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 3khi_1_A DATA FIRST_RESID 16 DATA SEQUENCE AEXPWEQALA IPVLAHLSST EQHKLTQXAA RFLQQKRLVA LQGLELTPLH DATA SEQUENCE QARIAXLFCL PVLELGIEWL DGFHEVLIYP APFXXXXXXX XXXGLVHNQR DATA SEQUENCE VVQXXXXXQQ GPVVLNWLDI QDSFDASGFN LVVHEVAHKL DTRNGDRASG DATA SEQUENCE VPLIPLREVA GWEHDLHAAX NNIQDEIDLV GESAASIDAY AATDPAECFA DATA SEQUENCE VLSEYFFSAP ELFAPRFPAL WQRFCHFYRQ DPLARRRE 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.574 177.584 -0.016 0.000 1.274 16 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 16 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 20 W N 1.145 122.435 121.300 -0.018 0.000 2.358 20 W HA -0.083 4.579 4.660 0.004 0.000 0.303 20 W C 2.246 178.736 176.519 -0.049 0.000 1.208 20 W CA 1.463 58.792 57.345 -0.027 0.000 1.274 20 W CB 0.021 29.473 29.460 -0.013 0.000 1.138 20 W HN 0.407 nan 8.180 nan 0.000 0.515 21 E N 0.593 120.897 120.200 0.173 0.000 2.051 21 E HA -0.315 4.037 4.350 0.004 0.000 0.192 21 E C 2.196 178.811 176.600 0.025 0.000 0.991 21 E CA 1.559 58.002 56.400 0.072 0.000 0.799 21 E CB -0.308 29.423 29.700 0.051 0.000 0.748 21 E HN 0.337 nan 8.360 nan 0.000 0.449 22 Q N 0.025 119.828 119.800 0.005 0.000 2.096 22 Q HA -0.210 4.133 4.340 0.004 0.000 0.204 22 Q C 2.079 178.055 176.000 -0.041 0.000 0.982 22 Q CA 1.578 57.365 55.803 -0.026 0.000 0.850 22 Q CB -0.235 28.477 28.738 -0.043 0.000 0.901 22 Q HN 0.344 nan 8.270 nan 0.000 0.422 23 A N 0.858 123.659 122.820 -0.030 0.000 1.917 23 A HA -0.202 4.120 4.320 0.004 0.000 0.219 23 A C 2.026 179.580 177.584 -0.050 0.000 1.182 23 A CA 1.470 53.481 52.037 -0.044 0.000 0.633 23 A CB -0.824 18.191 19.000 0.025 0.000 0.819 23 A HN 0.488 nan 8.150 nan 0.000 0.448 24 L N -0.807 120.414 121.223 -0.003 0.000 2.265 24 L HA -0.088 4.254 4.340 0.004 0.000 0.215 24 L C 1.885 178.718 176.870 -0.063 0.000 1.117 24 L CA 0.515 55.337 54.840 -0.030 0.000 0.782 24 L CB -0.318 41.723 42.059 -0.029 0.000 0.914 24 L HN 0.395 nan 8.230 nan 0.000 0.441 25 A N 1.472 124.252 122.820 -0.065 0.000 3.063 25 A HA 0.421 4.743 4.320 0.004 0.000 0.263 25 A C 0.182 177.718 177.584 -0.080 0.000 1.736 25 A CA -0.203 51.795 52.037 -0.066 0.000 1.408 25 A CB -1.171 17.800 19.000 -0.048 0.000 1.108 25 A HN 0.375 nan 8.150 nan 0.000 0.621 26 I N -3.677 116.839 120.570 -0.090 0.000 2.865 26 I HA 0.533 4.705 4.170 0.004 0.000 0.302 26 I C -2.569 173.518 176.117 -0.049 0.000 1.140 26 I CA -2.819 58.437 61.300 -0.074 0.000 1.021 26 I CB 1.891 39.807 38.000 -0.141 0.000 1.233 26 I HN -0.064 nan 8.210 nan 0.000 0.427 27 P HA -0.170 nan 4.420 nan 0.000 0.216 27 P C 1.746 179.033 177.300 -0.021 0.000 1.153 27 P CA 1.037 64.117 63.100 -0.032 0.000 0.858 27 P CB 0.269 31.974 31.700 0.008 0.000 0.789 28 V N -0.888 119.043 119.914 0.028 0.000 2.720 28 V HA -0.133 3.989 4.120 0.004 0.000 0.256 28 V C 1.680 177.796 176.094 0.035 0.000 1.082 28 V CA 1.579 63.910 62.300 0.052 0.000 1.101 28 V CB -0.816 31.050 31.823 0.073 0.000 0.693 28 V HN 0.047 nan 8.190 nan 0.000 0.479 29 L N -0.504 120.713 121.223 -0.009 0.000 2.640 29 L HA 0.321 4.663 4.340 0.004 0.000 0.230 29 L C 2.347 179.181 176.870 -0.060 0.000 1.123 29 L CA 0.642 55.469 54.840 -0.021 0.000 0.900 29 L CB -0.381 41.656 42.059 -0.036 0.000 1.146 29 L HN 0.329 nan 8.230 nan 0.000 0.484 30 A N -0.560 122.175 122.820 -0.141 0.000 2.121 30 A HA -0.161 4.162 4.320 0.004 0.000 0.218 30 A C 1.530 178.928 177.584 -0.310 0.000 1.154 30 A CA 1.204 53.087 52.037 -0.258 0.000 0.679 30 A CB -0.622 18.155 19.000 -0.371 0.000 0.795 30 A HN 0.505 nan 8.150 nan 0.000 0.458 31 H N -1.200 117.874 119.070 0.006 0.000 2.586 31 H HA 0.376 4.935 4.556 0.004 0.000 0.273 31 H C -0.045 175.288 175.328 0.008 0.000 0.997 31 H CA -0.484 55.567 56.048 0.006 0.000 1.177 31 H CB 0.134 29.900 29.762 0.007 0.000 1.471 31 H HN 0.292 nan 8.280 nan 0.000 0.538 32 L N 2.145 123.415 121.223 0.079 0.000 2.485 32 L HA 0.012 4.355 4.340 0.004 0.000 0.275 32 L C 0.871 177.764 176.870 0.039 0.000 1.207 32 L CA -0.354 54.518 54.840 0.052 0.000 0.855 32 L CB 0.498 42.569 42.059 0.018 0.000 1.114 32 L HN 0.313 nan 8.230 nan 0.000 0.485 33 S N 0.752 116.477 115.700 0.042 0.000 2.589 33 S HA 0.032 4.505 4.470 0.004 0.000 0.265 33 S C 1.285 175.903 174.600 0.030 0.000 1.342 33 S CA -0.249 57.974 58.200 0.038 0.000 1.005 33 S CB 1.295 64.520 63.200 0.041 0.000 0.909 33 S HN 0.751 nan 8.310 nan 0.000 0.555 34 S N 0.439 116.165 115.700 0.044 0.000 2.370 34 S HA -0.195 4.277 4.470 0.004 0.000 0.226 34 S C 1.913 176.603 174.600 0.150 0.000 1.033 34 S CA 1.697 59.941 58.200 0.072 0.000 1.011 34 S CB -1.728 61.542 63.200 0.116 0.000 0.852 34 S HN 0.939 nan 8.310 nan 0.000 0.457 35 T N 1.580 116.203 114.554 0.116 0.000 2.746 35 T HA -0.143 4.209 4.350 0.004 0.000 0.267 35 T C 1.733 176.480 174.700 0.079 0.000 1.039 35 T CA 1.808 63.973 62.100 0.108 0.000 1.142 35 T CB -0.598 68.304 68.868 0.056 0.000 0.866 35 T HN 0.655 nan 8.240 nan 0.000 0.444 36 E N 0.344 120.571 120.200 0.045 0.000 2.077 36 E HA -0.158 4.194 4.350 0.004 0.000 0.193 36 E C 2.565 179.162 176.600 -0.006 0.000 0.989 36 E CA 1.223 57.636 56.400 0.023 0.000 0.800 36 E CB -0.117 29.598 29.700 0.026 0.000 0.746 36 E HN 0.650 nan 8.360 nan 0.000 0.452 37 Q N -0.343 119.435 119.800 -0.037 0.000 2.084 37 Q HA -0.188 4.155 4.340 0.004 0.000 0.202 37 Q C 1.878 177.779 176.000 -0.165 0.000 0.978 37 Q CA 1.476 57.208 55.803 -0.119 0.000 0.844 37 Q CB -0.153 28.471 28.738 -0.190 0.000 0.898 37 Q HN 0.473 nan 8.270 nan 0.000 0.426 38 H N -0.002 119.041 119.070 -0.045 0.000 2.395 38 H HA -0.027 4.531 4.556 0.004 0.000 0.299 38 H C 1.961 177.233 175.328 -0.095 0.000 1.070 38 H CA 1.188 57.193 56.048 -0.071 0.000 1.356 38 H CB 0.204 29.937 29.762 -0.049 0.000 1.401 38 H HN 0.047 nan 8.280 nan 0.000 0.524 39 K N 0.558 120.985 120.400 0.046 0.000 2.057 39 K HA -0.134 4.188 4.320 0.004 0.000 0.206 39 K C 1.992 178.562 176.600 -0.051 0.000 1.050 39 K CA 0.899 57.183 56.287 -0.005 0.000 0.935 39 K CB -0.106 32.398 32.500 0.006 0.000 0.715 39 K HN 0.135 nan 8.250 nan 0.000 0.439 40 L N 1.185 122.372 121.223 -0.060 0.000 2.083 40 L HA -0.154 4.189 4.340 0.004 0.000 0.209 40 L C 1.944 178.717 176.870 -0.163 0.000 1.083 40 L CA 1.931 56.722 54.840 -0.082 0.000 0.752 40 L CB -0.671 41.350 42.059 -0.064 0.000 0.899 40 L HN 0.176 nan 8.230 nan 0.000 0.433 41 T N -0.542 113.871 114.554 -0.236 0.000 2.746 41 T HA -0.153 4.199 4.350 0.004 0.000 0.267 41 T C 1.049 175.402 174.700 -0.579 0.000 1.039 41 T CA 0.841 62.632 62.100 -0.515 0.000 1.142 41 T CB -0.232 68.342 68.868 -0.490 0.000 0.866 41 T HN 0.449 nan 8.240 nan 0.000 0.444 45 A N 0.840 123.593 122.820 -0.112 0.000 1.908 45 A HA -0.123 4.200 4.320 0.004 0.000 0.218 45 A C 2.056 179.728 177.584 0.148 0.000 1.181 45 A CA 1.893 53.987 52.037 0.095 0.000 0.627 45 A CB -0.545 18.401 19.000 -0.091 0.000 0.818 45 A HN 0.519 nan 8.150 nan 0.000 0.445 46 R N -2.082 118.468 120.500 0.084 0.000 2.075 46 R HA -0.087 4.255 4.340 0.004 0.000 0.232 46 R C 2.005 178.377 176.300 0.120 0.000 1.126 46 R CA 1.435 57.584 56.100 0.081 0.000 0.963 46 R CB -0.513 29.816 30.300 0.048 0.000 0.858 46 R HN 0.595 