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 1nek_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 R N 0.866 121.393 120.500 0.044 0.000 2.543 2 R HA 0.839 5.179 4.340 -0.000 0.000 0.268 2 R C -1.770 174.580 176.300 0.084 0.000 1.067 2 R CA -0.294 55.843 56.100 0.063 0.000 1.142 2 R CB 0.813 31.143 30.300 0.050 0.000 1.110 2 R HN 0.601 nan 8.270 nan 0.000 0.549 3 L N 2.807 124.116 121.223 0.143 0.000 2.528 3 L HA 0.298 4.638 4.340 -0.000 0.000 0.267 3 L C -0.963 176.075 176.870 0.281 0.000 0.961 3 L CA -0.750 54.202 54.840 0.187 0.000 0.866 3 L CB 2.128 44.407 42.059 0.368 0.000 1.248 3 L HN 0.565 nan 8.230 nan 0.000 0.404 4 E N 3.109 123.376 120.200 0.112 0.000 2.167 4 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 4 E C -1.071 175.575 176.600 0.075 0.000 1.016 4 E CA -0.172 56.318 56.400 0.151 0.000 0.817 4 E CB 1.693 31.430 29.700 0.060 0.000 1.080 4 E HN 0.151 nan 8.360 nan 0.000 0.397 5 F N 0.490 120.482 119.950 0.069 0.000 2.523 5 F HA 0.314 4.841 4.527 0.000 0.000 0.329 5 F C 0.758 176.604 175.800 0.078 0.000 1.061 5 F CA -0.841 57.189 58.000 0.050 0.000 0.967 5 F CB 1.896 40.910 39.000 0.024 0.000 1.218 5 F HN 0.112 nan 8.300 nan 0.000 0.480 6 S N 3.003 118.822 115.700 0.199 0.000 2.774 6 S HA 0.691 5.161 4.470 -0.000 0.000 0.297 6 S C -1.032 173.642 174.600 0.123 0.000 1.143 6 S CA -0.389 57.902 58.200 0.150 0.000 1.090 6 S CB -0.174 63.075 63.200 0.081 0.000 1.019 6 S HN 0.465 nan 8.310 nan 0.000 0.482 7 I N 4.384 125.024 120.570 0.116 0.000 2.474 7 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 7 I C -0.618 175.570 176.117 0.119 0.000 1.005 7 I CA -1.079 60.249 61.300 0.046 0.000 1.113 7 I CB 1.531 39.408 38.000 -0.204 0.000 1.289 7 I HN 0.598 nan 8.210 nan 0.000 0.436 8 Y N 6.877 127.185 120.300 0.013 0.000 2.544 8 Y HA 0.224 4.774 4.550 -0.000 0.000 0.330 8 Y C -0.106 175.835 175.900 0.069 0.000 1.136 8 Y CA 0.256 58.380 58.100 0.040 0.000 1.417 8 Y CB 0.266 38.739 38.460 0.022 0.000 1.229 8 Y HN 0.423 nan 8.280 nan 0.000 0.532 9 R N 5.472 125.888 120.500 -0.141 0.000 2.750 9 R HA 0.429 4.769 4.340 -0.000 0.000 0.281 9 R C -2.127 174.167 176.300 -0.011 0.000 0.972 9 R CA -1.199 54.907 56.100 0.011 0.000 0.912 9 R CB 2.185 32.511 30.300 0.043 0.000 1.187 9 R HN 0.795 nan 8.270 nan 0.000 0.464 10 Y N 1.379 121.666 120.300 -0.022 0.000 2.337 10 Y HA 0.251 4.801 4.550 -0.000 0.000 0.318 10 Y C -1.907 174.015 175.900 0.036 0.000 1.258 10 Y CA -0.766 57.328 58.100 -0.011 0.000 1.132 10 Y CB 1.438 39.919 38.460 0.034 0.000 1.307 10 Y HN 0.624 nan 8.280 nan 0.000 0.428 11 N N 8.407 126.647 118.700 -0.766 0.000 2.549 11 N HA 0.375 5.115 4.740 -0.000 0.000 0.281 11 N C -2.624 172.443 175.510 -0.738 0.000 1.084 11 N CA -2.175 50.497 53.050 -0.631 0.000 0.862 11 N CB 2.811 41.143 38.487 -0.259 0.000 1.333 11 N HN 0.375 nan 8.380 nan 0.000 0.523 12 P HA -0.146 nan 4.420 nan 0.000 0.218 12 P C 0.207 177.418 177.300 -0.149 0.000 1.152 12 P CA 1.426 64.333 63.100 -0.322 0.000 0.857 12 P CB 0.398 32.035 31.700 -0.106 0.000 0.787 13 D N -2.270 118.044 120.400 -0.144 0.000 2.354 13 D HA 0.030 4.670 4.640 -0.000 0.000 0.209 13 D C 1.629 177.888 176.300 -0.069 0.000 1.015 13 D CA 0.576 54.529 54.000 -0.077 0.000 0.867 13 D CB 0.406 41.172 40.800 -0.057 0.000 0.933 13 D HN 0.116 nan 8.370 nan 0.000 0.520 14 V N 0.272 120.127 119.914 -0.098 0.000 2.840 14 V HA 0.044 4.164 4.120 -0.000 0.000 0.234 14 V C 0.640 176.700 176.094 -0.056 0.000 1.159 14 V CA 0.375 62.635 62.300 -0.067 0.000 1.194 14 V CB 0.322 32.104 31.823 -0.069 0.000 0.971 14 V HN -0.053 nan 8.190 nan 0.000 0.494 15 D N 1.830 122.176 120.400 -0.090 0.000 2.312 15 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 15 D C -0.015 176.309 176.300 0.040 0.000 1.086 15 D CA 0.213 54.199 54.000 -0.023 0.000 0.948 15 D CB 1.499 42.293 40.800 -0.010 0.000 1.162 15 D HN 0.479 nan 8.370 nan 0.000 0.446 16 D N -1.451 119.014 120.400 0.109 0.000 2.500 16 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 16 D C -0.185 176.225 176.300 0.184 0.000 1.140 16 D CA -0.257 53.830 54.000 0.144 0.000 0.830 16 D CB 0.832 41.676 40.800 0.073 0.000 1.055 16 D HN 0.285 nan 8.370 nan 0.000 0.512 17 A N 0.778 123.708 122.820 0.183 0.000 2.566 17 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 17 A C -2.962 174.679 177.584 0.095 0.000 1.059 17 A CA -1.139 50.955 52.037 0.095 0.000 0.691 17 A CB 1.229 20.249 19.000 0.033 0.000 1.282 17 A HN -0.157 nan 8.150 nan 0.000 0.401 18 P HA 0.410 nan 4.420 nan 0.000 0.270 18 P C -0.538 176.658 177.300 -0.173 0.000 1.227 18 P CA 0.058 63.061 63.100 -0.162 0.000 0.788 18 P CB 0.337 31.829 31.700 -0.348 0.000 0.926 19 R N 0.113 120.451 120.500 -0.269 0.000 2.692 19 R HA 0.637 4.977 4.340 -0.000 0.000 0.269 19 R C -1.369 174.826 176.300 -0.175 0.000 1.030 19 R CA -0.937 55.069 56.100 -0.157 0.000 0.882 19 R CB 0.875 31.136 30.300 -0.065 0.000 1.250 19 R HN 0.145 nan 8.270 nan 0.000 0.465 20 M N 2.299 121.860 119.600 -0.065 0.000 2.129 20 M HA 0.295 4.775 4.480 -0.000 0.000 0.348 20 M C -0.568 175.769 176.300 0.061 0.000 1.116 20 M CA -0.282 55.022 55.300 0.006 0.000 1.022 20 M CB 1.311 33.933 32.600 0.038 0.000 1.599 20 M HN 0.696 nan 8.290 nan 0.000 0.449 21 Q N 2.098 121.979 119.800 0.135 0.000 2.293 21 Q HA 0.247 4.587 4.340 -0.000 0.000 0.261 21 Q C -0.953 175.243 176.000 0.326 0.000 0.960 21 Q CA -0.581 55.345 55.803 0.205 0.000 0.882 21 Q CB 1.566 30.483 28.738 0.299 0.000 1.275 21 Q HN 0.518 nan 8.270 nan 0.000 0.445 22 D N 2.576 123.082 120.400 0.176 0.000 2.382 22 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 22 D C -1.158 175.233 176.300 0.152 0.000 1.120 22 D CA 0.741 54.850 54.000 0.181 0.000 0.890 22 D CB 0.541 41.379 40.800 0.063 0.000 1.201 22 D HN 0.403 nan 8.370 nan 0.000 0.433 23 Y N -0.142 120.212 120.300 0.090 0.000 2.504 23 Y HA 0.251 4.801 4.550 -0.000 0.000 0.344 23 Y C 0.012 175.983 175.900 0.119 0.000 1.023 23 Y CA -0.687 57.452 58.100 0.064 0.000 1.020 23 Y CB 2.336 40.801 38.460 0.008 0.000 1.282 23 Y HN 0.033 nan 8.280 nan 0.000 0.454 24 T N 4.097 118.757 114.554 0.177 0.000 2.841 24 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 24 T C -1.633 173.124 174.700 0.095 0.000 0.991 24 T CA -0.457 61.743 62.100 0.167 0.000 0.966 24 T CB 1.137 70.061 68.868 0.094 0.000 0.962 24 T HN 0.389 nan 8.240 nan 0.000 0.438 25 L N 3.509 124.796 121.223 0.107 0.000 2.401 25 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 25 L C -0.348 176.570 176.870 0.080 0.000 1.004 25 L CA -0.430 54.424 54.840 0.023 0.000 0.881 25 L CB 0.873 42.850 42.059 -0.136 0.000 1.219 25 L HN 0.545 nan 8.230 nan 0.000 0.441 26 E N 3.680 123.914 120.200 0.056 0.000 2.159 26 E HA 0.469 4.819 4.350 -0.000 0.000 0.272 26 E C -0.211 176.416 176.600 0.045 0.000 1.138 26 E CA 0.114 56.546 56.400 0.055 0.000 0.915 26 E CB 0.688 30.410 29.700 0.037 0.000 1.028 26 E HN 0.685 nan 8.360 nan 0.000 0.423 27 A N 3.828 126.683 122.820 0.057 0.000 2.299 27 A HA 0.306 4.626 4.320 -0.000 0.000 0.332 27 A C -0.399 177.207 177.584 0.036 0.000 1.131 27 A CA -0.896 51.169 52.037 0.046 0.000 0.844 27 A CB 0.823 19.860 19.000 0.061 0.000 1.251 27 A HN 0.493 nan 8.150 nan 0.000 0.486 28 D N 0.795 121.212 120.400 0.028 0.000 2.383 28 D HA 0.129 4.769 4.640 -0.000 0.000 0.252 28 D C 0.186 176.501 176.300 0.023 0.000 1.166 28 D CA 0.330 54.343 54.000 0.023 0.000 0.879 28 D CB 1.471 42.282 40.800 0.018 0.000 1.164 28 D HN 0.629 nan 8.370 nan 0.000 0.462 29 E N 1.697 121.909 120.200 0.021 0.000 2.438 29 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 29 E C 1.550 178.159 176.600 0.015 0.000 1.110 29 E CA -0.042 56.369 56.400 0.018 0.000 0.893 29 E CB -0.343 29.367 29.700 0.016 0.000 0.990 29 E HN 0.638 nan 8.360 nan 0.000 0.490 30 G N 0.268 109.076 108.800 0.014 0.000 2.575 30 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 30 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 30 G C 0.641 175.548 174.900 0.011 0.000 1.262 30 G CA 0.399 45.506 45.100 0.012 0.000 0.807 30 G HN 0.263 nan 8.290 nan 0.000 0.567 31 R N -0.644 119.863 120.500 0.013 0.000 3.029 31 R HA 0.459 4.799 4.340 -0.000 0.000 0.239 31 R C -1.518 174.790 176.300 0.014 0.000 1.351 31 R CA -0.953 55.154 56.100 0.011 0.000 1.052 31 R CB 0.751 31.057 30.300 0.010 0.000 1.354 31 R HN 0.094 nan 8.270 