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 3q08_1_M DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.665 176.600 0.108 0.000 0.988 8 K CA 0.000 56.320 56.287 0.056 0.000 0.838 8 K CB 0.000 32.520 32.500 0.033 0.000 1.064 9 I N 3.682 124.316 120.570 0.106 0.000 2.517 9 I HA 0.221 4.391 4.170 -0.000 0.000 0.280 9 I C -0.750 175.409 176.117 0.070 0.000 1.061 9 I CA -0.561 60.820 61.300 0.135 0.000 1.091 9 I CB 1.791 39.846 38.000 0.092 0.000 1.205 9 I HN 0.459 nan 8.210 nan 0.000 0.459 10 E N 5.246 125.491 120.200 0.075 0.000 2.156 10 E HA 0.278 4.628 4.350 -0.000 0.000 0.279 10 E C 0.749 177.364 176.600 0.025 0.000 0.965 10 E CA -0.519 55.905 56.400 0.039 0.000 0.789 10 E CB 2.462 32.185 29.700 0.038 0.000 1.098 10 E HN 0.474 nan 8.360 nan 0.000 0.397 11 R N 2.938 123.439 120.500 0.001 0.000 2.119 11 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 11 R C 1.897 178.192 176.300 -0.008 0.000 1.146 11 R CA 2.148 58.238 56.100 -0.017 0.000 0.962 11 R CB -0.396 29.889 30.300 -0.025 0.000 0.863 11 R HN 0.711 nan 8.270 nan 0.000 0.442 12 G N -1.362 107.441 108.800 0.005 0.000 2.422 12 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 12 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 12 G C 1.211 176.122 174.900 0.019 0.000 1.140 12 G CA 1.170 46.276 45.100 0.010 0.000 0.775 12 G HN 0.377 nan 8.290 nan 0.000 0.545 13 T N 0.590 115.164 114.554 0.034 0.000 2.852 13 T HA 0.061 4.411 4.350 -0.000 0.000 0.256 13 T C 2.252 176.992 174.700 0.067 0.000 1.038 13 T CA 0.559 62.695 62.100 0.059 0.000 1.141 13 T CB -0.043 68.877 68.868 0.086 0.000 0.869 13 T HN 0.193 nan 8.240 nan 0.000 0.439 14 I N 0.692 121.290 120.570 0.046 0.000 2.614 14 I HA 0.031 4.201 4.170 -0.000 0.000 0.258 14 I C 1.310 177.389 176.117 -0.063 0.000 1.189 14 I CA 1.017 62.298 61.300 -0.032 0.000 1.462 14 I CB 0.069 37.976 38.000 -0.155 0.000 1.092 14 I HN 0.187 nan 8.210 nan 0.000 0.442 15 L N -0.493 120.705 121.223 -0.041 0.000 2.591 15 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 15 L C 1.694 178.537 176.870 -0.044 0.000 1.133 15 L CA 0.327 55.136 54.840 -0.052 0.000 0.880 15 L CB -0.160 41.872 42.059 -0.045 0.000 1.033 15 L HN 0.103 nan 8.230 nan 0.000 0.450 16 T N -2.001 112.542 114.554 -0.018 0.000 2.964 16 T HA 0.122 4.472 4.350 -0.000 0.000 0.249 16 T C 0.762 175.464 174.700 0.004 0.000 1.000 16 T CA 0.052 62.150 62.100 -0.004 0.000 0.992 16 T CB 0.514 69.390 68.868 0.014 0.000 1.087 16 T HN 0.171 nan 8.240 nan 0.000 0.489 17 Q N 1.958 121.770 119.800 0.020 0.000 2.227 17 Q HA 0.337 4.677 4.340 -0.000 0.000 0.245 17 Q C -2.516 173.496 176.000 0.020 0.000 0.926 17 Q CA -2.278 53.551 55.803 0.043 0.000 0.895 17 Q CB 1.254 30.061 28.738 0.115 0.000 1.230 17 Q HN 0.182 nan 8.270 nan 0.000 0.450 18 P HA 0.070 nan 4.420 nan 0.000 0.277 18 P C 0.018 177.320 177.300 0.002 0.000 1.240 18 P CA 0.235 63.336 63.100 0.000 0.000 0.798 18 P CB 0.703 32.402 31.700 -0.002 0.000 0.979 19 G N 0.057 108.822 108.800 -0.058 0.000 2.147 19 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.244 19 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.244 19 G C -0.207 174.590 174.900 -0.171 0.000 1.005 19 G CA -0.173 44.855 45.100 -0.120 0.000 0.713 19 G HN 0.524 nan 8.290 nan 0.000 0.515 20 V N 0.808 120.627 119.914 -0.159 0.000 2.427 20 V HA 0.665 4.785 4.120 -0.000 0.000 0.286 20 V C 0.404 176.401 176.094 -0.162 0.000 1.034 20 V CA -0.780 61.430 62.300 -0.151 0.000 0.893 20 V CB 1.110 32.866 31.823 -0.112 0.000 0.982 20 V HN 0.219 nan 8.190 nan 0.000 0.452 21 F N 2.500 122.480 119.950 0.049 0.000 2.384 21 F HA 0.617 5.144 4.527 -0.000 0.000 0.338 21 F C 1.006 176.793 175.800 -0.021 0.000 1.103 21 F CA -0.113 57.921 58.000 0.055 0.000 1.157 21 F CB 1.178 40.191 39.000 0.022 0.000 1.167 21 F HN 0.525 nan 8.300 nan 0.000 0.529 22 G N 1.957 110.786 108.800 0.048 0.000 2.487 22 G HA2 0.557 4.517 3.960 -0.000 0.000 0.314 22 G HA3 0.557 4.517 3.960 -0.000 0.000 0.314 22 G C -1.699 173.084 174.900 -0.196 0.000 1.267 22 G CA -0.580 44.287 45.100 -0.388 0.000 0.937 22 G HN 0.479 nan 8.290 nan 0.000 0.481 23 V N 3.227 122.999 119.914 -0.237 0.000 2.326 23 V HA 0.394 4.514 4.120 -0.000 0.000 0.281 23 V C -0.781 175.221 176.094 -0.153 0.000 1.015 23 V CA -0.654 61.594 62.300 -0.086 0.000 0.823 23 V CB 0.439 32.247 31.823 -0.025 0.000 1.009 23 V HN 0.593 nan 8.190 nan 0.000 0.436 24 F N 2.623 122.575 119.950 0.002 0.000 2.408 24 F HA 0.663 5.190 4.527 -0.000 0.000 0.344 24 F C 0.712 176.571 175.800 0.098 0.000 1.112 24 F CA -0.281 57.782 58.000 0.105 0.000 1.096 24 F CB 1.956 40.983 39.000 0.044 0.000 1.129 24 F HN 0.369 nan 8.300 nan 0.000 0.486 25 T N 3.525 118.290 114.554 0.352 0.000 3.011 25 T HA 0.453 4.803 4.350 -0.000 0.000 0.303 25 T C -0.612 174.205 174.700 0.197 0.000 0.997 25 T CA -0.767 61.424 62.100 0.152 0.000 1.007 25 T CB 1.237 70.155 68.868 0.082 0.000 1.017 25 T HN 0.190 nan 8.240 nan 0.000 0.443 26 M N 3.363 122.967 119.600 0.007 0.000 2.180 26 M HA 0.605 5.085 4.480 -0.000 0.000 0.350 26 M C -0.982 175.201 176.300 -0.195 0.000 1.125 26 M CA -0.829 54.493 55.300 0.036 0.000 1.031 26 M CB 0.163 32.758 32.600 -0.009 0.000 1.623 26 M HN 0.501 nan 8.290 nan 0.000 0.451 27 F N 1.800 121.622 119.950 -0.212 0.000 2.458 27 F HA 0.606 5.133 4.527 -0.000 0.000 0.330 27 F C 0.319 175.922 175.800 -0.327 0.000 1.082 27 F CA -0.676 57.146 58.000 -0.297 0.000 0.995 27 F CB 1.471 40.085 39.000 -0.644 0.000 1.170 27 F HN 0.349 nan 8.300 nan 0.000 0.478 28 K N 4.122 124.591 120.400 0.115 0.000 2.450 28 K HA 0.454 4.774 4.320 -0.000 0.000 0.257 28 K C -1.256 175.395 176.600 0.085 0.000 0.953 28 K CA -0.543 55.743 56.287 -0.003 0.000 0.844 28 K CB 0.987 33.347 32.500 -0.233 0.000 1.103 28 K HN 0.668 nan 8.250 nan 0.000 0.429 29 L N 5.268 126.513 121.223 0.037 0.000 2.534 29 L HA 0.126 4.465 4.340 -0.000 0.000 0.271 29 L C 0.946 177.876 176.870 0.100 0.000 1.178 29 L CA 0.097 54.950 54.840 0.021 0.000 0.907 29 L CB 0.120 42.119 42.059 -0.100 0.000 1.164 29 L HN 0.526 nan 8.230 nan 0.000 0.482 30 R N 4.325 124.910 120.500 0.143 0.000 2.738 30 R HA 0.060 4.400 4.340 -0.000 0.000 0.268 30 R C -1.420 174.996 176.300 0.194 0.000 1.062 30 R CA -1.378 54.819 56.100 0.162 0.000 1.158 30 R CB 0.086 30.481 30.300 0.158 0.000 1.046 30 R HN 0.382 nan 8.270 nan 0.000 0.493 31 P HA -0.136 nan 4.420 nan 0.000 0.220 31 P C 0.152 177.549 177.300 0.162 0.000 1.148 31 P CA 1.176 64.366 63.100 0.149 0.000 0.803 31 P CB 0.064 31.825 31.700 0.102 0.000 0.782 32 D N -1.784 118.711 120.400 0.159 0.000 2.323 32 D HA -0.127 4.513 4.640 -0.000 0.000 0.239 32 D C 1.234 177.649 176.300 0.192 0.000 1.129 32 D CA -0.157 53.924 54.000 0.135 0.000 0.865 32 D CB -0.974 39.883 40.800 0.094 0.000 0.913 32 D HN 0.398 nan 8.370 nan 0.000 0.517 33 W N 1.613 122.939 121.300 0.043 0.000 2.737 33 W HA 0.056 4.716 4.660 0.000 0.000 0.262 33 W C 0.325 176.862 176.519 0.031 0.000 1.282 33 W CA -0.100 57.270 57.345 0.041 0.000 1.386 33 W CB 0.061 29.559 29.460 0.063 0.000 1.099 33 W HN -0.142 nan 8.180 nan 0.000 0.621 34 N N 1.148 119.844 118.700 -0.006 0.000 2.467 34 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 34 N C 1.109 176.538 175.510 -0.134 0.000 1.106 34 N CA 0.832 53.806 53.050 -0.127 0.000 0.892 34 N CB -0.028 38.462 38.487 0.005 0.000 0.969 34 N HN 0.325 nan 8.380 nan 0.000 0.454 35 K N 0.088 120.434 120.400 -0.091 0.000 2.355 35 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 35 K C -0.009 176.534 176.600 -0.096 0.000 1.039 35 K CA -0.050 56.194 56.287 -0.071 0.000 1.075 35 K CB 1.177 33.667 32.500 -0.017 0.000 0.870 35 K HN -0.124 nan 8.250 nan 0.000 0.540 36 V N 4.343 124.169 119.914 -0.147 0.000 2.599 36 V HA 0.021 4.141 4.120 -0.000 0.000 0.300 36 V C -2.273 173.689 176.094 -0.219 0.000 1.034 36 V CA -1.304 60.895 62.300 -0.169 0.000 1.115 36 V CB 0.204 31.910 31.823 -0.195 0.000 0.934 36 V HN 0.090 nan 8.190 nan 0.000 0.485 37 P HA 0.050 nan 4.420 nan 0.000 0.266 37 P C -0.187 177.016 177.300 -0.163 0.000 1.215 37 P CA 0.034 63.056 63.100 -0.131 0.000 0.763 37 P CB 0.512 32.162 31.700 -0.084 0.000 0.806 38 V N 3.575 123.388 119.914 -0.168 0.000 2.555 38 V HA 0.157 4.277 4.120 -0.000 0.000 0.299 38 V C 0.890 176.923 176.094 -0.101 0.000 1.012 38 V CA 2.057 64.268 62.300 -0.149 0.000 1.180 38 V CB -0.983 30.769 31.823 -0.118 0.000 0.887 38 V HN 0.935 nan 8.190 nan 0.000 0.476 39 A N 4.329 127.094 122.820 -0.091 0.000 3.569 39 A HA -0.094 4.226 4.320 -0.000 0.000 0.160 39 A C 1.507 179.060 177.584 -0.052 0.000 