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 1c8v_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGXX PLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.655 176.600 0.092 0.000 1.382 2 E CA 0.000 56.466 56.400 0.110 0.000 0.976 2 E CB 0.000 29.764 29.700 0.107 0.000 0.812 3 R N 0.113 120.652 120.500 0.065 0.000 2.073 3 R HA -0.009 4.330 4.340 -0.001 0.000 0.234 3 R C 1.244 177.487 176.300 -0.095 0.000 1.134 3 R CA 2.240 58.312 56.100 -0.047 0.000 0.952 3 R CB -0.344 29.873 30.300 -0.138 0.000 0.850 3 R HN 0.362 nan 8.270 nan 0.000 0.433 4 Y N 0.118 120.419 120.300 0.002 0.000 2.145 4 Y HA -0.163 4.386 4.550 -0.001 0.000 0.286 4 Y C 2.339 178.240 175.900 0.003 0.000 1.145 4 Y CA 1.742 59.803 58.100 -0.066 0.000 1.148 4 Y CB -0.260 38.276 38.460 0.126 0.000 0.981 4 Y HN 0.210 nan 8.280 nan 0.000 0.507 5 E N 0.303 120.682 120.200 0.299 0.000 2.070 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 5 E C 1.693 178.397 176.600 0.175 0.000 1.004 5 E CA 1.662 58.225 56.400 0.271 0.000 0.805 5 E CB -0.244 29.576 29.700 0.200 0.000 0.744 5 E HN 0.621 nan 8.360 nan 0.000 0.451 6 N N 0.059 118.812 118.700 0.088 0.000 2.106 6 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 6 N C 1.929 177.444 175.510 0.008 0.000 1.029 6 N CA 0.697 53.773 53.050 0.043 0.000 0.848 6 N CB -0.103 38.392 38.487 0.014 0.000 1.007 6 N HN 0.056 nan 8.380 nan 0.000 0.423 7 L N 0.562 121.736 121.223 -0.083 0.000 2.012 7 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 7 L C 1.590 178.405 176.870 -0.090 0.000 1.073 7 L CA 1.716 56.455 54.840 -0.168 0.000 0.748 7 L CB -0.671 41.164 42.059 -0.373 0.000 0.891 7 L HN 0.041 nan 8.230 nan 0.000 0.431 8 F N 0.116 120.108 119.950 0.070 0.000 2.171 8 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 8 F C 2.539 178.369 175.800 0.049 0.000 1.090 8 F CA 1.054 59.094 58.000 0.067 0.000 1.293 8 F CB -1.474 37.581 39.000 0.093 0.000 1.013 8 F HN 0.228 nan 8.300 nan 0.000 0.486 9 A N -0.731 122.222 122.820 0.220 0.000 1.898 9 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 9 A C 2.205 179.846 177.584 0.096 0.000 1.181 9 A CA 1.581 53.700 52.037 0.136 0.000 0.620 9 A CB -0.829 18.235 19.000 0.106 0.000 0.819 9 A HN 0.417 nan 8.150 nan 0.000 0.442 10 Q N -1.204 118.640 119.800 0.074 0.000 2.079 10 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 10 Q C 1.910 177.942 176.000 0.053 0.000 0.974 10 Q CA 1.234 57.064 55.803 0.046 0.000 0.840 10 Q CB -0.158 28.591 28.738 0.019 0.000 0.898 10 Q HN 0.493 nan 8.270 nan 0.000 0.430 11 L N 0.861 122.129 121.223 0.075 0.000 2.056 11 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 11 L C 2.017 178.939 176.870 0.087 0.000 1.078 11 L CA 1.692 