nan 0.000 0.499 32 D N 1.515 121.922 120.400 0.012 0.000 2.225 32 D HA 0.318 4.958 4.640 -0.000 0.000 0.249 32 D C 0.026 176.336 176.300 0.016 0.000 1.052 32 D CA -0.064 53.944 54.000 0.013 0.000 0.909 32 D CB 1.185 41.989 40.800 0.008 0.000 1.186 32 D HN 0.329 nan 8.370 nan 0.000 0.431 33 M N -0.972 118.641 119.600 0.022 0.000 2.690 33 M HA 0.561 5.041 4.480 -0.000 0.000 0.302 33 M C -0.566 175.749 176.300 0.023 0.000 1.234 33 M CA -1.098 54.216 55.300 0.023 0.000 0.853 33 M CB 1.924 34.541 32.600 0.029 0.000 1.748 33 M HN -0.080 nan 8.290 nan 0.000 0.469 34 M N 1.549 121.160 119.600 0.018 0.000 2.163 34 M HA 0.185 4.665 4.480 -0.000 0.000 0.305 34 M C 0.837 177.150 176.300 0.020 0.000 1.166 34 M CA -0.412 54.896 55.300 0.014 0.000 1.132 34 M CB 0.188 32.793 32.600 0.008 0.000 1.413 34 M HN 0.950 nan 8.290 nan 0.000 0.478 35 L N 1.553 122.784 121.223 0.013 0.000 2.291 35 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 35 L C 1.703 178.549 176.870 -0.041 0.000 1.120 35 L CA 1.350 56.203 54.840 0.022 0.000 0.799 35 L CB -0.867 41.199 42.059 0.011 0.000 0.925 35 L HN 0.679 nan 8.230 nan 0.000 0.446 36 L N -0.549 120.649 121.223 -0.042 0.000 2.056 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 36 L C 2.105 178.949 176.870 -0.043 0.000 1.078 36 L CA 1.708 56.514 54.840 -0.058 0.000 0.749 36 L CB -0.889 41.178 42.059 0.013 0.000 0.901 36 L HN 0.280 nan 8.230 nan 0.000 0.433 37 D N 0.107 120.501 120.400 -0.010 0.000 2.103 37 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 37 D C 2.136 178.415 176.300 -0.035 0.000 0.997 37 D CA 1.798 55.797 54.000 -0.002 0.000 0.833 37 D CB -0.402 40.405 40.800 0.011 0.000 0.961 37 D HN 0.472 nan 8.370 nan 0.000 0.447 38 A N 1.355 124.149 122.820 -0.044 0.000 1.852 38 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 38 A C 2.540 179.985 177.584 -0.232 0.000 1.215 38 A CA 1.801 53.762 52.037 -0.126 0.000 0.641 38 A CB -1.222 17.738 19.000 -0.066 0.000 0.838 38 A HN 0.266 nan 8.150 nan 0.000 0.450 39 L N -0.697 120.348 121.223 -0.298 0.000 2.054 39 L HA -0.310 4.030 4.340 -0.000 0.000 0.220 39 L C 2.603 179.374 176.870 -0.166 0.000 1.081 39 L CA 1.980 56.563 54.840 -0.429 0.000 0.780 39 L CB -0.687 40.863 42.059 -0.848 0.000 0.893 39 L HN 0.483 nan 8.230 nan 0.000 0.438 40 I N -1.007 119.560 120.570 -0.005 0.000 2.127 40 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 40 I C 2.782 178.938 176.117 0.064 0.000 1.075 40 I CA 1.225 62.614 61.300 0.147 0.000 1.334 40 I CB -0.464 37.604 38.000 0.114 0.000 1.040 40 I HN 0.399 nan 8.210 nan 0.000 0.405 41 Q N 0.840 120.639 119.800 -0.003 0.000 1.985 41 Q HA -0.226 4.114 4.340 -0.000 0.000 0.207 41 Q C 2.410 178.402 176.000 -0.014 0.000 0.996 41 Q CA 1.698 57.492 55.803 -0.014 0.000 0.851 41 Q CB -0.954 27.759 28.738 -0.043 0.000 0.921 41 Q HN 0.540 nan 8.270 nan 0.000 0.418 42 L N 0.869 122.049 121.223 -0.071 0.000 2.089 42 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 42 L C 2.657 179.567 176.870 0.066 0.000 1.079 42 L CA 1.335 56.156 54.840 -0.030 0.000 0.758 42 L CB -0.575 41.383 42.059 -0.170 0.000 0.891 42 L HN 0.265 nan 8.230 nan 0.000 0.433 43 K N 0.332 120.781 120.400 0.082 0.000 2.211 43 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 43 K C 1.829 178.482 176.600 0.089 0.000 1.050 43 K CA 1.189 57.560 56.287 0.140 0.000 0.945 43 K CB 0.110 32.749 32.500 0.233 0.000 0.732 43 K HN 0.469 nan 8.250 nan 0.000 0.451 44 E N 0.203 120.440 120.200 0.061 0.000 2.072 44 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 44 E C 1.919 178.540 176.600 0.035 0.000 0.985 44 E CA 0.976 57.400 56.400 0.039 0.000 0.801 44 E CB 0.029 29.744 29.700 0.026 0.000 0.750 44 E HN 0.016 nan 8.360 nan 0.000 0.452 45 K N 1.163 121.586 120.400 0.039 0.000 2.057 45 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 45 K C -0.003 176.620 176.600 0.039 0.000 1.050 45 K CA 1.129 57.434 56.287 0.029 0.000 0.935 45 K CB 0.196 32.712 32.500 0.025 0.000 0.715 45 K HN -0.051 nan 8.250 nan 0.000 0.439 46 D N -1.324 119.127 120.400 0.085 0.000 2.542 46 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 46 D C -2.325 174.037 176.300 0.104 0.000 1.222 46 D CA -2.458 51.601 54.000 0.099 0.000 0.895 46 D CB 1.853 42.759 40.800 0.177 0.000 1.207 46 D HN -0.169 nan 8.370 nan 0.000 0.558 47 P HA -0.113 nan 4.420 nan 0.000 0.215 47 P C 1.484 178.815 177.300 0.053 0.000 1.157 47 P CA 1.338 64.467 63.100 0.048 0.000 0.859 47 P CB 0.133 31.848 31.700 0.024 0.000 0.786 48 S N -0.485 115.246 115.700 0.053 0.000 2.428 48 S HA -0.193 4.277 4.470 -0.000 0.000 0.240 48 S C 0.953 175.599 174.600 0.077 0.000 1.036 48 S CA 0.590 58.820 58.200 0.050 0.000 1.009 48 S CB -1.674 61.553 63.200 0.046 0.000 0.803 48 S HN 0.027 nan 8.310 nan 0.000 0.486 49 L N 3.660 124.958 121.223 0.124 0.000 2.530 49 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 49 L C 0.111 177.094 176.870 0.187 0.000 1.141 49 L CA 0.117 55.058 54.840 0.167 0.000 0.905 49 L CB 0.074 42.241 42.059 0.179 0.000 1.202 49 L HN 0.444 nan 8.230 nan 0.000 0.473 50 S N 4.697 120.495 115.700 0.164 0.000 2.578 50 S HA 0.944 5.414 4.470 -0.000 0.000 0.301 50 S C -0.610 174.115 174.600 0.209 0.000 1.091 50 S CA -0.639 57.591 58.200 0.050 0.000 1.032 50 S CB 1.738 64.934 63.200 -0.007 0.000 1.064 50 S HN 0.608 nan 8.310 nan 0.000 0.508 51 F N -2.071 117.880 119.950 0.003 0.000 2.842 51 F HA 0.628 5.155 4.527 0.000 0.000 0.319 51 F C -1.146 174.653 175.800 -0.001 0.000 1.159 51 F CA -1.410 56.590 58.000 -0.001 0.000 0.902 51 F CB 0.907 39.898 39.000 -0.014 0.000 1.311 51 F HN 0.587 nan 8.300 nan 0.000 0.453 52 R N 1.145 121.732 120.500 0.146 0.000 2.486 52 R HA 0.883 5.223 4.340 -0.000 0.000 0.286 52 R C -1.084 175.295 176.300 0.131 0.000 0.999 52 R CA -1.092 55.037 56.100 0.048 0.000 0.993 52 R CB 1.985 32.313 30.300 0.047 0.000 1.084 52 R HN 0.890 nan 8.270 nan 0.000 0.487 53 R N -0.773 119.759 120.500 0.052 0.000 2.687 53 R HA 0.468 4.808 4.340 -0.000 0.000 0.265 53 R C -0.972 175.348 176.300 0.033 0.000 1.048 53 R CA -0.778 55.372 56.100 0.082 0.000 0.884 53 R CB 1.122 31.520 30.300 0.163 0.000 1.258 53 R HN 0.620 nan 8.270 nan 0.000 0.469 54 S N -0.192 115.530 115.700 0.036 0.000 5.515 54 S HA 0.025 4.495 4.470 -0.000 0.000 0.145 54 S C 1.179 175.792 174.600 0.021 0.000 1.350 54 S CA 0.222 58.434 58.200 0.021 0.000 1.034 54 S CB -0.715 62.494 63.200 0.014 0.000 2.011 54 S HN 1.234 nan 8.310 nan 0.000 0.655 55 C N 4.593 123.904 119.300 0.018 0.000 2.397 55 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 55 C C 2.151 177.152 174.990 0.017 0.000 1.206 55 C CA 2.156 61.183 59.018 0.015 0.000 1.818 55 C CB -1.978 25.769 27.740 0.013 0.000 2.087 55 C HN 1.051 nan 8.230 nan 0.000 0.488 56 R N 1.424 121.938 120.500 0.023 0.000 3.953 56 R HA -0.283 4.057 4.340 -0.000 0.000 0.448 56 R C 0.754 177.064 176.300 0.017 0.000 1.016 56 R CA 2.236 58.352 56.100 0.025 0.000 1.398 56 R CB -2.137 28.178 30.300 0.026 0.000 2.021 56 R HN 0.947 nan 8.270 nan 0.000 0.538 57 E N -0.511 119.696 120.200 0.012 0.000 2.569 57 E HA 0.284 4.634 4.350 -0.000 0.000 0.205 57 E C 0.656 177.257 176.600 0.002 0.000 1.006 57 E CA 0.144 56.548 56.400 0.007 0.000 0.985 57 E CB 0.758 30.461 29.700 0.006 0.000 1.060 57 E HN 0.485 nan 8.360 nan 0.000 0.460 58 G N 0.766 109.567 108.800 0.001 0.000 2.225 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 58 G C 0.455 175.350 174.900 -0.010 0.000 1.060 58 G CA 0.357 45.454 45.100 -0.006 0.000 0.833 58 G HN 0.325 nan 8.290 nan 0.000 0.498 59 V N -1.477 118.435 119.914 -0.004 0.000 3.392 59 V HA 0.075 4.195 4.120 -0.000 0.000 0.294 59 V C 2.012 178.106 176.094 0.000 0.000 1.561 59 V CA 0.852 63.149 62.300 -0.006 0.000 1.056 59 V CB -0.085 31.736 31.823 -0.002 0.000 0.882 59 V HN 1.141 nan 8.190 nan 0.000 0.440 60 C N -1.207 118.096 119.300 0.005 0.000 2.689 60 C HA 0.652 5.112 4.460 -0.000 0.000 0.336 60 C C 2.074 177.071 174.990 0.012 0.000 1.304 60 C CA 0.663 59.688 59.018 0.010 0.000 1.860 60 C CB 0.445 28.193 27.740 0.014 0.000 2.405 60 C HN 0.988 nan 8.230 nan 0.000 0.557 61 G N 1.094 109.898 108.800 0.006 0.000 2.175 61 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 61 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 61 G C 0.990 175.892 174.900 0.003 0.000 0.982 61 G CA 0.764 45.864 45.100 -0.001 0.000 0.641 61 G HN 0.574 nan 8.290 nan 0.000 0.527 62 S N 1.129 116.840 115.700 0.019 0.000 2.356 62 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 62 S C 1.394 176.014 174.600 0.034 0.000 1.032 62 S CA 1.514 59.732 58.200 0.031 0.000 1.005 62 S CB -0.229 62.993 63.200 0.038 0.000 0.867 62 S HN 0.829 nan 8.310 nan 0.000 0.449 63 D N 1.669 122.091 120.400 0.037 0.000 3.085 63 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 63 D C 0.299 176.599 176.300 -0.000 0.000 1.232 63 D CA -0.148 53.877 54.000 0.043 0.000 0.913 63 D CB -0.350 40.486 40.800 0.059 0.000 1.108 63 D HN 0.215 nan 8.370 nan 0.000 0.468 64 G N 0.898 109.682 108.800 -0.026 0.000 2.349 64 G HA2 0.470 4.430 3.960 -0.000 0.000 0.281 64 G HA3 0.470 4.430 3.960 -0.000 0.000 0.281 64 G C -0.412 174.453 174.900 -0.057 0.000 1.182 64 G CA -0.315 44.750 45.100 -0.059 0.000 0.899 64 G HN 0.326 nan 8.290 nan 0.000 0.455 65 L N 1.619 122.808 121.223 -0.056 0.000 2.415 65 L HA 0.411 4.751 4.340 -0.000 0.000 0.256 65 L C -0.242 176.592 176.870 -0.060 0.000 1.010 65 L CA -1.158 53.646 54.840 -0.061 0.000 0.826 65 L CB 2.515 44.541 42.059 -0.055 0.000 1.405 65 L HN 0.443 nan 8.230 nan 0.000 0.410 66 N N 2.464 121.123 118.700 -0.067 0.000 2.437 66 N HA 0.381 5.121 4.740 -0.000 0.000 0.243 66 N C -1.422 174.061 175.510 -0.045 0.000 1.041 66 N CA -0.313 52.704 53.050 -0.055 0.000 0.940 66 N CB 0.742 39.189 38.487 -0.065 0.000 1.133 66 N HN 0.546 nan 8.380 nan 0.000 0.506 67 M N 3.081 122.658 119.600 -0.038 0.000 2.061 67 M HA 0.212 4.692 4.480 -0.000 0.000 0.346 67 M C 0.098 176.378 176.300 -0.034 0.000 1.112 67 M CA -0.505 54.772 55.300 -0.037 0.000 1.021 67 M CB 0.522 33.099 32.600 -0.039 0.000 1.530 67 M HN 0.368 nan 8.290 nan 0.000 0.437 68 N N 2.809 121.489 118.700 -0.033 0.000 2.727 68 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 68 N C 0.765 176.264 175.510 -0.018 0.000 1.040 68 N CA 1.411 54.444 53.050 -0.030 0.000 0.712 68 N CB -1.176 37.286 38.487 -0.041 0.000 0.912 68 N HN 1.219 nan 8.380 nan 0.000 0.545 69 G N -1.145 107.648 108.800 -0.013 0.000 2.184 69 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.264 69 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.264 69 G C 0.017 174.919 174.900 0.004 0.000 0.975 69 G CA 1.061 46.160 45.100 -0.001 0.000 0.642 69 G HN 0.762 nan 8.290 nan 0.000 0.536 70 K N 0.470 120.866 120.400 -0.007 0.000 2.443 70 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 70 K C -0.298 176.292 176.600 -0.017 0.000 0.933 70 K CA -0.949 55.334 56.287 -0.005 0.000 0.792 70 K CB 0.734 33.229 32.500 -0.009 0.000 1.185 70 K HN 0.073 nan 8.250 nan 0.000 0.425 71 N N 1.828 120.518 118.700 -0.016 0.000 2.520 71 N HA 0.312 5.052 4.740 -0.000 0.000 0.273 71 N C -0.327 175.160 175.510 -0.038 0.000 1.155 71 N CA 0.274 53.305 53.050 -0.031 0.000 0.967 71 N CB 1.620 40.088 38.487 -0.032 0.000 1.092 71 N HN 0.826 nan 8.380 nan 0.000 0.457 72 G N 0.563 109.337 108.800 -0.044 0.000 2.548 72 G HA2 0.382 4.342 3.960 -0.000 0.000 0.301 72 G HA3 0.382 4.342 3.960 -0.000 0.000 0.301 72 G C -1.421 173.454 174.900 -0.041 0.000 1.349 72 G CA -0.724 44.351 45.100 -0.041 0.000 0.792 72 G HN 0.354 nan 8.290 nan 0.000 0.481 73 L N 1.536 122.738 121.223 -0.034 0.000 2.257 73 L HA 0.436 4.776 4.340 -0.000 0.000 0.290 73 L C 1.743 178.600 176.870 -0.021 0.000 1.044 73 L CA -0.515 54.310 54.840 -0.026 0.000 0.810 73 L CB 1.593 43.639 42.059 -0.022 0.000 1.193 73 L HN 0.791 nan 8.230 nan 0.000 0.425 74 A N 2.401 125.208 122.820 -0.022 0.000 2.076 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 74 A C 2.134 179.710 177.584 -0.014 0.000 1.160 74 A CA 1.774 53.794 52.037 -0.029 0.000 0.653 74 A CB -0.761 18.206 19.000 -0.056 0.000 0.801 74 A HN 0.991 nan 8.150 nan 0.000 0.455 75 C N -1.415 117.884 119.300 -0.001 0.000 2.472 75 C HA 0.392 4.852 4.460 -0.000 0.000 0.278 75 C C 1.511 176.502 174.990 0.002 0.000 1.447 75 C CA 0.423 59.445 59.018 0.008 0.000 1.773 75 C CB -1.509 26.241 27.740 0.016 0.000 1.793 75 C HN 0.784 nan 8.230 nan 0.000 0.544 76 I N -2.300 118.268 120.570 -0.005 0.000 3.820 76 I HA 0.305 4.475 4.170 -0.000 0.000 0.323 76 I C -0.581 175.530 176.117 -0.010 0.000 1.482 76 I CA -0.062 61.234 61.300 -0.006 0.000 1.048 76 I CB -0.264 37.731 38.000 -0.008 0.000 1.436 76 I HN -0.054 nan 8.210 nan 0.000 0.575 77 T N 3.831 118.378 114.554 -0.011 0.000 2.832 77 T HA 0.423 4.773 4.350 -0.000 0.000 0.313 77 T C -2.500 172.194 174.700 -0.010 0.000 1.035 77 T CA -1.129 60.962 62.100 -0.015 0.000 0.950 77 T CB 0.873 69.729 68.868 -0.020 0.000 0.984 77 T HN 0.056 nan 8.240 nan 0.000 0.486 78 P HA 0.142 nan 4.420 nan 0.000 0.267 78 P C 0.915 178.210 177.300 -0.009 0.000 1.200 78 P CA -0.467 62.630 63.100 -0.004 0.000 0.772 78 P CB 0.501 32.198 31.700 -0.006 0.000 0.855 79 I N 0.738 121.309 120.570 0.001 0.000 2.916 79 I HA -0.126 4.044 4.170 -0.000 0.000 0.267 79 I C 1.657 177.757 176.117 -0.028 0.000 1.263 79 I CA 1.377 62.671 61.300 -0.009 0.000 1.471 79 I CB -1.468 36.547 38.000 0.025 0.000 1.089 79 I HN 0.276 nan 8.210 nan 0.000 0.468 80 S N 1.698 117.387 115.700 -0.018 0.000 2.345 80 S HA -0.075 4.395 4.470 -0.000 0.000 0.220 80 S C 2.249 176.831 174.600 -0.030 0.000 1.031 80 S CA 1.241 59.428 58.200 -0.021 0.000 0.996 80 S CB -0.306 62.886 63.200 -0.013 0.000 0.882 80 S HN 0.538 nan 8.310 nan 0.000 0.445 81 A N 0.344 123.148 122.820 -0.028 0.000 2.178 81 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 81 A C 1.419 178.977 177.584 -0.043 0.000 1.157 81 A CA 1.064 53.083 52.037 -0.030 0.000 0.689 81 A CB -0.319 18.666 19.000 -0.025 0.000 0.787 81 A HN 0.393 nan 8.150 nan 0.000 0.465 82 L N -0.999 120.189 121.223 -0.058 0.000 2.906 82 L HA 0.320 4.660 4.340 -0.000 0.000 0.255 82 L C -0.013 176.787 176.870 -0.116 0.000 1.166 82 L CA 0.022 54.811 54.840 -0.086 0.000 0.977 82 L CB -0.011 41.987 42.059 -0.103 0.000 1.313 82 L HN 0.167 nan 8.230 nan 0.000 0.549 83 N N 1.337 119.981 118.700 -0.093 0.000 2.408 83 N HA 0.378 5.118 4.740 -0.000 0.000 0.280 83 N C -1.090 174.378 175.510 -0.070 0.000 1.002 83 N CA -0.074 52.915 53.050 -0.101 0.000 0.907 83 N CB 1.138 39.574 38.487 -0.086 0.000 1.161 83 N HN 0.084 nan 8.380 nan 0.000 0.488 84 Q N 3.785 123.541 119.800 -0.073 0.000 2.337 84 Q HA 0.417 4.757 4.340 -0.000 0.000 0.260 84 Q C -2.619 173.354 176.000 -0.044 0.000 0.982 84 Q CA -1.872 53.901 55.803 -0.049 0.000 0.734 84 Q CB 1.534 30.245 28.738 -0.045 0.000 1.272 84 Q HN 0.361 nan 8.270 nan 0.000 0.461 85 P HA -0.070 nan 4.420 nan 0.000 0.259 85 P C 0.546 177.835 177.300 -0.020 0.000 1.163 85 P CA 1.944 65.030 63.100 -0.023 0.000 0.760 85 P CB 0.509 32.200 31.700 -0.016 0.000 0.762 86 G N 2.617 111.407 108.800 -0.017 0.000 2.336 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.233 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.233 86 G C 0.107 174.998 174.900 -0.015 0.000 1.053 86 G CA -0.168 44.925 45.100 -0.012 0.000 0.625 86 G HN 0.546 nan 8.290 nan 0.000 0.511 87 K N 0.996 121.380 120.400 -0.026 0.000 2.098 87 K HA 0.565 4.885 4.320 -0.000 0.000 0.258 87 K C 0.165 176.735 176.600 -0.051 0.000 0.973 87 K CA -0.640 55.628 56.287 -0.032 0.000 0.898 87 K CB 1.388 33.868 32.500 -0.034 0.000 1.057 87 K HN 0.196 nan 8.250 nan 0.000 0.447 88 K N 1.329 121.702 120.400 -0.045 0.000 2.090 88 K HA 0.340 4.660 4.320 -0.000 0.000 0.250 88 K C -0.037 176.492 176.600 -0.118 0.000 1.004 88 K CA -0.477 55.771 56.287 -0.065 0.000 0.919 88 K CB 0.782 33.276 32.500 -0.010 0.000 1.045 88 K HN 0.384 nan 8.250 nan 0.000 0.471 89 I N 2.789 123.231 120.570 -0.213 0.000 2.287 89 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 89 I C -0.561 175.487 176.117 -0.115 0.000 1.069 89 I CA -0.716 60.426 61.300 -0.264 0.000 1.237 89 I CB 0.929 38.555 38.000 -0.624 0.000 1.418 89 I HN 0.190 nan 8.210 nan 0.000 0.481 90 V N 8.047 127.926 119.914 -0.059 0.000 2.408 90 V HA 0.297 4.417 4.120 -0.000 0.000 0.267 90 V C 0.303 176.394 176.094 -0.004 0.000 1.047 90 V CA -0.133 62.164 62.300 -0.005 0.000 0.937 90 V CB 0.740 32.567 31.823 0.005 0.000 0.999 90 V HN 0.470 nan 8.190 nan 0.000 0.472 91 I N 6.464 127.047 120.570 0.022 0.000 2.406 91 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 91 I C 0.190 176.322 176.117 0.025 0.000 0.999 91 I CA -0.440 60.865 61.300 0.007 