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 2frk_1_X 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 FQ 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 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 L N 1.630 122.789 121.223 -0.106 0.000 2.334 2 L HA 0.632 4.955 4.340 -0.028 0.000 0.275 2 L C 1.243 178.038 176.870 -0.126 0.000 1.036 2 L CA -0.417 54.217 54.840 -0.344 0.000 0.807 2 L CB 1.701 43.079 42.059 -1.136 0.000 1.231 2 L HN 0.783 nan 8.230 nan 0.000 0.438 3 S N -0.107 115.525 115.700 -0.113 0.000 2.600 3 S HA 0.137 4.590 4.470 -0.028 0.000 0.265 3 S C 0.581 175.245 174.600 0.108 0.000 1.325 3 S CA -0.420 57.788 58.200 0.014 0.000 1.002 3 S CB 0.584 63.777 63.200 -0.011 0.000 0.921 3 S HN 0.645 nan 8.310 nan 0.000 0.554 4 D N 1.637 122.131 120.400 0.156 0.000 2.123 4 D HA 0.015 4.639 4.640 -0.028 0.000 0.196 4 D C 2.145 178.533 176.300 0.147 0.000 0.992 4 D CA 1.869 55.985 54.000 0.192 0.000 0.833 4 D CB -0.787 40.086 40.800 0.122 0.000 0.954 4 D HN 0.746 nan 8.370 nan 0.000 0.455 5 G N 0.292 109.136 108.800 0.074 0.000 2.440 5 G HA2 -0.289 3.654 3.960 -0.028 0.000 0.218 5 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.218 5 G C 1.476 176.392 174.900 0.027 0.000 1.154 5 G CA 0.692 45.819 45.100 0.045 0.000 0.767 5 G HN 0.271 nan 8.290 nan 0.000 0.552 6 E N -0.439 119.742 120.200 -0.032 0.000 2.072 6 E HA -0.126 4.207 4.350 -0.028 0.000 0.191 6 E C 2.209 178.747 176.600 -0.104 0.000 0.985 6 E CA 0.788 57.113 56.400 -0.124 0.000 0.801 6 E CB -0.213 29.335 29.700 -0.253 0.000 0.750 6 E HN 0.710 nan 8.360 nan 0.000 0.452 7 W N 1.433 122.738 121.300 0.009 0.000 2.363 7 W HA -0.194 4.446 4.660 -0.033 0.000 0.296 7 W C 2.578 179.106 176.519 0.015 0.000 1.212 7 W CA 0.908 58.258 57.345 0.007 0.000 1.260 7 W CB -0.042 29.419 29.460 0.002 0.000 1.131 7 W HN 0.177 nan 8.180 nan 0.000 0.530 8 Q N 0.136 120.077 119.800 0.235 0.000 2.084 8 Q HA -0.259 4.064 4.340 -0.028 0.000 0.202 8 Q C 2.279 178.351 176.000 0.120 0.000 0.978 8 Q CA 1.439 57.332 55.803 0.150 0.000 0.844 8 Q CB -0.203 28.597 28.738 0.103 0.000 0.898 8 Q HN 0.304 nan 8.270 nan 0.000 0.426 9 Q N -0.445 119.410 119.800 0.091 0.000 2.084 9 Q HA -0.133 4.190 4.340 -0.028 0.000 0.202 9 Q C 2.271 178.337 176.000 0.109 0.000 0.978 9 Q CA 1.476 57.324 55.803 0.074 0.000 0.844 9 Q CB -0.183 28.574 28.738 0.033 0.000 0.898 9 Q HN 0.314 nan 8.270 nan 0.000 0.426 10 V N 1.553 121.540 119.914 0.122 0.000 2.287 10 V HA -0.266 3.837 4.120 -0.028 0.000 0.248 10 V C 2.369 178.590 176.094 0.212 0.000 1.053 10 V CA 1.636 64.035 62.300 0.165 0.000 1.027 10 V CB -0.583 31.353 31.823 0.189 0.000 0.646 10 V HN 0.300 nan 8.190 nan 0.000 0.447 11 L N -0.001 121.348 121.223 0.211 0.000 2.313 11 L HA -0.090 4.234 4.340 -0.028 0.000 0.214 11 L C 2.403 179.374 176.870 0.169 0.000 1.119 11 L CA 1.215 56.174 54.840 0.199 0.000 0.809 11 L CB -0.721 41.427 42.059 0.148 0.000 0.933 11 L HN 0.478 nan 8.230 nan 0.000 0.449 12 N N 0.509 119.283 118.700 0.123 0.000 2.106 12 N HA -0.151 4.572 4.740 -0.028 0.000 0.188 12 N C 1.842 177.378 175.510 0.042 0.000 1.029 12 N CA 1.328 54.422 53.050 0.073 0.000 0.848 12 N CB 0.218 38.741 38.487 0.059 0.000 1.007 12 N HN 0.071 nan 8.380 nan 0.000 0.423 13 V N 0.792 120.748 119.914 0.069 0.000 2.332 13 V HA -0.213 3.891 4.120 -0.028 0.000 0.248 13 V C 2.101 178.161 176.094 -0.058 0.000 1.055 13 V CA 1.452 63.747 62.300 -0.008 0.000 1.038 13 V CB -0.775 31.095 31.823 0.079 0.000 0.651 13 V HN 0.536 nan 8.190 nan 0.000 0.450 14 W N 1.080 122.313 121.300 -0.111 0.000 2.374 14 W HA -0.144 4.500 4.660 -0.025 0.000 0.288 14 W C 2.189 178.619 176.519 -0.147 0.000 1.218 14 W CA 1.468 58.734 57.345 -0.131 0.000 1.245 14 W CB -0.382 29.036 29.460 -0.071 0.000 1.126 14 W HN 0.396 nan 8.180 nan 0.000 0.545 15 G N 0.876 109.640 108.800 -0.061 0.000 2.450 15 G HA2 -0.313 3.631 3.960 -0.028 0.000 0.220 15 G HA3 -0.313 3.631 3.960 -0.028 0.000 0.220 15 G C 1.556 176.305 174.900 -0.253 0.000 1.130 15 G CA 1.056 46.078 45.100 -0.130 0.000 0.760 15 G HN 0.269 nan 8.290 nan 0.000 0.557 16 K N -0.081 120.125 120.400 -0.322 0.000 2.057 16 K HA 0.029 4.332 4.320 -0.028 0.000 0.206 16 K C 2.543 178.823 176.600 -0.534 0.000 1.050 16 K CA 0.950 57.010 56.287 -0.378 0.000 0.935 16 K CB -0.234 31.908 32.500 -0.596 0.000 0.715 16 K HN 0.219 nan 8.250 nan 0.000 0.439 17 V N 2.044 121.433 119.914 -0.875 0.000 2.343 17 V HA -0.222 3.882 4.120 -0.028 0.000 0.247 17 V C 1.860 177.416 176.094 -0.897 0.000 1.051 17 V CA 1.765 63.260 62.300 -1.341 0.000 1.036 17 V CB -0.455 30.364 31.823 -1.672 0.000 0.654 17 V HN 0.323 nan 8.190 nan 0.000 0.451 18 E N 0.262 120.035 120.200 -0.712 0.000 2.333 18 E HA -0.127 4.206 4.350 -0.028 0.000 0.198 18 E C 2.197 178.667 176.600 -0.217 0.000 1.007 18 E CA 0.975 57.140 56.400 -0.391 0.000 0.845 18 E CB -0.242 29.308 29.700 -0.249 0.000 0.766 18 E HN 0.627 nan 8.360 nan 0.000 0.507 19 A N 1.148 123.849 122.820 -0.198 0.000 2.066 19 A HA -0.118 4.186 4.320 -0.028 0.000 0.218 19 A C 0.966 178.526 177.584 -0.041 0.000 1.157 19 A CA 1.045 53.031 52.037 -0.085 0.000 0.670 19 A CB 0.326 19.298 19.000 -0.046 0.000 0.804 19 A HN 0.106 nan 8.150 nan 0.000 0.453 20 D N -1.684 118.694 120.400 -0.036 0.000 2.823 20 D HA 0.201 4.825 