56.583 54.840 0.085 0.000 0.749 11 L CB -0.966 41.169 42.059 0.128 0.000 0.901 11 L HN 0.263 nan 8.230 nan 0.000 0.433 12 N N -0.450 118.313 118.700 0.105 0.000 2.120 12 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 12 N C 1.657 177.199 175.510 0.053 0.000 1.024 12 N CA 1.386 54.482 53.050 0.076 0.000 0.852 12 N CB -0.128 38.405 38.487 0.077 0.000 1.003 12 N HN 0.276 nan 8.380 nan 0.000 0.424 13 D N -0.459 119.972 120.400 0.053 0.000 2.182 13 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 13 D C 1.360 177.679 176.300 0.031 0.000 0.986 13 D CA 0.861 54.884 54.000 0.038 0.000 0.847 13 D CB 0.072 40.894 40.800 0.036 0.000 0.942 13 D HN 0.267 nan 8.370 nan 0.000 0.467 14 R N -0.160 120.360 120.500 0.034 0.000 2.334 14 R HA 0.190 4.529 4.340 -0.001 0.000 0.216 14 R C 0.155 176.472 176.300 0.027 0.000 0.905 14 R CA -0.168 55.949 56.100 0.027 0.000 1.064 14 R CB 0.288 30.604 30.300 0.026 0.000 1.046 14 R HN -0.074 nan 8.270 nan 0.000 0.508 15 R N 0.967 121.487 120.500 0.033 0.000 3.251 15 R HA -0.214 4.125 4.340 -0.001 0.000 0.249 15 R C -1.137 175.182 176.300 0.032 0.000 0.949 15 R CA 0.830 56.948 56.100 0.030 0.000 0.645 15 R CB -1.132 29.180 30.300 0.020 0.000 1.065 15 R HN 0.310 nan 8.270 nan 0.000 0.452 16 E N -1.418 118.809 120.200 0.044 0.000 2.277 16 E HA 0.579 4.928 4.350 -0.001 0.000 0.266 16 E C 0.100 176.742 176.600 0.069 0.000 0.901 16 E CA -0.411 56.017 56.400 0.047 0.000 0.782 16 E CB 1.654 31.380 29.700 0.043 0.000 1.228 16 E HN 0.320 nan 8.360 nan 0.000 0.424 17 G N 0.326 109.167 108.800 0.067 0.000 2.461 17 G HA2 0.584 4.543 3.960 -0.001 0.000 0.329 17 G HA3 0.584 4.543 3.960 -0.001 0.000 0.329 17 G C -1.030 173.935 174.900 0.107 0.000 1.170 17 G CA -0.451 44.703 45.100 0.091 0.000 0.935 17 G HN 0.501 nan 8.290 nan 0.000 0.492 18 A N 0.167 123.068 122.820 0.135 0.000 2.301 18 A HA 0.617 4.936 4.320 -0.001 0.000 0.298 18 A C -1.172 176.486 177.584 0.124 0.000 1.185 18 A CA -0.504 51.595 52.037 0.104 0.000 0.830 18 A CB 0.615 19.672 19.000 0.094 0.000 1.112 18 A HN 0.752 nan 8.150 nan 0.000 0.508 19 F N 3.811 123.744 119.950 -0.028 0.000 2.388 19 F HA 0.558 5.084 4.527 -0.001 0.000 0.358 19 F C -0.774 175.005 175.800 -0.034 0.000 1.122 19 F CA -1.035 56.945 58.000 -0.034 0.000 1.056 19 F CB 1.466 40.437 39.000 -0.049 0.000 1.155 19 F HN 0.236 nan 8.300 nan 0.000 0.461 20 V N 8.979 128.431 119.914 -0.771 0.000 2.326 20 V HA 0.405 4.524 4.120 -0.001 0.000 0.281 20 V C -2.210 173.456 176.094 -0.713 0.000 1.015 20 V CA -1.522 60.404 62.300 -0.623 0.000 0.823 20 V CB 1.226 32.861 31.823 -0.315 0.000 1.009 20 V HN 0.615 nan 8.190 nan 0.000 0.436 21 P HA 0.430 nan 4.420 nan 0.000 0.282 21 P C -1.162 176.132 177.300 -0.011 0.000 1.259 21 P CA -0.495 62.434 63.100 -0.284 0.000 0.826 21 P CB 1.788 33.401 31.700 -0.146 0.000 1.064 22 F N 2.834 122.763 119.950 -0.036 0.000 2.522 22 F HA 0.593 5.119 4.527 -0.001 0.000 0.324 22 F C -1.071 174.743 175.800 0.023 0.000 1.077 22 F CA -0.534 57.470 58.000 0.007 0.000 0.944 22 F CB 1.635 40.663 39.000 0.046 0.000 1.175 22 F HN 0.298 nan 8.300 nan 0.000 0.468 23 V N 0.643 120.031 119.914 -0.876 0.000 3.216 23 V HA 0.635 4.755 4.120 -0.001 0.000 0.302 23 V C -0.909 174.648 176.094 -0.895 0.000 1.286 23 V CA -0.849 61.096 62.300 -0.592 0.000 1.048 23 V CB 1.310 32.984 31.823 -0.249 0.000 1.081 23 V HN 0.791 nan 8.190 nan 0.000 0.442 24 T N 3.332 117.654 114.554 -0.388 0.000 2.767 24 T HA 0.607 4.957 4.350 -0.001 0.000 0.288 24 T C 0.000 174.621 174.700 -0.133 0.000 0.963 24 T CA -0.281 61.694 62.100 -0.208 0.000 1.019 24 T CB 0.880 69.764 68.868 0.027 0.000 0.923 24 T HN 0.649 nan 8.240 nan 0.000 0.468 25 L N 2.836 123.988 121.223 -0.118 0.000 2.540 25 L HA 0.311 4.651 4.340 -0.001 0.000 0.276 25 L C 1.527 178.376 176.870 -0.035 0.000 1.212 25 L CA 0.513 55.304 54.840 -0.082 0.000 0.893 25 L CB 0.003 42.009 42.059 -0.088 0.000 1.138 25 L HN 1.069 nan 8.230 nan 0.000 0.491 26 G N 1.834 110.616 108.800 -0.030 0.000 2.143 26 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.249 26 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.249 26 G C -0.190 174.714 174.900 0.006 0.000 0.981 26 G CA 0.114 45.208 45.100 -0.010 0.000 0.665 26 G HN 0.711 nan 8.290 nan 0.000 0.528 27 D N 0.181 120.581 120.400 0.001 0.000 2.349 27 D HA 0.552 5.192 4.640 -0.001 0.000 0.232 27 D C -0.547 175.755 176.300 0.004 0.000 1.071 27 D CA -2.089 51.919 54.000 0.013 0.000 0.832 27 D CB 1.698 42.510 40.800 0.019 0.000 1.086 27 D HN 0.076 nan 8.370 nan 0.000 0.504 28 P HA 0.232 nan 4.420 nan 0.000 0.251 28 P C 0.218 177.527 177.300 0.014 0.000 1.223 28 P CA 0.037 63.145 63.100 0.015 0.000 0.796 28 P CB 0.794 32.502 31.700 0.012 0.000 1.068 29 G N -0.844 107.961 108.800 0.007 0.000 2.623 29 G HA2 0.372 4.331 3.960 -0.001 0.000 0.290 29 G HA3 0.372 4.331 3.960 -0.001 0.000 0.290 29 G C 0.330 175.229 174.900 -0.001 0.000 1.437 29 G CA -0.600 44.502 45.100 0.004 0.000 0.798 29 G HN -0.138 nan 8.290 nan 0.000 0.488 30 I N -0.334 120.233 120.570 -0.004 0.000 2.179 30 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 30 I C 2.658 178.773 176.117 -0.004 0.000 1.088 30 I CA 1.322 62.618 61.300 -0.007 0.000 1.357 30 I CB 0.019 38.015 38.000 -0.007 0.000 1.051 30 I HN 0.549 nan 8.210 nan 0.000 0.409 31 E N 0.326 120.525 120.200 -0.001 0.000 2.077 31 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 31 E C 2.174 178.775 176.600 