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 5crx_1_A DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRIAEIA RIRVKDISRT DGGRMXXXXX XXXXXXXXXX XEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTXX DATA SEQUENCE XXXXXXXRNL DSETGAMVRL LE 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.670 174.700 -0.050 0.000 1.109 19 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 19 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 20 S N 3.016 118.697 115.700 -0.031 0.000 6.667 20 S HA 0.215 4.685 4.470 0.000 0.000 0.084 20 S C 0.429 175.030 174.600 0.001 0.000 1.309 20 S CA 0.182 58.372 58.200 -0.016 0.000 1.259 20 S CB -0.324 62.868 63.200 -0.014 0.000 1.772 20 S HN 0.551 nan 8.310 nan 0.000 0.565 21 D N 1.699 122.101 120.400 0.004 0.000 2.301 21 D HA 0.167 4.807 4.640 0.000 0.000 0.206 21 D C 1.755 178.066 176.300 0.017 0.000 0.979 21 D CA 1.053 55.060 54.000 0.011 0.000 0.874 21 D CB -0.029 40.776 40.800 0.008 0.000 0.968 21 D HN 0.702 nan 8.370 nan 0.000 0.510 22 E N 0.987 121.195 120.200 0.014 0.000 2.106 22 E HA -0.149 4.202 4.350 0.000 0.000 0.192 22 E C 2.042 178.661 176.600 0.031 0.000 0.984 22 E CA 1.041 57.453 56.400 0.019 0.000 0.806 22 E CB 0.123 29.829 29.700 0.011 0.000 0.750 22 E HN 0.124 nan 8.360 nan 0.000 0.458 23 V N 0.418 120.351 119.914 0.031 0.000 2.488 23 V HA -0.139 3.981 4.120 0.000 0.000 0.246 23 V C 2.531 178.670 176.094 0.075 0.000 1.046 23 V CA 1.889 64.224 62.300 0.058 0.000 1.053 23 V CB -0.547 31.308 31.823 0.052 0.000 0.679 23 V HN 0.272 nan 8.190 nan 0.000 0.458 24 R N 0.806 121.339 120.500 0.056 0.000 2.103 24 R HA -0.297 4.043 4.340 0.000 0.000 0.234 24 R C 2.479 178.810 176.300 0.051 0.000 1.132 24 R CA 2.692 58.822 56.100 0.050 0.000 0.925 24 R CB -0.551 29.767 30.300 0.030 0.000 0.842 24 R HN 0.633 nan 8.270 nan 0.000 0.430 25 K N 0.587 121.013 120.400 0.043 0.000 2.063 25 K HA -0.160 4.160 4.320 0.000 0.000 0.208 25 K C 1.776 178.415 176.600 0.065 0.000 1.048 25 K CA 2.141 58.456 56.287 0.046 0.000 0.928 25 K CB -0.268 32.254 32.500 0.037 0.000 0.713 25 K HN 0.256 nan 8.250 nan 0.000 0.442 26 N N 0.420 119.164 118.700 0.072 0.000 2.069 26 N HA -0.135 4.605 4.740 0.000 0.000 0.191 26 N C 1.509 177.091 175.510 0.121 0.000 1.031 26 N CA 1.307 54.413 53.050 0.092 0.000 0.852 26 N CB -0.279 38.262 38.487 0.091 0.000 1.018 26 N HN 0.141 nan 8.380 nan 0.000 0.423 27 L N 1.182 122.477 121.223 0.121 0.000 2.079 27 L HA -0.021 4.319 4.340 0.000 0.000 0.210 27 L C 2.278 179.246 176.870 0.163 0.000 1.081 27 L CA 1.169 56.097 54.840 0.147 0.000 0.752 27 L CB -1.146 40.981 42.059 0.113 0.000 0.896 27 L HN 0.251 nan 8.230 nan 0.000 0.433 28 M N -0.811 118.856 119.600 0.111 0.000 2.213 28 M HA -0.210 4.270 4.480 0.000 0.000 0.263 28 M C 1.660 178.044 176.300 0.140 0.000 1.062 28 M CA 1.385 56.744 55.300 0.099 0.000 1.105 28 M CB -0.354 32.276 32.600 0.050 0.000 1.385 28 M HN 0.208 nan 8.290 nan 0.000 0.417 29 D N 0.096 120.576 120.400 0.134 0.000 2.117 29 D HA -0.149 4.491 4.640 0.000 0.000 0.198 29 D C 1.768 178.177 176.300 0.181 0.000 0.982 29 D CA 1.179 55.257 54.000 0.131 0.000 0.828 29 D CB -0.283 40.583 40.800 0.110 0.000 0.967 29 D HN 0.296 nan 8.370 nan 0.000 0.464 30 M N -0.595 119.148 119.600 0.238 0.000 2.080 30 M HA -0.191 4.289 4.480 0.000 0.000 0.260 30 M C 1.886 178.396 176.300 0.351 0.000 1.068 30 M CA 1.394 56.904 55.300 0.351 0.000 1.109 30 M CB -0.125 32.720 32.600 0.409 0.000 1.342 30 M HN -0.030 nan 8.290 nan 0.000 0.405 31 F N -0.060 119.963 119.950 0.121 0.000 2.259 31 F HA -0.083 4.444 4.527 0.000 0.000 0.298 31 F C 2.444 178.240 175.800 -0.007 0.000 1.088 31 F CA 1.438 59.435 58.000 -0.005 0.000 1.358 31 F CB -0.241 38.742 39.000 -0.028 0.000 1.040 31 F HN 0.082 nan 8.300 nan 0.000 0.505 32 R N 0.299 120.944 120.500 0.241 0.000 2.070 32 R HA -0.140 4.200 4.340 0.000 0.000 0.232 32 R C 0.262 176.607 176.300 0.074 0.000 1.138 32 R CA 2.014 58.201 56.100 0.145 0.000 0.936 32 R CB -0.360 30.008 30.300 0.113 0.000 0.839 32 R HN 0.066 nan 8.270 nan 0.000 0.429 33 D N 0.320 120.766 120.400 0.077 0.000 3.179 33 D HA 0.015 4.655 4.640 0.000 0.000 0.267 33 D C 0.656 176.997 176.300 0.068 0.000 1.348 33 D CA -0.033 53.991 54.000 0.041 0.000 0.897 33 D CB 0.545 41.359 40.800 0.022 0.000 1.062 33 D HN 0.373 nan 8.370 nan 0.000 0.494 34 R N 0.301 120.814 120.500 0.023 0.000 2.189 34 R HA -0.109 4.231 4.340 0.000 0.000 0.223 34 R C 1.008 177.399 176.300 0.152 0.000 1.092 34 R CA 0.954 57.080 56.100 0.043 0.000 0.989 34 R CB -0.005 30.003 30.300 -0.487 0.000 0.876 34 R HN 0.065 nan 8.270 nan 0.000 0.457 35 Q N 0.082 119.899 119.800 0.028 0.000 2.452 35 Q HA 0.109 4.449 4.340 0.000 0.000 0.214 35 Q C 1.159 177.168 176.000 0.014 0.000 0.966 35 Q CA 0.536 56.358 55.803 0.031 0.000 0.964 35 Q CB 0.463 29.194 28.738 -0.011 0.000 0.992 35 Q HN 0.531 nan 8.270 nan 0.000 0.517 36 A N -0.682 122.117 122.820 -0.035 0.000 2.147 36 A HA 0.195 4.515 4.320 0.000 0.000 0.211 36 A C 0.075 177.423 177.584 -0.394 0.000 1.160 36 A CA 0.182 52.058 52.037 -0.268 0.000 0.781 36 A CB 0.423 19.150 19.000 -0.455 0.000 0.842 36 A HN 0.268 nan 8.150 nan 0.000 0.475 37 F N -0.337 119.713 119.950 0.166 0.000 2.579 37 F HA 0.447 4.974 4.527 0.000 0.000 0.324 37 F C 0.623 176.517 175.800 0.157 0.000 1.058 37 F CA -0.889 57.150 58.000 0.066 0.000 0.944 37 F CB 1.867 40.743 39.000 -0.206 0.000 1.245 37 F HN -0.095 nan 8.300 nan 0.000 0.477 38 S N 0.307 116.186 115.700 0.299 0.000 2.593 38 S HA 0.074 4.544 4.470 0.000 0.000 0.269 38 S C 0.850 175.607 174.600 0.262 0.000 1.334 38 S CA -0.710 57.615 58.200 0.207 0.000 1.015 38 S CB 1.006 64.295 63.200 0.149 0.000 0.912 38 S HN 0.707 nan 8.310 nan 0.000 0.541 39 E N 0.770 121.046 120.200 0.126 0.000 2.110 39 E HA -0.205 4.145 4.350 0.000 0.000 0.193 39 E C 1.337 178.006 176.600 0.115 0.000 0.988 39 E CA 1.551 58.011 56.400 0.101 0.000 0.804 39 E CB -0.472 29.179 29.700 -0.082 0.000 0.745 39 E HN 0.796 nan 8.360 nan 0.000 0.458 40 H N 0.174 119.310 119.070 0.111 0.000 2.387 40 H HA -0.037 4.519 4.556 0.000 0.000 0.299 40 H C 1.807 177.158 175.328 0.039 0.000 1.090 40 H CA 1.532 57.619 56.048 0.064 0.000 1.332 40 H CB 0.122 29.910 29.762 0.042 0.000 1.386 40 H HN 0.155 nan 8.280 nan 0.000 0.516 41 T N -0.453 114.187 114.554 0.144 0.000 2.737 41 T HA -0.186 4.164 4.350 0.000 0.000 0.265 41 T C 1.530 176.163 174.700 -0.110 0.000 1.038 41 T CA 1.126 63.201 62.100 -0.042 0.000 1.144 41 T CB -0.514 68.273 68.868 -0.136 0.000 0.866 41 T HN 0.451 nan 8.240 nan 0.000 0.434 42 W N 1.586 122.877 121.300 -0.015 0.000 2.338 42 W HA -0.056 4.604 4.660 0.000 0.000 0.304 42 W C 2.559 179.061 176.519 -0.029 0.000 1.212 42 W CA 0.779 58.102 57.345 -0.038 0.000 1.264 42 W CB -0.109 29.338 29.460 -0.022 0.000 1.142 42 W HN 0.141 nan 8.180 nan 0.000 0.512 43 K N -0.879 119.656 120.400 0.226 0.000 2.057 43 K HA -0.191 4.129 4.320 0.000 0.000 0.207 43 K C 2.049 178.696 176.600 0.078 0.000 1.049 43 K CA 1.436 57.808 56.287 0.142 0.000 0.931 43 K CB -0.397 32.185 32.500 0.136 0.000 0.714 43 K HN -0.035 nan 8.250 nan 0.000 0.440 44 M N -0.022 119.600 119.600 0.038 0.000 2.099 44 M HA -0.066 4.414 4.480 0.000 0.000 0.262 44 M C 2.065 178.328 176.300 -0.060 0.000 1.067 44 M CA 1.118 56.403 55.300 -0.025 0.000 1.124 44 M CB -0.926 31.642 32.600 -0.054 0.000 1.353 44 M HN 0.151 nan 8.290 nan 0.000 0.410 45 L N 0.866 122.039 121.223 -0.084 0.000 1.971 45 L HA -0.197 4.143 4.340 0.000 0.000 0.215 45 L C 2.208 179.080 176.870 0.003 0.000 1.072 45 L CA 1.919 56.701 54.840 -0.097 0.000 0.758 45 L CB -1.052 40.887 42.059 -0.199 0.000 0.889 45 L HN 0.264 nan 8.230 nan 0.000 0.433 46 L N -0.968 120.305 121.223 0.082 0.000 2.079 46 L HA -0.227 4.113 4.340 0.000 0.000 0.210 46 L C 2.744 179.632 176.870 0.029 0.000 1.081 46 L CA 1.571 56.460 54.840 0.082 0.000 0.752 46 L CB -1.040 41.086 42.059 0.113 0.000 0.896 46 L HN 0.454 nan 8.230 nan 0.000 0.433 47 S N -0.261 115.451 115.700 0.020 0.000 2.356 47 S HA -0.157 4.313 4.470 0.000 0.000 0.223 47 S C 2.010 176.610 174.600 -0.001 0.000 1.032 47 S CA 1.502 59.709 58.200 0.012 0.000 1.005 47 S CB -0.224 62.982 63.200 0.010 0.000 0.867 47 S HN 0.173 nan 8.310 nan 0.000 0.449 48 V N 1.085 120.957 119.914 -0.071 0.000 2.407 48 V HA -0.188 3.932 4.120 0.000 0.000 0.248 48 V C 2.680 178.811 176.094 0.061 0.000 1.055 48 V CA 1.825 64.049 62.300 -0.126 0.000 1.049 48 V CB -0.963 30.698 31.823 -0.269 0.000 0.662 48 V HN 0.692 nan 8.190 nan 0.000 0.455 49 C N -0.568 118.758 119.300 0.044 0.000 2.429 49 C HA -0.121 4.339 4.460 0.000 0.000 0.277 49 C C 2.864 177.806 174.990 -0.079 0.000 1.262 49 C CA 0.764 59.809 59.018 0.044 0.000 1.733 49 C CB -1.156 26.569 27.740 -0.025 0.000 2.010 49 C HN 0.492 nan 8.230 nan 0.000 0.483 50 R N 0.643 121.111 120.500 -0.054 0.000 2.081 50 R HA -0.147 4.193 4.340 0.000 0.000 0.235 50 R C 2.530 178.835 176.300 0.008 0.000 1.131 50 R CA 1.829 57.889 56.100 -0.066 0.000 0.960 50 R CB -0.486 29.805 30.300 -0.016 0.000 0.856 50 R HN 0.594 nan 8.270 nan 0.000 0.436 51 S N 0.316 116.098 115.700 0.137 0.000 2.371 51 S HA -0.152 4.318 4.470 0.000 0.000 0.224 51 S C 1.726 176.525 174.600 0.332 0.000 1.029 51 S CA 0.643 59.016 58.200 0.288 0.000 0.978 51 S CB -0.349 63.131 63.200 0.466 0.000 0.833 51 S HN 0.623 nan 8.310 nan 0.000 0.466 52 W N 2.123 123.441 121.300 0.030 0.000 2.358 52 W HA -0.132 4.528 4.660 0.000 0.000 0.303 52 W C 2.118 178.595 176.519 -0.069 0.000 1.208 52 W CA 1.278 58.479 57.345 -0.240 0.000 1.274 52 W CB -0.668 28.630 29.460 -0.271 0.000 1.138 52 W HN 0.470 nan 8.180 nan 0.000 0.515 53 A N 1.591 124.174 122.820 -0.395 0.000 1.845 53 A HA -0.115 4.206 4.320 0.000 0.000 0.215 53 A C 2.236 179.587 177.584 -0.388 0.000 1.195 53 A CA 2.913 54.549 52.037 -0.669 0.000 0.616 53 A CB -1.556 16.957 19.000 -0.812 0.000 0.832 53 A HN 0.387 nan 8.150 nan 0.000 0.443 54 A N -1.311 121.387 122.820 -0.202 0.000 1.869 54 A HA -0.283 4.037 4.320 0.000 0.000 0.218 54 A C 2.048 179.564 177.584 -0.114 0.000 1.203 54 A CA 2.040 54.008 52.037 -0.114 0.000 0.638 54 A CB -1.397 17.598 19.000 -0.008 0.000 0.831 54 A HN 0.975 nan 8.150 nan 0.000 0.450 55 W N 0.017 121.217 121.300 -0.167 0.000 2.308 55 W HA -0.289 4.371 4.660 0.000 0.000 0.301 55 W C 2.340 178.692 176.519 -0.279 