4.640 -0.028 0.000 0.255 20 D C 0.297 176.635 176.300 0.063 0.000 1.257 20 D CA -0.429 53.596 54.000 0.043 0.000 0.803 20 D CB -0.332 40.529 40.800 0.101 0.000 1.384 20 D HN 0.122 nan 8.370 nan 0.000 0.541 21 I N 1.358 121.898 120.570 -0.051 0.000 2.252 21 I HA -0.099 4.054 4.170 -0.028 0.000 0.245 21 I C 2.015 178.126 176.117 -0.010 0.000 1.102 21 I CA 1.431 62.678 61.300 -0.089 0.000 1.385 21 I CB 0.301 38.242 38.000 -0.097 0.000 1.064 21 I HN 0.363 nan 8.210 nan 0.000 0.414 22 A N 0.357 123.178 122.820 0.002 0.000 1.902 22 A HA -0.110 4.194 4.320 -0.028 0.000 0.217 22 A C 2.338 179.919 177.584 -0.005 0.000 1.181 22 A CA 1.663 53.702 52.037 0.004 0.000 0.623 22 A CB -1.539 17.465 19.000 0.006 0.000 0.818 22 A HN 0.508 nan 8.150 nan 0.000 0.443 23 G N -1.173 107.626 108.800 -0.003 0.000 2.421 23 G HA2 -0.221 3.722 3.960 -0.028 0.000 0.216 23 G HA3 -0.221 3.722 3.960 -0.028 0.000 0.216 23 G C 1.392 176.234 174.900 -0.097 0.000 1.171 23 G CA 1.296 46.361 45.100 -0.058 0.000 0.775 23 G HN 0.671 nan 8.290 nan 0.000 0.543 24 H N 0.158 119.162 119.070 -0.110 0.000 2.353 24 H HA 0.035 4.574 4.556 -0.028 0.000 0.300 24 H C 2.820 178.086 175.328 -0.104 0.000 1.090 24 H CA 1.406 57.382 56.048 -0.121 0.000 1.327 24 H CB -0.346 29.313 29.762 -0.172 0.000 1.383 24 H HN 0.359 nan 8.280 nan 0.000 0.508 25 G N -0.097 108.721 108.800 0.029 0.000 2.402 25 G HA2 -0.299 3.645 3.960 -0.028 0.000 0.216 25 G HA3 -0.299 3.645 3.960 -0.028 0.000 0.216 25 G C 1.569 176.431 174.900 -0.064 0.000 1.162 25 G CA 0.714 45.806 45.100 -0.013 0.000 0.777 25 G HN 0.425 nan 8.290 nan 0.000 0.539 26 Q N 0.237 119.994 119.800 -0.071 0.000 2.061 26 Q HA -0.170 4.153 4.340 -0.028 0.000 0.204 26 Q C 2.375 178.291 176.000 -0.140 0.000 0.984 26 Q CA 1.805 57.540 55.803 -0.113 0.000 0.846 26 Q CB -0.219 28.466 28.738 -0.090 0.000 0.902 26 Q HN 0.631 nan 8.270 nan 0.000 0.421 27 E N -0.452 119.677 120.200 -0.117 0.000 2.106 27 E HA -0.144 4.190 4.350 -0.028 0.000 0.192 27 E C 2.136 178.675 176.600 -0.102 0.000 0.984 27 E CA 1.192 57.525 56.400 -0.112 0.000 0.806 27 E CB 0.100 29.727 29.700 -0.123 0.000 0.750 27 E HN 0.216 nan 8.360 nan 0.000 0.458 28 V N 1.606 121.468 119.914 -0.087 0.000 2.295 28 V HA -0.259 3.844 4.120 -0.028 0.000 0.246 28 V C 2.312 178.296 176.094 -0.183 0.000 1.049 28 V CA 1.510 63.767 62.300 -0.073 0.000 1.024 28 V CB -0.391 31.419 31.823 -0.022 0.000 0.648 28 V HN 0.263 nan 8.190 nan 0.000 0.447 29 L N -0.843 120.202 121.223 -0.297 0.000 2.093 29 L HA -0.150 4.173 4.340 -0.028 0.000 0.208 29 L C 2.338 178.756 176.870 -0.753 0.000 1.085 29 L CA 1.517 55.965 54.840 -0.652 0.000 0.755 29 L CB -0.469 41.158 42.059 -0.720 0.000 0.904 29 L HN 0.273 nan 8.230 nan 0.000 0.435 30 I N -0.381 119.955 120.570 -0.390 0.000 2.226 30 I HA -0.287 3.867 4.170 -0.028 0.000 0.245 30 I C 2.809 178.831 176.117 -0.157 0.000 1.100 30 I CA 0.940 62.109 61.300 -0.219 0.000 1.374 30 I CB -0.237 37.685 38.000 -0.130 0.000 1.057 30 I HN 0.219 nan 8.210 nan 0.000 0.413 31 R N 1.374 121.787 120.500 -0.144 0.000 2.083 31 R HA -0.212 4.111 4.340 -0.028 0.000 0.237 31 R C 2.160 178.408 176.300 -0.086 0.000 1.137 31 R CA 1.684 57.721 56.100 -0.105 0.000 0.951 31 R CB -0.794 29.470 30.300 -0.060 0.000 0.851 31 R HN 0.258 nan 8.270 nan 0.000 0.434 32 L N -0.439 120.714 121.223 -0.116 0.000 1.994 32 L HA -0.069 4.255 4.340 -0.028 0.000 0.208 32 L C 1.845 178.773 176.870 0.095 0.000 1.071 32 L CA 1.808 56.642 54.840 -0.009 0.000 0.745 32 L CB -0.643 41.342 42.059 -0.122 0.000 0.892 32 L HN 0.150 nan 8.230 nan 0.000 0.431 33 F N -0.120 119.815 119.950 -0.026 0.000 2.234 33 F HA -0.107 4.402 4.527 -0.030 0.000 0.299 33 F C 2.689 178.441 175.800 -0.081 0.000 1.087 33 F CA 1.374 59.343 58.000 -0.052 0.000 1.340 33 F CB -1.926 37.010 39.000 -0.108 0.000 1.031 33 F HN 0.336 nan 8.300 nan 0.000 0.500 34 T N -3.032 111.568 114.554 0.076 0.000 2.896 34 T HA 0.069 4.402 4.350 -0.028 0.000 0.263 34 T C 2.347 176.970 174.700 -0.129 0.000 1.050 34 T CA 1.041 63.124 62.100 -0.027 0.000 1.140 34 T CB -0.965 67.873 68.868 -0.051 0.000 0.877 34 T HN 0.229 nan 8.240 nan 0.000 0.457 35 G N 0.529 109.202 108.800 -0.211 0.000 2.430 35 G HA2 -0.003 3.940 3.960 -0.028 0.000 0.216 35 G HA3 -0.003 3.940 3.960 -0.028 0.000 0.216 35 G C 0.643 175.050 174.900 -0.821 0.000 1.146 35 G CA 0.123 44.914 45.100 -0.516 0.000 0.793 35 G HN 0.682 nan 8.290 nan 0.000 0.537 36 H N -0.323 118.639 119.070 -0.180 0.000 2.488 36 H HA 0.206 4.750 4.556 -0.020 0.000 0.237 36 H C -2.072 173.212 175.328 -0.073 0.000 1.395 36 H CA -1.355 54.562 56.048 -0.218 0.000 1.491 36 H CB 1.849 31.346 29.762 -0.442 0.000 1.567 36 H HN 0.106 nan 8.280 nan 0.000 0.508 37 P HA -0.210 nan 4.420 nan 0.000 0.219 37 P C 1.823 179.146 177.300 0.038 0.000 1.146 37 P CA 1.134 64.249 63.100 0.024 0.000 0.808 37 P CB 0.401 32.097 31.700 -0.006 0.000 0.779 38 E N 0.029 120.262 120.200 0.055 0.000 2.209 38 E HA -0.202 4.131 4.350 -0.028 0.000 0.196 38 E C 1.451 178.092 176.600 0.069 0.000 0.993 38 E CA 2.153 58.606 56.400 0.088 0.000 0.819 38 E CB -1.686 28.112 29.700 0.165 0.000 0.745 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.280 114.266 114.554 -0.013 0.000 2.867 39 T HA -0.117 4.216 4.350 -0.028 0.000 0.268 39 T C 2.024 176.904 