0.002 0.000 0.989 31 E CA 1.036 57.437 56.400 0.001 0.000 0.800 31 E CB -0.076 29.625 29.700 0.002 0.000 0.746 31 E HN 0.235 nan 8.360 nan 0.000 0.452 32 Q N -0.358 119.443 119.800 0.002 0.000 2.224 32 Q HA -0.040 4.299 4.340 -0.001 0.000 0.203 32 Q C 2.200 178.200 176.000 -0.000 0.000 0.970 32 Q CA 0.977 56.782 55.803 0.003 0.000 0.865 32 Q CB -0.229 28.511 28.738 0.003 0.000 0.922 32 Q HN 0.191 nan 8.270 nan 0.000 0.445 33 S N -0.269 115.427 115.700 -0.005 0.000 2.371 33 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 33 S C 1.980 176.573 174.600 -0.013 0.000 1.029 33 S CA 0.541 58.733 58.200 -0.014 0.000 0.978 33 S CB -0.058 63.128 63.200 -0.022 0.000 0.833 33 S HN 0.369 nan 8.310 nan 0.000 0.466 34 L N 0.781 122.001 121.223 -0.004 0.000 2.083 34 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 34 L C 2.688 179.568 176.870 0.016 0.000 1.083 34 L CA 1.351 56.195 54.840 0.006 0.000 0.752 34 L CB -0.344 41.721 42.059 0.010 0.000 0.899 34 L HN 0.280 nan 8.230 nan 0.000 0.433 35 K N 0.113 120.521 120.400 0.012 0.000 2.057 35 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 35 K C 2.082 178.691 176.600 0.015 0.000 1.050 35 K CA 1.132 57.429 56.287 0.017 0.000 0.935 35 K CB -0.050 32.458 32.500 0.013 0.000 0.715 35 K HN 0.175 nan 8.250 nan 0.000 0.439 36 I N 0.945 121.519 120.570 0.007 0.000 2.127 36 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 36 I C 2.129 178.245 176.117 -0.001 0.000 1.075 36 I CA 1.378 62.681 61.300 0.005 0.000 1.334 36 I CB -0.212 37.786 38.000 -0.004 0.000 1.040 36 I HN 0.152 nan 8.210 nan 0.000 0.405 37 I N 0.488 121.049 120.570 -0.015 0.000 2.208 37 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 37 I C 2.008 178.101 176.117 -0.040 0.000 1.097 37 I CA 1.391 62.669 61.300 -0.037 0.000 1.363 37 I CB -0.458 37.514 38.000 -0.046 0.000 1.051 37 I HN 0.248 nan 8.210 nan 0.000 0.413 38 D N 0.217 120.621 120.400 0.007 0.000 2.144 38 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 38 D C 2.233 178.544 176.300 0.018 0.000 0.978 38 D CA 1.408 55.431 54.000 0.038 0.000 0.833 38 D CB -0.258 40.600 40.800 0.097 0.000 0.961 38 D HN 0.264 nan 8.370 nan 0.000 0.470 39 T N 0.912 115.479 114.554 0.020 0.000 2.821 39 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 39 T C 1.902 176.618 174.700 0.027 0.000 1.046 39 T CA 0.316 62.432 62.100 0.027 0.000 1.139 39 T CB -0.133 68.755 68.868 0.033 0.000 0.871 39 T HN 0.005 nan 8.240 nan 0.000 0.454 40 L N 0.794 122.027 121.223 0.017 0.000 2.012 40 L HA 0.017 4.356 4.340 -0.001 0.000 0.210 40 L C 2.259 179.129 176.870 -0.001 0.000 1.073 40 L CA 1.482 56.340 54.840 0.029 0.000 0.748 40 L CB -0.713 41.349 42.059 0.005 0.000 0.891 40 L HN 0.309 nan 