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 2wky_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGcPE 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.341 176.300 0.069 0.000 0.893 4 R CA 0.000 56.135 56.100 0.059 0.000 0.921 4 R CB 0.000 30.326 30.300 0.044 0.000 0.687 5 T N 2.220 116.801 114.554 0.046 0.000 2.767 5 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 5 T C 0.188 174.895 174.700 0.013 0.000 0.963 5 T CA -0.670 61.461 62.100 0.053 0.000 1.019 5 T CB 0.536 69.425 68.868 0.035 0.000 0.923 5 T HN 0.244 nan 8.240 nan 0.000 0.468 6 L N 3.759 124.981 121.223 -0.001 0.000 2.349 6 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 6 L C 0.165 177.001 176.870 -0.056 0.000 1.115 6 L CA -0.948 53.809 54.840 -0.139 0.000 0.820 6 L CB 0.411 42.220 42.059 -0.418 0.000 1.135 6 L HN 0.381 nan 8.230 nan 0.000 0.445 7 I N 3.763 124.275 120.570 -0.096 0.000 2.325 7 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 7 I C 0.054 176.114 176.117 -0.095 0.000 1.019 7 I CA -0.291 60.975 61.300 -0.056 0.000 1.302 7 I CB 1.407 39.374 38.000 -0.055 0.000 1.401 7 I HN 0.197 nan 8.210 nan 0.000 0.485 8 V N 5.656 125.538 119.914 -0.054 0.000 2.334 8 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 8 V C 0.471 176.503 176.094 -0.103 0.000 1.016 8 V CA -0.552 61.690 62.300 -0.098 0.000 0.832 8 V CB 1.712 33.484 31.823 -0.084 0.000 0.999 8 V HN 0.828 nan 8.190 nan 0.000 0.439 9 T N 3.942 118.423 114.554 -0.122 0.000 2.856 9 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 9 T C -0.074 174.530 174.700 -0.160 0.000 0.980 9 T CA 0.280 62.303 62.100 -0.129 0.000 1.091 9 T CB 1.147 69.947 68.868 -0.114 0.000 0.936 9 T HN 0.894 nan 8.240 nan 0.000 0.503 10 T N 3.675 118.106 114.554 -0.204 0.000 2.654 10 T HA 0.750 5.100 4.350 -0.000 0.000 0.289 10 T C -1.671 172.862 174.700 -0.280 0.000 1.062 10 T CA -0.680 61.275 62.100 -0.242 0.000 1.041 10 T CB 1.071 69.763 68.868 -0.294 0.000 1.417 10 T HN 0.705 nan 8.240 nan 0.000 0.510 11 I N 0.928 121.318 120.570 -0.299 0.000 2.908 11 I HA 0.478 4.648 4.170 -0.000 0.000 0.300 11 I C -1.512 174.454 176.117 -0.251 0.000 1.385 11 I CA -1.143 59.971 61.300 -0.309 0.000 1.004 11 I CB 1.770 39.494 38.000 -0.461 0.000 1.309 11 I HN 0.588 nan 8.210 nan 0.000 0.449 12 L N 5.120 126.212 121.223 -0.218 0.000 2.367 12 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 12 L C -0.664 176.158 176.870 -0.081 0.000 1.129 12 L CA 0.322 55.058 54.840 -0.172 0.000 0.839 12 L CB 0.643 42.582 42.059 -0.200 0.000 1.133 12 L HN 0.505 nan 8.230 nan 0.000 0.453 13 E N 2.483 122.658 120.200 -0.043 0.000 2.879 13 E HA 0.134 4.483 4.350 -0.000 0.000 0.345 13 E C -1.392 175.196 176.600 -0.019 0.000 0.955 13 E CA -0.421 55.999 56.400 0.033 0.000 0.801 13 E CB 0.978 30.762 29.700 0.140 0.000 1.324 13 E HN 0.495 nan 8.360 nan 0.000 0.417 14 E N 5.426 125.541 120.200 -0.141 0.000 2.360 14 E HA 0.188 4.537 4.350 -0.000 0.000 0.269 14 E C -1.778 174.320 176.600 -0.837 0.000 1.022 14 E CA -1.434 54.719 56.400 -0.411 0.000 0.887 14 E CB 0.945 30.454 29.700 -0.318 0.000 0.990 14 E HN 0.301 nan 8.360 nan 0.000 0.426 15 P HA 0.098 nan 4.420 nan 0.000 0.285 15 P C -0.340 176.472 177.300 -0.814 0.000 1.758 15 P CA 0.004 62.531 63.100 -0.956 0.000 1.278 15 P CB 0.120 31.206 31.700 -1.022 0.000 1.620 16 Y N -0.161 119.905 120.300 -0.390 0.000 2.206 16 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 16 Y C 1.373 177.103 175.900 -0.282 0.000 1.123 16 Y CA 0.896 58.859 58.100 -0.227 0.000 1.142 16 Y CB -0.073 38.326 38.460 -0.101 0.000 1.006 16 Y HN -0.233 nan 8.280 nan 0.000 0.518 17 V N 1.633 121.492 119.914 -0.093 0.000 2.567 17 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 17 V C -0.645 175.371 176.094 -0.130 0.000 1.047 17 V CA -0.842 61.370 62.300 -0.146 0.000 0.880 17 V CB 1.520 33.235 31.823 -0.180 0.000 1.009 17 V HN 0.111 nan 8.190 nan 0.000 0.429 18 M N 3.464 123.021 119.600 -0.071 0.000 2.575 18 M HA 0.588 5.068 4.480 -0.000 0.000 0.284 18 M C -1.542 174.839 176.300 0.135 0.000 1.253 18 M CA -0.788 54.503 55.300 -0.014 0.000 0.861 18 M CB 2.700 35.291 32.600 -0.014 0.000 1.733 18 M HN 0.405 nan 8.290 nan 0.000 0.462 19 Y N 1.631 121.996 120.300 0.108 0.000 2.442 19 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 19 Y C 0.771 176.677 175.900 0.010 0.000 1.129 19 Y CA -0.010 58.106 58.100 0.027 0.000 1.365 19 Y CB 0.272 38.724 38.460 -0.015 0.000 1.233 19 Y HN 0.501 nan 8.280 nan 0.000 0.529 20 R N 2.388 122.985 120.500 0.162 0.000 2.774 20 R HA 0.167 4.506 4.340 -0.000 0.000 0.269 20 R C -0.507 175.825 176.300 0.053 0.000 1.068 20 R CA -0.308 55.852 56.100 0.099 0.000 1.180 20 R CB 0.495 30.830 30.300 0.058 0.000 1.077 20 R HN 0.596 nan 8.270 nan 0.000 0.513 21 K N 0.876 121.306 120.400 0.050 0.000 2.293 21 K HA 0.257 4.577 4.320 -0.000 0.000 0.267 21 K C -0.931 175.671 176.600 0.003 0.000 1.010 21 K CA -0.195 56.104 56.287 0.021 0.000 0.875 21 K CB 1.929 34.452 32.500 0.038 0.000 1.106 21 K HN 0.340 nan 8.250 nan 0.000 0.450 22 S N 0.801 116.486 115.700 -0.025 0.000 2.651 22 S HA 0.165 4.635 4.470 -0.000 0.000 0.279 22 S C -0.594 173.985 174.600 -0.034 0.000 1.148 22 S CA -0.743 57.442 58.200 -0.026 0.000 0.837 22 S CB 1.004 64.182 63.200 -0.035 0.000 1.138 22 S HN 0.749 nan 8.310 nan 0.000 0.478 23 D N 1.036 121.421 120.400 -0.024 0.000 2.340 23 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 23 D C 0.258 176.540 176.300 -0.031 0.000 1.039 23 D CA 0.187 54.172 54.000 -0.024 0.000 0.866 23 D CB -0.194 40.598 40.800 -0.013 0.000 0.913 23 D HN 0.575 nan 8.370 nan 0.000 0.523 24 K N -1.074 119.302 120.400 -0.041 0.000 2.495 24 K HA 0.653 4.973 4.320 -0.000 0.000 0.268 24 K C -3.222 173.323 176.600 -0.091 0.000 1.008 24 K CA -2.032 54.229 56.287 -0.044 0.000 0.882 24 K CB 0.803 33.297 32.500 -0.010 0.000 1.443 24 K HN -0.344 nan 8.250 nan 0.000 0.447 25 P HA 0.122 nan 4.420 nan 0.000 0.268 25 P C -0.951 176.148 177.300 -0.335 0.000 1.204 25 P CA -0.102 62.839 63.100 -0.264 0.000 0.768 25 P CB 0.431 31.967 31.700 -0.273 0.000 0.842 26 L N 3.290 124.249 121.223 -0.440 0.000 2.352 26 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 26 L C -0.352 176.173 176.870 -0.574 0.000 1.034 26 L CA -0.758 53.874 54.840 -0.347 0.000 0.806 26 L CB 0.781 42.688 42.059 -0.255 0.000 1.244 26 L HN 0.372 nan 8.230 nan 0.000 0.447 27 Y N -0.497 119.743 120.300 -0.099 0.000 2.576 27 Y HA 0.619 5.168 4.550 -0.000 0.000 0.346 27 Y C 0.836 176.702 175.900 -0.057 0.000 1.018 27 Y CA 0.034 58.090 58.100 -0.074 0.000 1.050 27 Y CB 1.827 40.259 38.460 -0.046 0.000 1.280 27 Y HN 0.790 nan 8.280 nan 0.000 0.474 28 G N 1.748 110.637 108.800 0.149 0.000 2.581 28 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.291 28 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.291 28 G C 0.726 175.709 174.900 0.138 0.000 1.277 28 G CA 0.591 45.769 45.100 0.129 0.000 0.959 28 G HN 0.731 nan 8.290 nan 0.000 0.554 29 N N 0.660 119.462 118.700 0.170 0.000 2.348 29 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 29 N C 1.662 177.292 175.510 0.200 0.000 1.019 29 N CA 1.544 54.758 53.050 0.274 0.000 0.880 29 N CB -0.423 38.172 38.487 0.180 0.000 0.965 29 N HN 0.640 nan 8.380 nan 0.000 0.437 30 D N 0.826 121.273 120.400 0.078 0.000 2.309 30 D HA -0.043 4.597 4.640 -0.000 0.000 0.212 30 D C 1.638 177.900 176.300 -0.063 0.000 0.968 30 D CA 0.568 54.588 54.000 0.034 0.000 0.882 30 D CB 0.144 40.964 40.800 0.034 0.000 0.918 30 D HN 0.190 nan 8.370 nan 0.000 0.503 31 R N -1.167 119.182 120.500 -0.252 0.000 2.189 31 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 31 R C 0.012 176.029 176.300 -0.472 0.000 1.092 31 R CA 0.459 56.253 56.100 -0.510 0.000 0.989 31 R CB 0.055 29.795 30.300 -0.932 0.000 0.876 31 R HN 0.175 nan 8.270 nan 0.000 0.457 32 F N 0.107 120.134 119.950 0.129 0.000 2.575 32 F HA 0.369 4.896 4.527 -0.000 0.000 0.330 32 F C 0.179 176.012 175.800 0.056 0.000 1.056 32 F CA -1.241 56.810 58.000 0.084 0.000 0.964 32 F CB 1.329 40.346 39.000 0.028 0.000 1.258 32 F HN -0.081 nan 8.300 nan 0.000 0.484 33 E N -0.275 120.050 120.200 0.209 0.000 2.437 33 E HA 0.757 5.107 4.350 -0.000 0.000 0.280 33 E C -0.812 175.654 176.600 -0.224 0.000 1.044 33 E CA -1.246 55.203 56.400 0.082 0.000 0.826 33 E CB 2.182 32.002 29.700 0.201 0.000 1.358 33 E HN 1.072 nan 8.360 nan 0.000 0.459 34 G N -0.222 108.173 108.800 -0.675 0.000 2.361 34 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.331 34 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.331 34 G C -0.508 173.597 174.900 -1.325 0.000 1.324 34 G CA -0.299 43.895 45.100 -1.508 0.000 0.984 34 G HN 0.694 nan 8.290 nan 0.000 0.586 35 Y N -0.004 119.417 120.300 -1.464 0.000 2.081 35 Y HA -0.198 4.352 4.550 -0.000 0.000 0.280 35 Y C 3.082 178.855 175.900 -0.212 0.000 1.163 35 Y CA 3.282 61.037 58.100 -0.575 0.000 1.135 35 Y CB -0.465 37.957 38.460 -0.063 0.000 0.970 35 Y HN 0.584 nan 8.280 nan 0.000 0.498 36 C N 0.094 119.402 119.300 0.015 0.000 2.419 36 C HA -0.137 4.322 4.460 -0.000 0.000 0.281 36 C C 2.707 177.573 