1.298 39 A CA 0.688 52.690 52.037 -0.059 0.000 1.175 39 A CB -1.314 17.655 19.000 -0.052 0.000 0.815 39 A HN 0.727 nan 8.150 nan 0.000 0.392 40 E N 0.266 120.430 120.200 -0.060 0.000 2.065 40 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 40 E C 2.083 178.653 176.600 -0.049 0.000 1.016 40 E CA 1.897 58.269 56.400 -0.046 0.000 0.818 40 E CB -0.131 29.538 29.700 -0.052 0.000 0.749 40 E HN 0.519 nan 8.360 nan 0.000 0.453 41 R N -0.011 120.401 120.500 -0.147 0.000 2.117 41 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 41 R C 2.306 178.589 176.300 -0.028 0.000 1.143 41 R CA 1.371 57.346 56.100 -0.208 0.000 0.968 41 R CB 0.039 30.042 30.300 -0.496 0.000 0.863 41 R HN -0.026 nan 8.270 nan 0.000 0.444 42 K N -0.759 119.615 120.400 -0.042 0.000 2.155 42 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 42 K C 1.884 178.494 176.600 0.016 0.000 1.052 42 K CA 1.265 57.548 56.287 -0.007 0.000 0.948 42 K CB -0.314 32.171 32.500 -0.024 0.000 0.728 42 K HN 0.308 nan 8.250 nan 0.000 0.448 43 G N 0.552 109.360 108.800 0.013 0.000 2.679 43 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 43 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 43 G C 1.500 176.424 174.900 0.040 0.000 1.137 43 G CA 0.782 45.894 45.100 0.020 0.000 0.787 43 G HN 0.311 nan 8.290 nan 0.000 0.534 44 A N 0.979 123.844 122.820 0.075 0.000 1.968 44 A HA 0.393 4.713 4.320 -0.000 0.000 0.217 44 A C 2.739 180.361 177.584 0.064 0.000 1.169 44 A CA 1.788 53.886 52.037 0.101 0.000 0.638 44 A CB -0.506 18.630 19.000 0.227 0.000 0.812 44 A HN 0.564 nan 8.150 nan 0.000 0.446 45 A N -0.127 122.723 122.820 0.050 0.000 1.873 45 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 45 A C 1.963 179.560 177.584 0.022 0.000 1.186 45 A CA 2.057 54.105 52.037 0.018 0.000 0.616 45 A CB -0.468 18.532 19.000 0.000 0.000 0.823 45 A HN 0.459 nan 8.150 nan 0.000 0.442 46 E N 0.259 120.472 120.200 0.022 0.000 2.153 46 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 46 E C 1.862 178.481 176.600 0.032 0.000 0.988 46 E CA 1.614 58.027 56.400 0.022 0.000 0.811 46 E CB -0.294 29.415 29.700 0.015 0.000 0.746 46 E HN 0.714 nan 8.360 nan 0.000 0.466 47 E N -0.779 119.443 120.200 0.036 0.000 2.150 47 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 47 E C 1.818 178.458 176.600 0.066 0.000 0.985 47 E CA 1.060 57.484 56.400 0.039 0.000 0.814 47 E CB 0.235 29.949 29.700 0.023 0.000 0.752 47 E HN 0.190 nan 8.360 nan 0.000 0.466 48 V N 1.086 121.052 119.914 0.087 0.000 2.346 48 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 48 V C 2.398 178.576 176.094 0.139 0.000 1.037 48 V CA 1.578 63.969 62.300 0.151 0.000 1.029 48 V CB -0.444 31.483 31.823 0.173 0.000 0.663 48 V HN 0.202 nan 8.190 nan 0.000 0.454 49 K N 0.279 120.729 120.400 0.082 0.000 2.034 49 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 49 K C 2.329 178.981 176.600 0.086 0.000 1.051 49 K CA 1.994 58.320 56.287 0.066 0.000 0.931 49 K CB -0.177 32.343 32.500 0.033 0.000 0.715 49 K HN 0.317 nan 8.250 nan 0.000 0.446 50 K N 0.357 120.804 120.400 0.077 0.000 2.057 50 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 50 K C 2.139 178.812 176.600 0.121 0.000 1.049 50 K CA 1.053 57.386 56.287 0.077 0.000 0.931 50 K CB -0.237 32.295 32.500 0.053 0.000 0.714 50 K HN 0.114 nan 8.250 nan 0.000 0.440 51 L N 1.629 122.944 121.223 0.153 0.000 2.127 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 51 L C 1.859 178.977 176.870 0.414 0.000 1.089 51 L CA 1.519 56.500 54.840 0.235 0.000 0.757 51 L CB -0.200 41.945 42.059 0.143 0.000 0.899 51 L HN 0.127 nan 8.230 nan 0.000 0.434 52 I N -0.965 119.804 120.570 0.332 0.000 2.406 52 I HA -0.209 3.961 4.170 -0.000 0.000 0.249 52 I C 2.298 178.515 176.117 0.167 0.000 1.122 52 I CA 0.979 62.441 61.300 0.271 0.000 1.431 52 I CB -0.309 37.786 38.000 0.159 0.000 1.087 52 I HN 0.283 nan 8.210 nan 0.000 0.424 53 E N 0.949 121.222 120.200 0.122 0.000 2.110 53 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 53 E C 2.094 178.736 176.600 0.070 0.000 0.988 53 E CA 1.057 57.501 56.400 0.073 0.000 0.804 53 E CB -0.083 29.646 29.700 0.049 0.000 0.745 53 E HN 0.346 nan 8.360 nan 0.000 0.458 54 K N 0.595 121.051 120.400 0.095 0.000 2.044 54 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 54 K C 1.134 177.682 176.600 -0.087 0.000 1.049 54 K CA 1.611 57.897 56.287 -0.001 0.000 0.927 54 K CB -0.076 32.427 32.500 0.006 0.000 0.713 54 K HN 0.193 nan 8.250 nan 0.000 0.443 55 H N -0.014 119.121 119.070 0.109 0.000 2.519 55 H HA 0.192 4.748 4.556 -0.000 0.000 0.289 55 H C 0.919 176.255 175.328 0.013 0.000 1.040 55 H CA -0.082 56.017 56.048 0.085 0.000 1.165 55 H CB 0.496 30.360 29.762 0.170 0.000 1.462 55 H HN 0.189 nan 8.280 nan 0.000 0.555 56 K N 0.356 120.804 120.400 0.081 0.000 2.128 56 K HA -0.258 4.062 4.320 -0.000 0.000 0.220 56 K C 0.402 177.021 176.600 0.032 0.000 1.049 56 K CA 2.168 58.475 56.287 0.034 0.000 0.948 56 K CB 0.010 32.522 32.500 0.021 0.000 0.742 56 K HN 0.368 nan 8.250 nan 0.000 0.465 57 D N -1.303 119.122 120.400 0.042 0.000 2.440 57 D HA 0.074 4.714 4.640 -0.000 0.000 0.216 57 D C 0.714 177.061 176.300 0.077 0.000 1.150 57 D CA 0.112 54.143 54.000 0.051 0.000 0.832 57 D CB 0.328 41.150 40.800 0.036 0.000 0.992 57 D HN 0.183 nan 8.370 nan 0.000 0.502 58 N N -0.221 118.535 118.700 0.093 0.000 2.571 58 N HA 0.035 4.775 4.740 -0.000 0.000 0.195 58 N C 0.632 176.181 175.510 0.065 0.000 1.040 58 N CA 0.534 53.658 53.050 0.123 0.000 0.890 58 N CB 1.478 40.103 38.487 0.229 0.000 1.233 58 N HN 0.075 nan 8.380 nan 0.000 0.435 59 V N -0.861 119.048 119.914 -0.009 0.000 3.007 59 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 59 V C -0.781 175.204 176.094 -0.180 0.000 1.120 59 V CA -1.251 60.966 62.300 -0.139 0.000 0.980 59 V CB 2.441 34.098 31.823 -0.277 0.000 1.033 59 V HN -0.063 nan 8.190 nan 0.000 0.429 60 L N 3.508 124.613 121.223 -0.196 0.000 2.265 60 L HA 0.708 5.048 4.340 -0.000 0.000 0.288 60 L C -0.377 176.345 176.870 -0.247 0.000 1.058 60 L CA 0.165 54.892 54.840 -0.188 0.000 0.809 60 L CB 1.264 43.233 42.059 -0.149 0.000 1.179 60 L HN 0.686 nan 8.230 nan 0.000 0.429 61 V N 4.690 124.455 119.914 -0.249 0.000 2.398 61 V HA 0.492 4.611 4.120 -0.000 0.000 0.286 61 V C -0.565 175.419 176.094 -0.183 0.000 1.026 61 V CA -0.696 61.454 62.300 -0.250 0.000 0.868 61 V CB 1.582 33.222 31.823 -0.304 0.000 0.982 61 V HN 0.664 nan 8.190 nan 0.000 0.443 62 D N 3.474 123.765 120.400 -0.182 0.000 2.498 62 D HA 0.638 5.278 4.640 -0.000 0.000 0.247 62 D C -1.112 174.838 176.300 -0.582 0.000 1.070 62 D CA -0.305 53.474 54.000 -0.370 0.000 0.842 62 D CB 2.899 43.537 40.800 -0.270 0.000 1.361 62 D HN 0.344 nan 8.370 nan 0.000 0.484 63 L N 2.676 123.364 121.223 -0.891 0.000 2.401 63 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 63 L C -1.967 174.292 176.870 -1.018 0.000 0.991 63 L CA -0.509 53.734 54.840 -0.995 0.000 0.818 63 L CB 1.609 43.107 42.059 -0.935 0.000 1.321 63 L HN 0.282 nan 8.230 nan 0.000 0.413 64 Y N 4.121 124.082 120.300 -0.565 0.000 2.492 64 Y HA 0.631 5.181 4.550 -0.000 0.000 0.346 64 Y C -0.927 174.878 175.900 -0.159 0.000 0.997 64 Y CA -0.927 56.922 58.100 -0.419 0.000 1.025 64 Y CB 1.990 39.964 38.460 -0.811 0.000 1.263 64 Y HN 0.535 nan 8.280 nan 0.000 0.454 65 L N 2.591 123.937 121.223 0.205 0.000 2.272 65 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 65 L C 0.628 177.656 176.870 0.263 0.000 1.032 65 L CA 0.227 55.196 54.840 0.216 0.000 0.810 65 L CB 1.093 43.249 42.059 0.162 0.000 1.205 65 L HN 0.881 nan 8.230 nan 0.000 0.422 66 T N 0.666 115.383 114.554 0.271 0.000 2.975 66 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 66 T C 0.964 175.754 174.700 0.150 0.000 1.003 66 T CA -0.285 61.953 62.100 0.230 0.000 0.932 66 T CB -0.193 68.828 68.868 0.255 0.000 1.087 66 T HN 0.523 nan 8.240 nan 0.000 0.512 67 R N 1.387 121.976 120.500 0.147 0.000 2.485 67 R HA 0.303 4.643 4.340 -0.000 0.000 0.304 67 R C 1.498 177.851 176.300 0.088 0.000 0.934 67 R CA 1.685 57.848 56.100 0.105 0.000 1.102 67 R CB -0.630 29.740 30.300 0.118 0.000 0.906 67 R HN 0.579 nan 8.270 nan 0.000 0.407 68 G N 3.146 111.983 108.800 0.062 0.000 2.258 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.233 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.233 68 G C 0.466 175.393 174.900 0.046 0.000 1.006 68 G CA 0.234 45.367 45.100 0.054 0.000 0.620 68 G HN 0.554 nan 8.290 nan 0.000 0.511 69 L N -0.099 121.155 121.223 0.053 0.000 2.731 69 L HA 0.456 4.796 4.340 -0.000 0.000 0.240 69 L C 0.145 