8.230 nan 0.000 0.431 41 I N -1.009 119.519 120.570 -0.069 0.000 2.202 41 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 41 I C 2.126 178.218 176.117 -0.042 0.000 1.091 41 I CA 1.522 62.754 61.300 -0.114 0.000 1.368 41 I CB -0.352 37.464 38.000 -0.307 0.000 1.058 41 I HN 0.263 nan 8.210 nan 0.000 0.410 42 D N 0.998 121.392 120.400 -0.010 0.000 2.178 42 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 42 D C 2.017 178.328 176.300 0.019 0.000 0.980 42 D CA 1.280 55.290 54.000 0.018 0.000 0.842 42 D CB 0.128 40.947 40.800 0.032 0.000 0.948 42 D HN 0.313 nan 8.370 nan 0.000 0.472 43 A N -1.175 121.660 122.820 0.026 0.000 2.169 43 A HA 0.435 4.754 4.320 -0.001 0.000 0.212 43 A C 1.719 179.321 177.584 0.030 0.000 1.153 43 A CA 1.060 53.115 52.037 0.030 0.000 0.756 43 A CB -0.069 18.959 19.000 0.047 0.000 0.813 43 A HN 0.406 nan 8.150 nan 0.000 0.471 44 G N -2.489 106.332 108.800 0.035 0.000 2.200 44 G HA2 0.267 4.227 3.960 -0.001 0.000 0.145 44 G HA3 0.267 4.227 3.960 -0.001 0.000 0.145 44 G C 0.236 175.188 174.900 0.088 0.000 1.021 44 G CA -0.040 45.087 45.100 0.045 0.000 0.720 44 G HN 1.291 nan 8.290 nan 0.000 0.494 45 A N 0.241 123.106 122.820 0.075 0.000 2.462 45 A HA 0.558 4.878 4.320 -0.001 0.000 0.243 45 A C 1.079 178.643 177.584 -0.033 0.000 1.076 45 A CA 0.752 52.815 52.037 0.044 0.000 0.773 45 A CB 0.368 19.341 19.000 -0.045 0.000 1.010 45 A HN 0.164 nan 8.150 nan 0.000 0.493 46 D N 0.534 120.900 120.400 -0.058 0.000 2.301 46 D HA 0.311 4.951 4.640 -0.001 0.000 0.206 46 D C 0.733 176.931 176.300 -0.171 0.000 0.979 46 D CA 1.652 55.594 54.000 -0.097 0.000 0.874 46 D CB 0.421 41.175 40.800 -0.078 0.000 0.968 46 D HN 0.713 nan 8.370 nan 0.000 0.510 47 A N -0.100 122.604 122.820 -0.194 0.000 2.588 47 A HA 0.596 4.916 4.320 -0.001 0.000 0.290 47 A C -1.980 175.495 177.584 -0.182 0.000 1.136 47 A CA -0.470 51.436 52.037 -0.218 0.000 0.681 47 A CB 1.438 20.291 19.000 -0.245 0.000 1.282 47 A HN 0.005 nan 8.150 nan 0.000 0.421 48 L N 0.423 121.564 121.223 -0.137 0.000 2.408 48 L HA 0.721 5.060 4.340 -0.001 0.000 0.268 48 L C -0.771 176.096 176.870 -0.006 0.000 0.986 48 L CA -0.215 54.568 54.840 -0.094 0.000 0.820 48 L CB 1.857 43.853 42.059 -0.104 0.000 1.303 48 L HN 0.793 nan 8.230 nan 0.000 0.411 49 E N 2.831 123.048 120.200 0.028 0.000 2.145 49 E HA 0.655 5.004 4.350 -0.001 0.000 0.262 49 E C -1.699 174.919 176.600 0.031 0.000 0.883 49 E CA -0.342 56.160 56.400 0.169 0.000 0.748 49 E CB 0.883 30.779 29.700 0.327 0.000 1.140 49 E HN 0.240 nan 8.360 nan 0.000 0.417 50 L N 3.105 124.326 121.223 -0.004 0.000 2.356 50 L HA 0.691 5.031 4.340 -0.001 0.000 0.277 50 L C 0.404 177.224 176.870 -0.083 0.000 0.996 50 L CA -0.654 