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 1wla_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.875 174.900 -0.042 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 L N 2.131 123.328 121.223 -0.042 0.000 2.319 2 L HA 0.745 5.089 4.340 0.006 0.000 0.267 2 L C 0.858 177.696 176.870 -0.054 0.000 1.011 2 L CA -0.600 54.078 54.840 -0.271 0.000 0.818 2 L CB 2.048 43.469 42.059 -1.063 0.000 1.316 2 L HN 0.324 nan 8.230 nan 0.000 0.432 3 S N -1.095 114.565 115.700 -0.067 0.000 2.669 3 S HA 0.181 4.655 4.470 0.006 0.000 0.270 3 S C 0.633 175.323 174.600 0.150 0.000 1.225 3 S CA -0.479 57.752 58.200 0.052 0.000 0.991 3 S CB 0.868 64.076 63.200 0.013 0.000 0.987 3 S HN 0.726 nan 8.310 nan 0.000 0.552 4 D N 1.065 121.571 120.400 0.175 0.000 2.178 4 D HA -0.048 4.596 4.640 0.006 0.000 0.202 4 D C 1.950 178.344 176.300 0.156 0.000 0.974 4 D CA 1.250 55.382 54.000 0.220 0.000 0.841 4 D CB -0.639 40.247 40.800 0.143 0.000 0.953 4 D HN 0.786 nan 8.370 nan 0.000 0.478 5 G N 0.896 109.746 108.800 0.084 0.000 2.440 5 G HA2 -0.271 3.693 3.960 0.006 0.000 0.218 5 G HA3 -0.271 3.693 3.960 0.006 0.000 0.218 5 G C 1.562 176.483 174.900 0.035 0.000 1.154 5 G CA 0.633 45.763 45.100 0.050 0.000 0.767 5 G HN 0.350 nan 8.290 nan 0.000 0.552 6 E N -0.489 119.701 120.200 -0.016 0.000 2.072 6 E HA -0.120 4.234 4.350 0.006 0.000 0.191 6 E C 2.221 178.766 176.600 -0.091 0.000 0.985 6 E CA 0.699 57.033 56.400 -0.111 0.000 0.801 6 E CB -0.206 29.352 29.700 -0.236 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.452 7 W N 1.610 122.915 121.300 0.009 0.000 2.363 7 W HA -0.167 4.500 4.660 0.011 0.000 0.296 7 W C 2.566 179.091 176.519 0.011 0.000 1.212 7 W CA 0.736 58.084 57.345 0.006 0.000 1.260 7 W CB -0.044 29.419 29.460 0.004 0.000 1.131 7 W HN 0.154 nan 8.180 nan 0.000 0.530 8 Q N 0.336 120.277 119.800 0.234 0.000 2.061 8 Q HA -0.333 4.011 4.340 0.006 0.000 0.204 8 Q C 2.222 178.292 176.000 0.117 0.000 0.984 8 Q CA 2.042 57.933 55.803 0.146 0.000 0.846 8 Q CB -0.269 28.530 28.738 0.101 0.000 0.902 8 Q HN 0.204 nan 8.270 nan 0.000 0.421 9 Q N -0.367 119.485 119.800 0.087 0.000 2.061 9 Q HA -0.150 4.194 4.340 0.006 0.000 0.204 9 Q C 1.967 178.025 176.000 0.097 0.000 0.984 9 Q CA 1.902 57.746 55.803 0.068 0.000 0.846 9 Q CB -0.230 28.524 28.738 0.027 0.000 0.902 9 Q HN 0.284 nan 8.270 nan 0.000 0.421 10 V N 0.340 120.316 119.914 0.104 0.000 2.287 10 V HA -0.281 3.843 4.120 0.006 0.000 0.248 10 V C 2.190 178.392 176.094 0.180 0.000 1.053 10 V CA 1.913 64.294 62.300 0.135 0.000 1.027 10 V CB -0.608 31.295 31.823 0.132 0.000 0.646 10 V HN 0.397 nan 8.190 nan 0.000 0.447 11 L N 0.052 121.385 121.223 0.185 0.000 2.291 11 L HA -0.093 4.251 4.340 0.006 0.000 0.214 11 L C 2.319 179.282 176.870 0.155 0.000 1.120 11 L CA 1.468 56.412 54.840 0.174 0.000 0.799 11 L CB -0.737 41.403 42.059 0.134 0.000 0.925 11 L HN 0.439 nan 8.230 nan 0.000 0.446 12 N N 0.294 119.065 118.700 0.118 0.000 2.106 12 N HA -0.153 4.590 4.740 0.006 0.000 0.188 12 N C 1.710 177.253 175.510 0.055 0.000 1.029 12 N CA 1.264 54.360 53.050 0.076 0.000 0.848 12 N CB 0.012 38.536 38.487 0.061 0.000 1.007 12 N HN 0.005 nan 8.380 nan 0.000 0.423 13 V N -0.275 119.685 119.914 0.076 0.000 2.427 13 V HA -0.170 3.954 4.120 0.006 0.000 0.248 13 V C 1.950 178.046 176.094 0.003 0.000 1.051 13 V CA 1.331 63.640 62.300 0.014 0.000 1.048 13 V CB -0.807 31.064 31.823 0.079 0.000 0.666 13 V HN 0.512 nan 8.190 nan 0.000 0.456 14 W N 1.268 122.505 121.300 -0.105 0.000 2.425 14 W HA -0.088 4.575 4.660 0.005 0.000 0.277 14 W C 2.127 178.559 176.519 -0.144 0.000 1.231 14 W CA 1.080 58.347 57.345 -0.129 0.000 1.248 14 W CB -0.143 29.273 29.460 -0.074 0.000 1.117 14 W HN 0.397 nan 8.180 nan 0.000 0.568 15 G N 0.883 109.678 108.800 -0.007 0.000 2.448 15 G HA2 -0.285 3.679 3.960 0.006 0.000 0.219 15 G HA3 -0.285 3.679 3.960 0.006 0.000 0.219 15 G C 1.519 176.290 174.900 -0.215 0.000 1.127 15 G CA 0.784 45.830 45.100 -0.090 0.000 0.766 15 G HN 0.245 nan 8.290 nan 0.000 0.552 16 K N -0.019 120.211 120.400 -0.284 0.000 2.057 16 K HA 0.011 4.334 4.320 0.006 0.000 0.206 16 K C 2.528 178.825 176.600 -0.505 0.000 1.050 16 K CA 1.020 57.099 56.287 -0.348 0.000 0.935 16 K CB -0.250 31.911 32.500 -0.566 0.000 0.715 16 K HN 0.212 nan 8.250 nan 0.000 0.439 17 V N 2.104 121.515 119.914 -0.837 0.000 2.358 17 V HA -0.210 3.914 4.120 0.006 0.000 0.246 17 V C 1.971 177.531 176.094 -0.891 0.000 1.047 17 V CA 1.724 63.253 62.300 -1.285 0.000 1.035 17 V CB -0.455 30.396 31.823 -1.621 0.000 0.658 17 V HN 0.317 nan 8.190 nan 0.000 0.452 18 E N 0.422 120.194 120.200 -0.712 0.000 2.204 18 E HA -0.146 4.207 4.350 0.006 0.000 0.194 18 E C 2.281 178.743 176.600 -0.231 0.000 0.989 18 E CA 1.099 57.260 56.400 -0.400 0.000 0.824 18 E CB -0.258 29.285 29.700 -0.261 0.000 0.756 18 E HN 0.611 nan 8.360 nan 0.000 0.477 19 A N 1.341 124.038 122.820 -0.206 0.000 2.070 19 A HA -0.147 4.176 4.320 0.006 0.000 0.220 19 A C 0.938 178.489 177.584 -0.055 0.000 1.159 19 A CA 1.270 53.252 52.037 -0.092 0.000 0.656 19 A CB 0.195 19.167 19.000 -0.046 0.000 0.800 19 A HN 0.133 nan 8.150 nan 0.000 0.453 20 D N -1.186 119.177 120.400 -0.062 0.000 2.752 20 D HA 0.143 4.787 4.640 0.006 0.000 0.242 20 D C 0.869 177.197 176.300 0.046 0.000 1.295 20 D CA -0.259 