nan 8.270 nan 0.000 0.435 47 F N 1.671 121.635 119.950 0.024 0.000 2.065 47 F HA -0.232 4.297 4.527 0.004 0.000 0.298 47 F C 1.868 177.689 175.800 0.034 0.000 1.112 47 F CA 1.605 59.617 58.000 0.021 0.000 1.212 47 F CB -0.214 38.824 39.000 0.063 0.000 0.975 47 F HN -0.081 nan 8.300 nan 0.000 0.476 48 L N -0.271 121.166 121.223 0.357 0.000 2.201 48 L HA -0.202 4.141 4.340 0.004 0.000 0.212 48 L C 2.421 179.339 176.870 0.080 0.000 1.105 48 L CA 1.090 56.073 54.840 0.238 0.000 0.775 48 L CB -0.727 41.530 42.059 0.330 0.000 0.913 48 L HN 0.298 nan 8.230 nan 0.000 0.440 49 Q N -0.437 119.403 119.800 0.067 0.000 2.119 49 Q HA -0.214 4.128 4.340 0.004 0.000 0.201 49 Q C 2.012 177.986 176.000 -0.043 0.000 0.972 49 Q CA 1.340 57.155 55.803 0.021 0.000 0.847 49 Q CB 0.054 28.808 28.738 0.028 0.000 0.903 49 Q HN 0.594 nan 8.270 nan 0.000 0.433 50 Q N -0.478 119.257 119.800 -0.109 0.000 2.391 50 Q HA 0.103 4.446 4.340 0.004 0.000 0.211 50 Q C -0.139 175.709 176.000 -0.253 0.000 0.908 50 Q CA 0.465 56.166 55.803 -0.170 0.000 0.920 50 Q CB 0.720 29.338 28.738 -0.199 0.000 1.056 50 Q HN 0.044 nan 8.270 nan 0.000 0.523 51 K N 0.387 120.568 120.400 -0.365 0.000 2.435 51 K HA 0.513 4.836 4.320 0.004 0.000 0.251 51 K C -0.842 175.630 176.600 -0.214 0.000 0.954 51 K CA -0.731 55.317 56.287 -0.398 0.000 0.820 51 K CB 2.355 34.339 32.500 -0.860 0.000 1.292 51 K HN -0.127 nan 8.250 nan 0.000 0.436 52 R N 1.391 121.831 120.500 -0.100 0.000 2.474 52 R HA 0.422 4.764 4.340 0.004 0.000 0.295 52 R C -0.565 175.755 176.300 0.034 0.000 0.980 52 R CA -0.698 55.393 56.100 -0.015 0.000 0.934 52 R CB 0.902 31.204 30.300 0.003 0.000 1.101 52 R HN 0.372 nan 8.270 nan 0.000 0.469 53 L N 3.592 124.862 121.223 0.079 0.000 2.257 53 L HA 0.367 4.709 4.340 0.004 0.000 0.290 53 L C -0.575 176.333 176.870 0.063 0.000 1.044 53 L CA -0.819 54.092 54.840 0.117 0.000 0.810 53 L CB 1.488 43.650 42.059 0.171 0.000 1.193 53 L HN 0.281 nan 8.230 nan 0.000 0.425 54 V N 3.297 123.238 119.914 0.046 0.000 2.311 54 V HA 0.450 4.572 4.120 0.004 0.000 0.275 54 V C 0.568 176.642 176.094 -0.033 0.000 1.022 54 V CA -0.556 61.745 62.300 0.002 0.000 0.830 54 V CB 1.261 33.080 31.823 -0.007 0.000 1.012 54 V HN 0.827 nan 8.190 nan 0.000 0.452 55 A N 6.817 129.613 122.820 -0.040 0.000 2.328 55 A HA 0.818 5.140 4.320 0.004 0.000 0.284 55 A C -0.439 177.092 177.584 -0.088 0.000 1.160 55 A CA -0.235 51.761 52.037 -0.067 0.000 0.818 55 A CB 0.324 19.281 19.000 -0.071 0.000 1.087 55 A HN 0.803 nan 8.150 nan 0.000 0.504 56 L N 1.232 122.377 121.223 -0.129 0.000 2.303 56 L HA 0.477 4.820 4.340 0.004 0.000 0.266 56 L C 0.467 177.314 176.870 -0.038 0.000 1.011 56 L CA -0.833 53.928 54.840 -0.133 0.000 0.818 56 L CB 1.271 43.126 42.059 -0.339 0.000 1.326 56 L HN 0.934 nan 8.230 nan 0.000 0.435 57 Q N 0.975 120.781 119.800 0.008 0.000 2.475 57 Q HA -0.244 4.098 4.340 0.004 0.000 0.280 57 Q C 0.860 176.886 176.000 0.044 0.000 1.234 57 Q CA 0.612 56.453 55.803 0.063 0.000 0.873 57 Q CB -1.508 27.317 28.738 0.145 0.000 1.256 57 Q HN 1.162 nan 8.270 nan 0.000 0.475 58 G N -0.738 108.071 108.800 0.016 0.000 2.176 58 G HA2 -0.325 3.638 3.960 0.004 0.000 0.253 58 G HA3 -0.325 3.638 3.960 0.004 0.000 0.253 58 G C 0.021 174.916 174.900 -0.008 0.000 0.979 58 G CA 0.132 45.237 45.100 0.008 0.000 0.641 58 G HN 0.429 nan 8.290 nan 0.000 0.530 59 L N 1.879 123.092 121.223 -0.017 0.000 2.490 59 L HA 0.557 4.899 4.340 0.004 0.000 0.274 59 L C 0.058 176.877 176.870 -0.086 0.000 1.201 59 L CA 0.281 55.086 54.840 -0.057 0.000 0.869 59 L CB 0.844 42.863 42.059 -0.066 0.000 1.123 59 L HN 0.097 nan 8.230 nan 0.000 0.484 60 E N 5.602 125.735 120.200 -0.111 0.000 2.185 60 E HA 0.484 4.837 4.350 0.004 0.000 0.261 60 E C -0.648 175.867 176.600 -0.142 0.000 0.879 60 E CA -0.530 55.811 56.400 -0.099 0.000 0.756 60 E CB 1.564 31.229 29.700 -0.059 0.000 1.152 60 E HN 0.620 nan 8.360 nan 0.000 0.416 61 L N 2.933 124.080 121.223 -0.126 0.000 2.282 61 L HA 0.488 4.830 4.340 0.004 0.000 0.288 61 L C 1.127 177.963 176.870 -0.056 0.000 1.033 61 L CA -0.773 54.019 54.840 -0.080 0.000 0.807 61 L CB 1.679 43.662 42.059 -0.127 0.000 1.209 61 L HN 0.668 nan 8.230 nan 0.000 0.423 62 T N -0.233 114.234 114.554 -0.145 0.000 2.813 62 T HA 0.194 4.547 4.350 0.004 0.000 0.297 62 T C -1.889 172.679 174.700 -0.220 0.000 1.036 62 T CA -1.499 60.429 62.100 -0.287 0.000 1.044 62 T CB 0.999 69.547 68.868 -0.532 0.000 0.993 62 T HN 0.307 nan 8.240 nan 0.000 0.535 63 P HA -0.091 nan 4.420 nan 0.000 0.216 63 P C 1.696 178.861 177.300 -0.225 0.000 1.150 63 P CA 0.413 63.395 63.100 -0.196 0.000 0.843 63 P CB -0.085 31.493 31.700 -0.204 0.000 0.787 64 L N -0.915 120.161 121.223 -0.245 0.000 2.012 64 L HA -0.211 4.132 4.340 0.004 0.000 0.210 64 L C 2.231 179.073 176.870 -0.047 0.000 1.073 64 L CA 2.015 56.740 54.840 -0.192 0.000 0.748 64 L CB -1.493 40.452 42.059 -0.190 0.000 0.891 64 L HN 0.116 nan 8.230 nan 0.000 0.431 65 H N -1.443 117.627 119.070 0.001 0.000 2.353 65 H HA -0.162 4.396 4.556 0.004 0.000 0.300 65 H C 2.215 177.611 175.328 0.114 0.000 1.090 65 H CA 1.402 57.520 56.048 0.117 0.000 1.327 65 H CB 0.029 29.736 29.762 -0.092 0.000 1.383 65 H HN 0.496 nan 8.280 nan 0.000 0.508 66 Q N 0.430 120.313 119.800 0.138 0.000 2.084 66 Q HA -0.128 4.215 4.340 0.004 0.000 0.202 66 Q C 2.671 178.740 176.000 0.116 0.000 0.978 66 Q CA 1.052 56.927 55.803 0.121 0.000 0.844 66 Q CB -0.050 28.716 28.738 0.046 0.000 0.898 66 Q HN 0.479 nan 8.270 nan 0.000 0.426 67 A N 1.273 124.076 122.820 -0.028 0.000 1.877 67 A HA -0.211 4.111 4.320 0.004 0.000 0.216 67 A C 2.004 179.677 177.584 0.148 0.000 1.186 67 A CA 1.416 53.413 52.037 -0.067 0.000 0.620 67 A CB -0.393 18.335 19.000 -0.454 0.000 0.822 67 A HN 0.209 nan 8.150 nan 0.000 0.443 68 R N -0.659 119.893 120.500 0.087 0.000 2.075 68 R HA -0.018 4.325 4.340 0.004 0.000 0.232 68 R C 2.023 178.439 176.300 0.193 0.000 1.126 68 R CA 1.511 57.642 56.100 0.053 0.000 0.963 68 R CB -0.492 29.685 30.300 -0.205 0.000 0.858 68 R HN 0.573 nan 8.270 nan 0.000 0.435 69 I N 1.201 121.957 120.570 0.310 0.000 2.179 69 I HA -0.211 3.961 4.170 0.004 0.000 0.242 69 I C 1.577 177.848 176.117 0.257 0.000 1.088 69 I CA 0.621 62.132 61.300 0.352 0.000 1.357 69 I CB -0.523 37.733 38.000 0.427 0.000 1.051 69 I HN 0.153 nan 8.210 nan 0.000 0.409 73 F N 0.994 120.832 119.950 -0.187 0.000 2.186 73 F HA -0.170 4.359 4.527 0.004 0.000 0.299 73 F C 2.430 178.156 175.800 -0.125 0.000 1.090 73 F CA 2.060 59.959 58.000 -0.168 0.000 1.307 73 F CB -0.247 38.502 39.000 -0.418 0.000 1.019 73 F HN 0.180 nan 8.300 nan 0.000 0.489 74 C N -0.821 118.476 119.300 -0.005 0.000 2.468 74 C HA -0.023 4.439 4.460 0.004 0.000 0.277 74 C C 2.699 177.654 174.990 -0.059 0.000 1.400 74 C CA -0.108 58.914 59.018 0.006 0.000 1.770 74 C CB -1.160 26.572 27.740 -0.013 0.000 1.905 74 C HN 0.455 nan 8.230 nan 0.000 0.519 75 L N 2.882 124.015 121.223 -0.150 0.000 1.990 75 L HA -0.078 4.265 4.340 0.004 0.000 0.213 75 L C -0.728 175.889 176.870 -0.422 0.000 1.072 75 L CA 2.580 57.259 54.840 -0.268 0.000 0.755 75 L CB -1.767 40.081 42.059 -0.351 0.000 0.889 75 L HN 0.131 nan 8.230 nan 0.000 0.432 76 P HA -0.065 nan 4.420 nan 0.000 0.226 76 P C 1.151 178.473 177.300 0.036 0.000 1.153 76 P CA 1.476 64.302 63.100 -0.458 0.000 0.777 76 P CB -0.223 31.332 31.700 -0.242 0.000 0.794 77 V N -4.373 115.547 119.914 0.010 0.000 3.271 77 V HA 0.201 4.323 4.120 0.004 0.000 0.327 77 V C 1.697 177.781 176.094 -0.017 0.000 1.389 77 V CA -0.165 62.139 62.300 0.007 0.000 1.156 77 V CB -0.942 30.941 31.823 0.100 0.000 1.103 77 V HN -0.116 nan 8.190 nan 0.000 0.453 78 L N 1.200 122.417 121.223 -0.010 0.000 2.043 78 L HA -0.037 4.306 4.340 0.004 0.000 0.212 78 L C 2.142 179.004 176.870 -0.014 0.000 1.075 78 L CA 2.093 56.930 54.840 -0.004 0.000 0.752 78 L CB -0.414 41.650 42.059 0.008 0.000 0.891 78 L HN 0.412 nan 8.230 nan 0.000 0.432 79 E N -1.318 118.861 120.200 -0.034 0.000 2.501 79 E HA 0.149 4.501 4.350 0.004 0.000 0.201 79 E C 1.836 178.340 176.600 -0.161 0.000 1.016 79 E CA 0.164 56.523 56.400 -0.068 0.000 0.920 79 E CB 0.414 30.083 29.700 -0.051 0.000 1.023 79 E HN 0.502 nan 8.360 nan 0.000 0.474 80 L N -0.706 120.373 121.223 -0.240 0.000 2.445 80 L HA 0.308 4.650 4.340 0.004 0.000 0.207 80 L C 0.952 177.762 176.870 -0.100 0.000 1.053 80 L CA 0.538 55.102 54.840 -0.461 0.000 0.841 80 L CB 0.364 41.750 42.059 -1.122 0.000 1.074 80 L HN 0.128 nan 8.230 nan 0.000 0.479 81 G N -0.141 108.673 108.800 0.024 0.000 2.525 81 G HA2 -0.164 3.799 3.960 0.004 0.000 0.685 81 G HA3 -0.164 3.799 3.960 0.004 0.000 0.685 81 G C -0.035 175.007 174.900 0.237 0.000 1.285 81 G CA -0.289 44.908 45.100 0.161 0.000 0.849 81 G HN 0.036 nan 8.290 nan 0.000 0.653 82 I N 0.357 121.024 120.570 0.162 0.000 2.530 82 I HA -0.124 4.049 4.170 0.004 0.000 0.257 82 I C 2.285 178.481 176.117 0.133 0.000 1.179 82 I CA 2.139 63.531 61.300 0.153 0.000 1.440 82 I CB 0.057 38.119 38.000 0.102 0.000 1.087 82 I HN 0.719 nan 8.210 nan 0.000 0.440 83 E N -0.232 120.047 120.200 0.132 0.000 2.268 83 E HA -0.230 4.122 4.350 0.004 0.000 0.195 83 E C 1.432 178.038 176.600 0.010 0.000 0.995 83 E CA 1.201 57.612 56.400 0.020 0.000 0.836 83 E CB -0.350 29.329 29.700 -0.035 0.000 0.763 83 E HN 0.578 nan 8.360 nan 0.000 0.491 84 W N 0.402 121.711 121.300 0.014 0.000 2.611 84 W HA 0.048 4.710 4.660 0.004 0.000 0.251 84 W C 0.817 177.393 176.519 0.094 0.000 1.265 84 W CA 0.520 57.899 57.345 0.056 0.000 1.295 84 W CB -0.068 29.440 29.460 0.080 0.000 1.129 84 W HN 0.040 nan 8.180 nan 0.000 0.630 85 L N 1.047 122.401 121.223 0.218 0.000 2.685 85 L HA 0.080 4.422 4.340 0.004 0.000 0.233 85 L C 1.294 177.969 176.870 -0.325 0.000 1.173 85 L CA 0.091 54.961 54.840 0.050 0.000 0.961 85 L CB -0.562 41.529 42.059 0.053 0.000 1.217 85 L HN -0.048 nan 8.230 nan 0.000 0.478 86 D N -0.545 119.743 120.400 -0.187 0.000 2.363 86 D HA -0.082 4.561 4.640 0.004 0.000 0.226 86 D C 1.731 177.898 176.300 -0.222 0.000 1.020 86 D CA 0.422 54.255 54.000 -0.277 0.000 0.892 86 D CB -0.081 40.594 40.800 -0.208 0.000 0.900 86 D HN 0.140 nan 8.370 nan 0.000 0.531 87 G N -0.484 108.281 108.800 -0.058 0.000 2.848 87 G HA2 0.268 4.230 3.960 0.004 0.000 0.208 87 G HA3 0.268 4.230 3.960 0.004 0.000 0.208 87 G C -0.087 174.959 174.900 0.243 0.000 1.152 87 G CA -0.039 45.123 45.100 0.105 0.000 0.789 87 G HN 0.402 nan 8.290 nan 0.000 0.531 88 F N -4.054 115.875 119.950 -0.034 0.000 2.654 88 F HA 0.646 5.175 4.527 0.004 0.000 0.308 88 F C -0.038 175.687 175.800 -0.125 0.000 1.108 88 F CA -1.644 56.364 58.000 0.014 0.000 0.957 88 F CB 0.875 39.927 39.000 0.087 0.000 1.309 88 F HN -0.069 nan 8.300 nan 0.000 0.446 89 H N -0.790 118.314 119.070 0.058 0.000 2.729 89 H HA 0.425 4.984 4.556 0.004 0.000 0.263 89 H C -0.730 174.578 175.328 -0.033 0.000 0.961 89 H CA 0.334 56.338 56.048 -0.073 0.000 1.217 89 H CB 0.551 30.291 29.762 -0.036 0.000 1.447 89 H HN 0.642 nan 8.280 nan 0.000 0.496 90 E N -0.206 120.146 120.200 0.253 0.000 2.393 90 E HA 0.535 4.887 4.350 0.004 0.000 0.273 90 E C -1.299 175.429 176.600 0.213 0.000 0.918 90 E CA -0.848 55.650 56.400 0.164 0.000 0.773 90 E CB 3.296 33.067 29.700 0.117 0.000 1.275 90 E HN -0.167 nan 8.360 nan 0.000 0.451 91 V N 2.198 122.198 119.914 0.144 0.000 2.487 91 V HA 0.399 4.521 4.120 0.004 0.000 0.298 91 V C -0.757 175.414 176.094 0.128 0.000 1.028 91 V CA -0.776 61.616 62.300 0.153 0.000 0.860 91 V CB 1.067 33.005 31.823 0.193 0.000 0.991 91 V HN 0.486 nan 8.190 nan 0.000 0.427 92 L N 6.051 127.346 121.223 0.120 0.000 2.275 92 L HA 0.618 4.961 4.340 0.004 0.000 0.288 92 L C -0.669 176.227 176.870 0.043 0.000 1.046 92 L CA -0.299 54.563 54.840 0.038 0.000 0.805 92 L CB 1.302 43.384 42.059 0.038 0.000 1.193 92 L HN 0.497 nan 8.230 nan 0.000 0.426 93 I N 3.188 123.733 120.570 -0.042 0.000 2.411 93 I HA 0.310 4.483 4.170 0.004 0.000 0.284 93 I C -0.706 175.361 176.117 -0.084 0.000 1.012 93 I CA -0.502 60.817 61.300 0.031 0.000 1.119 93 I CB 1.123 39.189 38.000 0.110 0.000 1.261 93 I HN 0.378 nan 8.210 nan 0.000 0.448 94 Y N 7.174 127.513 120.300 0.066 0.000 2.307 94 Y HA 0.266 4.819 4.550 0.005 0.000 0.324 94 Y C -1.426 174.513 175.900 0.064 0.000 1.238 94 Y CA -1.617 56.514 58.100 0.053 0.000 1.280 94 Y CB 0.441 38.887 38.460 -0.023 0.000 1.248 94 Y HN 0.408 nan 8.280 nan 0.000 0.508 95 P HA -0.092 nan 4.420 nan 0.000 0.216 95 P C -0.534 176.864 177.300 0.163 0.000 1.150 95 P CA 1.722 64.939 63.100 0.194 0.000 0.837 95 P CB 0.367 32.159 31.700 0.152 0.000 0.786 96 A N -2.309 120.571 122.820 0.100 0.000 2.587 96 A HA 0.658 4.980 4.320 0.004 0.000 0.293 96 A C -2.927 174.570 177.584 -0.145 0.000 1.087 96 A CA -1.804 50.231 52.037 -0.003 0.000 0.692 96 A CB 0.430 19.442 19.000 0.020 0.000 1.291 96 A HN -0.208 nan 8.150 nan 0.000 0.407 97 P HA 0.399 nan 4.420 nan 0.000 0.270 97 P C -0.537 176.643 177.300 -0.200 0.000 1.223 97 P CA 0.025 62.953 63.100 -0.287 0.000 0.785 97 P CB 0.136 31.730 31.700 -0.178 0.000 0.923 110 L N -0.419 120.913 121.223 0.182 0.000 2.023 110 L HA 0.308 4.651 4.340 0.004 0.000 0.205 110 L C 2.734 179.688 176.870 0.140 0.000 1.073 110 L CA 2.494 57.429 54.840 0.158 0.000 0.745 110 L CB -1.272 40.849 42.059 0.103 0.000 0.900 110 L HN 0.242 nan 8.230 nan 0.000 0.435 111 V N -0.553 119.436 119.914 0.125 0.000 2.548 111 V HA -0.242 3.881 4.120 0.004 0.000 0.249 111 V C 2.545 178.720 176.094 0.135 0.000 1.055 111 V CA 1.902 64.264 62.300 0.105 0.000 1.065 111 V CB -0.917 30.954 31.823 0.082 0.000 0.681 111 V HN 0.955 nan 8.190 nan 0.000 0.462 112 H N 1.351 120.486 119.070 0.108 0.000 2.265 112 H HA -0.240 4.318 4.556 0.004 0.000 0.295 112 H C 2.244 177.654 175.328 0.136 0.000 1.084 112 H CA 2.594 58.721 56.048 0.132 0.000 1.261 112 H CB -0.222 29.631 29.762 0.151 0.000 1.360 112 H HN 0.394 nan 8.280 nan 0.000 0.487 113 N N -0.243 118.544 118.700 0.145 0.000 2.244 113 N HA -0.162 4.581 4.740 0.004 0.000 0.183 113 N C 2.244 177.733 175.510 -0.035 0.000 1.016 113 N CA 1.878 54.948 53.050 0.032 0.000 0.866 113 N CB -0.548 38.045 38.487 0.177 0.000 0.980 113 N HN 0.691 nan 8.380 nan 0.000 0.430 114 Q N 0.167 119.975 119.800 0.014 0.000 2.030 114 Q HA -0.190 4.152 4.340 0.004 0.000 0.204 114 Q C 2.509 178.490 176.000 -0.032 0.000 0.986 114 Q CA 2.902 58.706 55.803 0.001 0.000 0.843 114 Q CB -1.620 27.133 28.738 