174.990 -0.207 0.000 1.336 36 C CA 1.008 59.973 59.018 -0.087 0.000 1.770 36 C CB -1.538 26.209 27.740 0.012 0.000 1.929 36 C HN 0.604 nan 8.230 nan 0.000 0.509 37 L N 0.390 121.502 121.223 -0.184 0.000 2.109 37 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 37 L C 2.161 178.979 176.870 -0.086 0.000 1.086 37 L CA 1.415 56.194 54.840 -0.102 0.000 0.760 37 L CB -0.497 41.550 42.059 -0.020 0.000 0.910 37 L HN 0.220 nan 8.230 nan 0.000 0.437 38 D N -0.411 119.929 120.400 -0.100 0.000 2.144 38 D HA -0.155 4.484 4.640 -0.000 0.000 0.200 38 D C 2.027 178.222 176.300 -0.174 0.000 0.978 38 D CA 0.891 54.863 54.000 -0.048 0.000 0.833 38 D CB -0.081 40.767 40.800 0.080 0.000 0.961 38 D HN 0.108 nan 8.370 nan 0.000 0.470 39 L N 0.458 121.478 121.223 -0.339 0.000 2.017 39 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 39 L C 2.012 178.722 176.870 -0.266 0.000 1.073 39 L CA 1.337 55.952 54.840 -0.376 0.000 0.745 39 L CB -0.707 41.002 42.059 -0.584 0.000 0.894 39 L HN 0.004 nan 8.230 nan 0.000 0.432 40 L N 0.013 121.071 121.223 -0.275 0.000 2.046 40 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 40 L C 2.583 179.255 176.870 -0.330 0.000 1.077 40 L CA 2.130 56.776 54.840 -0.323 0.000 0.747 40 L CB -0.902 40.905 42.059 -0.419 0.000 0.896 40 L HN 0.448 nan 8.230 nan 0.000 0.432 41 K N -0.989 119.302 120.400 -0.182 0.000 2.057 41 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 41 K C 1.976 178.515 176.600 -0.102 0.000 1.049 41 K CA 1.387 57.638 56.287 -0.061 0.000 0.931 41 K CB -0.049 32.466 32.500 0.024 0.000 0.714 41 K HN 0.286 nan 8.250 nan 0.000 0.440 42 E N 0.921 121.058 120.200 -0.106 0.000 2.077 42 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 42 E C 2.111 178.650 176.600 -0.101 0.000 0.989 42 E CA 0.976 57.324 56.400 -0.086 0.000 0.800 42 E CB -0.145 29.511 29.700 -0.074 0.000 0.746 42 E HN 0.378 nan 8.360 nan 0.000 0.452 43 L N 1.103 122.255 121.223 -0.118 0.000 2.046 43 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 43 L C 2.643 179.372 176.870 -0.234 0.000 1.077 43 L CA 1.534 56.339 54.840 -0.058 0.000 0.747 43 L CB -0.608 41.485 42.059 0.057 0.000 0.896 43 L HN 0.137 nan 8.230 nan 0.000 0.432 44 S N -0.558 114.789 115.700 -0.589 0.000 2.402 44 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 44 S C 1.733 176.043 174.600 -0.483 0.000 1.021 44 S CA 1.068 58.581 58.200 -1.144 0.000 0.974 44 S CB -0.419 62.259 63.200 -0.869 0.000 0.800 44 S HN 0.409 nan 8.310 nan 0.000 0.484 45 N N 1.842 120.398 118.700 -0.240 0.000 2.216 45 N HA 0.158 4.898 4.740 -0.000 0.000 0.183 45 N C 1.717 177.180 175.510 -0.078 0.000 1.017 45 N CA 1.294 54.272 53.050 -0.120 0.000 0.861 45 N CB -0.408 38.038 38.487 -0.068 0.000 0.986 45 N HN 0.499 nan 8.380 nan 0.000 0.428 46 I N 0.622 121.153 120.570 -0.065 0.000 2.277 46 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 46 I C 1.681 177.813 176.117 0.024 0.000 1.094 46 I CA 0.867 62.162 61.300 -0.009 0.000 1.393 46 I CB -0.093 37.915 38.000 0.012 0.000 1.078 46 I HN -0.002 nan 8.210 nan 0.000 0.417 47 L N 0.509 121.762 121.223 0.051 0.000 2.509 47 L HA 0.248 4.588 4.340 -0.000 0.000 0.222 47 L C 1.056 178.022 176.870 0.160 0.000 1.123 47 L CA 0.270 55.212 54.840 0.169 0.000 0.856 47 L CB -0.633 41.665 42.059 0.398 0.000 0.985 47 L HN 0.437 nan 8.230 nan 0.000 0.456 48 G N 1.909 110.712 108.800 0.005 0.000 2.392 48 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.290 48 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.290 48 G C -0.358 174.617 174.900 0.125 0.000 1.032 48 G CA 0.264 45.370 45.100 0.009 0.000 1.269 48 G HN 0.376 nan 8.290 nan 0.000 0.511 49 F N -1.314 118.709 119.950 0.121 0.000 2.588 49 F HA 0.850 5.377 4.527 -0.000 0.000 0.310 49 F C -0.302 175.593 175.800 0.157 0.000 1.082 49 F CA -2.386 55.692 58.000 0.130 0.000 0.929 49 F CB 1.117 40.197 39.000 0.132 0.000 1.254 49 F HN 0.126 nan 8.300 nan 0.000 0.455 50 L N 2.696 124.128 121.223 0.348 0.000 2.416 50 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 50 L C -0.907 176.211 176.870 0.413 0.000 1.093 50 L CA -1.095 53.863 54.840 0.196 0.000 0.801 50 L CB 1.302 43.390 42.059 0.048 0.000 1.191 50 L HN 0.873 nan 8.230 nan 0.000 0.459 51 Y N -1.913 118.497 120.300 0.182 0.000 2.592 51 Y HA 0.552 5.102 4.550 -0.000 0.000 0.334 51 Y C -1.753 174.196 175.900 0.082 0.000 1.136 51 Y CA -1.458 56.730 58.100 0.146 0.000 1.042 51 Y CB 1.194 39.802 38.460 0.247 0.000 1.325 51 Y HN 0.311 nan 8.280 nan 0.000 0.457 52 D N 2.027 122.532 120.400 0.175 0.000 2.492 52 D HA 0.437 5.076 4.640 -0.000 0.000 0.248 52 D C -0.871 175.531 176.300 0.169 0.000 1.101 52 D CA -0.388 53.684 54.000 0.119 0.000 0.840 52 D CB 2.814 43.654 40.800 0.065 0.000 1.209 52 D HN 0.502 nan 8.370 nan 0.000 0.524 53 V N 2.852 122.888 119.914 0.203 0.000 2.530 53 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 53 V C 0.457 176.584 176.094 0.055 0.000 1.048 53 V CA -0.102 62.255 62.300 0.095 0.000 0.997 53 V CB 1.117 32.973 31.823 0.055 0.000 0.987 53 V HN 0.348 nan 8.190 nan 0.000 0.477 54 K N 5.120 125.496 120.400 -0.040 0.000 2.541 54 K HA 0.498 4.818 4.320 -0.000 0.000 0.250 54 K C -1.003 175.540 176.600 -0.095 0.000 0.950 54 K CA -0.748 55.529 56.287 -0.015 0.000 0.805 54 K CB 1.428 33.930 32.500 0.004 0.000 1.166 54 K HN 0.588 nan 8.250 nan 0.000 0.430 55 L N 3.572 124.748 121.223 -0.078 0.000 2.490 55 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 55 L C 0.719 177.538 176.870 -0.086 0.000 1.201 55 L CA -0.392 54.374 54.840 -0.122 0.000 0.869 55 L CB 0.987 43.014 42.059 -0.053 0.000 1.123 55 L HN 0.407 nan 8.230 nan 0.000 0.484 56 V N 7.108 126.949 119.914 -0.122 0.000 2.509 56 V HA -0.006 4.114 4.120 -0.000 0.000 0.297 56 V C -1.147 174.910 176.094 -0.061 0.000 1.014 56 V CA -0.846 61.397 62.300 -0.095 0.000 1.127 56 V CB 1.070 32.816 31.823 -0.130 0.000 0.925 56 V HN 0.664 nan 8.190 nan 0.000 0.480 57 P HA -0.187 nan 4.420 nan 0.000 0.216 57 P C 0.933 178.225 177.300 -0.013 0.000 1.157 57 P CA 1.912 65.005 63.100 -0.012 0.000 0.880 57 P CB 0.035 31.734 31.700 -0.002 0.000 0.791 58 D N -2.024 118.367 120.400 -0.016 0.000 2.336 58 D HA 0.090 4.730 4.640 -0.000 0.000 0.229 58 D C 1.189 177.475 176.300 -0.023 0.000 1.061 58 D CA 0.518 54.513 54.000 -0.010 0.000 0.875 58 D CB -1.266 39.536 40.800 0.003 0.000 0.904 58 D HN 0.207 nan 8.370 nan 0.000 0.525 59 G N 0.208 108.976 108.800 -0.054 0.000 2.283 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.280 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.280 59 G C -0.047 174.789 174.900 -0.107 0.000 1.029 59 G CA 0.568 45.616 45.100 -0.087 0.000 0.840 59 G HN 0.515 nan 8.290 nan 0.000 0.505 60 K N -1.796 118.543 120.400 -0.102 0.000 2.328 60 K HA 0.592 4.912 4.320 -0.000 0.000 0.246 60 K C 0.557 177.082 176.600 -0.124 0.000 0.955 60 K CA -1.131 55.121 56.287 -0.058 0.000 0.817 60 K CB 1.284 33.806 32.500 0.037 0.000 1.208 60 K HN -0.011 nan 8.250 nan 0.000 0.432 61 Y N 0.632 120.956 120.300 0.040 0.000 2.153 61 Y HA 0.065 4.615 4.550 -0.000 0.000 0.289 61 Y C 1.136 177.095 175.900 0.098 0.000 1.127 61 Y CA 1.220 59.349 58.100 0.047 0.000 1.131 61 Y CB 0.492 38.981 38.460 0.048 0.000 0.995 61 Y HN 0.782 nan 8.280 nan 0.000 0.505 62 G N -0.861 108.124 108.800 0.309 0.000 2.177 62 G HA2 0.511 4.471 3.960 -0.000 0.000 0.202 62 G HA3 0.511 4.471 3.960 -0.000 0.000 0.202 62 G C -1.585 173.578 174.900 0.438 0.000 1.581 62 G CA -0.422 44.900 45.100 0.369 0.000 0.983 62 G HN 0.471 nan 8.290 nan 0.000 0.689 63 A N 2.024 125.021 122.820 0.295 0.000 2.557 63 A HA 0.938 5.258 4.320 -0.000 0.000 0.292 63 A C -0.725 176.538 177.584 -0.535 0.000 1.139 63 A CA -0.707 51.266 52.037 -0.106 0.000 0.665 63 A CB 1.303 20.285 19.000 -0.031 0.000 1.285 63 A HN 0.818 nan 8.150 nan 0.000 0.433 64 Q N 0.382 119.725 119.800 -0.760 0.000 2.266 64 Q HA 0.430 4.770 4.340 -0.000 0.000 0.261 64 Q C -0.476 175.323 176.000 -0.334 0.000 0.985 64 Q CA -0.984 54.377 55.803 -0.737 0.000 0.873 64 Q CB 1.696 29.898 28.738 -0.893 0.000 1.306 64 Q HN 0.830 nan 8.270 nan 0.000 0.447 65 N N 0.282 118.841 118.700 -0.235 0.000 2.405 65 N HA -0.024 4.716 4.740 -0.000 0.000 0.269 65 N C 0.366 175.808 175.510 -0.114 0.000 1.249 65 N CA -0.354 52.621 53.050 -0.126 0.000 0.974 65 N CB 0.339 38.780 38.487 -0.078 0.000 1.204 65 N HN 0.614 nan 8.380 nan 0.000 0.565 66 D N -0.574 119.785 120.400 -0.067 0.000 2.265 66 D HA -0.222 4.418 4.640 -0.000 0.000 0.208 66 D C 0.632 176.903 176.300 -0.050 0.000 0.977 66 D CA 1.374 55.344 54.000 -0.051 0.000 0.871 66 D CB -0.117 40.667 40.800 -0.028 0.000 0.925 66 D HN 0.607 nan 8.370 nan 0.000 0.485 67 K N -0.541 119.828 120.400 -0.052 0.000 2.365 67 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 67 K C 1.328 177.897 176.600 -0.051 0.000 1.042 67 K CA 0.635 56.899 56.287 -0.039 0.000 0.987 67 K CB 0.330 32.815 32.500 -0.026 0.000 0.779 67 K HN 0.340 nan 8.250 nan 0.000 0.484 68 G N 2.148 110.888 108.800 -0.101 0.000 2.159 68 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.227 68 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.227 