Y HN 0.729 9.197 8.280 0.491 0.107 0.485 80 L N 0.109 121.235 121.223 -0.161 0.000 2.385 80 L HA 0.681 nan 4.340 nan 0.000 0.273 80 L C -2.393 174.252 176.870 -0.375 0.000 0.990 80 L CA -1.214 53.279 54.840 -0.578 0.000 0.821 80 L CB 3.855 44.922 42.059 -1.654 0.000 1.279 80 L HN 0.379 8.508 8.230 -0.168 0.000 0.412 81 Q N 6.199 125.835 119.800 -0.273 0.000 2.305 81 Q HA 0.769 nan 4.340 nan 0.000 0.271 81 Q C -2.821 173.044 176.000 -0.225 0.000 1.046 81 Q CA -1.143 54.525 55.803 -0.226 0.000 0.798 81 Q CB 4.409 33.058 28.738 -0.149 0.000 1.286 81 Q HN 0.523 8.645 8.270 -0.247 0.000 0.435 82 L N 6.030 127.129 121.223 -0.207 0.000 2.404 82 L HA 0.588 nan 4.340 nan 0.000 0.272 82 L C -2.845 173.951 176.870 -0.124 0.000 0.980 82 L CA -0.936 53.806 54.840 -0.163 0.000 0.836 82 L CB 3.274 45.245 42.059 -0.147 0.000 1.238 82 L HN 0.668 8.769 8.230 -0.216 0.000 0.408 83 N N 7.232 125.872 118.700 -0.102 0.000 2.495 83 N HA 0.286 nan 4.740 nan 0.000 0.280 83 N C -0.646 174.831 175.510 -0.056 0.000 1.168 83 N CA -0.690 52.314 53.050 -0.077 0.000 0.978 83 N CB 0.685 39.130 38.487 -0.069 0.000 1.191 83 N HN 0.056 8.372 8.380 -0.107 0.000 0.497 84 S N -2.183 113.491 115.700 -0.044 0.000 3.524 84 S HA -0.503 nan 4.470 nan 0.000 0.377 84 S C 0.279 174.867 174.600 -0.019 0.000 0.949 84 S CA 0.895 59.078 58.200 -0.029 0.000 1.264 84 S CB -1.789 61.396 63.200 -0.025 0.000 0.918 84 S HN 0.337 8.619 8.310 -0.047 0.000 0.517 85 V N -5.627 114.276 119.914 -0.020 0.000 3.139 85 V HA 0.330 nan 4.120 nan 0.000 0.307 85 V C -1.014 175.090 176.094 0.016 0.000 1.095 85 V CA -0.449 61.851 62.300 0.001 0.000 1.160 85 V CB 0.433 32.255 31.823 -0.002 0.000 1.003 85 V HN 0.037 8.208 8.190 -0.031 0.000 0.489 86 V N -3.027 116.909 119.914 0.036 0.000 3.113 86 V HA 0.649 nan 4.120 nan 0.000 0.316 86 V C 0.493 176.623 176.094 0.060 0.000 1.125 86 V CA -1.766 60.556 62.300 0.037 0.000 1.026 86 V CB 2.656 34.496 31.823 0.029 0.000 1.080 86 V HN 0.508 9.105 8.190 0.051 -0.377 0.444 87 T N -3.122 111.465 114.554 0.055 0.000 2.849 87 T HA -0.207 nan 4.350 nan 0.000 0.270 87 T C 1.452 176.209 174.700 0.095 0.000 1.066 87 T CA 3.087 65.232 62.100 0.075 0.000 1.130 87 T CB -0.446 68.457 68.868 0.057 0.000 0.864 87 T HN 0.442 8.705 8.240 0.039 0.000 0.481 88 E N 0.140 120.385 120.200 0.075 0.000 2.516 88 E HA -0.061 nan 4.350 nan 0.000 0.199 88 E C 0.329 177.043 176.600 0.191 0.000 1.069 88 E CA 1.166 57.609 56.400 0.072 0.000 0.876 88 E CB -1.217 28.480 29.700 -0.005 0.000 0.843 88 E HN 0.386 8.742 8.360 0.054 0.037 0.530 89 D N -1.036 119.489 120.400 0.208 0.000 2.328 89 D HA 0.173 nan 4.640 nan 0.000 0.221 89 D C -0.727 175.765 176.300 0.321 0.000 1.072 89 D CA 0.323 54.498 54.000 0.291 0.000 0.850 89 D CB 0.485 41.407 40.800 0.204 0.000 0.922 89 D HN -0.133 8.139 8.370 0.152 0.189 0.516 90 T N 3.721 118.439 114.554 0.273 0.000 2.817 90 T HA -0.007 nan 4.350 nan 0.000 0.295 90 T C -1.496 173.351 174.700 0.245 0.000 0.958 90 T CA 2.315 64.561 62.100 0.243 0.000 1.157 90 T CB -0.392 68.599 68.868 0.204 0.000 0.898 90 T HN -0.664 7.639 8.240 0.242 0.082 0.536 91 A N 7.000 129.923 122.820 0.172 0.000 2.456 91 A HA 0.325 nan 4.320 nan 0.000 0.294 91 A C -1.982 175.579 177.584 -0.039 0.000 1.057 91 A CA 0.016 52.030 52.037 -0.039 0.000 0.623 91 A CB 2.415 21.137 19.000 -0.464 0.000 1.338 91 A HN 0.278 8.575 8.150 0.245 0.000 0.464 92 T N 1.664 116.121 114.554 -0.162 0.000 2.743 92 T HA 0.677 nan 4.350 nan 0.000 0.292 92 T C -0.757 173.745 174.700 -0.329 0.000 0.972 92 T CA 0.037 62.032 62.100 -0.174 0.000 0.967 92 T CB -0.112 68.634 68.868 -0.203 0.000 0.926 92 T HN 0.027 8.154 8.240 -0.188 0.000 0.459 93 Y N 6.943 127.106 120.300 -0.229 0.000 2.313 93 Y HA 0.415 nan 4.550 nan 0.000 0.332 93 Y C -0.999 174.846 175.900 -0.092 0.000 1.071 93 Y CA -1.214 56.846 58.100 -0.068 0.000 1.169 93 Y CB 1.374 39.831 38.460 -0.005 0.000 1.192 93 Y HN 0.845 9.232 8.280 0.178 0.000 0.487 94 Y N 1.197 121.689 120.300 0.320 0.000 2.462 94 Y HA 0.493 nan 4.550 nan 0.000 0.346 94 Y C -1.301 174.633 175.900 0.056 0.000 0.976 94 Y CA -1.590 56.654 58.100 0.241 0.000 1.044 94 Y CB 3.652 42.304 38.460 0.320 0.000 1.230 94 Y HN 0.967 9.394 8.280 0.414 0.101 0.455 95 C N -0.980 118.294 119.300 -0.043 0.000 2.391 95 C HA 0.992 nan 4.460 nan 0.000 0.339 95 C C -1.910 172.961 174.990 -0.198 0.000 1.205 95 C CA -4.135 54.571 59.018 -0.520 0.000 1.937 95 C CB 2.311 29.444 27.740 -1.011 0.000 2.341 95 C HN 0.607 9.222 8.230 0.094 -0.329 0.516 96 A N 0.280 122.957 122.820 -0.238 0.000 2.604 96 A HA 0.661 nan 4.320 nan 0.000 0.295 96 A C -2.905 174.567 177.584 -0.186 0.000 1.067 96 A CA -0.308 51.558 52.037 -0.284 0.000 0.683 96 A CB 2.931 21.386 19.000 -0.909 0.000 1.281 96 A HN 0.375 8.391 8.150 -0.225 0.000 0.407 97 R N 0.257 120.645 120.500 -0.187 0.000 2.407 97 R HA 0.562 nan 4.340 nan 0.000 0.303 97 R C -0.509 175.624 176.300 -0.277 0.000 0.981 97 R CA -2.721 53.098 56.100 -0.469 0.000 0.905 97 R CB 2.307 32.202 30.300 -0.675 0.000 1.099 97 R HN 0.449 8.675 8.270 -0.073 0.000 0.459 98 S N 6.415 121.923 115.700 -0.320 0.000 2.576 98 S HA -0.058 nan 4.470 nan 0.000 0.272 98 S C 0.240 174.649 174.600 -0.319 0.000 1.352 98 S CA 1.354 59.384 58.200 -0.284 0.000 1.021 98 S CB 0.500 63.490 63.200 -0.351 0.000 0.887 98 S HN 0.458 8.510 8.310 -0.429 0.000 0.542 99 R N 1.316 121.625 120.500 -0.318 0.000 2.073 99 R HA -0.252 nan 4.340 nan 0.000 0.234 99 R C -0.010 176.116 176.300 -0.290 0.000 1.134 99 R CA 2.822 58.766 56.100 -0.261 0.000 0.952 99 R CB 0.655 30.808 30.300 -0.245 0.000 0.850 99 R HN 0.566 8.517 8.270 -0.378 0.092 0.433 100 D N -2.289 117.936 120.400 -0.291 0.000 2.272 100 D HA 0.156 nan 4.640 nan 0.000 0.247 100 D C -0.108 176.030 176.300 -0.269 0.000 0.990 100 D CA -0.832 53.031 54.000 -0.228 0.000 0.931 100 D CB 1.210 41.963 40.800 -0.078 0.000 1.195 100 D HN -0.375 7.814 8.370 -0.302 0.000 0.477 101 Y N -1.650 118.667 120.300 0.029 0.000 2.546 101 Y HA -0.138 nan 4.550 nan 0.000 0.287 101 Y C -0.511 175.179 175.900 -0.351 0.000 1.158 101 Y CA 1.432 59.440 58.100 -0.154 0.000 1.307 101 Y CB 0.861 39.200 38.460 -0.202 0.000 1.036 101 Y HN 0.140 8.493 8.280 0.121 0.000 0.532 102 Y N -3.412 117.035 120.300 0.246 0.000 2.625 102 Y HA -0.019 nan 4.550 nan 0.000 0.338 102 Y C -0.491 175.482 175.900 0.122 0.000 1.123 102 Y CA -1.112 57.128 58.100 0.233 0.000 1.046 102 Y CB 2.175 40.697 38.460 0.103 0.000 1.299 102 Y HN -0.839 7.572 8.280 0.306 0.053 0.464 103 G N 0.096 109.038 108.800 0.238 0.000 2.697 103 G HA2 -0.293 nan 3.960 nan 0.000 0.240 103 G HA3 -0.293 nan 3.960 nan 0.000 0.240 103 G C -1.482 173.265 174.900 -0.255 0.000 1.346 103 G CA -0.501 44.598 45.100 -0.002 0.000 0.887 103 G HN -0.090 8.407 8.290 0.346 0.000 0.569 104 S N 1.494 117.035 115.700 -0.264 0.000 2.442 104 S HA 0.355 nan 4.470 nan 0.000 0.297 104 S C -0.880 173.505 174.600 -0.359 0.000 1.131 104 S CA -0.031 57.939 58.200 -0.383 0.000 1.092 104 S CB 0.614 63.637 63.200 -0.295 0.000 0.998 104 S HN 0.110 8.313 8.310 -0.178 0.000 0.478 105 S N 3.673 119.088 115.700 -0.475 0.000 2.688 105 S HA 0.313 nan 4.470 nan 0.000 0.275 105 S C -0.906 173.326 174.600 -0.612 0.000 1.175 105 S CA -0.689 57.254 58.200 -0.430 0.000 0.818 105 S CB 1.416 64.410 63.200 -0.344 0.000 1.157 105 S HN 0.071 8.016 8.310 -0.608 0.000 0.482 106 G N -0.690 107.790 108.800 -0.534 0.000 2.588 106 G HA2 0.101 nan 3.960 nan 0.000 0.278 106 G HA3 0.101 nan 3.960 nan 0.000 0.278 106 G C -2.609 171.820 174.900 -0.784 0.000 1.307 106 G CA -0.972 43.714 45.100 -0.691 0.000 1.016 106 G HN 0.058 8.120 8.290 -0.381 0.000 0.503 107 F N -1.814 118.053 119.950 -0.137 0.000 2.334 107 F HA 0.312 nan 4.527 nan 0.000 0.367 107 F C -0.519 175.217 175.800 -0.107 0.000 1.115 107 F CA -1.842 55.996 58.000 -0.269 0.000 1.116 107 F CB -0.279 38.391 39.000 -0.550 0.000 1.230 107 F HN 0.094 8.176 8.300 -0.364 0.000 0.484 108 A N 6.428 129.187 122.820 -0.102 0.000 1.935 108 A HA 0.025 nan 4.320 nan 0.000 0.214 108 A C -0.560 176.801 177.584 -0.371 0.000 1.178 108 A CA 1.624 53.496 52.037 -0.275 0.000 0.640 108 A CB 0.720 19.414 19.000 -0.510 0.000 0.825 108 A HN 0.232 8.291 8.150 -0.151 0.000 0.447 109 F N -2.062 117.934 119.950 0.077 0.000 2.449 109 F HA 0.268 nan 4.527 nan 0.000 0.342 109 F C -1.985 173.901 175.800 0.143 0.000 1.127 109 F CA -1.038 57.054 58.000 0.153 0.000 0.975 109 F CB 1.857 40.896 39.000 0.064 0.000 1.146 109 F HN -0.839 7.485 8.300 0.041 0.000 0.444 110 W N 1.758 123.156 121.300 0.164 0.000 2.719 110 W HA 0.485 nan 4.660 nan 0.000 0.352 110 W C -0.451 176.160 176.519 0.152 0.000 1.085 110 W CA -1.313 56.103 57.345 0.118 0.000 1.187 110 W CB 2.853 32.324 29.460 0.017 0.000 1.417 110 W HN 0.298 8.846 8.180 0.614 0.000 0.557 111 G N -0.219 108.836 108.800 0.425 0.000 2.547 111 G HA2 0.217 nan 3.960 nan 0.000 0.291 111 G HA3 0.217 nan 3.960 nan 0.000 0.291 111 G C -0.933 174.190 174.900 0.372 0.000 1.211 111 G CA -0.877 44.403 45.100 0.301 0.000 0.950 111 G HN -0.137 8.410 8.290 0.428 0.000 0.504 112 E N -0.360 119.982 120.200 0.237 0.000 2.208 112 E HA -0.257 nan 4.350 nan 0.000 0.193 112 E C 0.411 177.133 176.600 0.202 0.000 0.988 112 E CA 0.395 56.922 56.400 0.212 0.000 0.828 112 E CB 0.209 29.974 29.700 0.107 0.000 0.763 112 E HN 0.305 8.766 8.360 0.168 0.000 0.478 113 G N -0.694 108.144 108.800 0.064 0.000 2.719 113 G HA2 -0.338 nan 3.960 nan 0.000 0.686 113 G HA3 -0.338 nan 3.960 nan 0.000 0.686 113 G C -1.282 173.510 174.900 -0.180 0.000 1.201 113 G CA -0.654 44.255 45.100 -0.319 0.000 0.768 113 G HN -0.357 8.360 8.290 0.120 -0.355 0.629 114 T N -1.331 113.136 