177.021 176.870 0.011 0.000 1.120 69 L CA 0.140 55.002 54.840 0.036 0.000 0.913 69 L CB 0.482 42.577 42.059 0.059 0.000 1.213 69 L HN 0.043 nan 8.230 nan 0.000 0.515 70 E N -0.597 119.607 120.200 0.007 0.000 2.292 70 E HA 0.268 4.618 4.350 -0.000 0.000 0.272 70 E C 0.103 176.672 176.600 -0.052 0.000 0.881 70 E CA -0.149 56.236 56.400 -0.024 0.000 0.754 70 E CB 2.199 31.887 29.700 -0.019 0.000 1.201 70 E HN -0.164 nan 8.360 nan 0.000 0.425 71 T N 1.281 115.792 114.554 -0.071 0.000 2.701 71 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 71 T C 0.918 175.503 174.700 -0.191 0.000 1.040 71 T CA 1.368 63.408 62.100 -0.100 0.000 1.147 71 T CB -0.052 68.769 68.868 -0.079 0.000 0.865 71 T HN 0.376 nan 8.240 nan 0.000 0.426 72 N N 1.261 119.833 118.700 -0.213 0.000 2.279 72 N HA 0.222 4.962 4.740 -0.000 0.000 0.226 72 N C -0.623 174.679 175.510 -0.346 0.000 1.126 72 N CA -0.347 52.457 53.050 -0.410 0.000 0.846 72 N CB 0.509 38.827 38.487 -0.281 0.000 1.050 72 N HN 0.317 nan 8.380 nan 0.000 0.502 73 S N -1.869 113.713 115.700 -0.197 0.000 2.550 73 S HA 0.356 4.826 4.470 -0.000 0.000 0.270 73 S C -0.498 174.072 174.600 -0.049 0.000 1.145 73 S CA -0.881 57.248 58.200 -0.118 0.000 0.852 73 S CB 2.239 65.420 63.200 -0.031 0.000 1.119 73 S HN -0.132 nan 8.310 nan 0.000 0.465 74 D N 0.070 120.446 120.400 -0.039 0.000 2.394 74 D HA 0.296 4.936 4.640 -0.000 0.000 0.226 74 D C 0.257 176.701 176.300 0.240 0.000 0.990 74 D CA 1.070 55.127 54.000 0.094 0.000 0.902 74 D CB 0.339 41.221 40.800 0.137 0.000 1.038 74 D HN 0.622 nan 8.370 nan 0.000 0.499 75 F N -0.070 119.986 119.950 0.177 0.000 2.711 75 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 75 F C -1.666 174.344 175.800 0.349 0.000 1.141 75 F CA -1.732 56.368 58.000 0.167 0.000 0.941 75 F CB 1.095 40.088 39.000 -0.013 0.000 1.349 75 F HN -0.195 nan 8.300 nan 0.000 0.464 76 F N -0.363 119.782 119.950 0.324 0.000 2.654 76 F HA 0.797 5.324 4.527 -0.000 0.000 0.308 76 F C -2.325 173.660 175.800 0.308 0.000 1.108 76 F CA -1.775 56.410 58.000 0.309 0.000 0.957 76 F CB 1.241 40.376 39.000 0.226 0.000 1.309 76 F HN 0.505 nan 8.300 nan 0.000 0.446 77 F N 2.039 122.248 119.950 0.430 0.000 2.399 77 F HA 0.637 5.164 4.527 -0.000 0.000 0.328 77 F C 0.249 176.154 175.800 0.175 0.000 1.084 77 F CA -0.582 57.524 58.000 0.177 0.000 1.053 77 F CB 1.725 40.798 39.000 0.123 0.000 1.209 77 F HN 0.615 nan 8.300 nan 0.000 0.502 78 R N 4.048 124.659 120.500 0.186 0.000 2.388 78 R HA 0.459 4.799 4.340 -0.000 0.000 0.314 78 R C -1.674 174.488 176.300 -0.230 0.000 0.959 78 R CA -0.546 55.427 56.100 -0.213 0.000 0.851 78 R CB 0.486 30.643 30.300 -0.238 0.000 1.168 78 R HN 0.478 nan 8.270 nan 0.000 0.472 79 I N 3.600 123.996 120.570 -0.289 0.000 2.336 79 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 79 I C -0.399 175.561 176.117 -0.261 0.000 0.991 79 I CA -0.874 60.274 61.300 -0.252 0.000 1.227 79 I CB 1.291 39.175 38.000 -0.192 0.000 1.366 79 I HN 0.588 nan 8.210 nan 0.000 0.466 80 N N 4.249 122.818 118.700 -0.219 0.000 2.361 80 N HA 0.818 5.557 4.740 -0.000 0.000 0.302 80 N C -0.734 174.677 175.510 -0.165 0.000 1.074 80 N CA -0.461 52.492 53.050 -0.162 0.000 0.850 80 N CB 2.418 40.819 38.487 -0.144 0.000 1.228 80 N HN 0.810 nan 8.380 nan 0.000 0.491 81 A N 0.654 123.405 122.820 -0.115 0.000 2.604 81 A HA 0.391 4.711 4.320 -0.000 0.000 0.295 81 A C -1.061 176.493 177.584 -0.050 0.000 1.067 81 A CA -0.603 51.373 52.037 -0.102 0.000 0.683 81 A CB 0.369 19.374 19.000 0.009 0.000 1.281 81 A HN 0.713 nan 8.150 nan 0.000 0.407 82 Y N 0.023 120.416 120.300 0.155 0.000 2.519 82 Y HA 0.137 4.687 4.550 -0.000 0.000 0.287 82 Y C 0.593 176.671 175.900 0.297 0.000 1.128 82 Y CA 0.928 59.147 58.100 0.197 0.000 1.282 82 Y CB 0.513 39.039 38.460 0.109 0.000 1.027 82 Y HN 0.591 nan 8.280 nan 0.000 0.551 83 D N -0.566 120.023 120.400 0.314 0.000 2.492 83 D HA 0.155 4.795 4.640 -0.000 0.000 0.248 83 D C 0.449 176.713 176.300 -0.059 0.000 1.101 83 D CA -0.358 53.724 54.000 0.137 0.000 0.840 83 D CB 1.828 42.691 40.800 0.105 0.000 1.209 83 D HN 0.017 nan 8.370 nan 0.000 0.524 84 L N 4.172 125.142 121.223 -0.422 0.000 2.201 84 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 84 L C 1.986 178.735 176.870 -0.203 0.000 1.105 84 L CA 1.933 56.484 54.840 -0.481 0.000 0.775 84 L CB -0.239 41.331 42.059 -0.816 0.000 0.913 84 L HN 0.540 nan 8.230 nan 0.000 0.440 85 A N -0.448 122.287 122.820 -0.141 0.000 1.908 85 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 85 A C 2.329 179.902 177.584 -0.019 0.000 1.181 85 A CA 2.033 54.031 52.037 -0.065 0.000 0.627 85 A CB -0.456 18.522 19.000 -0.037 0.000 0.818 85 A HN 0.496 nan 8.150 nan 0.000 0.445 86 K N -0.381 120.023 120.400 0.006 0.000 2.057 86 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 86 K C 2.325 178.949 176.600 0.040 0.000 1.050 86 K CA 0.981 57.300 56.287 0.053 0.000 0.935 86 K CB -0.358 32.193 32.500 0.084 0.000 0.715 86 K HN 0.429 nan 8.250 nan 0.000 0.439 87 A N 1.688 124.508 122.820 -0.000 0.000 1.917 87 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 87 A C 2.173 179.767 177.584 0.016 0.000 1.182 87 A CA 1.879 53.910 52.037 -0.010 0.000 0.633 87 A CB -0.629 18.349 19.000 -0.036 0.000 0.819 87 A HN 0.424 nan 8.150 nan 0.000 0.448 88 Q N -0.952 118.844 119.800 -0.007 0.000 2.046 88 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 88 Q C 2.038 178.043 176.000 0.007 0.000 0.975 88 Q CA 2.067 57.868 55.803 -0.003 0.000 0.836 88 Q CB -0.327 28.398 28.738 -0.022 0.000 0.896 88 Q HN 0.611 nan 8.270 nan 0.000 0.428 89 T N 0.818 115.384 114.554 0.019 0.000 2.720 89 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 89 T C 1.298 175.968 174.700 -0.051 0.000 1.037 89 T CA 1.513 63.624 62.100 0.019 0.000 1.144 89 T CB -0.470 68.450 68.868 0.087 0.000 0.864 89 T HN 0.407 nan 8.240 nan 0.000 0.444 90 F N 1.432 121.243 119.950 -0.230 0.000 2.113 90 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 90 F C 2.149 177.802 175.800 -0.245 0.000 1.103 90 F CA 1.022 58.764 58.000 -0.429 0.000 1.248 90 F CB -0.289 38.413 39.000 -0.496 0.000 0.999 90 F HN -0.060 nan 8.300 nan 0.000 0.475 91 M N 0.456 120.020 119.600 -0.059 0.000 2.080 91 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 91 M C 2.319 178.586 176.300 -0.056 0.000 1.068 91 M CA 1.559 56.829 55.300 -0.050 0.000 1.109 91 M CB -1.518 31.127 32.600 0.075 0.000 1.342 91 M HN 0.159 nan 8.290 nan 0.000 0.405 92 R N 0.197 120.662 120.500 -0.058 0.000 2.094 92 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 92 R C 2.156 178.383 176.300 -0.122 0.000 1.137 92 R CA 2.012 58.079 56.100 -0.055 0.000 0.943 92 R CB -0.193 30.084 30.300 -0.037 0.000 0.850 92 R HN 0.510 nan 8.270 nan 0.000 0.433 93 E N -0.680 119.401 120.200 -0.199 0.000 2.077 93 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 93 E C 1.759 178.170 176.600 -0.314 0.000 0.989 93 E CA 1.135 57.396 56.400 -0.231 0.000 0.800 93 E CB -0.220 29.354 29.700 -0.210 0.000 0.746 93 E HN 0.292 nan 8.360 nan 0.000 0.452 94 F N 1.993 121.572 119.950 -0.617 0.000 2.202 94 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 94 F C 1.969 177.580 175.800 -0.315 0.000 1.082 94 F CA 1.408 59.074 58.000 -0.556 0.000 1.313 94 F CB 0.080 38.614 39.000 -0.776 0.000 1.024 94 F HN -0.203 nan 8.300 nan 0.000 0.495 95 R N -0.717 119.552 120.500 -0.385 0.000 2.236 95 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 95 R C 2.024 178.142 176.300 -0.302 0.000 1.036 95 R CA 0.926 56.818 56.100 -0.347 0.000 1.001 95 R CB -0.343 29.943 30.300 -0.024 0.000 0.896 95 R HN 0.173 nan 8.270 nan 0.000 0.464 96 S N -0.015 115.526 115.700 -0.264 0.000 2.603 96 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 96 S C 0.782 175.249 174.600 -0.221 0.000 0.967 96 S CA 0.304 58.389 58.200 -0.191 0.000 0.920 96 S CB 0.239 63.361 63.200 -0.129 0.000 0.773 96 S HN 0.220 nan 8.310 nan 0.000 0.529 97 T N 1.248 115.581 114.554 -0.368 0.000 2.726 97 T HA 0.078 4.428 4.350 -0.000 0.000 0.294 97 T C 1.619 176.176 174.700 -0.237 0.000 1.013 97 T CA 0.202 62.105 62.100 -0.328 0.000 0.996 97 T CB 0.760 69.333 68.868 -0.493 0.000 1.016 97 T HN 0.148 nan 8.240 nan 0.000 0.529 98 T N 1.661 116.144 114.554 -0.118 0.000 2.708 98 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 98 T C 2.115 176.825 174.700 0.016 0.000 1.037 98 T CA 1.598 63.698 62.100 0.001 0.000 1.146 98 T CB -0.301 68.619 68.868 0.087 0.000 0.865 98 T HN 0.479 nan 8.240 nan 0.000 0.435 99 V N 1.573 121.421 119.914 -0.111 0.000 2.261 99 