0.000 1.220 55 W CA 1.952 59.187 57.345 -0.184 0.000 1.240 55 W CB -0.695 28.756 29.460 -0.015 0.000 1.142 55 W HN 0.392 nan 8.180 nan 0.000 0.521 56 C N 0.363 119.434 119.300 -0.383 0.000 2.429 56 C HA -0.159 4.301 4.460 0.000 0.000 0.277 56 C C 2.798 177.493 174.990 -0.491 0.000 1.262 56 C CA 1.629 60.295 59.018 -0.586 0.000 1.733 56 C CB -1.357 26.033 27.740 -0.584 0.000 2.010 56 C HN 0.452 nan 8.230 nan 0.000 0.483 57 K N 0.449 120.638 120.400 -0.351 0.000 1.991 57 K HA -0.220 4.100 4.320 0.000 0.000 0.212 57 K C 1.981 178.404 176.600 -0.295 0.000 1.049 57 K CA 1.735 57.871 56.287 -0.250 0.000 0.932 57 K CB -0.506 31.881 32.500 -0.187 0.000 0.717 57 K HN 0.339 nan 8.250 nan 0.000 0.441 58 L N 2.058 123.073 121.223 -0.347 0.000 1.997 58 L HA -0.239 4.101 4.340 0.000 0.000 0.216 58 L C 1.188 177.798 176.870 -0.433 0.000 1.074 58 L CA 1.998 56.626 54.840 -0.354 0.000 0.763 58 L CB -0.526 41.297 42.059 -0.394 0.000 0.890 58 L HN 0.303 nan 8.230 nan 0.000 0.434 59 N N 0.584 118.861 118.700 -0.705 0.000 2.362 59 N HA -0.034 4.706 4.740 0.000 0.000 0.204 59 N C -0.382 174.863 175.510 -0.442 0.000 1.166 59 N CA 0.231 52.863 53.050 -0.697 0.000 0.831 59 N CB -0.321 37.368 38.487 -1.330 0.000 1.008 59 N HN 0.434 nan 8.380 nan 0.000 0.472 60 N N 2.149 120.654 118.700 -0.325 0.000 2.669 60 N HA -0.181 4.559 4.740 0.000 0.000 0.266 60 N C -0.840 174.581 175.510 -0.148 0.000 1.024 60 N CA 1.060 53.994 53.050 -0.193 0.000 0.766 60 N CB -0.515 37.892 38.487 -0.134 0.000 0.898 60 N HN 0.458 nan 8.380 nan 0.000 0.548 61 R N 0.314 120.716 120.500 -0.162 0.000 2.725 61 R HA 0.331 4.671 4.340 0.000 0.000 0.277 61 R C 0.141 176.439 176.300 -0.003 0.000 0.987 61 R CA -0.943 55.124 56.100 -0.056 0.000 0.901 61 R CB 1.789 32.081 30.300 -0.014 0.000 1.207 61 R HN 0.152 nan 8.270 nan 0.000 0.463 62 K N 2.534 122.975 120.400 0.068 0.000 2.383 62 K HA 0.043 4.363 4.320 0.000 0.000 0.286 62 K C 0.905 177.630 176.600 0.209 0.000 1.051 62 K CA -0.319 56.030 56.287 0.103 0.000 0.974 62 K CB 0.449 32.988 32.500 0.066 0.000 0.968 62 K HN 0.740 nan 8.250 nan 0.000 0.475 63 W N 5.676 127.019 121.300 0.071 0.000 3.047 63 W HA 0.138 4.798 4.660 0.000 0.000 0.250 63 W C -1.174 175.728 176.519 0.638 0.000 1.314 63 W CA -0.488 56.959 57.345 0.169 0.000 1.540 63 W CB -0.105 29.238 29.460 -0.195 0.000 1.127 63 W HN 0.435 nan 8.180 nan 0.000 0.679 64 F N 2.785 122.508 119.950 -0.379 0.000 2.670 64 F HA 0.376 4.903 4.527 0.000 0.000 0.332 64 F C -2.579 173.048 175.800 -0.287 0.000 1.179 64 F CA -1.894 55.793 58.000 -0.521 0.000 1.076 64 F CB 1.115 39.322 39.000 -1.321 0.000 1.322 64 F HN -0.369 nan 8.300 nan 0.000 0.515 65 P HA 0.341 nan 4.420 nan 0.000 0.275 65 P C -1.071 176.269 177.300 0.067 0.000 1.228 65 P CA -0.339 62.435 63.100 -0.543 0.000 0.786 65 P CB 1.084 32.507 31.700 -0.462 0.000 0.927 66 A N 2.618 125.678 122.820 0.401 0.000 2.409 66 A HA 0.243 4.563 4.320 0.000 0.000 0.262 66 A C -0.001 177.673 177.584 0.151 0.000 1.113 66 A CA -0.302 51.969 52.037 0.389 0.000 0.790 66 A CB -0.285 18.876 19.000 0.268 0.000 1.046 66 A HN 0.557 nan 8.150 nan 0.000 0.496 67 E N 4.440 124.760 120.200 0.200 0.000 2.175 67 E HA 0.292 4.642 4.350 0.000 0.000 0.278 67 E C -1.775 174.886 176.600 0.101 0.000 0.969 67 E CA -1.887 54.580 56.400 0.113 0.000 0.796 67 E CB 1.108 30.880 29.700 0.120 0.000 1.104 67 E HN 0.412 nan 8.360 nan 0.000 0.395 68 P HA -0.329 nan 4.420 nan 0.000 0.218 68 P C 1.159 178.500 177.300 0.068 0.000 1.132 68 P CA 1.424 64.537 63.100 0.022 0.000 0.968 68 P CB 0.326 32.033 31.700 0.011 0.000 0.783 69 E N -0.482 119.770 120.200 0.088 0.000 2.097 69 E HA -0.191 4.159 4.350 0.000 0.000 0.196 69 E C 1.767 178.479 176.600 0.186 0.000 1.000 69 E CA 1.526 57.994 56.400 0.114 0.000 0.804 69 E CB -1.044 28.719 29.700 0.104 0.000 0.740 69 E HN 0.204 nan 8.360 nan 0.000 0.454 70 D N -0.769 119.779 120.400 0.247 0.000 2.078 70 D HA -0.130 4.510 4.640 0.000 0.000 0.193 70 D C 2.071 178.639 176.300 0.447 0.000 0.990 70 D CA 1.371 55.624 54.000 0.422 0.000 0.827 70 D CB -0.514 40.582 40.800 0.493 0.000 0.975 70 D HN 0.063 nan 8.370 nan 0.000 0.451 71 V N 1.290 121.381 119.914 0.295 0.000 2.214 71 V HA -0.308 3.812 4.120 0.000 0.000 0.247 71 V C 2.592 178.751 176.094 0.109 0.000 1.051 71 V CA 2.199 64.557 62.300 0.097 0.000 1.003 71 V CB -0.616 31.145 31.823 -0.102 0.000 0.635 71 V HN 0.206 nan 8.190 nan 0.000 0.447 72 R N 0.111 120.653 120.500 0.069 0.000 2.196 72 R HA -0.333 4.007 4.340 0.000 0.000 0.244 72 R C 1.982 178.315 176.300 0.056 0.000 1.121 72 R CA 2.901 59.029 56.100 0.046 0.000 0.930 72 R CB -0.876 29.456 30.300 0.054 0.000 0.890 72 R HN 0.590 nan 8.270 nan 0.000 0.435 73 D N -0.726 119.748 120.400 0.124 0.000 2.133 73 D HA -0.227 4.413 4.640 0.000 0.000 0.192 73 D C 1.628 177.924 176.300 -0.006 0.000 1.001 73 D CA 1.673 55.769 54.000 0.161 0.000 0.844 73 D CB -0.686 40.338 40.800 0.374 0.000 0.944 73 D HN 0.406 nan 8.370 nan 0.000 0.447 74 Y N 1.333 121.359 120.300 -0.456 0.000 2.114 74 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 74 Y C 2.124 177.831 175.900 -0.322 0.000 1.165 74 Y CA 1.403 58.975 58.100 -0.879 0.000 1.148 74 Y CB -0.556 37.570 38.460 -0.556 0.000 0.972 74 Y HN -0.023 nan 8.280 nan 0.000 0.504 75 L N -0.564 120.504 121.223 -0.258 0.000 2.017 75 L HA -0.247 4.093 4.340 0.000 0.000 0.208 75 L C 2.486 179.210 176.870 -0.244 0.000 1.073 75 L CA 1.394 56.046 54.840 -0.313 0.000 0.745 75 L CB -0.813 41.162 42.059 -0.141 0.000 0.894 75 L HN 0.256 nan 8.230 nan 0.000 0.432 76 L N -1.225 119.930 121.223 -0.114 0.000 2.353 76 L HA -0.245 4.095 4.340 0.000 0.000 0.220 76 L C 2.590 179.433 176.870 -0.045 0.000 1.133 76 L CA 0.917 55.720 54.840 -0.060 0.000 0.798 76 L CB -0.638 41.426 42.059 0.009 0.000 0.922 76 L HN 0.289 nan 8.230 nan 0.000 0.445 77 Y N 0.818 120.994 120.300 -0.207 0.000 2.220 77 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 77 Y C 2.200 177.963 175.900 -0.229 0.000 1.129 77 Y CA 1.252 59.253 58.100 -0.165 0.000 1.161 77 Y CB -0.230 38.107 38.460 -0.205 0.000 0.997 77 Y HN -0.018 nan 8.280 nan 0.000 0.522 78 L N 0.365 121.206 121.223 -0.638 0.000 2.093 78 L HA -0.211 4.129 4.340 0.000 0.000 0.208 78 L C 2.683 179.286 176.870 -0.444 0.000 1.085 78 L CA 1.773 56.192 54.840 -0.703 0.000 0.755 78 L CB -0.799 40.831 42.059 -0.715 0.000 0.904 78 L HN 0.316 nan 8.230 nan 0.000 0.435 79 Q N 0.582 120.193 119.800 -0.315 0.000 2.030 79 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 79 Q C 2.312 178.198 176.000 -0.189 0.000 0.986 79 Q CA 2.271 57.949 55.803 -0.207 0.000 0.843 79 Q CB -0.127 28.526 28.738 -0.141 0.000 0.904 79 Q HN 0.495 nan 8.270 nan 0.000 0.420 80 A N 0.923 123.635 122.820 -0.181 0.000 1.902 80 A HA -0.182 4.138 4.320 0.000 0.000 0.217 80 A C 2.094 179.563 177.584 -0.192 0.000 1.181 80 A CA 1.404 53.360 52.037 -0.135 0.000 0.623 80 A CB -0.657 18.301 19.000 -0.069 0.000 0.818 80 A HN 0.411 nan 8.150 nan 0.000 0.443 81 R N -1.290 119.003 120.500 -0.346 0.000 2.276 81 R HA -0.145 4.196 4.340 0.000 0.000 0.243 81 R C 1.448 177.614 176.300 -0.224 0.000 1.161 81 R CA 0.992 56.873 56.100 -0.366 0.000 1.007 81 R CB -0.395 29.552 30.300 -0.588 0.000 0.867 81 R HN 0.857 nan 8.270 nan 0.000 0.472 82 G N -0.506 108.177 108.800 -0.195 0.000 2.175 82 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 82 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 82 G C 0.140 174.956 174.900 -0.140 0.000 0.982 82 G CA -0.055 44.963 45.100 -0.138 0.000 0.641 82 G HN 0.173 nan 8.290 nan 0.000 0.527 83 L N 0.892 122.003 121.223 -0.187 0.000 2.514 83 L HA 0.420 4.761 4.340 0.000 0.000 0.280 83 L C 1.503 178.295 176.870 -0.131 0.000 1.223 83 L CA 0.463 55.200 54.840 -0.171 0.000 0.864 83 L CB 0.138 42.048 42.059 -0.247 0.000 1.118 83 L HN 0.448 nan 8.230 nan 0.000 0.494 84 A N 3.396 126.159 122.820 -0.093 0.000 2.409 84 A HA 0.230 4.550 4.320 0.000 0.000 0.246 84 A C 1.268 178.809 177.584 -0.073 0.000 1.099 84 A CA -0.403 51.593 52.037 -0.068 0.000 0.789 84 A CB 0.457 19.432 19.000 -0.043 0.000 1.053 84 A HN 0.596 nan 8.150 nan 0.000 0.503 85 V N 0.921 120.802 119.914 -0.056 0.000 2.261 85 V HA -0.175 3.945 4.120 0.000 0.000 0.246 85 V C 2.569 178.639 176.094 -0.039 0.000 1.047 85 V CA 2.243 64.511 62.300 -0.053 0.000 1.015 85 V CB -0.756 31.043 31.823 -0.040 0.000 0.642 85 V HN 0.890 nan 8.190 nan 0.000 0.446 86 K N 0.257 120.642 120.400 -0.025 0.000 2.127 86 K HA -0.178 4.142 4.320 0.000 0.000 0.208 86 K C 2.208 178.806 176.600 -0.002 0.000 1.047 86 K CA 2.013 58.293 56.287 -0.011 0.000 0.927 86 K CB -1.018 31.481 32.500 -0.003 0.000 0.716 86 K HN 0.536 nan 8.250 nan 0.000 0.450 87 T N 0.997 115.545 114.554 -0.011 0.000 2.812 87 T HA 0.044 4.395 4.350 0.000 0.000 0.264 87 T C 1.869 176.593 174.700 0.040 0.000 1.042 87 T CA 1.017 63.128 62.100 0.019 0.000 1.140 87 T CB -0.027 68.830 68.868 -0.018 0.000 0.870 87 T HN 0.143 nan 8.240 nan 0.000 0.445 88 I N 0.980 121.518 120.570 -0.053 0.000 2.315 88 I HA -0.180 3.990 4.170 0.000 0.000 0.248 88 I C 2.660 178.778 176.117 0.002 0.000 1.117 88 I CA 1.317 62.566 61.300 -0.085 0.000 1.404 88 I CB -0.523 37.392 38.000 -0.141 0.000 1.071 88 I HN 0.288 nan 8.210 nan 0.000 0.419 89 Q N 0.371 120.169 119.800 -0.004 0.000 2.170 89 Q HA -0.282 4.058 4.340 0.000 0.000 0.203 89 Q C 2.185 178.196 176.000 0.017 0.000 0.976 89 Q CA 1.623 57.425 55.803 -0.001 0.000 0.858 89 Q CB -0.065 28.667 28.738 -0.010 0.000 0.907 89 Q HN 0.433 nan 8.270 nan 0.000 0.433 90 Q N -0.426 119.399 119.800 0.042 0.000 2.123 90 Q HA -0.170 4.171 4.340 0.000 0.000 0.199 90 Q C 1.558 177.575 176.000 0.029 0.000 0.966 90 Q CA 1.455 57.272 55.803 0.024 0.000 0.845 90 Q CB -0.051 28.706 28.738 0.031 0.000 0.907 90 Q HN 0.496 nan 8.270 nan 0.000 0.439 91 H N -0.262 118.801 119.070 -0.012 0.000 2.353 91 H HA -0.089 4.467 4.556 0.000 0.000 0.300 91 H C 1.972 177.300 175.328 0.000 0.000 1.090 91 H CA 1.524 57.594 56.048 0.036 0.000 1.327 91 H CB 0.141 29.955 29.762 0.087 0.000 1.383 91 H HN 0.312 nan 8.280 nan 0.000 0.508 92 L N 0.168 121.439 121.223 0.081 0.000 2.109 92 L HA -0.059 4.281 4.340 0.000 0.000 0.207 92 L C 2.650 179.489 176.870 -0.051 0.000 1.086 92 L CA 1.056 55.886 54.840 -0.016 0.000 0.760 92 L CB -0.531 41.510 42.059 -0.030 0.000 0.910 92 L HN 