114.554 -0.144 0.000 2.824 114 T HA 0.316 nan 4.350 nan 0.000 0.282 114 T C -0.742 173.936 174.700 -0.037 0.000 0.993 114 T CA -1.822 60.240 62.100 -0.063 0.000 0.967 114 T CB 2.496 71.349 68.868 -0.025 0.000 0.960 114 T HN 0.234 8.388 8.240 -0.143 0.000 0.441 115 L N 4.490 125.689 121.223 -0.040 0.000 2.319 115 L HA 0.543 nan 4.340 nan 0.000 0.280 115 L C -1.108 175.769 176.870 0.011 0.000 1.099 115 L CA -0.062 54.773 54.840 -0.008 0.000 0.828 115 L CB 0.787 42.826 42.059 -0.034 0.000 1.150 115 L HN 0.261 8.459 8.230 -0.053 0.000 0.442 116 V N 9.141 129.103 119.914 0.081 0.000 2.444 116 V HA 0.282 nan 4.120 nan 0.000 0.294 116 V C -1.247 174.896 176.094 0.083 0.000 1.022 116 V CA -1.178 61.145 62.300 0.038 0.000 0.850 116 V CB 2.241 34.035 31.823 -0.048 0.000 0.992 116 V HN 0.881 9.164 8.190 0.155 0.000 0.426 117 T N 9.456 124.038 114.554 0.046 0.000 2.795 117 T HA 0.472 nan 4.350 nan 0.000 0.282 117 T C -1.543 173.225 174.700 0.114 0.000 0.980 117 T CA -0.743 61.413 62.100 0.092 0.000 1.012 117 T CB 0.991 69.890 68.868 0.052 0.000 0.936 117 T HN 0.665 8.787 8.240 0.007 0.121 0.457 118 V N 7.788 127.788 119.914 0.142 0.000 2.313 118 V HA 0.609 nan 4.120 nan 0.000 0.278 118 V C -1.607 174.576 176.094 0.149 0.000 1.017 118 V CA -1.127 61.244 62.300 0.119 0.000 0.823 118 V CB -0.520 31.363 31.823 0.100 0.000 1.010 118 V HN -0.052 8.234 8.190 0.161 0.000 0.443 119 S N 5.596 121.393 115.700 0.162 0.000 2.547 119 S HA 0.307 nan 4.470 nan 0.000 0.270 119 S C -1.273 173.378 174.600 0.084 0.000 1.150 119 S CA -0.648 57.640 58.200 0.146 0.000 0.850 119 S CB 2.654 66.031 63.200 0.296 0.000 1.118 119 S HN -0.216 8.184 8.310 0.150 0.000 0.461 120 A N 4.606 127.428 122.820 0.005 0.000 2.218 120 A HA 0.097 nan 4.320 nan 0.000 0.209 120 A C -0.654 176.887 177.584 -0.071 0.000 1.168 120 A CA 0.153 52.178 52.037 -0.020 0.000 0.804 120 A CB 0.115 19.096 19.000 -0.031 0.000 0.834 120 A HN 0.635 8.776 8.150 -0.016 0.000 0.482 121 A N 0.254 122.959 122.820 -0.191 0.000 2.498 121 A HA -0.105 nan 4.320 nan 0.000 0.239 121 A C -1.067 176.414 177.584 -0.173 0.000 1.068 121 A CA 0.191 52.007 52.037 -0.369 0.000 0.766 121 A CB 0.355 18.767 19.000 -0.980 0.000 1.003 121 A HN -0.615 7.357 8.150 -0.199 0.058 0.497 122 K N 2.444 122.783 120.400 -0.101 0.000 2.350 122 K HA -0.024 nan 4.320 nan 0.000 0.279 122 K C 0.262 176.978 176.600 0.194 0.000 1.027 122 K CA 0.165 56.479 56.287 0.044 0.000 0.969 122 K CB 0.909 33.421 32.500 0.021 0.000 0.954 122 K HN -0.081 8.082 8.250 -0.146 0.000 0.474 123 T N 5.593 120.291 114.554 0.241 0.000 2.867 123 T HA -0.018 nan 4.350 nan 0.000 0.297 123 T C -0.789 174.068 174.700 0.262 0.000 0.989 123 T CA 1.454 63.742 62.100 0.312 0.000 1.159 123 T CB 0.354 69.339 68.868 0.195 0.000 0.928 123 T HN 0.232 8.576 8.240 0.174 0.000 0.538 124 T N 7.324 122.079 114.554 0.335 0.000 2.881 124 T HA 0.458 nan 4.350 nan 0.000 0.291 124 T C -1.954 172.894 174.700 0.247 0.000 0.990 124 T CA -2.526 59.720 62.100 0.244 0.000 0.976 124 T CB 1.564 70.552 68.868 0.199 0.000 0.970 124 T HN 0.006 8.515 8.240 0.449 0.000 0.438 125 P HA 0.375 nan 4.420 nan 0.000 0.274 125 P C -2.396 174.922 177.300 0.031 0.000 1.231 125 P CA -2.523 60.655 63.100 0.130 0.000 0.790 125 P CB -0.352 31.416 31.700 0.112 0.000 0.951 126 P HA 0.076 nan 4.420 nan 0.000 0.276 126 P C -1.210 176.022 177.300 -0.114 0.000 1.244 126 P CA -0.925 62.140 63.100 -0.059 0.000 0.801 126 P CB 1.294 32.852 31.700 -0.237 0.000 1.006 127 S N 1.465 117.063 115.700 -0.170 0.000 2.433 127 S HA 0.194 nan 4.470 nan 0.000 0.310 127 S C -1.541 172.683 174.600 -0.627 0.000 1.097 127 S CA -0.678 57.297 58.200 -0.375 0.000 1.103 127 S CB 1.173 64.151 63.200 -0.371 0.000 0.992 127 S HN 0.274 8.522 8.310 -0.102 0.000 0.469 128 V N 6.282 125.871 119.914 -0.543 0.000 2.350 128 V HA 0.578 nan 4.120 nan 0.000 0.276 128 V C -2.004 173.855 176.094 -0.391 0.000 1.028 128 V CA -1.681 60.367 62.300 -0.420 0.000 0.860 128 V CB 1.318 33.004 31.823 -0.229 0.000 0.990 128 V HN 0.552 8.501 8.190 -0.401 0.000 0.453 129 Y N 7.281 127.589 120.300 0.012 0.000 2.364 129 Y HA 0.547 nan 4.550 nan 0.000 0.340 129 Y C -2.314 173.606 175.900 0.033 0.000 0.975 129 Y CA -4.169 53.945 58.100 0.024 0.000 1.089 129 Y CB 1.556 40.035 38.460 0.031 0.000 1.192 129 Y HN 0.969 9.155 8.280 -0.157 0.000 0.454 130 P HA 0.298 nan 4.420 nan 0.000 0.280 130 P C -1.549 175.837 177.300 0.143 0.000 1.244 130 P CA -0.270 62.921 63.100 0.151 0.000 0.784 130 P CB 0.470 32.254 31.700 0.140 0.000 0.913 131 L N 4.967 126.268 121.223 0.130 0.000 2.283 131 L HA 0.286 nan 4.340 nan 0.000 0.281 131 L C -1.419 175.466 176.870 0.025 0.000 1.033 131 L CA -0.864 54.028 54.840 0.087 0.000 0.848 131 L CB -0.258 41.858 42.059 0.095 0.000 1.226 131 L HN 0.596 8.830 8.230 0.156 0.089 0.429 132 A N 4.799 