0.000 1.124 91 I CB 1.430 39.434 38.000 0.006 0.000 1.289 91 I HN 0.613 nan 8.210 nan 0.000 0.441 92 R N 5.513 125.999 120.500 -0.023 0.000 2.855 92 R HA 0.590 4.930 4.340 -0.000 0.000 0.266 92 R C -2.809 173.384 176.300 -0.179 0.000 1.034 92 R CA -1.967 54.080 56.100 -0.087 0.000 0.944 92 R CB 1.433 31.668 30.300 -0.108 0.000 1.219 92 R HN 0.208 nan 8.270 nan 0.000 0.474 93 P HA 0.108 nan 4.420 nan 0.000 0.274 93 P C -0.383 176.784 177.300 -0.222 0.000 1.256 93 P CA -0.441 62.496 63.100 -0.272 0.000 0.795 93 P CB 0.451 31.919 31.700 -0.386 0.000 1.038 94 L N 2.128 123.256 121.223 -0.158 0.000 2.490 94 L HA 0.128 4.468 4.340 -0.000 0.000 0.274 94 L C -1.875 174.911 176.870 -0.140 0.000 1.201 94 L CA -1.449 53.316 54.840 -0.125 0.000 0.869 94 L CB -0.455 41.534 42.059 -0.117 0.000 1.123 94 L HN 0.254 nan 8.230 nan 0.000 0.484 95 P HA 0.080 nan 4.420 nan 0.000 0.270 95 P C 0.793 177.981 177.300 -0.187 0.000 1.223 95 P CA 0.591 63.566 63.100 -0.209 0.000 0.785 95 P CB 0.852 32.420 31.700 -0.219 0.000 0.923 96 G N 0.490 109.070 108.800 -0.366 0.000 3.078 96 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.227 96 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.227 96 G C 0.057 174.900 174.900 -0.095 0.000 1.306 96 G CA 0.149 45.095 45.100 -0.256 0.000 0.841 96 G HN 0.506 nan 8.290 nan 0.000 0.530 97 L N 2.680 123.881 121.223 -0.036 0.000 2.461 97 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 97 L C -1.581 175.256 176.870 -0.055 0.000 1.197 97 L CA -1.660 53.167 54.840 -0.021 0.000 0.836 97 L CB 0.217 42.268 42.059 -0.014 0.000 1.105 97 L HN 0.115 nan 8.230 nan 0.000 0.477 98 P HA 0.057 nan 4.420 nan 0.000 0.269 98 P C -0.906 176.386 177.300 -0.014 0.000 1.209 98 P CA -0.253 62.831 63.100 -0.027 0.000 0.776 98 P CB 0.638 32.339 31.700 0.001 0.000 0.876 99 V N 4.316 124.225 119.914 -0.008 0.000 2.370 99 V HA 0.171 4.291 4.120 -0.000 0.000 0.279 99 V C 1.511 177.704 176.094 0.166 0.000 1.029 99 V CA -0.010 62.323 62.300 0.056 0.000 0.870 99 V CB 0.867 32.728 31.823 0.063 0.000 0.984 99 V HN 0.529 nan 8.190 nan 0.000 0.451 100 I N 3.220 123.881 120.570 0.152 0.000 2.400 100 I HA 0.153 4.323 4.170 -0.000 0.000 0.248 100 I C 1.156 177.389 176.117 0.194 0.000 1.109 100 I CA 0.897 62.292 61.300 0.159 0.000 1.425 100 I CB 0.140 38.199 38.000 0.098 0.000 1.094 100 I HN 0.535 nan 8.210 nan 0.000 0.425 101 R N 0.563 121.185 120.500 0.204 0.000 2.907 101 R HA 0.056 4.396 4.340 -0.000 0.000 0.246 101 R C -1.159 175.261 176.300 0.200 0.000 1.082 101 R CA -0.364 55.843 56.100 0.178 0.000 1.003 101 R CB 0.969 31.308 30.300 0.066 0.000 1.261 101 R HN 0.041 nan 8.270 nan 0.000 0.474 102 D N 1.382 121.929 120.400 0.245 0.000 3.899 102 D HA -0.302 4.338 4.640 -0.000 0.000 0.146 102 D C 0.855 177.322 176.300 0.278 0.000 0.820 102 D CA 2.103 56.260 54.000 0.261 0.000 1.056 102 D CB -0.456 40.454 40.800 0.184 0.000 0.474 102 D HN 0.581 nan 8.370 nan 0.000 0.457 103 L N 0.607 121.945 121.223 0.192 0.000 2.685 103 L HA 0.265 4.605 4.340 -0.000 0.000 0.233 103 L C 0.193 177.111 176.870 0.080 0.000 1.173 103 L CA -0.217 54.688 54.840 0.110 0.000 0.961 103 L CB 0.455 42.569 42.059 0.092 0.000 1.217 103 L HN -0.045 nan 8.230 nan 0.000 0.478 104 V N 1.747 121.720 119.914 0.099 0.000 2.350 104 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 104 V C 0.308 176.432 176.094 0.051 0.000 1.028 104 V CA -0.679 61.663 62.300 0.070 0.000 0.860 104 V CB 1.764 33.631 31.823 0.073 0.000 0.990 104 V HN 0.109 nan 8.190 nan 0.000 0.453 105 V N 1.564 121.486 119.914 0.013 0.000 2.713 105 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 105 V C 0.024 176.124 176.094 0.010 0.000 1.052 105 V CA -0.832 61.466 62.300 -0.003 0.000 0.967 105 V CB 1.915 33.707 31.823 -0.052 0.000 1.019 105 V HN 0.720 nan 8.190 nan 0.000 0.459 106 D N 3.596 124.007 120.400 0.019 0.000 2.338 106 D HA 0.194 4.833 4.640 -0.000 0.000 0.255 106 D C 0.729 177.030 176.300 0.002 0.000 1.237 106 D CA -0.150 53.871 54.000 0.036 0.000 0.883 106 D CB 1.297 42.125 40.800 0.046 0.000 1.087 106 D HN 0.597 nan 8.370 nan 0.000 0.485 107 M N 2.902 122.492 119.600 -0.015 0.000 2.618 107 M HA 0.070 4.550 4.480 -0.000 0.000 0.240 107 M C 1.850 178.020 176.300 -0.218 0.000 1.123 107 M CA -0.058 55.123 55.300 -0.198 0.000 1.060 107 M CB -0.260 32.118 32.600 -0.370 0.000 1.535 107 M HN 0.479 nan 8.290 nan 0.000 0.507 108 G N 1.211 110.024 108.800 0.021 0.000 2.719 108 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 108 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 108 G C 1.294 176.250 174.900 0.092 0.000 1.234 108 G CA 0.937 46.103 45.100 0.110 0.000 0.788 108 G HN 0.483 nan 8.290 nan 0.000 0.619 109 Q N -0.832 119.017 119.800 0.081 0.000 2.308 109 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 109 Q C 2.185 178.301 176.000 0.194 0.000 0.985 109 Q CA 1.155 57.020 55.803 0.103 0.000 0.881 109 Q CB -0.218 28.552 28.738 0.053 0.000 0.917 109 Q HN 0.577 nan 8.270 nan 0.000 0.443 110 F N -0.342 119.592 119.950 -0.026 0.000 2.098 110 F HA -0.211 4.316 4.527 -0.000 0.000 0.294 110 F C 1.541 177.318 175.800 -0.039 0.000 1.107 110 F CA 1.223 59.186 58.000 -0.062 0.000 1.234 110 F CB -0.269 38.540 39.000 -0.319 0.000 1.002 110 F HN -0.004 nan 8.300 nan 0.000 0.472 111 Y N 0.698 121.094 120.300 0.161 0.000 2.224 111 Y HA -0.098 4.452 4.550 -0.000 0.000 0.289 111 Y C 2.636 178.586 175.900 0.084 0.000 1.146 111 Y CA 0.601 58.749 58.100 0.081 0.000 1.182 111 Y CB -1.779 36.775 38.460 0.157 0.000 0.983 111 Y HN 0.177 nan 8.280 nan 0.000 0.524 112 A N 0.363 123.304 122.820 0.201 0.000 1.849 112 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 112 A C 2.227 179.851 177.584 0.066 0.000 1.202 112 A CA 2.070 54.181 52.037 0.123 0.000 0.629 112 A CB -0.824 18.232 19.000 0.094 0.000 0.834 112 A HN 0.357 nan 8.150 nan 0.000 0.447 113 Q N -1.628 118.197 119.800 0.042 0.000 2.152 113 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 113 Q C 1.889 177.873 176.000 -0.026 0.000 0.985 113 Q CA 1.948 57.751 55.803 -0.000 0.000 0.863 113 Q CB -0.804 27.945 28.738 0.018 0.000 0.904 113 Q HN 0.846 nan 8.270 nan 0.000 0.422 114 Y N 1.925 122.111 120.300 -0.190 0.000 2.097 114 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 114 Y C 1.989 177.829 175.900 -0.099 0.000 1.152 114 Y CA 1.943 59.934 58.100 -0.181 0.000 1.136 114 Y CB -0.225 38.124 38.460 -0.185 0.000 0.975 114 Y HN 0.190 nan 8.280 nan 0.000 0.498 115 E N -0.046 120.081 120.200 -0.122 0.000 2.077 115 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 115 E C 2.142 178.644 176.600 -0.163 0.000 0.989 115 E CA 1.458 57.755 56.400 -0.171 0.000 0.800 115 E CB -0.133 29.556 29.700 -0.017 0.000 0.746 115 E HN 0.473 nan 8.360 nan 0.000 0.452 116 K N 0.541 120.881 120.400 -0.100 0.000 2.113 116 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 116 K C 2.090 178.608 176.600 -0.137 0.000 1.047 116 K CA 1.562 57.797 56.287 -0.086 0.000 0.928 116 K CB -0.437 32.035 32.500 -0.046 0.000 0.716 116 K HN 0.280 nan 8.250 nan 0.000 0.446 117 I N -1.170 119.287 120.570 -0.188 0.000 3.646 117 I HA 0.039 4.209 4.170 -0.000 0.000 0.301 117 I C -0.757 175.135 176.117 -0.375 0.000 1.276 117 I CA 0.008 61.179 61.300 -0.215 0.000 1.254 117 I CB -0.187 37.721 38.000 -0.154 0.000 1.020 117 I HN -0.067 nan 8.210 nan 0.000 0.473 118 K N -0.688 119.413 120.400 -0.498 0.000 3.898 118 K HA -0.129 4.191 4.320 -0.000 0.000 0.282 118 K C -1.966 173.835 176.600 -1.332 0.000 1.014 118 K CA 0.340 56.072 56.287 -0.925 0.000 0.848 118 K CB -1.855 30.180 32.500 -0.775 0.000 1.469 118 K HN 0.289 nan 8.250 nan 0.000 0.446 119 P HA -0.052 nan 4.420 nan 0.000 0.301 119 P C -0.826 175.949 177.300 -0.874 0.000 1.560 119 P CA 0.672 63.221 63.100 -0.919 0.000 0.784 119 P CB -0.445 30.687 31.700 -0.947 0.000 1.715 120 Y N -4.219 115.416 120.300 -1.109 0.000 2.597 120 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 120 Y C -0.470 175.074 175.900 -0.593 0.000 1.097 120 Y CA -2.525 55.173 58.100 -0.670 0.000 1.037 120 Y CB 0.270 38.572 38.460 -0.262 0.000 1.305 120 Y HN -0.344 nan 8.280 nan 0.000 0.463 121 L N 2.770 124.125 121.223 0.220 0.000 2.490 121 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 121 L C -0.969 175.982 176.870 0.135 0.000 1.201 121 L CA 0.410 55.403 54.840 0.254 0.000 0.869 