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 99 V C 2.917 178.782 176.094 -0.382 0.000 1.047 99 V CA 1.898 64.001 62.300 -0.328 0.000 1.015 99 V CB -1.705 29.908 31.823 -0.350 0.000 0.642 99 V HN 0.547 nan 8.190 nan 0.000 0.446 100 G N 0.091 108.464 108.800 -0.711 0.000 2.513 100 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 100 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 100 G C 1.641 176.351 174.900 -0.317 0.000 1.160 100 G CA 1.218 45.821 45.100 -0.828 0.000 0.767 100 G HN 0.521 nan 8.290 nan 0.000 0.571 101 K N 0.073 120.345 120.400 -0.212 0.000 2.211 101 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 101 K C 1.319 177.924 176.600 0.008 0.000 1.047 101 K CA 1.261 57.506 56.287 -0.069 0.000 0.935 101 K CB -0.095 32.385 32.500 -0.034 0.000 0.728 101 K HN 0.326 nan 8.250 nan 0.000 0.452 102 N N -0.478 118.233 118.700 0.019 0.000 2.273 102 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 102 N C -1.147 174.404 175.510 0.068 0.000 1.134 102 N CA -0.305 52.808 53.050 0.106 0.000 0.856 102 N CB 1.398 40.063 38.487 0.296 0.000 1.068 102 N HN 0.052 nan 8.380 nan 0.000 0.510 103 A N 0.245 123.109 122.820 0.074 0.000 2.422 103 A HA 0.446 4.766 4.320 -0.000 0.000 0.302 103 A C -1.443 176.321 177.584 0.300 0.000 1.041 103 A CA -0.880 51.261 52.037 0.173 0.000 0.708 103 A CB 1.330 20.446 19.000 0.194 0.000 1.257 103 A HN 0.005 nan 8.150 nan 0.000 0.414 104 D N 1.286 121.871 120.400 0.308 0.000 2.225 104 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 104 D C 0.105 176.563 176.300 0.263 0.000 1.052 104 D CA -0.126 54.036 54.000 0.269 0.000 0.909 104 D CB 1.739 42.656 40.800 0.195 0.000 1.186 104 D HN 0.199 nan 8.370 nan 0.000 0.431 105 V N 2.311 122.229 119.914 0.007 0.000 2.521 105 V HA -0.018 4.102 4.120 -0.000 0.000 0.286 105 V C 0.643 176.609 176.094 -0.214 0.000 1.034 105 V CA 0.323 62.465 62.300 -0.264 0.000 1.045 105 V CB 0.205 31.844 31.823 -0.307 0.000 0.974 105 V HN 0.510 nan 8.190 nan 0.000 0.480 106 F N 1.104 120.930 119.950 -0.207 0.000 2.712 106 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 106 F C 1.144 176.872 175.800 -0.120 0.000 1.114 106 F CA 0.213 58.138 58.000 -0.126 0.000 1.305 106 F CB 0.806 39.750 39.000 -0.093 0.000 1.086 106 F HN 0.394 nan 8.300 nan 0.000 0.599 107 E N -0.289 119.903 120.200 -0.013 0.000 2.335 107 E HA 0.379 4.729 4.350 -0.000 0.000 0.280 107 E C -1.231 175.332 176.600 -0.062 0.000 0.918 107 E CA -0.191 56.187 56.400 -0.037 0.000 0.765 107 E CB 2.445 32.129 29.700 -0.026 0.000 1.218 107 E HN -0.191 nan 8.360 nan 0.000 0.425 108 T N 2.489 117.018 114.554 -0.042 0.000 2.921 108 T HA 0.606 4.955 4.350 -0.000 0.000 0.297 108 T C -0.430 174.283 174.700 0.021 0.000 1.013 108 T CA -0.550 61.546 62.100 -0.005 0.000 0.990 108 T CB 0.901 69.752 68.868 -0.028 0.000 1.023 108 T HN 0.206 nan 8.240 nan 0.000 0.447 109 L N 2.798 124.068 121.223 0.079 0.000 2.404 109 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 109 L C -0.660 176.289 176.870 0.131 0.000 0.980 109 L CA -1.013 53.869 54.840 0.068 0.000 0.836 109 L CB 1.875 43.931 42.059 -0.004 0.000 1.238 109 L HN 0.368 nan 8.230 nan 0.000 0.408 110 V N 2.039 122.006 119.914 0.089 0.000 2.472 110 V HA 0.928 5.048 4.120 -0.000 0.000 0.290 110 V C 0.480 176.655 176.094 0.134 0.000 1.037 110 V CA -0.239 62.125 62.300 0.107 0.000 0.908 110 V CB 1.574 33.443 31.823 0.077 0.000 0.985 110 V HN 0.892 nan 8.190 nan 0.000 0.454 111 G N 2.180 111.088 108.800 0.180 0.000 2.623 111 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 111 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 111 G C -2.089 172.995 174.900 0.306 0.000 1.437 111 G CA -0.475 44.766 45.100 0.235 0.000 0.798 111 G HN 0.684 nan 8.290 nan 0.000 0.488 112 V N -0.425 119.662 119.914 0.288 0.000 2.841 112 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 112 V C 0.081 176.307 176.094 0.220 0.000 1.090 112 V CA -0.464 61.900 62.300 0.107 0.000 0.930 112 V CB 2.238 33.887 31.823 -0.290 0.000 1.014 112 V HN 0.920 nan 8.190 nan 0.000 0.425 113 T N 6.712 121.339 114.554 0.122 0.000 2.870 113 T HA 0.356 4.706 4.350 -0.000 0.000 0.300 113 T C -0.329 174.411 174.700 0.068 0.000 0.989 113 T CA 0.196 62.339 62.100 0.072 0.000 1.139 113 T CB 0.125 68.971 68.868 -0.038 0.000 0.920 113 T HN 0.668 nan 8.240 nan 0.000 0.537 114 K N 3.258 123.742 120.400 0.140 0.000 2.444 114 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 114 K C -2.404 174.198 176.600 0.003 0.000 0.993 114 K CA -2.030 54.246 56.287 -0.018 0.000 0.847 114 K CB 1.244 33.580 32.500 -0.273 0.000 1.340 114 K HN 0.340 nan 8.250 nan 0.000 0.446 115 P HA 0.078 nan 4.420 nan 0.000 0.272 115 P C -0.452 176.841 177.300 -0.011 0.000 1.240 115 P CA -0.302 62.789 63.100 -0.014 0.000 0.791 115 P CB 0.440 32.125 31.700 -0.025 0.000 0.978 116 L N 2.187 123.415 121.223 0.009 0.000 2.525 116 L HA -0.008 4.332 4.340 -0.000 0.000 0.278 116 L C 1.727 178.569 176.870 -0.046 0.000 1.218 116 L CA 0.169 55.020 54.840 0.019 0.000 0.878 116 L CB -0.241 41.843 42.059 0.041 0.000 1.127 116 L HN 0.358 nan 8.230 nan 0.000 0.492 117 N N 1.288 119.920 118.700 -0.112 0.000 2.432 117 N HA -0.027 4.713 4.740 -0.000 0.000 0.174 117 N C 0.909 176.155 175.510 -0.440 0.000 1.037 117 N CA 1.023 53.863 53.050 -0.350 0.000 0.892 117 N CB 0.311 38.449 38.487 -0.582 0.000 1.049 117 N HN 0.550 nan 8.380 nan 0.000 0.442 118 Y N 0.006 120.343 120.300 0.062 0.000 2.678 118 Y HA 0.349 4.899 4.550 -0.000 0.000 0.274 118 Y C 0.869 176.793 175.900 0.040 0.000 1.114 118 Y CA -0.188 57.941 58.100 0.047 0.000 1.274 118 Y CB 0.356 38.844 38.460 0.048 0.000 1.438 118 Y HN -0.164 nan 8.280 nan 0.000 0.493 119 I N 2.142 122.840 120.570 0.212 0.000 3.184 119 I HA 0.160 4.330 4.170 -0.000 0.000 0.311 119 I C 0.426 176.600 176.117 0.094 0.000 1.243 119 I CA -0.376 61.008 61.300 0.140 0.000 1.393 119 I CB -1.913 36.168 38.000 0.135 0.000 1.471 119 I HN 0.078 nan 8.210 nan 0.000 0.540 120 S N 0.440 116.186 115.700 0.076 0.000 2.713 120 S HA 0.406 4.876 4.470 -0.000 0.000 0.283 120 S C 1.147 175.774 174.600 0.045 0.000 1.161 120 S CA -0.683 57.547 58.200 0.050 0.000 0.999 120 S CB 2.236 65.455 63.200 0.032 0.000 1.039 120 S HN 0.296 nan 8.310 nan 0.000 0.548 121 K N 0.119 120.540 120.400 0.035 0.000 2.103 121 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 121 K C 1.133 177.750 176.600 0.029 0.000 1.048 121 K CA 1.832 58.138 56.287 0.031 0.000 0.930 121 K CB -0.234 32.282 32.500 0.026 0.000 0.716 121 K HN 0.613 nan 8.250 nan 0.000 0.444 122 D N -0.175 120.240 120.400 0.026 0.000 2.162 122 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 122 D C 1.535 177.852 176.300 0.028 0.000 0.967 122 D CA 1.084 55.098 54.000 0.022 0.000 0.840 122 D CB 0.275 41.084 40.800 0.016 0.000 0.972 122 D HN 0.156 nan 8.370 nan 0.000 0.482 123 K N -0.698 119.725 120.400 0.038 0.000 2.242 123 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 123 K C 0.576 177.210 176.600 0.056 0.000 1.050 123 K CA 0.272 56.588 56.287 0.049 0.000 0.981 123 K CB 0.649 33.187 32.500 0.064 0.000 0.795 123 K HN -0.167 nan 8.250 nan 0.000 0.477 124 S N 1.039 116.774 115.700 0.058 0.000 2.512 124 S HA 0.203 4.673 4.470 -0.000 0.000 0.161 124 S C -2.261 172.369 174.600 0.049 0.000 1.383 124 S CA -1.237 56.997 58.200 0.057 0.000 1.248 124 S CB 0.627 63.871 63.200 0.073 0.000 1.488 124 S HN -0.070 nan 8.310 nan 0.000 0.382 125 P HA -0.071 nan 4.420 nan 0.000 0.217 125 P C 1.546 178.867 177.300 0.036 0.000 1.148 125 P CA 1.527 64.648 63.100 0.035 0.000 0.828 125 P CB -0.199 31.518 31.700 0.028 0.000 0.783 126 G N -0.077 108.744 108.800 0.035 0.000 2.396 126 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 126 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 126 G C 1.634 176.557 174.900 0.039 0.000 1.166 126 G CA 0.254 45.373 45.100 0.033 0.000 0.793 126 G HN 0.223 nan 8.290 nan 0.000 0.533 127 L N 0.666 121.917 121.223 0.047 0.000 2.240 127 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 127 L C 2.580 179.488 176.870 0.063 0.000 1.106 127 L CA 0.499 55.373 54.840 0.056 0.000 0.793 127 L CB -0.257 41.840 42.059 0.064 0.000 0.927 127 L HN 0.237 nan 8.230 nan 0.000 0.446 128 N N 0.586 119.322 118.700 0.060 0.000 2.149 128 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 128 N C 1.801 177.341 175.510 0.051 0.000 1.019 128 N CA 1.470 54.555 53.050 0.059 0.000 0.857 128 N CB 0.216 38.735 38.487 0.053 0.000 0.997 128 N HN 0.355 nan 8.380 nan 0.000 0.426 129 A N 0.563 123.409 122.820 0.044 0.000 1.873 129 