68 G C -0.199 174.606 174.900 -0.158 0.000 0.986 68 G CA 0.058 45.075 45.100 -0.139 0.000 0.651 68 G HN 0.406 nan 8.290 nan 0.000 0.523 69 E N -0.245 119.887 120.200 -0.113 0.000 2.331 69 E HA 0.446 4.795 4.350 -0.000 0.000 0.272 69 E C 0.072 176.604 176.600 -0.113 0.000 1.036 69 E CA -0.933 55.452 56.400 -0.025 0.000 0.864 69 E CB 0.513 30.219 29.700 0.011 0.000 1.035 69 E HN 0.295 nan 8.360 nan 0.000 0.408 70 W N 3.008 124.309 121.300 0.001 0.000 2.253 70 W HA 0.223 4.883 4.660 -0.000 0.000 0.348 70 W C 0.444 176.965 176.519 0.004 0.000 1.229 70 W CA -0.091 57.257 57.345 0.004 0.000 1.335 70 W CB 0.623 30.081 29.460 -0.002 0.000 1.165 70 W HN 0.665 nan 8.180 nan 0.000 0.631 71 N N -0.387 118.476 118.700 0.272 0.000 3.229 71 N HA 0.746 5.486 4.740 -0.000 0.000 0.315 71 N C 0.247 175.857 175.510 0.166 0.000 1.520 71 N CA -0.162 52.983 53.050 0.157 0.000 0.769 71 N CB 0.157 38.693 38.487 0.082 0.000 1.766 71 N HN 0.770 nan 8.380 nan 0.000 0.618 72 G N -0.509 108.343 108.800 0.088 0.000 2.641 72 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 72 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 72 G C 0.674 175.586 174.900 0.019 0.000 1.315 72 G CA 0.566 45.694 45.100 0.047 0.000 0.907 72 G HN 0.712 nan 8.290 nan 0.000 0.572 73 M N -0.594 118.992 119.600 -0.023 0.000 2.149 73 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 73 M C 2.798 179.068 176.300 -0.051 0.000 1.064 73 M CA 2.020 57.288 55.300 -0.055 0.000 1.102 73 M CB -0.613 31.939 32.600 -0.080 0.000 1.369 73 M HN 0.393 nan 8.290 nan 0.000 0.408 74 V N 0.601 120.506 119.914 -0.014 0.000 2.282 74 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 74 V C 2.402 178.438 176.094 -0.098 0.000 1.057 74 V CA 2.089 64.323 62.300 -0.110 0.000 1.032 74 V CB -0.766 31.000 31.823 -0.097 0.000 0.645 74 V HN 0.392 nan 8.190 nan 0.000 0.447 75 K N 0.285 120.708 120.400 0.037 0.000 2.097 75 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 75 K C 2.041 178.645 176.600 0.007 0.000 1.049 75 K CA 1.424 57.747 56.287 0.061 0.000 0.933 75 K CB -0.390 32.186 32.500 0.126 0.000 0.717 75 K HN 0.414 nan 8.250 nan 0.000 0.442 76 E N 0.481 120.672 120.200 -0.014 0.000 2.085 76 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 76 E C 2.076 178.651 176.600 -0.041 0.000 0.994 76 E CA 1.202 57.586 56.400 -0.027 0.000 0.801 76 E CB -0.252 29.419 29.700 -0.048 0.000 0.743 76 E HN 0.360 nan 8.360 nan 0.000 0.453 77 L N 0.245 121.418 121.223 -0.082 0.000 2.044 77 L HA -0.099 4.240 4.340 -0.000 0.000 0.205 77 L C 2.590 179.441 176.870 -0.032 0.000 1.075 77 L CA 0.751 55.527 54.840 -0.108 0.000 0.747 77 L CB -0.414 41.533 42.059 -0.186 0.000 0.903 77 L HN 0.065 nan 8.230 nan 0.000 0.435 78 I N 0.182 120.717 120.570 -0.059 0.000 2.248 78 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 78 I C 1.439 177.586 176.117 0.050 0.000 1.107 78 I CA 1.302 62.586 61.300 -0.027 0.000 1.373 78 I CB -0.338 37.612 38.000 -0.083 0.000 1.055 78 I HN 0.286 nan 8.210 nan 0.000 0.418 79 D N -0.746 119.682 120.400 0.048 0.000 2.340 79 D HA -0.004 4.635 4.640 -0.000 0.000 0.220 79 D C 0.346 176.721 176.300 0.126 0.000 1.039 79 D CA 0.358 54.383 54.000 0.042 0.000 0.866 79 D CB -0.210 40.606 40.800 0.027 0.000 0.913 79 D HN 0.384 nan 8.370 nan 0.000 0.523 80 H N -0.943 118.096 119.070 -0.052 0.000 2.862 80 H HA -0.166 4.389 4.556 -0.000 0.000 0.290 80 H C 1.007 176.308 175.328 -0.045 0.000 1.211 80 H CA 0.228 56.245 56.048 -0.051 0.000 1.140 80 H CB -0.744 28.994 29.762 -0.038 0.000 1.341 80 H HN 0.198 nan 8.280 nan 0.000 0.392 81 R N 0.017 120.543 120.500 0.043 0.000 2.300 81 R HA 0.399 4.738 4.340 -0.000 0.000 0.199 81 R C 0.613 176.893 176.300 -0.033 0.000 0.920 81 R CA 0.762 56.866 56.100 0.007 0.000 1.046 81 R CB 0.888 31.191 30.300 0.006 0.000 0.984 81 R HN 0.225 nan 8.270 nan 0.000 0.493 82 A N 0.025 122.805 122.820 -0.068 0.000 2.486 82 A HA 0.309 4.628 4.320 -0.000 0.000 0.300 82 A C -0.628 176.851 177.584 -0.175 0.000 1.048 82 A CA -0.822 51.149 52.037 -0.110 0.000 0.696 82 A CB 1.623 20.559 19.000 -0.107 0.000 1.278 82 A HN -0.061 nan 8.150 nan 0.000 0.405 83 D N 0.428 120.700 120.400 -0.214 0.000 2.216 83 D HA 0.172 4.811 4.640 -0.000 0.000 0.208 83 D C 0.276 176.394 176.300 -0.303 0.000 0.960 83 D CA 1.293 55.116 54.000 -0.295 0.000 0.861 83 D CB 0.281 40.852 40.800 -0.382 0.000 0.985 83 D HN 0.486 nan 8.370 nan 0.000 0.493 84 L N -0.265 120.793 121.223 -0.274 0.000 2.376 84 L HA 0.657 4.997 4.340 -0.000 0.000 0.258 84 L C -0.943 175.822 176.870 -0.175 0.000 1.013 84 L CA -1.150 53.547 54.840 -0.237 0.000 0.822 84 L CB 2.445 44.334 42.059 -0.283 0.000 1.388 84 L HN -0.257 nan 8.230 nan 0.000 0.413 85 A N 1.653 124.393 122.820 -0.134 0.000 2.340 85 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 85 A C -1.004 176.557 177.584 -0.039 0.000 1.195 85 A CA -0.429 51.548 52.037 -0.100 0.000 0.769 85 A CB 1.225 20.165 19.000 -0.099 0.000 1.163 85 A HN 0.347 nan 8.150 nan 0.000 0.472 86 V N 2.137 122.011 119.914 -0.067 0.000 2.326 86 V HA 0.793 4.912 4.120 -0.000 0.000 0.281 86 V C 0.345 176.414 176.094 -0.041 0.000 1.015 86 V CA 0.554 62.831 62.300 -0.039 0.000 0.823 86 V CB 0.300 32.047 31.823 -0.126 0.000 1.009 86 V HN 1.490 nan 8.190 nan 0.000 0.436 87 A N 6.502 129.347 122.820 0.040 0.000 2.438 87 A HA 0.824 5.144 4.320 -0.000 0.000 0.301 87 A C -3.050 174.433 177.584 -0.168 0.000 1.101 87 A CA -0.824 51.181 52.037 -0.052 0.000 0.621 87 A CB 1.301 20.248 19.000 -0.088 0.000 1.350 87 A HN 0.425 nan 8.150 nan 0.000 0.496 88 P HA 0.341 nan 4.420 nan 0.000 0.225 88 P C -0.995 175.822 177.300 -0.804 0.000 1.813 88 P CA 0.153 62.430 63.100 -1.372 0.000 1.013 88 P CB -0.263 30.390 31.700 -1.745 0.000 1.961 89 L N 2.469 123.497 121.223 -0.325 0.000 2.262 89 L HA 0.344 4.684 4.340 -0.000 0.000 0.288 89 L C 0.037 176.973 176.870 0.110 0.000 1.035 89 L CA 0.023 54.898 54.840 0.059 0.000 0.820 89 L CB 0.836 43.047 42.059 0.254 0.000 1.204 89 L HN -0.027 nan 8.230 nan 0.000 0.424 90 T N 6.344 120.959 114.554 0.101 0.000 2.888 90 T HA 0.292 4.642 4.350 -0.000 0.000 0.301 90 T C 0.633 175.203 174.700 -0.216 0.000 1.001 90 T CA 0.110 62.228 62.100 0.030 0.000 1.147 90 T CB 0.035 68.910 68.868 0.012 0.000 0.931 90 T HN 0.405 nan 8.240 nan 0.000 0.541 91 I N 4.797 125.052 120.570 -0.526 0.000 2.406 91 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 91 I C 1.236 177.148 176.117 -0.341 0.000 1.101 91 I CA -0.130 60.627 61.300 -0.905 0.000 1.334 91 I CB -0.194 37.314 38.000 -0.820 0.000 1.421 91 I HN 0.709 nan 8.210 nan 0.000 0.513 92 T N 2.018 116.493 114.554 -0.131 0.000 2.942 92 T HA 0.242 4.591 4.350 -0.000 0.000 0.289 92 T C 0.759 175.538 174.700 0.131 0.000 1.044 92 T CA -0.632 61.493 62.100 0.042 0.000 1.023 92 T CB 1.526 70.465 68.868 0.118 0.000 1.123 92 T HN 0.451 nan 8.240 nan 0.000 0.512 93 Y N 2.176 122.500 120.300 0.041 0.000 2.097 93 Y HA -0.154 4.396 4.550 -0.000 0.000 0.282 93 Y C 2.296 178.256 175.900 0.100 0.000 1.152 93 Y CA 2.590 60.723 58.100 0.056 0.000 1.136 93 Y CB -0.988 37.495 38.460 0.039 0.000 0.975 93 Y HN 0.482 nan 8.280 nan 0.000 0.498 94 V N -0.625 119.300 119.914 0.017 0.000 2.407 94 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 94 V C 2.254 178.396 176.094 0.081 0.000 1.055 94 V CA 2.143 64.448 62.300 0.009 0.000 1.049 94 V CB -0.922 31.056 31.823 0.260 0.000 0.662 94 V HN 0.317 nan 8.190 nan 0.000 0.455 95 R N 0.362 120.937 120.500 0.125 0.000 2.093 95 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 95 R C 2.376 178.666 176.300 -0.016 0.000 1.101 95 R CA 1.320 57.415 56.100 -0.008 0.000 0.979 95 R CB -0.336 30.101 30.300 0.228 0.000 0.877 95 R HN 0.566 nan 8.270 nan 0.000 0.441 96 E N 1.312 121.591 120.200 0.131 0.000 2.333 96 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 96 E C 1.223 177.801 176.600 -0.038 0.000 1.007 96 E CA 1.312 57.795 56.400 0.139 0.000 0.845 96 E CB 0.122 29.916 29.700 0.155 0.000 0.766 96 E HN 0.151 nan 8.360 nan 0.000 0.507 97 K N -0.655 119.670 120.400 -0.125 0.000 2.155 97 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 97 K C 1.762 178.272 176.600 -0.150 0.000 1.052 97 K CA 1.289 57.491 56.287 -0.142 0.000 0.948 97 K CB 0.256 32.650 32.500 -0.176 0.000 0.728 97 K HN 0.222 nan 8.250 nan 0.000 0.448 98 V N -1.124 118.640 119.914 -0.249 0.000 3.660 98 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 98 V C 0.602 176.498 176.094 -0.330 0.000 1.317 98 V CA -0.252 61.853 62.300 -0.326 0.000 1.097 98 V CB -0.658 30.813 31.823 -0.586 0.000 0.863 98 V HN 0.168 nan 8.190 nan 0.000 0.438 99 I N -3.541 116.835 120.570 -0.323 0.000 3.195 99 I HA 0.701 4.871 4.170 -0.000 0.000 0.313 99 I C -1.806 174.151 176.117 -0.267 0.000 1.237 99 I CA -0.797 60.304 61.300 -0.331 0.000 0.963 99 I CB 2.325 40.028 38.000 -0.496 0.000 1.278 99 I HN -0.233 nan 8.210 nan 0.000 0.460 100 D N 2.997 123.257 120.400 -0.232 0.000 2.412 100 D HA 0.445 5.084 4.640 -0.000 0.000 0.224 100 D C -1.007 175.223 176.300 -0.117 0.000 1.093 100 D CA 0.205 54.136 54.000 -0.115 0.000 