174.700 0.301 0.000 1.057 39 T CA 1.001 63.148 62.100 0.078 0.000 1.136 39 T CB -0.450 68.514 68.868 0.160 0.000 0.874 39 T HN 0.128 nan 8.240 nan 0.000 0.466 40 L N 1.441 122.698 121.223 0.058 0.000 2.127 40 L HA -0.007 4.317 4.340 -0.028 0.000 0.211 40 L C 2.370 179.256 176.870 0.027 0.000 1.089 40 L CA 1.722 56.392 54.840 -0.284 0.000 0.757 40 L CB -0.694 41.080 42.059 -0.476 0.000 0.899 40 L HN 0.150 nan 8.230 nan 0.000 0.434 41 E N -0.287 119.958 120.200 0.076 0.000 2.338 41 E HA -0.144 4.189 4.350 -0.028 0.000 0.197 41 E C 1.823 178.490 176.600 0.111 0.000 1.007 41 E CA 0.447 56.899 56.400 0.086 0.000 0.849 41 E CB -0.132 29.622 29.700 0.090 0.000 0.774 41 E HN 0.481 nan 8.360 nan 0.000 0.506 42 K N -0.070 120.424 120.400 0.157 0.000 2.366 42 K HA 0.026 4.329 4.320 -0.028 0.000 0.198 42 K C 0.185 176.681 176.600 -0.173 0.000 1.044 42 K CA 0.211 56.513 56.287 0.024 0.000 0.973 42 K CB -0.004 32.523 32.500 0.044 0.000 0.767 42 K HN 0.071 nan 8.250 nan 0.000 0.475 43 F N 1.587 121.541 119.950 0.007 0.000 2.293 43 F HA 0.166 4.677 4.527 -0.027 0.000 0.370 43 F C 1.052 176.782 175.800 -0.117 0.000 1.090 43 F CA -0.817 57.137 58.000 -0.077 0.000 1.133 43 F CB 1.101 40.093 39.000 -0.013 0.000 1.360 43 F HN -0.164 nan 8.300 nan 0.000 0.489 44 D N 1.786 122.195 120.400 0.015 0.000 2.133 44 D HA -0.223 4.400 4.640 -0.028 0.000 0.195 44 D C 2.021 178.314 176.300 -0.012 0.000 0.997 44 D CA 1.555 55.556 54.000 0.001 0.000 0.840 44 D CB 0.071 40.860 40.800 -0.019 0.000 0.947 44 D HN 0.568 nan 8.370 nan 0.000 0.452 45 K N -0.527 119.799 120.400 -0.122 0.000 2.525 45 K HA -0.020 4.283 4.320 -0.028 0.000 0.192 45 K C 0.813 177.288 176.600 -0.209 0.000 1.029 45 K CA 0.621 56.785 56.287 -0.206 0.000 1.029 45 K CB -0.007 32.267 32.500 -0.375 0.000 0.814 45 K HN 0.048 nan 8.250 nan 0.000 0.503 46 F N 1.219 121.182 119.950 0.021 0.000 2.728 46 F HA 0.358 4.867 4.527 -0.030 0.000 0.314 46 F C 1.347 176.947 175.800 -0.333 0.000 1.094 46 F CA -0.890 56.969 58.000 -0.235 0.000 1.217 46 F CB 0.406 39.168 39.000 -0.397 0.000 1.056 46 F HN -0.145 nan 8.300 nan 0.000 0.577 47 K N 0.320 120.719 120.400 -0.001 0.000 2.113 47 K HA -0.258 4.045 4.320 -0.028 0.000 0.208 47 K C 1.770 178.349 176.600 -0.035 0.000 1.047 47 K CA 2.241 58.513 56.287 -0.025 0.000 0.928 47 K CB -0.522 31.997 32.500 0.031 0.000 0.716 47 K HN 0.542 nan 8.250 nan 0.000 0.446 48 H N -0.410 118.673 119.070 0.021 0.000 2.521 48 H HA 0.024 4.564 4.556 -0.027 0.000 0.286 48 H C 0.410 175.751 175.328 0.020 0.000 1.034 48 H CA 0.334 56.395 56.048 0.020 0.000 1.278 48 H CB -0.372 29.406 29.762 0.027 0.000 1.386 48 H HN 0.012 nan 8.280 nan 0.000 0.567 49 L N 2.076 122.983 121.223 -0.527 0.000 2.451 49 L HA 0.061 4.385 4.340 -0.028 0.000 0.272 49 L C 0.689 177.470 176.870 -0.149 0.000 1.258 49 L CA -0.134 54.508 54.840 -0.331 0.000 1.132 49 L CB 0.290 42.137 42.059 -0.355 0.000 1.361 49 L HN 0.283 nan 8.230 nan 0.000 0.438 50 K N 0.649 121.010 120.400 -0.065 0.000 2.418 50 K HA 0.073 4.376 4.320 -0.028 0.000 0.195 50 K C 0.858 177.439 176.600 -0.031 0.000 1.035 50 K CA 0.310 56.575 56.287 -0.037 0.000 1.003 50 K CB 0.218 32.715 32.500 -0.005 0.000 0.793 50 K HN 0.610 nan 8.250 nan 0.000 0.494 51 T N -3.563 110.973 114.554 -0.031 0.000 2.906 51 T HA 0.267 4.600 4.350 -0.028 0.000 0.295 51 T C 0.918 175.600 174.700 -0.030 0.000 1.075 51 T CA -0.856 61.229 62.100 -0.025 0.000 1.005 51 T CB 2.528 71.388 68.868 -0.013 0.000 1.136 51 T HN 0.005 nan 8.240 nan 0.000 0.498 52 E N 0.612 120.796 120.200 -0.027 0.000 2.153 52 E HA -0.102 4.232 4.350 -0.028 0.000 0.194 52 E C 2.194 178.777 176.600 -0.028 0.000 0.988 52 E CA 1.233 57.616 56.400 -0.029 0.000 0.811 52 E CB -0.431 29.251 29.700 -0.030 0.000 0.746 52 E HN 0.776 nan 8.360 nan 0.000 0.466 53 A N 1.137 123.944 122.820 -0.021 0.000 1.902 53 A HA -0.242 4.061 4.320 -0.028 0.000 0.217 53 A C 1.918 179.496 177.584 -0.009 0.000 1.181 53 A CA 1.735 53.763 52.037 -0.015 0.000 0.623 53 A CB -0.513 18.482 19.000 -0.009 0.000 0.818 53 A HN 0.322 nan 8.150 nan 0.000 0.443 54 E N -0.649 119.548 120.200 -0.005 0.000 2.077 54 E HA -0.186 4.147 4.350 -0.028 0.000 0.193 54 E C 2.117 178.711 176.600 -0.010 0.000 0.989 54 E CA 1.479 57.884 56.400 0.009 0.000 0.800 54 E CB -0.285 29.426 29.700 0.018 0.000 0.746 54 E HN 0.672 nan 8.360 nan 0.000 0.452 55 M N 0.436 120.011 119.600 -0.043 0.000 2.080 55 M HA -0.194 4.269 4.480 -0.028 0.000 0.260 55 M C 2.341 178.604 176.300 -0.061 0.000 1.068 55 M CA 1.375 56.633 55.300 -0.071 0.000 1.109 55 M CB -0.185 32.379 32.600 -0.060 0.000 1.342 55 M HN -0.132 nan 8.290 nan 0.000 0.405 56 K N 0.581 120.953 120.400 -0.045 0.000 2.097 56 K HA -0.058 4.245 4.320 -0.028 0.000 0.206 56 K C 1.707 178.292 176.600 -0.024 0.000 1.049 56 K CA 1.548 57.810 56.287 -0.042 0.000 0.933 56 K CB -0.226 32.252 32.500 -0.036 0.000 0.717 56 K HN 0.325 nan 8.250 nan 0.000 0.442 57 A N -0.431 122.385 122.820 -0.007 0.000 2.208 57 A HA 0.068 4.371 4.320 -0.028 0.000 0.209 57 A C 0.832 178.435 177.584 0.032 0.000 1.161 57 A CA 0.297 52.341 52.037 0.012 0.000 0.782 57 A CB -0.113 18.899 19.000 0.020 0.000 0.816 57 A HN 0.193 nan 8.150 nan 0.000 0.477 58 S N 0.636 116.355 115.700 0.032 0.000 2.422 58 S HA 0.181 4.634 4.470 -0.028 0.000 0.283 