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 129 A C 2.381 179.990 177.584 0.042 0.000 1.186 129 A CA 1.747 53.808 52.037 0.039 0.000 0.616 129 A CB -1.381 17.638 19.000 0.032 0.000 0.823 129 A HN 0.436 nan 8.150 nan 0.000 0.442 130 G N 0.176 109.003 108.800 0.044 0.000 2.491 130 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 130 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 130 G C 1.516 176.450 174.900 0.056 0.000 1.180 130 G CA 1.422 46.549 45.100 0.046 0.000 0.774 130 G HN 0.523 nan 8.290 nan 0.000 0.562 131 L N 1.655 122.918 121.223 0.066 0.000 1.933 131 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 131 L C 3.135 180.047 176.870 0.070 0.000 1.078 131 L CA 3.267 58.153 54.840 0.077 0.000 0.773 131 L CB -0.932 41.177 42.059 0.084 0.000 0.890 131 L HN 0.347 nan 8.230 nan 0.000 0.434 132 S N -1.351 114.386 115.700 0.061 0.000 2.500 132 S HA -0.057 4.413 4.470 -0.000 0.000 0.239 132 S C 0.862 175.493 174.600 0.050 0.000 0.989 132 S CA 0.502 58.735 58.200 0.055 0.000 0.951 132 S CB -1.064 62.164 63.200 0.047 0.000 0.759 132 S HN 0.638 nan 8.310 nan 0.000 0.523 133 S N 0.406 116.135 115.700 0.048 0.000 2.130 133 S HA 0.834 5.304 4.470 -0.000 0.000 0.165 133 S C -0.434 174.190 174.600 0.040 0.000 1.677 133 S CA -0.240 57.985 58.200 0.042 0.000 1.227 133 S CB 0.592 63.812 63.200 0.034 0.000 1.115 133 S HN 0.947 nan 8.310 nan 0.000 0.452 134 A N 1.112 123.961 122.820 0.048 0.000 2.599 134 A HA 0.850 5.170 4.320 -0.000 0.000 0.294 134 A C -0.580 177.043 177.584 0.065 0.000 1.055 134 A CA -0.594 51.469 52.037 0.044 0.000 0.683 134 A CB 1.366 20.385 19.000 0.032 0.000 1.278 134 A HN 0.687 nan 8.150 nan 0.000 0.412 135 T N -0.372 114.221 114.554 0.065 0.000 2.906 135 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 135 T C -1.000 173.771 174.700 0.118 0.000 1.061 135 T CA -0.310 61.850 62.100 0.100 0.000 1.000 135 T CB 0.918 69.837 68.868 0.084 0.000 1.103 135 T HN 1.050 nan 8.240 nan 0.000 0.486 136 Y N 2.686 123.017 120.300 0.052 0.000 2.620 136 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 136 Y C 0.193 176.118 175.900 0.042 0.000 1.186 136 Y CA 0.884 59.017 58.100 0.055 0.000 1.467 136 Y CB 0.359 38.859 38.460 0.066 0.000 1.262 136 Y HN 0.604 nan 8.280 nan 0.000 0.550 137 S N 3.491 118.903 115.700 -0.481 0.000 2.599 137 S HA 0.743 5.213 4.470 -0.000 0.000 0.287 137 S C -0.064 174.327 174.600 -0.350 0.000 1.105 137 S CA -0.269 57.772 58.200 -0.265 0.000 0.899 137 S CB 1.473 64.576 63.200 -0.161 0.000 1.100 137 S HN 1.387 nan 8.310 nan 0.000 0.482 138 G N 2.845 111.582 108.800 -0.105 0.000 2.645 138 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 138 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 138 G C -2.897 172.045 174.900 0.070 0.000 1.322 138 G CA -0.632 44.443 45.100 -0.042 0.000 0.898 138 G HN 0.611 nan 8.290 nan 0.000 0.573 139 P HA 0.500 nan 4.420 nan 0.000 0.272 139 P C 0.248 177.664 177.300 0.193 0.000 1.230 139 P CA 0.544 63.709 63.100 0.107 0.000 0.788 139 P CB 0.321 32.060 31.700 0.065 0.000 0.949 140 A N 3.678 126.568 122.820 0.117 0.000 2.546 140 A HA 0.249 4.569 4.320 -0.000 0.000 0.243 140 A C -1.770 175.841 177.584 0.044 0.000 1.063 140 A CA -0.835 51.245 52.037 0.071 0.000 0.757 140 A CB -1.405 17.599 19.000 0.007 0.000 0.991 140 A HN 0.436 nan 8.150 nan 0.000 0.503 141 P HA 0.118 nan 4.420 nan 0.000 0.267 141 P C 0.185 177.427 177.300 -0.097 0.000 1.209 141 P CA 0.090 63.203 63.100 0.021 0.000 0.763 141 P CB 0.751 32.432 31.700 -0.030 0.000 0.816 142 R N 1.918 122.298 120.500 -0.199 0.000 2.140 142 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 142 R C 0.293 176.236 176.300 -0.595 0.000 1.059 142 R CA 0.881 56.685 56.100 -0.493 0.000 1.000 142 R CB -0.009 29.841 30.300 -0.750 0.000 0.910 142 R HN 0.516 nan 8.270 nan 0.000 0.455 143 Y N -1.029 119.241 120.300 -0.050 0.000 2.457 143 Y HA 0.452 5.001 4.550 -0.000 0.000 0.333 143 Y C -0.101 175.736 175.900 -0.105 0.000 1.119 143 Y CA -1.123 56.936 58.100 -0.068 0.000 1.143 143 Y CB 1.496 39.901 38.460 -0.092 0.000 1.230 143 Y HN -0.348 nan 8.280 nan 0.000 0.469 144 V N 4.470 124.413 119.914 0.048 0.000 2.680 144 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 144 V C -1.222 174.773 176.094 -0.165 0.000 1.052 144 V CA -0.772 61.444 62.300 -0.140 0.000 0.908 144 V CB 1.307 32.993 31.823 -0.228 0.000 1.001 144 V HN 0.606 nan 8.190 nan 0.000 0.431 145 I N 6.405 126.801 120.570 -0.291 0.000 2.509 145 I HA 0.577 4.747 4.170 -0.000 0.000 0.293 145 I C -0.636 175.385 176.117 -0.160 0.000 1.020 145 I CA -0.767 60.383 61.300 -0.250 0.000 1.088 145 I CB 1.736 39.470 38.000 -0.443 0.000 1.267 145 I HN 0.310 nan 8.210 nan 0.000 0.430 146 V N 6.858 126.663 119.914 -0.182 0.000 2.525 146 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 146 V C -0.272 175.710 176.094 -0.185 0.000 1.034 146 V CA -0.369 61.811 62.300 -0.200 0.000 0.863 146 V CB 2.508 34.117 31.823 -0.356 0.000 0.999 146 V HN 0.499 nan 8.190 nan 0.000 0.423 147 I N 7.390 127.900 120.570 -0.099 0.000 2.476 147 I HA 0.392 4.562 4.170 -0.000 0.000 0.281 147 I C -2.568 173.501 176.117 -0.081 0.000 1.040 147 I CA -1.912 59.324 61.300 -0.106 0.000 1.094 147 I CB 2.716 40.655 38.000 -0.102 0.000 1.219 147 I HN 0.419 nan 8.210 nan 0.000 0.450 148 P HA 0.210 nan 4.420 nan 0.000 0.276 148 P C -0.763 176.566 177.300 0.048 0.000 1.230 148 P CA -0.221 62.862 63.100 -0.028 0.000 0.776 148 P CB 1.379 33.049 31.700 -0.050 0.000 0.888 149 V N 3.656 123.660 119.914 0.150 0.000 2.487 149 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 149 V C 0.111 176.375 176.094 0.282 0.000 1.028 149 V CA -0.540 61.897 62.300 0.229 0.000 0.860 149 V CB 1.616 33.614 31.823 0.292 0.000 0.991 149 V HN 0.497 nan 8.190 nan 0.000 0.427 150 K N 4.100 124.634 120.400 0.223 0.000 2.426 150 K HA 0.620 4.940 4.320 -0.000 0.000 0.254 150 K C -0.861 175.901 176.600 0.270 0.000 0.936 150 K CA -0.629 55.792 56.287 0.223 0.000 0.801 150 K CB 1.711 34.302 32.500 0.151 0.000 1.139 150 K HN 0.641 nan 8.250 nan 0.000 0.424 151 K N 2.400 122.982 120.400 0.304 0.000 2.123 151 K HA 0.250 4.570 4.320 -0.000 0.000 0.259 151 K C -0.188 176.592 176.600 0.301 0.000 0.960 151 K CA -1.148 55.231 56.287 0.153 0.000 0.872 151 K CB 1.006 33.275 32.500 -0.386 0.000 1.079 151 K HN 0.778 nan 8.250 nan 0.000 0.440 152 N N 0.434 119.300 118.700 0.277 0.000 2.347 152 N HA 0.058 4.798 4.740 -0.000 0.000 0.253 152 N C 0.553 176.316 175.510 0.421 0.000 1.274 152 N CA -0.182 53.062 53.050 0.323 0.000 0.941 152 N CB 0.230 38.873 38.487 0.260 0.000 1.200 152 N HN 0.539 nan 8.380 nan 0.000 0.514 153 A N -0.917 122.113 122.820 0.351 0.000 2.121 153 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 153 A C 1.794 179.548 177.584 0.283 0.000 1.154 153 A CA 0.822 53.067 52.037 0.346 0.000 0.679 153 A CB -0.594 18.537 19.000 0.218 0.000 0.795 153 A HN 0.718 nan 8.150 nan 0.000 0.458 154 E N -0.853 119.507 120.200 0.267 0.000 2.107 154 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 154 E C 1.792 178.447 176.600 0.092 0.000 0.982 154 E CA 0.690 57.223 56.400 0.223 0.000 0.809 154 E CB -0.336 29.561 29.700 0.328 0.000 0.756 154 E HN 0.918 nan 8.360 nan 0.000 0.459 155 W N 0.548 121.730 121.300 -0.197 0.000 2.333 155 W HA -0.227 4.434 4.660 0.000 0.000 0.316 155 W C 1.327 177.607 176.519 -0.397 0.000 1.215 155 W CA 1.130 58.059 57.345 -0.692 0.000 1.278 155 W CB -0.829 28.144 29.460 -0.812 0.000 1.154 155 W HN 0.097 nan 8.180 nan 0.000 0.486 156 W N 0.793 122.095 121.300 0.005 0.000 2.525 156 W HA -0.125 4.535 4.660 -0.000 0.000 0.259 156 W C 1.760 178.198 176.519 -0.135 0.000 1.253 156 W CA 0.856 58.172 57.345 -0.049 0.000 1.262 156 W CB -0.655 28.885 29.460 0.133 0.000 1.122 156 W HN -0.055 nan 8.180 nan 0.000 0.607 157 N N -0.496 118.235 118.700 0.051 0.000 2.336 157 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 157 N C 0.409 175.866 175.510 -0.090 0.000 1.113 157 N CA 0.234 53.293 53.050 0.015 0.000 0.858 157 N CB 0.012 38.532 38.487 0.055 0.000 0.970 157 N HN -0.060 nan 8.380 nan 0.000 0.471 158 M N 0.563 120.014 119.600 -0.248 0.000 2.242 158 M HA 0.129 4.609 4.480 -0.000 0.000 0.344 158 M C 0.642 176.793 176.300 -0.248 0.000 1.140 158 M CA -0.408 54.715 55.300 -0.295 0.000 1.160 158 M CB 0.968 33.257 32.600 -0.519 0.000 1.491 158 M HN 0.091 nan 8.290 nan 0.000 0.459 159 S N 2.252 117.850 115.700 -0.170 0.000 2.569 159 S HA 0.110 4.580 4.470 -0.000 0.000 0.274 159 S C -2.046 172.480 174.600 -0.123 0.000 1.353 159 S CA -1.039 57.094 58.200 -0.111 0.000 