0.025 0.000 0.904 114 Q HN 0.672 nan 8.270 nan 0.000 0.420 115 R N -0.016 120.457 120.500 -0.045 0.000 2.083 115 R HA -0.001 4.341 4.340 0.004 0.000 0.237 115 R C 2.732 178.961 176.300 -0.118 0.000 1.137 115 R CA 1.783 57.848 56.100 -0.059 0.000 0.951 115 R CB -1.621 28.657 30.300 -0.037 0.000 0.851 115 R HN 0.634 nan 8.270 nan 0.000 0.434 116 V N 1.306 121.077 119.914 -0.237 0.000 2.287 116 V HA -0.218 3.904 4.120 0.004 0.000 0.248 116 V C 2.423 178.413 176.094 -0.174 0.000 1.053 116 V CA 2.089 64.195 62.300 -0.323 0.000 1.027 116 V CB -0.311 31.168 31.823 -0.573 0.000 0.646 116 V HN 0.654 nan 8.190 nan 0.000 0.447 117 V N -2.044 117.802 119.914 -0.113 0.000 3.415 117 V HA 0.203 4.325 4.120 0.004 0.000 0.325 117 V C 0.933 177.007 176.094 -0.034 0.000 1.313 117 V CA -0.093 62.172 62.300 -0.059 0.000 1.228 117 V CB -0.647 31.154 31.823 -0.037 0.000 1.131 117 V HN 0.394 nan 8.190 nan 0.000 0.433 125 Q N 0.170 120.045 119.800 0.123 0.000 2.403 125 Q HA 0.204 4.547 4.340 0.004 0.000 0.203 125 Q C 0.514 176.637 176.000 0.205 0.000 0.932 125 Q CA 0.751 56.656 55.803 0.169 0.000 0.945 125 Q CB 0.614 29.442 28.738 0.150 0.000 1.045 125 Q HN 0.285 nan 8.270 nan 0.000 0.511 126 G N 2.786 111.685 108.800 0.164 0.000 2.606 126 G HA2 0.262 4.225 3.960 0.004 0.000 0.252 126 G HA3 0.262 4.225 3.960 0.004 0.000 0.252 126 G C -2.345 172.667 174.900 0.188 0.000 1.206 126 G CA -0.764 44.426 45.100 0.151 0.000 0.861 126 G HN 0.019 nan 8.290 nan 0.000 0.561 127 P HA 0.088 nan 4.420 nan 0.000 0.268 127 P C 0.077 177.436 177.300 0.098 0.000 1.208 127 P CA -0.308 62.895 63.100 0.172 0.000 0.777 127 P CB 0.774 32.565 31.700 0.151 0.000 0.875 128 V N 2.972 122.871 119.914 -0.025 0.000 2.637 128 V HA 0.063 4.186 4.120 0.004 0.000 0.296 128 V C 0.612 176.785 176.094 0.131 0.000 1.046 128 V CA 0.020 62.301 62.300 -0.031 0.000 1.066 128 V CB 1.099 32.790 31.823 -0.219 0.000 0.968 128 V HN 0.235 nan 8.190 nan 0.000 0.483 129 V N 7.064 127.085 119.914 0.177 0.000 2.417 129 V HA 0.558 4.680 4.120 0.004 0.000 0.291 129 V C -0.080 176.136 176.094 0.202 0.000 1.024 129 V CA -0.343 62.097 62.300 0.234 0.000 0.861 129 V CB 1.438 33.435 31.823 0.289 0.000 0.985 129 V HN 0.639 nan 8.190 nan 0.000 0.436 130 L N 3.988 125.336 121.223 0.208 0.000 2.277 130 L HA 0.709 5.051 4.340 0.004 0.000 0.254 130 L C -0.677 176.280 176.870 0.145 0.000 1.044 130 L CA -0.883 54.044 54.840 0.145 0.000 0.842 130 L CB 2.626 44.786 42.059 0.169 0.000 1.422 130 L HN 0.851 nan 8.230 nan 0.000 0.422 131 N N -2.350 116.395 118.700 0.076 0.000 2.284 131 N HA 0.191 4.933 4.740 0.004 0.000 0.289 131 N C -0.009 175.568 175.510 0.112 0.000 1.179 131 N CA -1.017 52.089 53.050 0.094 0.000 0.774 131 N CB 1.147 39.614 38.487 -0.033 0.000 1.548 131 N HN 0.826 nan 8.380 nan 0.000 0.473 132 W N 1.804 123.076 121.300 -0.048 0.000 2.388 132 W HA -0.095 4.568 4.660 0.004 0.000 0.294 132 W C 0.883 177.318 176.519 -0.140 0.000 1.212 132 W CA 0.473 57.764 57.345 -0.091 0.000 1.271 132 W CB 0.033 29.445 29.460 -0.081 0.000 1.126 132 W HN 0.644 nan 8.180 nan 0.000 0.535 133 L N 1.621 122.698 121.223 -0.244 0.000 2.012 133 L HA -0.259 4.083 4.340 0.004 0.000 0.210 133 L C 1.995 178.618 176.870 -0.412 0.000 1.073 133 L CA 2.448 57.070 54.840 -0.363 0.000 0.748 133 L CB -1.007 40.933 42.059 -0.199 0.000 0.891 133 L HN -0.203 nan 8.230 nan 0.000 0.431 134 D N -0.694 119.544 120.400 -0.269 0.000 2.183 134 D HA -0.116 4.527 4.640 0.004 0.000 0.203 134 D C 2.343 178.529 176.300 -0.190 0.000 0.969 134 D CA 1.314 55.220 54.000 -0.157 0.000 0.842 134 D CB -0.068 40.755 40.800 0.038 0.000 0.957 134 D HN 0.408 nan 8.370 nan 0.000 0.484 135 I N 0.903 121.269 120.570 -0.340 0.000 2.163 135 I HA -0.318 3.854 4.170 0.004 0.000 0.243 135 I C 2.462 177.925 176.117 -1.090 0.000 1.085 135 I CA 1.233 62.232 61.300 -0.502 0.000 1.347 135 I CB -0.204 37.642 38.000 -0.256 0.000 1.044 135 I HN -0.031 nan 8.210 nan 0.000 0.408 136 Q N 0.358 119.350 119.800 -1.346 0.000 2.096 136 Q HA -0.264 4.079 4.340 0.004 0.000 0.204 136 Q C 1.849 177.339 176.000 -0.850 0.000 0.982 136 Q CA 1.897 56.849 55.803 -1.419 0.000 0.850 136 Q CB -0.169 27.912 28.738 -1.096 0.000 0.901 136 Q HN 0.444 nan 8.270 nan 0.000 0.422 137 D N -0.182 119.893 120.400 -0.542 0.000 2.182 137 D HA -0.108 4.535 4.640 0.004 0.000 0.201 137 D C 1.737 177.957 176.300 -0.132 0.000 0.986 137 D CA 1.042 54.869 54.000 -0.290 0.000 0.847 137 D CB -0.153 40.454 40.800 -0.321 0.000 0.942 137 D HN 0.054 nan 8.370 nan 0.000 0.467 138 S N -0.063 115.520 115.700 -0.194 0.000 2.500 138 S HA -0.086 4.386 4.470 0.004 0.000 0.239 138 S C 1.340 175.959 174.600 0.031 0.000 0.989 138 S CA 0.226 58.374 58.200 -0.087 0.000 0.951 138 S CB -0.187 62.916 63.200 -0.161 0.000 0.759 138 S HN 0.211 nan 8.310 nan 0.000 0.523 139 F N 2.262 122.179 119.950 -0.055 0.000 2.293 139 F HA 0.096 4.626 4.527 0.004 0.000 0.297 139 F C 1.291 177.073 175.800 -0.031 0.000 1.089 139 F CA -0.656 57.318 58.000 -0.044 0.000 1.377 139 F CB -1.215 37.755 39.000 -0.050 0.000 1.051 139 F HN 0.246 nan 8.300 nan 0.000 0.511 140 D N -0.024 120.457 120.400 0.136 0.000 2.414 140 D HA 0.338 4.980 4.640 0.004 0.000 0.251 140 D C 0.216 176.550 176.300 0.057 0.000 1.252 140 D CA -0.305 53.738 54.000 0.072 0.000 0.999 140 D CB 0.488 41.304 40.800 0.027 0.000 1.093 140 D HN 0.018 nan 8.370 nan 0.000 0.515 141 A N -0.322 122.523 122.820 0.041 0.000 3.290 141 A HA 0.383 4.705 4.320 0.004 0.000 0.297 141 A C 0.801 178.397 177.584 0.020 0.000 1.285 141 A CA -0.139 51.924 52.037 0.042 0.000 1.060 141 A CB -0.814 18.223 19.000 0.061 0.000 1.114 141 A HN 0.490 nan 8.150 nan 0.000 0.601 142 S N -1.626 114.077 115.700 0.005 0.000 2.535 142 S HA 0.422 4.894 4.470 0.004 0.000 0.214 142 S C 1.432 175.986 174.600 -0.075 0.000 0.980 142 S CA 0.880 59.071 58.200 -0.015 0.000 0.907 142 S CB 0.187 63.383 63.200 -0.007 0.000 0.790 142 S HN 1.827 nan 8.310 nan 0.000 0.510 143 G N 1.009 109.718 108.800 -0.151 0.000 2.313 143 G HA2 -0.230 3.733 3.960 0.004 0.000 0.215 143 G HA3 -0.230 3.733 3.960 0.004 0.000 0.215 143 G C -0.143 174.544 174.900 -0.355 0.000 1.023 143 G CA -0.089 44.729 45.100 -0.471 0.000 0.626 143 G HN 0.614 nan 8.290 nan 0.000 0.503 144 F N 2.645 122.447 119.950 -0.247 0.000 2.411 144 F HA 0.750 5.280 4.527 0.004 0.000 0.350 144 F C -0.210 175.512 175.800 -0.129 0.000 1.114 144 F CA -0.955 56.944 58.000 -0.170 0.000 1.135 144 F CB 1.240 40.149 39.000 -0.151 0.000 1.120 144 F HN 0.066 nan 8.300 nan 0.000 0.495 145 N N 6.903 125.140 118.700 -0.771 0.000 2.664 145 N HA 0.054 4.797 4.740 0.004 0.000 0.268 145 N C -0.027 175.094 175.510 -0.649 0.000 1.222 145 N CA -0.332 52.396 53.050 -0.536 0.000 0.805 145 N CB 1.227 39.586 38.487 -0.214 0.000 1.399 145 N HN 0.797 nan 8.380 nan 0.000 0.547 146 L N 4.156 124.928 121.223 -0.751 0.000 2.083 146 L HA 0.007 4.350 4.340 0.004 0.000 0.209 146 L C 1.567 178.275 176.870 -0.271 0.000 1.083 146 L CA 1.774 56.315 54.840 -0.499 0.000 0.752 146 L CB -0.159 41.731 42.059 -0.283 0.000 0.899 146 L HN 0.414 nan 8.230 nan 0.000 0.433 147 V N -1.361 118.368 119.914 -0.307 0.000 2.307 147 V HA -0.262 3.860 4.120 0.004 0.000 0.245 147 