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 1yud_1_G DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.895 176.000 -0.175 0.000 1.003 2 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 2 Q CB 0.000 28.663 28.738 -0.124 0.000 1.108 3 N N -0.285 118.288 118.700 -0.211 0.000 2.294 3 N HA 0.356 5.096 4.740 0.000 0.000 0.248 3 N C 1.197 176.394 175.510 -0.522 0.000 1.300 3 N CA 1.062 53.914 53.050 -0.330 0.000 0.925 3 N CB 0.780 39.157 38.487 -0.184 0.000 1.188 3 N HN 0.487 nan 8.380 nan 0.000 0.512 4 A N -0.129 122.317 122.820 -0.623 0.000 2.070 4 A HA -0.140 4.180 4.320 0.000 0.000 0.220 4 A C 1.428 178.910 177.584 -0.171 0.000 1.159 4 A CA 1.456 53.238 52.037 -0.426 0.000 0.656 4 A CB -0.640 18.213 19.000 -0.246 0.000 0.800 4 A HN 0.786 nan 8.150 nan 0.000 0.453 5 D N 0.834 121.118 120.400 -0.193 0.000 2.104 5 D HA -0.185 4.455 4.640 0.000 0.000 0.194 5 D C 1.202 177.432 176.300 -0.117 0.000 0.994 5 D CA 1.856 55.764 54.000 -0.152 0.000 0.830 5 D CB -0.553 40.166 40.800 -0.135 0.000 0.959 5 D HN 0.537 nan 8.370 nan 0.000 0.452 6 D N 0.009 120.324 120.400 -0.141 0.000 2.149 6 D HA -0.136 4.504 4.640 0.000 0.000 0.198 6 D C 1.928 178.181 176.300 -0.078 0.000 0.990 6 D CA 0.729 54.666 54.000 -0.105 0.000 0.839 6 D CB -0.480 40.180 40.800 -0.233 0.000 0.948 6 D HN 0.263 nan 8.370 nan 0.000 0.460 7 F N 0.343 120.257 119.950 -0.059 0.000 2.098 7 F HA -0.003 4.524 4.527 0.000 0.000 0.294 7 F C 2.340 178.087 175.800 -0.089 0.000 1.107 7 F CA 0.428 58.393 58.000 -0.057 0.000 1.234 7 F CB -0.252 38.715 39.000 -0.055 0.000 1.002 7 F HN -0.114 nan 8.300 nan 0.000 0.472 8 I N 0.249 120.863 120.570 0.074 0.000 2.264 8 I HA -0.340 3.830 4.170 0.000 0.000 0.248 8 I C 2.420 178.493 176.117 -0.072 0.000 1.111 8 I CA 1.581 62.849 61.300 -0.052 0.000 1.382 8 I CB -0.223 37.667 38.000 -0.183 0.000 1.060 8 I HN 0.138 nan 8.210 nan 0.000 0.418 9 K N 0.258 120.614 120.400 -0.073 0.000 1.980 9 K HA -0.186 4.134 4.320 0.000 0.000 0.208 9 K C 2.120 178.645 176.600 -0.126 0.000 1.043 9 K CA 1.710 57.922 56.287 -0.125 0.000 0.938 9 K CB -0.354 32.049 32.500 -0.163 0.000 0.724 9 K HN 0.172 nan 8.250 nan 0.000 0.438 10 F N 1.529 121.403 119.950 -0.126 0.000 2.102 10 F HA -0.093 4.434 4.527 0.000 0.000 0.298 10 F C 1.850 177.577 175.800 -0.122 0.000 1.105 10 F CA 1.238 59.165 58.000 -0.121 0.000 1.239 10 F CB -0.075 38.838 39.000 -0.146 0.000 0.991 10 F HN 0.022 nan 8.300 nan 0.000 0.474 11 L N -0.064 121.197 121.223 0.064 0.000 2.610 11 L HA -0.031 4.309 4.340 0.000 0.000 0.232 11 L C 0.149 176.920 176.870 -0.164 0.000 1.149 11 L CA 0.367 55.127 54.840 -0.134 0.000 0.872 11 L CB -0.963 40.897 42.059 -0.332 0.000 0.992 11 L HN 0.202 nan 8.230 nan 0.000 0.447 12 E N 0.634 120.773 120.200 -0.101 0.000 2.228 12 E HA -0.218 4.132 4.350 0.000 0.000 0.213 12 E C -0.276 176.249 176.600 -0.124 0.000 1.282 12 E CA 0.060 56.395 56.400 -0.108 0.000 0.707 12 E CB -1.587 28.054 29.700 -0.098 0.000 1.150 12 E HN 0.466 nan 8.360 nan 0.000 0.362 13 L N 1.025 122.181 121.223 -0.112 0.000 2.397 13 L HA 0.162 4.502 4.340 0.000 0.000 0.271 13 L C 1.507 178.348 176.870 -0.049 0.000 1.148 13 L CA 0.148 54.933 54.840 -0.092 0.000 0.825 13 L CB 0.445 42.490 42.059 -0.023 0.000 1.117 13 L HN 0.180 nan 8.230 nan 0.000 0.456 14 E N 1.784 121.915 120.200 -0.116 0.000 3.466 14 E HA 0.199 4.549 4.350 0.000 0.000 0.265 14 E C -0.717 175.998 176.600 0.191 0.000 1.291 14 E CA -0.563 55.804 56.400 -0.055 0.000 1.226 14 E CB 0.711 30.246 29.700 -0.274 0.000 1.404 14 E HN 0.453 nan 8.360 nan 0.000 0.697 15 Q N 0.853 120.735 119.800 0.137 0.000 2.339 15 Q HA 0.174 4.514 4.340 0.000 0.000 0.268 15 Q C -1.342 174.632 176.000 -0.044 0.000 1.027 15 Q CA -0.366 55.394 55.803 -0.071 0.000 0.759 15 Q CB 0.828 29.506 28.738 -0.100 0.000 1.244 15 Q HN 0.446 nan 8.270 nan 0.000 0.464 16 H N 2.083 121.047 119.070 -0.177 0.000 2.732 16 H HA 0.043 4.599 4.556 0.000 0.000 0.351 16 H C 0.824 175.993 175.328 -0.265 0.000 1.090 16 H CA 0.416 56.344 56.048 -0.200 0.000 1.431 16 H CB 1.548 31.066 29.762 -0.408 0.000 1.447 16 H HN 0.522 nan 8.280 nan 0.000 0.582 17 V N 4.166 123.807 119.914 -0.456 0.000 2.548 17 V HA -0.141 3.979 4.120 0.000 0.000 0.249 17 V C 1.743 177.793 176.094 -0.073 0.000 1.055 17 V CA 2.209 64.358 62.300 -0.252 0.000 1.065 17 V CB -0.529 31.130 31.823 -0.272 0.000 0.681 17 V HN 0.971 nan 8.190 nan 0.000 0.462 18 E N 0.564 120.842 120.200 0.129 0.000 2.516 18 E HA 0.207 4.557 4.350 0.000 0.000 0.199 18 E C 0.829 177.552 176.600 0.205 0.000 1.069 18 E CA 0.617 57.175 56.400 0.265 0.000 0.876 18 E CB -0.453 29.427 29.700 0.300 0.000 0.843 18 E HN 0.780 nan 8.360 nan 0.000 0.530 19 G N -0.405 108.432 108.800 0.062 0.000 3.055 19 G HA2 0.232 4.192 3.960 0.000 0.000 0.654 19 G HA3 0.232 4.192 3.960 0.000 0.000 0.654 19 G C 0.120 175.044 174.900 0.041 0.000 1.134 19 G CA -0.345 44.794 45.100 0.065 0.000 1.049 19 G HN 0.943 nan 8.290 nan 0.000 0.458 20 G N 0.024 108.680 108.800 -0.240 0.000 2.340 20 G HA2 0.563 4.523 3.960 0.000 0.000 0.282 20 G HA3 0.563 4.523 3.960 0.000 0.000 0.282 20 G C -1.084 173.384 174.900 -0.721 0.000 1.312 20 G CA -0.264 44.638 45.100 -0.329 0.000 0.942 20 G HN 1.360 nan 8.290 nan 0.000 0.495 21 F N 0.850 120.634 119.950 -0.277 0.000 2.547 21 F HA 0.752 5.279 4.527 0.000 0.000 0.316 21 F C 0.290 176.009 175.800 -0.135 0.000 1.121 21 F CA -0.567 57.368 58.000 -0.109 0.000 0.911 21 F CB 2.110 41.083 39.000 -0.045 0.000 1.179 21 F HN 0.830 nan 8.300 nan 0.000 0.443 22 Y N 0.313 120.595 120.300 -0.031 0.000 2.944 22 Y HA 0.867 5.417 4.550 0.000 0.000 0.312 22 Y C -1.087 174.881 175.900 0.113 0.000 1.417 22 Y CA -1.569 56.542 58.100 0.018 0.000 1.105 22 Y CB 1.919 40.392 38.460 0.021 0.000 1.364 22 Y HN 0.563 nan 8.280 nan 0.000 0.540 23 R N 1.564 121.973 120.500 -0.152 0.000 4.298 23 R HA 0.121 4.461 4.340 0.000 0.000 0.306 23 R C -1.708 174.693 176.300 0.169 0.000 0.944 23 R CA -0.126 55.838 56.100 -0.228 0.000 1.258 23 R CB 1.167 31.384 30.300 -0.139 0.000 1.313 23 R HN 0.938 nan 8.270 nan 0.000 0.502 24 S N 2.114 117.922 115.700 0.181 0.000 2.811 24 S HA -0.011 4.459 4.470 0.000 0.000 0.325 24 S C 0.987 175.723 174.600 0.227 0.000 1.224 24 S CA 0.533 58.890 58.200 0.262 0.000 1.125 24 S CB 0.538 63.874 63.200 0.227 0.000 0.867 24 S HN 0.597 nan 8.310 nan 0.000 0.512 25 S N 4.714 120.595 115.700 0.302 0.000 2.341 25 S HA 0.163 4.633 4.470 0.000 0.000 0.204 25 S C -0.196 174.525 174.600 0.201 0.000 1.038 25 S CA 0.829 59.225 58.200 0.326 0.000 1.013 25 S CB -0.298 63.128 63.200 0.377 0.000 0.994 25 S HN 0.808 nan 8.310 nan 0.000 0.430 26 Y N -0.218 120.211 120.300 0.216 0.000 2.662 26 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 26 Y C -0.008 175.895 175.900 0.005 0.000 1.066 26 Y CA -1.297 56.903 58.100 0.166 0.000 1.116 26 Y CB 1.022 39.674 38.460 0.319 0.000 1.308 26 Y HN 0.083 nan 8.280 nan 0.000 0.502 27 R N -0.283 120.156 120.500 -0.103 0.000 2.698 27 R HA 0.590 4.930 4.340 0.000 0.000 0.275 27 R C -0.300 175.498 176.300 -0.837 0.000 1.001 27 R CA -0.462 55.350 56.100 -0.480 0.000 0.896 27 R CB 2.030 32.219 30.300 -0.185 0.000 1.218 27 R HN 0.770 nan 8.270 nan 0.000 0.462 28 S N 0.834 115.719 115.700 -1.359 0.000 2.680 28 S HA 0.027 4.497 4.470 0.000 0.000 0.249 28 S C -0.165 174.224 174.600 -0.351 0.000 1.358 28 S CA 0.350 57.955 58.200 -0.993 0.000 0.963 28 S CB 0.258 62.895 63.200 -0.938 0.000 0.984 28 S HN 0.673 nan 8.310 nan 0.000 0.584 29 E N 0.143 120.251 120.200 -0.154 0.000 3.521 29 E HA 0.218 4.568 4.350 0.000 0.000 0.183 29 E C -1.177 175.414 176.600 -0.015 0.000 0.981 29 E CA -0.191 56.174 56.400 -0.058 0.000 1.349 29 E CB 0.883 30.579 29.700 -0.007 0.000 1.102 29 E HN 0.724 nan 8.360 nan 0.000 0.449 30 T N -2.365 112.177 114.554 -0.021 0.000 2.886 30 T HA 0.765 5.115 4.350 0.000 0.000 0.330 30 T C -0.856 173.860 174.700 0.027 0.000 1.488 30 T CA -0.888 61.225 62.100 0.023 0.000 1.054 30 T CB 1.977 70.878 68.868 0.055 0.000 1.348 30 T HN 0.056 nan 8.240 nan 0.000 0.489 31 A N 0.982 123.839 122.820 0.062 0.000 2.479 31 A HA 0.812 5.132 4.320 0.000 0.000 0.296 31 A C 0.309 178.010 177.584 0.195 0.000 1.121 31 A CA -1.155 50.943 52.037 0.102 0.000 0.743 31 A CB 1.189 20.229 19.000 0.067 0.000 1.323 31 A HN 1.069 nan 8.150 nan 0.000 0.415 32 F N 0.459 120.429 119.950 0.033 0.000 2.186 32 F HA 0.010 4.537 4.527 0.000 0.000 0.299 32 F C 0.108 175.925 175.800 0.029 0.000 1.090 32 F CA 1.451 59.475 58.000 0.040 0.000 1.307 32 F CB 0.281 39.311 39.000 0.050 0.000 1.019 32 F HN 0.735 nan 8.300 nan 0.000 0.489 33 D N -1.817 118.620 120.400 0.060 0.000 2.648 33 D HA 0.184 4.824 4.640 0.000 0.000 0.244 33 D C -2.719 173.564 176.300 -0.028 0.000 1.244 33 D CA -2.028 51.929 54.000 -0.072 0.000 0.772 33 D CB 0.575 41.215 40.800 -0.267 0.000 1.379 33 D HN -0.281 nan 8.370 nan 0.000 0.428 34 P HA 0.025 nan 4.420 nan 0.000 0.261 34 P C 0.543 177.828 177.300 -0.024 0.000 1.297 34 P CA 0.894 63.983 63.100 -0.018 0.000 0.757 34 P CB 0.033 31.724 31.700 -0.016 0.000 1.149 35 S N -2.732 112.946 115.700 -0.036 0.000 2.591 35 S HA 0.222 4.692 4.470 0.000 0.000 0.235 35 S C 1.044 175.634 174.600 -0.017 0.000 1.074 35 S CA -0.238 57.942 58.200 -0.034 0.000 0.925 35 S CB 0.289 63.456 63.200 -0.054 0.000 0.818 35 S HN -0.108 nan 8.310 nan 0.000 0.535 36 R N 0.431 120.932 120.500 0.001 0.000 2.943 36 R HA 0.611 4.951 4.340 0.000 0.000 0.246 36 R C -0.217 176.116 176.300 0.056 0.000 1.201 36 R CA -0.712 55.410 56.100 0.037 0.000 1.056 36 R CB 0.323 30.678 30.300 0.093 0.000 1.243 36 R HN 0.263 nan 8.270 nan 0.000 0.498 37 Q N 0.019 119.855 119.800 0.059 0.000 2.665 37 Q HA 0.265 4.605 4.340 0.000 0.000 0.176 37 Q C 1.034 177.079 176.000 0.076 0.000 1.025 37 Q CA -0.487 55.332 55.803 0.025 0.000 0.953 37 Q CB 0.521 29.226 28.738 -0.054 0.000 2.143 37 Q HN 0.283 nan 8.270 nan 0.000 0.464 38 L N -0.415 120.806 121.223 -0.004 0.000 2.185 38 L HA 0.173 4.513 4.340 0.000 0.000 0.198 38 L C -0.096 176.887 176.870 0.188 0.000 1.079 38 L CA 1.061 55.955 54.840 0.089 0.000 0.780 38 L CB 0.293 42.407 42.059 0.092 0.000 0.955 38 L HN 0.584 nan 8.230 nan 0.000 0.462 39 W N -1.607 119.748 121.300 0.091 0.000 3.213 39 W HA 0.602 5.262 4.660 0.000 0.000 0.318 39 W C -1.265 175.322 176.519 0.114 0.000 1.248 39 W CA -0.613 56.788 57.345 0.093 0.000 1.187 39 W CB 0.564 30.059 29.460 0.059 0.000 1.403 39 W HN 0.006 nan 8.180 nan 0.000 0.556 40 S N 0.904 116.868 115.700 0.439 0.000 2.383 40 S HA 0.305 4.775 4.470 0.000 0.000 0.196 40 S C -0.721 174.114 174.600 0.392 0.000 1.364 40 S CA -0.398 57.986 58.200 0.306 0.000 1.212 40 S CB 0.840 64.173 63.200 0.222 0.000 1.171 40 S HN 0.628 nan 8.310 nan 0.000 0.456 41 S N 3.417 119.458 115.700 0.568 0.000 2.564 41 S HA 0.688 5.158 4.470 0.000 0.000 0.278 41 S C 0.165 174.927 174.600 0.270 0.000 1.333 41 S CA -0.495 57.913 58.200 0.348 0.000 1.048 41 S CB -0.280 63.101 63.200 0.302 0.000 0.900 41 S HN 0.991 nan 8.310 nan 0.000 0.505 42 I N 0.869 121.541 120.570 0.170 0.000 3.102 42 I HA 0.571 4.741 4.170 0.000 0.000 0.310 42 I C -1.318 174.901 176.117 0.169 0.000 1.246 42 I CA -1.361 60.075 61.300 0.226 0.000 0.979 42 I CB 1.271 39.434 38.000 0.273 0.000 1.267 42 I HN 0.515 nan 8.210 nan 0.000 0.451 43 Y N 1.668 122.094 120.300 0.210 0.000 2.436 43 Y HA 0.713 5.263 4.550 0.000 0.000 0.336 43 Y C -0.587 175.471 175.900 0.263 0.000 1.318 43 Y CA -0.022 58.194 58.100 0.193 0.000 1.493 43 Y CB 1.202 39.733 38.460 0.119 0.000 1.547 43 Y HN 0.536 nan 8.280 nan 0.000 0.549 44 F N 1.131 121.224 119.950 0.239 0.000 2.655 44 F HA 0.394 4.921 4.527 0.000 0.000 0.324 44 F C -2.336 173.543 175.800 0.132 0.000 1.081 44 F CA -0.961 57.112 58.000 0.122 0.000 1.088 44 F CB 0.592 39.535 39.000 -0.095 0.000 1.327 44 F HN 0.303 nan 8.300 nan 0.000 0.522 45 L N 5.710 127.115 121.223 0.304 0.000 2.370 45 L HA 0.862 5.202 4.340 0.000 0.000 0.266 45 L C -2.078 175.037 176.870 0.408 0.000 1.002 45 L CA -0.746 54.298 54.840 0.341 0.000 0.818 45 L CB 1.856 44.054 42.059 0.232 0.000 1.325 45 L HN 0.613 nan 8.230 nan 0.000 0.418 46 L N 4.278 125.746 121.223 0.408 0.000 2.343 46 L HA 0.582 4.922 4.340 0.000 0.000 0.278 46 L C -0.121 176.955 176.870 0.344 0.000 0.996 46 L CA -0.032 55.047 54.840 0.397 0.000 0.831 46 L CB 1.346 43.636 42.059 0.386 0.000 1.232 46 L HN 0.673 nan 8.230 nan 0.000 0.413 47 R N 1.255 121.951 120.500 0.327 0.000 2.546 47 R HA 0.292 4.632 4.340 0.000 0.000 0.266 47 R C 0.923 177.358 176.300 0.225 0.000 1.086 47 R CA -0.010 56.246 56.100 0.260 0.000 1.160 47 R CB 1.145 31.578 30.300 0.222 0.000 1.138 47 R HN 0.734 nan 8.270 nan 0.000 0.567 48 T N -0.005 114.661 114.554 0.186 0.000 2.802 48 T HA -0.156 4.194 4.350 0.000 0.000 0.269 48 T C 1.044 175.826 174.700 0.136 0.000 1.062 48 T CA 1.671 63.864 62.100 0.154 0.000 1.133 48 T CB -0.128 68.814 68.868 0.123 0.000 0.852 48 T HN 0.765 nan 8.240 nan 0.000 0.485 49 G N 0.957 109.845 108.800 0.146 0.000 4.432 49 G HA2 0.357 4.317 3.960 0.000 0.000 0.294 49 G HA3 0.357 4.317 3.960 0.000 0.000 0.294 49 G C -0.384 174.609 174.900 0.155 0.000 1.141 49 G CA -0.372 44.806 45.100 0.130 0.000 0.895 49 G HN 0.143 nan 8.290 nan 0.000 0.548 50 E N 0.345 120.655 120.200 0.184 0.000 2.244 50 E HA 0.680 5.031 4.350 0.000 0.000 0.266 50 E C -0.459 176.256 176.600 0.192 0.000 0.914 50 E CA -0.660 55.867 56.400 0.212 0.000 0.794 50 E CB 2.870 32.739 29.700 0.282 0.000 1.210 50 E HN 0.330 nan 8.360 nan 0.000 0.414 51 V N -1.951 118.081 119.914 0.198 0.000 3.048 51 V HA 0.519 4.639 4.120 0.000 0.000 0.303 51 V C -0.458 175.779 176.094 0.239 0.000 1.214 51 V CA -0.962 61.425 62.300 0.146 0.000 0.984 51 V CB 1.963 33.755 31.823 -0.051 0.000 1.054 51 V HN 0.499 nan 8.190 nan 0.000 0.430 52 S N 1.484 117.353 115.700 0.281 0.000 2.399 52 S HA 0.479 4.949 4.470 0.000 0.000 0.301 52 S C -0.199 174.584 174.600 0.304 0.000 1.093 52 S CA -0.238 58.212 58.200 0.415 0.000 1.077 52 S CB -0.682 62.834 63.200 0.527 0.000 0.980 52 S HN 0.895 nan 8.310 nan 0.000 0.494 53 H N 3.489 122.682 119.070 0.204 0.000 2.964 53 H HA 0.116 4.672 4.556 0.000 0.000 0.328 53 H C 0.024 175.569 175.328 0.361 0.000 1.030 53 H CA 0.037 56.166 56.048 0.135 0.000 1.445 53 H CB -0.022 29.816 29.762 0.127 0.000 1.449 53 H HN 0.599 nan 8.280 nan 0.000 0.581 54 F N 4.065 124.180 119.950 0.276 0.000 2.473 54 F HA -0.091 4.436 4.527 0.000 0.000 0.405 54 F C 1.085 177.064 175.800 0.298 0.000 0.988 54 F CA 0.427 58.547 58.000 0.199 0.000 1.096 54 F CB -0.313 38.768 39.000 0.135 0.000 0.944 54 F HN 0.752 nan 8.300 nan 0.000 0.530 55 H N 1.556 120.730 119.070 0.173 0.000 2.906 55 H HA 