1.023 159 S CB 0.122 63.277 63.200 -0.075 0.000 0.876 159 S HN 0.466 nan 8.310 nan 0.000 0.540 160 P HA -0.153 nan 4.420 nan 0.000 0.216 160 P C 1.188 178.492 177.300 0.006 0.000 1.157 160 P CA 1.595 64.706 63.100 0.019 0.000 0.880 160 P CB -0.036 31.684 31.700 0.033 0.000 0.791 161 E N -0.355 119.831 120.200 -0.024 0.000 2.051 161 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 161 E C 2.002 178.553 176.600 -0.081 0.000 0.991 161 E CA 1.270 57.652 56.400 -0.030 0.000 0.799 161 E CB -0.753 28.931 29.700 -0.026 0.000 0.748 161 E HN 0.415 nan 8.360 nan 0.000 0.449 162 E N 0.154 120.275 120.200 -0.133 0.000 2.077 162 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 162 E C 2.127 178.551 176.600 -0.293 0.000 0.989 162 E CA 0.956 57.243 56.400 -0.187 0.000 0.800 162 E CB -0.048 29.527 29.700 -0.208 0.000 0.746 162 E HN 0.155 nan 8.360 nan 0.000 0.452 163 R N 0.150 120.404 120.500 -0.409 0.000 2.119 163 R HA -0.069 4.271 4.340 -0.000 0.000 0.222 163 R C 2.438 178.425 176.300 -0.522 0.000 1.088 163 R CA 0.508 56.211 56.100 -0.661 0.000 0.984 163 R CB -0.277 29.527 30.300 -0.826 0.000 0.884 163 R HN 0.117 nan 8.270 nan 0.000 0.447 164 L N 2.202 123.276 121.223 -0.249 0.000 1.994 164 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 164 L C 2.274 179.071 176.870 -0.121 0.000 1.071 164 L CA 1.968 56.735 54.840 -0.122 0.000 0.745 164 L CB -0.612 41.508 42.059 0.102 0.000 0.892 164 L HN 0.020 nan 8.230 nan 0.000 0.431 165 K N -0.945 119.401 120.400 -0.090 0.000 2.113 165 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 165 K C 1.841 178.409 176.600 -0.053 0.000 1.047 165 K CA 1.823 58.077 56.287 -0.054 0.000 0.928 165 K CB -0.224 32.250 32.500 -0.044 0.000 0.716 165 K HN 0.345 nan 8.250 nan 0.000 0.446 166 E N 0.135 120.283 120.200 -0.086 0.000 2.152 166 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 166 E C 1.936 178.538 176.600 0.003 0.000 0.983 166 E CA 0.923 57.325 56.400 0.002 0.000 0.818 166 E CB -0.032 29.736 29.700 0.113 0.000 0.758 166 E HN 0.423 nan 8.360 nan 0.000 0.467 167 M N 0.108 119.640 119.600 -0.112 0.000 2.349 167 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 167 M C 1.780 178.086 176.300 0.011 0.000 1.076 167 M CA 0.862 56.087 55.300 -0.125 0.000 1.126 167 M CB -0.671 31.699 32.600 -0.383 0.000 1.392 167 M HN 0.080 nan 8.290 nan 0.000 0.440 168 E N -0.071 120.132 120.200 0.005 0.000 2.160 168 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 168 E C 2.110 178.745 176.600 0.059 0.000 0.991 168 E CA 1.030 57.456 56.400 0.044 0.000 0.810 168 E CB 0.051 29.769 29.700 0.030 0.000 0.742 168 E HN 0.229 nan 8.360 nan 0.000 0.466 169 V N 0.261 120.207 119.914 0.053 0.000 2.379 169 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 169 V C 2.158 178.300 176.094 0.079 0.000 1.044 169 V CA 2.075 64.407 62.300 0.053 0.000 1.036 169 V CB -0.491 31.354 31.823 0.036 0.000 0.664 169 V HN 0.357 nan 8.190 nan 0.000 0.453 170 H N 0.524 119.589 119.070 -0.008 0.000 2.319 170 H HA -0.205 4.351 4.556 -0.000 0.000 0.297 170 H C 2.329 177.667 175.328 0.017 0.000 1.097 170 H CA 2.501 58.546 56.048 -0.005 0.000 1.285 170 H CB -0.130 29.619 29.762 -0.022 0.000 1.368 170 H HN 0.375 nan 8.280 nan 0.000 0.495 171 T N -0.513 114.179 114.554 0.229 0.000 2.746 171 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 171 T C 1.957 176.708 174.700 0.084 0.000 1.039 171 T CA 1.665 63.870 62.100 0.175 0.000 1.142 171 T CB -0.534 68.435 68.868 0.168 0.000 0.866 171 T HN 0.476 nan 8.240 nan 0.000 0.444 172 T N 2.638 117.230 114.554 0.064 0.000 2.597 172 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 172 T C -0.332 174.394 174.700 0.043 0.000 1.053 172 T CA 1.720 63.848 62.100 0.047 0.000 1.165 172 T CB -1.272 67.617 68.868 0.035 0.000 0.863 172 T HN 0.440 nan 8.240 nan 0.000 0.427 173 P HA -0.010 nan 4.420 nan 0.000 0.229 173 P C 1.510 178.883 177.300 0.121 0.000 1.160 173 P CA 1.221 64.352 63.100 0.052 0.000 0.777 173 P CB -0.368 31.339 31.700 0.013 0.000 0.814 174 T N -2.523 112.073 114.554 0.070 0.000 3.014 174 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 174 T C 2.054 176.872 174.700 0.197 0.000 1.078 174 T CA 0.242 62.416 62.100 0.125 0.000 1.135 174 T CB -1.257 67.616 68.868 0.009 0.000 0.895 174 T HN -0.026 nan 8.240 nan 0.000 0.480 175 L N 1.319 122.618 121.223 0.126 0.000 2.064 175 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 175 L C 3.296 180.209 176.870 0.071 0.000 1.077 175 L CA 1.682 56.581 54.840 0.097 0.000 0.766 175 L CB -0.984 41.114 42.059 0.065 0.000 0.890 175 L HN 0.426 nan 8.230 nan 0.000 0.435 176 A N -0.649 122.194 122.820 0.039 0.000 1.908 176 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 176 A C 1.843 179.319 177.584 -0.180 0.000 1.181 176 A CA 1.641 53.610 52.037 -0.114 0.000 0.627 176 A CB -0.907 17.941 19.000 -0.253 0.000 0.818 176 A HN 0.500 nan 8.150 nan 0.000 0.445 177 Y N -0.138 120.167 120.300 0.008 0.000 2.502 177 Y HA 0.181 4.731 4.550 -0.000 0.000 0.295 177 Y C 1.674 177.616 175.900 0.071 0.000 1.193 177 Y CA -0.011 58.106 58.100 0.027 0.000 1.295 177 Y CB -0.386 38.084 38.460 0.015 0.000 1.059 177 Y HN 0.191 nan 8.280 nan 0.000 0.514 178 L N -0.348 120.970 121.223 0.158 0.000 2.265 178 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 178 L C 1.993 178.929 176.870 0.110 0.000 1.117 178 L CA 0.913 55.842 54.840 0.149 0.000 0.782 178 L CB -0.388 41.737 42.059 0.111 0.000 0.914 178 L HN 0.294 nan 8.230 nan 0.000 0.441 179 V N -4.992 114.931 119.914 0.016 0.000 3.623 179 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 179 V C 1.385 177.322 176.094 -0.261 0.000 1.248 179 V CA 0.937 63.175 62.300 -0.104 0.000 1.156 179 V CB -0.180 31.570 31.823 -0.121 0.000 0.870 179 V HN 0.342 nan 8.190 nan 0.000 0.453 180 N N -0.415 118.252 118.700 -0.054 0.000 2.430 180 N HA 0.284 5.024 4.740 -0.000 0.000 0.235 180 N C -0.099 175.591 175.510 0.300 0.000 1.108 180 N CA 0.620 53.673 53.050 0.006 0.000 0.834 180 N CB 1.721 40.296 38.487 0.148 0.000 1.430 180 N HN 0.372 nan 8.380 nan 0.000 0.463 181 V N 1.241 121.412 119.914 0.428 0.000 2.686 181 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 181 V C -0.637 175.718 176.094 0.435 0.000 1.065 181 V CA -0.933 61.639 62.300 0.454 0.000 0.894 181 V CB 2.582 34.660 31.823 0.424 0.000 1.004 181 V HN -0.088 nan 8.190 nan 0.000 0.424 182 K N 3.748 124.338 120.400 0.317 0.000 2.164 182 K HA 0.777 5.097 4.320 -0.000 0.000 0.258 182 K C -0.484 176.243 176.600 0.211 0.000 0.951 182 K CA -0.825 55.583 56.287 0.200 0.000 0.844 182 K CB 2.108 34.620 32.500 0.020 0.000 1.099 182 K HN 0.811 nan 8.250 nan 0.000 0.435 183 R N 1.048 121.638 120.500 0.151 0.000 2.807 183 R HA 0.561 4.900 4.340 -0.000 0.000 0.276 183 R C -1.207 175.071 176.300 -0.036 0.000 0.979 183 R CA -1.183 54.912 56.100 -0.009 0.000 0.928 183 R CB 1.890 32.255 30.300 0.109 0.000 1.191 183 R HN 0.389 nan 8.270 nan 0.000 0.471 184 K N 1.900 122.216 120.400 -0.141 0.000 2.498 184 K HA 0.390 4.710 4.320 -0.000 0.000 0.254 184 K C -1.944 174.520 176.600 -0.226 0.000 0.933 184 K CA -0.965 55.241 56.287 -0.135 0.000 0.806 184 K CB 2.090 34.534 32.500 -0.094 0.000 1.301 184 K HN 0.526 nan 8.250 nan 0.000 0.432 185 L N 4.583 125.631 121.223 -0.292 0.000 2.319 185 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 185 L C -1.872 174.788 176.870 -0.350 0.000 1.005 185 L CA -0.167 54.528 54.840 -0.241 0.000 0.828 185 L CB 0.712 42.661 42.059 -0.183 0.000 1.227 185 L HN 0.578 nan 8.230 nan 0.000 0.415 186 Y N 2.896 123.177 120.300 -0.031 0.000 2.457 186 Y HA 0.544 5.094 4.550 -0.000 0.000 0.333 186 Y C -0.247 175.634 175.900 -0.032 0.000 1.119 186 Y CA -0.407 57.709 58.100 0.026 0.000 1.143 186 Y CB 1.403 39.942 38.460 0.131 0.000 1.230 186 Y HN 0.571 nan 8.280 nan 0.000 0.469 187 H N -0.553 118.712 119.070 0.326 0.000 2.463 187 H HA 0.434 4.990 4.556 -0.000 0.000 0.332 187 H C -0.115 175.292 175.328 0.132 0.000 1.127 187 H CA -0.276 55.921 56.048 0.248 0.000 1.238 187 H CB 1.657 31.540 29.762 0.201 0.000 1.478 187 H HN 0.649 nan 8.280 nan 0.000 0.499 188 S N 0.469 116.227 115.700 0.096 0.000 2.679 188 S HA 0.043 4.513 4.470 -0.000 0.000 0.258 188 S C 0.112 174.697 174.600 -0.024 0.000 1.068 188 S CA -0.273 57.953 58.200 0.044 0.000 1.115 188 S CB 0.634 63.848 63.200 0.024 0.000 1.078 188 S HN 0.607 nan 8.310 nan 0.000 0.603 189 T N 2.305 116.799 114.554 -0.100 0.000 2.871 189 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 189 T C 1.393 176.036 174.700 -0.094 0.000 0.998 189 T CA 1.171 63.183 