0.262 nan 8.230 nan 0.000 0.437 93 G N -0.919 107.858 108.800 -0.039 0.000 2.440 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 93 G C 1.396 176.244 174.900 -0.087 0.000 1.154 93 G CA 0.298 45.363 45.100 -0.059 0.000 0.767 93 G HN 0.331 nan 8.290 nan 0.000 0.552 94 Q N -0.405 119.335 119.800 -0.099 0.000 2.119 94 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 94 Q C 2.710 178.662 176.000 -0.080 0.000 0.972 94 Q CA 0.474 56.200 55.803 -0.127 0.000 0.847 94 Q CB -0.523 28.128 28.738 -0.146 0.000 0.903 94 Q HN 0.348 nan 8.270 nan 0.000 0.433 95 L N 1.767 122.943 121.223 -0.079 0.000 1.989 95 L HA -0.173 4.167 4.340 0.000 0.000 0.211 95 L C 1.825 178.706 176.870 0.018 0.000 1.071 95 L CA 1.655 56.460 54.840 -0.059 0.000 0.749 95 L CB -1.391 40.520 42.059 -0.247 0.000 0.890 95 L HN 0.224 nan 8.230 nan 0.000 0.431 96 N N -1.176 117.488 118.700 -0.059 0.000 2.205 96 N HA -0.217 4.523 4.740 0.000 0.000 0.186 96 N C 1.820 177.346 175.510 0.027 0.000 1.015 96 N CA 1.064 54.096 53.050 -0.030 0.000 0.862 96 N CB -0.259 38.198 38.487 -0.051 0.000 0.986 96 N HN 0.354 nan 8.380 nan 0.000 0.429 97 M N 0.263 119.851 119.600 -0.020 0.000 2.081 97 M HA -0.088 4.392 4.480 0.000 0.000 0.261 97 M C 2.039 178.333 176.300 -0.011 0.000 1.075 97 M CA 1.058 56.319 55.300 -0.065 0.000 1.133 97 M CB -0.422 32.052 32.600 -0.210 0.000 1.330 97 M HN 0.102 nan 8.290 nan 0.000 0.414 98 L N 0.504 121.731 121.223 0.007 0.000 2.051 98 L HA -0.307 4.033 4.340 0.000 0.000 0.214 98 L C 2.403 179.335 176.870 0.102 0.000 1.076 98 L CA 2.010 56.877 54.840 0.045 0.000 0.758 98 L CB -0.903 41.207 42.059 0.084 0.000 0.890 98 L HN 0.412 nan 8.230 nan 0.000 0.433 99 H N -1.388 117.746 119.070 0.107 0.000 2.403 99 H HA -0.086 4.470 4.556 0.000 0.000 0.298 99 H C 2.335 177.707 175.328 0.073 0.000 1.059 99 H CA 1.347 57.470 56.048 0.126 0.000 1.363 99 H CB 0.190 29.993 29.762 0.068 0.000 1.410 99 H HN 0.301 nan 8.280 nan 0.000 0.528 100 R N 1.133 121.733 120.500 0.166 0.000 2.096 100 R HA -0.048 4.292 4.340 0.000 0.000 0.235 100 R C 1.091 177.449 176.300 0.097 0.000 1.127 100 R CA 0.743 56.904 56.100 0.102 0.000 0.968 100 R CB 0.202 30.544 30.300 0.070 0.000 0.861 100 R HN -0.006 nan 8.270 nan 0.000 0.440 101 R N 0.926 121.487 120.500 0.101 0.000 4.054 101 R HA 0.185 4.526 4.340 0.000 0.000 0.227 101 R C -0.753 175.616 176.300 0.114 0.000 1.902 101 R CA 0.169 56.336 56.100 0.112 0.000 1.590 101 R CB -0.271 30.103 30.300 0.122 0.000 1.245 101 R HN 0.120 nan 8.270 nan 0.000 0.647 102 S N -2.600 113.160 115.700 0.100 0.000 2.580 102 S HA 0.197 4.667 4.470 0.000 0.000 0.281 102 S C 0.908 175.543 174.600 0.057 0.000 1.129 102 S CA -0.441 57.813 58.200 0.090 0.000 0.862 102 S CB 1.374 64.650 63.200 0.126 0.000 1.090 102 S HN 0.281 nan 8.310 nan 0.000 0.451 103 G N 0.721 109.542 108.800 0.036 0.000 2.532 103 G HA2 -0.122 3.838 3.960 0.000 0.000 0.222 103 G HA3 -0.122 3.838 3.960 0.000 0.000 0.222 103 G C 0.431 175.337 174.900 0.010 0.000 1.102 103 G CA 0.947 46.058 45.100 0.019 0.000 0.742 103 G HN 0.584 nan 8.290 nan 0.000 0.577 104 L N 1.338 122.559 121.223 -0.003 0.000 2.461 104 L HA 0.287 4.628 4.340 0.000 0.000 0.272 104 L C -1.224 175.692 176.870 0.078 0.000 1.197 104 L CA -1.870 52.975 54.840 0.007 0.000 0.836 104 L CB -0.016 42.011 42.059 -0.054 0.000 1.105 104 L HN -0.066 nan 8.230 nan 0.000 0.477 105 P HA 0.142 nan 4.420 nan 0.000 0.327 105 P C -0.870 176.468 177.300 0.063 0.000 1.342 105 P CA -0.171 62.958 63.100 0.048 0.000 0.761 105 P CB 0.476 32.183 31.700 0.011 0.000 1.675 106 R N -0.691 119.800 120.500 -0.015 0.000 2.575 106 R HA 0.300 4.641 4.340 0.000 0.000 0.293 106 R C -1.769 174.446 176.300 -0.142 0.000 0.983 106 R CA -1.773 54.275 56.100 -0.086 0.000 0.887 106 R CB 1.874 32.151 30.300 -0.039 0.000 1.184 106 R HN 0.294 nan 8.270 nan 0.000 0.445 107 P HA -0.163 nan 4.420 nan 0.000 0.218 107 P C 1.095 178.323 177.300 -0.119 0.000 1.148 107 P CA 1.245 64.228 63.100 -0.195 0.000 0.822 107 P CB 0.337 31.869 31.700 -0.280 0.000 0.784 108 S N -0.396 115.238 115.700 -0.110 0.000 2.500 108 S HA -0.078 4.392 4.470 0.000 0.000 0.239 108 S C 0.857 175.427 174.600 -0.050 0.000 0.989 108 S CA 0.834 58.991 58.200 -0.070 0.000 0.951 108 S CB -0.835 62.328 63.200 -0.062 0.000 0.759 108 S HN 0.121 nan 8.310 nan 0.000 0.523 109 D N 1.278 121.648 120.400 -0.050 0.000 2.395 109 D HA 0.148 4.788 4.640 0.000 0.000 0.226 109 D C 0.201 176.484 176.300 -0.029 0.000 1.146 109 D CA 0.058 54.039 54.000 -0.033 0.000 0.830 109 D CB 0.265 41.049 40.800 -0.026 0.000 0.958 109 D HN 0.386 nan 8.370 nan 0.000 0.501 110 S N -0.565 115.115 115.700 -0.033 0.000 2.532 110 S HA 0.279 4.749 4.470 0.000 0.000 0.301 110 S C 0.963 175.553 174.600 -0.017 0.000 1.083 110 S CA -0.701 57.485 58.200 -0.024 0.000 1.025 110 S CB 2.801 65.985 63.200 -0.027 0.000 1.056 110 S HN -0.179 nan 8.310 nan 0.000 0.494 111 N N 2.317 121.011 118.700 -0.010 0.000 2.000 111 N HA -0.164 4.576 4.740 0.000 0.000 0.198 111 N C 1.996 177.502 175.510 -0.006 0.000 1.057 111 N CA 2.526 55.572 53.050 -0.006 0.000 0.858 111 N CB -1.276 37.210 38.487 -0.002 0.000 1.057 111 N HN 0.869 nan 8.380 nan 0.000 0.423 112 A N 0.531 123.350 122.820 -0.001 0.000 1.863 112 A HA -0.206 4.114 4.320 0.000 0.000 0.218 112 A C 2.616 180.197 177.584 -0.004 0.000 1.233 112 A CA 2.723 54.762 52.037 0.003 0.000 0.655 112 A CB -1.397 17.611 19.000 0.014 0.000 0.839 112 A HN 0.224 nan 8.150 nan 0.000 0.454 113 V N -0.247 119.660 119.914 -0.012 0.000 2.380 113 V HA -0.267 3.853 4.120 0.000 0.000 0.251 113 V C 2.820 178.898 176.094 -0.027 0.000 1.063 113 V CA 2.489 64.774 62.300 -0.025 0.000 1.055 113 V CB -0.718 31.077 31.823 -0.045 0.000 0.657 113 V HN 0.611 nan 8.190 nan 0.000 0.455 114 S N -0.546 115.140 115.700 -0.023 0.000 2.387 114 S HA -0.009 4.461 4.470 0.000 0.000 0.226 114 S C 1.811 176.401 174.600 -0.017 0.000 1.026 114 S CA 1.198 59.385 58.200 -0.021 0.000 0.972 114 S CB -0.195 62.994 63.200 -0.018 0.000 0.814 114 S HN 0.488 nan 8.310 nan 0.000 0.477 115 L N 1.456 122.671 121.223 -0.013 0.000 2.109 115 L HA -0.057 4.283 4.340 0.000 0.000 0.207 115 L C 2.339 179.202 176.870 -0.013 0.000 1.086 115 L CA 0.735 55.569 54.840 -0.010 0.000 0.760 115 L CB -0.759 41.297 42.059 -0.005 0.000 0.910 115 L HN 0.255 nan 8.230 nan 0.000 0.437 116 V N -3.306 116.600 119.914 -0.014 0.000 2.427 116 V HA -0.271 3.849 4.120 0.000 0.000 0.248 116 V C 2.448 178.525 176.094 -0.028 0.000 1.051 116 V CA 1.369 63.657 62.300 -0.019 0.000 1.048 116 V CB -0.712 31.099 31.823 -0.019 0.000 0.666 116 V HN 0.300 nan 8.190 nan 0.000 0.456 117 M N 0.225 119.807 119.600 -0.030 0.000 2.086 117 M HA -0.074 4.406 4.480 0.000 0.000 0.261 117 M C 2.350 178.633 176.300 -0.029 0.000 1.067 117 M CA 1.738 57.017 55.300 -0.034 0.000 1.116 117 M CB -0.861 31.719 32.600 -0.032 0.000 1.348 117 M HN 0.179 nan 8.290 nan 0.000 0.407 118 R N -0.499 119.987 120.500 -0.023 0.000 2.094 118 R HA -0.229 4.111 4.340 0.000 0.000 0.239 118 R C 2.334 178.622 176.300 -0.020 0.000 1.137 118 R CA 2.332 58.420 56.100 -0.019 0.000 0.943 118 R CB -0.411 29.880 30.300 -0.015 0.000 0.850 118 R HN 0.486 nan 8.270 nan 0.000 0.433 119 R N 0.389 120.877 120.500 -0.019 0.000 2.075 119 R HA -0.071 4.269 4.340 0.000 0.000 0.232 119 R C 2.199 178.484 176.300 -0.025 0.000 1.126 119 R CA 1.609 57.698 56.100 -0.019 0.000 0.963 119 R CB -0.631 29.660 30.300 -0.015 0.000 0.858 119 R HN 0.188 nan 8.270 nan 0.000 0.435 120 I N 0.909 121.460 120.570 -0.033 0.000 2.163 120 I HA -0.267 3.903 4.170 0.000 0.000 0.243 120 I C 2.831 178.923 176.117 -0.042 0.000 1.085 120 I CA 1.733 63.007 61.300 -0.044 0.000 1.347 120 I CB -0.292 37.673 38.000 -0.059 0.000 1.044 120 I HN 0.264 nan 8.210 nan 0.000 0.408 121 R N 2.020 122.498 120.500 -0.037 0.000 2.080 121 R HA -0.248 4.092 4.340 0.000 0.000 0.236 121 R C 2.236 178.520 176.300 -0.028 0.000 1.137 121 R CA 2.367 58.447 56.100 -0.032 0.000 0.943 121 R CB -0.466 29.818 30.300 -0.027 0.000 0.846 121 R HN 0.433 nan 8.270 nan 0.000 0.431 122 K N 0.271 120.657 120.400 -0.024 0.000 1.985 122 K HA -0.157 4.163 4.320 0.000 0.000 0.210 122 K C 1.878 178.465 176.600 -0.022 0.000 1.047 122 K CA 1.740 58.015 56.287 -0.020 0.000 0.932 122 K CB -0.490 32.001 32.500 -0.017 0.000 0.716 122 K HN 0.296 nan 8.250 nan 0.000 0.439 123 E N 0.788 120.974 120.200 -0.023 0.000 2.086 123 E HA -0.239 4.111 4.350 0.000 0.000 0.205 123 E C 1.934 178.518 176.600 -0.027 0.000 1.027 123 E CA 1.925 58.311 56.400 -0.024 0.000 0.830 123 E CB -0.327 29.357 29.700 -0.026 0.000 0.751 123 E HN 0.432 nan 8.360 nan 0.000 0.456 124 N N -0.090 118.589 118.700 -0.033 0.000 2.453 124 N HA -0.087 4.653 4.740 0.000 0.000 0.183 124 N C 1.344 176.836 175.510 -0.030 0.000 1.041 124 N CA 0.415 53.443 53.050 -0.037 0.000 0.900 124 N CB 0.217 38.676 38.487 -0.046 0.000 0.961 124 N HN -0.020 nan 8.380 nan 0.000 0.443 125 V N 0.111 120.010 119.914 -0.025 0.000 3.649 125 V HA 0.033 4.153 4.120 0.000 0.000 0.275 125 V C 0.310 176.392 176.094 -0.019 0.000 1.281 125 V CA 0.833 63.120 62.300 -0.021 0.000 1.143 125 V CB -0.072 31.740 31.823 -0.019 0.000 0.892 125 V HN 0.122 nan 8.190 nan 0.000 0.441 126 D N 0.137 120.525 120.400 -0.019 0.000 2.441 126 D HA 0.282 4.922 4.640 0.000 0.000 0.210 126 D C 1.909 178.198 176.300 -0.017 0.000 1.102 126 D CA 0.848 54.838 54.000 -0.017 0.000 0.840 126 D CB 0.566 41.357 40.800 -0.015 0.000 0.990 126 D HN 0.363 nan 8.370 nan 0.000 0.505 127 A N 0.322 123.130 122.820 -0.021 0.000 1.850 127 A HA 0.469 4.789 4.320 0.000 0.000 0.212 127 A C 1.754 179.327 177.584 -0.020 0.000 1.208 127 A CA 1.467 53.491 52.037 -0.021 0.000 0.609 127 A CB -0.135 18.849 19.000 -0.027 0.000 0.860 127 A HN 0.277 nan 8.150 nan 0.000 0.448 128 G N -1.112 107.676 108.800 -0.021 0.000 3.698 128 G HA2 0.028 3.988 3.960 0.000 0.000 0.222 128 G HA3 0.028 3.988 3.960 0.000 0.000 0.222 128 G C -0.384 174.504 174.900 -0.019 0.000 0.908 128 G CA -0.035 45.054 45.100 -0.018 0.000 1.077 128 G HN 0.341 nan 8.290 nan 0.000 0.709 129 E N 0.943 121.130 120.200 -0.021 0.000 2.299 129 E HA 0.356 4.706 4.350 0.000 0.000 0.272 129 E C -0.033 176.558 176.600 -0.015 0.000 1.043 129 E CA 0.051 56.439 56.400 -0.021 0.000 0.895 129 E CB 0.636 30.319 29.700 -0.027 0.000 1.011 129 E HN 0.186 nan 