121 L CB 0.170 42.378 42.059 0.248 0.000 1.123 121 L HN 0.669 nan 8.230 nan 0.000 0.484 122 L N 5.221 126.491 121.223 0.079 0.000 2.377 122 L HA 0.428 4.768 4.340 -0.000 0.000 0.270 122 L C -0.830 176.059 176.870 0.033 0.000 0.991 122 L CA -0.451 54.420 54.840 0.052 0.000 0.851 122 L CB 1.356 43.421 42.059 0.010 0.000 1.218 122 L HN 0.627 nan 8.230 nan 0.000 0.420 123 N N 1.186 119.908 118.700 0.036 0.000 2.491 123 N HA 0.148 4.888 4.740 -0.000 0.000 0.274 123 N C 0.816 176.347 175.510 0.035 0.000 1.023 123 N CA -0.623 52.442 53.050 0.024 0.000 0.902 123 N CB 0.998 39.502 38.487 0.028 0.000 1.267 123 N HN 0.525 nan 8.380 nan 0.000 0.503 124 N N 3.351 122.066 118.700 0.026 0.000 2.586 124 N HA -0.054 4.686 4.740 -0.000 0.000 0.191 124 N C 1.296 176.825 175.510 0.032 0.000 1.085 124 N CA 1.326 54.391 53.050 0.025 0.000 0.921 124 N CB -0.227 38.271 38.487 0.018 0.000 0.954 124 N HN 0.741 nan 8.380 nan 0.000 0.448 125 G N -1.170 107.659 108.800 0.047 0.000 2.205 125 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.261 125 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.261 125 G C -0.156 174.771 174.900 0.045 0.000 0.980 125 G CA 0.341 45.473 45.100 0.053 0.000 0.632 125 G HN 0.738 nan 8.290 nan 0.000 0.533 126 Q N 0.854 120.675 119.800 0.037 0.000 2.289 126 Q HA 0.365 4.705 4.340 -0.000 0.000 0.273 126 Q C 0.238 176.261 176.000 0.037 0.000 1.029 126 Q CA 0.258 56.079 55.803 0.029 0.000 0.896 126 Q CB -0.007 28.744 28.738 0.022 0.000 1.182 126 Q HN 0.430 nan 8.270 nan 0.000 0.385 127 N N 2.860 121.578 118.700 0.031 0.000 2.825 127 N HA -0.087 4.653 4.740 -0.000 0.000 0.253 127 N C -2.670 172.863 175.510 0.040 0.000 1.097 127 N CA 0.112 53.181 53.050 0.032 0.000 0.673 127 N CB -1.165 37.343 38.487 0.035 0.000 0.923 127 N HN 0.542 nan 8.380 nan 0.000 0.561 128 P HA 0.269 nan 4.420 nan 0.000 0.268 128 P C -1.951 175.330 177.300 -0.032 0.000 1.204 128 P CA -0.345 62.754 63.100 -0.002 0.000 0.768 128 P CB 0.395 32.088 31.700 -0.012 0.000 0.842 129 P HA 0.185 nan 4.420 nan 0.000 0.276 129 P C 0.489 177.733 177.300 -0.093 0.000 1.244 129 P CA -0.349 62.690 63.100 -0.101 0.000 0.801 129 P CB 0.710 32.287 31.700 -0.206 0.000 1.006 130 A N 2.200 124.982 122.820 -0.064 0.000 1.858 130 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 130 A C 1.603 179.149 177.584 -0.064 0.000 1.190 130 A CA 1.524 53.530 52.037 -0.051 0.000 0.617 130 A CB -0.409 18.570 19.000 -0.035 0.000 0.827 130 A HN 0.551 nan 8.150 nan 0.000 0.443 131 R N -0.938 119.518 120.500 -0.073 0.000 1.895 131 R HA 0.238 4.578 4.340 -0.000 0.000 0.129 131 R C 0.172 176.402 176.300 -0.117 0.000 2.021 131 R CA -0.041 56.014 56.100 -0.075 0.000 1.709 131 R CB -0.419 29.852 30.300 -0.048 0.000 1.397 131 R HN 0.590 nan 8.270 nan 0.000 0.484 132 E N 2.149 122.294 120.200 -0.092 0.000 2.312 132 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 132 E C -0.741 175.788 176.600 -0.118 0.000 1.122 132 E CA -0.358 55.983 56.400 -0.099 0.000 0.922 132 E CB 0.662 30.345 29.700 -0.030 0.000 1.109 132 E HN 0.268 nan 8.360 nan 0.000 0.442 133 H N -0.508 118.555 119.070 -0.013 0.000 2.607 133 H HA 0.168 4.724 4.556 -0.000 0.000 0.367 133 H C -0.429 174.888 175.328 -0.018 0.000 1.181 133 H CA -0.582 55.458 56.048 -0.013 0.000 1.402 133 H CB 0.802 30.556 29.762 -0.013 0.000 1.474 133 H HN 0.269 nan 8.280 nan 0.000 0.596 134 L N 2.483 123.788 121.223 0.137 0.000 2.342 134 L HA 0.154 4.494 4.340 -0.000 0.000 0.285 134 L C -0.624 176.267 176.870 0.036 0.000 1.095 134 L CA 0.093 54.968 54.840 0.059 0.000 0.843 134 L CB 0.138 42.223 42.059 0.043 0.000 1.201 134 L HN 0.601 nan 8.230 nan 0.000 0.445 135 Q N 5.103 124.912 119.800 0.016 0.000 2.533 135 Q HA 0.394 4.734 4.340 -0.000 0.000 0.251 135 Q C -1.222 174.767 176.000 -0.017 0.000 0.966 135 Q CA -0.422 55.375 55.803 -0.011 0.000 0.714 135 Q CB 0.895 29.619 28.738 -0.023 0.000 1.284 135 Q HN 0.592 nan 8.270 nan 0.000 0.478 136 M N 4.217 123.807 119.600 -0.017 0.000 2.245 136 M HA 0.161 4.641 4.480 -0.000 0.000 0.344 136 M C -1.602 174.685 176.300 -0.022 0.000 1.170 136 M CA -1.962 53.329 55.300 -0.016 0.000 1.135 136 M CB 0.156 32.748 32.600 -0.013 0.000 1.574 136 M HN 0.406 nan 8.290 nan 0.000 0.452 137 P HA -0.218 nan 4.420 nan 0.000 0.218 137 P C 1.181 178.470 177.300 -0.018 0.000 1.152 137 P CA 1.451 64.540 63.100 -0.019 0.000 0.857 137 P CB 0.091 31.784 31.700 -0.011 0.000 0.787 138 E N -0.619 119.572 120.200 -0.015 0.000 2.150 138 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 138 E C 1.887 178.474 176.600 -0.022 0.000 0.985 138 E CA 0.947 57.339 56.400 -0.014 0.000 0.814 138 E CB -0.128 29.565 29.700 -0.011 0.000 0.752 138 E HN 0.337 nan 8.360 nan 0.000 0.466 139 Q N -0.418 119.364 119.800 -0.030 0.000 2.163 139 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 139 Q C 2.233 178.198 176.000 -0.059 0.000 0.954 139 Q CA 0.422 56.199 55.803 -0.044 0.000 0.851 139 Q CB 0.039 28.750 28.738 -0.045 0.000 0.928 139 Q HN -0.004 nan 8.270 nan 0.000 0.459 140 R N 1.475 121.941 120.500 -0.057 0.000 2.193 140 R HA -0.073 4.267 4.340 -0.000 0.000 0.213 140 R C 1.327 177.591 176.300 -0.059 0.000 1.055 140 R CA 0.993 57.047 56.100 -0.077 0.000 0.995 140 R CB 0.111 30.364 30.300 -0.078 0.000 0.893 140 R HN 0.368 nan 8.270 nan 0.000 0.459 141 E N 0.328 120.510 120.200 -0.030 0.000 2.110 141 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 141 E C 1.674 178.280 176.600 0.009 0.000 0.988 141 E CA 1.096 57.495 56.400 -0.002 0.000 0.804 141 E CB 0.058 29.761 29.700 0.005 0.000 0.745 141 E HN 0.287 nan 8.360 nan 0.000 0.458 142 K N 0.221 120.614 120.400 -0.012 0.000 2.362 142 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 142 K C 1.468 178.060 176.600 -0.014 0.000 1.045 142 K CA 0.673 56.953 56.287 -0.011 0.000 0.936 142 K CB 0.006 32.474 32.500 -0.054 0.000 0.747 142 K HN 0.062 nan 8.250 nan 0.000 0.467 143 L N 0.867 122.077 121.223 -0.021 0.000 2.509 143 L HA 0.029 4.369 4.340 -0.000 0.000 0.222 143 L C 0.322 177.305 176.870 0.188 0.000 1.123 143 L CA 0.814 55.658 54.840 0.008 0.000 0.856 143 L CB -0.309 41.688 42.059 -0.103 0.000 0.985 143 L HN 0.012 nan 8.230 nan 0.000 0.456 144 D N 0.444 120.947 120.400 0.172 0.000 2.423 144 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 144 D C 1.383 177.756 176.300 0.121 0.000 1.142 144 D CA 1.218 55.345 54.000 0.211 0.000 0.884 144 D CB 0.788 41.669 40.800 0.135 0.000 1.199 144 D HN 0.244 nan 8.370 nan 0.000 0.438 145 G N 1.213 110.033 108.800 0.034 0.000 2.168 145 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 145 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 145 G C 0.796 175.705 174.900 0.014 0.000 0.977 145 G CA 0.526 45.623 45.100 -0.006 0.000 0.659 145 G HN 0.503 nan 8.290 nan 0.000 0.533 146 L N -1.576 119.682 121.223 0.057 0.000 2.993 146 L HA 0.282 4.622 4.340 -0.000 0.000 0.264 146 L C 1.780 178.706 176.870 0.093 0.000 1.154 146 L CA 0.611 55.501 54.840 0.084 0.000 0.972 146 L CB 0.092 42.217 42.059 0.110 0.000 1.373 146 L HN 0.403 nan 8.230 nan 0.000 0.564 147 Y N -1.552 118.733 120.300 -0.025 0.000 2.481 147 Y HA 0.359 4.909 4.550 -0.000 0.000 0.247 147 Y C 1.373 177.273 175.900 -0.000 0.000 1.151 147 Y CA -0.400 57.684 58.100 -0.027 0.000 1.238 147 Y CB -0.256 38.170 38.460 -0.057 0.000 1.179 147 Y HN -0.039 nan 8.280 nan 0.000 0.524 148 E N 0.451 120.346 120.200 -0.509 0.000 2.489 148 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 148 E C 0.255 176.754 176.600 -0.167 0.000 1.057 148 E CA -0.036 56.114 56.400 -0.418 0.000 0.866 148 E CB -0.139 29.291 29.700 -0.450 0.000 0.916 148 E HN 0.432 nan 8.360 nan 0.000 0.500 149 C N 1.459 120.705 119.300 -0.089 0.000 2.634 149 C HA 0.076 4.535 4.460 -0.000 0.000 0.418 149 C C 1.463 176.437 174.990 -0.028 0.000 1.373 149 C CA -0.383 58.610 59.018 -0.042 0.000 1.756 149 C CB -0.793 26.941 27.740 -0.010 0.000 2.589 149 C HN 0.589 nan 8.230 nan 0.000 0.602 150 I N 4.044 124.601 120.570 -0.022 0.000 3.914 150 I HA 0.275 4.445 4.170 -0.000 0.000 0.333 150 I C 0.540 176.669 176.117 0.020 0.000 1.449 150 I CA -0.241 61.055 61.300 -0.007 0.000 1.135 150 I CB -0.491 37.500 38.000 -0.014 0.000 1.073 150 I HN 0.723 nan 8.210 nan 0.000 0.401 151 L N 1.099 122.348 121.223 0.043 0.000 3.739 151 L HA -0.271 4.069 4.340 -0.000 0.000 0.442 151 