62.100 -0.147 0.000 1.162 189 T CB 0.466 69.168 68.868 -0.276 0.000 0.947 189 T HN 0.569 nan 8.240 nan 0.000 0.536 190 G N 2.507 111.263 108.800 -0.073 0.000 2.267 190 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 190 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 190 G C 0.798 175.691 174.900 -0.011 0.000 0.998 190 G CA 0.400 45.472 45.100 -0.045 0.000 0.620 190 G HN 0.657 nan 8.290 nan 0.000 0.529 191 L N -0.748 120.480 121.223 0.009 0.000 2.463 191 L HA 0.468 4.808 4.340 -0.000 0.000 0.219 191 L C 0.897 177.783 176.870 0.026 0.000 1.088 191 L CA 0.719 55.582 54.840 0.037 0.000 0.849 191 L CB 0.230 42.342 42.059 0.090 0.000 1.012 191 L HN 0.244 nan 8.230 nan 0.000 0.468 192 D N -2.206 118.202 120.400 0.014 0.000 2.713 192 D HA 0.130 4.770 4.640 -0.000 0.000 0.306 192 D C -1.235 175.063 176.300 -0.003 0.000 1.299 192 D CA -0.566 53.439 54.000 0.008 0.000 0.823 192 D CB 1.267 42.078 40.800 0.019 0.000 1.353 192 D HN -0.212 nan 8.370 nan 0.000 0.447 193 D N 0.749 121.148 120.400 -0.002 0.000 2.934 193 D HA 0.252 4.892 4.640 -0.000 0.000 0.237 193 D C -0.494 175.809 176.300 0.005 0.000 1.158 193 D CA 0.653 54.654 54.000 0.001 0.000 0.971 193 D CB 0.003 40.804 40.800 0.002 0.000 1.123 193 D HN 0.161 nan 8.370 nan 0.000 0.467 194 T N -0.917 113.634 114.554 -0.004 0.000 2.907 194 T HA 0.032 4.382 4.350 -0.000 0.000 0.344 194 T C -0.173 174.484 174.700 -0.072 0.000 1.675 194 T CA -0.603 61.495 62.100 -0.004 0.000 1.076 194 T CB 1.506 70.377 68.868 0.006 0.000 1.483 194 T HN -0.221 nan 8.240 nan 0.000 0.487 195 D N 0.945 121.262 120.400 -0.138 0.000 2.213 195 D HA 0.265 4.905 4.640 -0.000 0.000 0.205 195 D C 0.095 175.818 176.300 -0.962 0.000 0.961 195 D CA 1.310 55.001 54.000 -0.516 0.000 0.853 195 D CB 0.187 40.699 40.800 -0.480 0.000 0.967 195 D HN 0.416 nan 8.370 nan 0.000 0.496 196 F N -0.739 119.287 119.950 0.126 0.000 2.645 196 F HA 0.473 5.000 4.527 -0.000 0.000 0.310 196 F C -0.527 175.285 175.800 0.019 0.000 1.102 196 F CA -1.048 56.987 58.000 0.058 0.000 0.952 196 F CB 1.531 40.548 39.000 0.029 0.000 1.326 196 F HN -0.415 nan 8.300 nan 0.000 0.456 197 I N 1.327 122.025 120.570 0.214 0.000 2.436 197 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 197 I C -0.547 175.617 176.117 0.078 0.000 1.010 197 I CA -0.500 60.828 61.300 0.047 0.000 1.098 197 I CB 2.227 40.166 38.000 -0.102 0.000 1.266 197 I HN 0.674 nan 8.210 nan 0.000 0.434 198 T N 2.333 116.885 114.554 -0.003 0.000 2.855 198 T HA 0.558 4.908 4.350 -0.000 0.000 0.281 198 T C -1.005 173.585 174.700 -0.184 0.000 1.007 198 T CA -0.751 61.313 62.100 -0.059 0.000 1.009 198 T CB 1.593 70.526 68.868 0.107 0.000 0.983 198 T HN 0.405 nan 8.240 nan 0.000 0.455 199 Y N 2.506 122.452 120.300 -0.589 0.000 2.391 199 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 199 Y C -2.064 173.350 175.900 -0.809 0.000 0.965 199 Y CA -1.856 56.008 58.100 -0.393 0.000 1.067 199 Y CB 1.287 39.779 38.460 0.054 0.000 1.199 199 Y HN 0.739 nan 8.280 nan 0.000 0.450 200 F N 3.065 122.614 119.950 -0.668 0.000 2.588 200 F HA 0.545 5.072 4.527 -0.000 0.000 0.310 200 F C -0.734 174.708 175.800 -0.597 0.000 1.082 200 F CA -0.970 56.754 58.000 -0.460 0.000 0.929 200 F CB 2.271 41.084 39.000 -0.311 0.000 1.254 200 F HN 0.369 nan 8.300 nan 0.000 0.455 201 E N 0.810 120.932 120.200 -0.131 0.000 2.234 201 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 201 E C -1.002 175.620 176.600 0.036 0.000 0.877 201 E CA -0.780 55.566 56.400 -0.089 0.000 0.758 201 E CB 2.725 32.392 29.700 -0.056 0.000 1.170 201 E HN 0.557 nan 8.360 nan 0.000 0.415 202 T N 0.742 115.332 114.554 0.059 0.000 2.821 202 T HA 0.172 4.522 4.350 -0.000 0.000 0.306 202 T C -0.881 173.952 174.700 0.221 0.000 1.313 202 T CA -0.419 61.792 62.100 0.186 0.000 1.012 202 T CB 1.678 70.640 68.868 0.157 0.000 1.298 202 T HN 0.427 nan 8.240 nan 0.000 0.502 203 D N 0.241 120.793 120.400 0.253 0.000 2.417 203 D HA 0.216 4.856 4.640 -0.000 0.000 0.207 203 D C -0.342 176.112 176.300 0.257 0.000 1.075 203 D CA 0.038 54.184 54.000 0.243 0.000 0.851 203 D CB 0.485 41.384 40.800 0.165 0.000 0.976 203 D HN 0.368 nan 8.370 nan 0.000 0.505 204 D N 0.598 121.117 120.400 0.198 0.000 2.477 204 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 204 D C 1.158 177.529 176.300 0.118 0.000 1.102 204 D CA -0.262 53.824 54.000 0.142 0.000 0.901 204 D CB 0.554 41.425 40.800 0.120 0.000 1.026 204 D HN 0.097 nan 8.370 nan 0.000 0.515 205 L N 1.667 122.911 121.223 0.035 0.000 2.362 205 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 205 L C 2.035 178.924 176.870 0.032 0.000 1.134 205 L CA 0.767 55.596 54.840 -0.019 0.000 0.807 205 L CB -0.157 41.775 42.059 -0.213 0.000 0.927 205 L HN 0.314 nan 8.230 nan 0.000 0.447 206 T N -0.007 114.566 114.554 0.032 0.000 2.701 206 T HA -0.125 4.224 4.350 -0.000 0.000 0.263 206 T C 2.108 176.844 174.700 0.060 0.000 1.040 206 T CA 1.307 63.424 62.100 0.029 0.000 1.147 206 T CB -0.144 68.738 68.868 0.024 0.000 0.865 206 T HN 0.441 nan 8.240 nan 0.000 0.426 207 A N 1.176 124.066 122.820 0.116 0.000 1.892 207 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 207 A C 2.026 179.682 177.584 0.119 0.000 1.188 207 A CA 1.647 53.817 52.037 0.221 0.000 0.631 207 A CB -1.153 18.007 19.000 0.266 0.000 0.822 207 A HN 0.460 nan 8.150 nan 0.000 0.447 208 F N 1.375 121.293 119.950 -0.054 0.000 2.126 208 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 208 F C 2.223 177.868 175.800 -0.258 0.000 1.096 208 F CA 1.892 59.770 58.000 -0.204 0.000 1.255 208 F CB -0.327 38.552 39.000 -0.202 0.000 0.997 208 F HN 0.435 nan 8.300 nan 0.000 0.479 209 N N 0.189 118.823 118.700 -0.111 0.000 2.084 209 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 209 N C 1.596 176.961 175.510 -0.241 0.000 1.030 209 N CA 1.546 54.490 53.050 -0.176 0.000 0.849 209 N CB -0.343 38.099 38.487 -0.076 0.000 1.012 209 N HN 0.301 nan 8.380 nan 0.000 0.423 210 N N 1.285 119.888 118.700 -0.161 0.000 2.205 210 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 210 N C 1.836 177.149 175.510 -0.328 0.000 1.015 210 N CA 0.581 53.555 53.050 -0.126 0.000 0.862 210 N CB -0.389 38.136 38.487 0.064 0.000 0.986 210 N HN 0.336 nan 8.380 nan 0.000 0.429 211 L N 0.797 121.579 121.223 -0.736 0.000 2.005 211 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 211 L C 2.112 178.556 176.870 -0.710 0.000 1.072 211 L CA 1.468 55.643 54.840 -1.108 0.000 0.744 211 L CB -0.579 40.564 42.059 -1.526 0.000 0.895 211 L HN -0.010 nan 8.230 nan 0.000 0.433 212 M N -0.751 118.391 119.600 -0.765 0.000 2.202 212 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 212 M C 2.340 178.526 176.300 -0.190 0.000 1.063 212 M CA 1.683 56.677 55.300 -0.510 0.000 1.097 212 M CB -1.046 31.184 32.600 -0.617 0.000 1.382 212 M HN 0.364 nan 8.290 nan 0.000 0.413 213 L N -1.094 120.007 121.223 -0.204 0.000 2.109 213 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 213 L C 2.513 179.340 176.870 -0.072 0.000 1.086 213 L CA 0.670 55.460 54.840 -0.082 0.000 0.760 213 L CB -0.525 41.487 42.059 -0.079 0.000 0.910 213 L HN 0.219 nan 8.230 nan 0.000 0.437 214 S N -0.068 115.555 115.700 -0.128 0.000 2.374 214 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 214 S C 1.766 176.310 174.600 -0.092 0.000 1.037 214 S CA 1.210 59.349 58.200 -0.103 0.000 1.024 214 S CB -0.133 62.983 63.200 -0.139 0.000 0.861 214 S HN 0.183 nan 8.310 nan 0.000 0.456 215 L N 0.731 121.896 121.223 -0.097 0.000 2.341 215 L HA 0.281 4.621 4.340 -0.000 0.000 0.214 215 L C 2.395 179.265 176.870 0.001 0.000 1.115 215 L CA 0.822 55.634 54.840 -0.046 0.000 0.820 215 L CB -1.515 40.536 42.059 -0.013 0.000 0.944 215 L HN 0.268 nan 8.230 nan 0.000 0.452 216 A N -1.158 121.686 122.820 0.041 0.000 2.066 216 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 216 A C 2.011 179.526 177.584 -0.115 0.000 1.157 216 A CA 0.961 52.964 52.037 -0.056 0.000 0.670 216 A CB -0.263 18.787 19.000 0.085 0.000 0.804 216 A HN 0.511 nan 8.150 nan 0.000 0.453 217 Q N -0.363 119.394 119.800 -0.073 0.000 2.319 217 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 217 Q C 0.289 176.246 176.000 -0.072 0.000 0.896 217 Q CA 0.173 55.934 55.803 -0.070 0.000 0.942 217 Q CB 0.448 29.157 28.738 -0.048 0.000 1.083 217 Q HN 0.625 nan 8.270 nan 0.000 0.510 218 V N -2.244 117.623 119.914 -0.078 0.000 2.834 218 V HA 0.269 4.389 4.120 -0.000 0.000 0.313 218 V C 1.051 177.095 176.094 -0.083 0.000 1.060 218 V CA -0.835 61.429 62.300 -0.059 0.000 0.989 218 V CB 1.843 33.647 31.823 -0.031 0.000 