0.826 5.382 4.556 0.000 0.000 0.337 55 H C -0.862 174.446 175.328 -0.034 0.000 1.257 55 H CA -1.476 54.590 56.048 0.030 0.000 1.192 55 H CB 1.736 31.471 29.762 -0.046 0.000 1.912 55 H HN 0.537 nan 8.280 nan 0.000 0.573 56 R N 0.632 121.187 120.500 0.091 0.000 2.680 56 R HA 0.458 4.798 4.340 0.000 0.000 0.269 56 R C -2.129 174.323 176.300 0.254 0.000 1.026 56 R CA -0.777 55.431 56.100 0.179 0.000 0.889 56 R CB 1.887 32.357 30.300 0.284 0.000 1.241 56 R HN 0.562 nan 8.270 nan 0.000 0.463 57 L N 0.468 121.887 121.223 0.328 0.000 2.283 57 L HA 0.504 4.844 4.340 0.000 0.000 0.259 57 L C 0.904 177.936 176.870 0.270 0.000 1.027 57 L CA -0.513 54.535 54.840 0.347 0.000 0.828 57 L CB 2.084 44.389 42.059 0.409 0.000 1.380 57 L HN 0.712 nan 8.230 nan 0.000 0.425 58 T N -0.293 114.419 114.554 0.265 0.000 3.188 58 T HA 0.613 4.963 4.350 0.000 0.000 0.250 58 T C 0.193 175.016 174.700 0.206 0.000 1.077 58 T CA 0.472 62.695 62.100 0.205 0.000 0.967 58 T CB -0.183 68.792 68.868 0.179 0.000 1.006 58 T HN 0.608 nan 8.240 nan 0.000 0.552 59 A N 0.553 123.511 122.820 0.231 0.000 2.609 59 A HA 0.615 4.935 4.320 0.000 0.000 0.291 59 A C -1.498 176.193 177.584 0.179 0.000 1.096 59 A CA -0.959 51.199 52.037 0.203 0.000 0.684 59 A CB 1.013 20.153 19.000 0.234 0.000 1.282 59 A HN 0.092 nan 8.150 nan 0.000 0.412 60 D N 0.599 121.074 120.400 0.125 0.000 2.360 60 D HA 0.498 5.138 4.640 0.000 0.000 0.242 60 D C 0.112 176.477 176.300 0.107 0.000 1.184 60 D CA 0.430 54.476 54.000 0.076 0.000 0.930 60 D CB 1.096 41.910 40.800 0.024 0.000 1.161 60 D HN 0.614 nan 8.370 nan 0.000 0.447 64 Y N 3.079 123.400 120.300 0.035 0.000 2.383 64 Y HA 0.354 4.904 4.550 0.000 0.000 0.344 64 Y C 0.483 176.266 175.900 -0.195 0.000 0.986 64 Y CA -0.787 57.266 58.100 -0.078 0.000 1.175 64 Y CB 0.473 38.813 38.460 -0.201 0.000 1.152 64 Y HN 0.249 nan 8.280 nan 0.000 0.511 65 F N 4.527 124.455 119.950 -0.036 0.000 2.484 65 F HA 0.094 4.621 4.527 0.000 0.000 0.360 65 F C 0.775 176.494 175.800 -0.134 0.000 1.101 65 F CA 0.264 58.231 58.000 -0.056 0.000 1.251 65 F CB 0.461 39.463 39.000 0.003 0.000 1.132 65 F HN 0.643 nan 8.300 nan 0.000 0.570 66 H N 3.987 122.705 119.070 -0.586 0.000 2.429 66 H HA 0.584 5.140 4.556 0.000 0.000 0.303 66 H C 0.082 175.230 175.328 -0.300 0.000 1.201 66 H CA 0.809 56.683 56.048 -0.289 0.000 1.776 66 H CB -0.111 29.508 29.762 -0.238 0.000 1.505 66 H HN 0.577 nan 8.280 nan 0.000 0.631 67 A N -0.834 121.747 122.820 -0.398 0.000 2.567 67 A HA 0.601 4.921 4.320 0.000 0.000 0.289 67 A C 0.022 177.380 177.584 -0.377 0.000 1.177 67 A CA 0.065 52.020 52.037 -0.137 0.000 0.694 67 A CB 1.257 20.306 19.000 0.082 0.000 1.292 67 A HN 0.767 nan 8.150 nan 0.000 0.425 68 G N -0.868 107.734 108.800 -0.331 0.000 2.587 68 G HA2 0.238 4.198 3.960 0.000 0.000 0.212 68 G HA3 0.238 4.198 3.960 0.000 0.000 0.212 68 G C -0.184 174.621 174.900 -0.160 0.000 1.327 68 G CA 0.325 44.937 45.100 -0.813 0.000 0.898 68 G HN 1.245 nan 8.290 nan 0.000 0.551 69 Q N -0.281 119.419 119.800 -0.167 0.000 2.443 69 Q HA 0.608 4.948 4.340 0.000 0.000 0.232 69 Q C 0.451 176.575 176.000 0.207 0.000 1.026 69 Q CA 0.604 56.428 55.803 0.036 0.000 0.924 69 Q CB 0.567 29.325 28.738 0.034 0.000 1.256 69 Q HN 0.727 nan 8.270 nan 0.000 0.519 70 S N 2.091 117.843 115.700 0.087 0.000 2.399 70 S HA 0.310 4.780 4.470 0.000 0.000 0.301 70 S C 0.026 174.665 174.600 0.064 0.000 1.093 70 S CA -0.481 57.730 58.200 0.018 0.000 1.077 70 S CB -0.118 62.967 63.200 -0.191 0.000 0.980 70 S HN 0.453 nan 8.310 nan 0.000 0.494 71 L N 2.523 123.850 121.223 0.172 0.000 2.257 71 L HA 0.179 4.519 4.340 0.000 0.000 0.208 71 L C 0.709 177.570 176.870 -0.014 0.000 1.157 71 L CA 0.154 55.064 54.840 0.117 0.000 0.836 71 L CB -0.035 42.134 42.059 0.183 0.000 1.175 71 L HN 0.469 nan 8.230 nan 0.000 0.589 72 T N 0.034 114.566 114.554 -0.036 0.000 2.942 72 T HA 0.586 4.936 4.350 0.000 0.000 0.327 72 T C -0.849 173.718 174.700 -0.222 0.000 1.360 72 T CA -0.533 61.452 62.100 -0.191 0.000 1.055 72 T CB 1.858 70.660 68.868 -0.111 0.000 1.261 72 T HN 0.254 nan 8.240 nan 0.000 0.485 73 I N 2.046 122.315 120.570 -0.501 0.000 2.545 73 I HA 0.606 4.776 4.170 0.000 0.000 0.292 73 I C -1.181 174.655 176.117 -0.468 0.000 1.040 73 I CA -0.951 60.111 61.300 -0.396 0.000 1.068 73 I CB 1.700 39.290 38.000 -0.683 0.000 1.251 73 I HN 0.578 nan 8.210 nan 0.000 0.424 77 S N 7.019 122.539 115.700 -0.299 0.000 2.672 77 S HA 0.578 5.048 4.470 0.000 0.000 0.276 77 S C -1.906 172.535 174.600 -0.266 0.000 1.207 77 S CA -1.038 57.031 58.200 -0.219 0.000 1.002 77 S CB 1.366 64.476 63.200 -0.149 0.000 0.998 77 S HN 0.585 nan 8.310 nan 0.000 0.542 78 P HA 0.003 nan 4.420 nan 0.000 0.236 78 P C 0.229 177.532 177.300 0.005 0.000 1.172 78 P CA 0.921 64.005 63.100 -0.026 0.000 0.759 78 P CB 0.058 31.767 31.700 0.015 0.000 0.843 79 E N -1.004 119.153 120.200 -0.071 0.000 2.413 79 E HA 0.287 4.637 4.350 0.000 0.000 0.203 79 E C 1.330 177.890 176.600 -0.066 0.000 0.957 79 E CA 0.753 57.137 56.400 -0.027 0.000 0.950 79 E CB -0.106 29.575 29.700 -0.032 0.000 0.957 79 E HN 0.211 nan 8.360 nan 0.000 0.497 80 G N 1.427 110.073 108.800 -0.256 0.000 2.151 80 G HA2 -0.237 3.723 3.960 0.000 0.000 0.156 80 G HA3 -0.237 3.723 3.960 0.000 0.000 0.156 80 G C -0.313 174.525 174.900 -0.104 0.000 1.017 80 G CA -0.103 44.807 45.100 -0.315 0.000 0.686 80 G HN 0.164 nan 8.290 nan 0.000 0.503 81 E N 0.248 120.365 120.200 -0.137 0.000 2.194 81 E HA 0.480 4.830 4.350 0.000 0.000 0.284 81 E C -0.117 176.395 176.600 -0.147 0.000 1.035 81 E CA -0.871 55.476 56.400 -0.088 0.000 0.836 81 E CB 0.564 30.210 29.700 -0.091 0.000 1.070 81 E HN 0.291 nan 8.360 nan 0.000 0.401 82 L N 6.049 127.174 121.223 -0.162 0.000 2.270 82 L HA 0.276 4.616 4.340 0.000 0.000 0.286 82 L C -0.223 176.525 176.870 -0.202 0.000 1.059 82 L CA -0.014 54.645 54.840 -0.303 0.000 0.839 82 L CB 0.600 42.260 42.059 -0.664 0.000 1.221 82 L HN 0.568 nan 8.230 nan 0.000 0.431 83 T N 0.942 115.387 114.554 -0.182 0.000 2.880 83 T HA 0.917 5.267 4.350 0.000 0.000 0.279 83 T C -0.072 174.503 174.700 -0.210 0.000 0.990 83 T CA -0.204 61.799 62.100 -0.162 0.000 0.938 83 T CB 1.544 70.332 68.868 -0.132 0.000 1.206 83 T HN 0.654 nan 8.240 nan 0.000 0.573 84 T N -2.062 112.344 114.554 -0.247 0.000 2.957 84 T HA 0.720 5.070 4.350 0.000 0.000 0.336 84 T C -0.856 173.603 174.700 -0.401 0.000 1.462 84 T CA -0.833 61.030 62.100 -0.394 0.000 1.073 84 T CB 1.178 69.795 68.868 -0.418 0.000 1.319 84 T HN 1.226 nan 8.240 nan 0.000 0.485 85 A N 1.524 124.001 122.820 -0.572 0.000 2.530 85 A HA 0.903 5.223 4.320 0.000 0.000 0.288 85 A C -1.626 175.596 177.584 -0.603 0.000 1.172 85 A CA -0.947 50.699 52.037 -0.651 0.000 0.733 85 A CB 1.802 20.035 19.000 -1.279 0.000 1.320 85 A HN 0.641 nan 8.150 nan 0.000 0.419 86 Q N 0.183 119.677 119.800 -0.510 0.000 2.292 86 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 86 Q C -1.888 173.909 176.000 -0.337 0.000 1.024 86 Q CA -0.428 55.156 55.803 -0.365 0.000 0.768 86 Q CB 2.155 30.743 28.738 -0.250 0.000 1.250 86 Q HN 0.614 nan 8.270 nan 0.000 0.447 87 L N 1.674 122.732 121.223 -0.275 0.000 2.294 87 L HA 0.845 5.186 4.340 0.000 0.000 0.283 87 L C -0.303 176.418 176.870 -0.248 0.000 1.015 87 L CA 0.195 54.933 54.840 -0.170 0.000 0.831 87 L CB 1.245 43.285 42.059 -0.032 0.000 1.217 87 L HN 0.719 nan 8.230 nan 0.000 0.420 88 G N 3.567 112.093 108.800 -0.457 0.000 2.490 88 G HA2 0.242 4.202 3.960 0.000 0.000 0.308 88 G HA3 0.242 4.202 3.960 0.000 0.000 0.308 88 G C -0.482 173.978 174.900 -0.734 0.000 1.286 88 G CA -0.694 43.815 45.100 -0.986 0.000 0.825 88 G HN 0.437 nan 8.290 nan 0.000 0.479 89 L N -0.140 120.682 121.223 -0.668 0.000 2.640 89 L HA 0.294 4.634 4.340 0.000 0.000 0.230 89 L C 0.310 177.065 176.870 -0.192 0.000 1.123 89 L CA 0.094 54.747 54.840 -0.312 0.000 0.900 89 L CB 0.426 42.373 42.059 -0.188 0.000 1.146 89 L HN 0.391 nan 8.230 nan 0.000 0.484 90 D N 0.485 120.760 120.400 -0.208 0.000 2.479 90 D HA 0.195 4.835 4.640 0.000 0.000 0.218 90 D C 1.083 177.314 176.300 -0.116 0.000 1.131 90 D CA -0.141 53.779 54.000 -0.133 0.000 0.916 90 D CB 0.672 41.400 40.800 -0.121 0.000 1.022 90 D HN 0.057 nan 8.370 nan 0.000 0.515 91 L N 2.585 123.754 121.223 -0.090 0.000 2.275 91 L HA -0.016 4.324 4.340 0.000 0.000 0.215 91 L C 2.439 179.271 176.870 -0.064 0.000 1.119 91 L CA 0.721 55.517 54.840 -0.074 0.000 0.790 91 L CB -0.442 41.584 42.059 -0.056 0.000 0.919 91 L HN 0.424 nan 8.230 nan 0.000 0.443 92 A N 0.676 123.461 122.820 -0.059 0.000 1.884 92 A HA -0.116 4.204 4.320 0.000 0.000 0.219 92 A C 1.780 179.331 177.584 -0.055 0.000 1.197 92 A CA 1.858 53.865 52.037 -0.050 0.000 0.637 92 A CB -0.663 18.310 19.000 -0.045 0.000 0.827 92 A HN 0.405 nan 8.150 nan 0.000 0.450 93 A N -2.016 120.764 122.820 -0.067 0.000 2.529 93 A HA 0.511 4.831 4.320 0.000 0.000 0.269 93 A C 1.634 179.170 177.584 -0.080 0.000 1.509 93 A CA 0.277 52.272 52.037 -0.071 0.000 0.857 93 A CB -0.654 18.299 19.000 -0.078 0.000 1.531 93 A HN 0.881 nan 8.150 nan 0.000 0.541 94 G N -0.985 107.762 108.800 -0.090 0.000 2.776 94 G HA2 0.144 4.104 3.960 0.000 0.000 0.209 94 G HA3 0.144 4.104 3.960 0.000 0.000 0.209 94 G C 0.344 175.175 174.900 -0.114 0.000 1.145 94 G CA 0.225 45.268 45.100 -0.095 0.000 0.791 94 G HN 0.716 nan 8.290 nan 0.000 0.530 95 E N -0.034 120.089 120.200 -0.130 0.000 2.392 95 E HA 0.422 4.772 4.350 0.000 0.000 0.264 95 E C -0.095 176.425 176.600 -0.134 0.000 1.024 95 E CA 0.183 56.487 56.400 -0.160 0.000 0.903 95 E CB 0.621 30.207 29.700 -0.191 0.000 0.963 95 E HN -0.004 nan 8.360 nan 0.000 0.432 96 R N 2.804 123.226 120.500 -0.129 0.000 2.673 96 R HA 0.234 4.574 4.340 0.000 0.000 0.281 96 R C -2.196 174.058 176.300 -0.077 0.000 0.991 