127.641 122.820 0.036 0.000 2.355 132 A HA 0.523 nan 4.320 nan 0.000 0.324 132 A C -2.315 175.303 177.584 0.055 0.000 1.117 132 A CA -2.864 49.180 52.037 0.012 0.000 0.785 132 A CB 0.294 19.391 19.000 0.162 0.000 1.254 132 A HN 0.257 8.446 8.150 0.065 0.000 0.453 133 P HA -0.079 nan 4.420 nan 0.000 0.262 133 P C -0.743 176.619 177.300 0.104 0.000 1.182 133 P CA 0.174 63.324 63.100 0.083 0.000 0.761 133 P CB 0.506 32.281 31.700 0.125 0.000 0.795 134 G N 3.513 112.348 108.800 0.058 0.000 2.660 134 G HA2 0.202 nan 3.960 nan 0.000 0.305 134 G HA3 0.202 nan 3.960 nan 0.000 0.305 134 G C -1.416 173.507 174.900 0.039 0.000 1.329 134 G CA -0.063 45.066 45.100 0.049 0.000 1.000 134 G HN 0.361 8.676 8.290 0.042 0.000 0.514 135 C N 0.959 120.285 119.300 0.043 0.000 3.209 135 C HA 0.376 nan 4.460 nan 0.000 0.353 135 C C -0.408 174.603 174.990 0.034 0.000 1.436 135 C CA -0.587 58.451 59.018 0.034 0.000 1.186 135 C CB 1.208 28.968 27.740 0.034 0.000 1.550 135 C HN -0.160 8.101 8.230 0.051 0.000 0.435 136 G N -0.483 108.334 108.800 0.027 0.000 3.690 136 G HA2 0.106 nan 3.960 nan 0.000 0.283 136 G HA3 0.106 nan 3.960 nan 0.000 0.283 136 G C -1.900 173.014 174.900 0.024 0.000 1.057 136 G CA 0.270 45.385 45.100 0.024 0.000 0.821 136 G HN 0.184 8.489 8.290 0.024 0.000 0.526 137 D N 0.359 120.778 120.400 0.031 0.000 2.671 137 D HA 0.171 nan 4.640 nan 0.000 0.232 137 D C -0.490 175.834 176.300 0.041 0.000 1.114 137 D CA -0.491 53.527 54.000 0.030 0.000 0.858 137 D CB 2.779 43.596 40.800 0.027 0.000 1.544 137 D HN -0.492 7.829 8.370 0.036 0.070 0.471 138 T N -2.575 112.001 114.554 0.036 0.000 2.910 138 T HA 0.166 nan 4.350 nan 0.000 0.293 138 T C 0.621 175.352 174.700 0.052 0.000 1.015 138 T CA -0.273 61.853 62.100 0.044 0.000 1.094 138 T CB 0.482 69.366 68.868 0.027 0.000 0.968 138 T HN 0.090 8.347 8.240 0.027 0.000 0.521 139 T N 0.448 115.047 114.554 0.075 0.000 2.855 139 T HA 0.078 nan 4.350 nan 0.000 0.314 139 T C -0.121 174.611 174.700 0.052 0.000 1.077 139 T CA -0.334 61.810 62.100 0.073 0.000 1.095 139 T CB 0.527 69.460 68.868 0.109 0.000 0.987 139 T HN 0.044 8.341 8.240 0.094 0.000 0.546 140 G N 1.663 110.489 108.800 0.042 0.000 3.197 140 G HA2 -0.026 nan 3.960 nan 0.000 0.167 140 G HA3 -0.026 nan 3.960 nan 0.000 0.167 140 G C 1.069 175.988 174.900 0.032 0.000 1.914 140 G CA 0.365 45.483 45.100 0.031 0.000 0.956 140 G HN 0.370 8.685 8.290 0.042 0.000 0.480 141 S N 0.334 116.050 115.700 0.026 0.000 2.362 141 S HA -0.037 nan 4.470 nan 0.000 0.221 141 S C 0.135 174.752 174.600 0.029 0.000 1.032 141 S CA 2.748 60.962 58.200 0.024 0.000 0.973 141 S CB 0.294 63.504 63.200 0.016 0.000 0.849 141 S HN 0.196 8.519 8.310 0.022 0.000 0.465 142 S N -2.648 113.068 115.700 0.027 0.000 2.667 142 S HA 0.770 nan 4.470 nan 0.000 0.292 142 S C -1.904 172.714 174.600 0.030 0.000 1.126 142 S CA -1.461 56.754 58.200 0.025 0.000 0.881 142 S CB 2.692 65.895 63.200 0.004 0.000 1.132 142 S HN -0.794 7.530 8.310 0.024 0.000 0.492 143 V N -6.598 113.327 119.914 0.019 0.000 2.789 143 V HA 0.527 nan 4.120 nan 0.000 0.311 143 V C -1.278 174.758 176.094 -0.096 0.000 1.073 143 V CA -1.807 60.493 62.300 -0.000 0.000 0.921 143 V CB 3.300 35.175 31.823 0.087 0.000 1.009 143 V HN 0.745 8.836 8.190 0.008 0.104 0.426 144 T N 5.863 120.349 114.554 -0.114 0.000 2.794 144 T HA 0.742 nan 4.350 nan 0.000 0.280 144 T C -1.038 173.526 174.700 -0.228 0.000 0.987 144 T CA -0.072 61.934 62.100 -0.157 0.000 0.993 144 T CB 0.529 69.350 68.868 -0.077 0.000 0.939 144 T HN 0.263 8.459 8.240 -0.073 0.000 0.449 145 L N 4.599 125.633 121.223 -0.315 0.000 2.257 145 L HA 0.866 nan 4.340 nan 0.000 0.257 145 L C -1.659 175.117 176.870 -0.157 0.000 1.033 145 L CA -1.649 52.999 54.840 -0.320 0.000 0.835 145 L CB 4.265 46.005 42.059 -0.532 0.000 1.398 145 L HN 0.909 8.929 8.230 -0.350 0.000 0.429 146 G N -2.605 106.236 108.800 0.069 0.000 2.606 146 G HA2 0.607 nan 3.960 nan 0.000 0.300 146 G HA3 0.607 nan 3.960 nan 0.000 0.300 146 G C -2.785 172.371 174.900 0.426 0.000 1.360 146 G CA 0.077 45.370 45.100 0.322 0.000 0.783 146 G HN 0.039 8.361 8.290 0.054 0.000 0.484 147 c N -0.577 118.241 118.600 0.363 0.000 2.716 147 c HA 0.634 nan 4.570 nan 0.000 0.366 147 c C -1.728 172.449 174.090 0.145 0.000 1.073 147 c CA 0.466 56.899 56.329 0.173 0.000 1.260 147 c CB 2.794 45.284 42.510 -0.033 0.000 1.755 147 c HN 0.239 8.714 8.230 0.408 0.000 0.475 148 L N 6.393 127.700 121.223 0.140 0.000 2.292 148 L HA 0.656 nan 4.340 nan 0.000 0.284 148 L C -2.189 174.715 176.870 0.057 0.000 1.065 148 L CA -0.629 54.297 54.840 0.143 0.000 0.806 148 L CB 2.415 44.603 42.059 0.215 0.000 1.175 148 L HN 0.808 9.135 8.230 0.160 0.000 0.431 149 V N 8.137 128.088 119.914 0.062 0.000 2.304 149 V HA 0.444 nan 4.120 nan 0.000 0.278 149 V C -2.066 174.117 176.094 0.149 0.000 