0.850 100 D CB 1.031 41.796 40.800 -0.059 0.000 1.046 100 D HN 0.250 nan 8.370 nan 0.000 0.507 101 F N 1.218 121.151 119.950 -0.028 0.000 2.384 101 F HA 0.162 4.689 4.527 -0.000 0.000 0.338 101 F C 1.651 177.460 175.800 0.015 0.000 1.103 101 F CA -0.526 57.470 58.000 -0.007 0.000 1.157 101 F CB 0.941 39.934 39.000 -0.010 0.000 1.167 101 F HN 0.124 nan 8.300 nan 0.000 0.529 102 S N 2.675 118.549 115.700 0.290 0.000 2.641 102 S HA 0.385 4.855 4.470 -0.000 0.000 0.261 102 S C -0.151 174.552 174.600 0.171 0.000 1.257 102 S CA -0.951 57.366 58.200 0.194 0.000 0.983 102 S CB 0.597 63.919 63.200 0.204 0.000 0.990 102 S HN 0.550 nan 8.310 nan 0.000 0.572 103 K N 1.096 121.570 120.400 0.123 0.000 2.168 103 K HA 0.319 4.639 4.320 -0.000 0.000 0.258 103 K C -2.603 174.038 176.600 0.068 0.000 1.010 103 K CA -1.849 54.480 56.287 0.070 0.000 0.929 103 K CB -0.104 32.431 32.500 0.059 0.000 0.998 103 K HN 0.416 nan 8.250 nan 0.000 0.479 104 P HA -0.110 nan 4.420 nan 0.000 0.262 104 P C -0.269 177.035 177.300 0.006 0.000 1.182 104 P CA 0.435 63.465 63.100 -0.117 0.000 0.761 104 P CB 0.075 31.679 31.700 -0.159 0.000 0.795 105 F N 1.475 121.487 119.950 0.103 0.000 2.695 105 F HA 0.524 5.051 4.527 -0.000 0.000 0.303 105 F C 0.377 176.266 175.800 0.148 0.000 1.091 105 F CA -0.354 57.733 58.000 0.146 0.000 1.300 105 F CB 0.089 39.213 39.000 0.208 0.000 1.071 105 F HN 0.115 nan 8.300 nan 0.000 0.578 106 M N 0.965 120.484 119.600 -0.135 0.000 2.294 106 M HA 0.394 4.874 4.480 -0.000 0.000 0.280 106 M C -1.675 174.437 176.300 -0.313 0.000 1.085 106 M CA -0.113 55.113 55.300 -0.124 0.000 0.969 106 M CB 1.972 34.555 32.600 -0.027 0.000 1.770 106 M HN -0.052 nan 8.290 nan 0.000 0.485 107 T N 5.832 120.242 114.554 -0.239 0.000 2.867 107 T HA 0.856 5.205 4.350 -0.000 0.000 0.282 107 T C -0.510 174.014 174.700 -0.294 0.000 1.000 107 T CA -0.543 61.395 62.100 -0.271 0.000 1.042 107 T CB 1.103 69.866 68.868 -0.174 0.000 0.973 107 T HN 0.663 nan 8.240 nan 0.000 0.465 108 L N 0.051 121.074 121.223 -0.335 0.000 2.852 108 L HA 1.047 5.387 4.340 -0.000 0.000 0.268 108 L C -0.477 176.235 176.870 -0.263 0.000 1.033 108 L CA -1.129 53.536 54.840 -0.292 0.000 1.029 108 L CB 1.133 42.971 42.059 -0.368 0.000 1.598 108 L HN 0.808 nan 8.230 nan 0.000 0.358 109 G N -0.423 108.240 108.800 -0.228 0.000 2.523 109 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 109 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 109 G C -1.707 173.069 174.900 -0.206 0.000 1.450 109 G CA -0.891 44.069 45.100 -0.234 0.000 0.790 109 G HN 0.668 nan 8.290 nan 0.000 0.496 110 I N 0.996 121.401 120.570 -0.274 0.000 2.634 110 I HA 0.467 4.637 4.170 -0.000 0.000 0.284 110 I C 0.796 176.827 176.117 -0.144 0.000 1.124 110 I CA 0.360 61.527 61.300 -0.221 0.000 1.417 110 I CB 1.474 39.255 38.000 -0.364 0.000 1.396 110 I HN 0.448 nan 8.210 nan 0.000 0.571 111 S N 5.349 121.013 115.700 -0.059 0.000 2.819 111 S HA 0.675 5.145 4.470 -0.000 0.000 0.299 111 S C -0.989 173.615 174.600 0.008 0.000 1.192 111 S CA -0.659 57.525 58.200 -0.026 0.000 0.847 111 S CB 1.239 64.432 63.200 -0.012 0.000 1.224 111 S HN 0.379 nan 8.310 nan 0.000 0.537 112 I N 2.340 122.917 120.570 0.012 0.000 2.378 112 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 112 I C -1.052 175.101 176.117 0.060 0.000 0.992 112 I CA -0.691 60.616 61.300 0.012 0.000 1.154 112 I CB 1.706 39.684 38.000 -0.037 0.000 1.315 112 I HN 0.380 nan 8.210 nan 0.000 0.448 113 L N 8.206 129.481 121.223 0.088 0.000 2.272 113 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 113 L C -1.262 175.741 176.870 0.222 0.000 1.032 113 L CA 0.136 55.059 54.840 0.139 0.000 0.810 113 L CB 0.622 42.767 42.059 0.143 0.000 1.205 113 L HN 0.497 nan 8.230 nan 0.000 0.422 114 Y N 3.775 124.098 120.300 0.038 0.000 2.840 114 Y HA 0.568 5.118 4.550 -0.000 0.000 0.324 114 Y C -0.553 175.372 175.900 0.041 0.000 1.378 114 Y CA -1.388 56.734 58.100 0.037 0.000 1.077 114 Y CB 1.315 39.782 38.460 0.011 0.000 1.361 114 Y HN 0.565 nan 8.280 nan 0.000 0.459 115 R N 2.028 122.180 120.500 -0.581 0.000 2.560 115 R HA 0.328 4.668 4.340 -0.000 0.000 0.270 115 R C -0.214 175.941 176.300 -0.242 0.000 1.074 115 R CA -0.845 55.011 56.100 -0.405 0.000 1.140 115 R CB 0.640 30.631 30.300 -0.515 0.000 1.073 115 R HN 0.429 nan 8.270 nan 0.000 0.527 116 K N 0.334 120.661 120.400 -0.121 0.000 2.136 116 K HA 0.088 4.408 4.320 -0.000 0.000 0.237 116 K C 0.579 177.144 176.600 -0.058 0.000 1.048 116 K CA 0.373 56.627 56.287 -0.054 0.000 0.880 116 K CB 0.337 32.818 32.500 -0.031 0.000 1.105 116 K HN 0.867 nan 8.250 nan 0.000 0.507 117 G N 1.552 110.340 108.800 -0.020 0.000 2.386 117 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.295 117 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.295 117 G C -0.205 174.691 174.900 -0.007 0.000 0.979 117 G CA 0.904 45.997 45.100 -0.011 0.000 1.193 117 G HN 0.414 nan 8.290 nan 0.000 0.508 118 T N 0.092 114.659 114.554 0.022 0.000 2.901 118 T HA 0.700 5.050 4.350 -0.000 0.000 0.293 118 T C -1.188 173.560 174.700 0.080 0.000 1.084 118 T CA -0.302 61.838 62.100 0.066 0.000 1.008 118 T CB 2.451 71.399 68.868 0.133 0.000 1.170 118 T HN 0.085 nan 8.240 nan 0.000 0.509 119 P HA 0.312 nan 4.420 nan 0.000 0.267 119 P C -0.135 177.196 177.300 0.052 0.000 1.289 119 P CA -0.038 63.096 63.100 0.056 0.000 0.866 119 P CB 0.375 32.101 31.700 0.043 0.000 1.309 120 I N 1.603 122.224 120.570 0.084 0.000 2.471 120 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 120 I C 0.750 176.883 176.117 0.026 0.000 1.079 120 I CA 0.591 61.904 61.300 0.022 0.000 1.398 120 I CB 0.675 38.653 38.000 -0.036 0.000 1.403 120 I HN -0.086 nan 8.210 nan 0.000 0.530 121 D N 2.825 123.221 120.400 -0.007 0.000 2.525 121 D HA 0.109 4.749 4.640 -0.000 0.000 0.231 121 D C -0.017 176.275 176.300 -0.013 0.000 1.216 121 D CA 0.133 54.135 54.000 0.002 0.000 0.813 121 D CB 0.710 41.514 40.800 0.007 0.000 1.108 121 D HN 0.629 nan 8.370 nan 0.000 0.524 122 S N -1.819 113.859 115.700 -0.038 0.000 2.636 122 S HA 0.593 5.063 4.470 -0.000 0.000 0.266 122 S C 0.832 175.393 174.600 -0.065 0.000 1.147 122 S CA -0.213 57.967 58.200 -0.033 0.000 0.815 122 S CB 0.731 63.922 63.200 -0.015 0.000 1.119 122 S HN -0.084 nan 8.310 nan 0.000 0.470 123 A N 0.813 123.620 122.820 -0.022 0.000 1.933 123 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 123 A C 1.679 179.226 177.584 -0.062 0.000 1.175 123 A CA 2.360 54.381 52.037 -0.027 0.000 0.628 123 A CB -1.601 17.498 19.000 0.165 0.000 0.814 123 A HN 1.001 nan 8.150 nan 0.000 0.444 124 D N -0.111 120.274 120.400 -0.025 0.000 2.158 124 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 124 D C 1.179 177.430 176.300 -0.082 0.000 0.995 124 D CA 1.693 55.665 54.000 -0.046 0.000 0.846 124 D CB -0.146 40.632 40.800 -0.036 0.000 0.941 124 D HN 0.400 nan 8.370 nan 0.000 0.456 125 D N -0.392 119.952 120.400 -0.093 0.000 2.117 125 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 125 D C 2.175 178.376 176.300 -0.165 0.000 0.987 125 D CA 0.591 54.528 54.000 -0.105 0.000 0.829 125 D CB -0.274 40.470 40.800 -0.092 0.000 0.961 125 D HN 0.323 nan 8.370 nan 0.000 0.460 126 L N 0.383 121.451 121.223 -0.260 0.000 2.056 126 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 126 L C 2.396 179.026 176.870 -0.399 0.000 1.078 126 L CA 1.021 55.608 54.840 -0.422 0.000 0.749 126 L CB -0.342 41.287 42.059 -0.716 0.000 0.901 126 L HN -0.010 nan 8.230 nan 0.000 0.433 127 A N 0.455 123.094 122.820 -0.302 0.000 2.015 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 127 A C 2.125 179.668 177.584 -0.069 0.000 1.163 127 A CA 1.502 53.452 52.037 -0.144 0.000 0.646 127 A CB -0.344 18.628 19.000 -0.047 0.000 0.806 127 A HN 0.464 nan 8.150 nan 0.000 0.448 128 K N -0.236 120.116 120.400 -0.081 0.000 2.446 128 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 128 K C 0.034 176.605 176.600 -0.048 0.000 1.027 128 K CA 0.119 56.377 56.287 -0.048 0.000 1.166 128 K CB -0.003 32.472 32.500 -0.042 0.000 0.869 128 K HN 0.612 nan 8.250 nan 0.000 0.504 129 Q N -1.551 118.207 119.800 -0.069 0.000 2.991 129 Q HA 0.311 4.651 4.340 -0.000 0.000 0.322 129 Q C 0.262 176.214 176.000 -0.080 0.000 0.978 129 Q CA -0.913 54.856 55.803 -0.057 0.000 0.787 129 Q CB 1.305 30.010 28.738 -0.056 0.000 1.492 129 Q HN -0.091 nan 8.270 nan 0.000 0.498 130 T N -2.496 112.025 114.554 -0.055 0.000 3.092 130 T HA 0.274 4.624 4.350 -0.000 0.000 0.273 130 T C 0.469 175.173 174.700 0.007 0.000 0.898 130 T CA 0.242 62.310 62.100 -0.054 0.000 0.868 130 T CB 0.113 69.000 68.868 0.033 0.000 1.228 130 T HN 0.520 nan 8.240 nan 0.000 0.555 131 K N 0.783 121.193 120.400 0.016 0.000 2.057 131 K HA 0.197 4.517 4.320 -0.000 0.000 0.206 131 K C 0.398 177.041 176.600 0.071 0.000 1.050 131 K CA 0.882 57.200 56.287 0.051 0.000 0.935 131 K CB 0.027 32.555 32.500 0.046 0.000 0.715 131 K HN 0.430 nan 8.250 nan 0.000 0.439 132 I N 2.187 122.783 120.570 0.043 0.000 2.352 132 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 132 I C 0.423 176.582 176.117 0.069 0.000 1.036 132 I CA -0.243 