53.756 54.000 0.024 0.000 0.846 20 D CB -0.295 40.556 40.800 0.086 0.000 1.454 20 D HN 0.237 nan 8.370 nan 0.000 0.535 21 I N -0.436 120.091 120.570 -0.071 0.000 2.252 21 I HA -0.060 4.114 4.170 0.006 0.000 0.245 21 I C 1.813 177.915 176.117 -0.024 0.000 1.102 21 I CA 1.218 62.457 61.300 -0.101 0.000 1.385 21 I CB -0.626 37.314 38.000 -0.101 0.000 1.064 21 I HN 0.204 nan 8.210 nan 0.000 0.414 22 A N 2.197 125.009 122.820 -0.013 0.000 1.873 22 A HA 0.003 4.326 4.320 0.006 0.000 0.215 22 A C 2.469 180.041 177.584 -0.021 0.000 1.186 22 A CA 1.836 53.865 52.037 -0.013 0.000 0.616 22 A CB -1.577 17.417 19.000 -0.011 0.000 0.823 22 A HN 0.526 nan 8.150 nan 0.000 0.442 23 G N -1.240 107.547 108.800 -0.022 0.000 2.418 23 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 23 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 23 G C 1.394 176.223 174.900 -0.119 0.000 1.158 23 G CA 1.366 46.418 45.100 -0.079 0.000 0.771 23 G HN 0.676 nan 8.290 nan 0.000 0.545 24 H N 0.105 119.106 119.070 -0.115 0.000 2.326 24 H HA 0.063 4.623 4.556 0.005 0.000 0.301 24 H C 2.844 178.104 175.328 -0.113 0.000 1.081 24 H CA 1.313 57.286 56.048 -0.125 0.000 1.334 24 H CB -0.477 29.180 29.762 -0.176 0.000 1.385 24 H HN 0.337 nan 8.280 nan 0.000 0.504 25 G N 0.003 108.812 108.800 0.015 0.000 2.418 25 G HA2 -0.314 3.650 3.960 0.006 0.000 0.217 25 G HA3 -0.314 3.650 3.960 0.006 0.000 0.217 25 G C 1.585 176.437 174.900 -0.080 0.000 1.158 25 G CA 0.809 45.890 45.100 -0.032 0.000 0.771 25 G HN 0.423 nan 8.290 nan 0.000 0.545 26 Q N 0.082 119.830 119.800 -0.087 0.000 2.020 26 Q HA -0.133 4.211 4.340 0.006 0.000 0.202 26 Q C 2.412 178.325 176.000 -0.144 0.000 0.982 26 Q CA 1.646 57.376 55.803 -0.121 0.000 0.838 26 Q CB -0.178 28.500 28.738 -0.099 0.000 0.899 26 Q HN 0.619 nan 8.270 nan 0.000 0.423 27 E N -0.497 119.628 120.200 -0.126 0.000 2.150 27 E HA -0.137 4.217 4.350 0.006 0.000 0.193 27 E C 2.126 178.658 176.600 -0.113 0.000 0.985 27 E CA 1.054 57.382 56.400 -0.120 0.000 0.814 27 E CB 0.142 29.769 29.700 -0.123 0.000 0.752 27 E HN 0.199 nan 8.360 nan 0.000 0.466 28 V N 1.691 121.547 119.914 -0.097 0.000 2.255 28 V HA -0.288 3.836 4.120 0.006 0.000 0.247 28 V C 2.342 178.318 176.094 -0.197 0.000 1.051 28 V CA 1.650 63.899 62.300 -0.086 0.000 1.018 28 V CB -0.456 31.346 31.823 -0.035 0.000 0.641 28 V HN 0.277 nan 8.190 nan 0.000 0.445 29 L N -0.833 120.203 121.223 -0.312 0.000 2.046 29 L HA -0.181 4.163 4.340 0.006 0.000 0.208 29 L C 2.370 178.777 176.870 -0.772 0.000 1.077 29 L CA 1.586 56.019 54.840 -0.677 0.000 0.747 29 L CB -0.548 41.086 42.059 -0.707 0.000 0.896 29 L HN 0.279 nan 8.230 nan 0.000 0.432 30 I N -0.279 120.047 120.570 -0.406 0.000 2.226 30 I HA -0.299 3.874 4.170 0.006 0.000 0.245 30 I C 2.846 178.865 176.117 -0.164 0.000 1.100 30 I CA 1.041 62.207 61.300 -0.223 0.000 1.374 30 I CB -0.250 37.670 38.000 -0.134 0.000 1.057 30 I HN 0.242 nan 8.210 nan 0.000 0.413 31 R N 1.444 121.848 120.500 -0.160 0.000 2.083 31 R HA -0.208 4.136 4.340 0.006 0.000 0.237 31 R C 2.169 178.412 176.300 -0.095 0.000 1.137 31 R CA 1.701 57.728 56.100 -0.121 0.000 0.951 31 R CB -0.868 29.373 30.300 -0.097 0.000 0.851 31 R HN 0.277 nan 8.270 nan 0.000 0.434 32 L N -0.344 120.797 121.223 -0.136 0.000 1.994 32 L HA -0.084 4.260 4.340 0.006 0.000 0.208 32 L C 1.887 178.812 176.870 0.092 0.000 1.071 32 L CA 1.837 56.652 54.840 -0.041 0.000 0.745 32 L CB -0.665 41.303 42.059 -0.151 0.000 0.892 32 L HN 0.159 nan 8.230 nan 0.000 0.431 33 F N -0.017 119.923 119.950 -0.017 0.000 2.216 33 F HA -0.124 4.407 4.527 0.006 0.000 0.300 33 F C 2.678 178.439 175.800 -0.065 0.000 1.085 33 F CA 1.372 59.348 58.000 -0.041 0.000 1.326 33 F CB -2.006 36.938 39.000 -0.092 0.000 1.027 33 F HN 0.365 nan 8.300 nan 0.000 0.497 34 T N -3.143 111.467 114.554 0.093 0.000 2.937 34 T HA 0.114 4.468 4.350 0.006 0.000 0.260 34 T C 2.371 177.018 174.700 -0.089 0.000 1.051 34 T CA 0.926 63.023 62.100 -0.006 0.000 1.141 34 T CB -0.949 67.899 68.868 -0.034 0.000 0.879 34 T HN 0.223 nan 8.240 nan 0.000 0.459 35 G N 0.799 109.519 108.800 -0.133 0.000 2.403 35 G HA2 -0.043 3.921 3.960 0.006 0.000 0.216 35 G HA3 -0.043 3.921 3.960 0.006 0.000 0.216 35 G C 0.720 175.231 174.900 -0.648 0.000 1.154 35 G CA 0.214 45.099 45.100 -0.357 0.000 0.784 35 G HN 0.682 nan 8.290 nan 0.000 0.538 36 H N 0.087 119.050 119.070 -0.178 0.000 2.541 36 H HA 0.214 4.772 4.556 0.004 0.000 0.246 36 H C -1.930 173.357 175.328 -0.068 0.000 1.341 36 H CA -1.471 54.453 56.048 -0.206 0.000 1.469 36 H CB 1.942 31.454 29.762 -0.418 0.000 1.472 36 H HN 0.143 nan 8.280 nan 0.000 0.503 37 P HA -0.206 nan 4.420 nan 0.000 0.221 37 P C 1.753 179.077 177.300 0.040 0.000 1.145 37 P CA 1.073 64.190 63.100 0.028 0.000 0.795 37 P CB 0.393 32.091 31.700 -0.004 0.000 0.775 38 E N 0.032 120.270 120.200 0.062 0.000 2.268 38 E HA -0.163 4.191 4.350 0.006 0.000 0.195 38 E C 1.469 178.107 176.600 0.064 0.000 0.995 38 E CA 1.943 58.399 56.400 0.094 0.000 0.836 38 E CB -1.608 28.197 29.700 0.175 0.000 0.763 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.258 114.283 114.554 -0.021 0.000 2.821 39 T HA -0.115 4.239 4.350 0.006 0.000 0.267 39 T C 2.049 176.883 174.700 0.223 0.000 1.046 39 T CA 0.976 63.072 62.100 -0.008 0.000 1.139 39 T CB -0.490 68.379 