96 R CA -1.875 54.178 56.100 -0.078 0.000 0.896 96 R CB 1.205 31.496 30.300 -0.015 0.000 1.201 96 R HN 0.254 nan 8.270 nan 0.000 0.457 97 P HA -0.105 nan 4.420 nan 0.000 0.218 97 P C -0.565 176.788 177.300 0.088 0.000 1.149 97 P CA 1.122 64.237 63.100 0.024 0.000 0.817 97 P CB 0.434 32.167 31.700 0.054 0.000 0.785 98 Q N -1.417 118.398 119.800 0.025 0.000 2.306 98 Q HA 0.610 4.950 4.340 0.000 0.000 0.265 98 Q C -1.114 174.899 176.000 0.022 0.000 1.022 98 Q CA -0.682 55.087 55.803 -0.056 0.000 0.853 98 Q CB 1.942 30.594 28.738 -0.144 0.000 1.327 98 Q HN -0.028 nan 8.270 nan 0.000 0.449 99 F N 1.093 120.914 119.950 -0.216 0.000 2.713 99 F HA 0.606 5.133 4.527 0.000 0.000 0.311 99 F C -2.225 173.439 175.800 -0.226 0.000 1.141 99 F CA -0.919 56.950 58.000 -0.218 0.000 0.939 99 F CB 1.474 40.324 39.000 -0.249 0.000 1.325 99 F HN 0.486 nan 8.300 nan 0.000 0.453 100 L N 4.600 125.237 121.223 -0.978 0.000 2.408 100 L HA 0.857 5.197 4.340 0.000 0.000 0.268 100 L C -2.051 174.423 176.870 -0.660 0.000 0.986 100 L CA -0.814 53.675 54.840 -0.584 0.000 0.820 100 L CB 1.929 43.710 42.059 -0.464 0.000 1.303 100 L HN 0.587 nan 8.230 nan 0.000 0.411 101 V N 7.124 126.833 119.914 -0.342 0.000 2.378 101 V HA 0.644 4.765 4.120 0.000 0.000 0.288 101 V C -2.157 173.757 176.094 -0.300 0.000 1.016 101 V CA -1.935 60.120 62.300 -0.408 0.000 0.840 101 V CB 1.840 33.184 31.823 -0.799 0.000 0.994 101 V HN 0.783 nan 8.190 nan 0.000 0.431 102 P HA 0.148 nan 4.420 nan 0.000 0.269 102 P C -0.891 176.382 177.300 -0.045 0.000 1.215 102 P CA -0.265 62.759 63.100 -0.126 0.000 0.780 102 P CB 0.502 32.130 31.700 -0.120 0.000 0.898 103 K N 0.537 120.948 120.400 0.018 0.000 2.295 103 K HA 0.411 4.731 4.320 0.000 0.000 0.270 103 K C 0.980 177.628 176.600 0.080 0.000 1.011 103 K CA -0.056 56.285 56.287 0.090 0.000 0.953 103 K CB -0.296 32.266 32.500 0.102 0.000 0.956 103 K HN 0.713 nan 8.250 nan 0.000 0.477 104 G N 1.034 109.907 108.800 0.122 0.000 2.241 104 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 104 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 104 G C 0.153 175.101 174.900 0.080 0.000 0.998 104 G CA 0.017 45.175 45.100 0.097 0.000 0.621 104 G HN 0.905 nan 8.290 nan 0.000 0.519 105 C N 2.180 121.534 119.300 0.090 0.000 2.499 105 C HA 0.688 5.148 4.460 0.000 0.000 0.386 105 C C 0.999 176.114 174.990 0.208 0.000 1.293 105 C CA -0.904 58.159 59.018 0.075 0.000 1.884 105 C CB -0.899 26.843 27.740 0.003 0.000 2.509 105 C HN 0.360 nan 8.230 nan 0.000 0.566 106 I N 8.264 128.861 120.570 0.044 0.000 2.291 106 I HA 0.351 4.521 4.170 0.000 0.000 0.290 106 I C -0.004 176.050 176.117 -0.104 0.000 1.050 106 I CA -0.026 61.248 61.300 -0.043 0.000 1.245 106 I CB -0.121 37.749 38.000 -0.216 0.000 1.405 106 I HN 0.670 nan 8.210 nan 0.000 0.478 107 F N 4.172 123.981 119.950 -0.235 0.000 2.639 107 F HA 1.013 5.540 4.527 0.000 0.000 0.339 107 F C 0.325 176.220 175.800 0.158 0.000 1.071 107 F CA -1.100 56.793 58.000 -0.179 0.000 0.994 107 F CB 0.691 39.598 39.000 -0.156 0.000 1.341 107 F HN 0.321 nan 8.300 nan 0.000 0.498 108 G N -0.698 108.419 108.800 0.528 0.000 3.166 108 G HA2 0.623 4.583 3.960 0.000 0.000 0.267 108 G HA3 0.623 4.583 3.960 0.000 0.000 0.267 108 G C -1.599 173.585 174.900 0.474 0.000 1.256 108 G CA -0.660 44.803 45.100 0.605 0.000 0.859 108 G HN 1.063 nan 8.290 nan 0.000 0.590 109 S N -2.408 113.518 115.700 0.377 0.000 2.608 109 S HA 0.736 5.206 4.470 0.000 0.000 0.285 109 S C -0.923 173.837 174.600 0.265 0.000 1.108 109 S CA 0.727 59.124 58.200 0.329 0.000 0.858 109 S CB 0.898 64.285 63.200 0.312 0.000 1.077 109 S HN 2.411 nan 8.310 nan 0.000 0.450 113 Q N 0.604 120.444 119.800 0.067 0.000 3.198 113 Q HA 0.456 4.796 4.340 0.000 0.000 0.224 113 Q C -0.714 175.337 176.000 0.085 0.000 1.112 113 Q CA 0.077 55.919 55.803 0.065 0.000 0.592 113 Q CB 0.771 29.542 28.738 0.055 0.000 4.128 113 Q HN -0.103 nan 8.270 nan 0.000 0.328 114 D N -1.803 118.652 120.400 0.092 0.000 2.482 114 D HA 0.446 5.086 4.640 0.000 0.000 0.223 114 D C 0.444 176.836 176.300 0.153 0.000 1.262 114 D CA 0.259 54.328 54.000 0.116 0.000 1.125 114 D CB 0.081 40.943 40.800 0.103 0.000 1.196 114 D HN 0.654 nan 8.370 nan 0.000 0.594 115 G N 0.266 109.182 108.800 0.193 0.000 2.675 115 G HA2 -0.249 3.711 3.960 0.000 0.000 0.312 115 G HA3 -0.249 3.711 3.960 0.000 0.000 0.312 115 G C 0.017 175.203 174.900 0.478 0.000 1.186 115 G CA 1.442 46.734 45.100 0.321 0.000 0.965 115 G HN 0.731 nan 8.290 nan 0.000 0.548 116 F N -2.505 117.520 119.950 0.125 0.000 3.485 116 F HA 0.783 5.310 4.527 0.000 0.000 0.328 116 F C -0.529 175.352 175.800 0.134 0.000 1.111 116 F CA -0.378 57.699 58.000 0.129 0.000 0.847 116 F CB 0.786 39.859 39.000 0.120 0.000 1.558 116 F HN 1.111 nan 8.300 nan 0.000 0.491 117 S N 0.587 116.315 115.700 0.046 0.000 2.556 117 S HA 0.652 5.122 4.470 0.000 0.000 0.280 117 