1.018 149 V CA -1.369 60.934 62.300 0.005 0.000 0.814 149 V CB 0.062 31.860 31.823 -0.042 0.000 1.021 149 V HN 1.018 9.278 8.190 0.117 0.000 0.440 150 K N 7.048 127.494 120.400 0.076 0.000 2.259 150 K HA 0.571 nan 4.320 nan 0.000 0.249 150 K C 0.070 176.749 176.600 0.132 0.000 0.942 150 K CA -2.249 54.120 56.287 0.137 0.000 0.816 150 K CB 3.712 36.307 32.500 0.159 0.000 1.155 150 K HN 0.800 8.997 8.250 -0.087 0.000 0.428 151 G N 5.459 114.314 108.800 0.091 0.000 2.314 151 G HA2 -0.401 nan 3.960 nan 0.000 0.292 151 G HA3 -0.401 nan 3.960 nan 0.000 0.292 151 G C -0.933 174.023 174.900 0.094 0.000 1.059 151 G CA 1.022 46.153 45.100 0.052 0.000 0.982 151 G HN -0.063 8.261 8.290 0.057 0.000 0.505 152 Y N -5.757 114.565 120.300 0.037 0.000 2.567 152 Y HA 0.625 nan 4.550 nan 0.000 0.333 152 Y C -1.555 174.459 175.900 0.189 0.000 1.106 152 Y CA -3.595 54.496 58.100 -0.016 0.000 1.157 152 Y CB 1.449 39.719 38.460 -0.316 0.000 1.277 152 Y HN -0.237 7.904 8.280 -0.232 0.000 0.490 153 F N 1.145 121.210 119.950 0.192 0.000 2.484 153 F HA 0.475 nan 4.527 nan 0.000 0.268 153 F C -2.312 173.720 175.800 0.387 0.000 0.965 153 F CA -1.346 56.793 58.000 0.232 0.000 1.119 153 F CB -0.431 38.660 39.000 0.151 0.000 1.153 153 F HN -0.099 8.445 8.300 0.407 0.000 0.689 154 P HA -0.049 nan 4.420 nan 0.000 0.261 154 P C -1.376 175.848 177.300 -0.126 0.000 1.183 154 P CA 0.115 62.888 63.100 -0.544 0.000 0.761 154 P CB 0.021 31.638 31.700 -0.137 0.000 0.785 155 E N 4.630 124.607 120.200 -0.371 0.000 2.422 155 E HA -0.218 nan 4.350 nan 0.000 0.260 155 E C -1.044 175.499 176.600 -0.095 0.000 1.108 155 E CA 1.392 57.565 56.400 -0.379 0.000 0.943 155 E CB 0.808 30.154 29.700 -0.591 0.000 0.961 155 E HN 0.371 8.440 8.360 -0.486 0.000 0.443 156 S N -1.362 114.305 115.700 -0.056 0.000 3.285 156 S HA -0.280 nan 4.470 nan 0.000 0.787 156 S C -1.812 172.769 174.600 -0.031 0.000 0.607 156 S CA 0.571 58.744 58.200 -0.045 0.000 1.506 156 S CB -0.136 63.026 63.200 -0.063 0.000 1.010 156 S HN 0.416 8.688 8.310 -0.064 0.000 0.914 157 V N -5.018 114.819 119.914 -0.127 0.000 3.074 157 V HA 0.811 nan 4.120 nan 0.000 0.314 157 V C -0.723 175.290 176.094 -0.136 0.000 1.117 157 V CA -2.797 59.382 62.300 -0.202 0.000 1.014 157 V CB 2.973 34.505 31.823 -0.485 0.000 1.057 157 V HN -0.048 8.078 8.190 -0.107 0.000 0.438 158 T N 4.577 119.051 114.554 -0.133 0.000 2.890 158 T HA 0.357 nan 4.350 nan 0.000 0.295 158 T C -1.471 173.145 174.700 -0.139 0.000 0.993 158 T CA -0.002 62.035 62.100 -0.106 0.000 0.979 158 T CB 1.481 70.300 68.868 -0.081 0.000 0.967 158 T HN 0.084 8.236 8.240 -0.147 0.000 0.441 159 V N 6.867 126.696 119.914 -0.141 0.000 2.383 159 V HA 0.540 nan 4.120 nan 0.000 0.275 159 V C -0.651 175.301 176.094 -0.237 0.000 1.036 159 V CA -0.608 61.548 62.300 -0.239 0.000 0.889 159 V CB 0.333 32.010 31.823 -0.244 0.000 0.985 159 V HN 0.414 8.547 8.190 -0.096 0.000 0.459 160 T N 8.669 123.042 114.554 -0.300 0.000 2.829 160 T HA 0.454 nan 4.350 nan 0.000 0.280 160 T C -1.591 172.940 174.700 -0.282 0.000 0.999 160 T CA -0.652 61.341 62.100 -0.180 0.000 0.983 160 T CB 2.296 71.107 68.868 -0.095 0.000 0.968 160 T HN 0.628 8.557 8.240 -0.335 0.110 0.446 161 W N 3.470 124.756 121.300 -0.023 0.000 2.516 161 W HA 0.440 nan 4.660 nan 0.000 0.343 161 W C -1.058 175.455 176.519 -0.009 0.000 1.094 161 W CA -1.211 56.123 57.345 -0.018 0.000 1.250 161 W CB 2.093 31.537 29.460 -0.026 0.000 1.308 161 W HN 0.246 8.568 8.180 0.238 0.000 0.588 162 N N 0.804 119.686 118.700 0.302 0.000 2.500 162 N HA 0.392 nan 4.740 nan 0.000 0.291 162 N C -1.986 173.641 175.510 0.195 0.000 1.092 162 N CA -0.364 52.794 53.050 0.179 0.000 0.890 162 N CB 2.833 41.386 38.487 0.110 0.000 1.466 162 N HN 0.377 8.999 8.380 0.404 0.000 0.507 163 S N 2.526 118.312 115.700 0.142 0.000 2.697 163 S HA 0.485 nan 4.470 nan 0.000 0.289 163 S C -0.217 174.439 174.600 0.094 0.000 1.149 163 S CA -1.204 57.071 58.200 0.124 0.000 0.850 163 S CB 2.969 66.216 63.200 0.079 0.000 1.151 163 S HN -0.128 8.252 8.310 0.117 0.000 0.491 164 G N 0.147 109.005 108.800 0.096 0.000 2.395 164 G HA2 -0.108 nan 3.960 nan 0.000 0.214 164 G HA3 -0.108 nan 3.960 nan 0.000 0.214 164 G C 0.111 175.042 174.900 0.052 0.000 1.177 164 G CA 0.590 45.734 45.100 0.073 0.000 0.794 164 G HN 0.367 8.730 8.290 0.121 0.000 0.532 165 S N 0.237 115.966 115.700 0.048 0.000 2.552 165 S HA -0.087 nan 4.470 nan 0.000 0.289 165 S C 0.652 175.264 174.600 0.020 0.000 1.304 165 S CA -0.308 57.908 58.200 0.028 0.000 1.063 165 S CB 0.716 63.927 63.200 0.017 0.000 0.848 165 S HN -0.285 8.061 8.310 0.060 0.000 0.499 166 L N 3.665 124.897 121.223 0.014 0.000 2.591 166 L HA -0.006 nan 4.340 nan 0.000 0.228 166 L C -0.597 176.273 176.870 0.000 0.000 1.133 166 L CA -0.054 54.792 54.840 0.011 0.000 0.880 166 L CB -0.018 42.047 