1.041 218 V HN 0.014 nan 8.190 nan 0.000 0.459 219 K N 1.062 121.436 120.400 -0.043 0.000 2.113 219 K HA -0.248 4.071 4.320 -0.000 0.000 0.208 219 K C 1.914 178.506 176.600 -0.014 0.000 1.047 219 K CA 2.310 58.576 56.287 -0.036 0.000 0.928 219 K CB -0.213 32.310 32.500 0.038 0.000 0.716 219 K HN 0.976 nan 8.250 nan 0.000 0.446 220 E N 0.683 120.904 120.200 0.035 0.000 2.219 220 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 220 E C 1.647 178.032 176.600 -0.357 0.000 0.998 220 E CA 1.279 57.685 56.400 0.010 0.000 0.818 220 E CB -0.287 29.335 29.700 -0.131 0.000 0.741 220 E HN 0.491 nan 8.360 nan 0.000 0.477 221 N N 0.408 118.846 118.700 -0.437 0.000 2.289 221 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 221 N C 1.495 176.631 175.510 -0.623 0.000 1.016 221 N CA 0.722 53.366 53.050 -0.677 0.000 0.872 221 N CB 0.044 38.229 38.487 -0.502 0.000 0.973 221 N HN 0.145 nan 8.380 nan 0.000 0.433 222 K N -0.432 119.643 120.400 -0.542 0.000 2.360 222 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 222 K C 0.650 176.810 176.600 -0.734 0.000 1.046 222 K CA 0.983 56.882 56.287 -0.647 0.000 0.940 222 K CB -0.021 32.005 32.500 -0.789 0.000 0.748 222 K HN 0.277 nan 8.250 nan 0.000 0.465 223 F N -0.659 119.090 119.950 -0.335 0.000 2.695 223 F HA 0.101 4.628 4.527 -0.000 0.000 0.303 223 F C 0.552 176.235 175.800 -0.195 0.000 1.091 223 F CA -0.452 57.417 58.000 -0.219 0.000 1.300 223 F CB 0.076 38.975 39.000 -0.168 0.000 1.071 223 F HN -0.075 nan 8.300 nan 0.000 0.578 224 H N 1.018 120.022 119.070 -0.110 0.000 2.848 224 H HA 0.163 4.719 4.556 0.000 0.000 0.317 224 H C 1.249 176.555 175.328 -0.035 0.000 1.046 224 H CA 0.038 56.014 56.048 -0.119 0.000 1.470 224 H CB 1.626 31.190 29.762 -0.331 0.000 1.483 224 H HN 0.110 nan 8.280 nan 0.000 0.548 225 V N 1.307 121.323 119.914 0.171 0.000 3.661 225 V HA 0.332 4.452 4.120 -0.000 0.000 0.271 225 V C 0.797 176.963 176.094 0.121 0.000 1.315 225 V CA 0.165 62.539 62.300 0.124 0.000 1.072 225 V CB 0.265 32.160 31.823 0.119 0.000 0.830 225 V HN 0.502 nan 8.190 nan 0.000 0.443 226 R N -0.590 119.997 120.500 0.145 0.000 2.522 226 R HA 0.425 4.765 4.340 -0.000 0.000 0.283 226 R C -2.461 173.948 176.300 0.182 0.000 1.074 226 R CA -0.492 55.689 56.100 0.135 0.000 0.925 226 R CB 2.036 32.397 30.300 0.102 0.000 1.205 226 R HN 0.329 nan 8.270 nan 0.000 0.436 227 W N 5.459 126.705 121.300 -0.089 0.000 1.409 227 W HA 0.415 5.075 4.660 0.000 0.000 0.317 227 W C -0.431 176.025 176.519 -0.105 0.000 0.947 227 W CA 0.695 57.935 57.345 -0.176 0.000 1.333 227 W CB 0.616 29.928 29.460 -0.246 0.000 1.459 227 W HN 1.017 nan 8.180 nan 0.000 0.409 228 G N 0.668 109.438 108.800 -0.050 0.000 2.341 228 G HA2 0.162 4.122 3.960 -0.000 0.000 0.196 228 G HA3 0.162 4.122 3.960 -0.000 0.000 0.196 228 G C 0.198 175.075 174.900 -0.039 0.000 1.231 228 G CA -0.103 44.944 45.100 -0.089 0.000 1.155 228 G HN 0.888 nan 8.290 nan 0.000 0.529 229 S N 0.640 116.318 115.700 -0.037 0.000 3.484 229 S HA -0.084 4.386 4.470 -0.000 0.000 0.384 229 S C -2.044 172.538 174.600 -0.030 0.000 0.932 229 S CA 1.423 59.611 58.200 -0.020 0.000 1.293 229 S CB -1.411 61.795 63.200 0.010 0.000 0.919 229 S HN 0.998 nan 8.310 nan 0.000 0.540 230 P HA 0.495 nan 4.420 nan 0.000 0.298 230 P C -0.584 176.647 177.300 -0.116 0.000 1.334 230 P CA -0.586 62.468 63.100 -0.077 0.000 0.942 230 P CB 1.099 32.750 31.700 -0.081 0.000 1.162 231 T N 1.740 116.223 114.554 -0.119 0.000 2.737 231 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 231 T C 0.088 174.695 174.700 -0.156 0.000 0.922 231 T CA 0.307 62.316 62.100 -0.151 0.000 1.079 231 T CB -0.514 68.263 68.868 -0.153 0.000 0.892 231 T HN 0.278 nan 8.240 nan 0.000 0.514 232 T N 4.977 119.409 114.554 -0.203 0.000 2.756 232 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 232 T C -0.584 174.002 174.700 -0.190 0.000 0.985 232 T CA -0.710 61.252 62.100 -0.230 0.000 0.955 232 T CB 0.691 69.312 68.868 -0.411 0.000 0.930 232 T HN 0.395 nan 8.240 nan 0.000 0.451 233 L N 3.046 124.208 121.223 -0.103 0.000 2.406 233 L HA 0.880 5.220 4.340 -0.000 0.000 0.270 233 L C -0.223 176.675 176.870 0.047 0.000 0.982 233 L CA -0.001 54.799 54.840 -0.066 0.000 0.843 233 L CB 1.068 43.054 42.059 -0.121 0.000 1.225 233 L HN 0.721 nan 8.230 nan 0.000 0.412 234 G N 1.798 110.693 108.800 0.159 0.000 3.058 234 G HA2 0.588 4.548 3.960 -0.000 0.000 0.282 234 G HA3 0.588 4.548 3.960 -0.000 0.000 0.282 234 G C -1.304 173.762 174.900 0.277 0.000 1.248 234 G CA -0.486 44.763 45.100 0.249 0.000 0.822 234 G HN 0.486 nan 8.290 nan 0.000 0.579 235 T N 0.635 115.342 114.554 0.253 0.000 2.812 235 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 235 T C -0.157 174.565 174.700 0.036 0.000 0.990 235 T CA -0.226 61.948 62.100 0.124 0.000 0.960 235 T CB 0.734 69.703 68.868 0.169 0.000 0.948 235 T HN 0.323 nan 8.240 nan 0.000 0.438 236 I N 6.058 126.532 120.570 -0.160 0.000 2.452 236 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 236 I C 0.544 176.342 176.117 -0.531 0.000 1.079 236 I CA -0.057 61.148 61.300 -0.157 0.000 1.387 236 I CB 0.204 38.156 38.000 -0.079 0.000 1.404 236 I HN 0.548 nan 8.210 nan 0.000 0.522 237 H N 2.953 121.953 119.070 -0.117 0.000 2.942 237 H HA 0.272 4.828 4.556 -0.000 0.000 0.316 237 H C -0.435 174.782 175.328 -0.186 0.000 1.323 237 H CA -0.826 55.143 56.048 -0.131 0.000 1.144 237 H CB 1.823 31.514 29.762 -0.117 0.000 1.866 237 H HN 0.539 nan 8.280 nan 0.000 0.545 238 S N 0.933 116.637 115.700 0.006 0.000 2.572 238 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 238 S C -1.879 172.648 174.600 -0.123 0.000 1.341 238 S CA -0.811 57.345 58.200 -0.074 0.000 1.043 238 S CB 1.357 64.529 63.200 -0.047 0.000 0.887 238 S HN 0.325 nan 8.310 nan 0.000 0.516 239 P HA -0.149 nan 4.420 nan 0.000 0.215 239 P C 1.396 178.602 177.300 -0.156 0.000 1.153 239 P CA 1.702 64.680 63.100 -0.204 0.000 0.853 239 P CB -0.107 31.503 31.700 -0.151 0.000 0.788 240 E N -0.409 119.734 120.200 -0.095 0.000 2.077 240 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 240 E C 1.399 177.943 176.600 -0.095 0.000 0.989 240 E CA 1.309 57.665 56.400 -0.073 0.000 0.800 240 E CB -1.120 28.557 29.700 -0.039 0.000 0.746 240 E HN 0.126 nan 8.360 nan 0.000 0.452 241 D N 0.772 121.111 120.400 -0.102 0.000 2.144 241 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 241 D C 2.119 178.286 176.300 -0.222 0.000 0.984 241 D CA 0.982 54.899 54.000 -0.138 0.000 0.834 241 D CB -0.117 40.615 40.800 -0.113 0.000 0.955 241 D HN 0.112 nan 8.370 nan 0.000 0.465 242 V N 1.509 121.287 119.914 -0.227 0.000 2.255 242 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 242 V C 2.431 178.388 176.094 -0.228 0.000 1.051 242 V CA 1.123 63.272 62.300 -0.251 0.000 1.018 242 V CB -0.327 31.334 31.823 -0.269 0.000 0.641 242 V HN 0.197 nan 8.190 nan 0.000 0.445 243 I N -0.270 120.160 120.570 -0.234 0.000 2.286 243 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 243 I C 2.412 178.492 176.117 -0.061 0.000 1.115 243 I CA 1.608 62.797 61.300 -0.185 0.000 1.392 243 I CB -1.301 36.611 38.000 -0.146 0.000 1.065 243 I HN 0.379 nan 8.210 nan 0.000 0.418 244 K N 0.905 121.265 120.400 -0.066 0.000 2.057 244 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 244 K C 2.173 178.761 176.600 -0.020 0.000 1.049 244 K CA 1.608 57.877 56.287 -0.030 0.000 0.931 244 K CB -0.098 32.372 32.500 -0.051 0.000 0.714 244 K HN 0.307 nan 8.250 nan 0.000 0.440 245 A N 0.844 123.624 122.820 -0.068 0.000 2.014 245 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 245 A C 1.893 179.493 177.584 0.028 0.000 1.163 245 A CA 0.959 52.966 52.037 -0.050 0.000 0.652 245 A CB -0.340 18.580 19.000 -0.133 0.000 0.808 245 A HN 0.185 nan 8.150 nan 0.000 0.449 246 L N -1.093 120.158 121.223 0.045 0.000 2.478 246 L HA -0.042 4.298 4.340 -0.000 0.000 0.223 246 L C 2.839 179.933 176.870 0.373 0.000 1.140 246 L CA 0.530 55.459 54.840 0.148 0.000 0.842 246 L CB -0.372 41.696 42.059 0.015 0.000 0.953 246 L HN 0.436 nan 8.230 nan 0.000 0.452 247 A N 0.433 123.424 122.820 0.284 0.000 1.872 247 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 247 A C 0.837 178.484 177.584 0.105 0.000 1.187 247 A CA 1.265 53.472 52.037 0.284 0.000 0.614 247 A CB -0.407 18.677 19.000 0.140 0.000 0.826 247 A HN 0.467 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.445 120.400 0.075 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.011 54.000 0.018 0.000 0.868 248 D CB 0.000 40.804 40.800 0.007 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683