S C -2.367 172.231 174.600 -0.004 0.000 1.141 117 S CA -0.473 57.656 58.200 -0.118 0.000 0.883 117 S CB 1.882 65.126 63.200 0.073 0.000 1.103 117 S HN 0.924 nan 8.310 nan 0.000 0.453 118 L N 3.181 124.267 121.223 -0.229 0.000 2.385 118 L HA 0.913 5.253 4.340 0.000 0.000 0.273 118 L C -1.359 175.437 176.870 -0.124 0.000 0.990 118 L CA -0.348 54.422 54.840 -0.117 0.000 0.821 118 L CB 1.709 43.588 42.059 -0.300 0.000 1.279 118 L HN 0.548 nan 8.230 nan 0.000 0.412 119 V N 2.612 122.592 119.914 0.110 0.000 3.007 119 V HA 0.793 4.913 4.120 0.000 0.000 0.311 119 V C 0.023 176.211 176.094 0.156 0.000 1.120 119 V CA -0.436 61.880 62.300 0.027 0.000 0.980 119 V CB 2.182 33.976 31.823 -0.049 0.000 1.033 119 V HN 0.823 nan 8.190 nan 0.000 0.429 120 G N 1.223 110.004 108.800 -0.033 0.000 3.302 120 G HA2 0.487 4.447 3.960 0.000 0.000 0.338 120 G HA3 0.487 4.447 3.960 0.000 0.000 0.338 120 G C -0.241 174.655 174.900 -0.006 0.000 1.405 120 G CA -0.219 44.911 45.100 0.049 0.000 1.090 120 G HN 0.760 nan 8.290 nan 0.000 0.482 124 S N 3.165 118.969 115.700 0.174 0.000 2.066 124 S HA -0.109 4.361 4.470 0.000 0.000 0.529 124 S C -1.193 173.519 174.600 0.186 0.000 0.923 124 S CA 2.728 61.017 58.200 0.149 0.000 3.312 124 S CB -0.999 62.279 63.200 0.131 0.000 2.307 124 S HN 0.952 nan 8.310 nan 0.000 0.511 125 P HA 0.310 nan 4.420 nan 0.000 0.279 125 P C -0.770 176.670 177.300 0.233 0.000 1.276 125 P CA -0.147 63.090 63.100 0.228 0.000 0.801 125 P CB 0.061 31.955 31.700 0.323 0.000 1.127 126 G N 1.058 109.966 108.800 0.180 0.000 2.209 126 G HA2 -0.005 3.955 3.960 0.000 0.000 0.271 126 G HA3 -0.005 3.955 3.960 0.000 0.000 0.271 126 G C -0.136 174.869 174.900 0.176 0.000 1.111 126 G CA 0.029 45.210 45.100 0.135 0.000 1.092 126 G HN 0.320 nan 8.290 nan 0.000 0.416 127 F N 2.859 122.848 119.950 0.064 0.000 2.646 127 F HA 0.360 4.887 4.527 0.000 0.000 0.363 127 F C 0.772 176.573 175.800 0.001 0.000 1.143 127 F CA 1.010 59.029 58.000 0.033 0.000 1.356 127 F CB 1.012 40.013 39.000 0.001 0.000 1.055 127 F HN 0.493 nan 8.300 nan 0.000 0.606 128 T N 5.323 119.247 114.554 -1.050 0.000 2.942 128 T HA 0.276 4.626 4.350 0.000 0.000 0.327 128 T C 0.272 174.267 174.700 -1.176 0.000 1.360 128 T CA -0.626 60.997 62.100 -0.794 0.000 1.055 128 T CB 0.385 69.081 68.868 -0.287 0.000 1.261 128 T HN 0.409 nan 8.240 nan 0.000 0.485 129 F N 1.763 121.310 119.950 -0.671 0.000 2.583 129 F HA 0.063 4.590 4.527 0.000 0.000 0.297 129 F C 1.685 177.421 175.800 -0.105 0.000 1.131 129 F CA 0.839 58.636 58.000 -0.339 0.000 1.467 129 F CB -0.044 38.881 39.000 -0.125 0.000 1.097 129 F HN 0.624 nan 8.300 nan 0.000 0.586 130 D N -0.232 120.171 120.400 0.006 0.000 2.219 130 D HA -0.141 4.499 4.640 0.000 0.000 0.205 130 D C 1.680 178.031 176.300 0.085 0.000 0.970 130 D CA 1.204 55.235 54.000 0.052 0.000 0.851 130 D CB -0.248 40.558 40.800 0.011 0.000 0.943 130 D HN 0.240 nan 8.370 nan 0.000 0.488 131 D N -0.416 120.018 120.400 0.058 0.000 2.120 131 D HA -0.025 4.615 4.640 0.000 0.000 0.202 131 D C 0.572 177.078 176.300 0.344 0.000 0.972 131 D CA 0.142 54.257 54.000 0.193 0.000 0.837 131 D CB -0.298 40.650 40.800 0.246 0.000 0.989 131 D HN 0.105 nan 8.370 nan 0.000 0.469 132 F N 1.458 121.596 119.950 0.313 0.000 2.657 132 F HA 0.037 4.564 4.527 0.000 0.000 0.347 132 F C 0.464 176.402 175.800 0.229 0.000 1.180 132 F CA 0.225 58.448 58.000 0.372 0.000 1.383 132 F CB 0.410 39.700 39.000 0.484 0.000 1.077 132 F HN -0.159 nan 8.300 nan 0.000 0.622 133 E N 5.683 125.452 120.200 -0.718 0.000 2.593 133 E HA 0.251 4.601 4.350 0.000 0.000 0.362 133 E C -2.165 173.880 176.600 -0.926 0.000 0.962 133 E CA -0.678 55.339 56.400 -0.639 0.000 0.760 133 E CB 0.605 30.125 29.700 -0.300 0.000 1.521 133 E HN 0.609 nan 8.360 nan 0.000 0.384 134 L N 3.899 124.597 121.223 -0.875 0.000 2.379 134 L HA 0.676 5.016 4.340 0.000 0.000 0.269 134 L C -1.486 175.056 176.870 -0.547 0.000 1.084 134 L CA 0.153 54.732 54.840 -0.435 0.000 0.802 134 L CB 0.603 42.626 42.059 -0.061 0.000 1.175 134 L HN 0.410 nan 8.230 nan 0.000 0.448 135 F N 0.744 120.736 119.950 0.070 0.000 2.598 135 F HA 0.484 5.011 4.527 0.000 0.000 0.327 135 F C 0.375 176.237 175.800 0.104 0.000 1.057 135 F CA -0.720 57.331 58.000 0.084 0.000 0.957 135 F CB 1.699 40.763 39.000 0.106 0.000 1.278 135 F HN 0.414 nan 8.300 nan 0.000 0.484 136 S N 1.175 117.035 115.700 0.267 0.000 2.499 136 S HA 0.027 4.497 4.470 0.000 0.000 0.275 136 S C 1.030 175.738 174.600 0.180 0.000 1.257 136 S CA -0.455 57.849 58.200 0.173 0.000 1.050 136 S CB 0.815 64.085 63.200 0.116 0.000 0.937 136 S HN 0.745 nan 8.310 nan 0.000 0.490 137 Q N 3.366 123.258 119.800 0.153 0.000 2.217 137 Q HA -0.206 4.134 4.340 0.000 0.000 0.209 137 Q C 1.296 177.357 176.000 0.103 0.000 0.988 137 Q CA 2.093 57.974 55.803 0.129 0.000 0.878 137 Q CB -0.042 28.753 28.738 0.095 0.000 0.909 137 Q HN 0.880 