61.100 61.300 0.071 0.000 1.336 132 I CB 0.869 38.872 38.000 0.006 0.000 1.407 132 I HN 0.108 nan 8.210 nan 0.000 0.497 133 E N 5.747 126.044 120.200 0.161 0.000 2.349 133 E HA 0.365 4.715 4.350 -0.000 0.000 0.262 133 E C -1.446 175.189 176.600 0.057 0.000 1.088 133 E CA -0.222 56.306 56.400 0.213 0.000 0.899 133 E CB 1.527 31.451 29.700 0.373 0.000 1.044 133 E HN 0.511 nan 8.360 nan 0.000 0.420 134 Y N -1.996 118.287 120.300 -0.027 0.000 2.592 134 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 134 Y C -0.380 175.425 175.900 -0.159 0.000 1.136 134 Y CA -0.760 57.090 58.100 -0.415 0.000 1.042 134 Y CB 1.135 39.380 38.460 -0.358 0.000 1.325 134 Y HN 0.592 nan 8.280 nan 0.000 0.457 135 G N 0.207 108.938 108.800 -0.115 0.000 2.500 135 G HA2 0.836 4.795 3.960 -0.000 0.000 0.299 135 G HA3 0.836 4.795 3.960 -0.000 0.000 0.299 135 G C -1.874 173.088 174.900 0.104 0.000 1.242 135 G CA -0.331 44.820 45.100 0.085 0.000 0.859 135 G HN 1.542 nan 8.290 nan 0.000 0.481 136 A N -1.661 121.262 122.820 0.172 0.000 2.568 136 A HA 0.779 5.098 4.320 -0.000 0.000 0.291 136 A C -1.124 176.569 177.584 0.183 0.000 1.159 136 A CA -0.391 51.748 52.037 0.169 0.000 0.679 136 A CB 0.982 20.074 19.000 0.153 0.000 1.285 136 A HN 1.518 nan 8.150 nan 0.000 0.428 137 V N 1.889 121.896 119.914 0.155 0.000 2.508 137 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 137 V C 1.070 177.246 176.094 0.136 0.000 1.041 137 V CA -0.061 62.319 62.300 0.135 0.000 1.016 137 V CB 0.711 32.600 31.823 0.110 0.000 0.984 137 V HN 0.850 nan 8.190 nan 0.000 0.478 138 R N 4.401 124.980 120.500 0.132 0.000 2.585 138 R HA -0.017 4.323 4.340 -0.000 0.000 0.275 138 R C 0.447 176.823 176.300 0.127 0.000 1.018 138 R CA 0.332 56.513 56.100 0.136 0.000 1.072 138 R CB -0.002 30.365 30.300 0.111 0.000 0.953 138 R HN 0.893 nan 8.270 nan 0.000 0.419 139 D N 0.837 121.313 120.400 0.127 0.000 3.039 139 D HA -0.167 4.473 4.640 -0.000 0.000 0.222 139 D C 0.142 176.508 176.300 0.111 0.000 1.179 139 D CA 1.616 55.682 54.000 0.110 0.000 0.880 139 D CB -1.183 39.679 40.800 0.104 0.000 1.115 139 D HN 0.758 nan 8.370 nan 0.000 0.416 140 G N -0.362 108.493 108.800 0.091 0.000 2.535 140 G HA2 0.416 4.376 3.960 -0.000 0.000 0.303 140 G HA3 0.416 4.376 3.960 -0.000 0.000 0.303 140 G C 1.105 176.030 174.900 0.041 0.000 1.237 140 G CA 0.246 45.365 45.100 0.031 0.000 0.986 140 G HN 0.135 nan 8.290 nan 0.000 0.494 141 S N -1.299 114.403 115.700 0.003 0.000 2.474 141 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 141 S C 1.937 176.575 174.600 0.064 0.000 0.997 141 S CA 1.739 59.962 58.200 0.038 0.000 0.949 141 S CB -0.285 62.923 63.200 0.013 0.000 0.766 141 S HN 0.445 nan 8.310 nan 0.000 0.517 142 T N 2.338 116.933 114.554 0.068 0.000 2.770 142 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 142 T C 1.733 176.612 174.700 0.297 0.000 1.039 142 T CA 1.290 63.475 62.100 0.142 0.000 1.142 142 T CB -0.352 68.593 68.868 0.129 0.000 0.868 142 T HN 0.399 nan 8.240 nan 0.000 0.435 143 M N 1.095 120.826 119.600 0.219 0.000 2.159 143 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 143 M C 2.072 178.382 176.300 0.017 0.000 1.063 143 M CA 1.540 56.965 55.300 0.209 0.000 1.110 143 M CB -0.566 32.149 32.600 0.191 0.000 1.374 143 M HN 0.181 nan 8.290 nan 0.000 0.411 144 T N 0.634 115.196 114.554 0.015 0.000 2.833 144 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 144 T C 1.282 175.919 174.700 -0.104 0.000 1.054 144 T CA 1.502 63.558 62.100 -0.074 0.000 1.135 144 T CB -0.533 68.341 68.868 0.010 0.000 0.869 144 T HN 0.513 nan 8.240 nan 0.000 0.466 145 F N 1.119 120.976 119.950 -0.156 0.000 2.102 145 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 145 F C 1.668 177.247 175.800 -0.369 0.000 1.105 145 F CA 1.174 59.017 58.000 -0.260 0.000 1.239 145 F CB -0.483 38.319 39.000 -0.330 0.000 0.991 145 F HN 0.099 nan 8.300 nan 0.000 0.474 146 F N 0.908 120.724 119.950 -0.222 0.000 2.146 146 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 146 F C 2.560 177.904 175.800 -0.760 0.000 1.096 146 F CA 1.824 59.633 58.000 -0.319 0.000 1.275 146 F CB -0.807 38.218 39.000 0.042 0.000 1.008 146 F HN -0.096 nan 8.300 nan 0.000 0.480 147 K N 0.363 120.103 120.400 -1.099 0.000 2.063 147 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 147 K C 1.586 177.764 176.600 -0.705 0.000 1.048 147 K CA 1.362 56.668 56.287 -1.635 0.000 0.928 147 K CB 0.070 31.860 32.500 -1.182 0.000 0.713 147 K HN -0.006 nan 8.250 nan 0.000 0.442 148 K N 0.585 120.703 120.400 -0.469 0.000 2.374 148 K HA 0.090 4.409 4.320 -0.000 0.000 0.196 148 K C 0.627 177.045 176.600 -0.302 0.000 1.023 148 K CA 0.033 56.146 56.287 -0.290 0.000 1.103 148 K CB 0.584 32.966 32.500 -0.197 0.000 0.848 148 K HN 0.029 nan 8.250 nan 0.000 0.528 149 S N 1.279 116.719 115.700 -0.433 0.000 2.573 149 S HA 0.064 4.533 4.470 -0.000 0.000 0.277 149 S C 0.926 175.411 174.600 -0.191 0.000 1.346 149 S CA 0.076 58.023 58.200 -0.421 0.000 1.034 149 S CB 0.566 63.400 63.200 -0.611 0.000 0.879 149 S HN 0.085 nan 8.310 nan 0.000 0.528 150 K N 2.353 122.664 120.400 -0.148 0.000 2.402 150 K HA 0.210 4.529 4.320 -0.000 0.000 0.203 150 K C -0.304 176.254 176.600 -0.069 0.000 1.077 150 K CA -0.098 56.141 56.287 -0.080 0.000 1.051 150 K CB 0.108 32.563 32.500 -0.075 0.000 0.907 150 K HN 0.488 nan 8.250 nan 0.000 0.554 151 I N 2.641 123.159 120.570 -0.087 0.000 2.587 151 I HA -0.115 4.054 4.170 -0.000 0.000 0.284 151 I C 1.473 177.508 176.117 -0.136 0.000 1.134 151 I CA 0.421 61.639 61.300 -0.138 0.000 1.410 151 I CB 0.980 38.843 38.000 -0.228 0.000 1.392 151 I HN 0.072 nan 8.210 nan 0.000 0.545 152 S N 2.960 118.592 115.700 -0.114 0.000 2.381 152 S HA -0.279 4.191 4.470 -0.000 0.000 0.230 152 S C 1.906 176.471 174.600 -0.059 0.000 1.052 152 S CA 2.207 60.369 58.200 -0.064 0.000 1.068 152 S CB -0.727 62.438 63.200 -0.058 0.000 0.918 152 S HN 0.814 nan 8.310 nan 0.000 0.448 153 T N 1.156 115.603 114.554 -0.178 0.000 2.746 153 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 153 T C 1.490 176.236 174.700 0.077 0.000 1.039 153 T CA 1.514 63.534 62.100 -0.134 0.000 1.142 153 T CB -0.469 68.223 68.868 -0.294 0.000 0.866 153 T HN 0.470 nan 8.240 nan 0.000 0.444 154 Y N 1.538 121.919 120.300 0.136 0.000 2.457 154 Y HA 0.135 4.684 4.550 -0.000 0.000 0.292 154 Y C 2.331 178.411 175.900 0.299 0.000 1.125 154 Y CA -0.431 57.818 58.100 0.248 0.000 1.254 154 Y CB -0.680 37.764 38.460 -0.026 0.000 1.012 154 Y HN 0.382 nan 8.280 nan 0.000 0.555 155 E N 0.065 120.437 120.200 0.287 0.000 2.107 155 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 155 E C 2.004 178.798 176.600 0.322 0.000 0.982 155 E CA 0.726 57.292 56.400 0.277 0.000 0.809 155 E CB 0.101 29.890 29.700 0.149 0.000 0.756 155 E HN 0.271 nan 8.360 nan 0.000 0.459 156 K N 0.609 121.164 120.400 0.258 0.000 2.001 156 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 156 K C 2.119 178.917 176.600 0.330 0.000 1.048 156 K CA 1.132 57.559 56.287 0.232 0.000 0.932 156 K CB -0.412 32.183 32.500 0.159 0.000 0.715 156 K HN 0.188 nan 8.250 nan 0.000 0.437 157 M N -0.320 119.527 119.600 0.412 0.000 2.144 157 M HA -0.201 4.278 4.480 -0.000 0.000 0.260 157 M C 2.151 178.771 176.300 0.533 0.000 1.067 157 M CA 1.583 57.199 55.300 0.527 0.000 1.095 157 M CB -0.381 32.495 32.600 0.460 0.000 1.365 157 M HN 0.359 nan 8.290 nan 0.000 0.406 158 W N 1.024 122.518 121.300 0.324 0.000 2.355 158 W HA -0.216 4.443 4.660 -0.000 0.000 0.309 158 W C 2.301 178.914 176.519 0.156 0.000 1.206 158 W CA 1.288 58.773 57.345 0.233 0.000 1.284 158 W CB -0.157 29.451 29.460 0.246 0.000 1.145 158 W HN 0.243 nan 8.180 nan 0.000 0.502 159 A N 0.595 123.469 122.820 0.091 0.000 1.892 159 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 159 A C 1.833 179.335 177.584 -0.137 0.000 1.188 159 A CA 1.947 53.924 52.037 -0.100 0.000 0.631 159 A CB -1.644 17.387 19.000 0.052 0.000 0.822 159 A HN 0.506 nan 8.150 nan 0.000 0.447 160 F N -0.137 119.737 119.950 -0.127 0.000 2.186 160 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 160 F C 2.289 177.894 175.800 -0.325 0.000 1.090 160 F CA 1.918 59.792 58.000 -0.209 0.000 1.307 160 F CB -0.208 38.665 39.000 -0.211 0.000 1.019 160 F HN 0.157 nan 8.300 nan 0.000 0.489 161 M N -0.324 119.139 119.600 -0.229 0.000 2.099 161 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 161 M C 2.219 178.219 176.300 -0.500 0.000 1.067 161 M CA 1.915 57.029 55.300 -0.311 0.000 1.124 161 M CB -0.501 32.081 32.600 -0.031 0.000 1.353 161 M HN 0.281 nan 8.290 nan 0.000 0.410 162 S N -0.301 114.912 115.700 -0.812 0.000 2.603 162 S HA 0.037 4.507 4.470 -0.000 0.000 0.220 162 S C 0.882 175.199 174.600 -0.471 0.000 0.967 162 S CA -0.081 57.665 58.200 -0.757 0.000 0.920 162 S CB -0.791 61.709 63.200 -1.167 0.000 0.773 162 S HN 0.423 nan 8.310 nan 0.000 0.529 163 S N 1.303 116.730 115.700 -0.455 0.000 2.592 163 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 163 S C 0.207 174.619 174.600 -0.312 0.000 1.326 163 S CA -0.847 57.143 58.200 -0.351 0.000 1.024 163 S CB 0.210 63.191 63.200 -0.364 0.000 0.921 163 S HN 0.483 nan 8.310 nan 0.000 0.527 164 R N 0.909 121.274 120.500 -0.225 0.000 3.336 164 R HA -0.167 4.172 4.340 -0.000 0.000 0.260 164 R C -0.483 175.723 176.300 -0.157 0.000 1.032 164 R CA 0.621 56.613 56.100 -0.179 0.000 0.693 164 R CB -2.706 27.472 30.300 -0.202 0.000 1.134 164 R HN 0.853 nan 8.270 nan 0.000 0.433 165 Q N -0.616 119.100 119.800 -0.141 0.000 2.457 165 Q HA -0.297 4.043 4.340 -0.000 0.000 0.283 165 Q C -0.427 175.503 176.000 -0.117 0.000 1.234 165 Q CA 1.638 57.375 55.803 -0.111 0.000 0.877 165 Q CB -1.350 27.341 28.738 -0.077 0.000 1.250 165 Q HN 0.715 nan 8.270 nan 0.000 0.481 166 Q N -2.496 117.201 119.800 -0.171 0.000 2.468 166 Q HA -0.295 4.044 4.340 -0.000 0.000 0.289 166 Q C 0.680 176.610 176.000 -0.117 0.000 1.299 166 Q CA 0.705 56.411 55.803 -0.160 0.000 0.838 166 Q CB -2.098 26.588 28.738 -0.086 0.000 1.195 166 Q HN 0.796 nan 8.270 nan 0.000 0.456 167 S N -1.641 113.971 115.700 -0.146 0.000 2.481 167 S HA 0.091 4.560 4.470 -0.000 0.000 0.231 167 S C 1.761 176.313 174.600 -0.081 0.000 0.996 167 S CA 0.514 58.649 58.200 -0.108 0.000 0.942 167 S CB 0.215 63.343 63.200 -0.120 0.000 0.768 167 S HN 0.576 nan 8.310 nan 0.000 0.520 168 A N 0.899 123.655 122.820 -0.106 0.000 2.169 168 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 168 A C 0.869 178.548 177.584 0.158 0.000 1.153 168 A CA -0.018 52.036 52.037 0.029 0.000 0.756 168 A CB -0.324 18.603 19.000 -0.121 0.000 0.813 168 A HN 0.536 nan 8.150 nan 0.000 0.471 169 L N 0.517 121.782 121.223 0.069 0.000 2.379 169 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 169 L C 0.061 176.981 176.870 0.083 0.000 1.084 169 L CA -0.873 54.038 54.840 0.118 0.000 0.802 169 L CB 1.533 43.652 42.059 0.100 0.000 1.175 169 L HN 0.183 nan 8.230 nan 0.000 0.448 170 V N -0.620 119.358 119.914 0.106 0.000 3.019 170 V HA 0.436 4.556 4.120 -0.000 0.000 0.317 170 V C 0.451 176.588 176.094 0.072 0.000 1.094 170 V CA -0.849 61.486 62.300 0.058 0.000 1.000 170 V CB 1.902 33.757 31.823 0.053 0.000 1.060 170 V HN 0.672 nan 8.190 nan 0.000 0.443 171 K N 1.047 121.479 120.400 0.053 0.000 2.167 171 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 171 K C 0.337 176.985 176.600 0.080 0.000 1.052 171 K CA 1.456 57.781 56.287 0.062 0.000 0.956 171 K CB 0.065 32.591 32.500 0.043 0.000 0.735 171 K HN 1.049 nan 8.250 nan 0.000 0.451 172 N N -3.283 115.465 118.700 0.080 0.000 3.020 172 N HA 0.017 4.757 4.740 -0.000 0.000 0.248 172 N C 0.260 175.829 175.510 0.098 0.000 1.480 172 N CA -0.261 52.847 53.050 0.096 0.000 0.874 172 N CB 0.948 39.488 38.487 0.088 0.000 1.433 172 N HN -0.173 nan 8.380 nan 0.000 0.530 173 S N -1.155 114.610 115.700 0.108 0.000 2.382 173 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 173 S C 0.841 175.504 174.600 0.105 0.000 1.027 173 S CA 1.386 59.655 58.200 0.115 0.000 0.991 173 S CB -0.616 62.656 63.200 0.120 0.000 0.823 173 S HN 0.575 nan 8.310 nan 0.000 0.469 174 D N 1.467 121.920 120.400 0.088 0.000 2.117 174 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 174 D C 2.019 178.356 176.300 0.061 0.000 0.987 174 D CA 1.457 55.502 54.000 0.076 0.000 0.829 174 D CB -0.327 40.511 40.800 0.064 0.000 0.961 174 D HN 0.736 nan 8.370 nan 0.000 0.460 175 E N 0.377 120.608 120.200 0.051 0.000 2.107 175 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 175 E C 2.148 178.757 176.600 0.015 0.000 0.982 175 E CA 0.992 57.405 56.400 0.022 0.000 0.809 175 E CB -0.129 29.579 29.700 0.013 0.000 0.756 175 E HN 0.199 nan 8.360 nan 0.000 0.459 176 G N 1.392 110.230 108.800 0.063 0.000 2.418 176 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 176 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 176 G C 1.589 176.579 174.900 0.149 0.000 1.158 176 G CA 0.825 45.997 45.100 0.120 0.000 0.771 176 G HN 0.240 nan 8.290 nan 0.000 0.545 177 I N 0.151 120.797 120.570 0.127 0.000 2.226 177 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 177 I C 2.971 179.143 176.117 0.092 0.000 1.100 177 I CA 0.907 62.282 61.300 0.124 0.000 1.374 177 I CB -0.151 37.914 38.000 0.109 0.000 1.057 177 I HN 0.114 nan 8.210 nan 0.000 0.413 178 Q N 0.346 120.180 119.800 0.056 0.000 2.124 178 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 178 Q C 2.234 178.243 176.000 0.015 0.000 0.977 178 Q CA 1.341 57.162 55.803 0.031 0.000 0.850 178 Q CB -0.455 28.292 28.738 0.015 0.000 0.901 178 Q HN 0.471 nan 8.270 nan 0.000 0.429 179 R N 0.129 120.615 120.500 -0.024 0.000 2.092 179 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 179 R C 2.177 178.510 176.300 0.055 0.000 1.119 179 R CA 0.958 56.995 56.100 -0.106 0.000 0.970 179 R CB 0.058 30.095 30.300 -0.437 0.000 0.864 179 R HN 0.052 nan 8.270 nan 0.000 0.440 180 V N 1.131 121.162 119.914 0.195 0.000 2.358 180 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 180 V C 2.275 178.458 176.094 0.147 0.000 1.047 180 V CA 1.565 64.040 62.300 0.291 0.000 1.035 180 V CB -0.317 31.682 31.823 0.293 0.000 0.658 180 V HN 0.346 nan 8.190 nan 0.000 0.452 181 L N -0.412 120.866 121.223 0.092 0.000 2.093 181 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 181 L C 2.419 179.309 176.870 0.034 0.000 1.085 181 L CA 1.821 56.689 54.840 0.047 0.000 0.755 181 L CB -0.596 41.485 42.059 0.037 0.000 0.904 181 L HN 0.372 nan 8.230 nan 0.000 0.435 182 T N -2.284 112.293 114.554 0.038 0.000 3.039 182 T HA 0.024 4.374 4.350 -0.000 0.000 0.250 182 T C 0.865 175.588 174.700 0.039 0.000 1.052 182 T CA 0.864 62.980 62.100 0.027 0.000 1.125 182 T CB 0.107 68.983 68.868 0.012 0.000 0.908 182 T HN 0.458 nan 8.240 nan 0.000 0.473 183 T N -0.407 114.187 114.554 0.067 0.000 2.807 183 T HA 0.487 4.837 4.350 -0.000 0.000 0.277 183 T C -1.114 173.682 174.700 0.160 0.000 1.006 183 T CA -0.792 61.365 62.100 0.095 0.000 1.006 183 T CB 1.629 70.549 68.868 0.087 0.000 1.274 183 T HN -0.181 nan 8.240 nan 0.000 0.569 184 D N 0.603 121.116 120.400 0.187 0.000 2.631 184 D HA 0.253 4.893 4.640 -0.000 0.000 0.227 184 D C -1.431 175.088 176.300 0.366 0.000 1.146 184 D CA -0.260 53.892 54.000 0.254 0.000 1.009 184 D CB -0.922 39.996 40.800 0.196 0.000 1.057 184 D HN 0.495 nan 8.370 nan 0.000 0.509 185 Y N 1.127 121.580 120.300 0.255 0.000 2.425 185 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 185 Y C -1.200 174.883 175.900 0.305 0.000 0.969 185 Y CA -1.143 57.096 58.100 0.231 0.000 1.052 185 Y CB 1.597 40.151 38.460 0.156 0.000 1.215 185 Y HN 0.196 nan 8.280 nan 0.000 0.451 186 A N 5.774 128.421 122.820 -0.289 0.000 2.330 186 A HA 0.658 4.978 4.320 -0.000 0.000 0.327 186 A C -2.106 175.212 177.584 -0.442 0.000 1.155 186 A CA -0.681 51.225 52.037 -0.218 0.000 0.803 186 A CB 1.062 19.823 19.000 -0.398 0.000 1.208 186 A HN 0.723 nan 8.150 nan 0.000 0.477 187 L N 3.180 124.344 121.223 -0.097 0.000 2.280 187 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 187 L C -0.855 176.030 176.870 0.025 0.000 1.023 187 L CA -0.250 54.592 54.840 0.003 0.000 0.819 187 L CB 0.958 43.150 42.059 0.221 0.000 1.212 187 L HN 0.629 nan 8.230 nan 0.000 0.420 188 L N 6.668 127.899 121.223 0.014 0.000 2.315 188 L HA 0.470 4.810 4.340 -0.000 0.000 0.283 188 L C 0.015 176.938 176.870 0.090 0.000 1.089 188 L CA 0.328 55.194 54.840 0.043 0.000 0.833 188 L CB 0.704 42.772 42.059 0.016 0.000 1.170 188 L HN 0.755 nan 8.230 nan 0.000 0.442 189 M N 2.244 121.891 119.600 0.079 0.000 2.578 189 M HA 0.360 4.840 4.480 -0.000 0.000 0.276 189 M C -1.229 175.102 176.300 0.052 0.000 1.245 189 M CA -0.621 54.729 55.300 0.082 0.000 0.871 189 M CB 2.549 35.216 32.600 0.111 0.000 1.722 189 M HN 0.424 nan 8.290 nan 0.000 0.473 190 E N 1.128 121.359 120.200 0.053 0.000 2.376 190 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 190 E C 0.880 177.519 176.600 0.064 0.000 1.009 190 E CA 0.370 56.785 56.400 0.024 0.000 0.902 190 E CB 0.789 30.516 29.700 0.046 0.000 0.972 190 E HN 0.774 nan 8.360 nan 0.000 0.439 191 S N 2.218 117.925 115.700 0.010 0.000 2.400 191 S HA -0.311 4.158 4.470 -0.000 0.000 0.234 191 S C 1.985 176.653 174.600 0.113 0.000 1.049 191 S CA 2.073 60.295 58.200 0.036 0.000 1.039 191 S CB -0.979 62.205 63.200 -0.027 0.000 0.856 191 S HN 0.745 nan 8.310 nan 0.000 0.465 192 T N 0.103 114.738 114.554 0.134 0.000 2.684 192 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 192 T C 2.020 177.030 174.700 0.517 0.000 1.036 192 T CA 1.736 64.014 62.100 0.298 0.000 1.148 192 T CB -1.135 67.955 68.868 0.371 0.000 0.863 192 T HN 0.423 nan 8.240 nan 0.000 0.436 193 S N 1.177 117.123 115.700 0.411 0.000 2.402 193 S HA 0.163 4.633 4.470 -0.000 0.000 0.229 193 S C 2.006 176.788 174.600 0.303 0.000 1.021 193 S CA 0.800 59.210 58.200 0.349 0.000 0.974 193 S CB -0.496 62.867 63.200 0.272 0.000 0.800 193 S HN 0.471 nan 8.310 nan 0.000 0.484 194 I N 1.342 122.056 120.570 0.240 0.000 2.286 194 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 194 I C 2.655 178.896 176.117 0.208 0.000 1.115 194 I CA 1.200 62.614 61.300 0.189 0.000 1.392 194 I CB -0.284 37.797 38.000 0.135 0.000 1.065 194 I HN 0.364 nan 8.210 nan 0.000 0.418 195 E N 