42.059 0.010 0.000 1.033 166 L HN 0.252 8.490 8.230 0.014 0.000 0.450 167 S N -0.275 115.421 115.700 -0.006 0.000 2.594 167 S HA 0.226 nan 4.470 nan 0.000 0.296 167 S C -1.644 172.934 174.600 -0.036 0.000 1.124 167 S CA -0.760 57.428 58.200 -0.020 0.000 1.011 167 S CB 1.926 65.116 63.200 -0.016 0.000 1.016 167 S HN -0.562 7.671 8.310 -0.002 0.076 0.485 168 S N 2.712 118.377 115.700 -0.058 0.000 2.625 168 S HA 0.392 nan 4.470 nan 0.000 0.271 168 S C -1.581 172.947 174.600 -0.121 0.000 1.161 168 S CA -0.749 57.392 58.200 -0.098 0.000 0.820 168 S CB 2.608 65.732 63.200 -0.125 0.000 1.137 168 S HN 0.029 8.306 8.310 -0.055 0.000 0.470 169 S N 1.029 116.633 115.700 -0.161 0.000 2.596 169 S HA 0.268 nan 4.470 nan 0.000 0.318 169 S C -1.733 172.710 174.600 -0.261 0.000 1.097 169 S CA -0.999 57.090 58.200 -0.185 0.000 1.080 169 S CB 0.998 64.124 63.200 -0.125 0.000 0.991 169 S HN -0.124 8.080 8.310 -0.176 0.000 0.471 170 V N 6.788 126.518 119.914 -0.307 0.000 2.513 170 V HA 0.452 nan 4.120 nan 0.000 0.299 170 V C -1.149 174.696 176.094 -0.415 0.000 1.035 170 V CA -1.012 61.108 62.300 -0.300 0.000 0.889 170 V CB 1.823 33.551 31.823 -0.159 0.000 0.988 170 V HN 0.404 8.421 8.190 -0.289 0.000 0.440 171 H N 6.406 125.374 119.070 -0.170 0.000 2.658 171 H HA 0.307 nan 4.556 nan 0.000 0.337 171 H C -1.150 173.948 175.328 -0.384 0.000 1.009 171 H CA -1.312 54.535 56.048 -0.335 0.000 1.231 171 H CB 3.880 33.354 29.762 -0.479 0.000 1.508 171 H HN 0.744 8.979 8.280 -0.075 0.000 0.517 172 T N 5.986 120.400 114.554 -0.234 0.000 2.770 172 T HA 0.285 nan 4.350 nan 0.000 0.297 172 T C -0.765 173.793 174.700 -0.236 0.000 0.997 172 T CA -0.389 61.636 62.100 -0.126 0.000 0.949 172 T CB 0.012 68.864 68.868 -0.027 0.000 0.941 172 T HN 0.447 8.562 8.240 -0.208 0.000 0.457 173 F N 6.717 126.740 119.950 0.122 0.000 2.438 173 F HA 0.242 nan 4.527 nan 0.000 0.356 173 F C -1.015 174.839 175.800 0.090 0.000 1.099 173 F CA -2.461 55.596 58.000 0.096 0.000 1.185 173 F CB 0.054 39.105 39.000 0.085 0.000 1.115 173 F HN 0.527 8.936 8.300 0.182 0.000 0.526 174 P HA -0.154 nan 4.420 nan 0.000 0.262 174 P C -1.564 175.848 177.300 0.187 0.000 1.182 174 P CA 0.446 63.645 63.100 0.165 0.000 0.761 174 P CB 0.196 31.979 31.700 0.138 0.000 0.795 175 A N 4.521 127.444 122.820 0.172 0.000 2.462 175 A HA 0.145 nan 4.320 nan 0.000 0.243 175 A C -1.105 176.636 177.584 0.262 0.000 1.076 175 A CA 0.329 52.497 52.037 0.219 0.000 0.773 175 A CB 0.930 20.029 19.000 0.165 0.000 1.010 175 A HN 0.137 8.366 8.150 0.132 0.000 0.493 176 L N 2.595 123.979 121.223 0.268 0.000 2.408 176 L HA 0.290 nan 4.340 nan 0.000 0.268 176 L C -1.218 175.671 176.870 0.031 0.000 0.986 176 L CA -1.097 53.849 54.840 0.176 0.000 0.820 176 L CB 3.292 45.407 42.059 0.094 0.000 1.303 176 L HN -0.052 8.322 8.230 0.240 0.000 0.411 177 L N 2.931 124.065 121.223 -0.148 0.000 2.305 177 L HA 0.193 nan 4.340 nan 0.000 0.281 177 L C -0.832 175.918 176.870 -0.201 0.000 1.085 177 L CA 0.097 54.684 54.840 -0.421 0.000 0.813 177 L CB 0.573 42.312 42.059 -0.532 0.000 1.157 177 L HN 0.124 8.334 8.230 -0.034 0.000 0.436 178 Q N 6.930 126.616 119.800 -0.188 0.000 2.271 178 Q HA 0.228 nan 4.340 nan 0.000 0.268 178 Q C -0.961 174.972 176.000 -0.112 0.000 1.021 178 Q CA -0.691 55.047 55.803 -0.110 0.000 0.802 178 Q CB 2.752 31.449 28.738 -0.069 0.000 1.282 178 Q HN 0.646 8.771 8.270 -0.242 0.000 0.431 179 S N 2.552 118.197 115.700 -0.092 0.000 3.581 179 S HA -0.293 nan 4.470 nan 0.000 0.354 179 S C -0.203 174.331 174.600 -0.111 0.000 1.059 179 S CA 1.410 59.559 58.200 -0.085 0.000 1.060 179 S CB -1.018 62.145 63.200 -0.063 0.000 0.908 179 S HN 0.941 9.203 8.310 -0.080 0.000 0.475 180 G N -2.726 105.987 108.800 -0.145 0.000 2.179 180 G HA2 -0.397 nan 3.960 nan 0.000 0.260 180 G HA3 -0.397 nan 3.960 nan 0.000 0.260 180 G C -1.654 173.142 174.900 -0.173 0.000 0.977 180 G CA 0.157 45.149 45.100 -0.179 0.000 0.641 180 G HN -0.062 8.125 8.290 -0.146 0.015 0.533 181 L N -1.195 119.921 121.223 -0.179 0.000 2.371 181 L HA 0.383 nan 4.340 nan 0.000 0.262 181 L C -1.798 174.876 176.870 -0.327 0.000 1.006 181 L CA -1.007 53.743 54.840 -0.149 0.000 0.818 181 L CB 3.300 45.318 42.059 -0.069 0.000 1.354 181 L HN -0.575 7.387 8.230 -0.183 0.159 0.415 182 Y N 0.373 120.476 120.300 -0.329 0.000 2.320 182 Y HA 0.330 nan 4.550 nan 0.000 0.324 182 Y C -0.719 174.855 175.900 -0.544 0.000 1.190 182 Y CA -0.188 57.576 58.100 -0.560 0.000 1.215 182 Y CB 1.938 39.758 38.460 -1.068 0.000 1.221 182 Y HN 0.918 8.959 8.280 -0.231 0.101 0.486 183 T N 3.669 118.198 114.554 -0.041 0.000 2.952 183 T HA 0.700 nan 4.350 nan 0.000 0.305 183 T C -2.243 172.580 174.700 0.205 0.000 1.064 183 T CA -0.191 61.974 62.100 0.108 0.000 1.008 183 T CB 2.791 71.702 68.868 0.073 0.000 1.078 183 T HN 0.124 8.397 8.240 0.055 