V C 2.487 178.368 176.094 -0.356 0.000 1.045 147 V CA 1.672 63.710 62.300 -0.437 0.000 1.024 147 V CB -0.555 30.925 31.823 -0.571 0.000 0.651 147 V HN 0.315 nan 8.190 nan 0.000 0.449 148 V N -0.139 119.613 119.914 -0.269 0.000 2.332 148 V HA -0.339 3.784 4.120 0.004 0.000 0.248 148 V C 2.366 178.396 176.094 -0.106 0.000 1.055 148 V CA 2.584 64.776 62.300 -0.179 0.000 1.038 148 V CB -0.926 30.821 31.823 -0.126 0.000 0.651 148 V HN 0.727 nan 8.190 nan 0.000 0.450 149 H N 0.312 119.253 119.070 -0.215 0.000 2.289 149 H HA -0.180 4.378 4.556 0.004 0.000 0.296 149 H C 2.384 177.595 175.328 -0.196 0.000 1.091 149 H CA 2.148 58.065 56.048 -0.218 0.000 1.274 149 H CB 0.165 29.788 29.762 -0.231 0.000 1.364 149 H HN 0.322 nan 8.280 nan 0.000 0.490 150 E N -0.039 120.208 120.200 0.079 0.000 2.106 150 E HA -0.102 4.251 4.350 0.004 0.000 0.192 150 E C 2.614 179.285 176.600 0.119 0.000 0.984 150 E CA 0.883 57.376 56.400 0.155 0.000 0.806 150 E CB -0.339 29.449 29.700 0.146 0.000 0.750 150 E HN 0.372 nan 8.360 nan 0.000 0.458 151 V N 1.815 121.771 119.914 0.070 0.000 2.287 151 V HA -0.280 3.842 4.120 0.004 0.000 0.248 151 V C 2.484 178.713 176.094 0.224 0.000 1.053 151 V CA 1.859 64.280 62.300 0.203 0.000 1.027 151 V CB -0.941 30.995 31.823 0.188 0.000 0.646 151 V HN 0.247 nan 8.190 nan 0.000 0.447 152 A N -0.914 121.953 122.820 0.078 0.000 1.917 152 A HA -0.291 4.031 4.320 0.004 0.000 0.219 152 A C 2.101 179.821 177.584 0.226 0.000 1.182 152 A CA 2.121 54.193 52.037 0.057 0.000 0.633 152 A CB -0.805 17.963 19.000 -0.388 0.000 0.819 152 A HN 0.665 nan 8.150 nan 0.000 0.448 153 H N 0.077 119.243 119.070 0.159 0.000 2.353 153 H HA -0.051 4.508 4.556 0.004 0.000 0.300 153 H C 1.924 177.372 175.328 0.202 0.000 1.090 153 H CA 1.603 57.756 56.048 0.175 0.000 1.327 153 H CB -0.137 29.704 29.762 0.132 0.000 1.383 153 H HN 0.367 nan 8.280 nan 0.000 0.508 154 K N 0.763 121.373 120.400 0.351 0.000 2.147 154 K HA -0.044 4.278 4.320 0.004 0.000 0.205 154 K C 2.465 179.265 176.600 0.333 0.000 1.049 154 K CA 0.415 56.903 56.287 0.335 0.000 0.936 154 K CB -0.397 32.355 32.500 0.419 0.000 0.722 154 K HN 0.299 nan 8.250 nan 0.000 0.446 155 L N 0.935 122.392 121.223 0.390 0.000 2.093 155 L HA -0.173 4.169 4.340 0.004 0.000 0.208 155 L C 2.337 179.339 176.870 0.221 0.000 1.085 155 L CA 1.094 56.183 54.840 0.415 0.000 0.755 155 L CB -0.496 41.889 42.059 0.542 0.000 0.904 155 L HN 0.125 nan 8.230 nan 0.000 0.435 156 D N 0.302 120.818 120.400 0.192 0.000 2.117 156 D HA -0.181 4.461 4.640 0.004 0.000 0.197 156 D C 1.892 178.191 176.300 -0.002 0.000 0.987 156 D CA 1.885 55.880 54.000 -0.008 0.000 0.829 156 D CB 0.127 41.014 40.800 0.145 0.000 0.961 156 D HN 0.332 nan 8.370 nan 0.000 0.460 157 T N -2.515 112.089 114.554 0.083 0.000 3.163 157 T HA 0.188 4.540 4.350 0.004 0.000 0.252 157 T C 1.700 176.428 174.700 0.047 0.000 1.056 157 T CA -0.276 61.856 62.100 0.052 0.000 0.947 157 T CB 0.178 69.090 68.868 0.074 0.000 1.016 157 T HN 0.023 nan 8.240 nan 0.000 0.554 158 R N 1.534 122.068 120.500 0.057 0.000 2.115 158 R HA -0.078 4.264 4.340 0.004 0.000 0.230 158 R C 2.776 179.047 176.300 -0.049 0.000 1.111 158 R CA 1.541 57.654 56.100 0.021 0.000 0.976 158 R CB -0.964 29.351 30.300 0.024 0.000 0.870 158 R HN 0.641 nan 8.270 nan 0.000 0.445 159 N N -0.129 118.535 118.700 -0.060 0.000 2.430 159 N HA -0.090 4.653 4.740 0.004 0.000 0.186 159 N C 1.553 177.030 175.510 -0.055 0.000 1.032 159 N CA 1.438 54.443 53.050 -0.076 0.000 0.893 159 N CB -0.712 37.725 38.487 -0.083 0.000 0.957 159 N HN 0.518 nan 8.380 nan 0.000 0.442 160 G N -2.759 106.021 108.800 -0.033 0.000 2.176 160 G HA2 0.078 4.040 3.960 0.004 0.000 0.253 160 G HA3 0.078 4.040 3.960 0.004 0.000 0.253 160 G C 0.188 175.076 174.900 -0.020 0.000 0.979 160 G CA 1.235 46.323 45.100 -0.020 0.000 0.641 160 G HN 1.292 nan 8.290 nan 0.000 0.530 161 D N -0.081 120.300 120.400 -0.031 0.000 2.358 161 D HA 0.901 5.543 4.640 0.004 0.000 0.244 161 D C 0.706 176.993 176.300 -0.021 0.000 1.163 161 D CA 1.056 55.036 54.000 -0.033 0.000 0.945 161 D CB 0.166 40.933 40.800 -0.055 0.000 1.152 161 D HN 1.486 nan 8.370 nan 0.000 0.451 162 R N -0.620 119.868 120.500 -0.020 0.000 2.643 162 R HA 0.656 4.998 4.340 0.004 0.000 0.270 162 R C 0.916 177.207 176.300 -0.016 0.000 1.061 162 R CA 0.138 56.230 56.100 -0.014 0.000 1.107 162 R CB -0.478 29.815 30.300 -0.012 0.000 0.999 162 R HN 1.740 nan 8.270 nan 0.000 0.460 163 A N 1.493 124.308 122.820 -0.008 0.000 2.537 163 A HA 0.354 4.677 4.320 0.004 0.000 0.260 163 A C 1.108 178.697 177.584 0.009 0.000 1.082 163 A CA 0.674 52.716 52.037 0.008 0.000 0.765 163 A CB -0.207 18.793 19.000 -0.001 0.000 1.019 163 A HN 1.763 nan 8.150 nan 0.000 0.507 164 S N 1.637 117.335 115.700 -0.004 0.000 2.780 164 S HA 0.442 4.915 4.470 0.004 0.000 0.248 164 S C 1.199 175.820 174.600 0.034 0.000 1.036 164 S CA 0.762 58.968 58.200 0.010 0.000 1.061 164 S CB -0.043 63.145 63.200 -0.020 0.000 1.037 164 S HN 2.481 nan 8.310 nan 0.000 0.584 165 G N 0.858 109.678 108.800 0.033 0.000 2.162 165 G HA2 -0.237 3.726 3.960 0.004 0.000 0.260 165 G HA3 -0.237 3.726 3.960 0.004 0.000 0.260 165 G C -0.031 174.736 174.900 -0.221 0.000 0.976 165 G CA 0.241 45.377 45.100 0.060 0.000 0.655 165 G HN 1.068 nan 8.290 nan 0.000 0.533 166 V N 2.326 121.978 119.914 -0.436 0.000 2.376 166 V HA 0.528 4.650 4.120 0.004 0.000 0.287 166 V C -1.290 174.252 176.094 -0.920 0.000 1.015 166 V CA -1.292 60.480 62.300 -0.880 0.000 0.834 166 V CB 1.967 33.424 31.823 -0.610 0.000 1.001 166 V HN 0.198 nan 8.190 nan 0.000 0.428 167 P HA 0.200 nan 4.420 nan 0.000 0.297 167 P C -0.371 176.551 177.300 -0.629 0.000 1.303 167 P CA -0.651 61.899 63.100 -0.916 0.000 0.753 167 P CB 0.934 31.803 31.700 -1.386 0.000 1.281 168 L N 1.185 122.292 121.223 -0.194 0.000 2.600 168 L HA 0.195 4.538 4.340 0.004 0.000 0.278 168 L C 0.147 177.038 176.870 0.035 0.000 1.139 168 L CA 0.129 54.957 54.840 -0.021 0.000 0.933 168 L CB -2.126 40.004 42.059 0.119 0.000 1.266 168 L HN 0.206 nan 8.230 nan 0.000 0.471 169 I N 2.489 122.979 120.570 -0.134 0.000 3.042 169 I HA 0.704 4.876 4.170 0.004 0.000 0.310 169 I C -2.455 173.635 176.117 -0.044 0.000 1.117 169 I CA -2.491 58.763 61.300 -0.077 0.000 1.003 169 I CB 1.535 39.386 38.000 -0.248 0.000 1.228 169 I HN 0.267 nan 8.210 nan 0.000 0.443 170 P HA 0.252 nan 4.420 nan 0.000 0.269 170 P C 0.710 178.001 177.300 -0.016 0.000 1.209 170 P CA -0.320 62.785 63.100 0.009 0.000 0.776 170 P CB 0.789 32.512 31.700 0.038 0.000 0.876 171 L N 1.876 123.087 121.223 -0.019 0.000 2.042 171 L HA -0.216 4.126 4.340 0.004 0.000 0.210 171 L C 2.502 179.364 176.870 -0.014 0.000 1.076 171 L CA 1.612 56.436 54.840 -0.027 0.000 0.749 171 L CB -0.638 41.407 42.059 -0.023 0.000 0.893 171 L HN 0.504 nan 8.230 nan 0.000 0.432 172 R N 0.473 120.972 120.500 -0.001 0.000 2.241 172 R HA -0.162 4.180 4.340 0.004 0.000 0.224 172 R C 1.358 177.669 176.300 0.018 0.000 1.101 172 R CA 1.388 57.491 56.100 0.006 0.000 0.995 172 R CB -0.429 29.876 30.300 0.007 0.000 0.870 172 R HN 0.472 nan 8.270 nan 0.000 0.463 173 E N 0.833 121.049 120.200 0.026 0.000 2.447 173 E HA 0.011 4.364 4.350 0.004 0.000 