68.868 0.002 0.000 0.871 39 T HN 0.139 nan 8.240 nan 0.000 0.454 40 L N 1.365 122.615 121.223 0.046 0.000 2.127 40 L HA -0.020 4.324 4.340 0.006 0.000 0.211 40 L C 2.389 179.260 176.870 0.002 0.000 1.089 40 L CA 1.728 56.407 54.840 -0.269 0.000 0.757 40 L CB -0.617 41.185 42.059 -0.429 0.000 0.899 40 L HN 0.162 nan 8.230 nan 0.000 0.434 41 E N -0.257 119.980 120.200 0.061 0.000 2.409 41 E HA -0.152 4.202 4.350 0.006 0.000 0.198 41 E C 1.740 178.405 176.600 0.108 0.000 1.024 41 E CA 0.415 56.864 56.400 0.081 0.000 0.861 41 E CB -0.105 29.648 29.700 0.088 0.000 0.788 41 E HN 0.479 nan 8.360 nan 0.000 0.521 42 K N -0.111 120.379 120.400 0.149 0.000 2.418 42 K HA 0.043 4.367 4.320 0.006 0.000 0.195 42 K C 0.138 176.652 176.600 -0.144 0.000 1.035 42 K CA 0.178 56.478 56.287 0.021 0.000 1.003 42 K CB 0.055 32.570 32.500 0.024 0.000 0.793 42 K HN 0.054 nan 8.250 nan 0.000 0.494 43 F N 1.545 121.482 119.950 -0.022 0.000 2.325 43 F HA 0.177 4.707 4.527 0.005 0.000 0.369 43 F C 0.997 176.716 175.800 -0.135 0.000 1.095 43 F CA -0.844 57.095 58.000 -0.103 0.000 1.082 43 F CB 1.172 40.134 39.000 -0.063 0.000 1.289 43 F HN -0.155 nan 8.300 nan 0.000 0.462 44 D N 1.626 122.036 120.400 0.016 0.000 2.182 44 D HA -0.176 4.468 4.640 0.006 0.000 0.201 44 D C 2.021 178.295 176.300 -0.044 0.000 0.986 44 D CA 1.265 55.260 54.000 -0.008 0.000 0.847 44 D CB 0.127 40.910 40.800 -0.028 0.000 0.942 44 D HN 0.477 nan 8.370 nan 0.000 0.467 45 K N -0.686 119.605 120.400 -0.182 0.000 2.211 45 K HA -0.085 4.238 4.320 0.006 0.000 0.203 45 K C 0.818 177.257 176.600 -0.268 0.000 1.050 45 K CA 0.851 56.910 56.287 -0.380 0.000 0.945 45 K CB 0.107 32.109 32.500 -0.829 0.000 0.732 45 K HN 0.058 nan 8.250 nan 0.000 0.451 46 F N 0.155 120.155 119.950 0.084 0.000 2.706 46 F HA 0.165 4.696 4.527 0.006 0.000 0.313 46 F C 1.230 176.906 175.800 -0.206 0.000 1.096 46 F CA -0.352 57.586 58.000 -0.104 0.000 1.219 46 F CB 0.231 39.021 39.000 -0.350 0.000 1.051 46 F HN -0.082 nan 8.300 nan 0.000 0.568 47 K N 1.161 121.610 120.400 0.082 0.000 2.442 47 K HA -0.187 4.136 4.320 0.006 0.000 0.198 47 K C 1.467 178.077 176.600 0.017 0.000 1.044 47 K CA 1.780 58.074 56.287 0.011 0.000 0.948 47 K CB -0.784 31.741 32.500 0.042 0.000 0.762 47 K HN 0.423 nan 8.250 nan 0.000 0.472 48 H N 0.775 119.853 119.070 0.013 0.000 2.529 48 H HA 0.150 4.710 4.556 0.007 0.000 0.277 48 H C 0.557 175.892 175.328 0.012 0.000 0.999 48 H CA -0.192 55.864 56.048 0.013 0.000 1.256 48 H CB -0.546 29.228 29.762 0.021 0.000 1.402 48 H HN 0.087 nan 8.280 nan 0.000 0.566 49 L N 1.400 122.308 121.223 -0.525 0.000 2.417 49 L HA 0.126 4.469 4.340 0.006 0.000 0.268 49 L C 0.968 177.741 176.870 -0.162 0.000 1.158 49 L CA -0.224 54.408 54.840 -0.348 0.000 0.819 49 L CB 0.803 42.648 42.059 -0.355 0.000 1.112 49 L HN 0.008 nan 8.230 nan 0.000 0.458 50 K N -0.157 120.185 120.400 -0.097 0.000 2.504 50 K HA 0.162 4.486 4.320 0.006 0.000 0.203 50 K C 0.506 177.077 176.600 -0.048 0.000 1.350 50 K CA 0.374 56.626 56.287 -0.058 0.000 0.953 50 K CB 0.595 33.078 32.500 -0.030 0.000 1.243 50 K HN 0.752 nan 8.250 nan 0.000 0.534 51 T N -1.244 113.282 114.554 -0.046 0.000 2.945 51 T HA 0.308 4.662 4.350 0.006 0.000 0.286 51 T C 1.054 175.730 174.700 -0.039 0.000 1.025 51 T CA -0.649 61.429 62.100 -0.036 0.000 1.039 51 T CB 2.704 71.557 68.868 -0.025 0.000 1.068 51 T HN 0.121 nan 8.240 nan 0.000 0.497 52 E N 0.926 121.106 120.200 -0.033 0.000 2.153 52 E HA -0.105 4.248 4.350 0.006 0.000 0.194 52 E C 2.155 178.733 176.600 -0.037 0.000 0.988 52 E CA 1.113 57.493 56.400 -0.034 0.000 0.811 52 E CB -0.454 29.227 29.700 -0.032 0.000 0.746 52 E HN 0.810 nan 8.360 nan 0.000 0.466 53 A N 1.080 123.881 122.820 -0.031 0.000 1.898 53 A HA -0.207 4.116 4.320 0.006 0.000 0.216 53 A C 1.972 179.541 177.584 -0.026 0.000 1.181 53 A CA 1.531 53.553 52.037 -0.026 0.000 0.620 53 A CB -0.492 18.497 19.000 -0.019 0.000 0.819 53 A HN 0.316 nan 8.150 nan 0.000 0.442 54 E N -0.741 119.443 120.200 -0.027 0.000 2.058 54 E HA -0.222 4.132 4.350 0.006 0.000 0.194 54 E C 2.121 178.696 176.600 -0.041 0.000 0.997 54 E CA 1.603 57.988 56.400 -0.025 0.000 0.801 54 E CB -0.251 29.428 29.700 -0.035 0.000 0.746 54 E HN 0.653 nan 8.360 nan 0.000 0.450 55 M N 0.456 120.019 119.600 -0.062 0.000 2.080 55 M HA -0.209 4.275 4.480 0.006 0.000 0.260 55 M C 2.194 178.448 176.300 -0.076 0.000 1.068 55 M CA 1.418 56.669 55.300 -0.082 0.000 1.109 55 M CB -0.142 32.422 32.600 -0.059 0.000 1.342 55 M HN -0.068 nan 8.290 nan 0.000 0.405 56 K N 0.026 120.391 120.400 -0.058 0.000 2.097 56 K HA -0.083 4.241 4.320 0.006 0.000 0.206 56 K C 1.789 178.366 176.600 -0.038 0.000 1.049 56 K CA 1.566 57.821 56.287 -0.053 0.000 0.933 56 K CB -0.299 32.174 32.500 -0.045 0.000 0.717 56 K HN 0.330 nan 8.250 nan 0.000 0.442 57 A N 1.046 123.852 122.820 -0.023 0.000 2.251 57 A HA 0.005 4.328 4.320 0.006 0.000 0.209 57 A C 1.007 178.598 177.584 0.011 0.000 1.187 57 A CA 0.051 52.085 52.037 -0.005 0.000 0.823 57 A CB 0.050 19.053 19.000 0.005 0.000 0.846 57 A HN 0.131 nan 8.150 nan 0.000 0.486 58 S N 0.203 115.905 115.700 0.003 0.000 2.465 58 S HA 0.232 4.706 4.470 0.006 0.000 0.279 58 S C 0.764 175.383 174.600 0.033 0.000 1.201 58 S CA -0.502 57.721 58.200 0.039 0.000 1.053 58 S CB 0.415 63.633 63.200 