0.452 120.810 120.200 0.264 0.000 2.110 195 E HA -0.291 4.058 4.350 -0.000 0.000 0.193 195 E C 2.225 179.035 176.600 0.349 0.000 0.988 195 E CA 1.322 57.894 56.400 0.286 0.000 0.804 195 E CB -0.140 29.745 29.700 0.309 0.000 0.745 195 E HN 0.480 nan 8.360 nan 0.000 0.458 196 Y N 0.572 121.028 120.300 0.260 0.000 2.181 196 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 196 Y C 1.954 177.862 175.900 0.013 0.000 1.146 196 Y CA 1.501 59.606 58.100 0.007 0.000 1.164 196 Y CB -0.230 38.067 38.460 -0.271 0.000 0.982 196 Y HN -0.095 nan 8.280 nan 0.000 0.515 197 V N -0.157 119.814 119.914 0.095 0.000 2.255 197 V HA -0.306 3.814 4.120 -0.000 0.000 0.243 197 V C 2.576 178.660 176.094 -0.017 0.000 1.038 197 V CA 2.509 64.815 62.300 0.010 0.000 1.008 197 V CB -1.527 30.356 31.823 0.101 0.000 0.645 197 V HN 0.634 nan 8.190 nan 0.000 0.449 198 T N -1.536 113.043 114.554 0.041 0.000 2.778 198 T HA -0.315 4.034 4.350 -0.000 0.000 0.269 198 T C 1.733 176.436 174.700 0.006 0.000 1.050 198 T CA 1.771 63.891 62.100 0.033 0.000 1.137 198 T CB -0.437 68.466 68.868 0.060 0.000 0.860 198 T HN 0.538 nan 8.240 nan 0.000 0.468 199 Q N 0.302 120.099 119.800 -0.006 0.000 2.297 199 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 199 Q C 2.373 178.328 176.000 -0.075 0.000 0.962 199 Q CA 0.784 56.574 55.803 -0.022 0.000 0.879 199 Q CB 0.036 28.772 28.738 -0.004 0.000 0.947 199 Q HN 0.601 nan 8.270 nan 0.000 0.462 200 R N -0.397 120.025 120.500 -0.131 0.000 2.307 200 R HA 0.121 4.461 4.340 -0.000 0.000 0.200 200 R C 0.388 176.639 176.300 -0.082 0.000 0.893 200 R CA 0.012 56.027 56.100 -0.142 0.000 1.042 200 R CB 0.560 30.705 30.300 -0.259 0.000 1.059 200 R HN -0.051 nan 8.270 nan 0.000 0.530 201 N N 0.306 118.973 118.700 -0.056 0.000 2.617 201 N HA 0.078 4.818 4.740 -0.000 0.000 0.263 201 N C 0.014 175.515 175.510 -0.015 0.000 1.074 201 N CA -0.283 52.750 53.050 -0.029 0.000 0.841 201 N CB 1.090 39.568 38.487 -0.017 0.000 1.221 201 N HN 0.011 nan 8.380 nan 0.000 0.529 202 c N 1.396 119.987 118.600 -0.015 0.000 2.430 202 c HA 0.025 4.595 4.570 -0.000 0.000 0.288 202 c C 1.965 176.049 174.090 -0.010 0.000 1.448 202 c CA 0.068 56.392 56.329 -0.009 0.000 1.784 202 c CB -0.999 41.505 42.510 -0.009 0.000 1.776 202 c HN 0.642 nan 8.230 nan 0.000 0.547 203 N N 0.771 119.463 118.700 -0.013 0.000 2.494 203 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 203 N C 0.348 175.842 175.510 -0.026 0.000 1.076 203 N CA 0.731 53.768 53.050 -0.021 0.000 0.908 203 N CB 0.213 38.688 38.487 -0.021 0.000 0.967 203 N HN 0.523 nan 8.380 nan 0.000 0.449 204 L N -1.003 120.215 121.223 -0.008 0.000 2.303 204 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 204 L C 0.288 177.172 176.870 0.023 0.000 1.011 204 L CA -0.520 54.323 54.840 0.006 0.000 0.818 204 L CB 2.174 44.252 42.059 0.032 0.000 1.326 204 L HN -0.217 nan 8.230 nan 0.000 0.435 205 T N -0.650 113.932 114.554 0.046 0.000 2.739 205 T HA 0.217 4.567 4.350 -0.000 0.000 0.303 205 T C -1.762 172.987 174.700 0.082 0.000 1.389 205 T CA -0.506 61.628 62.100 0.056 0.000 1.001 205 T CB 2.021 70.916 68.868 0.045 0.000 1.436 205 T HN 0.636 nan 8.240 nan 0.000 0.500 206 Q N 1.828 121.671 119.800 0.072 0.000 2.241 206 Q HA 0.562 4.902 4.340 -0.000 0.000 0.254 206 Q C -0.961 175.078 176.000 0.065 0.000 0.917 206 Q CA -0.782 55.063 55.803 0.070 0.000 0.919 206 Q CB 0.671 29.442 28.738 0.056 0.000 1.237 206 Q HN 0.500 nan 8.270 nan 0.000 0.434 207 I N 3.777 124.383 120.570 0.061 0.000 2.377 207 I HA 0.450 4.619 4.170 -0.000 0.000 0.293 207 I C 0.978 177.105 176.117 0.017 0.000 0.987 207 I CA 0.695 62.022 61.300 0.045 0.000 1.185 207 I CB 0.238 38.259 38.000 0.035 0.000 1.341 207 I HN 0.984 nan 8.210 nan 0.000 0.455 208 G N 5.038 113.847 108.800 0.014 0.000 2.645 208 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.246 208 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.246 208 G C 0.109 175.012 174.900 0.004 0.000 1.322 208 G CA -0.173 44.931 45.100 0.006 0.000 0.898 208 G HN 1.010 nan 8.290 nan 0.000 0.573 209 G N -1.840 106.958 108.800 -0.003 0.000 3.039 209 G HA2 0.686 4.646 3.960 -0.000 0.000 0.159 209 G HA3 0.686 4.646 3.960 -0.000 0.000 0.159 209 G C -0.832 174.051 174.900 -0.029 0.000 1.284 209 G CA -0.501 44.591 45.100 -0.013 0.000 0.996 209 G HN 0.947 nan 8.290 nan 0.000 0.592 210 L N 0.861 122.056 121.223 -0.048 0.000 2.305 210 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 210 L C 1.499 178.314 176.870 -0.092 0.000 1.085 210 L CA -0.200 54.588 54.840 -0.085 0.000 0.813 210 L CB 1.515 43.513 42.059 -0.102 0.000 1.157 210 L HN 0.585 nan 8.230 nan 0.000 0.436 211 I N -1.138 119.345 120.570 -0.145 0.000 3.578 211 I HA 0.237 4.406 4.170 -0.000 0.000 0.295 211 I C -0.191 175.807 176.117 -0.198 0.000 1.280 211 I CA 0.180 61.401 61.300 -0.132 0.000 1.347 211 I CB -0.123 37.753 38.000 -0.207 0.000 1.051 211 I HN 0.607 nan 8.210 nan 0.000 0.460 212 D N -0.077 120.160 120.400 -0.272 0.000 2.692 212 D HA 0.387 5.027 4.640 -0.000 0.000 0.303 212 D C -1.108 175.061 176.300 -0.219 0.000 1.278 212 D CA -0.624 53.218 54.000 -0.264 0.000 0.852 212 D CB 1.548 42.057 40.800 -0.486 0.000 1.375 212 D HN -0.090 nan 8.370 nan 0.000 0.453 213 S N -1.116 114.472 115.700 -0.186 0.000 2.557 213 S HA 0.712 5.182 4.470 -0.000 0.000 0.291 213 S C -1.233 173.255 174.600 -0.187 0.000 1.116 213 S CA -0.689 57.407 58.200 -0.174 0.000 0.992 213 S CB 0.430 63.553 63.200 -0.127 0.000 1.028 213 S HN 0.714 nan 8.310 nan 0.000 0.484 214 K N 1.883 122.147 120.400 -0.228 0.000 2.617 214 K HA 0.777 5.097 4.320 -0.000 0.000 0.293 214 K C -0.558 175.846 176.600 -0.327 0.000 1.034 214 K CA -1.204 54.935 56.287 -0.247 0.000 0.884 214 K CB 0.851 33.202 32.500 -0.248 0.000 1.541 214 K HN 0.669 nan 8.250 nan 0.000 0.409 215 G N -0.137 108.449 108.800 -0.357 0.000 2.694 215 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 215 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 215 G C -1.983 172.642 174.900 -0.459 0.000 1.386 215 G CA -0.639 44.190 45.100 -0.452 0.000 0.872 215 G HN 0.304 nan 8.290 nan 0.000 0.475 216 Y N -0.393 119.588 120.300 -0.531 0.000 2.342 216 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 216 Y C 0.840 176.263 175.900 -0.796 0.000 1.067 216 Y CA -0.983 56.725 58.100 -0.654 0.000 1.128 216 Y CB 2.073 40.041 38.460 -0.821 0.000 1.200 216 Y HN 0.744 nan 8.280 nan 0.000 0.464 217 G N 0.853 109.533 108.800 -0.200 0.000 2.642 217 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 217 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 217 G C -1.762 173.435 174.900 0.496 0.000 1.341 217 G CA -0.855 44.307 45.100 0.102 0.000 0.916 217 G HN 0.406 nan 8.290 nan 0.000 0.474 218 V N 0.633 120.851 119.914 0.507 0.000 2.508 218 V HA 0.526 4.646 4.120 -0.000 0.000 0.281 218 V C 1.211 177.436 176.094 0.219 0.000 1.041 218 V CA 0.246 62.752 62.300 0.344 0.000 1.016 218 V CB 1.053 33.001 31.823 0.209 0.000 0.984 218 V HN 0.918 nan 8.190 nan 0.000 0.478 219 G N 3.432 112.258 108.800 0.043 0.000 2.400 219 G HA2 0.641 4.601 3.960 -0.000 0.000 0.301 219 G HA3 0.641 4.601 3.960 -0.000 0.000 0.301 219 G C -0.130 174.641 174.900 -0.215 0.000 1.154 219 G CA 0.069 45.011 45.100 -0.264 0.000 0.852 219 G HN 0.879 nan 8.290 nan 0.000 0.511 220 T N -0.387 114.016 114.554 -0.250 0.000 2.883 220 T HA 0.690 5.040 4.350 -0.000 0.000 0.301 220 T C -3.221 171.353 174.700 -0.210 0.000 1.158 220 T CA -1.811 60.172 62.100 -0.194 0.000 1.007 220 T CB 2.411 71.212 68.868 -0.112 0.000 1.186 220 T HN 0.248 nan 8.240 nan 0.000 0.499 221 P HA 0.292 nan 4.420 nan 0.000 0.271 221 P C 0.048 177.293 177.300 -0.091 0.000 1.218 221 P CA -0.537 62.475 63.100 -0.146 0.000 0.780 221 P CB 0.231 31.801 31.700 -0.217 0.000 0.901 222 I N 1.917 122.446 120.570 -0.067 0.000 2.826 222 I HA -0.072 4.098 4.170 -0.000 0.000 0.295 222 I C 1.652 177.766 176.117 -0.005 0.000 1.213 222 I CA 1.631 62.903 61.300 -0.048 0.000 1.436 222 I CB -0.570 37.401 38.000 -0.049 0.000 1.348 222 I HN 0.769 nan 8.210 nan 0.000 0.570 223 G N 3.917 112.710 108.800 -0.012 0.000 2.199 223 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 223 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 223 G C 0.509 175.407 174.900 -0.004 0.000 0.982 223 G CA 0.265 45.365 45.100 0.001 0.000 0.632 223 G HN 0.712 nan 8.290 nan 0.000 0.529 224 S N 1.666 117.356 115.700 -0.016 0.000 2.546 224 S HA 0.382 4.852 4.470 -0.000 0.000 0.290 224 S C 0.112 174.709 174.600 -0.005 0.000 1.290 224 S CA 0.104 58.300 58.200 -0.007 0.000 1.069 224 S CB 1.089 64.281 63.200 -0.012 0.000 0.846 224 S HN 0.297 nan 8.310 nan 0.000 0.495 225 P HA 0.041 nan 4.420 nan 0.000 0.245 225 P C 0.336 177.523 177.300 -0.189 0.000 1.206 225 P CA 0.656 63.680 63.100 -0.126 0.000 0.781 225 P CB -0.021 31.563 31.700 -0.194 0.000 0.994 226 Y N 0.109 120.368 120.300 -0.068 0.000 2.490 226 Y HA 0.097 4.647 4.550 -0.000 0.000 0.285 226 Y C 2.925 178.800 175.900 -0.042 0.000 1.117 226 Y CA 0.349 58.407 58.100 -0.070 0.000 1.262 226 Y CB -0.454 37.921 38.460 -0.142 0.000 1.043 226 Y HN -0.183 