L C 1.552 178.480 176.870 0.097 0.000 1.241 151 L CA 0.304 55.250 54.840 0.176 0.000 0.819 151 L CB -2.186 39.975 42.059 0.171 0.000 1.679 151 L HN 0.821 nan 8.230 nan 0.000 0.889 152 C N -2.285 116.995 119.300 -0.034 0.000 2.563 152 C HA 0.645 5.105 4.460 -0.000 0.000 0.268 152 C C 2.034 176.809 174.990 -0.358 0.000 1.365 152 C CA 0.124 59.060 59.018 -0.138 0.000 1.754 152 C CB 0.039 27.724 27.740 -0.092 0.000 1.932 152 C HN 1.541 nan 8.230 nan 0.000 0.536 153 A N -0.729 121.780 122.820 -0.519 0.000 2.872 153 A HA -0.271 4.049 4.320 -0.000 0.000 0.273 153 A C 1.245 178.574 177.584 -0.424 0.000 1.442 153 A CA 0.965 52.471 52.037 -0.885 0.000 0.801 153 A CB -2.536 15.401 19.000 -1.772 0.000 1.031 153 A HN 0.832 nan 8.150 nan 0.000 0.582 154 C N -1.273 117.883 119.300 -0.240 0.000 2.457 154 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 154 C C 2.941 177.854 174.990 -0.127 0.000 1.309 154 C CA 1.221 60.147 59.018 -0.153 0.000 1.735 154 C CB -1.552 26.126 27.740 -0.103 0.000 1.992 154 C HN 1.202 nan 8.230 nan 0.000 0.493 155 C N -0.317 118.906 119.300 -0.130 0.000 2.473 155 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 155 C C 2.852 177.744 174.990 -0.163 0.000 1.250 155 C CA 1.398 60.346 59.018 -0.117 0.000 1.713 155 C CB -1.550 26.133 27.740 -0.095 0.000 2.066 155 C HN 0.509 nan 8.230 nan 0.000 0.474 156 S N 1.171 116.728 115.700 -0.239 0.000 2.370 156 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 156 S C 1.924 176.374 174.600 -0.250 0.000 1.033 156 S CA 2.138 60.059 58.200 -0.465 0.000 1.011 156 S CB -0.823 61.894 63.200 -0.804 0.000 0.852 156 S HN 0.801 nan 8.310 nan 0.000 0.457 157 T N 1.652 116.135 114.554 -0.118 0.000 2.897 157 T HA -0.030 4.320 4.350 -0.000 0.000 0.271 157 T C 1.515 176.387 174.700 0.288 0.000 1.084 157 T CA 1.181 63.353 62.100 0.121 0.000 1.123 157 T CB -0.194 68.668 68.868 -0.010 0.000 0.865 157 T HN 0.310 nan 8.240 nan 0.000 0.496 158 S N -0.120 115.622 115.700 0.070 0.000 2.597 158 S HA 0.229 4.699 4.470 -0.000 0.000 0.224 158 S C 0.478 174.934 174.600 -0.240 0.000 0.955 158 S CA -0.495 57.738 58.200 0.054 0.000 0.933 158 S CB -0.107 63.092 63.200 -0.002 0.000 0.788 158 S HN 0.551 nan 8.310 nan 0.000 0.488 159 C N 3.311 122.333 119.300 -0.464 0.000 2.271 159 C HA 0.486 4.946 4.460 -0.000 0.000 0.323 159 C C -1.789 172.382 174.990 -1.365 0.000 1.245 159 C CA -2.221 56.406 59.018 -0.652 0.000 1.548 159 C CB 0.635 28.233 27.740 -0.236 0.000 2.214 159 C HN 0.254 nan 8.230 nan 0.000 0.477 160 P HA -0.107 nan 4.420 nan 0.000 0.216 160 P C 1.720 178.451 177.300 -0.949 0.000 1.150 160 P CA 1.514 63.714 63.100 -1.500 0.000 0.837 160 P CB 0.184 31.541 31.700 -0.573 0.000 0.786 161 S N -1.183 114.250 115.700 -0.445 0.000 2.370 161 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 161 S C 1.585 176.194 174.600 0.015 0.000 1.033 161 S CA 1.128 59.202 58.200 -0.209 0.000 1.011 161 S CB -1.203 61.704 63.200 -0.489 0.000 0.852 161 S HN 0.139 nan 8.310 nan 0.000 0.457 162 F N 0.730 120.636 119.950 -0.073 0.000 2.502 162 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 162 F C 1.505 177.298 175.800 -0.012 0.000 1.111 162 F CA 0.526 58.570 58.000 0.074 0.000 1.445 162 F CB -0.120 38.880 39.000 -0.001 0.000 1.081 162 F HN 0.234 nan 8.300 nan 0.000 0.558 163 W N -0.629 120.459 121.300 -0.353 0.000 2.453 163 W HA -0.072 4.588 4.660 -0.000 0.000 0.289 163 W C 1.923 178.219 176.519 -0.371 0.000 1.215 163 W CA 0.405 57.405 57.345 -0.575 0.000 1.297 163 W CB -1.750 27.066 29.460 -1.073 0.000 1.113 163 W HN 0.148 nan 8.180 nan 0.000 0.551 164 W N 0.002 121.440 121.300 0.229 0.000 2.584 164 W HA -0.009 4.651 4.660 -0.000 0.000 0.264 164 W C 0.569 177.125 176.519 0.063 0.000 1.264 164 W CA 0.278 57.703 57.345 0.133 0.000 1.306 164 W CB -0.371 29.170 29.460 0.134 0.000 1.110 164 W HN -0.269 nan 8.180 nan 0.000 0.606 165 N N -0.359 118.456 118.700 0.192 0.000 2.672 165 N HA 0.119 4.859 4.740 -0.000 0.000 0.295 165 N C -2.438 173.015 175.510 -0.094 0.000 1.924 165 N CA -0.858 52.247 53.050 0.092 0.000 0.851 165 N CB 0.848 39.472 38.487 0.229 0.000 1.281 165 N HN -0.170 nan 8.380 nan 0.000 0.494 166 P HA -0.170 nan 4.420 nan 0.000 0.216 166 P C 0.873 177.953 177.300 -0.366 0.000 1.154 166 P CA 1.611 64.307 63.100 -0.673 0.000 0.865 166 P CB 0.238 31.681 31.700 -0.428 0.000 0.789 167 D N -2.398 117.901 120.400 -0.168 0.000 2.398 167 D HA 0.021 4.661 4.640 -0.000 0.000 0.210 167 D C 1.235 177.500 176.300 -0.058 0.000 1.094 167 D CA 0.338 54.287 54.000 -0.085 0.000 0.839 167 D CB -0.042 40.717 40.800 -0.067 0.000 0.963 167 D HN 0.175 nan 8.370 nan 0.000 0.506 168 K N -0.445 119.924 120.400 -0.053 0.000 2.273 168 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 168 K C 0.305 177.017 176.600 0.186 0.000 1.072 168 K CA -0.278 55.978 56.287 -0.051 0.000 0.953 168 K CB 0.400 32.666 32.500 -0.390 0.000 1.043 168 K HN 0.028 nan 8.250 nan 0.000 0.477 169 F N 3.107 123.121 119.950 0.106 0.000 2.438 169 F HA 0.094 4.621 4.527 -0.000 0.000 0.356 169 F C 1.198 177.109 175.800 0.185 0.000 1.099 169 F CA -0.963 57.144 58.000 0.177 0.000 1.185 169 F CB 0.408 39.518 39.000 0.185 0.000 1.115 169 F HN -0.103 nan 8.300 nan 0.000 0.526 170 I N 4.382 124.781 120.570 -0.285 0.000 2.163 170 I HA -0.034 4.136 4.170 -0.000 0.000 0.243 170 I C 1.477 177.258 176.117 -0.560 0.000 1.085 170 I CA 1.714 62.813 61.300 -0.334 0.000 1.347 170 I CB -1.971 35.888 38.000 -0.234 0.000 1.044 170 I HN 0.811 nan 8.210 nan 0.000 0.408 171 G N -0.273 107.691 108.800 -1.393 0.000 2.619 171 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 171 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 171 G C -2.108 172.455 174.900 -0.560 0.000 1.256 171 G CA -0.390 44.084 45.100 -1.044 0.000 0.826 171 G HN -0.004 nan 8.290 nan 0.000 0.619 172 P HA -0.152 nan 4.420 nan 0.000 0.213 172 P C 2.407 179.622 177.300 -0.142 0.000 1.176 172 P CA 3.313 66.312 63.100 -0.167 0.000 0.919 172 P CB -0.050 31.570 31.700 -0.135 0.000 0.791 173 A N -0.529 122.212 122.820 -0.132 0.000 1.892 173 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 173 A C 2.526 180.054 177.584 -0.093 0.000 1.188 173 A CA 2.437 54.425 52.037 -0.081 0.000 0.631 173 A CB -1.963 17.036 19.000 -0.000 0.000 0.822 173 A HN 0.329 nan 8.150 nan 0.000 0.447 174 G N -0.557 108.141 108.800 -0.169 0.000 2.408 174 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 174 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 174 G C 1.527 176.407 174.900 -0.033 0.000 1.150 174 G CA 0.960 46.017 45.100 -0.071 0.000 0.776 174 G HN 0.448 nan 8.290 nan 0.000 0.542 175 L N -0.340 120.835 121.223 -0.081 0.000 2.109 175 L HA 0.097 4.437 4.340 -0.000 0.000 0.207 175 L C 2.639 179.530 176.870 0.035 0.000 1.086 175 L CA 0.288 55.107 54.840 -0.036 0.000 0.760 175 L CB -0.388 41.626 42.059 -0.075 0.000 0.910 175 L HN 0.213 nan 8.230 nan 0.000 0.437 176 L N 0.356 121.593 121.223 0.022 0.000 2.083 176 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 176 L C 2.559 179.516 176.870 0.146 0.000 1.083 176 L CA 1.833 56.717 54.840 0.073 0.000 0.752 176 L CB -0.367 41.710 42.059 0.030 0.000 0.899 176 L HN 0.151 nan 8.230 nan 0.000 0.433 177 A N -0.911 122.001 122.820 0.153 0.000 2.016 177 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 177 A C 2.388 180.134 177.584 0.270 0.000 1.162 177 A CA 1.092 53.276 52.037 0.245 0.000 0.662 177 A CB -0.811 18.413 19.000 0.374 0.000 0.812 177 A HN 0.531 nan 8.150 nan 0.000 0.450 178 A N -1.354 121.572 122.820 0.177 0.000 1.898 178 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 178 A C 2.101 179.816 177.584 0.219 0.000 1.181 178 A CA 1.550 53.678 52.037 0.152 0.000 0.620 178 A CB -0.768 18.275 19.000 0.071 0.000 0.819 178 A HN 0.602 nan 8.150 nan 0.000 0.442 179 Y N 0.538 120.874 120.300 0.061 0.000 2.293 179 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 179 Y C 2.491 178.408 175.900 0.028 0.000 1.137 179 Y CA 1.698 59.826 58.100 0.047 0.000 1.202 179 Y CB -0.335 38.146 38.460 0.035 0.000 0.990 179 Y HN 0.327 nan 8.280 nan 0.000 0.537 180 R N -0.564 119.947 120.500 0.017 0.000 2.103 180 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 180 R C 1.711 177.766 176.300 -0.409 0.000 1.142 180 R CA 2.161 58.135 56.100 -0.210 0.000 0.960 180 R CB -0.744 29.442 30.300 -0.190 