0.030 0.000 0.953 58 S HN 0.384 nan 8.310 nan 0.000 0.488 59 E N 3.464 123.701 120.200 0.063 0.000 2.216 59 E HA -0.064 4.290 4.350 0.006 0.000 0.192 59 E C 1.061 177.719 176.600 0.096 0.000 0.988 59 E CA 0.623 57.059 56.400 0.059 0.000 0.834 59 E CB -0.112 29.621 29.700 0.054 0.000 0.772 59 E HN 0.759 nan 8.360 nan 0.000 0.479 60 D N 0.483 120.980 120.400 0.160 0.000 2.178 60 D HA -0.124 4.519 4.640 0.006 0.000 0.202 60 D C 1.895 178.390 176.300 0.324 0.000 0.974 60 D CA 0.300 54.460 54.000 0.267 0.000 0.841 60 D CB 0.055 41.055 40.800 0.333 0.000 0.953 60 D HN 0.073 nan 8.370 nan 0.000 0.478 61 L N 0.782 122.075 121.223 0.116 0.000 2.056 61 L HA -0.046 4.298 4.340 0.006 0.000 0.207 61 L C 2.059 178.885 176.870 -0.072 0.000 1.078 61 L CA 1.745 56.432 54.840 -0.255 0.000 0.749 61 L CB -0.529 41.206 42.059 -0.540 0.000 0.901 61 L HN -0.142 nan 8.230 nan 0.000 0.433 62 K N -0.356 120.031 120.400 -0.022 0.000 2.097 62 K HA -0.247 4.077 4.320 0.006 0.000 0.206 62 K C 2.279 178.902 176.600 0.039 0.000 1.049 62 K CA 1.666 57.947 56.287 -0.010 0.000 0.933 62 K CB -0.132 32.363 32.500 -0.009 0.000 0.717 62 K HN 0.308 nan 8.250 nan 0.000 0.442 63 K N -0.517 119.940 120.400 0.095 0.000 2.009 63 K HA -0.260 4.063 4.320 0.006 0.000 0.210 63 K C 2.166 178.858 176.600 0.153 0.000 1.049 63 K CA 2.054 58.416 56.287 0.124 0.000 0.929 63 K CB -0.293 32.302 32.500 0.159 0.000 0.714 63 K HN 0.259 nan 8.250 nan 0.000 0.440 64 H N -0.451 118.718 119.070 0.165 0.000 2.387 64 H HA -0.027 4.532 4.556 0.006 0.000 0.299 64 H C 1.820 177.223 175.328 0.124 0.000 1.090 64 H CA 2.052 58.225 56.048 0.207 0.000 1.332 64 H CB -0.563 29.432 29.762 0.388 0.000 1.386 64 H HN 0.416 nan 8.280 nan 0.000 0.516 65 G N -1.151 107.650 108.800 0.002 0.000 2.469 65 G HA2 -0.308 3.656 3.960 0.006 0.000 0.219 65 G HA3 -0.308 3.656 3.960 0.006 0.000 0.219 65 G C 1.763 176.630 174.900 -0.054 0.000 1.150 65 G CA 1.449 46.515 45.100 -0.057 0.000 0.763 65 G HN 0.471 nan 8.290 nan 0.000 0.561 66 T N 0.785 115.323 114.554 -0.026 0.000 2.708 66 T HA -0.106 4.248 4.350 0.006 0.000 0.266 66 T C 2.543 177.234 174.700 -0.015 0.000 1.037 66 T CA 1.220 63.314 62.100 -0.010 0.000 1.146 66 T CB -0.337 68.537 68.868 0.010 0.000 0.865 66 T HN 0.065 nan 8.240 nan 0.000 0.435 67 V N 1.342 121.230 119.914 -0.044 0.000 2.287 67 V HA -0.172 3.951 4.120 0.006 0.000 0.248 67 V C 2.684 178.744 176.094 -0.057 0.000 1.053 67 V CA 1.424 63.698 62.300 -0.042 0.000 1.027 67 V CB -0.790 31.008 31.823 -0.041 0.000 0.646 67 V HN 0.313 nan 8.190 nan 0.000 0.447 68 V N -0.269 119.555 119.914 -0.150 0.000 2.261 68 V HA -0.261 3.863 4.120 0.006 0.000 0.246 68 V C 2.268 178.373 176.094 0.017 0.000 1.047 68 V CA 2.093 64.356 62.300 -0.060 0.000 1.015 68 V CB -0.545 31.240 31.823 -0.064 0.000 0.642 68 V HN 0.444 nan 8.190 nan 0.000 0.446 69 L N -0.444 120.808 121.223 0.047 0.000 2.275 69 L HA -0.123 4.221 4.340 0.006 0.000 0.215 69 L C 2.546 179.551 176.870 0.225 0.000 1.119 69 L CA 1.438 56.382 54.840 0.173 0.000 0.790 69 L CB -0.921 41.201 42.059 0.105 0.000 0.919 69 L HN 0.398 nan 8.230 nan 0.000 0.443 70 T N 0.111 114.735 114.554 0.116 0.000 2.777 70 T HA -0.135 4.219 4.350 0.006 0.000 0.266 70 T C 2.037 176.782 174.700 0.076 0.000 1.040 70 T CA 1.387 63.555 62.100 0.113 0.000 1.141 70 T CB -0.078 68.829 68.868 0.066 0.000 0.868 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 A N 0.964 123.809 122.820 0.041 0.000 1.930 71 A HA 0.067 4.390 4.320 0.006 0.000 0.217 71 A C 2.218 179.760 177.584 -0.070 0.000 1.175 71 A CA 1.033 53.074 52.037 0.008 0.000 0.627 71 A CB -0.717 18.303 19.000 0.032 0.000 0.815 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 L N 0.110 121.261 121.223 -0.119 0.000 2.027 72 L HA 0.005 4.349 4.340 0.006 0.000 0.206 72 L C 2.424 179.011 176.870 -0.472 0.000 1.074 72 L CA 2.243 56.877 54.840 -0.344 0.000 0.745 72 L CB -0.976 40.878 42.059 -0.341 0.000 0.898 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 G N -1.157 107.416 108.800 -0.379 0.000 2.442 73 G HA2 -0.230 3.734 3.960 0.006 0.000 0.219 73 G HA3 -0.230 3.734 3.960 0.006 0.000 0.219 73 G C 1.516 176.225 174.900 -0.319 0.000 1.141 73 G CA 0.609 45.339 45.100 -0.617 0.000 0.763 73 G HN 0.595 nan 8.290 nan 0.000 0.554 74 G N 0.890 109.605 108.800 -0.142 0.000 2.422 74 G HA2 -0.139 3.824 3.960 0.006 0.000 0.218 74 G HA3 -0.139 3.824 3.960 0.006 0.000 0.218 74 G C 1.756 176.589 174.900 -0.112 0.000 1.146 74 G CA 0.788 45.837 45.100 -0.086 0.000 0.769 74 G HN 0.450 nan 8.290 nan 0.000 0.547 75 I N 0.283 120.765 120.570 -0.147 0.000 2.286 75 I HA -0.055 4.118 4.170 0.006 0.000 0.245 75 I C 2.653 178.699 176.117 -0.118 0.000 1.104 75 I CA 0.503 61.745 61.300 -0.097 0.000 1.397 75 I CB -0.139 37.788 38.000 -0.121 0.000 1.072 75 I HN 0.101 nan 8.210 nan 0.000 0.417 76 L N 0.431 121.496 121.223 -0.265 0.000 2.079 76 L HA -0.234 4.110 4.340 0.006 0.000 0.210 76 L C 2.364 179.093 176.870 -0.235 0.000 1.081 76 L CA 1.478 56.184 54.840 -0.223 0.000 0.752 76 L CB -0.592 41.186 42.059 -0.470 0.000 0.896 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 K N -0.175 120.081 120.400 -0.240 0.000 2.362 77 K HA -0.105 4.218 4.320 0.006 0.000 0.200 77 K C 1.736 178.210 176.600 -0.211 0.000 1.046 77 K CA 0.611 56.785 56.287 -0.188 0.000 