54.069 54.840 -0.195 0.000 0.822 50 L CB 1.847 43.825 42.059 -0.135 0.000 1.256 50 L HN 0.588 nan 8.230 nan 0.000 0.413 51 G N 1.794 110.480 108.800 -0.190 0.000 2.371 51 G HA2 0.571 4.530 3.960 -0.001 0.000 0.326 51 G HA3 0.571 4.530 3.960 -0.001 0.000 0.326 51 G C -0.718 174.210 174.900 0.047 0.000 1.127 51 G CA -0.489 44.675 45.100 0.106 0.000 0.885 51 G HN 0.527 nan 8.290 nan 0.000 0.477 52 V N 1.045 121.012 119.914 0.089 0.000 2.481 52 V HA 0.648 4.767 4.120 -0.001 0.000 0.286 52 V C -2.386 173.825 176.094 0.195 0.000 1.042 52 V CA -2.376 59.966 62.300 0.070 0.000 0.928 52 V CB 1.543 33.368 31.823 0.004 0.000 0.986 52 V HN 0.506 nan 8.190 nan 0.000 0.462 53 P HA 0.200 nan 4.420 nan 0.000 0.262 53 P C -1.207 176.405 177.300 0.519 0.000 1.199 53 P CA 0.511 63.826 63.100 0.358 0.000 0.763 53 P CB -0.071 31.821 31.700 0.320 0.000 0.790 54 F N 2.312 122.453 119.950 0.317 0.000 2.563 54 F HA 0.327 4.854 4.527 -0.001 0.000 0.316 54 F C 1.349 177.183 175.800 0.056 0.000 1.076 54 F CA -0.915 57.216 58.000 0.219 0.000 0.921 54 F CB 1.620 40.676 39.000 0.093 0.000 1.209 54 F HN 0.274 nan 8.300 nan 0.000 0.462 55 S N 0.558 115.883 115.700 -0.625 0.000 2.428 55 S HA 0.019 4.488 4.470 -0.001 0.000 0.230 55 S C -0.063 174.057 174.600 -0.801 0.000 1.014 55 S CA 0.973 58.722 58.200 -0.751 0.000 0.957 55 S CB -0.203 62.695 63.200 -0.503 0.000 0.784 55 S HN 0.629 nan 8.310 nan 0.000 0.499 56 D N 2.633 122.343 120.400 -1.149 0.000 2.513 56 D HA 0.225 4.865 4.640 -0.001 0.000 0.295 56 D C -2.906 173.099 176.300 -0.493 0.000 1.202 56 D CA -1.059 52.548 54.000 -0.655 0.000 0.849 56 D CB 1.401 41.896 40.800 -0.508 0.000 1.116 56 D HN 0.320 nan 8.370 nan 0.000 0.502 57 P HA 0.047 nan 4.420 nan 0.000 0.244 57 P C 1.118 178.282 177.300 -0.228 0.000 1.769 57 P CA -0.428 62.319 63.100 -0.588 0.000 1.102 57 P CB 0.072 31.694 31.700 -0.131 0.000 1.937 58 L N -0.545 120.566 121.223 -0.187 0.000 2.633 58 L HA 0.221 4.560 4.340 -0.001 0.000 0.235 58 L C 1.432 178.378 176.870 0.125 0.000 1.163 58 L CA 1.129 55.978 54.840 0.015 0.000 0.859 58 L CB -1.294 40.781 42.059 0.027 0.000 0.973 58 L HN 0.161 nan 8.230 nan 0.000 0.451 59 A N -1.963 121.004 122.820 0.244 0.000 2.538 59 A HA 0.329 4.648 4.320 -0.001 0.000 0.269 59 A C 0.097 177.729 177.584 0.079 0.000 1.231 59 A CA -0.368 51.777 52.037 0.180 0.000 0.948 59 A CB -0.064 19.053 19.000 0.195 0.000 1.110 59 A HN 0.359 nan 8.150 nan 0.000 0.529 60 D N 0.046 120.481 120.400 0.058 0.000 2.362 60 D HA 0.472 5.111 4.640 -0.001 0.000 0.247 60 D C 0.302 176.567 176.300 -0.059 0.000 1.050 60 D CA 0.011 53.989 54.000 -0.037 0.000 0.839 60 D CB 2.042 42.852 40.800 0.016 0.000 1.283 60 D HN 0.204 nan 8.370 nan 0.000 