8.360 nan 0.000 0.432 130 R N 2.115 122.609 120.500 -0.009 0.000 2.532 130 R HA 0.347 4.687 4.340 0.000 0.000 0.297 130 R C -0.936 175.368 176.300 0.007 0.000 0.984 130 R CA -0.633 55.464 56.100 -0.004 0.000 0.884 130 R CB 1.811 32.108 30.300 -0.005 0.000 1.182 130 R HN 0.580 nan 8.270 nan 0.000 0.442 131 A N 3.898 126.722 122.820 0.007 0.000 2.561 131 A HA 0.028 4.348 4.320 0.000 0.000 0.234 131 A C 0.101 177.708 177.584 0.038 0.000 1.055 131 A CA 0.302 52.352 52.037 0.022 0.000 0.756 131 A CB 0.178 19.187 19.000 0.014 0.000 0.986 131 A HN 0.720 nan 8.150 nan 0.000 0.505 132 K N 1.630 122.082 120.400 0.088 0.000 2.136 132 K HA 0.317 4.637 4.320 0.000 0.000 0.237 132 K C 0.242 176.849 176.600 0.011 0.000 1.048 132 K CA -0.644 55.736 56.287 0.156 0.000 0.880 132 K CB 0.345 33.101 32.500 0.427 0.000 1.105 132 K HN 0.745 nan 8.250 nan 0.000 0.507 133 Q N -0.659 119.007 119.800 -0.223 0.000 2.243 133 Q HA 0.339 4.679 4.340 0.000 0.000 0.167 133 Q C -0.603 174.877 176.000 -0.866 0.000 0.619 133 Q CA 0.183 55.745 55.803 -0.401 0.000 0.745 133 Q CB 0.673 29.258 28.738 -0.255 0.000 1.071 133 Q HN 0.728 nan 8.270 nan 0.000 0.502 134 A N 0.805 122.922 122.820 -1.172 0.000 1.199 134 A HA 0.070 4.390 4.320 0.000 0.000 0.353 134 A C -0.837 176.582 177.584 -0.275 0.000 0.186 134 A CA -0.464 50.965 52.037 -1.012 0.000 0.365 134 A CB -1.315 17.396 19.000 -0.482 0.000 1.884 134 A HN 0.326 nan 8.150 nan 0.000 0.390 135 L N 2.024 123.205 121.223 -0.070 0.000 2.747 135 L HA 0.192 4.532 4.340 0.000 0.000 0.286 135 L C 1.201 178.251 176.870 0.300 0.000 1.216 135 L CA 0.798 55.723 54.840 0.142 0.000 0.930 135 L CB 0.518 42.686 42.059 0.183 0.000 1.216 135 L HN 1.436 nan 8.230 nan 0.000 0.486 136 A N 5.935 128.891 122.820 0.227 0.000 2.492 136 A HA 0.061 4.381 4.320 0.000 0.000 0.254 136 A C -0.445 177.356 177.584 0.362 0.000 1.091 136 A CA -0.175 52.000 52.037 0.229 0.000 0.768 136 A CB -0.090 18.992 19.000 0.137 0.000 1.028 136 A HN 0.598 nan 8.150 nan 0.000 0.498 137 F N 3.656 123.682 119.950 0.126 0.000 2.384 137 F HA 0.278 4.805 4.527 0.000 0.000 0.359 137 F C 0.489 176.375 175.800 0.143 0.000 1.143 137 F CA -0.556 57.422 58.000 -0.037 0.000 1.216 137 F CB 0.149 39.010 39.000 -0.233 0.000 1.512 137 F HN 0.693 nan 8.300 nan 0.000 0.573 138 E N 3.616 123.700 120.200 -0.194 0.000 2.369 138 E HA 0.107 4.457 4.350 0.000 0.000 0.255 138 E C 1.034 177.433 176.600 -0.336 0.000 1.172 138 E CA -0.749 55.593 56.400 -0.096 0.000 0.932 138 E CB 0.746 30.444 29.700 -0.005 0.000 1.040 138 E HN 0.534 nan 8.360 nan 0.000 0.454 139 R N 0.716 121.146 120.500 -0.117 0.000 2.081 139 R HA -0.132 4.208 4.340 0.000 0.000 0.235 139 R C 1.959 178.145 176.300 -0.189 0.000 1.131 139 R CA 2.197 58.139 56.100 -0.264 0.000 0.960 139 R CB -0.745 29.553 30.300 -0.002 0.000 0.856 139 R HN 0.650 nan 8.270 nan 0.000 0.436 140 T N 1.086 115.580 114.554 -0.101 0.000 2.699 140 T HA -0.170 4.180 4.350 0.000 0.000 0.268 140 T C 1.366 176.009 174.700 -0.095 0.000 1.036 140 T CA 1.716 63.782 62.100 -0.057 0.000 1.147 140 T CB -0.433 68.429 68.868 -0.010 0.000 0.862 140 T HN 0.318 nan 8.240 nan 0.000 0.446 141 D N 0.646 120.937 120.400 -0.181 0.000 2.092 141 D HA -0.080 4.560 4.640 0.000 0.000 0.193 141 D C 1.802 177.907 176.300 -0.325 0.000 0.994 141 D CA 0.952 54.820 54.000 -0.220 0.000 0.828 141 D CB -0.577 39.968 40.800 -0.424 0.000 0.963 141 D HN 0.368 nan 8.370 nan 0.000 0.450 142 F N 2.153 121.684 119.950 -0.699 0.000 2.065 142 F HA -0.239 4.288 4.527 0.000 0.000 0.298 142 F C 2.046 177.729 175.800 -0.195 0.000 1.112 142 F CA 1.649 59.389 58.000 -0.433 0.000 1.212 142 F CB -0.078 38.520 39.000 -0.671 0.000 0.975 142 F HN -0.197 nan 8.300 nan 0.000 0.476 143 D N -0.134 120.259 120.400 -0.011 0.000 2.133 143 D HA -0.242 4.398 4.640 0.000 0.000 0.195 143 D C 2.213 178.450 176.300 -0.104 0.000 0.997 143 D CA 1.368 55.358 54.000 -0.016 0.000 0.840 143 D CB -0.476 40.337 40.800 0.021 0.000 0.947 143 D HN 0.487 nan 8.370 nan 0.000 0.452 144 Q N 0.281 120.022 119.800 -0.099 0.000 2.020 144 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 144 Q C 2.298 178.231 176.000 -0.112 0.000 0.982 144 Q CA 1.143 56.899 55.803 -0.079 0.000 0.838 144 Q CB 0.017 28.728 28.738 -0.044 0.000 0.899 144 Q HN 0.083 nan 8.270 nan 0.000 0.423 145 V N 1.251 121.070 119.914 -0.158 0.000 2.220 145 V HA -0.355 3.765 4.120 0.000 0.000 0.246 145 V C 2.582 178.537 176.094 -0.232 0.000 1.049 145 V CA 2.414 64.608 62.300 -0.176 0.000 1.003 145 V CB -0.844 30.842 31.823 -0.228 0.000 0.634 145 V HN 0.484 nan 8.190 nan 0.000 0.444 146 R N 0.412 120.683 120.500 -0.383 0.000 2.134 146 R HA -0.281 4.059 4.340 0.000 0.000 0.248 146 R C 2.521 178.745 176.300 -0.126 0.000 1.143 146 R CA 2.510 58.447 56.100 -0.272 0.000 0.957 146 R CB -0.782 29.376 30.300 -0.236 0.000 0.867 146 R HN 0.564 nan 8.270 nan 0.000 0.441 147 S N -0.342 115.297 115.700 -0.101 0.000 2.407 147 S HA -0.157 4.313 4.470 0.000 0.000 0.235 147 S C 1.758 176.328 174.600 -0.049 0.000 1.036 147 S CA 1.568 59.734 58.200 -0.057 0.000 1.013 147 S CB -0.091 63.080 63.200 -0.048 0.000 0.820 147 S HN 0.368 nan 8.310 nan 0.000 0.476 148 L N 0.378 121.565 121.223 -0.060 0.000 2.265 148 L HA 0.384 4.724 4.340 0.000 0.000 0.195 148 L C 2.670 179.518 176.870 -0.037 0.000 1.083 148 L CA 1.060 55.873 54.840 -0.044 0.000 0.798 148 L CB -0.603 41.429 42.059 -0.045 0.000 0.989 148 L HN 0.256 nan 8.230 nan 0.000 0.472 149 M N -0.683 118.888 119.600 -0.048 0.000 2.549 149 M HA -0.141 4.339 4.480 0.000 0.000 0.260 149 M C 1.846 178.134 176.300 -0.020 0.000 1.076 149 M CA 0.910 56.191 55.300 -0.033 0.000 1.090 149 M CB -0.443 32.129 32.600 -0.046 0.000 1.418 149 M HN 0.274 nan 8.290 nan 0.000 0.486 150 E N 1.865 122.047 120.200 -0.030 0.000 2.063 150 E HA -0.270 4.080 4.350 0.000 0.000 0.221 150 E C 1.192 177.796 176.600 0.006 0.000 1.052 150 E CA 2.371 58.764 56.400 -0.012 0.000 0.891 150 E CB -0.089 29.602 29.700 -0.015 0.000 0.792 150 E HN 0.665 nan 8.360 nan 0.000 0.482 151 N N -0.092 118.610 118.700 0.003 0.000 2.412 151 N HA -0.013 4.727 4.740 0.000 0.000 0.184 151 N C 0.191 175.709 175.510 0.013 0.000 1.101 151 N CA 0.146 53.201 53.050 0.010 0.000 0.881 151 N CB 0.401 38.892 38.487 0.006 0.000 0.969 151 N HN -0.086 nan 8.380 nan 0.000 0.459 152 S N 0.264 115.970 115.700 0.010 0.000 2.560 152 S HA -0.001 4.469 4.470 0.000 0.000 0.284 152 S C 0.334 174.950 174.600 0.027 0.000 1.327 152 S CA -0.275 57.934 58.200 0.015 0.000 1.055 152 S CB 0.457 63.664 63.200 0.010 0.000 0.868 152 S HN 0.136 nan 8.310 nan 0.000 0.506 153 D N 2.908 123.325 120.400 0.029 0.000 2.395 153 D HA 0.116 4.756 4.640 0.000 0.000 0.213 153 D C -0.035 176.293 176.300 0.048 0.000 1.110 153 D CA 0.053 54.076 54.000 0.038 0.000 0.835 153 D CB 0.309 41.126 40.800 0.029 0.000 0.965 153 D HN 0.532 nan 8.370 nan 0.000 0.505 154 R N 0.845 121.373 120.500 0.046 0.000 2.351 154 R HA 0.044 4.384 4.340 0.000 0.000 0.318 154 R C 1.588 177.939 176.300 0.085 0.000 1.055 154 R CA -0.281 55.851 56.100 0.054 0.000 0.968 154 R CB 0.780 31.104 30.300 0.040 0.000 0.974 154 R HN 0.066 nan 8.270 nan 0.000 0.439 155 C N 3.918 123.281 119.300 0.105 0.000 2.284 155 C HA -0.285 4.175 4.460 0.000 0.000 0.269 155 C C 2.877 178.007 174.990 0.234 0.000 1.133 155 C CA 1.996 61.120 59.018 0.176 0.000 1.794 155 C CB -0.661 27.172 27.740 0.155 0.000 1.976 155 C HN 0.931 nan 8.230 nan 0.000 0.424 156 Q N 0.468 120.367 119.800 0.164 0.000 2.096 156 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 156 Q C 1.686 177.712 176.000 0.042 0.000 0.982 156 Q CA 2.609 58.473 55.803 0.101 0.000 0.850 156 Q CB -1.141 27.629 28.738 0.053 0.000 0.901 156 Q HN 0.753 nan 8.270 nan 0.000 0.422 157 D N 0.803 121.232 120.400 0.048 0.000 2.116 157 D HA -0.124 4.516 4.640 0.000 0.000 0.193 157 D C 1.960 178.278 176.300 0.030 0.000 0.998 157 D CA 1.531 55.544 54.000 0.022 0.000 0.836 157 D CB -0.194 40.623 40.800 0.028 0.000 0.951 157 D HN 0.338 nan 8.370 nan 0.000 0.449 158 I N 0.021 120.644 120.570 0.088 0.000 2.090 158 I HA -0.233 3.937 4.170 0.000 0.000 0.236 158 I C 2.597 178.769 176.117 0.091 0.000 1.064 158 I CA 1.005 62.381 61.300 0.127 0.000 1.324 158 I CB -0.263 37.868 38.000 0.220 0.000 1.044 158 I HN -0.046 nan 8.210 nan 0.000 0.399 159 R N 1.021 121.562 120.500 0.068 0.000 2.134 159 R HA -0.272 4.068 4.340 0.000 0.000 0.248 159 R C 2.030 178.219 176.300 -0.185 0.000 1.143 159 R CA 2.455 58.343 56.100 -0.353 0.000 0.957 159 R CB -0.600 29.285 30.300 -0.692 0.000 0.867 159 R HN 0.528 nan 8.270 nan 0.000 0.441 160 N N 0.226 118.841 118.700 -0.142 0.000 2.149 160 N HA -0.196 4.544 4.740 0.000 0.000 0.188 160 N C 1.955 177.427 175.510 -0.063 0.000 1.019 160 N CA 1.123 54.084 53.050 -0.148 0.000 0.857 160 N CB -0.097 38.307 38.487 -0.138 0.000 0.997 160 N HN 0.281 nan 8.380 nan 0.000 0.426 161 L N 0.826 122.032 121.223 -0.029 0.000 2.109 161 L HA -0.094 4.246 4.340 0.000 0.000 0.207 161 L C 2.474 179.394 176.870 0.083 0.000 1.086 161 L CA 0.615 55.444 54.840 -0.018 0.000 0.760 161 L CB -0.247 41.805 42.059 -0.012 0.000 0.910 161 L HN 0.148 nan 8.230 nan 0.000 0.437 162 A N -0.327 122.572 122.820 0.131 0.000 1.873 162 A HA -0.280 4.040 4.320 0.000 0.000 0.215 162 A C 2.096 179.864 177.584 0.307 0.000 1.186 162 A CA 1.526 53.700 52.037 0.227 0.000 0.616 162 A CB -0.872 18.245 19.000 0.195 0.000 0.823 162 A HN 0.473 nan 8.150 nan 0.000 0.442 163 F N 0.860 120.820 119.950 0.017 0.000 2.046 163 F HA -0.191 4.336 4.527 0.000 0.000 0.297 163 F C 1.849 177.492 175.800 -0.261 0.000 1.123 163 F CA 2.031 59.769 58.000 -0.436 0.000 1.199 163 F CB -0.445 38.015 39.000 -0.900 0.000 0.972 163 F HN 0.129 nan 8.300 nan 0.000 0.474 164 L N 0.311 121.401 121.223 -0.222 0.000 2.187 164 L HA -0.171 4.169 4.340 0.000 0.000 0.213 164 L C 2.717 179.618 176.870 0.052 0.000 1.100 164 L CA 1.091 55.726 54.840 -0.342 0.000 0.765 164 L CB -1.527 40.379 42.059 -0.256 0.000 0.904 164 L HN 0.458 nan 8.230 nan 0.000 0.437 165 G N 1.129 110.039 108.800 0.183 0.000 2.414 165 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 165 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 165 G C 1.550 176.480 174.900 0.051 0.000 1.188 165 G CA 0.936 46.175 45.100 0.231 0.000 0.783 165 G HN 0.519 nan 8.290 nan 0.000 0.537 