0.952 77 K CB 0.117 32.542 32.500 -0.125 0.000 0.753 77 K HN 0.169 nan 8.250 nan 0.000 0.466 78 K N 0.846 121.126 120.400 -0.201 0.000 2.459 78 K HA -0.000 4.324 4.320 0.006 0.000 0.193 78 K C -0.088 176.303 176.600 -0.349 0.000 1.030 78 K CA 0.319 56.501 56.287 -0.174 0.000 1.026 78 K CB 0.138 32.609 32.500 -0.048 0.000 0.809 78 K HN 0.065 nan 8.250 nan 0.000 0.504 79 K N 0.264 120.228 120.400 -0.727 0.000 3.451 79 K HA -0.239 4.084 4.320 0.006 0.000 0.273 79 K C 0.651 176.625 176.600 -1.043 0.000 0.944 79 K CA 0.265 55.544 56.287 -1.681 0.000 0.734 79 K CB -2.010 29.652 32.500 -1.397 0.000 1.437 79 K HN 0.523 nan 8.250 nan 0.000 0.454 80 G N -0.216 108.256 108.800 -0.547 0.000 2.212 80 G HA2 -0.350 3.613 3.960 0.006 0.000 0.266 80 G HA3 -0.350 3.613 3.960 0.006 0.000 0.266 80 G C -0.042 174.384 174.900 -0.790 0.000 0.978 80 G CA 0.694 45.541 45.100 -0.422 0.000 0.632 80 G HN 0.682 nan 8.290 nan 0.000 0.537 81 H N 0.619 119.455 119.070 -0.389 0.000 2.557 81 H HA 0.399 4.959 4.556 0.007 0.000 0.236 81 H C 1.366 176.585 175.328 -0.182 0.000 1.676 81 H CA 0.307 56.189 56.048 -0.277 0.000 1.197 81 H CB -0.315 29.333 29.762 -0.190 0.000 1.604 81 H HN 0.766 nan 8.280 nan 0.000 0.509 82 H N -1.141 117.928 119.070 -0.002 0.000 2.486 82 H HA 0.152 4.711 4.556 0.005 0.000 0.284 82 H C 0.348 175.687 175.328 0.018 0.000 1.103 82 H CA -0.187 55.866 56.048 0.009 0.000 1.089 82 H CB 0.502 30.271 29.762 0.013 0.000 1.603 82 H HN 0.257 nan 8.280 nan 0.000 0.557 83 E N 2.290 122.592 120.200 0.171 0.000 2.070 83 E HA -0.194 4.159 4.350 0.006 0.000 0.197 83 E C 2.463 179.128 176.600 0.109 0.000 1.004 83 E CA 1.787 58.275 56.400 0.145 0.000 0.805 83 E CB -0.311 29.428 29.700 0.064 0.000 0.744 83 E HN 0.617 nan 8.360 nan 0.000 0.451 84 A N 0.935 123.806 122.820 0.084 0.000 1.883 84 A HA -0.239 4.085 4.320 0.006 0.000 0.217 84 A C 1.978 179.600 177.584 0.064 0.000 1.186 84 A CA 1.921 53.995 52.037 0.061 0.000 0.624 84 A CB -0.513 18.514 19.000 0.045 0.000 0.822 84 A HN 0.178 nan 8.150 nan 0.000 0.444 85 E N -0.802 119.444 120.200 0.078 0.000 2.158 85 E HA -0.016 4.338 4.350 0.006 0.000 0.191 85 E C 1.789 178.426 176.600 0.061 0.000 0.982 85 E CA 0.671 57.111 56.400 0.065 0.000 0.823 85 E CB -0.244 29.493 29.700 0.062 0.000 0.766 85 E HN 0.494 nan 8.360 nan 0.000 0.468 86 L N 1.005 122.265 121.223 0.062 0.000 2.068 86 L HA -0.008 4.335 4.340 0.006 0.000 0.204 86 L C 2.061 178.942 176.870 0.017 0.000 1.076 86 L CA 1.649 56.496 54.840 0.012 0.000 0.753 86 L CB -0.376 41.652 42.059 -0.052 0.000 0.910 86 L HN -0.055 nan 8.230 nan 0.000 0.439 87 K N 0.066 120.487 120.400 0.037 0.000 2.049 87 K HA -0.227 4.097 4.320 0.006 0.000 0.219 87 K C -0.575 176.049 176.600 0.040 0.000 1.056 87 K CA 2.500 58.809 56.287 0.035 0.000 0.946 87 K CB -1.381 31.143 32.500 0.038 0.000 0.723 87 K HN 0.322 nan 8.250 nan 0.000 0.453 88 P HA -0.185 nan 4.420 nan 0.000 0.215 88 P C 1.690 179.044 177.300 0.089 0.000 1.153 88 P CA 0.981 64.115 63.100 0.058 0.000 0.853 88 P CB -0.106 31.630 31.700 0.060 0.000 0.788 89 L N 0.440 121.719 121.223 0.093 0.000 1.994 89 L HA -0.056 4.287 4.340 0.006 0.000 0.208 89 L C 2.627 179.580 176.870 0.138 0.000 1.071 89 L CA 2.050 56.964 54.840 0.123 0.000 0.745 89 L CB -1.973 40.117 42.059 0.052 0.000 0.892 89 L HN -0.070 nan 8.230 nan 0.000 0.431 90 A N -1.230 121.628 122.820 0.063 0.000 1.940 90 A HA -0.262 4.062 4.320 0.006 0.000 0.219 90 A C 2.141 179.823 177.584 0.163 0.000 1.176 90 A CA 1.847 53.961 52.037 0.128 0.000 0.631 90 A CB -0.442 18.586 19.000 0.047 0.000 0.814 90 A HN 0.652 nan 8.150 nan 0.000 0.446 91 Q N -0.117 119.729 119.800 0.076 0.000 2.083 91 Q HA -0.103 4.241 4.340 0.006 0.000 0.198 91 Q C 2.460 178.422 176.000 -0.062 0.000 0.969 91 Q CA 1.762 57.562 55.803 -0.005 0.000 0.838 91 Q CB -0.225 28.506 28.738 -0.012 0.000 0.900 91 Q HN 0.839 nan 8.270 nan 0.000 0.436 92 S N -0.255 115.448 115.700 0.006 0.000 2.406 92 S HA -0.143 4.330 4.470 0.006 0.000 0.228 92 S C 1.460 175.918 174.600 -0.236 0.000 1.020 92 S CA 1.014 59.131 58.200 -0.139 0.000 0.965 92 S CB -0.325 62.851 63.200 -0.039 0.000 0.798 92 S HN 0.381 nan 8.310 nan 0.000 0.488 93 H N 1.502 120.544 119.070 -0.047 0.000 2.495 93 H HA 0.433 4.993 4.556 0.006 0.000 0.287 93 H C 2.298 177.453 175.328 -0.288 0.000 1.033 93 H CA 0.968 57.034 56.048 0.030 0.000 1.307 93 H CB -0.324 29.575 29.762 0.227 0.000 1.401 93 H HN 0.586 nan 8.280 nan 0.000 0.555 94 A N -0.226 122.335 122.820 -0.432 0.000 1.871 94 A HA -0.085 4.238 4.320 0.006 0.000 0.211 94 A C 2.404 179.379 177.584 -1.014 0.000 1.207 94 A CA 1.597 52.913 52.037 -1.202 0.000 0.620 94 A CB -0.679 17.683 19.000 -1.063 0.000 0.860 94 A HN 0.509 nan 8.150 nan 0.000 0.450 95 T N -3.241 110.980 114.554 -0.554 0.000 3.009 95 T HA 0.111 4.465 4.350 0.006 0.000 0.258 95 T C 1.827 176.321 174.700 -0.343 0.000 1.063 95 T CA 1.314 63.182 62.100 -0.387 0.000 1.139 95 T CB 0.060 68.783 68.868 -0.242 0.000 0.890 95 T HN 0.350 nan 8.240 nan 0.000 0.471 96 K N -0.212 119.933 120.400 -0.426 0.000 2.161 96 K HA 0.048 4.372 4.320 0.006 0.000 0.205 96 K C 2.236 178.559 176.600 -0.461 0.000 1.035 96 K CA 0.453 56.467 56.287 -0.454 0.000 0.970 96 K CB 0.081 32.226 32.500 -0.592 0.000 0.866 96 K HN 0.374 nan 8.250 nan 0.000 0.461 97 H N 