0.195 173 E C 1.719 178.375 176.600 0.094 0.000 1.028 173 E CA 0.211 56.650 56.400 0.065 0.000 0.876 173 E CB 0.448 30.199 29.700 0.084 0.000 0.885 173 E HN 0.124 nan 8.360 nan 0.000 0.500 174 V N 1.481 121.415 119.914 0.033 0.000 2.358 174 V HA -0.262 3.860 4.120 0.004 0.000 0.246 174 V C 2.395 178.540 176.094 0.085 0.000 1.047 174 V CA 1.939 64.251 62.300 0.021 0.000 1.035 174 V CB -0.592 31.203 31.823 -0.047 0.000 0.658 174 V HN 0.314 nan 8.190 nan 0.000 0.452 175 A N 0.621 123.474 122.820 0.055 0.000 1.883 175 A HA -0.145 4.178 4.320 0.004 0.000 0.217 175 A C 2.414 180.060 177.584 0.103 0.000 1.186 175 A CA 2.176 54.245 52.037 0.053 0.000 0.624 175 A CB -1.270 17.740 19.000 0.017 0.000 0.822 175 A HN 0.531 nan 8.150 nan 0.000 0.444 176 G N -1.819 107.048 108.800 0.112 0.000 2.403 176 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 176 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 176 G C 1.469 176.498 174.900 0.215 0.000 1.154 176 G CA 0.853 46.032 45.100 0.131 0.000 0.784 176 G HN 0.629 nan 8.290 nan 0.000 0.538 177 W N 1.689 123.018 121.300 0.047 0.000 2.333 177 W HA -0.068 4.593 4.660 0.003 0.000 0.316 177 W C 2.114 178.678 176.519 0.074 0.000 1.215 177 W CA 1.733 59.108 57.345 0.050 0.000 1.278 177 W CB -0.356 29.090 29.460 -0.023 0.000 1.154 177 W HN 0.376 nan 8.180 nan 0.000 0.486 178 E N -1.059 119.372 120.200 0.385 0.000 2.110 178 E HA -0.305 4.047 4.350 0.004 0.000 0.193 178 E C 1.927 178.606 176.600 0.132 0.000 0.988 178 E CA 1.757 58.310 56.400 0.255 0.000 0.804 178 E CB -0.614 29.122 29.700 0.061 0.000 0.745 178 E HN 0.394 nan 8.360 nan 0.000 0.458 179 H N 1.253 120.337 119.070 0.025 0.000 2.319 179 H HA -0.136 4.423 4.556 0.004 0.000 0.299 179 H C 1.593 176.943 175.328 0.037 0.000 1.092 179 H CA 2.132 58.184 56.048 0.008 0.000 1.302 179 H CB 0.108 29.875 29.762 0.008 0.000 1.373 179 H HN 0.033 nan 8.280 nan 0.000 0.497 180 D N -0.234 120.200 120.400 0.056 0.000 2.183 180 D HA -0.104 4.538 4.640 0.004 0.000 0.203 180 D C 2.261 178.485 176.300 -0.126 0.000 0.969 180 D CA 0.698 54.673 54.000 -0.041 0.000 0.842 180 D CB -0.280 40.506 40.800 -0.024 0.000 0.957 180 D HN 0.321 nan 8.370 nan 0.000 0.484 181 L N 0.489 121.658 121.223 -0.091 0.000 2.005 181 L HA -0.147 4.196 4.340 0.004 0.000 0.207 181 L C 1.997 178.827 176.870 -0.066 0.000 1.072 181 L CA 1.899 56.691 54.840 -0.079 0.000 0.744 181 L CB -0.559 41.550 42.059 0.082 0.000 0.895 181 L HN -0.006 nan 8.230 nan 0.000 0.433 182 H N -0.579 118.423 119.070 -0.114 0.000 2.421 182 H HA 0.019 4.576 4.556 0.003 0.000 0.298 182 H C 2.153 177.389 175.328 -0.154 0.000 1.087 182 H CA 1.264 57.245 56.048 -0.112 0.000 1.330 182 H CB -0.524 29.190 29.762 -0.079 0.000 1.388 182 H HN 0.494 nan 8.280 nan 0.000 0.526 183 A N 1.054 123.815 122.820 -0.099 0.000 1.930 183 A HA 0.113 4.435 4.320 0.004 0.000 0.217 183 A C 1.819 179.351 177.584 -0.087 0.000 1.175 183 A CA 0.866 52.827 52.037 -0.126 0.000 0.627 183 A CB -0.846 18.034 19.000 -0.200 0.000 0.815 183 A HN 0.449 nan 8.150 nan 0.000 0.443 187 N N 2.087 120.803 118.700 0.026 0.000 2.120 187 N HA -0.004 4.739 4.740 0.004 0.000 0.188 187 N C 1.526 177.081 175.510 0.075 0.000 1.024 187 N CA 1.068 54.167 53.050 0.082 0.000 0.852 187 N CB 0.044 38.660 38.487 0.215 0.000 1.003 187 N HN 0.320 nan 8.380 nan 0.000 0.424 188 I N 0.693 121.301 120.570 0.064 0.000 2.202 188 I HA -0.236 3.936 4.170 0.004 0.000 0.242 188 I C 2.607 178.727 176.117 0.005 0.000 1.091 188 I CA 0.949 62.268 61.300 0.033 0.000 1.368 188 I CB -0.316 37.670 38.000 -0.023 0.000 1.058 188 I HN 0.178 nan 8.210 nan 0.000 0.410 189 Q N 1.131 120.926 119.800 -0.009 0.000 2.124 189 Q HA -0.237 4.106 4.340 0.004 0.000 0.202 189 Q C 1.651 177.651 176.000 0.001 0.000 0.977 189 Q CA 1.867 57.666 55.803 -0.007 0.000 0.850 189 Q CB -0.183 28.547 28.738 -0.014 0.000 0.901 189 Q HN 0.405 nan 8.270 nan 0.000 0.429 190 D N -0.109 120.293 120.400 0.003 0.000 2.117 190 D HA -0.179 4.463 4.640 0.004 0.000 0.197 190 D C 1.585 177.885 176.300 0.000 0.000 0.987 190 D CA 1.344 55.345 54.000 0.003 0.000 0.829 190 D CB -0.199 40.603 40.800 0.004 0.000 0.961 190 D HN 0.535 nan 8.370 nan 0.000 0.460 191 E N 0.236 120.437 120.200 0.001 0.000 2.077 191 E HA -0.137 4.215 4.350 0.004 0.000 0.193 191 E C 2.257 178.857 176.600 -0.000 0.000 0.989 191 E CA 0.562 56.959 56.400 -0.005 0.000 0.800 191 E CB -0.064 29.630 29.700 -0.010 0.000 0.746 191 E HN 0.236 nan 8.360 nan 0.000 0.452 192 I N 1.587 122.160 120.570 0.004 0.000 2.226 192 I HA -0.271 3.902 4.170 0.004 0.000 0.245 192 I C 1.822 177.943 176.117 0.007 0.000 1.100 192 I CA 1.200 62.505 61.300 0.009 0.000 1.374 192 I CB -0.248 37.760 38.000 0.013 0.000 1.057 192 I HN 0.080 nan 8.210 nan 0.000 0.413 193 D N 0.465 120.868 120.400 0.005 0.000 2.178 193 D HA -0.141 4.502 4.640 0.004 0.000 0.202 193 D C 1.947 178.249 176.300 0.002 0.000 0.974 193 D CA 1.063 55.065 54.000 0.004 0.000 0.841 193 D CB -0.082 40.720 40.800 0.003 0.000 0.953 193 D HN 0.215 nan 8.370 nan 0.000 0.478 194 L N 0.400 121.623 121.223 -0.000 0.000 2.130 194 L HA -0.031 4.312 4.340 0.004 0.000 0.200 194 L C 2.003 178.872 176.870 -0.003 0.000 1.075 194 L CA 1.109 55.948 54.840 -0.003 0.000 0.768 194 L CB -0.213 41.842 42.059 -0.007 0.000 0.933 194 L HN 0.028 nan 8.230 nan 0.000 0.451 195 V N -2.727 117.185 119.914 -0.003 0.000 3.644 195 V HA 0.638 4.760 4.120 0.004 0.000 0.267 195 V C 0.867 176.962 176.094 0.002 0.000 1.277 195 V CA 0.195 62.493 62.300 -0.002 0.000 1.096 195 V CB -0.861 30.959 31.823 -0.005 0.000 0.828 195 V HN 0.637 nan 8.190 nan 0.000 0.446 196 G N 0.588 109.391 108.800 0.005 0.000 2.690 196 G HA2 -0.148 3.815 3.960 0.004 0.000 0.686 196 G HA3 -0.148 3.815 3.960 0.004 0.000 0.686 196 G C -0.036 174.873 174.900 0.014 0.000 1.277 196 G CA 0.093 45.198 45.100 0.009 0.000 0.799 196 G HN 0.337 nan 8.290 nan 0.000 0.613 197 E N 0.027 120.239 120.200 0.019 0.000 2.058 197 E HA -0.157 4.195 4.350 0.004 0.000 0.194 197 E C 2.691 179.309 176.600 0.029 0.000 0.997 197 E CA 1.460 57.877 56.400 0.028 0.000 0.801 197 E CB -0.137 29.584 29.700 0.034 0.000 0.746 197 E HN 0.450 nan 8.360 nan 0.000 0.450 198 S N 0.006 115.718 115.700 0.020 0.000 2.383 198 S HA -0.148 4.324 4.470 0.004 0.000 0.229 198 S C 1.883 176.495 174.600 0.020 0.000 1.030 198 S CA 1.214 59.425 58.200 0.018 0.000 1.002 198 S CB -0.047 63.158 63.200 0.008 0.000 0.829 198 S HN 0.350 nan 8.310 nan 0.000 0.467 199 A N 0.261 123.091 122.820 0.016 0.000 2.275 199 A HA 0.678 5.000 4.320 0.004 0.000 0.212 199 A C 0.889 178.483 177.584 0.016 0.000 1.201 199 A CA 0.455 52.500 52.037 0.013 0.000 0.843 199 A CB -0.490 18.513 19.000 0.005 0.000 0.873 199 A HN 0.586 nan 8.150 nan 0.000 0.492 200 A N 0.662 123.495 122.820 0.021 0.000 2.511 200 A HA 0.394 4.717 4.320 0.004 0.000 0.242 200 A C 1.670 179.268 177.584 0.024 0.000 1.069 200 A CA 0.429 52.476 52.037 0.017 0.000 0.763 200 A CB 0.078 19.091 19.000 0.020 0.000 1.001 200 A HN 1.011 nan 8.150 nan 0.000 0.498 201 S N 2.321 118.020 115.700 -0.002 0.000 2.368 201 S HA -0.055 4.418 4.470 0.004 0.000 0.225 201 S C 0.678 175.268 174.600 -0.016 0.000 1.030 201 S CA 0.943 59.140 58.200 -0.005 0.000 0.999 201 S CB -0.278 62.887 63.200 -0.057 0.000 0.844 201 S HN 0.524 nan 8.310 nan 0.000 0.459 202 I N 2.729 123.240 120.570 -0.098 0.000 2.404 202 I HA 0.367 4.539 4.170 0.004 0.000 0.293 202 I C 0.098 176.187 176.117 -0.047 0.000 0.992 202 I CA -1.665 59.461 61.300 -0.290 0.000 1.149 202 I CB 1.093 38.861 38.000 -0.388 0.000 1.315 202 I HN 0.250 nan 8.210 nan 0.000 0.446 203 D N 4.592 125.069 120.400 0.127 0.000 2.648 203 D HA -0.087 4.555 4.640 0.004 0.000 0.229 203 D C 1.066 177.444 176.300 0.130 0.000 1.119 203 D CA 0.359 54.478 54.000 0.197 0.000 0.850 203 D CB 1.227 42.225 40.800 0.330 0.000 1.169 203 D HN 0.718 nan 8.370 nan 0.000 0.489 204 A N 4.586 127.481 122.820 0.124 0.000 2.019 204 A HA -0.249 4.074 4.320 0.004 0.000 0.219 204 A C 1.880 179.548 177.584 0.140 0.000 1.164 204 A CA 0.980 53.077 52.037 0.100 0.000 0.644 204 A CB -0.622 18.432 19.000 0.091 0.000 0.805 204 A HN 0.800 nan 8.150 nan 0.000 0.449 205 Y N 0.775 121.112 120.300 0.063 0.000 2.256 205 Y HA -0.182 4.370 4.550 0.004 0.000 0.288 205 Y C 2.587 178.537 175.900 0.084 0.000 1.155 205 Y CA 0.762 58.911 58.100 0.081 0.000 1.203 205 Y CB -0.580 37.940 38.460 0.100 0.000 0.980 205 Y HN 0.348 nan 8.280 nan 0.000 0.530 206 A N 0.063 122.910 122.820 0.044 0.000 2.042 206 A HA -0.190 4.132 4.320 0.004 0.000 0.222 206 A C 2.309 179.815 177.584 -0.129 0.000 1.167 206 A CA 1.867 53.868 52.037 -0.060 0.000 0.649 206 A CB -1.291 17.661 19.000 -0.080 0.000 0.809 206 A HN 0.535 nan 8.150 nan 0.000 0.457 207 A N -1.496 121.261 122.820 -0.105 0.000 2.238 207 A HA 0.186 4.509 4.320 0.004 0.000 0.208 207 A C 1.981 179.490 177.584 -0.124 0.000 1.177 207 A CA 1.395 53.368 52.037 -0.106 0.000 0.804 207 A CB -0.824 18.140 19.000 -0.059 0.000 0.823 207 A HN 0.413 nan 8.150 nan 0.000 0.482 208 T N 0.827 115.266 114.554 -0.193 0.000 2.652 208 T HA -0.075 4.277 4.350 0.004 0.000 0.267 208 T C 0.655 175.269 174.700 -0.144 0.000 1.039 208 T CA 1.694 63.671 62.100 -0.206 0.000 1.153 208 T CB -0.282 68.298 68.868 -0.480 0.000 0.863 208 T HN 0.889 nan 8.240 nan 0.000 0.428 209 D N -1.626 118.681 120.400 -0.155 0.000 2.742 209 D HA 0.157 4.800 4.640 0.004 0.000 0.262 209 D C -2.961 173.277 176.300 -0.103 0.000 1.240 209 D CA -1.387 52.547 54.000 -0.109 0.000 0.752 209 D CB 0.551 41.313 40.800 -0.064 0.000 1.290 209 D HN -0.151 nan 8.370 nan 0.000 0.420 210 P HA 0.035 nan 4.420 nan 0.000 0.217 210 P C 1.332 178.674 177.300 0.069 0.000 1.150 210 P CA 2.482 65.531 63.100 -0.086 0.000 0.832 210 P CB 0.026 31.675 31.700 -0.086 0.000 0.787 211 A N 0.229 123.106 122.820 0.094 0.000 1.902 211 A HA -0.209 4.113 4.320 0.004 0.000 0.217 211 A C 2.160 179.922 177.584 0.296 0.000 1.181 211 A CA 1.575 53.738 52.037 0.209 0.000 0.623 211 A CB -1.055 18.032 19.000 0.145 0.000 0.818 211 A HN 0.073 nan 8.150 nan 0.000 0.443 212 E N -0.766 119.544 120.200 0.183 0.000 2.152 212 E HA -0.135 4.217 4.350 0.004 0.000 0.192 212 E C 2.101 178.745 176.600 0.073 0.000 0.983 212 E CA 0.965 57.462 56.400 0.162 0.000 0.818 212 E CB -1.049 28.582 29.700 -0.114 0.000 0.758 212 E HN 0.624 nan 8.360 nan 0.000 0.467 213 C N 0.637 119.954 119.300 0.028 0.000 2.432 213 C HA -0.162 4.300 4.460 0.004 0.000 0.277 213 C C 2.568 177.631 174.990 0.123 0.000 1.249 213 C CA 0.701 59.721 59.018 0.003 0.000 1.725 213 C CB -1.335 26.363 27.740 -0.071 0.000 2.028 213 C HN 0.410 nan 8.230 nan 0.000 0.477 214 F N 2.174 122.175 119.950 0.085 0.000 2.095 214 F HA -0.010 4.519 4.527 0.004 0.000 0.298 214 F C 2.224 178.117 175.800 0.154 0.000 1.104 214 F CA 1.826 59.948 58.000 0.203 0.000 1.232 214 F CB -0.861 38.241 39.000 0.170 0.000 0.987 214 F HN 0.245 nan 8.300 nan 0.000 0.475 215 A N -0.213 122.481 122.820 -0.211 0.000 1.898 215 A HA -0.086 4.236 4.320 0.004 0.000 0.216 215 A C 2.332 179.763 177.584 -0.255 0.000 1.181 215 A CA 1.932 53.628 52.037 -0.568 0.000 0.620 215 A CB -1.342 16.900 19.000 -1.263 0.000 0.819 215 A HN 0.267 nan 8.150 nan 0.000 0.442 216 V N 0.117 120.035 119.914 0.007 0.000 2.307 216 V HA -0.226 3.896 4.120 0.004 0.000 0.245 216 V C 2.526 178.773 176.094 0.254 0.000 1.045 216 V CA 1.828 64.266 62.300 0.231 0.000 1.024 216 V CB -0.764 31.220 31.823 0.269 0.000 0.651 216 V HN 0.554 nan 8.190 nan 0.000 0.449 217 L N -0.143 121.145 121.223 0.107 0.000 2.191 217 L HA -0.139 4.204 4.340 0.004 0.000 0.212 217 L C 2.580 179.726 176.870 0.459 0.000 1.103 217 L CA 1.309 56.184 54.840 0.058 0.000 0.769 217 L CB -0.505 41.355 42.059 -0.333 0.000 0.908 217 L HN 0.328 nan 8.230 nan 0.000 0.438 218 S N -0.336 115.592 115.700 0.380 0.000 2.382 218 S HA -0.177 4.295 4.470 0.004 0.000 0.228 218 S C 1.756 176.589 174.600 0.389 0.000 1.027 218 S CA 1.147 59.569 58.200 0.368 0.000 0.991 218 S CB -0.135 63.040 63.200 -0.042 0.000 0.823 218 S HN 0.479 nan 8.310 nan 0.000 0.469 219 E N 0.111 120.469 120.200 0.262 0.000 2.058 219 E HA -0.182 4.170 4.350 0.004 0.000 0.194 219 E C 1.753 178.483 176.600 0.217 0.000 0.997 219 E CA 1.404 57.910 56.400 0.176 0.000 0.801 219 E CB -0.294 29.426 29.700 0.033 0.000 0.746 219 E HN 0.563 nan 8.360 nan 0.000 0.450 220 Y N -0.299 120.152 120.300 0.251 0.000 2.242 220 Y HA -0.198 4.355 4.550 0.004 0.000 0.291 220 Y C 2.084 178.223 175.900 0.398 0.000 1.137 220 Y CA 1.134 59.408 58.100 0.290 0.000 1.181 220 Y CB -0.420 38.194 38.460 0.258 0.000 0.989 220 Y HN 0.071 nan 8.280 nan 0.000 0.527 221 F N -0.588 119.660 119.950 0.496 0.000 2.091 221 F HA -0.289 4.240 4.527 0.004 0.000 0.299 221 F C 1.650 177.376 175.800 -0.123 0.000 1.103 221 F CA 1.717 59.840 58.000 0.205 0.000 1.228 221 F CB -0.548 38.448 39.000 -0.007 0.000 0.984 221 F HN -0.031 nan 8.300 nan 0.000 0.477 222 F N -0.557 119.500 119.950 0.177 0.000 2.473 222 F HA 0.015 4.544 4.527 0.004 0.000 0.294 222 F C 2.641 178.447 175.800 0.010 0.000 1.103 222 F CA 0.963 58.971 58.000 0.013 0.000 1.442 222 F CB -0.711 38.295 39.000 0.010 0.000 1.097 222 F HN 0.065 nan 8.300 nan 0.000 0.547 223 S N -0.904 114.899 115.700 0.173 0.000 2.514 223 S HA 0.492 4.964 4.470 0.004 0.000 0.223 223 S C 1.032 175.655 174.600 0.038 0.000 1.046 223 S CA 0.282 58.529 58.200 0.078 0.000 0.914 223 S CB 0.281 63.483 63.200 0.003 0.000 0.807 223 S HN 0.063 nan 8.310 nan 0.000 0.497 224 A N 2.031 124.883 122.820 0.054 0.000 3.415 224 A HA 0.568 4.890 4.320 0.004 0.000 0.244 224 A C -1.969 175.721 177.584 0.177 0.000 0.988 224 A CA -0.935 51.151 52.037 0.082 0.000 0.991 224 A CB 0.551 19.570 19.000 0.032 0.000 1.240 224 A HN 0.288 nan 8.150 nan 0.000 0.541 225 P HA -0.213 nan 4.420 nan 0.000 0.220 225 P C 1.285 178.507 177.300 -0.131 0.000 1.148 225 P CA 1.494 64.625 63.100 0.052 0.000 0.803 225 P CB 0.188 31.872 31.700 -0.027 0.000 0.782 226 E N 0.865 121.006 120.200 -0.099 0.000 2.267 226 E HA -0.168 4.184 4.350 0.004 0.000 0.197 226 E C 1.861 178.416 176.600 -0.075 0.000 0.998 226 E CA 1.074 57.396 56.400 -0.130 0.000 0.830 226 E CB -1.238 28.409 29.700 -0.088 0.000 0.751 226 E HN 0.335 nan 8.360 nan 0.000 0.491 227 L N -0.897 120.357 121.223 0.052 0.000 2.375 227 L HA 0.080 4.423 4.340 0.004 0.000 0.215 227 L C 2.227 179.148 176.870 0.084 0.000 1.108 227 L CA 0.200 55.086 