0.000 0.858 180 R HN 0.399 nan 8.270 nan 0.000 0.439 181 F N 0.329 120.221 119.950 -0.096 0.000 2.569 181 F HA 0.071 4.598 4.527 -0.000 0.000 0.295 181 F C 2.122 177.842 175.800 -0.133 0.000 1.115 181 F CA 0.330 58.262 58.000 -0.113 0.000 1.450 181 F CB -0.082 38.849 39.000 -0.115 0.000 1.107 181 F HN -0.061 nan 8.300 nan 0.000 0.563 182 L N 0.393 121.615 121.223 -0.002 0.000 2.093 182 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 182 L C 1.749 178.525 176.870 -0.156 0.000 1.085 182 L CA 1.219 56.034 54.840 -0.041 0.000 0.755 182 L CB -0.511 41.570 42.059 0.037 0.000 0.904 182 L HN 0.228 nan 8.230 nan 0.000 0.435 183 I N -4.336 116.027 120.570 -0.345 0.000 3.889 183 I HA 0.234 4.404 4.170 -0.000 0.000 0.332 183 I C -0.028 175.943 176.117 -0.243 0.000 1.493 183 I CA -0.351 60.750 61.300 -0.331 0.000 1.158 183 I CB -0.016 37.663 38.000 -0.535 0.000 1.117 183 I HN -0.077 nan 8.210 nan 0.000 0.411 184 D N 1.603 121.881 120.400 -0.203 0.000 2.347 184 D HA 0.187 4.827 4.640 -0.000 0.000 0.235 184 D C 1.022 177.246 176.300 -0.127 0.000 1.149 184 D CA 0.037 53.927 54.000 -0.184 0.000 0.850 184 D CB 1.746 42.411 40.800 -0.224 0.000 1.061 184 D HN 0.156 nan 8.370 nan 0.000 0.487 185 S N 3.461 119.090 115.700 -0.117 0.000 2.423 185 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 185 S C 1.653 176.187 174.600 -0.110 0.000 1.028 185 S CA 1.161 59.305 58.200 -0.093 0.000 1.000 185 S CB 0.039 63.192 63.200 -0.078 0.000 0.797 185 S HN 0.583 nan 8.310 nan 0.000 0.487 186 R N 0.750 121.161 120.500 -0.148 0.000 2.240 186 R HA 0.155 4.495 4.340 -0.000 0.000 0.203 186 R C 0.138 176.335 176.300 -0.172 0.000 1.011 186 R CA 0.409 56.364 56.100 -0.242 0.000 1.007 186 R CB -0.082 30.036 30.300 -0.303 0.000 0.911 186 R HN 0.324 nan 8.270 nan 0.000 0.468 187 D N 0.367 120.719 120.400 -0.080 0.000 2.225 187 D HA 0.026 4.666 4.640 -0.000 0.000 0.248 187 D C 0.528 176.815 176.300 -0.021 0.000 1.096 187 D CA -0.077 53.915 54.000 -0.013 0.000 0.863 187 D CB 1.240 42.079 40.800 0.064 0.000 1.156 187 D HN 0.031 nan 8.370 nan 0.000 0.450 188 T N 0.238 114.785 114.554 -0.012 0.000 3.174 188 T HA 0.196 4.546 4.350 -0.000 0.000 0.269 188 T C 0.238 174.937 174.700 -0.001 0.000 1.017 188 T CA -0.403 61.692 62.100 -0.009 0.000 0.899 188 T CB 0.191 69.055 68.868 -0.006 0.000 1.077 188 T HN 0.270 nan 8.240 nan 0.000 0.552 189 E N 0.779 120.979 120.200 -0.000 0.000 2.789 189 E HA 0.195 4.545 4.350 -0.000 0.000 0.208 189 E C 0.899 177.497 176.600 -0.002 0.000 0.988 189 E CA -0.081 56.317 56.400 -0.003 0.000 1.092 189 E CB 0.460 30.153 29.700 -0.011 0.000 1.066 189 E HN 0.380 nan 8.360 nan 0.000 0.465 190 T N 1.324 115.880 114.554 0.003 0.000 2.652 190 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 190 T C 1.300 176.009 174.700 0.015 0.000 1.039 190 T CA 1.440 63.545 62.100 0.010 0.000 1.153 190 T CB 0.007 68.878 68.868 0.006 0.000 0.863 190 T HN 0.220 nan 8.240 nan 0.000 0.428 191 D N 0.602 121.011 120.400 0.014 0.000 2.178 191 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 191 D C 2.342 178.652 176.300 0.017 0.000 0.980 191 D CA 0.998 55.009 54.000 0.019 0.000 0.842 191 D CB -0.254 40.556 40.800 0.016 0.000 0.948 191 D HN 0.341 nan 8.370 nan 0.000 0.472 192 S N 0.330 116.035 115.700 0.009 0.000 2.387 192 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 192 S C 1.917 176.517 174.600 0.001 0.000 1.026 192 S CA 0.614 58.817 58.200 0.005 0.000 0.972 192 S CB 0.136 63.336 63.200 -0.001 0.000 0.814 192 S HN 0.129 nan 8.310 nan 0.000 0.477 193 R N 0.248 120.746 120.500 -0.004 0.000 2.092 193 R HA 0.095 4.435 4.340 -0.000 0.000 0.231 193 R C 2.252 178.558 176.300 0.010 0.000 1.119 193 R CA 1.409 57.502 56.100 -0.012 0.000 0.970 193 R CB -0.394 29.898 30.300 -0.014 0.000 0.864 193 R HN 0.415 nan 8.270 nan 0.000 0.440 194 L N 0.505 121.743 121.223 0.026 0.000 2.141 194 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 194 L C 1.545 178.443 176.870 0.047 0.000 1.094 194 L CA 0.921 55.786 54.840 0.042 0.000 0.763 194 L CB -0.328 41.761 42.059 0.050 0.000 0.908 194 L HN 0.147 nan 8.230 nan 0.000 0.437 195 D N 0.230 120.653 120.400 0.038 0.000 2.178 195 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 195 D C 2.093 178.419 176.300 0.044 0.000 0.974 195 D CA 1.438 55.464 54.000 0.043 0.000 0.841 195 D CB -0.101 40.718 40.800 0.032 0.000 0.953 195 D HN 0.353 nan 8.370 nan 0.000 0.478 196 G N 0.093 108.912 108.800 0.030 0.000 2.679 196 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 196 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 196 G C 1.350 176.274 174.900 0.040 0.000 1.137 196 G CA 0.069 45.185 45.100 0.027 0.000 0.787 196 G HN 0.250 nan 8.290 nan 0.000 0.534 197 L N 0.131 121.384 121.223 0.050 0.000 2.808 197 L HA 0.234 4.574 4.340 -0.000 0.000 0.246 197 L C 1.860 178.793 176.870 0.106 0.000 1.153 197 L CA -0.087 54.787 54.840 0.058 0.000 0.956 197 L CB 0.802 42.874 42.059 0.021 0.000 1.270 197 L HN -0.014 nan 8.230 nan 0.000 0.528 198 S N -0.222 115.556 115.700 0.131 0.000 2.603 198 S HA -0.037 4.433 4.470 -0.000 0.000 0.220 198 S C 0.826 175.553 174.600 0.213 0.000 0.967 198 S CA -0.015 58.304 58.200 0.198 0.000 0.920 198 S CB -0.446 62.839 63.200 0.141 0.000 0.773 198 S HN 0.543 nan 8.310 nan 0.000 0.529 199 D N 1.645 122.157 120.400 0.188 0.000 2.223 199 D HA 0.100 4.740 4.640 -0.000 0.000 0.250 199 D C 1.208 177.637 176.300 0.215 0.000 1.287 199 D CA 0.191 54.302 54.000 0.184 0.000 0.977 199 D CB 0.469 41.392 40.800 0.206 0.000 1.177 199 D HN 0.100 nan 8.370 nan 0.000 0.536 200 A N -1.488 121.413 122.820 0.135 0.000 2.132 200 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 200 A C 1.690 179.175 177.584 -0.165 0.000 1.154 200 A CA 0.159 52.158 52.037 -0.064 0.000 0.753 200 A CB -0.402 18.416 19.000 -0.303 0.000 0.826 200 A HN 0.449 nan 8.150 nan 0.000 0.469 201 F N -1.095 118.961 119.950 0.177 0.000 2.490 201 F HA 0.081 4.608 4.527 0.000 0.000 0.280 201 F C 2.555 178.508 175.800 0.254 0.000 1.030 201 F CA 0.834 58.946 58.000 0.186 0.000 1.367 201 F CB -0.558 38.538 39.000 0.160 0.000 1.131 201 F HN 0.035 nan 8.300 nan 0.000 0.632 202 S N 0.350 116.288 115.700 0.397 0.000 2.408 202 S HA -0.214 4.256 4.470 -0.000 0.000 0.241 202 S C 1.850 176.599 174.600 0.249 0.000 1.080 202 S CA 2.031 60.387 58.200 0.260 0.000 1.109 202 S CB -0.488 62.803 63.200 0.152 0.000 0.966 202 S HN 0.173 nan 8.310 nan 0.000 0.449 203 V N -1.622 118.381 119.914 0.148 0.000 3.102 203 V HA 0.224 4.343 4.120 -0.000 0.000 0.225 203 V C 1.106 177.132 176.094 -0.114 0.000 1.301 203 V CA 0.217 62.506 62.300 -0.018 0.000 1.308 203 V CB -0.489 31.107 31.823 -0.378 0.000 1.129 203 V HN 0.371 nan 8.190 nan 0.000 0.502 204 F N 1.344 121.320 119.950 0.042 0.000 2.605 204 F HA -0.026 4.500 4.527 -0.000 0.000 0.296 204 F C 2.120 177.789 175.800 -0.219 0.000 1.146 204 F CA 0.635 58.595 58.000 -0.066 0.000 1.478 204 F CB -0.344 38.616 39.000 -0.065 0.000 1.107 204 F HN 0.052 nan 8.300 nan 0.000 0.600 205 R N -0.637 119.708 120.500 -0.259 0.000 2.299 205 R HA 0.024 4.364 4.340 -0.000 0.000 0.197 205 R C 0.496 176.160 176.300 -1.060 0.000 0.971 205 R CA 0.021 55.725 56.100 -0.659 0.000 1.030 205 R CB -1.250 28.582 30.300 -0.780 0.000 0.932 205 R HN 0.248 nan 8.270 nan 0.000 0.477 206 C N 2.714 121.577 119.300 -0.728 0.000 2.627 206 C HA 0.125 4.585 4.460 -0.000 0.000 0.404 206 C C 1.088 175.898 174.990 -0.299 0.000 1.340 206 C CA -0.440 58.294 59.018 -0.472 0.000 1.758 206 C CB -0.518 27.153 27.740 -0.115 0.000 2.501 206 C HN 0.434 nan 8.230 nan 0.000 0.588 207 H N 2.867 121.866 119.070 -0.119 0.000 2.542 207 H HA 0.195 4.751 4.556 -0.000 0.000 0.283 207 H C 1.217 176.517 175.328 -0.047 0.000 1.059 207 H CA 0.435 56.444 56.048 -0.066 0.000 1.162 207 H CB -0.034 29.692 29.762 -0.060 0.000 1.539 207 H HN 0.865 nan 8.280 nan 0.000 0.543 208 S N 0.600 116.325 115.700 0.040 0.000 3.797 208 S HA -0.144 4.326 4.470 -0.000 0.000 0.374 208 S C 1.372 175.979 174.600 0.012 0.000 0.970 208 S CA 0.327 58.536 58.200 0.014 0.000 1.177 208 S CB -1.749 61.461 63.200 0.017 0.000 0.891 208 S HN 0.456 nan 8.310 nan 0.000 0.491 209 I N 0.166 120.738 120.570 0.003 0.000 2.716 209 I HA 0.044 4.214 4.170 -0.000 0.000 0.259 209 I C 1.600 177.704 176.117 -0.022 0.000 1.172 209 I CA 0.792 62.087 61.300 -0.007 