1.292 120.202 119.070 -0.267 0.000 2.535 97 H HA 0.120 4.680 4.556 0.006 0.000 0.273 97 H C -0.068 175.142 175.328 -0.196 0.000 0.983 97 H CA 0.475 56.363 56.048 -0.266 0.000 1.238 97 H CB 0.322 29.843 29.762 -0.401 0.000 1.412 97 H HN 0.084 nan 8.280 nan 0.000 0.562 98 K N 0.844 121.122 120.400 -0.203 0.000 3.653 98 K HA -0.134 4.190 4.320 0.006 0.000 0.275 98 K C -0.671 176.010 176.600 0.136 0.000 0.962 98 K CA 0.265 56.472 56.287 -0.134 0.000 0.773 98 K CB -1.708 30.822 32.500 0.049 0.000 1.463 98 K HN 0.254 nan 8.250 nan 0.000 0.450 99 I N 2.381 123.011 120.570 0.099 0.000 2.306 99 I HA 0.175 4.349 4.170 0.006 0.000 0.288 99 I C -1.548 174.793 176.117 0.372 0.000 1.036 99 I CA -2.805 58.649 61.300 0.256 0.000 1.221 99 I CB 0.405 38.634 38.000 0.381 0.000 1.385 99 I HN -0.006 nan 8.210 nan 0.000 0.472 100 P HA 0.043 nan 4.420 nan 0.000 0.267 100 P C 1.211 178.565 177.300 0.090 0.000 1.200 100 P CA -0.191 62.925 63.100 0.027 0.000 0.772 100 P CB 1.504 32.951 31.700 -0.422 0.000 0.855 101 I N 2.268 122.942 120.570 0.174 0.000 2.335 101 I HA -0.283 3.891 4.170 0.006 0.000 0.251 101 I C 2.263 178.306 176.117 -0.124 0.000 1.129 101 I CA 1.852 63.138 61.300 -0.023 0.000 1.402 101 I CB -0.558 37.392 38.000 -0.084 0.000 1.069 101 I HN 0.279 nan 8.210 nan 0.000 0.424 102 K N 0.132 120.410 120.400 -0.203 0.000 2.074 102 K HA -0.253 4.070 4.320 0.006 0.000 0.209 102 K C 1.936 178.206 176.600 -0.551 0.000 1.048 102 K CA 1.948 57.998 56.287 -0.395 0.000 0.926 102 K CB -0.624 31.636 32.500 -0.399 0.000 0.713 102 K HN 0.387 nan 8.250 nan 0.000 0.444 103 Y N 0.500 120.558 120.300 -0.403 0.000 2.352 103 Y HA -0.047 4.506 4.550 0.004 0.000 0.292 103 Y C 1.917 177.788 175.900 -0.047 0.000 1.136 103 Y CA 0.565 58.544 58.100 -0.201 0.000 1.227 103 Y CB -0.504 38.024 38.460 0.114 0.000 0.991 103 Y HN 0.026 nan 8.280 nan 0.000 0.545 104 L N -0.399 120.886 121.223 0.103 0.000 2.156 104 L HA -0.139 4.204 4.340 0.006 0.000 0.208 104 L C 2.441 179.350 176.870 0.066 0.000 1.095 104 L CA 1.213 56.113 54.840 0.100 0.000 0.770 104 L CB -0.369 41.694 42.059 0.007 0.000 0.914 104 L HN 0.179 nan 8.230 nan 0.000 0.439 105 E N 0.499 120.669 120.200 -0.049 0.000 2.047 105 E HA -0.218 4.136 4.350 0.006 0.000 0.191 105 E C 2.232 178.896 176.600 0.107 0.000 0.987 105 E CA 1.317 57.706 56.400 -0.020 0.000 0.799 105 E CB -0.002 29.636 29.700 -0.104 0.000 0.752 105 E HN 0.266 nan 8.360 nan 0.000 0.449 106 F N 1.156 121.120 119.950 0.023 0.000 2.069 106 F HA -0.184 4.344 4.527 0.003 0.000 0.298 106 F C 2.500 178.301 175.800 0.001 0.000 1.113 106 F CA 0.928 58.874 58.000 -0.090 0.000 1.214 106 F CB -1.053 37.725 39.000 -0.371 0.000 0.978 106 F HN 0.122 nan 8.300 nan 0.000 0.474 107 I N -0.680 120.036 120.570 0.243 0.000 2.361 107 I HA -0.289 3.885 4.170 0.006 0.000 0.251 107 I C 2.311 178.521 176.117 0.155 0.000 1.133 107 I CA 1.076 62.483 61.300 0.177 0.000 1.413 107 I CB -0.270 37.839 38.000 0.181 0.000 1.073 107 I HN 0.011 nan 8.210 nan 0.000 0.424 108 S N 0.534 116.334 115.700 0.165 0.000 2.368 108 S HA -0.203 4.271 4.470 0.006 0.000 0.225 108 S C 1.585 176.281 174.600 0.159 0.000 1.030 108 S CA 1.616 59.907 58.200 0.151 0.000 0.999 108 S CB -0.382 62.907 63.200 0.147 0.000 0.844 108 S HN 0.518 nan 8.310 nan 0.000 0.459 109 D N 1.716 122.223 120.400 0.178 0.000 2.097 109 D HA 0.012 4.656 4.640 0.006 0.000 0.195 109 D C 2.202 178.617 176.300 0.191 0.000 0.989 109 D CA 1.225 55.340 54.000 0.191 0.000 0.827 109 D CB -0.607 40.317 40.800 0.208 0.000 0.966 109 D HN 0.350 nan 8.370 nan 0.000 0.456 110 A N 0.830 123.746 122.820 0.159 0.000 1.917 110 A HA -0.209 4.115 4.320 0.006 0.000 0.219 110 A C 2.392 180.062 177.584 0.143 0.000 1.182 110 A CA 1.231 53.341 52.037 0.123 0.000 0.633 110 A CB -0.871 18.171 19.000 0.070 0.000 0.819 110 A HN 0.230 nan 8.150 nan 0.000 0.448 111 I N -0.793 119.855 120.570 0.130 0.000 2.163 111 I HA -0.283 3.891 4.170 0.006 0.000 0.243 111 I C 2.280 178.469 176.117 0.120 0.000 1.085 111 I CA 1.568 62.935 61.300 0.112 0.000 1.347 111 I CB -0.329 37.739 38.000 0.112 0.000 1.044 111 I HN 0.286 nan 8.210 nan 0.000 0.408 112 I N -0.136 120.546 120.570 0.186 0.000 2.286 112 I HA -0.338 3.836 4.170 0.006 0.000 0.248 112 I C 2.558 178.857 176.117 0.302 0.000 1.115 112 I CA 1.600 63.062 61.300 0.270 0.000 1.392 112 I CB -0.568 37.627 38.000 0.326 0.000 1.065 112 I HN 0.234 nan 8.210 nan 0.000 0.418 113 H N 0.304 119.486 119.070 0.187 0.000 2.290 113 H HA -0.175 4.384 4.556 0.004 0.000 0.298 113 H C 2.249 177.655 175.328 0.130 0.000 1.087 113 H CA 2.340 58.493 56.048 0.175 0.000 1.291 113 H CB -0.133 29.695 29.762 0.109 0.000 1.369 113 H HN 0.052 nan 8.280 nan 0.000 0.492 114 V N 0.680 120.714 119.914 0.199 0.000 2.332 114 V HA -0.285 3.838 4.120 0.006 0.000 0.248 114 V C 2.709 178.800 176.094 -0.004 0.000 1.055 114 V CA 1.948 64.291 62.300 0.073 0.000 1.038 114 V CB -0.682 31.174 31.823 0.054 0.000 0.651 114 V HN 0.420 nan 8.190 nan 0.000 0.450 115 L N -1.055 120.128 121.223 -0.067 0.000 2.012 115 L HA -0.203 4.141 4.340 0.006 0.000 0.210 115 L C 2.685 179.476 176.870 -0.132 0.000 1.073 115 L CA 1.658 56.341 54.840 -0.261 0.000 0.748 115 L CB -0.837 40.644 42.059 -0.963 0.000 0.891 115 L HN 0.421 nan 8.230 nan 0.000 0.431 116 H N -1.410 117.698 119.070 