54.840 0.077 0.000 0.830 227 L CB -0.248 41.937 42.059 0.210 0.000 0.959 227 L HN 0.011 nan 8.230 nan 0.000 0.457 228 F N 1.068 120.998 119.950 -0.032 0.000 2.222 228 F HA 0.138 4.668 4.527 0.005 0.000 0.285 228 F C 2.447 178.157 175.800 -0.151 0.000 1.068 228 F CA 0.794 58.823 58.000 0.048 0.000 1.265 228 F CB -0.686 38.481 39.000 0.278 0.000 1.087 228 F HN -0.059 nan 8.300 nan 0.000 0.511 229 A N 1.704 124.291 122.820 -0.389 0.000 1.873 229 A HA -0.157 4.165 4.320 0.004 0.000 0.218 229 A C -0.285 177.038 177.584 -0.435 0.000 1.193 229 A CA 2.227 53.668 52.037 -0.994 0.000 0.629 229 A CB -2.451 15.356 19.000 -1.989 0.000 0.826 229 A HN 0.396 nan 8.150 nan 0.000 0.447 230 P HA -0.108 nan 4.420 nan 0.000 0.221 230 P C 1.502 178.670 177.300 -0.221 0.000 1.150 230 P CA 1.336 64.295 63.100 -0.235 0.000 0.800 230 P CB -0.104 31.472 31.700 -0.207 0.000 0.787 231 R N -1.381 118.946 120.500 -0.289 0.000 2.140 231 R HA 0.105 4.448 4.340 0.004 0.000 0.213 231 R C 0.127 175.985 176.300 -0.738 0.000 1.059 231 R CA 0.688 56.442 56.100 -0.578 0.000 1.000 231 R CB 0.129 29.951 30.300 -0.796 0.000 0.910 231 R HN 0.052 nan 8.270 nan 0.000 0.455 232 F N -0.016 119.982 119.950 0.080 0.000 2.622 232 F HA 0.400 4.930 4.527 0.004 0.000 0.338 232 F C -2.041 173.873 175.800 0.190 0.000 1.334 232 F CA -2.644 55.427 58.000 0.118 0.000 1.179 232 F CB 1.761 40.832 39.000 0.119 0.000 1.471 232 F HN -0.100 nan 8.300 nan 0.000 0.576 233 P HA -0.173 nan 4.420 nan 0.000 0.217 233 P C 1.674 179.119 177.300 0.242 0.000 1.150 233 P CA 1.668 64.879 63.100 0.185 0.000 0.832 233 P CB 0.359 32.109 31.700 0.082 0.000 0.787 234 A N -0.578 122.359 122.820 0.195 0.000 1.873 234 A HA -0.152 4.171 4.320 0.004 0.000 0.215 234 A C 2.157 179.823 177.584 0.138 0.000 1.186 234 A CA 1.370 53.498 52.037 0.152 0.000 0.616 234 A CB -1.660 17.414 19.000 0.124 0.000 0.823 234 A HN 0.129 nan 8.150 nan 0.000 0.442 235 L N -0.700 120.614 121.223 0.152 0.000 2.046 235 L HA -0.140 4.202 4.340 0.004 0.000 0.208 235 L C 2.285 179.211 176.870 0.094 0.000 1.077 235 L CA 1.893 56.766 54.840 0.056 0.000 0.747 235 L CB -0.732 41.322 42.059 -0.009 0.000 0.896 235 L HN 0.712 nan 8.230 nan 0.000 0.432 236 W N 0.348 121.645 121.300 -0.006 0.000 2.318 236 W HA -0.344 4.318 4.660 0.004 0.000 0.313 236 W C 2.327 178.833 176.519 -0.023 0.000 1.221 236 W CA 2.173 59.349 57.345 -0.282 0.000 1.266 236 W CB -0.401 28.910 29.460 -0.248 0.000 1.150 236 W HN 0.400 nan 8.180 nan 0.000 0.496 237 Q N 0.320 120.193 119.800 0.121 0.000 2.124 237 Q HA -0.215 4.128 4.340 0.004 0.000 0.202 237 Q C 2.477 178.517 176.000 0.066 0.000 0.977 237 Q CA 1.895 57.736 55.803 0.063 0.000 0.850 237 Q CB -0.207 28.616 28.738 0.141 0.000 0.901 237 Q HN 0.269 nan 8.270 nan 0.000 0.429 238 R N -0.753 119.802 120.500 0.091 0.000 2.081 238 R HA -0.127 4.215 4.340 0.004 0.000 0.235 238 R C 2.096 178.575 176.300 0.299 0.000 1.131 238 R CA 1.349 57.548 56.100 0.164 0.000 0.960 238 R CB -0.248 30.029 30.300 -0.038 0.000 0.856 238 R HN 0.255 nan 8.270 nan 0.000 0.436 239 F N 0.482 120.347 119.950 -0.142 0.000 2.134 239 F HA -0.219 4.310 4.527 0.003 0.000 0.299 239 F C 2.587 178.234 175.800 -0.255 0.000 1.097 239 F CA 0.587 58.465 58.000 -0.203 0.000 1.264 239 F CB -0.913 37.706 39.000 -0.635 0.000 1.001 239 F HN 0.036 nan 8.300 nan 0.000 0.479 240 C N -1.134 118.105 119.300 -0.101 0.000 2.413 240 C HA -0.253 4.209 4.460 0.004 0.000 0.276 240 C C 2.774 177.808 174.990 0.074 0.000 1.248 240 C CA 1.663 60.673 59.018 -0.013 0.000 1.742 240 C CB -1.480 26.168 27.740 -0.153 0.000 2.017 240 C HN 0.541 nan 8.230 nan 0.000 0.481 241 H N -1.013 118.082 119.070 0.042 0.000 2.395 241 H HA -0.096 4.462 4.556 0.004 0.000 0.299 241 H C 1.892 177.245 175.328 0.042 0.000 1.070 241 H CA 1.778 57.861 56.048 0.058 0.000 1.356 241 H CB -0.217 29.604 29.762 0.099 0.000 1.401 241 H HN 0.479 nan 8.280 nan 0.000 0.524 242 F N -0.301 119.679 119.950 0.049 0.000 2.098 242 F HA -0.128 4.402 4.527 0.005 0.000 0.294 242 F C 1.339 176.943 175.800 -0.328 0.000 1.107 242 F CA 1.151 59.059 58.000 -0.154 0.000 1.234 242 F CB -0.676 38.206 39.000 -0.196 0.000 1.002 242 F HN 0.118 nan 8.300 nan 0.000 0.472 243 Y N 0.768 120.845 120.300 -0.370 0.000 2.509 243 Y HA 0.089 4.642 4.550 0.004 0.000 0.293 243 Y C 0.913 176.650 175.900 -0.271 0.000 1.133 243 Y CA 1.034 58.901 58.100 -0.389 0.000 1.283 243 Y CB -0.374 38.036 38.460 -0.084 0.000 1.001 243 Y HN 0.059 nan 8.280 nan 0.000 0.555 244 R N 0.453 120.887 120.500 -0.109 0.000 3.525 244 R HA -0.228 4.115 4.340 0.004 0.000 0.276 244 R C -0.732 175.576 176.300 0.013 0.000 1.116 244 R CA 0.585 56.626 56.100 -0.100 0.000 0.745 244 R CB -2.456 27.735 30.300 -0.182 0.000 1.185 244 R HN 0.425 nan 8.270 nan 0.000 0.454 245 Q N -0.162 119.700 119.800 0.103 0.000 2.416 245 Q HA 0.321 4.663 4.340 0.004 0.000 0.281 245 Q C -1.363 174.680 176.000 0.071 0.000 1.067 245 Q CA -0.969 54.903 55.803 0.114 0.000 0.809 245 Q CB 2.484 31.351 28.738 0.215 0.000 1.418 245 Q HN 0.040 nan 8.270 nan 0.000 0.411 246 D N 1.596 121.988 120.400 -0.014 0.000 2.375 246 D HA 0.290 4.933 4.640 0.004 0.000 0.259 246 D C -2.198 174.047 176.300 -0.091 0.000 1.235 246 D CA -1.921 52.039 54.000 -0.067 0.000 0.924 246 D CB 1.625 42.452 40.800 0.044 0.000 1.143 246 D HN 0.121 nan 8.370 nan 0.000 0.529 247 P HA -0.022 nan 4.420 nan 0.000 0.225 247 P C 1.440 178.697 177.300 -0.071 0.000 1.156 247 P CA 0.098 63.082 63.100 -0.195 0.000 0.787 247 P CB 0.583 32.025 31.700 -0.431 0.000 0.802 248 L N -0.181 121.065 121.223 0.039 0.000 2.068 248 L HA 0.045 4.387 4.340 0.004 0.000 0.204 248 L C 2.240 179.086 176.870 -0.039 0.000 1.076 248 L CA 1.676 56.498 54.840 -0.029 0.000 0.753 248 L CB -1.492 40.516 42.059 -0.084 0.000 0.910 248 L HN -0.133 nan 8.230 nan 0.000 0.439 249 A N -0.561 122.273 122.820 0.024 0.000 1.972 249 A HA -0.246 4.076 4.320 0.004 0.000 0.219 249 A C 2.511 180.086 177.584 -0.015 0.000 1.169 249 A CA 1.735 53.777 52.037 0.009 0.000 0.635 249 A CB -0.657 18.369 19.000 0.044 0.000 0.810 249 A HN 0.475 nan 8.150 nan 0.000 0.446 250 R N -0.204 120.285 120.500 -0.018 0.000 2.115 250 R HA -0.043 4.300 4.340 0.004 0.000 0.230 250 R C 1.655 177.922 176.300 -0.056 0.000 1.111 250 R CA 1.050 57.145 56.100 -0.009 0.000 0.976 250 R CB -0.213 30.097 30.300 0.016 0.000 0.870 250 R HN 0.448 nan 8.270 nan 0.000 0.445 251 R N -0.422 119.979 120.500 -0.165 0.000 2.366 251 R HA -0.042 4.301 4.340 0.004 0.000 0.201 251 R C 2.001 178.189 176.300 -0.188 0.000 1.057 251 R CA 0.842 56.730 56.100 -0.353 0.000 1.086 251 R CB -0.022 30.017 30.300 -0.435 0.000 0.914 251 R HN 0.267 nan 8.270 nan 0.000 0.476 252 R N 0.821 121.267 120.500 -0.089 0.000 2.167 252 R HA 0.135 4.478 4.340 0.004 0.000 0.201 252 R C 1.164 177.454 176.300 -0.018 0.000 1.024 252 R CA 1.197 57.268 56.100 -0.049 0.000 1.053 252 R CB -0.199 30.081 30.300 -0.033 0.000 0.987 252 R HN 0.376 nan 8.270 nan 0.000 0.493 253 E N 0.000 120.200 120.200 -0.001 0.000 2.725 253 E HA 0.000 4.352 4.350 0.004 0.000 0.291 253 E CA 0.000 56.411 56.400 0.019 0.000 0.976 253 E CB 0.000 29.711 29.700 0.018 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440