nan 8.280 nan 0.000 0.553 227 R N 0.940 121.496 120.500 0.094 0.000 2.115 227 R HA -0.227 4.112 4.340 -0.000 0.000 0.239 227 R C 1.213 177.553 176.300 0.067 0.000 1.133 227 R CA 2.483 58.622 56.100 0.066 0.000 0.935 227 R CB -0.453 29.867 30.300 0.035 0.000 0.853 227 R HN 0.296 nan 8.270 nan 0.000 0.433 228 D N 0.161 120.586 120.400 0.041 0.000 2.178 228 D HA -0.100 4.539 4.640 -0.000 0.000 0.202 228 D C 1.886 178.214 176.300 0.046 0.000 0.974 228 D CA 1.073 55.096 54.000 0.038 0.000 0.841 228 D CB -0.037 40.774 40.800 0.017 0.000 0.953 228 D HN 0.350 nan 8.370 nan 0.000 0.478 229 K N 0.306 120.731 120.400 0.042 0.000 2.097 229 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 229 K C 2.232 178.893 176.600 0.102 0.000 1.049 229 K CA 0.560 56.882 56.287 0.058 0.000 0.933 229 K CB 0.102 32.629 32.500 0.045 0.000 0.717 229 K HN 0.137 nan 8.250 nan 0.000 0.442 230 I N 0.518 121.162 120.570 0.123 0.000 2.353 230 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 230 I C 2.171 178.359 176.117 0.118 0.000 1.119 230 I CA 1.074 62.455 61.300 0.135 0.000 1.417 230 I CB -0.150 37.930 38.000 0.134 0.000 1.078 230 I HN 0.130 nan 8.210 nan 0.000 0.421 231 T N 1.022 115.640 114.554 0.106 0.000 2.720 231 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 231 T C 1.876 176.627 174.700 0.085 0.000 1.037 231 T CA 1.499 63.659 62.100 0.100 0.000 1.144 231 T CB -0.226 68.691 68.868 0.081 0.000 0.864 231 T HN 0.234 nan 8.240 nan 0.000 0.444 232 I N 0.942 121.555 120.570 0.071 0.000 2.315 232 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 232 I C 2.767 178.922 176.117 0.064 0.000 1.117 232 I CA 0.962 62.297 61.300 0.059 0.000 1.404 232 I CB -0.337 37.691 38.000 0.047 0.000 1.071 232 I HN 0.184 nan 8.210 nan 0.000 0.419 233 A N 0.763 123.628 122.820 0.076 0.000 1.929 233 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 233 A C 2.279 179.906 177.584 0.073 0.000 1.176 233 A CA 1.146 53.225 52.037 0.070 0.000 0.628 233 A CB -0.638 18.410 19.000 0.080 0.000 0.816 233 A HN 0.346 nan 8.150 nan 0.000 0.444 234 I N -0.228 120.399 120.570 0.094 0.000 2.179 234 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 234 I C 2.307 178.486 176.117 0.103 0.000 1.088 234 I CA 1.134 62.505 61.300 0.117 0.000 1.357 234 I CB -0.298 37.806 38.000 0.172 0.000 1.051 234 I HN 0.296 nan 8.210 nan 0.000 0.409 235 L N 0.074 121.348 121.223 0.085 0.000 2.083 235 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 235 L C 2.658 179.562 176.870 0.057 0.000 1.083 235 L CA 1.439 56.319 54.840 0.067 0.000 0.752 235 L CB -0.620 41.471 42.059 0.053 0.000 0.899 235 L HN 0.372 nan 8.230 nan 0.000 0.433 236 Q N 0.519 120.351 119.800 0.054 0.000 2.046 236 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 236 Q C 2.371 178.400 176.000 0.047 0.000 0.975 236 Q CA 1.412 57.242 55.803 0.044 0.000 0.836 236 Q CB -0.045 28.716 28.738 0.039 0.000 0.896 236 Q HN 0.495 nan 8.270 nan 0.000 0.428 237 L N 0.647 121.903 121.223 0.055 0.000 2.083 237 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 237 L C 2.869 179.783 176.870 0.074 0.000 1.083 237 L CA 1.161 56.035 54.840 0.057 0.000 0.752 237 L CB -0.609 41.482 42.059 0.053 0.000 0.899 237 L HN 0.397 nan 8.230 nan 0.000 0.433 238 Q N 0.784 120.635 119.800 0.085 0.000 2.079 238 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 238 Q C 1.942 177.979 176.000 0.062 0.000 0.974 238 Q CA 1.714 57.571 55.803 0.089 0.000 0.840 238 Q CB 0.002 28.793 28.738 0.087 0.000 0.898 238 Q HN 0.535 nan 8.270 nan 0.000 0.430 239 E N 0.138 120.367 120.200 0.048 0.000 2.153 239 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 239 E C 1.480 178.099 176.600 0.032 0.000 0.988 239 E CA 0.966 57.386 56.400 0.033 0.000 0.811 239 E CB 0.112 29.828 29.700 0.028 0.000 0.746 239 E HN 0.465 nan 8.360 nan 0.000 0.466 240 E N -0.942 119.282 120.200 0.040 0.000 2.489 240 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 240 E C 1.030 177.660 176.600 0.050 0.000 1.057 240 E CA 0.319 56.742 56.400 0.038 0.000 0.866 240 E CB 0.541 30.263 29.700 0.036 0.000 0.916 240 E HN 0.357 nan 8.360 nan 0.000 0.500 241 G N 1.879 110.718 108.800 0.065 0.000 2.179 241 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 241 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 241 G C 0.925 175.905 174.900 0.134 0.000 0.977 241 G CA 0.661 45.821 45.100 0.099 0.000 0.641 241 G HN 0.245 nan 8.290 nan 0.000 0.533 242 K N -0.158 120.302 120.400 0.099 0.000 2.057 242 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 242 K C 2.507 179.175 176.600 0.113 0.000 1.050 242 K CA 1.320 57.659 56.287 0.088 0.000 0.935 242 K CB -0.200 32.333 32.500 0.054 0.000 0.715 242 K HN 0.453 nan 8.250 nan 0.000 0.439 243 L N 0.082 121.391 121.223 0.142 0.000 2.083 243 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 243 L C 2.612 179.627 176.870 0.241 0.000 1.083 243 L CA 1.325 56.287 54.840 0.203 0.000 0.752 243 L CB -0.567 41.631 42.059 0.232 0.000 0.899 243 L HN 0.295 nan 8.230 nan 0.000 0.433 244 H N 0.179 119.317 119.070 0.114 0.000 2.321 244 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 244 H C 2.331 177.721 175.328 0.104 0.000 1.087 244 H CA 1.803 57.903 56.048 0.086 0.000 1.319 244 H CB 0.019 29.810 29.762 0.050 0.000 1.379 244 H HN 0.099 nan 8.280 nan 0.000 0.501 245 M N -0.619 119.004 119.600 0.038 0.000 2.080 245 M HA -0.212 4.267 4.480 -0.000 0.000 0.260 245 M C 2.445 178.770 176.300 0.041 0.000 1.068 245 M CA 1.906 57.201 55.300 -0.008 0.000 1.109 245 M CB -0.263 32.368 32.600 0.051 0.000 1.342 245 M HN 0.377 nan 8.290 nan 0.000 0.405 246 M N -0.277 119.404 119.600 0.135 0.000 2.108 246 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 246 M C 2.265 178.874 176.300 0.515 0.000 1.066 246 M CA 1.713 57.178 55.300 0.276 0.000 1.107 246 M CB -0.507 32.187 32.600 0.157 0.000 1.356 246 M HN 0.191 nan 8.290 nan 0.000 0.406 247 K N 0.655 121.295 120.400 0.400 0.000 2.026 247 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 247 K C 1.693 178.447 176.600 0.256 0.000 1.048 247 K CA 1.587 58.023 56.287 0.248 0.000 0.929 247 K CB -0.050 32.350 32.500 -0.167 0.000 0.713 247 K HN 0.360 nan 8.250 nan 0.000 0.439 248 E N 0.482 120.693 120.200 0.020 0.000 2.110 248 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 248 E C 2.030 178.682 176.600 0.087 0.000 0.988 248 E CA 1.134 57.541 56.400 0.012 0.000 0.804 248 E CB 0.016 29.630 29.700 -0.144 0.000 0.745 248 E HN 0.297 nan 8.360 nan 0.000 0.458 249 K N 0.043 120.472 120.400 0.049 0.000 2.097 249 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 249 K C 1.403 177.864 176.600 -0.232 0.000 1.049 249 K CA 1.370 57.569 56.287 -0.146 0.000 0.933 249 K CB -0.027 32.308 32.500 -0.275 0.000 0.717 249 K HN 0.145 nan 8.250 nan 0.000 0.442 250 W N -1.088 120.402 121.300 0.316 0.000 2.872 250 W HA 0.129 4.789 4.660 -0.000 0.000 0.266 250 W C 1.623 178.275 176.519 0.222 0.000 1.276 250 W CA -0.626 56.869 57.345 0.251 0.000 1.471 250 W CB 0.096 29.692 29.460 0.227 0.000 1.071 250 W HN 0.113 nan 8.180 nan 0.000 0.619 251 W N 2.035 123.496 121.300 0.269 0.000 3.077 251 W HA 0.085 4.745 4.660 -0.000 0.000 0.266 251 W C 0.792 177.381 176.519 0.117 0.000 1.300 251 W CA -0.136 57.357 57.345 0.248 0.000 1.586 251 W CB -0.132 29.429 29.460 0.169 0.000 1.103 251 W HN -0.226 nan 8.180 nan 0.000 0.652 252 R N 1.443 122.093 120.500 0.249 0.000 2.504 252 R HA 0.145 4.485 4.340 -0.000 0.000 0.302 252 R C 0.033 176.359 176.300 0.043 0.000 0.893 252 R CA 0.934 57.097 56.100 0.104 0.000 1.138 252 R CB -0.396 29.924 30.300 0.033 0.000 0.880 252 R HN -0.052 nan 8.270 nan 0.000 0.415 253 G N 1.238 110.053 108.800 0.026 0.000 2.695 253 G HA2 0.168 4.128 3.960 -0.000 0.000 0.290 253 G HA3 0.168 4.128 3.960 -0.000 0.000 0.290 253 G C -0.403 174.493 174.900 -0.007 0.000 1.410 253 G CA -1.043 44.046 45.100 -0.019 0.000 0.844 253 G HN 0.645 nan 8.290 nan 0.000 0.478 254 N N -0.488 118.201 118.700 -0.018 0.000 2.223 254 N HA 0.126 4.866 4.740 -0.000 0.000 0.185 254 N C 1.291 176.800 175.510 -0.002 0.000 1.016 254 N CA 1.162 54.206 53.050 -0.010 0.000 0.863 254 N CB 0.083 38.562 38.487 -0.014 0.000 0.983 254 N HN 1.131 nan 8.380 nan 0.000 0.429 255 G N -0.369 108.428 108.800 -0.004 0.000 2.610 255 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.304 255 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.304 255 G C -1.200 173.701 174.900 0.001 0.000 1.309 255 G CA -0.675 44.428 45.100 0.005 0.000 0.906 255 G HN 0.323 nan 8.290 nan 0.000 0.521 256 c N 0.111 118.715 118.600 0.006 0.000 3.086 256 c HA 0.769 5.338 4.570 -0.000 0.000 0.311 256 c C -1.911 172.183 174.090 0.006 0.000 1.260 256 c CA -0.765 55.566 56.329 0.003 0.000 1.426 256 c CB 1.032 43.544 42.510 0.003 0.000 1.826 256 c HN 0.977 nan 8.230 nan 0.000 0.474 257 P HA 0.641 nan 4.420 nan 0.000 0.272 257 P C -0.112 177.192 177.300 0.006 0.000 1.223 257 P CA 0.662 63.765 63.100 0.004 0.000 0.784 257 P CB 0.499 32.200 31.700 0.002 0.000 0.923 258 E N 0.000 120.204 120.200 0.007 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440