0.063 0.000 2.389 116 H HA -0.132 4.427 4.556 0.006 0.000 0.299 116 H C 2.589 177.911 175.328 -0.010 0.000 1.081 116 H CA 1.658 57.789 56.048 0.138 0.000 1.345 116 H CB 0.010 29.843 29.762 0.118 0.000 1.393 116 H HN 0.266 nan 8.280 nan 0.000 0.520 117 S N 0.456 116.158 115.700 0.003 0.000 2.355 117 S HA -0.108 4.366 4.470 0.006 0.000 0.222 117 S C 1.951 176.485 174.600 -0.110 0.000 1.031 117 S CA 1.184 59.338 58.200 -0.077 0.000 0.993 117 S CB 0.118 63.256 63.200 -0.103 0.000 0.859 117 S HN 0.353 nan 8.310 nan 0.000 0.453 118 K N -0.481 119.808 120.400 -0.185 0.000 2.305 118 K HA 0.070 4.393 4.320 0.006 0.000 0.199 118 K C 0.208 176.440 176.600 -0.613 0.000 1.047 118 K CA 0.654 56.682 56.287 -0.432 0.000 0.976 118 K CB 0.040 32.164 32.500 -0.626 0.000 0.765 118 K HN 0.538 nan 8.250 nan 0.000 0.474 119 H N 0.518 119.566 119.070 -0.036 0.000 2.624 119 H HA 0.180 4.739 4.556 0.006 0.000 0.233 119 H C -2.603 172.767 175.328 0.070 0.000 1.376 119 H CA -1.996 54.055 56.048 0.004 0.000 1.137 119 H CB 0.302 30.051 29.762 -0.023 0.000 1.867 119 H HN 0.029 nan 8.280 nan 0.000 0.547 120 P HA -0.002 nan 4.420 nan 0.000 0.261 120 P C 1.242 178.622 177.300 0.132 0.000 1.203 120 P CA 1.353 64.532 63.100 0.133 0.000 0.767 120 P CB 0.753 32.486 31.700 0.056 0.000 0.785 121 G N 3.538 112.439 108.800 0.168 0.000 2.217 121 G HA2 -0.200 3.764 3.960 0.006 0.000 0.246 121 G HA3 -0.200 3.764 3.960 0.006 0.000 0.246 121 G C 0.188 175.167 174.900 0.132 0.000 0.990 121 G CA 0.341 45.512 45.100 0.118 0.000 0.627 121 G HN 0.645 nan 8.290 nan 0.000 0.522 122 D N -1.181 119.326 120.400 0.179 0.000 2.819 122 D HA 0.389 5.032 4.640 0.006 0.000 0.326 122 D C -0.376 176.051 176.300 0.213 0.000 1.408 122 D CA -0.627 53.464 54.000 0.152 0.000 0.811 122 D CB -0.248 40.621 40.800 0.115 0.000 1.148 122 D HN 0.228 nan 8.370 nan 0.000 0.457 123 F N 1.840 121.805 119.950 0.025 0.000 2.660 123 F HA 0.566 5.098 4.527 0.009 0.000 0.352 123 F C 0.345 176.156 175.800 0.019 0.000 1.257 123 F CA -1.089 56.871 58.000 -0.067 0.000 1.200 123 F CB 0.877 39.723 39.000 -0.257 0.000 1.473 123 F HN 0.008 nan 8.300 nan 0.000 0.561 124 G N 1.671 110.433 108.800 -0.064 0.000 2.699 124 G HA2 0.346 4.310 3.960 0.006 0.000 0.246 124 G HA3 0.346 4.310 3.960 0.006 0.000 0.246 124 G C 0.911 175.665 174.900 -0.245 0.000 1.219 124 G CA -0.019 45.015 45.100 -0.109 0.000 0.866 124 G HN 0.812 nan 8.290 nan 0.000 0.572 125 A N 0.298 123.037 122.820 -0.135 0.000 1.908 125 A HA -0.119 4.205 4.320 0.006 0.000 0.218 125 A C 2.092 179.594 177.584 -0.138 0.000 1.181 125 A CA 2.351 54.311 52.037 -0.128 0.000 0.627 125 A CB -0.486 18.471 19.000 -0.071 0.000 0.818 125 A HN 0.723 nan 8.150 nan 0.000 0.445 126 D N 0.336 120.673 120.400 -0.105 0.000 2.103 126 D HA 0.005 4.649 4.640 0.006 0.000 0.199 126 D C 1.916 178.155 176.300 -0.103 0.000 0.978 126 D CA 1.536 55.486 54.000 -0.083 0.000 0.829 126 D CB -0.956 39.814 40.800 -0.049 0.000 0.981 126 D HN 0.373 nan 8.370 nan 0.000 0.464 127 A N 0.640 123.389 122.820 -0.119 0.000 1.877 127 A HA -0.268 4.056 4.320 0.006 0.000 0.216 127 A C 2.321 179.796 177.584 -0.181 0.000 1.186 127 A CA 2.128 54.119 52.037 -0.076 0.000 0.620 127 A CB -1.043 17.968 19.000 0.018 0.000 0.822 127 A HN 0.375 nan 8.150 nan 0.000 0.443 128 Q N -0.601 118.875 119.800 -0.539 0.000 2.096 128 Q HA -0.148 4.195 4.340 0.006 0.000 0.204 128 Q C 2.045 177.958 176.000 -0.144 0.000 0.982 128 Q CA 1.862 57.360 55.803 -0.507 0.000 0.850 128 Q CB -0.559 27.844 28.738 -0.559 0.000 0.901 128 Q HN 0.591 nan 8.270 nan 0.000 0.422 129 G N 0.270 108.993 108.800 -0.128 0.000 2.433 129 G HA2 -0.265 3.699 3.960 0.006 0.000 0.216 129 G HA3 -0.265 3.699 3.960 0.006 0.000 0.216 129 G C 1.467 176.320 174.900 -0.079 0.000 1.186 129 G CA 1.008 46.059 45.100 -0.081 0.000 0.779 129 G HN 0.516 nan 8.290 nan 0.000 0.543 130 A N 0.129 122.898 122.820 -0.085 0.000 1.902 130 A HA -0.013 4.310 4.320 0.006 0.000 0.217 130 A C 2.351 179.873 177.584 -0.103 0.000 1.181 130 A CA 2.351 54.314 52.037 -0.124 0.000 0.623 130 A CB -0.394 18.544 19.000 -0.104 0.000 0.818 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 M N -0.008 119.595 119.600 0.005 0.000 2.117 131 M HA -0.095 4.389 4.480 0.006 0.000 0.262 131 M C 2.019 178.344 176.300 0.041 0.000 1.065 131 M CA 2.469 57.809 55.300 0.068 0.000 1.114 131 M CB -0.968 31.774 32.600 0.236 0.000 1.361 131 M HN 0.377 nan 8.290 nan 0.000 0.408 132 T N 0.269 114.848 114.554 0.042 0.000 2.708 132 T HA -0.172 4.182 4.350 0.006 0.000 0.266 132 T C 1.870 176.569 174.700 -0.002 0.000 1.037 132 T CA 1.785 63.909 62.100 0.040 0.000 1.146 132 T CB -0.246 68.645 68.868 0.038 0.000 0.865 132 T HN 0.408 nan 8.240 nan 0.000 0.435 133 K N 0.796 121.161 120.400 -0.057 0.000 2.097 133 K HA 0.016 4.339 4.320 0.006 0.000 0.206 133 K C 2.556 179.088 176.600 -0.113 0.000 1.049 133 K CA 1.127 57.357 56.287 -0.095 0.000 0.933 133 K CB -0.235 32.166 32.500 -0.164 0.000 0.717 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 A N 0.876 123.602 122.820 -0.157 0.000 1.929 134 A HA -0.080 4.244 4.320 0.006 0.000 0.216 134 A C 2.001 179.611 177.584 0.043 0.000 1.176 134 A CA 1.014 52.973 52.037 -0.129 0.000 0.628 134 A CB -0.405 18.494 19.000 -0.169 0.000 0.816 134 A HN 0.163 nan 8.150 nan 0.000 0.444 