0.000 1.478 209 I CB -0.134 37.849 38.000 -0.029 0.000 1.104 209 I HN 0.539 nan 8.210 nan 0.000 0.439 210 M N 0.352 119.933 119.600 -0.031 0.000 2.576 210 M HA -0.300 4.180 4.480 -0.000 0.000 0.200 210 M C 0.567 176.844 176.300 -0.039 0.000 0.487 210 M CA 0.573 55.852 55.300 -0.035 0.000 0.553 210 M CB -2.111 30.473 32.600 -0.027 0.000 2.042 210 M HN 0.387 nan 8.290 nan 0.000 0.758 211 N N -0.195 118.475 118.700 -0.051 0.000 2.376 211 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 211 N C 1.789 177.267 175.510 -0.054 0.000 1.024 211 N CA 1.313 54.333 53.050 -0.050 0.000 0.893 211 N CB 0.131 38.577 38.487 -0.070 0.000 0.980 211 N HN 0.843 nan 8.380 nan 0.000 0.439 212 C N -0.334 118.927 119.300 -0.065 0.000 2.429 212 C HA 0.020 4.480 4.460 -0.000 0.000 0.277 212 C C 2.560 177.517 174.990 -0.056 0.000 1.262 212 C CA -0.037 58.941 59.018 -0.068 0.000 1.733 212 C CB -1.245 26.452 27.740 -0.072 0.000 2.010 212 C HN 0.075 nan 8.230 nan 0.000 0.483 213 V N 1.735 121.619 119.914 -0.050 0.000 2.358 213 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 213 V C 3.078 179.149 176.094 -0.038 0.000 1.047 213 V CA 2.328 64.601 62.300 -0.045 0.000 1.035 213 V CB -1.316 30.482 31.823 -0.043 0.000 0.658 213 V HN 0.740 nan 8.190 nan 0.000 0.452 214 S N 0.847 116.526 115.700 -0.034 0.000 2.372 214 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 214 S C 1.891 176.474 174.600 -0.028 0.000 1.044 214 S CA 2.401 60.585 58.200 -0.027 0.000 1.050 214 S CB -0.349 62.837 63.200 -0.023 0.000 0.901 214 S HN 0.656 nan 8.310 nan 0.000 0.447 215 V N -0.830 119.063 119.914 -0.034 0.000 3.650 215 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 215 V C 1.224 177.292 176.094 -0.042 0.000 1.281 215 V CA -0.099 62.180 62.300 -0.036 0.000 1.120 215 V CB -1.492 30.309 31.823 -0.037 0.000 0.856 215 V HN 0.603 nan 8.190 nan 0.000 0.443 216 C N 3.387 122.660 119.300 -0.044 0.000 2.601 216 C HA 0.258 4.718 4.460 -0.000 0.000 0.405 216 C C 0.097 175.061 174.990 -0.042 0.000 1.441 216 C CA -0.242 58.748 59.018 -0.046 0.000 1.555 216 C CB 0.456 28.168 27.740 -0.047 0.000 2.450 216 C HN 0.504 nan 8.230 nan 0.000 0.614 217 P HA -0.105 nan 4.420 nan 0.000 0.215 217 P C 1.093 178.369 177.300 -0.039 0.000 1.153 217 P CA 1.523 64.600 63.100 -0.038 0.000 0.853 217 P CB 0.048 31.724 31.700 -0.039 0.000 0.788 218 K N -1.429 118.944 120.400 -0.046 0.000 2.487 218 K HA 0.202 4.522 4.320 -0.000 0.000 0.192 218 K C 1.265 177.834 176.600 -0.051 0.000 1.027 218 K CA 0.750 57.005 56.287 -0.053 0.000 1.054 218 K CB -1.030 31.428 32.500 -0.069 0.000 0.824 218 K HN 0.226 nan 8.250 nan 0.000 0.510 219 G N 1.909 110.683 108.800 -0.043 0.000 2.221 219 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 219 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 219 G C -0.063 174.813 174.900 -0.040 0.000 1.041 219 G CA 0.058 45.135 45.100 -0.038 0.000 0.807 219 G HN 0.233 nan 8.290 nan 0.000 0.502 220 L N -0.500 120.696 121.223 -0.045 0.000 2.399 220 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 220 L C 0.514 177.358 176.870 -0.043 0.000 1.114 220 L CA -1.009 53.805 54.840 -0.043 0.000 0.804 220 L CB 1.135 43.167 42.059 -0.046 0.000 1.146 220 L HN 0.136 nan 8.230 nan 0.000 0.451 221 N N 1.711 120.384 118.700 -0.045 0.000 2.776 221 N HA 0.276 5.016 4.740 -0.000 0.000 0.245 221 N C -2.169 173.292 175.510 -0.082 0.000 1.121 221 N CA -1.964 51.050 53.050 -0.061 0.000 0.852 221 N CB 1.419 39.868 38.487 -0.064 0.000 1.142 221 N HN 0.188 nan 8.380 nan 0.000 0.514 222 P HA -0.099 nan 4.420 nan 0.000 0.218 222 P C 1.367 178.598 177.300 -0.115 0.000 1.149 222 P CA 1.401 64.450 63.100 -0.085 0.000 0.817 222 P CB 0.218 31.877 31.700 -0.070 0.000 0.785 223 T N -1.875 112.618 114.554 -0.101 0.000 2.684 223 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 223 T C 1.977 176.574 174.700 -0.173 0.000 1.036 223 T CA 1.241 63.277 62.100 -0.106 0.000 1.148 223 T CB -0.815 68.006 68.868 -0.078 0.000 0.863 223 T HN 0.026 nan 8.240 nan 0.000 0.436 224 R N 1.255 121.629 120.500 -0.209 0.000 2.096 224 R HA 0.079 4.419 4.340 -0.000 0.000 0.235 224 R C 2.740 178.672 176.300 -0.614 0.000 1.127 224 R CA 1.263 57.155 56.100 -0.347 0.000 0.968 224 R CB -0.731 29.404 30.300 -0.275 0.000 0.861 224 R HN 0.537 nan 8.270 nan 0.000 0.440 225 A N 0.820 123.359 122.820 -0.468 0.000 1.898 225 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 225 A C 2.088 179.332 177.584 -0.567 0.000 1.181 225 A CA 1.211 52.885 52.037 -0.605 0.000 0.620 225 A CB -0.389 18.454 19.000 -0.262 0.000 0.819 225 A HN 0.347 nan 8.150 nan 0.000 0.442 226 I N -0.264 120.113 120.570 -0.321 0.000 2.493 226 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 226 I C 2.530 178.517 176.117 -0.217 0.000 1.160 226 I CA 0.876 62.044 61.300 -0.220 0.000 1.445 226 I CB -0.353 37.573 38.000 -0.123 0.000 1.086 226 I HN 0.397 nan 8.210 nan 0.000 0.433 227 G N -0.396 108.255 108.800 -0.248 0.000 2.421 227 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 227 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 227 G C 1.403 176.268 174.900 -0.058 0.000 1.143 227 G CA 0.509 45.522 45.100 -0.146 0.000 0.784 227 G HN 0.466 nan 8.290 nan 0.000 0.541 228 H N -0.360 118.549 119.070 -0.269 0.000 2.436 228 H HA 0.175 4.731 4.556 -0.000 0.000 0.294 228 H C 2.507 177.744 175.328 -0.152 0.000 1.048 228 H CA 0.218 56.118 56.048 -0.245 0.000 1.353 228 H CB 0.251 29.720 29.762 -0.489 0.000 1.414 228 H HN 0.277 nan 8.280 nan 0.000 0.536 229 I N 1.084 121.594 120.570 -0.100 0.000 2.252 229 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 229 I C 2.083 178.189 176.117 -0.019 0.000 1.102 229 I CA 1.272 62.566 61.300 -0.011 0.000 1.385 229 I CB -0.140 37.821 38.000 -0.066 0.000 1.064 229 I HN 0.192 nan 8.210 nan 0.000 0.414 230 K N 0.457 120.818 120.400 -0.066 0.000 2.097 230 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 230 K C 2.287 178.938 176.600 0.086 0.000 1.049 230 K CA 1.599 57.874 56.287 -0.021 0.000 0.933 230 K CB -0.084 32.412 32.500 -0.006 0.000 0.717 230 K HN 0.224 nan 8.250 nan 0.000 0.442 231 S N 1.228 116.972 115.700 0.073 0.000 2.345 231 S HA -0.109 4.361 4.470 -0.000 0.000 0.220 231 S C 1.950 176.598 174.600 0.080 0.000 1.031 231 S CA 1.248 59.495 58.200 0.079 0.000 0.996 231 S CB -0.166 63.075 63.200 0.069 0.000 0.882 231 S HN 0.237 nan 8.310 nan 0.000 0.445 232 M N 1.023 120.674 119.600 0.085 0.000 2.108 232 M HA -0.157 4.323 4.480 -0.000 0.000 0.257 232 M C 2.058 178.408 176.300 0.083 0.000 1.071 232 M CA 1.463 56.814 55.300 0.085 0.000 1.093 232 M CB -0.906 31.759 32.600 0.109 0.000 1.345 232 M HN 0.260 nan 8.290 nan 0.000 0.403 233 L N -0.013 121.269 121.223 0.098 0.000 2.017 233 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 233 L C 2.413 179.354 176.870 0.119 0.000 1.073 233 L CA 1.177 56.092 54.840 0.126 0.000 0.745 233 L CB -0.698 41.480 42.059 0.198 0.000 0.894 233 L HN 0.337 nan 8.230 nan 0.000 0.432 234 L N -0.673 120.622 121.223 0.119 0.000 2.083 234 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 234 L C 2.660 179.565 176.870 0.059 0.000 1.083 234 L CA 1.060 55.952 54.840 0.087 0.000 0.752 234 L CB -0.411 41.697 42.059 0.082 0.000 0.899 234 L HN 0.327 nan 8.230 nan 0.000 0.433 235 Q N 0.393 120.227 119.800 0.057 0.000 2.123 235 Q HA -0.187 4.153 4.340 -0.000 0.000 0.199 235 Q C 2.258 178.282 176.000 0.039 0.000 0.966 235 Q CA 1.470 57.298 55.803 0.042 0.000 0.845 235 Q CB -0.041 28.720 28.738 0.038 0.000 0.907 235 Q HN 0.240 nan 8.270 nan 0.000 0.439 236 R N -0.584 119.945 120.500 0.048 0.000 2.246 236 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 236 R C -0.141 176.184 176.300 0.042 0.000 0.984 236 R CA 0.813 56.939 56.100 0.043 0.000 1.015 236 R CB 0.236 30.564 30.300 0.047 0.000 0.930 236 R HN 0.274 nan 8.270 nan 0.000 0.475 237 N N 0.053 118.782 118.700 0.048 0.000 2.642 237 N HA 0.306 5.046 4.740 -0.000 0.000 0.308 237 N C -1.425 174.102 175.510 0.028 0.000 1.914 237 N CA -0.334 52.740 53.050 0.040 0.000 0.893 237 N CB 1.834 40.352 38.487 0.053 0.000 1.322 237 N HN 0.116 nan 8.380 nan 0.000 0.490 238 A N 0.000 122.834 122.820 0.023 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.046 52.037 0.015 0.000 0.836 238 A CB 0.000 19.010 19.000 0.017 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486