166 I N -0.292 120.283 120.570 0.008 0.000 2.252 166 I HA 0.127 4.297 4.170 0.000 0.000 0.245 166 I C 2.837 178.883 176.117 -0.119 0.000 1.102 166 I CA 1.652 62.940 61.300 -0.021 0.000 1.385 166 I CB -0.404 37.631 38.000 0.059 0.000 1.064 166 I HN 0.158 nan 8.210 nan 0.000 0.414 167 A N 0.671 123.299 122.820 -0.320 0.000 1.873 167 A HA -0.304 4.016 4.320 0.000 0.000 0.218 167 A C 2.424 179.974 177.584 -0.057 0.000 1.193 167 A CA 2.326 54.171 52.037 -0.320 0.000 0.629 167 A CB -1.536 17.059 19.000 -0.675 0.000 0.826 167 A HN 0.747 nan 8.150 nan 0.000 0.447 168 Y N 0.230 120.469 120.300 -0.102 0.000 2.286 168 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 168 Y C 2.039 177.883 175.900 -0.094 0.000 1.124 168 Y CA 1.571 59.661 58.100 -0.016 0.000 1.178 168 Y CB -0.107 38.378 38.460 0.042 0.000 1.010 168 Y HN 0.401 nan 8.280 nan 0.000 0.536 169 N N -0.598 118.100 118.700 -0.004 0.000 2.461 169 N HA -0.067 4.673 4.740 0.000 0.000 0.188 169 N C 0.670 176.126 175.510 -0.090 0.000 1.134 169 N CA 1.247 54.254 53.050 -0.072 0.000 0.878 169 N CB 0.165 38.637 38.487 -0.024 0.000 0.972 169 N HN 0.557 nan 8.380 nan 0.000 0.456 170 T N -3.333 111.162 114.554 -0.097 0.000 3.046 170 T HA 0.132 4.482 4.350 0.000 0.000 0.270 170 T C 0.693 175.332 174.700 -0.102 0.000 0.920 170 T CA -0.164 61.886 62.100 -0.083 0.000 0.874 170 T CB 0.118 68.952 68.868 -0.056 0.000 1.214 170 T HN 0.003 nan 8.240 nan 0.000 0.536 171 L N 1.087 122.240 121.223 -0.117 0.000 3.858 171 L HA -0.136 4.204 4.340 0.000 0.000 0.425 171 L C -0.015 176.759 176.870 -0.160 0.000 1.177 171 L CA 0.641 55.414 54.840 -0.113 0.000 0.943 171 L CB -2.140 39.878 42.059 -0.069 0.000 1.861 171 L HN 0.521 nan 8.230 nan 0.000 0.985 172 L N 0.329 121.474 121.223 -0.130 0.000 2.312 172 L HA 0.407 4.747 4.340 0.000 0.000 0.281 172 L C 1.143 177.943 176.870 -0.117 0.000 1.070 172 L CA -0.812 53.952 54.840 -0.128 0.000 0.805 172 L CB 0.832 42.849 42.059 -0.070 0.000 1.174 172 L HN 0.188 nan 8.230 nan 0.000 0.434 173 R N 2.836 123.258 120.500 -0.129 0.000 2.784 173 R HA 0.045 4.385 4.340 0.000 0.000 0.266 173 R C 1.302 177.654 176.300 0.087 0.000 1.044 173 R CA -0.166 55.923 56.100 -0.019 0.000 1.151 173 R CB 0.563 30.897 30.300 0.057 0.000 1.037 173 R HN 0.707 nan 8.270 nan 0.000 0.478 174 I N -0.263 120.424 120.570 0.196 0.000 2.091 174 I HA -0.292 3.878 4.170 0.000 0.000 0.239 174 I C 2.220 178.422 176.117 0.142 0.000 1.061 174 I CA 1.906 63.324 61.300 0.195 0.000 1.317 174 I CB -0.956 37.189 38.000 0.242 0.000 1.031 174 I HN 0.635 nan 8.210 nan 0.000 0.401 175 A N 1.390 124.284 122.820 0.123 0.000 1.882 175 A HA -0.362 3.958 4.320 0.000 0.000 0.220 175 A C 2.134 179.778 177.584 0.100 0.000 1.253 175 A CA 2.967 55.064 52.037 0.101 0.000 0.664 175 A CB -1.266 17.791 19.000 0.095 0.000 0.838 175 A HN 0.684 nan 8.150 nan 0.000 0.460 176 E N -0.394 119.856 120.200 0.084 0.000 2.070 176 E HA -0.206 4.144 4.350 0.000 0.000 0.197 176 E C 1.849 178.516 176.600 0.112 0.000 1.004 176 E CA 1.632 58.080 56.400 0.080 0.000 0.805 176 E CB -0.410 29.314 29.700 0.040 0.000 0.744 176 E HN 0.728 nan 8.360 nan 0.000 0.451 177 I N 0.703 121.338 120.570 0.108 0.000 2.194 177 I HA -0.342 3.828 4.170 0.000 0.000 0.246 177 I C 2.378 178.628 176.117 0.221 0.000 1.093 177 I CA 1.210 62.597 61.300 0.146 0.000 1.355 177 I CB -0.337 37.716 38.000 0.088 0.000 1.046 177 I HN 0.145 nan 8.210 nan 0.000 0.413 178 A N 0.686 123.606 122.820 0.168 0.000 1.898 178 A HA -0.168 4.152 4.320 0.000 0.000 0.216 178 A C 2.338 180.019 177.584 0.160 0.000 1.181 178 A CA 1.296 53.413 52.037 0.133 0.000 0.620 178 A CB -0.504 18.525 19.000 0.048 0.000 0.819 178 A HN 0.291 nan 8.150 nan 0.000 0.442 179 R N -0.294 120.317 120.500 0.184 0.000 2.152 179 R HA 0.010 4.350 4.340 0.000 0.000 0.232 179 R C 1.113 177.645 176.300 0.387 0.000 1.117 179 R CA 0.762 57.026 56.100 0.274 0.000 0.981 179 R CB -0.778 29.633 30.300 0.185 0.000 0.870 179 R HN 0.746 nan 8.270 nan 0.000 0.451 180 I N 1.621 122.381 120.570 0.316 0.000 2.775 180 I HA -0.058 4.112 4.170 0.000 0.000 0.290 180 I C 0.057 176.363 176.117 0.314 0.000 1.203 180 I CA 0.149 61.609 61.300 0.266 0.000 1.433 180 I CB 0.502 38.630 38.000 0.215 0.000 1.354 180 I HN 0.061 nan 8.210 nan 0.000 0.579 181 R N 4.616 125.176 120.500 0.101 0.000 2.944 181 R HA 0.438 4.778 4.340 0.000 0.000 0.233 181 R C 0.974 177.268 176.300 -0.010 0.000 1.346 181 R CA -0.654 55.413 56.100 -0.055 0.000 1.082 181 R CB 0.508 30.680 30.300 -0.213 0.000 1.434 181 R HN 0.604 nan 8.270 nan 0.000 0.510 182 V N 1.256 121.141 119.914 -0.047 0.000 2.232 182 V HA -0.303 3.817 4.120 0.000 0.000 0.237 182 V C 2.124 178.204 176.094 -0.023 0.000 1.035 182 V CA 2.219 64.503 62.300 -0.027 0.000 0.988 182 V CB -1.027 30.771 31.823 -0.042 0.000 0.636 182 V HN 0.752 nan 8.190 nan 0.000 0.456 183 K N 1.342 121.721 120.400 -0.034 0.000 2.259 183 K HA -0.276 4.044 4.320 0.000 0.000 0.206 183 K C 1.352 177.943 176.600 -0.015 0.000 1.044 183 K CA 2.414 58.686 56.287 -0.025 0.000 0.931 183 K CB -1.081 31.401 32.500 -0.031 0.000 0.726 183 K HN 0.478 nan 8.250 nan 0.000 0.467 184 D N 0.365 120.758 120.400 -0.012 0.000 2.265 184 D HA -0.072 4.569 4.640 0.000 0.000 0.208 184 D C 0.005 176.310 176.300 0.010 0.000 0.977 184 D CA 0.787 54.789 54.000 0.002 0.000 0.871 184 D CB -0.022 40.786 40.800 0.014 0.000 0.925 184 D HN 0.262 nan 8.370 nan 0.000 0.485 185 I N 1.380 121.956 120.570 0.009 0.000 2.293 185 I HA 0.084 4.254 4.170 0.000 0.000 0.299 185 I C 0.134 176.255 176.117 0.006 0.000 1.153 185 I CA -0.483 60.825 61.300 0.012 0.000 1.302 185 I CB -0.838 37.169 38.000 0.013 0.000 1.460 185 I HN -0.171 nan 8.210 nan 0.000 0.552 186 S N 5.633 121.336 115.700 0.006 0.000 2.420 186 S HA 0.439 4.909 4.470 0.000 0.000 0.313 186 S C 0.291 174.894 174.600 0.005 0.000 1.079 186 S CA -0.946 57.256 58.200 0.003 0.000 1.104 186 S CB 1.084 64.285 63.200 0.002 0.000 0.969 186 S HN 0.415 nan 8.310 nan 0.000 0.471 187 R N 2.781 123.284 120.500 0.004 0.000 3.072 187 R HA 0.136 4.476 4.340 0.000 0.000 0.220 187 R C -0.259 176.043 176.300 0.005 0.000 1.627 187 R CA 0.350 56.453 56.100 0.006 0.000 1.079 187 R CB -1.275 29.027 30.300 0.005 0.000 1.217 187 R HN 0.654 nan 8.270 nan 0.000 0.615 188 T N 2.763 117.320 114.554 0.005 0.000 2.753 188 T HA 0.212 4.562 4.350 0.000 0.000 0.297 188 T C -0.937 173.766 174.700 0.004 0.000 0.981 188 T CA -0.498 61.604 62.100 0.004 0.000 0.956 188 T CB 0.544 69.414 68.868 0.003 0.000 0.936 188 T HN 0.523 nan 8.240 nan 0.000 0.463 189 D N 1.876 122.278 120.400 0.003 0.000 10.405 189 D HA -0.045 4.595 4.640 0.000 0.000 0.309 189 D C 1.159 177.462 176.300 0.005 0.000 2.986 189 D CA 1.888 55.890 54.000 0.003 0.000 2.704 189 D CB -0.481 40.321 40.800 0.003 0.000 1.147 189 D HN 0.900 nan 8.370 nan 0.000 0.881 190 G N 1.812 110.615 108.800 0.005 0.000 2.322 190 G HA2 -0.050 3.910 3.960 0.000 0.000 0.264 190 G HA3 -0.050 3.910 3.960 0.000 0.000 0.264 190 G C 1.425 176.330 174.900 0.008 0.000 0.992 190 G CA 1.251 46.355 45.100 0.006 0.000 0.624 190 G HN 2.032 nan 8.290 nan 0.000 0.543 191 G N -1.498 107.306 108.800 0.008 0.000 2.163 191 G HA2 -0.139 3.821 3.960 0.000 0.000 0.213 191 G HA3 -0.139 3.821 3.960 0.000 0.000 0.213 191 G C 0.222 175.128 174.900 0.011 0.000 0.991 191 G CA 0.813 45.918 45.100 0.008 0.000 0.653 191 G HN 1.035 nan 8.290 nan 0.000 0.518 192 R N 0.351 120.858 120.500 0.012 0.000 2.536 192 R HA 0.739 5.079 4.340 0.000 0.000 0.279 192 R C 1.470 177.778 176.300 0.014 0.000 1.001 192 R CA -0.816 55.292 56.100 0.015 0.000 1.027 192 R CB 0.696 31.005 30.300 0.015 0.000 1.096 192 R HN 0.292 nan 8.270 nan 0.000 0.502 211 K N 1.575 121.973 120.400 -0.004 0.000 2.276 211 K HA 0.582 4.902 4.320 0.000 0.000 0.283 211 K C -0.574 176.025 176.600 -0.001 0.000 1.044 211 K CA -0.023 56.259 56.287 -0.008 0.000 0.944 211 K CB 1.037 33.529 32.500 -0.014 0.000 1.012 211 K HN 0.420 nan 8.250 nan 0.000 0.472 212 A N 4.637 127.454 122.820 -0.005 0.000 2.292 212 A HA 0.423 4.743 4.320 0.000 0.000 0.319 212 A C -0.666 176.919 177.584 0.000 0.000 1.206 212 A CA -0.760 51.277 52.037 0.000 0.000 0.835 212 A CB 0.262 19.261 19.000 -0.001 0.000 1.164 212 A HN 0.715 nan 8.150 nan 0.000 0.505 213 L N 3.591 124.820 121.223 0.010 0.000 2.315 213 L HA 0.126 4.466 4.340 0.000 0.000 0.283 213 L C 1.706 178.584 176.870 0.013 0.000 1.089 213 L CA -0.256 54.593 54.840 0.014 0.000 0.833 213 L CB 0.657 42.734 42.059 0.031 0.000 1.170 213 L HN 1.116 nan 8.230 nan 0.000 0.442 214 S N 4.138 119.841 115.700 0.005 0.000 2.320 214 S HA -0.333 4.137 4.470 0.000 0.000 0.320 214 S C 1.150 175.759 174.600 0.015 0.000 1.090 214 S CA 2.153 60.356 58.200 0.005 0.000 1.631 214 S CB -0.278 62.922 63.200 0.001 0.000 1.389 214 S HN 0.792 nan 8.310 nan 0.000 0.474 215 L N -2.513 118.725 121.223 0.024 0.000 1.264 215 L HA 0.176 4.517 4.340 0.000 0.000 0.095 215 L C 1.860 178.755 176.870 0.042 0.000 1.410 215 L CA 0.656 55.514 54.840 0.029 0.000 1.187 215 L CB -0.978 41.095 42.059 0.024 0.000 2.452 215 L HN 0.515 nan 8.230 nan 0.000 0.464 216 G N -0.191 108.637 108.800 0.047 0.000 2.484 216 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 216 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 216 G C 1.186 176.140 174.900 0.091 0.000 1.130 216 G CA 1.165 46.306 45.100 0.068 0.000 0.784 216 G HN 0.195 nan 8.290 nan 0.000 0.543 217 V N 0.571 120.532 119.914 0.078 0.000 2.535 217 V HA -0.080 4.040 4.120 0.000 0.000 0.246 217 V C 3.049 179.196 176.094 0.089 0.000 1.045 217 V CA 2.053 64.411 62.300 0.097 0.000 1.058 217 V CB -0.420 31.439 31.823 0.061 0.000 0.689 217 V HN 0.330 nan 8.190 nan 0.000 0.461 218 T N -0.278 114.315 114.554 0.064 0.000 2.720 218 T HA -0.256 4.094 4.350 0.000 0.000 0.268 218 T C 1.978 176.718 174.700 0.066 0.000 1.037 218 T CA 1.782 63.917 62.100 0.057 0.000 1.144 218 T CB -0.184 68.708 68.868 0.040 0.000 0.864 218 T HN 0.271 nan 8.240 nan 0.000 0.444 219 K N 0.695 121.135 120.400 0.066 0.000 2.103 219 K HA 0.015 4.335 4.320 0.000 0.000 0.207 219 K C 2.029 178.681 176.600 0.087 0.000 1.048 219 K CA 1.003 57.330 56.287 0.068 0.000 0.930 219 K CB -0.381 32.157 32.500 0.064 0.000 0.716 219 K HN 0.291 nan 8.250 nan 0.000 0.444 220 L N -0.369 120.919 121.223 0.109 0.000 1.973 220 L HA -0.187 4.153 