0.000 0.459 184 M N 4.407 124.169 119.600 0.271 0.000 2.683 184 M HA 0.742 nan 4.480 nan 0.000 0.274 184 M C -3.159 173.272 176.300 0.218 0.000 1.272 184 M CA -1.832 53.619 55.300 0.251 0.000 0.833 184 M CB 4.403 37.174 32.600 0.284 0.000 1.708 184 M HN 0.928 9.394 8.290 0.292 0.000 0.463 185 S N -1.913 113.950 115.700 0.273 0.000 2.638 185 S HA 0.741 nan 4.470 nan 0.000 0.274 185 S C -2.099 172.768 174.600 0.446 0.000 1.157 185 S CA -1.193 57.187 58.200 0.301 0.000 0.826 185 S CB 3.123 66.462 63.200 0.231 0.000 1.139 185 S HN 0.107 8.621 8.310 0.339 0.000 0.474 186 S N -1.192 114.776 115.700 0.447 0.000 2.537 186 S HA 0.696 nan 4.470 nan 0.000 0.270 186 S C -2.444 172.485 174.600 0.548 0.000 1.142 186 S CA -1.100 57.385 58.200 0.474 0.000 0.870 186 S CB 2.181 65.648 63.200 0.446 0.000 1.112 186 S HN -0.076 8.468 8.310 0.391 0.000 0.466 187 S N 2.521 118.439 115.700 0.363 0.000 2.570 187 S HA 0.934 nan 4.470 nan 0.000 0.286 187 S C -1.798 172.634 174.600 -0.280 0.000 1.099 187 S CA -1.875 56.395 58.200 0.118 0.000 0.913 187 S CB 2.998 66.327 63.200 0.214 0.000 1.085 187 S HN 0.584 8.944 8.310 0.260 0.105 0.480 188 V N 0.618 120.166 119.914 -0.609 0.000 2.760 188 V HA 0.609 nan 4.120 nan 0.000 0.309 188 V C -1.510 174.318 176.094 -0.443 0.000 1.077 188 V CA -0.517 61.343 62.300 -0.733 0.000 0.910 188 V CB 4.103 35.117 31.823 -1.349 0.000 1.008 188 V HN 0.653 8.526 8.190 -0.530 0.000 0.424 189 T N 7.759 122.138 114.554 -0.291 0.000 2.792 189 T HA 0.791 nan 4.350 nan 0.000 0.280 189 T C -1.520 173.087 174.700 -0.155 0.000 0.990 189 T CA -0.849 61.142 62.100 -0.181 0.000 0.960 189 T CB 0.714 69.524 68.868 -0.096 0.000 0.939 189 T HN 0.150 8.220 8.240 -0.283 0.000 0.439 190 V N -1.050 118.795 119.914 -0.114 0.000 3.130 190 V HA 0.770 nan 4.120 nan 0.000 0.310 190 V C -2.941 173.153 176.094 -0.000 0.000 1.158 190 V CA -3.922 58.344 62.300 -0.056 0.000 1.029 190 V CB 1.953 33.752 31.823 -0.040 0.000 1.057 190 V HN 0.895 9.017 8.190 -0.114 0.000 0.436 191 P HA 0.094 nan 4.420 nan 0.000 0.268 191 P C 0.228 177.572 177.300 0.073 0.000 1.204 191 P CA 0.411 63.532 63.100 0.036 0.000 0.768 191 P CB 0.122 31.840 31.700 0.031 0.000 0.842 192 S N 6.704 122.449 115.700 0.075 0.000 2.400 192 S HA -0.377 nan 4.470 nan 0.000 0.232 192 S C 1.779 176.436 174.600 0.094 0.000 1.025 192 S CA 3.591 61.857 58.200 0.110 0.000 0.993 192 S CB -0.266 62.984 63.200 0.083 0.000 0.808 192 S HN 0.820 9.038 8.310 0.055 0.125 0.478 193 S N -1.240 114.496 115.700 0.060 0.000 2.595 193 S HA -0.064 nan 4.470 nan 0.000 0.235 193 S C 0.584 175.212 174.600 0.047 0.000 0.974 193 S CA 2.177 60.401 58.200 0.040 0.000 0.942 193 S CB -0.375 62.842 63.200 0.027 0.000 0.766 193 S HN 0.388 8.707 8.310 0.052 0.022 0.536 194 T N -5.112 109.491 114.554 0.082 0.000 3.004 194 T HA 0.384 nan 4.350 nan 0.000 0.266 194 T C 0.117 174.916 174.700 0.165 0.000 0.986 194 T CA -0.791 61.365 62.100 0.094 0.000 0.902 194 T CB 0.671 69.587 68.868 0.081 0.000 1.118 194 T HN 0.146 8.251 8.240 0.106 0.199 0.522 195 W N 4.719 126.022 121.300 0.006 0.000 2.681 195 W HA 0.179 nan 4.660 nan 0.000 0.311 195 W C -2.277 174.255 176.519 0.021 0.000 1.100 195 W CA 2.698 60.051 57.345 0.014 0.000 1.504 195 W CB -2.095 27.371 29.460 0.010 0.000 1.201 195 W HN -0.623 7.709 8.180 0.254 0.000 0.488 196 P HA -0.172 nan 4.420 nan 0.000 0.217 196 P C -0.056 177.013 177.300 -0.385 0.000 1.148 196 P CA 2.024 64.575 63.100 -0.915 0.000 0.828 196 P CB 0.022 31.303 31.700 -0.699 0.000 0.783 197 S N -4.273 111.308 115.700 -0.199 0.000 2.357 197 S HA -0.160 nan 4.470 nan 0.000 0.221 197 S C 0.074 174.650 174.600 -0.041 0.000 1.031 197 S CA 1.232 59.378 58.200 -0.090 0.000 0.982 197 S CB 0.406 63.582 63.200 -0.041 0.000 0.853 197 S HN 0.309 8.501 8.310 -0.164 0.020 0.458 198 Q N 0.891 120.698 119.800 0.012 0.000 2.325 198 Q HA 0.164 nan 4.340 nan 0.000 0.270 198 Q C -0.895 175.188 176.000 0.138 0.000 1.020 198 Q CA -1.232 54.608 55.803 0.062 0.000 0.785 198 Q CB 2.638 31.419 28.738 0.071 0.000 1.259 198 Q HN -0.709 7.378 8.270 0.030 0.201 0.452 199 T N 4.853 119.483 114.554 0.126 0.000 2.923 199 T HA -0.220 nan 4.350 nan 0.000 0.304 199 T C -0.640 174.204 174.700 0.240 0.000 1.044 199 T CA 1.725 63.940 62.100 0.191 0.000 1.141 199 T CB 0.184 69.128 68.868 0.127 0.000 1.023 199 T HN 0.257 8.546 8.240 0.081 0.000 0.533 200 V N 7.167 127.275 119.914 0.325 0.000 2.540 200 V HA 0.438 nan 4.120 nan 0.000 0.302 200 V C -1.229 175.029 176.094 0.274 0.000 1.035 200 V CA -0.780 61.688 62.300 0.281 0.000 0.873 200 V CB 2.528 34.477 31.823 0.209 0.000 0.992 200 V HN 0.324 8.760 8.190 0.410 0.000 0.428 201 T N 7.047 121.751 114.554 0.251 0.000 2.912 201 T HA 0.706 nan 4.350 nan 0.000 0.299 201 T C -1.978 172.729 174.700 0.012 0.000 1.052 201 T CA -0.742 61.439 62.100 0.135 