nan 8.270 nan 0.000 0.424 138 E N -0.307 119.943 120.200 0.084 0.000 2.028 138 E HA -0.112 4.239 4.350 0.000 0.000 0.190 138 E C 2.014 178.647 176.600 0.055 0.000 0.984 138 E CA 0.816 57.252 56.400 0.059 0.000 0.800 138 E CB -0.201 29.526 29.700 0.046 0.000 0.758 138 E HN 0.406 nan 8.360 nan 0.000 0.448 139 A N 1.749 124.611 122.820 0.070 0.000 1.892 139 A HA -0.193 4.127 4.320 0.000 0.000 0.218 139 A C 2.211 179.805 177.584 0.018 0.000 1.188 139 A CA 1.307 53.375 52.037 0.052 0.000 0.631 139 A CB -0.857 18.209 19.000 0.110 0.000 0.822 139 A HN 0.158 nan 8.150 nan 0.000 0.447 140 L N -1.291 119.982 121.223 0.084 0.000 2.456 140 L HA -0.071 4.269 4.340 0.000 0.000 0.224 140 L C 2.185 179.109 176.870 0.089 0.000 1.148 140 L CA 0.409 55.306 54.840 0.095 0.000 0.825 140 L CB -0.271 41.939 42.059 0.251 0.000 0.937 140 L HN 0.415 nan 8.230 nan 0.000 0.450 141 L N -0.832 120.425 121.223 0.057 0.000 2.515 141 L HA 0.351 4.691 4.340 0.000 0.000 0.223 141 L C 1.467 178.331 176.870 -0.011 0.000 1.079 141 L CA 0.287 55.155 54.840 0.046 0.000 0.857 141 L CB -0.091 41.998 42.059 0.050 0.000 1.050 141 L HN 0.055 nan 8.230 nan 0.000 0.476 145 P HA -0.229 nan 4.420 nan 0.000 0.214 145 P C 1.530 178.804 177.300 -0.043 0.000 1.162 145 P CA 2.041 65.126 63.100 -0.025 0.000 0.879 145 P CB 0.373 32.055 31.700 -0.031 0.000 0.786 146 Q N 1.257 120.990 119.800 -0.112 0.000 2.084 146 Q HA -0.274 4.066 4.340 0.000 0.000 0.215 146 Q C 1.916 177.916 176.000 -0.001 0.000 1.020 146 Q CA 2.276 58.023 55.803 -0.095 0.000 0.887 146 Q CB -2.419 26.224 28.738 -0.158 0.000 0.975 146 Q HN 0.497 nan 8.270 nan 0.000 0.413 147 H N 1.474 120.586 119.070 0.069 0.000 2.501 147 H HA -0.146 4.410 4.556 0.000 0.000 0.296 147 H C 2.043 177.416 175.328 0.075 0.000 1.115 147 H CA 1.082 57.175 56.048 0.075 0.000 1.242 147 H CB -0.132 29.686 29.762 0.093 0.000 1.363 147 H HN 0.456 nan 8.280 nan 0.000 0.537 148 K N 0.288 120.787 120.400 0.166 0.000 2.405 148 K HA -0.438 3.882 4.320 0.000 0.000 0.220 148 K C 2.111 178.763 176.600 0.085 0.000 0.714 148 K CA 2.365 58.715 56.287 0.106 0.000 1.146 148 K CB -1.074 31.466 32.500 0.066 0.000 0.945 148 K HN 0.345 nan 8.250 nan 0.000 0.655 149 A N -0.214 122.645 122.820 0.065 0.000 2.171 149 A HA -0.208 4.112 4.320 0.000 0.000 0.223 149 A C 2.151 179.732 177.584 -0.004 0.000 1.166 149 A CA 2.522 54.577 52.037 0.030 0.000 0.668 149 A CB -0.544 18.477 19.000 0.034 0.000 0.807 149 A HN 0.438 nan 8.150 nan 0.000 0.475 150 V N -1.329 118.597 119.914 0.021 0.000 2.788 150 V HA -0.036 4.084 4.120 0.000 0.000 0.241 150 V C 2.128 178.176 176.094 -0.076 0.000 1.083 150 V CA 1.446 63.711 62.300 -0.059 0.000 1.103 150 V CB 0.057 31.883 31.823 0.005 0.000 0.800 150 V HN 0.256 nan 8.190 nan 0.000 0.476 151 V N 0.745 120.718 119.914 0.098 0.000 2.828 151 V HA -0.248 3.872 4.120 0.000 0.000 0.260 151 V C 2.304 178.359 176.094 -0.065 0.000 1.101 151 V CA 2.357 64.724 62.300 0.112 0.000 1.123 151 V CB -0.982 30.987 31.823 0.244 0.000 0.704 151 V HN 0.633 nan 8.190 nan 0.000 0.493 152 Q N -0.417 119.346 119.800 -0.063 0.000 2.324 152 Q HA 0.014 4.355 4.340 0.000 0.000 0.207 152 Q C 2.019 177.941 176.000 -0.130 0.000 0.928 152 Q CA 0.352 56.113 55.803 -0.069 0.000 0.890 152 Q CB -0.001 28.723 28.738 -0.023 0.000 1.001 152 Q HN 0.350 nan 8.270 nan 0.000 0.517 153 K N 0.732 121.038 120.400 -0.157 0.000 2.525 153 K HA 0.070 4.390 4.320 0.000 0.000 0.192 153 K C 0.478 176.894 176.600 -0.307 0.000 1.029 153 K CA 0.544 56.721 56.287 -0.184 0.000 1.029 153 K CB 0.266 32.671 32.500 -0.159 0.000 0.814 153 K HN 0.083 nan 8.250 nan 0.000 0.503 154 L N -0.732 120.223 121.223 -0.447 0.000 3.483 154 L HA 0.274 4.615 4.340 0.000 0.000 0.327 154 L C -0.621 175.754 176.870 -0.825 0.000 1.318 154 L CA -0.487 53.936 54.840 -0.696 0.000 0.979 154 L CB 1.036 42.532 42.059 -0.938 0.000 1.404 154 L HN -0.035 nan 8.230 nan 0.000 0.615 155 S N 0.481 115.875 115.700 -0.510 0.000 2.606 155 S HA 0.526 4.996 4.470 0.000 0.000 0.290 155 S C -1.513 173.090 174.600 0.005 0.000 1.103 155 S CA -0.653 57.427 58.200 -0.200 0.000 0.870 155 S CB 1.391 64.518 63.200 -0.121 0.000 1.077 155 S HN 0.293 nan 8.310 nan 0.000 0.448 156 R N 2.646 123.246 120.500 0.167 0.000 2.803 156 R HA 0.636 4.976 4.340 0.000 0.000 0.276 156 R C -2.756 173.603 176.300 0.098 0.000 0.978 156 R CA -2.224 53.943 56.100 0.112 0.000 0.939 156 R CB 1.667 32.043 30.300 0.127 0.000 1.179 156 R HN 0.433 nan 8.270 nan 0.000 0.472 157 P HA 0.188 nan 4.420 nan 0.000 0.284 157 P C -0.798 176.528 177.300 0.044 0.000 1.253 157 P CA -0.118 63.016 63.100 0.057 0.000 0.800 157 P CB 0.952 32.679 31.700 0.044 0.000 0.961 158 E N 0.000 120.224 120.200 0.039 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.414 56.400 0.023 0.000 0.976 158 E CB 0.000 29.710 29.700 0.018 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440