4.340 0.000 0.000 0.208 220 L C 2.159 179.121 176.870 0.154 0.000 1.073 220 L CA 1.190 56.110 54.840 0.134 0.000 0.746 220 L CB -0.803 41.352 42.059 0.160 0.000 0.891 220 L HN -0.009 nan 8.230 nan 0.000 0.433 221 V N 0.085 120.086 119.914 0.146 0.000 2.363 221 V HA -0.351 3.769 4.120 0.000 0.000 0.254 221 V C 2.345 178.544 176.094 0.175 0.000 1.074 221 V CA 2.078 64.470 62.300 0.153 0.000 1.069 221 V CB -0.848 31.032 31.823 0.096 0.000 0.659 221 V HN 0.471 nan 8.190 nan 0.000 0.455 222 E N 0.043 120.312 120.200 0.113 0.000 2.012 222 E HA -0.285 4.065 4.350 0.000 0.000 0.197 222 E C 2.318 178.965 176.600 0.077 0.000 1.007 222 E CA 1.681 58.126 56.400 0.074 0.000 0.816 222 E CB -0.307 29.424 29.700 0.051 0.000 0.762 222 E HN 0.561 nan 8.360 nan 0.000 0.451 223 R N 1.089 121.648 120.500 0.098 0.000 2.168 223 R HA -0.244 4.096 4.340 0.000 0.000 0.242 223 R C 2.337 178.708 176.300 0.118 0.000 1.123 223 R CA 2.476 58.634 56.100 0.097 0.000 0.928 223 R CB -0.903 29.467 30.300 0.117 0.000 0.873 223 R HN 0.539 nan 8.270 nan 0.000 0.434 224 W N 1.130 122.435 121.300 0.008 0.000 2.338 224 W HA -0.235 4.425 4.660 0.000 0.000 0.304 224 W C 1.768 178.271 176.519 -0.026 0.000 1.212 224 W CA 1.545 58.892 57.345 0.003 0.000 1.264 224 W CB -0.707 28.765 29.460 0.020 0.000 1.142 224 W HN 0.336 nan 8.180 nan 0.000 0.512 225 I N 2.124 122.576 120.570 -0.197 0.000 2.143 225 I HA -0.452 3.718 4.170 0.000 0.000 0.245 225 I C 3.018 178.901 176.117 -0.389 0.000 1.068 225 I CA 2.856 63.940 61.300 -0.361 0.000 1.326 225 I CB -0.368 37.583 38.000 -0.083 0.000 1.028 225 I HN 0.153 nan 8.210 nan 0.000 0.412 226 S N -0.576 114.991 115.700 -0.222 0.000 2.348 226 S HA -0.104 4.366 4.470 0.000 0.000 0.219 226 S C 1.960 176.429 174.600 -0.219 0.000 1.033 226 S CA 1.033 59.126 58.200 -0.178 0.000 0.974 226 S CB -0.825 62.321 63.200 -0.090 0.000 0.868 226 S HN 0.241 nan 8.310 nan 0.000 0.459 227 V N 2.061 121.863 119.914 -0.187 0.000 2.636 227 V HA -0.146 3.974 4.120 0.000 0.000 0.258 227 V C 2.773 178.703 176.094 -0.273 0.000 1.092 227 V CA 2.079 64.290 62.300 -0.149 0.000 1.110 227 V CB -0.864 30.948 31.823 -0.018 0.000 0.685 227 V HN 0.757 nan 8.190 nan 0.000 0.481 228 S N -1.272 114.092 115.700 -0.561 0.000 2.505 228 S HA 0.284 4.754 4.470 0.000 0.000 0.216 228 S C 1.369 175.721 174.600 -0.413 0.000 1.018 228 S CA 0.842 58.648 58.200 -0.658 0.000 0.911 228 S CB 0.426 62.719 63.200 -1.512 0.000 0.818 228 S HN 1.142 nan 8.310 nan 0.000 0.497 229 G N 1.291 109.883 108.800 -0.347 0.000 2.272 229 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 229 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 229 G C 0.664 175.446 174.900 -0.198 0.000 1.067 229 G CA 0.500 45.471 45.100 -0.215 0.000 0.902 229 G HN 1.208 nan 8.290 nan 0.000 0.500 230 V N -3.114 116.647 119.914 -0.256 0.000 2.599 230 V HA 0.395 4.515 4.120 0.000 0.000 0.245 230 V C 2.927 178.957 176.094 -0.107 0.000 1.046 230 V CA 1.602 63.803 62.300 -0.164 0.000 1.065 230 V CB -0.947 30.772 31.823 -0.174 0.000 0.703 230 V HN 1.374 nan 8.190 nan 0.000 0.464 231 A N 1.203 123.950 122.820 -0.122 0.000 1.971 231 A HA -0.318 4.002 4.320 0.000 0.000 0.222 231 A C 1.631 179.176 177.584 -0.065 0.000 1.182 231 A CA 2.576 54.564 52.037 -0.082 0.000 0.649 231 A CB -1.030 17.921 19.000 -0.081 0.000 0.818 231 A HN 0.629 nan 8.150 nan 0.000 0.458 232 D N 0.376 120.735 120.400 -0.069 0.000 2.248 232 D HA -0.127 4.513 4.640 0.000 0.000 0.245 232 D C 0.828 177.103 176.300 -0.042 0.000 1.217 232 D CA 1.508 55.477 54.000 -0.052 0.000 1.039 232 D CB -0.401 40.369 40.800 -0.051 0.000 1.615 232 D HN 0.450 nan 8.370 nan 0.000 0.568 233 D N 1.335 121.713 120.400 -0.037 0.000 2.349 233 D HA 0.020 4.660 4.640 0.000 0.000 0.266 233 D C -2.156 174.120 176.300 -0.041 0.000 1.293 233 D CA -1.304 52.676 54.000 -0.033 0.000 0.926 233 D CB 0.668 41.455 40.800 -0.023 0.000 1.090 233 D HN -0.043 nan 8.370 nan 0.000 0.502 234 P HA -0.004 nan 4.420 nan 0.000 0.291 234 P C 0.221 177.475 177.300 -0.076 0.000 1.287 234 P CA 0.008 63.076 63.100 -0.054 0.000 0.767 234 P CB 0.365 32.038 31.700 -0.045 0.000 1.290 235 N N -4.533 114.106 118.700 -0.101 0.000 2.857 235 N HA -0.187 4.553 4.740 0.000 0.000 0.242 235 N C 0.507 175.865 175.510 -0.254 0.000 0.983 235 N CA 0.886 53.842 53.050 -0.157 0.000 0.934 235 N CB -2.168 36.253 38.487 -0.111 0.000 1.115 235 N HN 0.370 nan 8.380 nan 0.000 0.593 236 N N 0.061 118.653 118.700 -0.180 0.000 2.295 236 N HA 0.348 5.088 4.740 0.000 0.000 0.273 236 N C -0.160 175.176 175.510 -0.290 0.000 1.318 236 N CA 0.379 53.345 53.050 -0.141 0.000 0.935 236 N CB 0.058 38.543 38.487 -0.002 0.000 1.061 236 N HN 0.188 nan 8.380 nan 0.000 0.462 237 Y N -0.285 120.058 120.300 0.073 0.000 2.534 237 Y HA 0.304 4.854 4.550 0.000 0.000 0.345 237 Y C 1.010 176.980 175.900 0.117 0.000 1.031 237 Y CA -0.633 57.532 58.100 0.108 0.000 1.022 237 Y CB 1.728 40.278 38.460 0.150 0.000 1.292 237 Y HN 0.203 nan 8.280 nan 0.000 0.459 238 L N 0.979 122.358 121.223 0.259 0.000 1.997 238 L HA -0.185 4.155 4.340 0.000 0.000 0.216 238 L C -0.199 176.711 176.870 0.066 0.000 1.074 238 L CA 1.941 56.807 54.840 0.044 0.000 0.763 238 L CB -0.063 41.917 42.059 -0.131 0.000 0.890 238 L HN 0.505 nan 8.230 nan 0.000 0.434 239 F N -1.810 118.374 119.950 0.390 0.000 2.483 239 F HA 0.400 4.927 4.527 0.000 0.000 0.329 239 F C 0.593 176.597 175.800 0.340 0.000 1.064 239 F CA -0.839 57.352 58.000 0.318 0.000 0.986 239 F CB 1.246 40.248 39.000 0.004 0.000 1.218 239 F HN 0.128 nan 8.300 nan 0.000 0.484 240 C N -0.179 119.464 119.300 0.572 0.000 3.292 240 C HA 0.610 5.070 4.460 0.000 0.000 0.369 240 C C -0.707 174.447 174.990 0.273 0.000 1.664 240 C CA -1.381 57.855 59.018 0.363 0.000 1.204 240 C CB 1.717 29.670 27.740 0.354 0.000 1.978 240 C HN 0.842 nan 8.230 nan 0.000 0.435 241 R N 0.238 120.845 120.500 0.179 0.000 2.543 241 R HA 0.569 4.909 4.340 0.000 0.000 0.277 241 R C -1.204 175.191 176.300 0.157 0.000 1.074 241 R CA 0.093 56.264 56.100 0.119 0.000 1.076 241 R CB 1.084 31.428 30.300 0.073 0.000 0.993 241 R HN 0.708 nan 8.270 nan 0.000 0.459 242 V N 5.384 125.368 119.914 0.116 0.000 2.380 242 V HA 0.218 4.338 4.120 0.000 0.000 0.268 242 V C -0.039 176.098 176.094 0.072 0.000 1.008 242 V CA -0.826 61.550 62.300 0.126 0.000 0.823 242 V CB 1.028 32.945 31.823 0.157 0.000 1.053 242 V HN 0.753 nan 8.190 nan 0.000 0.446 243 R N 2.244 122.780 120.500 0.061 0.000 2.829 243 R HA -0.058 4.282 4.340 0.000 0.000 0.267 243 R C 1.773 178.094 176.300 0.035 0.000 0.985 243 R CA 0.415 56.539 56.100 0.040 0.000 1.128 243 R CB 0.303 30.625 30.300 0.035 0.000 1.010 243 R HN 0.704 nan 8.270 nan 0.000 0.449 244 K N 1.986 122.401 120.400 0.025 0.000 2.442 244 K HA -0.154 4.166 4.320 0.000 0.000 0.198 244 K C 0.202 176.816 176.600 0.022 0.000 1.042 244 K CA 1.865 58.164 56.287 0.021 0.000 0.958 244 K CB -0.169 32.340 32.500 0.015 0.000 0.766 244 K HN 0.755 nan 8.250 nan 0.000 0.474 245 N N -0.941 117.773 118.700 0.024 0.000 2.370 245 N HA 0.054 4.794 4.740 0.000 0.000 0.198 245 N C 0.769 176.296 175.510 0.027 0.000 1.156 245 N CA 0.304 53.367 53.050 0.022 0.000 0.839 245 N CB 0.405 38.903 38.487 0.019 0.000 0.989 245 N HN 0.221 nan 8.380 nan 0.000 0.468 246 G N -0.140 108.682 108.800 0.037 0.000 2.148 246 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 246 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 246 G C -0.149 174.783 174.900 0.054 0.000 0.981 246 G CA 0.295 45.424 45.100 0.048 0.000 0.670 246 G HN 0.261 nan 8.290 nan 0.000 0.528 247 V N 0.608 120.550 119.914 0.047 0.000 2.532 247 V HA 0.761 4.881 4.120 0.000 0.000 0.295 247 V C 1.255 177.384 176.094 0.058 0.000 1.041 247 V CA -0.004 62.320 62.300 0.039 0.000 0.926 247 V CB 1.306 33.142 31.823 0.022 0.000 0.992 247 V HN 0.847 nan 8.190 nan 0.000 0.457 248 A N 4.057 126.903 122.820 0.043 0.000 2.550 248 A HA 0.690 5.010 4.320 0.000 0.000 0.238 248 A C 0.771 178.391 177.584 0.061 0.000 1.783 248 A CA 0.641 52.718 52.037 0.066 0.000 0.940 248 A CB -0.216 18.747 19.000 -0.060 0.000 1.597 248 A HN 2.183 nan 8.150 nan 0.000 0.713 249 A N -2.321 120.530 122.820 0.052 0.000 1.875 249 A HA 0.452 4.772 4.320 0.000 0.000 0.233 249 A C -2.791 174.837 177.584 0.074 0.000 2.812 249 A CA -0.581 51.488 52.037 0.053 0.000 2.117 249 A CB -1.642 17.396 19.000 0.063 0.000 0.300 249 A HN 0.404 nan 8.150 nan 0.000 0.948 250 P HA 0.389 nan 4.420 nan 0.000 0.269 250 P C 0.484 177.847 177.300 0.105 0.000 1.211 250 P CA 0.613 63.762 63.100 0.082 0.000 0.781 250 P CB 0.921 32.629 31.700 0.014 0.000 0.877 251 S N -0.171 115.632 115.700 0.173 0.000 2.752 251 S HA 0.763 5.233 4.470 0.000 0.000 0.284 251 S C -1.366 173.384 174.600 0.251 0.000 1.189 251 S CA 0.033 58.343 58.200 0.184 0.000 0.835 251 S CB 1.007 64.314 63.200 0.179 0.000 1.192 251 S HN 0.388 nan 8.310 nan 0.000 0.506 252 A N 0.446 123.398 122.820 0.221 0.000 2.683 252 A HA 0.443 4.763 4.320 0.000 0.000 0.207 252 A C 0.399 178.092 177.584 0.183 0.000 0.945 252 A CA 0.755 52.886 52.037 0.157 0.000 1.233 252 A CB -0.614 18.386 19.000 0.000 0.000 1.227 252 A HN 1.189 nan 8.150 nan 0.000 0.470 253 T N -3.133 111.557 114.554 0.226 0.000 3.151 253 T HA 0.255 4.605 4.350 0.000 0.000 0.257 253 T C 0.726 175.503 174.700 0.129 0.000 0.872 253 T CA 1.140 63.327 62.100 0.146 0.000 0.873 253 T CB -0.434 68.487 68.868 0.088 0.000 1.272 253 T HN 1.230 nan 8.240 nan 0.000 0.543 254 S N 2.780 118.555 115.700 0.126 0.000 2.442 254 S HA 0.553 5.023 4.470 0.000 0.000 0.297 254 S C -0.489 174.062 174.600 -0.083 0.000 1.131 254 S CA -0.695 57.527 58.200 0.037 0.000 1.092 254 S CB 1.003 64.223 63.200 0.034 0.000 0.998 254 S HN 0.454 nan 8.310 nan 0.000 0.478 255 Q N 3.605 123.343 119.800 -0.103 0.000 2.360 255 Q HA 0.301 4.641 4.340 0.000 0.000 0.254 255 Q C -0.450 175.458 176.000 -0.153 0.000 0.975 255 Q CA -0.464 55.214 55.803 -0.208 0.000 0.912 255 Q CB 1.492 30.175 28.738 -0.092 0.000 1.212 255 Q HN 0.719 nan 8.270 nan 0.000 0.452 256 L N 3.122 124.226 121.223 -0.199 0.000 2.638 256 L HA -0.029 4.311 4.340 0.000 0.000 0.273 256 L C 0.654 177.476 176.870 -0.080 0.000 1.147 256 L CA 0.238 55.011 54.840 -0.111 0.000 0.941 256 L CB 0.325 42.327 42.059 -0.095 0.000 1.251 256 L HN 0.746 nan 8.230 nan 0.000 0.479 257 S N 2.769 118.435 115.700 -0.057 0.000 2.715 257 S HA -0.110 4.360 4.470 0.000 0.000 0.318 257 S C 1.616 176.193 174.600 -0.038 0.000 1.242 257 S CA 0.201 58.380 58.200 -0.035 0.000 1.044 257 S CB 0.742 63.925 63.200 -0.029 0.000 0.760 257 S HN 0.813 nan 8.310 nan 0.000 0.501 258 T N 4.004 118.554 114.554 -0.007 0.000 2.720 258 T HA -0.199 4.151 4.350 0.000 0.000 0.268 258 T C 1.798 176.493 174.700 -0.009 0.000 1.037 258 T CA 1.318 63.423 62.100 0.009 0.000 1.144 258 T CB -0.399 68.492 68.868 0.037 0.000 0.864 258 T HN 0.720 nan 8.240 nan 0.000 0.444 259 R N 1.983 122.476 120.500 -0.012 0.000 2.112 259 R HA -0.105 4.235 4.340 0.000 0.000 0.242 259 R C 2.689 178.961 176.300 -0.047 0.000 1.137 259 R CA 1.851 57.940 56.100 -0.019 0.000 0.944 259 R CB -1.112 29.178 30.300 -0.017 0.000 0.857 259 R HN 0.472 nan 8.270 nan 0.000 0.435 260 A N 0.316 123.091 122.820 -0.075 0.000 1.884 260 A HA -0.213 4.107 4.320 0.000 0.000 0.219 260 A C 2.123 179.575 177.584 -0.219 0.000 1.197 260 A CA 1.941 53.901 52.037 -0.128 0.000 0.637 260 A CB -0.802 18.116 19.000 -0.136 0.000 0.827 260 A HN 0.329 nan 8.150 nan 0.000 0.450 261 L N -0.205 120.867 121.223 -0.252 0.000 2.043 261 L HA -0.235 4.105 4.340 0.000 0.000 0.212 261 L C 2.475 179.231 176.870 -0.190 0.000 1.075 261 L CA 2.242 56.815 54.840 -0.444 0.000 0.752 261 L CB -0.718 41.233 42.059 -0.179 0.000 0.891 261 L HN 0.488 nan 8.230 nan 0.000 0.432 262 E N -0.595 119.620 120.200 0.026 0.000 2.153 262 E HA -0.159 4.191 4.350 0.000 0.000 0.194 262 E C 2.284 178.962 176.600 0.129 0.000 0.988 262 E CA 0.866 57.367 56.400 0.169 0.000 0.811 262 E CB -0.412 29.341 29.700 0.090 0.000 0.746 262 E HN 0.611 nan 8.360 nan 0.000 0.466 263 G N 1.688 110.486 108.800 -0.003 0.000 2.421 263 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 263 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 263 G C 1.606 176.498 174.900 -0.014 0.000 1.171 263 G CA 0.583 45.677 45.100 -0.009 0.000 0.775 263 G HN 0.114 nan 8.290 nan 0.000 0.543 264 I N -0.167 120.296 120.570 -0.177 0.000 2.145 264 I HA -0.258 3.912 4.170 0.000 0.000 0.244 264 I C 2.505 178.582 176.117 -0.067 0.000 1.075 264 I CA 1.224 62.363 61.300 -0.268 0.000 1.332 264 I CB -0.233 37.331 38.000 -0.728 0.000 1.033 264 I HN 0.091 nan 8.210 nan 0.000 0.410 265 F N 0.921 120.887 119.950 0.026 0.000 2.051 265 F HA -0.202 4.325 4.527 0.000 0.000 0.296 265 F C 2.538 178.559 175.800 0.368 0.000 1.122 265 F CA 1.659 59.779 58.000 0.201 0.000 1.201 265 F CB -0.713 38.424 39.000 0.229 0.000 0.978 265 F HN 0.032 nan 8.300 nan 0.000 0.472 266 E N 0.076 120.547 120.200 0.451 0.000 2.045 266 E HA -0.349 4.001 4.350 0.000 0.000 0.212 266 E C 2.357 179.123 176.600 0.278 0.000 1.039 266 E CA 1.442 58.014 56.400 0.287 0.000 0.860 266 E CB -0.657 29.129 29.700 0.143 0.000 0.776 266 E HN 0.364 nan 8.360 nan 0.000 0.467 267 A N 0.784 123.711 122.820 0.178 0.000 1.915 267 A HA -0.290 4.030 4.320 0.000 0.000 0.220 267 A C 2.437 180.134 177.584 0.189 0.000 1.198 267 A CA 2.631 54.747 52.037 0.132 0.000 0.647 267 A CB -1.313 17.721 19.000 0.057 0.000 0.825 267 A HN 0.305 nan 8.150 nan 0.000 0.456 268 T N -1.630 113.072 114.554 0.247 0.000 2.699 268 T HA -0.218 4.132 4.350 0.000 0.000 0.268 268 T C 1.791 176.784 174.700 0.487 0.000 1.036 268 T CA 2.052 64.342 62.100 0.317 0.000 1.147 268 T CB -0.432 68.621 68.868 0.308 0.000 0.862 268 T HN 0.854 nan 8.240 nan 0.000 0.446 269 H N 0.875 120.222 119.070 0.462 0.000 2.307 269 H HA 0.131 4.687 4.556 0.000 0.000 0.303 269 H C 2.534 177.900 175.328 0.064 0.000 1.073 269 H CA 1.362 57.454 56.048 0.073 0.000 1.338 269 H CB -0.045 29.488 29.762 -0.381 0.000 1.389 269 H HN 0.064 nan 8.280 nan 0.000 0.503 270 R N 0.745 121.401 120.500 0.260 0.000 2.200 270 R HA -0.096 4.244 4.340 0.000 0.000 0.234 270 R C 2.032 178.364 176.300 0.053 0.000 1.127 270 R CA 0.989 57.185 56.100 0.161 0.000 0.989 270 R CB -0.219 30.166 30.300 0.142 0.000 0.869 270 R HN 0.473 nan 8.270 nan 0.000 0.459 271 L N 0.420 121.675 121.223 0.054 0.000 2.240 271 L HA -0.023 4.317 4.340 0.000 0.000 0.211 271 L C 1.421 178.258 176.870 -0.056 0.000 1.106 271 L CA 1.639 56.487 54.840 0.015 0.000 0.793 271 L CB -0.173 41.912 42.059 0.044 0.000 0.927 271 L HN 0.220 nan 8.230 nan 0.000 0.446 272 I N -1.986 118.505 120.570 -0.132 0.000 3.939 272 I HA -0.075 4.096 4.170 0.000 0.000 0.313 272 I C 0.747 176.501 176.117 -0.605 0.000 1.274 272 I CA 0.228 61.326 61.300 -0.336 0.000 1.301 272 I CB 0.494 38.285 38.000 -0.349 0.000 1.105 272 I HN 0.068 nan 8.210 nan 0.000 0.427 273 Y N 0.825 120.960 120.300 -0.275 0.000 2.682 273 Y HA 0.422 4.972 4.550 0.000 0.000 0.251 273 Y C 1.222 177.044 175.900 -0.129 0.000 1.172 273 Y CA -0.128 57.803 58.100 -0.281 0.000 1.186 273 Y CB 0.665 38.758 38.460 -0.611 0.000 1.216 273 Y HN 0.132 nan 8.280 nan 0.000 0.540 274 G N 1.523 110.335 108.800 0.020 0.000 2.749 274 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 274 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 274 G C 0.215 175.163 174.900 0.080 0.000 1.364 274 G CA -0.624 44.502 45.100 0.044 0.000 0.888 274 G HN 0.664 nan 8.290 nan 0.000 0.566 275 A N -0.102 122.753 122.820 0.059 0.000 2.586 275 A HA 0.462 4.782 4.320 0.000 0.000 0.231 275 A C 1.060 178.685 177.584 0.068 0.000 1.055 275 A CA 1.710 53.781 52.037 0.056 0.000 0.756 275 A CB -0.054 18.965 19.000 0.033 0.000 0.988 275 A HN 1.081 nan 8.150 nan 0.000 0.509 276 K N 0.518 120.949 120.400 0.053 0.000 2.323 276 K HA 0.000 4.320 4.320 0.000 0.000 0.259 276 K C 0.198 176.807 176.600 0.014 0.000 0.993 276 K CA 0.958 57.260 56.287 0.026 0.000 0.866 276 K CB 0.204 32.698 32.500 -0.011 0.000 0.997 276 K HN 0.664 nan 8.250 nan 0.000 0.524 277 D N 0.282 120.675 120.400 -0.012 0.000 2.348 277 D HA -0.050 4.590 4.640 0.000 0.000 0.211 277 D C 0.322 176.610 176.300 -0.020 0.000 0.998 277 D CA 0.491 54.481 54.000 -0.016 0.000 0.873 277 D CB -0.111 40.667 40.800 -0.036 0.000 0.925 277 D HN 0.587 nan 8.370 nan 0.000 0.524 278 D N -0.135 120.250 120.400 -0.025 0.000 4.578 278 D HA -0.329 4.311 4.640 0.000 0.000 0.137 278 D C 0.688 176.970 176.300 -0.030 0.000 0.706 278 D CA 2.809 56.794 54.000 -0.025 0.000 1.148 278 D CB -1.268 39.522 40.800 -0.016 0.000 0.624 278 D HN 0.277 nan 8.370 nan 0.000 0.567 279 S N -1.643 114.042 115.700 -0.025 0.000 3.366 279 S HA -0.149 4.321 4.470 0.000 0.000 0.625 279 S C 1.363 175.944 174.600 -0.031 0.000 2.797 279 S CA 2.499 60.683 58.200 -0.026 0.000 3.953 279 S CB -1.585 61.598 63.200 -0.027 0.000 0.301 279 S HN 1.778 nan 8.310 nan 0.000 1.237 280 G N -0.046 108.734 108.800 -0.034 0.000 2.649 280 G HA2 0.281 4.241 3.960 0.000 0.000 0.199 280 G HA3 0.281 4.241 3.960 0.000 0.000 0.199 280 G C 0.322 175.194 174.900 -0.046 0.000 1.085 280 G CA 0.589 45.666 45.100 -0.039 0.000 0.804 280 G HN 0.933 nan 8.290 nan 0.000 0.671 281 Q N 0.528 120.304 119.800 -0.040 0.000 2.410 281 Q HA -0.030 4.310 4.340 0.000 0.000 0.329 281 Q C -0.393 175.572 176.000 -0.057 0.000 1.211 281 Q CA 0.602 56.383 55.803 -0.037 0.000 1.015 281 Q CB 0.361 29.084 28.738 -0.025 0.000 1.276 281 Q HN 0.172 nan 8.270 nan 0.000 0.436 282 R N 1.783 122.251 120.500 -0.053 0.000 2.494 282 R HA 0.187 4.527 4.340 0.000 0.000 0.305 282 R C -1.194 175.093 176.300 -0.022 0.000 0.959 282 R CA -0.370 55.652 56.100 -0.131 0.000 0.864 282 R CB 0.650 30.828 30.300 -0.203 0.000 1.159 282 R HN 0.868 nan 8.270 nan 0.000 0.446 283 Y N 2.561 122.814 120.300 -0.079 0.000 3.687 283 Y HA -0.194 4.356 4.550 0.000 0.000 0.231 283 Y C 0.305 176.125 175.900 -0.134 0.000 1.566 283 Y CA -0.074 57.972 58.100 -0.090 0.000 1.821 283 Y CB -1.196 37.232 38.460 -0.053 0.000 1.611 283 Y HN 0.625 nan 8.280 nan 0.000 0.625 284 L N -0.299 120.884 121.223 -0.067 0.000 2.700 284 L HA 0.584 4.924 4.340 0.000 0.000 0.234 284 L C 1.102 177.724 176.870 -0.412 0.000 1.156 284 L CA 0.787 55.529 54.840 -0.163 0.000 0.946 284 L CB 0.332 42.314 42.059 -0.129 0.000 1.216 284 L HN 0.427 nan 8.230 nan 0.000 0.493 285 A N -1.828 120.719 122.820 -0.455 0.000 2.534 285 A HA 0.594 4.914 4.320 0.000 0.000 0.300 285 A C -1.940 175.418 177.584 -0.377 0.000 1.223 285 A CA -0.598 50.896 52.037 -0.904 0.000 0.666 285 A CB 0.821 19.402 19.000 -0.698 0.000 1.316 285 A HN 0.015 nan 8.150 nan 0.000 0.468 286 W N 1.384 122.657 121.300 -0.045 0.000 2.376 286 W HA 0.564 5.224 4.660 0.000 0.000 0.322 286 W C 0.455 176.920 176.519 -0.090 0.000 1.160 286 W CA -0.087 57.254 57.345 -0.007 0.000 1.218 286 W CB 1.451 30.973 29.460 0.104 0.000 1.205 286 W HN 0.883 nan 8.180 nan 0.000 0.559 287 S N -0.306 115.422 115.700 0.047 0.000 2.689 287 S HA 0.586 5.056 4.470 0.000 0.000 0.306 287 S C 1.089 175.499 174.600 -0.317 0.000 1.104 287 S CA -0.193 57.998 58.200 -0.016 0.000 0.973 287 S CB 1.560 64.871 63.200 0.185 0.000 1.121 287 S HN 0.617 nan 8.310 nan 0.000 0.523 288 G N -0.155 108.621 108.800 -0.040 0.000 2.596 288 G HA2 -0.264 3.696 3.960 0.000 0.000 0.223 288 G HA3 -0.264 3.696 3.960 0.000 0.000 0.223 288 G C 1.048 176.023 174.900 0.125 0.000 1.120 288 G CA 1.172 46.350 45.100 0.130 0.000 0.752 288 G HN 0.930 nan 8.290 nan 0.000 0.596 289 H N -0.680 118.334 119.070 -0.094 0.000 2.563 289 H HA 0.162 4.718 4.556 0.000 0.000 0.264 289 H C 2.661 177.936 175.328 -0.089 0.000 0.957 289 H CA 0.120 56.143 56.048 -0.041 0.000 1.173 289 H CB 0.451 30.232 29.762 0.032 0.000 1.420 289 H HN 0.322 nan 8.280 nan 0.000 0.551 290 S N 1.016 116.630 115.700 -0.143 0.000 2.421 290 S HA -0.314 4.157 4.470 0.000 0.000 0.239 290 S C 2.334 177.000 174.600 0.109 0.000 1.054 290 S CA 1.135 59.291 58.200 -0.072 0.000 1.035 290 S CB -0.158 62.899 63.200 -0.238 0.000 0.840 290 S HN 0.559 nan 8.310 nan 0.000 0.475 291 A N 1.883 124.773 122.820 0.117 0.000 1.832 291 A HA -0.113 4.207 4.320 0.000 0.000 0.214 291 A C 2.103 179.812 177.584 0.208 0.000 1.200 291 A CA 1.409 53.676 52.037 0.383 0.000 0.610 291 A CB -0.612 18.620 19.000 0.386 0.000 0.842 291 A HN 0.494 nan 8.150 nan 0.000 0.444 292 R N -0.474 120.082 120.500 0.093 0.000 2.115 292 R HA -0.176 4.164 4.340 0.000 0.000 0.239 292 R C 2.001 178.366 176.300 0.108 0.000 1.133 292 R CA 1.813 57.953 56.100 0.067 0.000 0.935 292 R CB -1.194 29.115 30.300 0.015 0.000 0.853 292 R HN 0.359 nan 8.270 nan 0.000 0.433 293 V N 0.794 120.780 119.914 0.120 0.000 2.250 