135 L N -0.865 120.385 121.223 0.044 0.000 2.093 135 L HA -0.168 4.176 4.340 0.006 0.000 0.208 135 L C 2.543 179.509 176.870 0.160 0.000 1.085 135 L CA 1.370 56.280 54.840 0.118 0.000 0.755 135 L CB -0.473 41.642 42.059 0.093 0.000 0.904 135 L HN 0.470 nan 8.230 nan 0.000 0.435 136 E N 0.004 120.254 120.200 0.082 0.000 2.077 136 E HA -0.267 4.087 4.350 0.006 0.000 0.193 136 E C 2.083 178.717 176.600 0.057 0.000 0.989 136 E CA 1.131 57.563 56.400 0.053 0.000 0.800 136 E CB -0.109 29.602 29.700 0.019 0.000 0.746 136 E HN 0.245 nan 8.360 nan 0.000 0.452 137 L N 0.571 121.844 121.223 0.083 0.000 2.012 137 L HA -0.185 4.158 4.340 0.006 0.000 0.210 137 L C 2.126 179.091 176.870 0.159 0.000 1.073 137 L CA 1.625 56.541 54.840 0.127 0.000 0.748 137 L CB -0.578 41.588 42.059 0.179 0.000 0.891 137 L HN 0.117 nan 8.230 nan 0.000 0.431 138 F N 0.562 120.524 119.950 0.021 0.000 2.043 138 F HA -0.290 4.239 4.527 0.004 0.000 0.297 138 F C 2.771 178.507 175.800 -0.107 0.000 1.121 138 F CA 2.343 60.288 58.000 -0.091 0.000 1.199 138 F CB -0.512 38.423 39.000 -0.108 0.000 0.968 138 F HN 0.067 nan 8.300 nan 0.000 0.478 139 R N 0.203 120.589 120.500 -0.190 0.000 2.081 139 R HA -0.222 4.122 4.340 0.006 0.000 0.235 139 R C 2.195 178.340 176.300 -0.258 0.000 1.131 139 R CA 1.780 57.701 56.100 -0.299 0.000 0.960 139 R CB -0.626 29.625 30.300 -0.081 0.000 0.856 139 R HN 0.419 nan 8.270 nan 0.000 0.436 140 N N 0.384 119.004 118.700 -0.133 0.000 2.120 140 N HA -0.158 4.585 4.740 0.006 0.000 0.188 140 N C 1.059 176.502 175.510 -0.112 0.000 1.024 140 N CA 1.855 54.849 53.050 -0.095 0.000 0.852 140 N CB -0.147 38.321 38.487 -0.032 0.000 1.003 140 N HN 0.191 nan 8.380 nan 0.000 0.424 141 D N -0.206 120.127 120.400 -0.111 0.000 2.144 141 D HA -0.041 4.602 4.640 0.006 0.000 0.200 141 D C 1.904 178.097 176.300 -0.177 0.000 0.978 141 D CA 0.633 54.585 54.000 -0.080 0.000 0.833 141 D CB -0.100 40.731 40.800 0.051 0.000 0.961 141 D HN 0.398 nan 8.370 nan 0.000 0.470 142 I N 0.799 121.155 120.570 -0.356 0.000 2.252 142 I HA -0.215 3.959 4.170 0.006 0.000 0.245 142 I C 2.417 178.296 176.117 -0.396 0.000 1.102 142 I CA 0.822 61.854 61.300 -0.448 0.000 1.385 142 I CB -0.209 37.358 38.000 -0.722 0.000 1.064 142 I HN -0.076 nan 8.210 nan 0.000 0.414 143 A N 0.972 123.581 122.820 -0.352 0.000 1.908 143 A HA -0.236 4.088 4.320 0.006 0.000 0.218 143 A C 2.556 180.110 177.584 -0.049 0.000 1.181 143 A CA 2.048 53.957 52.037 -0.212 0.000 0.627 143 A CB -0.852 18.055 19.000 -0.155 0.000 0.818 143 A HN 0.448 nan 8.150 nan 0.000 0.445 144 A N -0.306 122.483 122.820 -0.052 0.000 1.883 144 A HA -0.195 4.129 4.320 0.006 0.000 0.217 144 A C 2.082 179.691 177.584 0.040 0.000 1.186 144 A CA 2.217 54.253 52.037 -0.001 0.000 0.624 144 A CB -0.429 18.565 19.000 -0.009 0.000 0.822 144 A HN 0.472 nan 8.150 nan 0.000 0.444 145 K N -1.455 118.970 120.400 0.042 0.000 2.148 145 K HA -0.061 4.263 4.320 0.006 0.000 0.204 145 K C 1.769 178.496 176.600 0.212 0.000 1.050 145 K CA 1.226 57.570 56.287 0.096 0.000 0.942 145 K CB -0.385 32.160 32.500 0.074 0.000 0.724 145 K HN 0.540 nan 8.250 nan 0.000 0.446 146 Y N 1.372 121.678 120.300 0.009 0.000 2.200 146 Y HA -0.132 4.423 4.550 0.007 0.000 0.290 146 Y C 2.152 178.092 175.900 0.067 0.000 1.137 146 Y CA 0.863 59.005 58.100 0.070 0.000 1.163 146 Y CB -0.325 38.195 38.460 0.100 0.000 0.988 146 Y HN 0.008 nan 8.280 nan 0.000 0.518 147 K N 0.577 121.094 120.400 0.194 0.000 2.063 147 K HA -0.223 4.100 4.320 0.006 0.000 0.208 147 K C 1.830 178.473 176.600 0.072 0.000 1.048 147 K CA 1.870 58.218 56.287 0.101 0.000 0.928 147 K CB -0.111 32.425 32.500 0.061 0.000 0.713 147 K HN 0.389 nan 8.250 nan 0.000 0.442 148 E N 0.447 120.690 120.200 0.072 0.000 2.118 148 E HA -0.187 4.166 4.350 0.006 0.000 0.195 148 E C 1.936 178.561 176.600 0.040 0.000 0.992 148 E CA 1.229 57.657 56.400 0.047 0.000 0.804 148 E CB -0.060 29.664 29.700 0.040 0.000 0.741 148 E HN 0.339 nan 8.360 nan 0.000 0.458 149 L N -0.563 120.691 121.223 0.053 0.000 2.478 149 L HA 0.087 4.431 4.340 0.006 0.000 0.223 149 L C 1.511 178.407 176.870 0.042 0.000 1.140 149 L CA 0.430 55.289 54.840 0.031 0.000 0.842 149 L CB -0.244 41.817 42.059 0.002 0.000 0.953 149 L HN 0.291 nan 8.230 nan 0.000 0.452 150 G N 0.289 109.120 108.800 0.052 0.000 2.160 150 G HA2 -0.356 3.607 3.960 0.006 0.000 0.251 150 G HA3 -0.356 3.607 3.960 0.006 0.000 0.251 150 G C 0.237 175.156 174.900 0.033 0.000 1.008 150 G CA -0.094 45.025 45.100 0.030 0.000 0.724 150 G HN 0.298 nan 8.290 nan 0.000 0.514 151 F N 2.225 122.106 119.950 -0.114 0.000 2.651 151 F HA 0.263 4.794 4.527 0.006 0.000 0.367 151 F C 1.931 177.661 175.800 -0.117 0.000 1.225 151 F CA 0.190 58.071 58.000 -0.198 0.000 1.310 151 F CB 0.085 38.818 39.000 -0.445 0.000 1.724 151 F HN 0.351 nan 8.300 nan 0.000 0.662 152 Q N 2.094 121.735 119.800 -0.264 0.000 2.103 152 Q HA -0.159 4.185 4.340 0.006 0.000 0.213 152 Q C 0.635 176.458 176.000 -0.296 0.000 1.008 152 Q CA 1.938 57.612 55.803 -0.215 0.000 0.879 152 Q CB -0.339 28.298 28.738 -0.168 0.000 0.946 152 Q HN 0.647 nan 8.270 nan 0.000 0.413 153 G N 0.000 108.480 108.800 -0.533 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 153 G CA 0.000 44.777 45.100 -0.539 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925