58 S C 0.848 175.489 174.600 0.067 0.000 1.163 58 S CA -0.496 57.748 58.200 0.074 0.000 1.054 58 S CB 0.157 63.403 63.200 0.076 0.000 0.967 58 S HN 0.402 nan 8.310 nan 0.000 0.499 59 E N 3.732 123.983 120.200 0.084 0.000 2.204 59 E HA -0.112 4.221 4.350 -0.028 0.000 0.194 59 E C 1.246 177.919 176.600 0.122 0.000 0.989 59 E CA 0.904 57.352 56.400 0.079 0.000 0.824 59 E CB -0.167 29.573 29.700 0.066 0.000 0.756 59 E HN 0.814 nan 8.360 nan 0.000 0.477 60 D N 0.545 121.055 120.400 0.184 0.000 2.144 60 D HA -0.092 4.532 4.640 -0.028 0.000 0.200 60 D C 2.070 178.608 176.300 0.396 0.000 0.978 60 D CA 0.357 54.525 54.000 0.280 0.000 0.833 60 D CB -0.008 40.980 40.800 0.314 0.000 0.961 60 D HN 0.091 nan 8.370 nan 0.000 0.470 61 L N 0.242 121.618 121.223 0.254 0.000 2.046 61 L HA -0.172 4.151 4.340 -0.028 0.000 0.208 61 L C 2.248 179.118 176.870 -0.000 0.000 1.077 61 L CA 1.463 56.225 54.840 -0.129 0.000 0.747 61 L CB -0.224 41.581 42.059 -0.423 0.000 0.896 61 L HN -0.046 nan 8.230 nan 0.000 0.432 62 K N -0.064 120.353 120.400 0.029 0.000 2.057 62 K HA -0.267 4.036 4.320 -0.028 0.000 0.207 62 K C 2.281 178.926 176.600 0.075 0.000 1.049 62 K CA 1.698 58.001 56.287 0.026 0.000 0.931 62 K CB -0.076 32.436 32.500 0.019 0.000 0.714 62 K HN 0.211 nan 8.250 nan 0.000 0.440 63 K N -0.420 120.058 120.400 0.128 0.000 2.063 63 K HA -0.250 4.053 4.320 -0.028 0.000 0.208 63 K C 2.121 178.833 176.600 0.188 0.000 1.048 63 K CA 1.952 58.327 56.287 0.146 0.000 0.928 63 K CB -0.215 32.384 32.500 0.165 0.000 0.713 63 K HN 0.245 nan 8.250 nan 0.000 0.442 64 H N -0.478 118.709 119.070 0.196 0.000 2.389 64 H HA 0.004 4.542 4.556 -0.030 0.000 0.299 64 H C 1.798 177.216 175.328 0.150 0.000 1.081 64 H CA 1.874 58.062 56.048 0.232 0.000 1.345 64 H CB -0.419 29.596 29.762 0.421 0.000 1.393 64 H HN 0.382 nan 8.280 nan 0.000 0.520 65 G N -1.182 107.654 108.800 0.060 0.000 2.440 65 G HA2 -0.274 3.669 3.960 -0.028 0.000 0.218 65 G HA3 -0.274 3.669 3.960 -0.028 0.000 0.218 65 G C 1.761 176.648 174.900 -0.023 0.000 1.154 65 G CA 1.315 46.403 45.100 -0.021 0.000 0.767 65 G HN 0.445 nan 8.290 nan 0.000 0.552 66 T N 0.787 115.343 114.554 0.004 0.000 2.708 66 T HA -0.109 4.225 4.350 -0.028 0.000 0.266 66 T C 2.552 177.256 174.700 0.008 0.000 1.037 66 T CA 1.225 63.333 62.100 0.015 0.000 1.146 66 T CB -0.291 68.596 68.868 0.032 0.000 0.865 66 T HN 0.061 nan 8.240 nan 0.000 0.435 67 V N 1.232 121.132 119.914 -0.022 0.000 2.287 67 V HA -0.161 3.942 4.120 -0.028 0.000 0.248 67 V C 2.663 178.726 176.094 -0.052 0.000 1.053 67 V CA 1.403 63.685 62.300 -0.031 0.000 1.027 67 V CB -0.715 31.086 31.823 -0.037 0.000 0.646 67 V HN 0.310 nan 8.190 nan 0.000 0.447 68 V N -0.337 119.494 119.914 -0.139 0.000 2.261 68 V HA -0.247 3.856 4.120 -0.028 0.000 0.246 68 V C 2.258 178.367 176.094 0.025 0.000 1.047 68 V CA 2.038 64.303 62.300 -0.058 0.000 1.015 68 V CB -0.495 31.290 31.823 -0.063 0.000 0.642 68 V HN 0.435 nan 8.190 nan 0.000 0.446 69 L N -0.547 120.713 121.223 0.062 0.000 2.156 69 L HA -0.112 4.211 4.340 -0.028 0.000 0.208 69 L C 2.588 179.613 176.870 0.258 0.000 1.095 69 L CA 1.499 56.456 54.840 0.196 0.000 0.770 69 L CB -0.922 41.233 42.059 0.159 0.000 0.914 69 L HN 0.382 nan 8.230 nan 0.000 0.439 70 T N 0.217 114.857 114.554 0.143 0.000 2.746 70 T HA -0.174 4.160 4.350 -0.028 0.000 0.267 70 T C 2.035 176.778 174.700 0.073 0.000 1.039 70 T CA 1.429 63.606 62.100 0.129 0.000 1.142 70 T CB -0.137 68.779 68.868 0.080 0.000 0.866 70 T HN 0.448 nan 8.240 nan 0.000 0.444 71 A N 1.239 124.084 122.820 0.040 0.000 1.873 71 A HA 0.018 4.321 4.320 -0.028 0.000 0.215 71 A C 2.235 179.776 177.584 -0.073 0.000 1.186 71 A CA 1.210 53.253 52.037 0.009 0.000 0.616 71 A CB -0.820 18.204 19.000 0.040 0.000 0.823 71 A HN 0.398 nan 8.150 nan 0.000 0.442 72 L N 0.310 121.458 121.223 -0.125 0.000 2.046 72 L HA -0.041 4.282 4.340 -0.028 0.000 0.208 72 L C 2.375 178.921 176.870 -0.540 0.000 1.077 72 L CA 2.351 56.978 54.840 -0.355 0.000 0.747 72 L CB -1.142 40.696 42.059 -0.368 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.100 107.413 108.800 -0.479 0.000 2.440 73 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.218 73 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.218 73 G C 1.530 176.179 174.900 -0.419 0.000 1.154 73 G CA 0.616 45.258 45.100 -0.764 0.000 0.767 73 G HN 0.604 nan 8.290 nan 0.000 0.552 74 G N 0.969 109.657 108.800 -0.187 0.000 2.418 74 G HA2 -0.172 3.772 3.960 -0.028 0.000 0.217 74 G HA3 -0.172 3.772 3.960 -0.028 0.000 0.217 74 G C 1.775 176.596 174.900 -0.133 0.000 1.158 74 G CA 0.851 45.883 45.100 -0.114 0.000 0.771 74 G HN 0.452 nan 8.290 nan 0.000 0.545 75 I N 0.307 120.785 120.570 -0.153 0.000 2.202 75 I HA -0.095 4.059 4.170 -0.028 0.000 0.242 75 I C 2.692 178.747 176.117 -0.103 0.000 1.091 75 I CA 0.600 61.846 61.300 -0.090 0.000 1.368 75 I CB -0.191 37.755 38.000 -0.088 0.000 1.058 75 I HN 0.117 nan 8.210 nan 0.000 0.410 76 L N 0.469 121.539 121.223 -0.257 0.000 2.083 76 L HA -0.218 4.105 4.340 -0.028 0.000 0.209 76 L C 2.349 179.073 176.870 -0.243 0.000 1.083 76 L CA 1.491 56.203 54.840 -0.214 0.000 0.752 76 L CB -0.587 41.213 42.059 -0.430 0.000 0.899 76 L HN 0.184 nan 8.230 nan 0.000 0.433 77 K N -0.237 120.009 120.400 -0.258 0.000 2.362 77 K HA -0.106 4.198 4.320 -0.028 0.000 0.200 77 K C 1.672 178.135 176.600 -0.228 0.000 1.046 77 K CA 0.600 56.765 56.287 -0.204 0.000 0.952 77 K CB 0.078 32.494 32.500 -0.139 0.000 0.753 77 K HN 0.095 nan 8.250 nan 0.000 0.466 78 K N 0.869 121.136 120.400 -0.221 0.000 2.487 78 K HA 0.037 4.341 4.320 -0.028 0.000 0.192 78 K C -0.156 176.210 176.600 -0.390 0.000 1.027 78 K CA 0.272 56.438 56.287 -0.202 0.000 1.054 78 K CB 0.235 32.699 32.500 -0.060 0.000 0.824 78 K HN 0.083 nan 8.250 nan 0.000 0.510 79 K N 0.228 120.161 120.400 -0.779 0.000 3.278 79 K HA -0.258 4.045 4.320 -0.028 0.000 0.270 79 K C 0.710 176.652 176.600 -1.096 0.000 0.955 79 K CA 0.316 55.522 56.287 -1.802 0.000 0.723 79 K CB -1.960 29.578 32.500 -1.604 0.000 1.382 79 K HN 0.513 nan 8.250 nan 0.000 0.461 80 G N -0.261 108.176 108.800 -0.605 0.000 2.304 80 G HA2 -0.352 3.592 3.960 -0.028 0.000 0.252 80 G HA3 -0.352 3.592 3.960 -0.028 0.000 0.252 80 G C 0.044 174.473 174.900 -0.785 0.000 1.014 80 G CA 0.616 45.353 45.100 -0.605 0.000 0.619 80 G HN 0.645 nan 8.290 nan 0.000 0.525 81 H N 1.249 120.088 119.070 -0.384 0.000 2.966 81 H HA 0.424 4.965 4.556 -0.024 0.000 0.217 81 H C 1.424 176.675 175.328 -0.129 0.000 1.906 81 H CA 0.654 56.564 56.048 -0.230 0.000 1.351 81 H CB -0.592 29.069 29.762 -0.167 0.000 1.722 81 H HN 0.812 nan 8.280 nan 0.000 0.562 82 H N -1.375 117.698 119.070 0.005 0.000 2.581 82 H HA 0.192 4.730 4.556 -0.030 0.000 0.275 82 H C 1.190 176.526 175.328 0.014 0.000 1.126 82 H CA -0.182 55.867 56.048 0.002 0.000 1.097 82 H CB 0.670 30.432 29.762 0.000 0.000 1.626 82 H HN 0.325 nan 8.280 nan 0.000 0.565 83 E N 2.197 122.539 120.200 0.238 0.000 2.058 83 E HA -0.165 4.169 4.350 -0.028 0.000 0.194 83 E C 2.203 178.857 176.600 0.090 0.000 0.997 83 E CA 1.461 57.956 56.400 0.159 0.000 0.801 83 E CB 0.010 29.769 29.700 0.098 0.000 0.746 83 E HN 0.626 nan 8.360 nan 0.000 0.450 84 A N 0.760 123.624 122.820 0.074 0.000 1.933 84 A HA -0.201 4.102 4.320 -0.028 0.000 0.218 84 A C 1.957 179.567 177.584 0.043 0.000 1.175 84 A CA 1.835 53.901 52.037 0.048 0.000 0.628 84 A CB -0.350 18.672 19.000 0.037 0.000 0.814 84 A HN 0.178 nan 8.150 nan 0.000 0.444 85 E N -0.743 119.488 120.200 0.052 0.000 2.122 85 E HA 0.043 4.376 4.350 -0.028 0.000 0.190 85 E C 1.894 178.508 176.600 0.023 0.000 0.977 85 E CA 0.753 57.176 56.400 0.038 0.000 0.820 85 E CB -0.176 29.547 29.700 0.037 0.000 0.770 85 E HN 0.605 nan 8.360 nan 0.000 0.462 86 L N 0.501 121.724 121.223 -0.001 0.000 2.168 86 L HA 0.013 4.336 4.340 -0.028 0.000 0.203 86 L C 2.232 179.077 176.870 -0.042 0.000 1.078 86 L CA 1.017 55.816 54.840 -0.068 0.000 0.780 86 L CB -0.061 41.861 42.059 -0.229 0.000 0.939 86 L HN -0.021 nan 8.230 nan 0.000 0.451 87 K N 0.341 120.737 120.400 -0.006 0.000 2.020 87 K HA -0.181 4.122 4.320 -0.028 0.000 0.212 87 K C -0.637 175.975 176.600 0.020 0.000 1.050 87 K CA 2.089 58.380 56.287 0.006 0.000 0.929 87 K CB -1.118 31.394 32.500 0.020 0.000 0.714 87 K HN 0.290 nan 8.250 nan 0.000 0.443 88 P HA -0.170 nan 4.420 nan 0.000 0.217 88 P C 1.610 178.957 177.300 0.079 0.000 1.150 88 P CA 1.297 64.422 63.100 0.043 0.000 0.832 88 P CB -0.065 31.662 31.700 0.044 0.000 0.787 89 L N -0.640 120.636 121.223 0.088 0.000 2.056 89 L HA -0.128 4.196 4.340 -0.028 0.000 0.207 89 L C 2.751 179.723 176.870 0.169 0.000 1.078 89 L CA 1.531 56.464 54.840 0.155 0.000 0.749 89 L CB -1.070 41.038 42.059 0.081 0.000 0.901 89 L HN -0.047 nan 8.230 nan 0.000 0.433 90 A N -0.506 122.347 122.820 0.054 0.000 1.908 90 A HA -0.261 4.042 4.320 -0.028 0.000 0.218 90 A C 2.178 179.871 177.584 0.182 0.000 1.181 90 A CA 1.609 53.705 52.037 0.099 0.000 0.627 90 A CB -0.462 18.543 19.000 0.007 0.000 0.818 90 A HN 0.485 nan 8.150 nan 0.000 0.445 91 Q N -0.093 119.755 119.800 0.081 0.000 2.079 91 Q HA -0.139 4.185 4.340 -0.028 0.000 0.200 91 Q C 2.524 178.486 176.000 -0.063 0.000 0.974 91 Q CA 1.822 57.625 55.803 -0.001 0.000 0.840 91 Q CB -0.292 28.439 28.738 -0.013 0.000 0.898 91 Q HN 0.864 nan 8.270 nan 0.000 0.430 92 S N 0.035 115.732 115.700 -0.004 0.000 2.368 92 S HA -0.197 4.256 4.470 -0.028 0.000 0.225 92 S C 1.570 176.026 174.600 -0.240 0.000 1.030 92 S CA 1.339 59.457 58.200 -0.138 0.000 0.999 92 S CB -0.434 62.740 63.200 -0.043 0.000 0.844 92 S HN 0.411 nan 8.310 nan 0.000 0.459 93 H N 1.662 120.724 119.070 -0.014 0.000 2.428 93 H HA 0.392 4.931 4.556 -0.029 0.000 0.296 93 H C 2.434 177.599 175.328 -0.271 0.000 1.062 93 H CA 1.174 57.259 56.048 0.061 0.000 1.350 93 H CB -0.503 29.396 29.762 0.228 0.000 1.403 93 H HN 0.588 nan 8.280 nan 0.000 0.533 94 A N -0.322 122.232 122.820 -0.444 0.000 1.855 94 A HA -0.106 4.197 4.320 -0.028 0.000 0.213 94 A C 2.286 179.195 177.584 -1.125 0.000 1.195 94 A CA 1.888 53.080 52.037 -1.409 0.000 0.610 94 A CB -0.634 17.634 19.000 -1.220 0.000 0.837 94 A HN 0.401 nan 8.150 nan 0.000 0.444 95 T N -1.010 113.191 114.554 -0.589 0.000 2.939 95 T HA 0.023 4.357 4.350 -0.028 0.000 0.254 95 T C 1.977 176.473 174.700 -0.339 0.000 1.041 95 T CA 1.445 63.307 62.100 -0.397 0.000 1.142 95 T CB 0.031 68.746 68.868 -0.255 0.000 0.874 95 T HN 0.505 nan 8.240 nan 0.000 0.452 96 K N -0.141 120.012 120.400 -0.412 0.000 2.121 96 K HA 0.017 4.320 4.320 -0.028 0.000 0.203 96 K C 2.093 178.458 176.600 -0.393 