293 V HA -0.275 3.845 4.120 0.000 0.000 0.250 293 V C 2.523 178.659 176.094 0.069 0.000 1.060 293 V CA 2.256 64.603 62.300 0.077 0.000 1.030 293 V CB -1.326 30.539 31.823 0.070 0.000 0.643 293 V HN 0.665 nan 8.190 nan 0.000 0.445 294 G N -0.656 108.231 108.800 0.146 0.000 2.476 294 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 294 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 294 G C 1.747 176.701 174.900 0.091 0.000 1.164 294 G CA 1.448 46.660 45.100 0.185 0.000 0.768 294 G HN 0.672 nan 8.290 nan 0.000 0.560 295 A N 1.364 124.129 122.820 -0.092 0.000 1.835 295 A HA 0.206 4.526 4.320 0.000 0.000 0.215 295 A C 2.919 180.419 177.584 -0.140 0.000 1.199 295 A CA 2.817 54.660 52.037 -0.323 0.000 0.615 295 A CB -1.252 17.474 19.000 -0.455 0.000 0.838 295 A HN 1.087 nan 8.150 nan 0.000 0.444 296 A N -0.389 122.378 122.820 -0.089 0.000 1.915 296 A HA -0.297 4.023 4.320 0.000 0.000 0.220 296 A C 2.260 179.792 177.584 -0.086 0.000 1.198 296 A CA 2.127 54.103 52.037 -0.101 0.000 0.647 296 A CB -0.654 18.244 19.000 -0.169 0.000 0.825 296 A HN 0.506 nan 8.150 nan 0.000 0.456 297 R N 0.125 120.591 120.500 -0.057 0.000 2.127 297 R HA -0.154 4.186 4.340 0.000 0.000 0.228 297 R C 1.682 177.970 176.300 -0.020 0.000 1.125 297 R CA 1.810 57.891 56.100 -0.032 0.000 0.904 297 R CB -1.313 28.989 30.300 0.004 0.000 0.831 297 R HN 0.685 nan 8.270 nan 0.000 0.431 298 D N 0.482 120.885 120.400 0.006 0.000 2.263 298 D HA -0.172 4.468 4.640 0.000 0.000 0.208 298 D C 1.871 178.167 176.300 -0.007 0.000 0.971 298 D CA 0.753 54.763 54.000 0.017 0.000 0.867 298 D CB -0.302 40.538 40.800 0.066 0.000 0.929 298 D HN 0.263 nan 8.370 nan 0.000 0.492 299 M N 0.910 120.489 119.600 -0.035 0.000 2.064 299 M HA -0.112 4.368 4.480 0.000 0.000 0.260 299 M C 2.177 178.454 176.300 -0.040 0.000 1.073 299 M CA 1.765 57.036 55.300 -0.047 0.000 1.124 299 M CB 0.031 32.589 32.600 -0.071 0.000 1.326 299 M HN 0.034 nan 8.290 nan 0.000 0.410 300 A N -0.077 122.714 122.820 -0.049 0.000 2.015 300 A HA -0.150 4.170 4.320 0.000 0.000 0.219 300 A C 2.150 179.714 177.584 -0.034 0.000 1.163 300 A CA 1.339 53.348 52.037 -0.047 0.000 0.646 300 A CB -0.753 18.208 19.000 -0.064 0.000 0.806 300 A HN 0.556 nan 8.150 nan 0.000 0.448 301 R N -0.348 120.136 120.500 -0.027 0.000 2.091 301 R HA -0.089 4.251 4.340 0.000 0.000 0.238 301 R C 1.479 177.771 176.300 -0.013 0.000 1.136 301 R CA 1.141 57.231 56.100 -0.017 0.000 0.959 301 R CB -0.321 29.975 30.300 -0.007 0.000 0.856 301 R HN 0.561 nan 8.270 nan 0.000 0.437 302 A N -0.700 122.112 122.820 -0.012 0.000 3.033 302 A HA 0.469 4.789 4.320 0.000 0.000 0.223 302 A C 0.264 177.840 177.584 -0.013 0.000 1.797 302 A CA 0.075 52.107 52.037 -0.009 0.000 0.856 302 A CB -0.325 18.672 19.000 -0.005 0.000 1.798 302 A HN 0.332 nan 8.150 nan 0.000 0.629 303 G N -0.564 108.230 108.800 -0.011 0.000 2.639 303 G HA2 0.509 4.469 3.960 0.000 0.000 0.312 303 G HA3 0.509 4.469 3.960 0.000 0.000 0.312 303 G C -0.884 174.007 174.900 -0.015 0.000 0.911 303 G CA 0.057 45.150 45.100 -0.012 0.000 1.410 303 G HN 0.623 nan 8.290 nan 0.000 0.469 304 V N 1.376 121.279 119.914 -0.019 0.000 3.012 304 V HA 0.488 4.608 4.120 0.000 0.000 0.307 304 V C 0.530 176.610 176.094 -0.023 0.000 1.166 304 V CA -0.716 61.572 62.300 -0.021 0.000 0.974 304 V CB 2.206 34.013 31.823 -0.027 0.000 1.040 304 V HN 0.893 nan 8.190 nan 0.000 0.428 305 S N 3.213 118.900 115.700 -0.020 0.000 2.625 305 S HA 0.310 4.780 4.470 0.000 0.000 0.258 305 S C 0.848 175.432 174.600 -0.026 0.000 1.256 305 S CA 0.340 58.528 58.200 -0.020 0.000 0.983 305 S CB 0.552 63.744 63.200 -0.014 0.000 1.032 305 S HN 0.673 nan 8.310 nan 0.000 0.572 306 I N 0.904 121.459 120.570 -0.025 0.000 3.035 306 I HA 0.243 4.413 4.170 0.000 0.000 0.271 306 I C -1.589 174.516 176.117 -0.020 0.000 1.190 306 I CA -0.701 60.578 61.300 -0.034 0.000 1.472 306 I CB -0.732 37.246 38.000 -0.037 0.000 1.116 306 I HN 0.477 nan 8.210 nan 0.000 0.443 307 P HA -0.088 nan 4.420 nan 0.000 0.219 307 P C 1.285 178.600 177.300 0.025 0.000 1.150 307 P CA 1.084 64.194 63.100 0.016 0.000 0.814 307 P CB 0.052 31.760 31.700 0.012 0.000 0.787 308 E N -0.202 120.002 120.200 0.007 0.000 2.058 308 E HA -0.156 4.194 4.350 0.000 0.000 0.194 308 E C 1.888 178.501 176.600 0.021 0.000 0.997 308 E CA 0.972 57.376 56.400 0.007 0.000 0.801 308 E CB -1.304 28.389 29.700 -0.012 0.000 0.746 308 E HN 0.238 nan 8.360 nan 0.000 0.450 309 I N 0.561 121.125 120.570 -0.010 0.000 2.916 309 I HA -0.156 4.014 4.170 0.000 0.000 0.267 309 I C 2.064 178.194 176.117 0.022 0.000 1.263 309 I CA 0.872 62.143 61.300 -0.048 0.000 1.471 309 I CB -0.056 37.863 38.000 -0.134 0.000 1.089 309 I HN 0.185 nan 8.210 nan 0.000 0.468 310 M N -1.292 118.378 119.600 0.117 0.000 3.101 310 M HA -0.002 4.478 4.480 0.000 0.000 0.236 310 M C 2.041 178.511 176.300 0.283 0.000 1.538 310 M CA 0.865 56.346 55.300 0.301 0.000 1.309 310 M CB -0.581 32.116 32.600 0.162 0.000 1.141 310 M HN 0.005 nan 8.290 nan 0.000 0.579 311 Q N 1.009 120.889 119.800 0.134 0.000 2.182 311 Q HA -0.226 4.114 4.340 0.000 0.000 0.213 311 Q C 1.860 177.888 176.000 0.046 0.000 1.000 311 Q CA 2.952 58.798 55.803 0.071 0.000 0.889 311 Q CB -0.416 28.345 28.738 0.039 0.000 0.932 311 Q HN 0.721 nan 8.270 nan 0.000 0.415 312 A N -0.121 122.740 122.820 0.068 0.000 1.832 312 A HA -0.086 4.234 4.320 0.000 0.000 0.214 312 A C 2.270 179.825 177.584 -0.048 0.000 1.200 312 A CA 1.946 53.995 52.037 0.019 0.000 0.610 312 A CB -1.361 17.657 19.000 0.031 0.000 0.842 312 A HN 0.539 nan 8.150 nan 0.000 0.444 313 G N -1.354 107.425 108.800 -0.035 0.000 2.524 313 G HA2 0.291 4.251 3.960 0.000 0.000 0.215 313 G HA3 0.291 4.251 3.960 0.000 0.000 0.215 313 G C 1.021 175.580 174.900 -0.567 0.000 1.239 313 G CA 1.307 46.108 45.100 -0.499 0.000 0.798 313 G HN 1.901 nan 8.290 nan 0.000 0.557 314 G N -2.226 106.247 108.800 -0.545 0.000 2.511 314 G HA2 -0.042 3.918 3.960 0.000 0.000 0.230 314 G HA3 -0.042 3.918 3.960 0.000 0.000 0.230 314 G C -0.159 174.502 174.900 -0.397 0.000 1.264 314 G CA -0.430 44.461 45.100 -0.348 0.000 0.866 314 G HN 0.242 nan 8.290 nan 0.000 0.523 315 W N -0.173 121.111 121.300 -0.026 0.000 2.365 315 W HA 0.749 5.410 4.660 0.000 0.000 0.410 315 W C 0.767 177.279 176.519 -0.012 0.000 1.634 315 W CA -0.263 57.071 57.345 -0.019 0.000 1.761 315 W CB 1.376 30.822 29.460 -0.024 0.000 1.485 315 W HN 0.170 nan 8.180 nan 0.000 0.706 327 N N 1.348 120.019 118.700 -0.048 0.000 2.205 327 N HA -0.082 4.658 4.740 0.000 0.000 0.186 327 N C 1.809 177.301 175.510 -0.029 0.000 1.015 327 N CA 1.202 54.230 53.050 -0.038 0.000 0.862 327 N CB -0.175 38.291 38.487 -0.035 0.000 0.986 327 N HN 0.285 nan 8.380 nan 0.000 0.429 328 L N -0.007 121.200 121.223 -0.028 0.000 2.263 328 L HA -0.194 4.146 4.340 0.000 0.000 0.216 328 L C 0.336 177.196 176.870 -0.016 0.000 1.111 328 L CA 1.049 55.877 54.840 -0.019 0.000 0.773 328 L CB -0.398 41.651 42.059 -0.016 0.000 0.906 328 L HN 0.354 nan 8.230 nan 0.000 0.439 329 D N -1.617 118.771 120.400 -0.020 0.000 2.277 329 D HA 0.004 4.644 4.640 0.000 0.000 0.279 329 D C 1.216 177.506 176.300 -0.016 0.000 1.197 329 D CA 0.216 54.205 54.000 -0.017 0.000 1.037 329 D CB 0.523 41.309 40.800 -0.023 0.000 1.128 329 D HN -0.173 nan 8.370 nan 0.000 0.531 330 S N -0.922 114.768 115.700 -0.016 0.000 2.526 330 S HA 0.033 4.503 4.470 0.000 0.000 0.220 330 S C 0.005 174.595 174.600 -0.017 0.000 1.017 330 S CA -0.182 58.009 58.200 -0.015 0.000 0.930 330 S CB 0.243 63.436 63.200 -0.011 0.000 0.856 330 S HN 0.226 nan 8.310 nan 0.000 0.497 331 E N 2.808 122.995 120.200 -0.022 0.000 2.614 331 E HA 0.033 4.383 4.350 0.000 0.000 0.321 331 E C 0.589 177.174 176.600 -0.025 0.000 1.354 331 E CA 0.134 56.520 56.400 -0.024 0.000 1.469 331 E CB -0.220 29.462 29.700 -0.029 0.000 1.197 331 E HN 0.463 nan 8.360 nan 0.000 0.497 332 T N -1.231 113.310 114.554 -0.021 0.000 3.023 332 T HA 0.162 4.512 4.350 0.000 0.000 0.266 332 T C 1.089 175.777 174.700 -0.020 0.000 1.093 332 T CA 0.372 62.460 62.100 -0.021 0.000 1.129 332 T CB 0.315 69.173 68.868 -0.017 0.000 0.899 332 T HN 0.487 nan 8.240 nan 0.000 0.491 333 G N -0.060 108.729 108.800 -0.019 0.000 2.347 333 G HA2 0.387 4.347 3.960 0.000 0.000 0.341 333 G HA3 0.387 4.347 3.960 0.000 0.000 0.341 333 G C 0.479 175.370 174.900 -0.015 0.000 1.287 333 G CA -0.236 44.853 45.100 -0.018 0.000 0.984 333 G HN 0.329 nan 8.290 nan 0.000 0.526 334 A N -0.727 122.085 122.820 -0.014 0.000 1.828 334 A HA 0.165 4.485 4.320 0.000 0.000 0.215 334 A C 2.608 180.186 177.584 -0.011 0.000 1.203 334 A CA 3.150 55.179 52.037 -0.012 0.000 0.614 334 A CB -0.575 18.418 19.000 -0.012 0.000 0.844 334 A HN 0.966 nan 8.150 nan 0.000 0.445 335 M N -0.201 119.393 119.600 -0.011 0.000 2.192 335 M HA -0.157 4.323 4.480 0.000 0.000 0.256 335 M C 2.096 178.391 176.300 -0.009 0.000 1.076 335 M CA 1.337 56.631 55.300 -0.010 0.000 1.075 335 M CB -1.419 31.176 32.600 -0.010 0.000 1.368 335 M HN 0.237 nan 8.290 nan 0.000 0.406 336 V N -1.232 118.676 119.914 -0.010 0.000 2.407 336 V HA -0.206 3.914 4.120 0.000 0.000 0.245 336 V C 2.472 178.561 176.094 -0.009 0.000 1.041 336 V CA 1.516 63.810 62.300 -0.010 0.000 1.040 336 V CB -0.561 31.256 31.823 -0.011 0.000 0.671 336 V HN 0.406 nan 8.190 nan 0.000 0.455 337 R N -0.545 119.949 120.500 -0.009 0.000 2.082 337 R HA -0.190 4.150 4.340 0.000 0.000 0.234 337 R C 2.274 178.570 176.300 -0.008 0.000 1.136 337 R CA 1.844 57.939 56.100 -0.009 0.000 0.935 337 R CB -0.465 29.829 30.300 -0.010 0.000 0.842 337 R HN 0.317 nan 8.270 nan 0.000 0.430 338 L N 0.452 121.670 121.223 -0.008 0.000 1.971 338 L HA -0.248 4.092 4.340 0.000 0.000 0.215 338 L C 2.154 179.020 176.870 -0.006 0.000 1.072 338 L CA 1.612 56.448 54.840 -0.007 0.000 0.758 338 L CB -0.788 41.267 42.059 -0.007 0.000 0.889 338 L HN 0.225 nan 8.230 nan 0.000 0.433 339 L N -1.725 119.494 121.223 -0.007 0.000 1.944 339 L HA -0.123 4.218 4.340 0.000 0.000 0.218 339 L C 0.959 177.826 176.870 -0.006 0.000 1.075 339 L CA 1.584 56.421 54.840 -0.006 0.000 0.767 339 L CB -0.677 41.378 42.059 -0.006 0.000 0.890 339 L HN 0.422 nan 8.230 nan 0.000 0.434 340 E N 0.000 120.196 120.200 -0.006 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 340 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440