0.000 0.996 201 T CB 2.950 71.862 68.868 0.074 0.000 1.070 201 T HN 0.895 9.186 8.240 0.270 0.111 0.465 202 c N 3.197 121.648 118.600 -0.247 0.000 2.355 202 c HA 0.925 nan 4.570 nan 0.000 0.332 202 c C -1.368 172.488 174.090 -0.389 0.000 1.255 202 c CA -3.490 52.426 56.329 -0.688 0.000 1.792 202 c CB 1.602 43.380 42.510 -1.220 0.000 2.300 202 c HN 0.849 8.985 8.230 -0.157 0.000 0.515 203 S N 2.480 117.962 115.700 -0.363 0.000 2.474 203 S HA 0.651 nan 4.470 nan 0.000 0.321 203 S C -1.583 172.871 174.600 -0.244 0.000 1.080 203 S CA -1.263 56.801 58.200 -0.227 0.000 1.106 203 S CB 1.309 64.419 63.200 -0.150 0.000 0.984 203 S HN 0.841 8.770 8.310 -0.450 0.111 0.464 204 V N 7.391 127.180 119.914 -0.208 0.000 2.357 204 V HA 0.564 nan 4.120 nan 0.000 0.284 204 V C -1.855 174.149 176.094 -0.151 0.000 1.018 204 V CA -1.342 60.837 62.300 -0.202 0.000 0.841 204 V CB 1.456 33.145 31.823 -0.223 0.000 0.991 204 V HN 1.018 8.982 8.190 -0.184 0.116 0.437 205 A N 7.330 130.069 122.820 -0.134 0.000 2.304 205 A HA 0.674 nan 4.320 nan 0.000 0.323 205 A C -2.536 175.011 177.584 -0.062 0.000 1.195 205 A CA -1.909 50.074 52.037 -0.091 0.000 0.826 205 A CB 2.381 21.331 19.000 -0.084 0.000 1.184 205 A HN 0.792 8.854 8.150 -0.148 0.000 0.496 206 H N 5.593 124.564 119.070 -0.166 0.000 2.675 206 H HA 0.401 nan 4.556 nan 0.000 0.258 206 H C -1.689 173.574 175.328 -0.110 0.000 1.271 206 H CA -3.441 52.502 56.048 -0.175 0.000 1.462 206 H CB 2.093 31.736 29.762 -0.199 0.000 1.467 206 H HN 0.605 8.773 8.280 0.002 0.113 0.501 207 P HA -0.278 nan 4.420 nan 0.000 0.216 207 P C 0.665 177.780 177.300 -0.309 0.000 1.154 207 P CA 2.867 65.833 63.100 -0.224 0.000 0.865 207 P CB 0.060 31.660 31.700 -0.167 0.000 0.789 208 A N -3.132 119.374 122.820 -0.522 0.000 2.032 208 A HA -0.173 nan 4.320 nan 0.000 0.221 208 A C 0.959 178.360 177.584 -0.305 0.000 1.165 208 A CA 2.352 54.128 52.037 -0.435 0.000 0.645 208 A CB -0.606 18.094 19.000 -0.500 0.000 0.807 208 A HN 0.406 8.169 8.150 -0.646 0.000 0.453 209 S N -4.792 110.702 115.700 -0.342 0.000 2.650 209 S HA 0.084 nan 4.470 nan 0.000 0.240 209 S C -0.199 174.368 174.600 -0.055 0.000 1.007 209 S CA -0.782 57.370 58.200 -0.080 0.000 0.984 209 S CB 0.866 64.131 63.200 0.108 0.000 0.910 209 S HN -0.664 7.275 8.310 -0.563 0.033 0.509 210 S N 0.909 116.548 115.700 -0.101 0.000 3.631 210 S HA -0.342 nan 4.470 nan 0.000 0.366 210 S C -0.547 174.031 174.600 -0.037 0.000 0.993 210 S CA 1.449 59.610 58.200 -0.065 0.000 1.167 210 S CB -1.150 62.022 63.200 -0.046 0.000 0.909 210 S HN -0.113 7.899 8.310 -0.163 0.200 0.478 211 T N -3.516 111.021 114.554 -0.027 0.000 2.924 211 T HA 0.370 nan 4.350 nan 0.000 0.291 211 T C -1.519 173.165 174.700 -0.026 0.000 1.045 211 T CA -1.978 60.117 62.100 -0.009 0.000 1.015 211 T CB 3.194 72.077 68.868 0.024 0.000 1.103 211 T HN -0.518 7.696 8.240 -0.043 0.000 0.496 212 T N 1.795 116.326 114.554 -0.038 0.000 3.395 212 T HA 0.328 nan 4.350 nan 0.000 0.330 212 T C -1.289 173.374 174.700 -0.061 0.000 1.076 212 T CA 0.467 62.532 62.100 -0.058 0.000 1.070 212 T CB 2.077 70.912 68.868 -0.055 0.000 1.119 212 T HN 0.138 8.359 8.240 -0.032 0.000 0.462 213 V N 6.953 126.817 119.914 -0.084 0.000 2.531 213 V HA 0.351 nan 4.120 nan 0.000 0.301 213 V C -1.603 174.431 176.094 -0.099 0.000 1.034 213 V CA -1.041 61.210 62.300 -0.081 0.000 0.865 213 V CB 3.525 35.293 31.823 -0.091 0.000 0.995 213 V HN 0.891 8.912 8.190 -0.104 0.107 0.424 214 D N 7.328 127.683 120.400 -0.075 0.000 2.193 214 D HA 0.520 nan 4.640 nan 0.000 0.244 214 D C -1.248 175.019 176.300 -0.056 0.000 1.064 214 D CA -0.451 53.502 54.000 -0.079 0.000 0.845 214 D CB 1.501 42.272 40.800 -0.049 0.000 1.148 214 D HN 0.197 8.534 8.370 -0.055 0.000 0.464 215 K N 3.487 123.846 120.400 -0.069 0.000 2.450 215 K HA 0.360 nan 4.320 nan 0.000 0.257 215 K C -1.385 175.230 176.600 0.024 0.000 0.953 215 K CA -2.217 54.060 56.287 -0.017 0.000 0.844 215 K CB 2.618 35.105 32.500 -0.022 0.000 1.103 215 K HN 0.735 8.809 8.250 -0.118 0.106 0.429 216 K N 4.692 125.133 120.400 0.068 0.000 2.218 216 K HA 0.214 nan 4.320 nan 0.000 0.276 216 K C -0.510 176.195 176.600 0.175 0.000 1.022 216 K CA -0.236 56.125 56.287 0.123 0.000 0.946 216 K CB 0.774 33.344 32.500 0.115 0.000 1.000 216 K HN 0.445 8.730 8.250 0.059 0.000 0.468 217 L N 5.807 127.184 121.223 0.256 0.000 2.265 217 L HA 0.199 nan 4.340 nan 0.000 0.288 217 L C -0.719 176.453 176.870 0.503 0.000 1.058 217 L CA -0.321 54.706 54.840 0.312 0.000 0.809 217 L CB -1.354 40.812 42.059 0.178 0.000 1.179 217 L HN 0.433 8.830 8.230 0.279 0.000 0.429 218 E N 0.000 120.438 120.200 0.397 0.000 2.725 218 E HA 0.000 nan 4.350 nan 0.000 0.291 218 E CA 0.000 56.604 56.400 0.340 0.000 0.976 218 E CB 0.000 29.945 29.700 0.409 0.000 0.812 218 E HN 0.000 8.535 8.360 0.292 0.000 0.440