0.000 1.041 96 K CA 0.485 56.511 56.287 -0.435 0.000 0.969 96 K CB 0.143 32.279 32.500 -0.607 0.000 0.799 96 K HN 0.265 nan 8.250 nan 0.000 0.456 97 H N 1.248 120.162 119.070 -0.260 0.000 2.525 97 H HA 0.139 4.676 4.556 -0.032 0.000 0.275 97 H C -0.067 175.159 175.328 -0.169 0.000 0.984 97 H CA 0.585 56.484 56.048 -0.249 0.000 1.264 97 H CB 0.427 29.969 29.762 -0.367 0.000 1.432 97 H HN 0.109 nan 8.280 nan 0.000 0.549 98 K N 0.589 120.899 120.400 -0.150 0.000 3.244 98 K HA -0.132 4.171 4.320 -0.028 0.000 0.270 98 K C -0.643 176.065 176.600 0.180 0.000 1.016 98 K CA 0.265 56.524 56.287 -0.047 0.000 0.754 98 K CB -1.899 30.647 32.500 0.077 0.000 1.326 98 K HN 0.224 nan 8.250 nan 0.000 0.465 99 I N 1.597 122.258 120.570 0.151 0.000 2.297 99 I HA 0.199 4.353 4.170 -0.028 0.000 0.291 99 I C -1.818 174.510 176.117 0.352 0.000 1.033 99 I CA -2.807 58.644 61.300 0.251 0.000 1.253 99 I CB 0.417 38.648 38.000 0.384 0.000 1.396 99 I HN -0.097 nan 8.210 nan 0.000 0.476 100 P HA 0.113 nan 4.420 nan 0.000 0.269 100 P C 1.231 178.560 177.300 0.049 0.000 1.215 100 P CA -0.229 62.826 63.100 -0.075 0.000 0.780 100 P CB 1.176 32.582 31.700 -0.489 0.000 0.898 101 I N 2.347 123.006 120.570 0.149 0.000 2.335 101 I HA -0.262 3.891 4.170 -0.028 0.000 0.251 101 I C 2.073 178.124 176.117 -0.110 0.000 1.129 101 I CA 1.824 63.130 61.300 0.011 0.000 1.402 101 I CB -0.378 37.597 38.000 -0.042 0.000 1.069 101 I HN 0.256 nan 8.210 nan 0.000 0.424 102 K N -0.174 120.111 120.400 -0.191 0.000 2.113 102 K HA -0.240 4.064 4.320 -0.028 0.000 0.208 102 K C 1.932 178.169 176.600 -0.606 0.000 1.047 102 K CA 1.820 57.874 56.287 -0.387 0.000 0.928 102 K CB -0.393 31.889 32.500 -0.364 0.000 0.716 102 K HN 0.356 nan 8.250 nan 0.000 0.446 103 Y N 0.378 120.408 120.300 -0.451 0.000 2.352 103 Y HA -0.043 4.496 4.550 -0.018 0.000 0.292 103 Y C 1.831 177.694 175.900 -0.061 0.000 1.136 103 Y CA 0.579 58.532 58.100 -0.245 0.000 1.227 103 Y CB -0.502 38.024 38.460 0.109 0.000 0.991 103 Y HN 0.019 nan 8.280 nan 0.000 0.545 104 L N -0.325 120.958 121.223 0.101 0.000 2.156 104 L HA -0.153 4.171 4.340 -0.028 0.000 0.208 104 L C 2.450 179.367 176.870 0.078 0.000 1.095 104 L CA 1.290 56.193 54.840 0.105 0.000 0.770 104 L CB -0.425 41.642 42.059 0.012 0.000 0.914 104 L HN 0.172 nan 8.230 nan 0.000 0.439 105 E N 0.474 120.654 120.200 -0.033 0.000 2.051 105 E HA -0.230 4.104 4.350 -0.028 0.000 0.192 105 E C 2.222 178.898 176.600 0.127 0.000 0.991 105 E CA 1.436 57.838 56.400 0.003 0.000 0.799 105 E CB -0.009 29.639 29.700 -0.087 0.000 0.748 105 E HN 0.310 nan 8.360 nan 0.000 0.449 106 F N 1.015 120.975 119.950 0.017 0.000 2.126 106 F HA -0.170 4.358 4.527 0.002 0.000 0.299 106 F C 2.427 178.244 175.800 0.029 0.000 1.096 106 F CA 0.808 58.757 58.000 -0.085 0.000 1.255 106 F CB -0.819 37.947 39.000 -0.390 0.000 0.997 106 F HN 0.133 nan 8.300 nan 0.000 0.479 107 I N -1.019 119.707 120.570 0.260 0.000 2.439 107 I HA -0.231 3.922 4.170 -0.028 0.000 0.251 107 I C 2.230 178.450 176.117 0.171 0.000 1.139 107 I CA 0.766 62.184 61.300 0.198 0.000 1.438 107 I CB -0.196 37.923 38.000 0.198 0.000 1.085 107 I HN 0.001 nan 8.210 nan 0.000 0.427 108 S N 0.783 116.590 115.700 0.178 0.000 2.356 108 S HA -0.206 4.247 4.470 -0.028 0.000 0.223 108 S C 1.516 176.218 174.600 0.169 0.000 1.032 108 S CA 1.650 59.946 58.200 0.161 0.000 1.005 108 S CB -0.351 62.946 63.200 0.162 0.000 0.867 108 S HN 0.504 nan 8.310 nan 0.000 0.449 109 D N 1.690 122.205 120.400 0.190 0.000 2.144 109 D HA -0.002 4.621 4.640 -0.028 0.000 0.199 109 D C 2.113 178.537 176.300 0.207 0.000 0.984 109 D CA 1.185 55.307 54.000 0.203 0.000 0.834 109 D CB -0.488 40.444 40.800 0.219 0.000 0.955 109 D HN 0.386 nan 8.370 nan 0.000 0.465 110 A N 0.629 123.558 122.820 0.181 0.000 1.902 110 A HA -0.137 4.166 4.320 -0.028 0.000 0.217 110 A C 2.364 180.044 177.584 0.159 0.000 1.181 110 A CA 0.851 52.980 52.037 0.152 0.000 0.623 110 A CB -0.698 18.360 19.000 0.096 0.000 0.818 110 A HN 0.193 nan 8.150 nan 0.000 0.443 111 I N -0.011 120.641 120.570 0.137 0.000 2.163 111 I HA -0.253 3.901 4.170 -0.028 0.000 0.243 111 I C 2.181 178.367 176.117 0.115 0.000 1.085 111 I CA 0.969 62.337 61.300 0.112 0.000 1.347 111 I CB -0.269 37.796 38.000 0.108 0.000 1.044 111 I HN 0.251 nan 8.210 nan 0.000 0.408 112 I N 0.233 120.913 120.570 0.184 0.000 2.226 112 I HA -0.326 3.828 4.170 -0.028 0.000 0.245 112 I C 2.594 178.892 176.117 0.302 0.000 1.100 112 I CA 1.903 63.361 61.300 0.264 0.000 1.374 112 I CB -1.615 36.579 38.000 0.323 0.000 1.057 112 I HN 0.353 nan 8.210 nan 0.000 0.413 113 H N 0.818 120.009 119.070 0.202 0.000 2.321 113 H HA -0.103 4.436 4.556 -0.028 0.000 0.300 113 H C 2.207 177.612 175.328 0.128 0.000 1.087 113 H CA 1.951 58.111 56.048 0.188 0.000 1.319 113 H CB 0.012 29.843 29.762 0.115 0.000 1.379 113 H HN 0.021 nan 8.280 nan 0.000 0.501 114 V N 0.575 120.566 119.914 0.129 0.000 2.407 114 V HA -0.235 3.869 4.120 -0.028 0.000 0.248 114 V C 2.614 178.675 176.094 -0.054 0.000 1.055 114 V CA 1.705 64.014 62.300 0.016 0.000 1.049 114 V CB -0.577 31.264 31.823 0.030 0.000 0.662 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -0.972 120.196 121.223 -0.092 0.000 2.042 115 L HA -0.199 4.125 4.340 -0.028 0.000 0.210 115 L C 2.669 179.446 176.870 -0.156 0.000 1.076 115 L CA 1.589 56.268 54.840 -0.269 0.000 0.749 115 L CB -0.839 40.621 42.059 -0.998 0.000 0.893 115 L HN 0.411 nan 8.230 nan 0.000 0.432 116 H N -1.458 117.636 119.070 0.039 0.000 2.389 116 H HA -0.120 4.418 4.556 -0.029 0.000 0.299 116 H C 2.594 177.886 175.328 -0.061 0.000 1.081 116 H CA 1.665 57.775 56.048 0.103 0.000 1.345 116 H CB 0.004 29.814 29.762 0.080 0.000 1.393 116 H HN 0.257 nan 8.280 nan 0.000 0.520 117 S N 0.343 115.996 115.700 -0.079 0.000 2.383 117 S HA -0.083 4.371 4.470 -0.028 0.000 0.227 117 S C 1.868 176.369 174.600 -0.165 0.000 1.026 117 S CA 1.047 59.159 58.200 -0.147 0.000 0.981 117 S CB 0.142 63.223 63.200 -0.197 0.000 0.818 117 S HN 0.356 nan 8.310 nan 0.000 0.472 118 K N -0.582 119.666 120.400 -0.254 0.000 2.356 118 K HA 0.119 4.423 4.320 -0.028 0.000 0.195 118 K C 0.063 176.237 176.600 -0.712 0.000 1.037 118 K CA 0.444 56.420 56.287 -0.519 0.000 1.014 118 K CB 0.171 32.235 32.500 -0.727 0.000 0.815 118 K HN 0.477 nan 8.250 nan 0.000 0.507 119 H N 0.570 119.610 119.070 -0.049 0.000 2.624 119 H HA 0.191 4.730 4.556 -0.028 0.000 0.233 119 H C -2.647 172.720 175.328 0.065 0.000 1.376 119 H CA -1.927 54.118 56.048 -0.005 0.000 1.137 119 H CB 0.402 30.144 29.762 -0.034 0.000 1.867 119 H HN 0.054 nan 8.280 nan 0.000 0.547 120 P HA 0.067 nan 4.420 nan 0.000 0.271 120 P C 1.206 178.581 177.300 0.125 0.000 1.220 120 P CA 0.970 64.147 63.100 0.129 0.000 0.768 120 P CB 1.241 32.971 31.700 0.050 0.000 0.848 121 G N 3.055 111.945 108.800 0.150 0.000 2.184 121 G HA2 -0.274 3.670 3.960 -0.028 0.000 0.264 121 G HA3 -0.274 3.670 3.960 -0.028 0.000 0.264 121 G C 0.532 175.503 174.900 0.117 0.000 0.975 121 G CA 0.604 45.770 45.100 0.109 0.000 0.642 121 G HN 0.586 nan 8.290 nan 0.000 0.536 122 D N -1.314 119.184 120.400 0.164 0.000 2.501 122 D HA 0.367 4.990 4.640 -0.028 0.000 0.224 122 D C -0.181 176.246 176.300 0.212 0.000 1.202 122 D CA -0.519 53.573 54.000 0.154 0.000 0.829 122 D CB -0.019 40.870 40.800 0.148 0.000 1.023 122 D HN 0.172 nan 8.370 nan 0.000 0.499 123 F N 0.672 120.635 119.950 0.022 0.000 2.809 123 F HA 0.611 5.120 4.527 -0.031 0.000 0.369 123 F C 0.308 176.113 175.800 0.008 0.000 1.225 123 F CA -1.013 56.952 58.000 -0.059 0.000 1.201 123 F CB 0.459 39.336 39.000 -0.204 0.000 1.527 123 F HN -0.105 nan 8.300 nan 0.000 0.565 124 G N 1.694 110.439 108.800 -0.093 0.000 2.588 124 G HA2 0.412 4.356 3.960 -0.028 0.000 0.278 124 G HA3 0.412 4.356 3.960 -0.028 0.000 0.278 124 G C 0.864 175.628 174.900 -0.226 0.000 1.307 124 G CA -0.118 44.917 45.100 -0.108 0.000 1.016 124 G HN 0.775 nan 8.290 nan 0.000 0.503 125 A N -0.139 122.604 122.820 -0.128 0.000 1.902 125 A HA -0.096 4.207 4.320 -0.028 0.000 0.217 125 A C 2.059 179.559 177.584 -0.141 0.000 1.181 125 A CA 2.419 54.380 52.037 -0.127 0.000 0.623 125 A CB -0.651 18.307 19.000 -0.071 0.000 0.818 125 A HN 0.688 nan 8.150 nan 0.000 0.443 126 D N 0.600 120.935 120.400 -0.108 0.000 2.097 126 D HA -0.055 4.569 4.640 -0.028 0.000 0.195 126 D C 1.874 178.109 176.300 -0.108 0.000 0.989 126 D CA 1.683 55.630 54.000 -0.087 0.000 0.827 126 D CB -0.973 39.796 40.800 -0.052 0.000 0.966 126 D HN 0.391 nan 8.370 nan 0.000 0.456 127 A N 0.394 123.134 122.820 -0.133 0.000 1.908 127 A HA -0.275 4.028 4.320 -0.028 0.000 0.218 127 A C 2.304 179.760 177.584 -0.214 0.000 1.181 127 A CA 2.167 54.147 52.037 -0.095 0.000 0.627 127 A CB -1.024 17.977 19.000 0.002 0.000 0.818 127 A HN 0.396 nan 8.150 nan 0.000 0.445 128 Q N -0.635 118.799 119.800 -0.610 0.000 2.084 128 Q HA -0.097 4.226 4.340 -0.028 0.000 0.202 128 Q C 2.047 177.959 176.000 -0.147 0.000 0.978 128 Q CA 1.665 57.139 55.803 -0.547 0.000 0.844 128 Q CB -0.559 27.836 28.738 -0.571 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.426 129 G N 0.367 109.088 108.800 -0.133 0.000 2.440 129 G HA2 -0.273 3.670 3.960 -0.028 0.000 0.218 129 G HA3 -0.273 3.670 3.960 -0.028 0.000 0.218 129 G C 1.444 176.300 174.900 -0.072 0.000 1.154 129 G CA 0.961 46.015 45.100 -0.078 0.000 0.767 129 G HN 0.509 nan 8.290 nan 0.000 0.552 130 A N 0.154 122.927 122.820 -0.078 0.000 1.873 130 A HA 0.066 4.369 4.320 -0.028 0.000 0.215 130 A C 2.327 179.864 177.584 -0.078 0.000 1.186 130 A CA 2.209 54.183 52.037 -0.105 0.000 0.616 130 A CB -0.383 18.565 19.000 -0.086 0.000 0.823 130 A HN 0.371 nan 8.150 nan 0.000 0.442 131 M N 0.141 119.760 119.600 0.031 0.000 2.159 131 M HA -0.091 4.372 4.480 -0.028 0.000 0.263 131 M C 1.943 178.283 176.300 0.066 0.000 1.063 131 M CA 2.350 57.708 55.300 0.096 0.000 1.110 131 M CB -1.032 31.729 32.600 0.269 0.000 1.374 131 M HN 0.368 nan 8.290 nan 0.000 0.411 132 T N 0.336 114.925 114.554 0.058 0.000 2.746 132 T HA -0.145 4.188 4.350 -0.028 0.000 0.267 132 T C 1.840 176.546 174.700 0.010 0.000 1.039 132 T CA 1.603 63.734 62.100 0.053 0.000 1.142 132 T CB -0.164 68.732 68.868 0.046 0.000 0.866 132 T HN 0.432 nan 8.240 nan 0.000 0.444 133 K N 0.909 121.280 120.400 -0.048 0.000 2.057 133 K HA -0.008 4.296 4.320 -0.028 0.000 0.207 133 K C 2.637 179.177 176.600 -0.098 0.000 1.049 133 K CA 1.223 57.456 56.287 -0.091 0.000 0.931 133 K CB -0.270 32.129 32.500 -0.169 0.000 0.714 133 K HN 0.284 nan 8.250 nan 0.000 0.440 134 A N 1.185 123.923 122.820 -0.137 0.000 1.898 134 A HA -0.111 4.192 4.320 -0.028 0.000 0.216 134 A C 2.068 179.698 177.584 0.077 0.000 1.181 134 A CA 1.188 53.173 52.037 -0.086 0.000 0.620 134 A CB -0.513 18.433 19.000 -0.090 0.000 0.819 134 A HN 0.160 nan 8.150 nan 0.000 0.442 135 L N -0.918 120.346 121.223 0.068 0.000 2.156 135 L HA -0.146 4.178 4.340 -0.028 0.000 0.208 135 L C 2.502 179.483 176.870 0.184 0.000 1.095 135 L CA 1.254 56.173 54.840 0.133 0.000 0.770 135 L CB -0.504 41.617 42.059 0.103 0.000 0.914 135 L HN 0.451 nan 8.230 nan 0.000 0.439 136 E N 0.096 120.359 120.200 0.104 0.000 2.077 136 E HA -0.252 4.081 4.350 -0.028 0.000 0.193 136 E C 2.098 178.747 176.600 0.082 0.000 0.989 136 E CA 1.031 57.476 56.400 0.075 0.000 0.800 136 E CB -0.102 29.619 29.700 0.035 0.000 0.746 136 E HN 0.235 nan 8.360 nan 0.000 0.452 137 L N 0.578 121.866 121.223 0.109 0.000 2.017 137 L HA -0.165 4.158 4.340 -0.028 0.000 0.208 137 L C 2.091 179.085 176.870 0.206 0.000 1.073 137 L CA 1.553 56.485 54.840 0.153 0.000 0.745 137 L CB -0.578 41.601 42.059 0.201 0.000 0.894 137 L HN 0.100 nan 8.230 nan 0.000 0.432 138 F N 0.500 120.489 119.950 0.065 0.000 2.065 138 F HA -0.284 4.246 4.527 0.005 0.000 0.298 138 F C 2.759 178.502 175.800 -0.095 0.000 1.112 138 F CA 2.266 60.234 58.000 -0.054 0.000 1.212 138 F CB -0.461 38.501 39.000 -0.063 0.000 0.975 138 F HN 0.049 nan 8.300 nan 0.000 0.476 139 R N 0.175 120.603 120.500 -0.120 0.000 2.091 139 R HA -0.235 4.088 4.340 -0.028 0.000 0.238 139 R C 2.185 178.336 176.300 -0.248 0.000 1.136 139 R CA 1.903 57.847 56.100 -0.260 0.000 0.959 139 R CB -0.633 29.633 30.300 -0.056 0.000 0.856 139 R HN 0.399 nan 8.270 nan 0.000 0.437 140 N N 0.173 118.802 118.700 -0.118 0.000 2.188 140 N HA -0.140 4.584 4.740 -0.028 0.000 0.184 140 N C 0.977 176.424 175.510 -0.105 0.000 1.018 140 N CA 1.709 54.707 53.050 -0.088 0.000 0.858 140 N CB -0.039 38.434 38.487 -0.024 0.000 0.989 140 N HN 0.194 nan 8.380 nan 0.000 0.426 141 D N -0.166 120.174 120.400 -0.101 0.000 2.149 141 D HA -0.021 4.602 4.640 -0.028 0.000 0.201 141 D C 1.918 178.101 176.300 -0.194 0.000 0.972 141 D CA 0.538 54.489 54.000 -0.082 0.000 0.835 141 D CB -0.113 40.715 40.800 0.046 0.000 0.966 141 D HN 0.378 nan 8.370 nan 0.000 0.476 142 I N 1.151 121.495 120.570 -0.378 0.000 2.179 142 I HA -0.268 3.886 4.170 -0.028 0.000 0.242 142 I C 2.425 178.269 176.117 -0.454 0.000 1.088 142 I CA 1.096 62.103 61.300 -0.488 0.000 1.357 142 I CB -0.214 37.329 38.000 -0.763 0.000 1.051 142 I HN -0.070 nan 8.210 nan 0.000 0.409 143 A N 0.693 123.282 122.820 -0.385 0.000 1.933 143 A HA -0.169 4.134 4.320 -0.028 0.000 0.218 143 A C 2.535 180.085 177.584 -0.056 0.000 1.175 143 A CA 1.813 53.711 52.037 -0.233 0.000 0.628 143 A CB -0.782 18.124 19.000 -0.157 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 A N -0.261 122.524 122.820 -0.059 0.000 1.902 144 A HA -0.149 4.155 4.320 -0.028 0.000 0.217 144 A C 2.095 179.700 177.584 0.035 0.000 1.181 144 A CA 1.758 53.793 52.037 -0.004 0.000 0.623 144 A CB -0.308 18.686 19.000 -0.010 0.000 0.818 144 A HN 0.372 nan 8.150 nan 0.000 0.443 145 K N -1.130 119.290 120.400 0.034 0.000 2.103 145 K HA -0.080 4.223 4.320 -0.028 0.000 0.204 145 K C 1.812 178.538 176.600 0.211 0.000 1.052 145 K CA 1.074 57.416 56.287 0.091 0.000 0.945 145 K CB -0.613 31.928 32.500 0.068 0.000 0.722 145 K HN 0.571 nan 8.250 nan 0.000 0.443 146 Y N 1.907 122.216 120.300 0.015 0.000 2.165 146 Y HA -0.192 4.336 4.550 -0.036 0.000 0.286 146 Y C 2.512 178.456 175.900 0.074 0.000 1.155 146 Y CA 1.021 59.172 58.100 0.085 0.000 1.164 146 Y CB -0.557 37.978 38.460 0.126 0.000 0.978 146 Y HN 0.088 nan 8.280 nan 0.000 0.513 147 K N 0.479 120.998 120.400 0.198 0.000 2.057 147 K HA -0.248 4.055 4.320 -0.028 0.000 0.207 147 K C 2.155 178.800 176.600 0.074 0.000 1.049 147 K CA 1.726 58.075 56.287 0.103 0.000 0.931 147 K CB -0.215 32.322 32.500 0.062 0.000 0.714 147 K HN 0.368 nan 8.250 nan 0.000 0.440 148 E N 0.526 120.769 120.200 0.071 0.000 2.070 148 E HA -0.216 4.117 4.350 -0.028 0.000 0.197 148 E C 1.780 178.405 176.600 0.042 0.000 1.004 148 E CA 1.509 57.938 56.400 0.047 0.000 0.805 148 E CB -0.069 29.657 29.700 0.043 0.000 0.744 148 E HN 0.370 nan 8.360 nan 0.000 0.451 149 L N -0.584 120.672 121.223 0.056 0.000 2.552 149 L HA 0.125 4.448 4.340 -0.028 0.000 0.227 149 L C 1.498 178.397 176.870 0.048 0.000 1.146 149 L CA 0.375 55.237 54.840 0.036 0.000 0.858 149 L CB -0.078 41.986 42.059 0.009 0.000 0.969 149 L HN 0.418 nan 8.230 nan 0.000 0.451 150 G N 0.562 109.396 108.800 0.057 0.000 2.198 150 G HA2 -0.355 3.589 3.960 -0.028 0.000 0.260 150 G HA3 -0.355 3.589 3.960 -0.028 0.000 0.260 150 G C 0.097 175.022 174.900 0.041 0.000 1.025 150 G CA -0.022 45.099 45.100 0.036 0.000 0.769 150 G HN 0.254 nan 8.290 nan 0.000 0.507 151 F N 0.946 120.829 119.950 -0.112 0.000 2.427 151 F HA 0.592 5.088 4.527 -0.052 0.000 0.352 151 F C 0.793 176.503 175.800 -0.149 0.000 1.100 151 F CA -0.184 57.695 58.000 -0.201 0.000 1.191 151 F CB 0.765 39.504 39.000 -0.435 0.000 1.128 151 F HN 0.546 nan 8.300 nan 0.000 0.533 152 Q N 0.000 119.220 119.800 -0.966 0.000 2.315 152 Q HA 0.000 4.323 4.340 -0.028 0.000 0.214 152 Q CA 0.000 55.376 55.803 -0.712 0.000 1.022 152 Q CB 0.000 28.245 28.738 -0.822 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481