0.477 61 G N 1.379 110.117 108.800 -0.102 0.000 2.588 61 G HA2 0.238 4.197 3.960 -0.001 0.000 0.281 61 G HA3 0.238 4.197 3.960 -0.001 0.000 0.281 61 G C -1.626 173.239 174.900 -0.058 0.000 1.236 61 G CA -0.853 44.199 45.100 -0.079 0.000 0.969 61 G HN 0.195 nan 8.290 nan 0.000 0.504 62 P HA -0.173 nan 4.420 nan 0.000 0.217 62 P C 2.114 179.397 177.300 -0.029 0.000 1.162 62 P CA 2.422 65.499 63.100 -0.038 0.000 0.901 62 P CB -0.045 31.635 31.700 -0.034 0.000 0.793 63 T N -0.636 113.902 114.554 -0.028 0.000 2.684 63 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 63 T C 1.776 176.484 174.700 0.013 0.000 1.036 63 T CA 1.291 63.385 62.100 -0.011 0.000 1.148 63 T CB -0.920 67.940 68.868 -0.014 0.000 0.863 63 T HN 0.116 nan 8.240 nan 0.000 0.436 64 I N 0.574 121.151 120.570 0.012 0.000 2.617 64 I HA -0.098 4.071 4.170 -0.001 0.000 0.256 64 I C 2.758 178.906 176.117 0.052 0.000 1.167 64 I CA 0.884 62.223 61.300 0.064 0.000 1.469 64 I CB -0.331 37.693 38.000 0.040 0.000 1.098 64 I HN 0.278 nan 8.210 nan 0.000 0.436 65 Q N 0.625 120.426 119.800 0.002 0.000 2.084 65 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 65 Q C 1.894 177.876 176.000 -0.030 0.000 0.978 65 Q CA 1.343 57.128 55.803 -0.030 0.000 0.844 65 Q CB 0.021 28.727 28.738 -0.054 0.000 0.898 65 Q HN 0.471 nan 8.270 nan 0.000 0.426 66 N N -0.186 118.506 118.700 -0.013 0.000 2.396 66 N HA -0.064 4.676 4.740 -0.001 0.000 0.180 66 N C 1.407 176.929 175.510 0.020 0.000 1.028 66 N CA 0.961 54.006 53.050 -0.008 0.000 0.893 66 N CB -0.010 38.473 38.487 -0.007 0.000 0.967 66 N HN 0.209 nan 8.380 nan 0.000 0.440 67 A N 1.303 124.151 122.820 0.048 0.000 1.898 67 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 67 A C 2.066 179.703 177.584 0.088 0.000 1.181 67 A CA 1.395 53.477 52.037 0.075 0.000 0.620 67 A CB -0.586 18.488 19.000 0.123 0.000 0.819 67 A HN 0.275 nan 8.150 nan 0.000 0.442 68 N N -0.193 118.560 118.700 0.088 0.000 2.142 68 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 68 N C 1.655 177.218 175.510 0.088 0.000 1.023 68 N CA 1.239 54.355 53.050 0.110 0.000 0.852 68 N CB -0.321 38.190 38.487 0.040 0.000 0.998 68 N HN 0.517 nan 8.380 nan 0.000 0.424 69 L N 0.559 121.773 121.223 -0.015 0.000 2.046 69 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 69 L C 2.292 179.206 176.870 0.073 0.000 1.077 69 L CA 1.349 56.172 54.840 -0.029 0.000 0.747 69 L CB -0.029 41.994 42.059 -0.060 0.000 0.896 69 L HN 0.099 nan 8.230 nan 0.000 0.432 70 R N -0.584 119.955 120.500 0.066 0.000 2.092 70 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 70 R C 2.286 178.643 176.300 0.094 0.000 1.119 70 R CA 1.326 57.466 56.100 0.066 0.000 0.970 70 R CB -0.321 30.005 30.300 0.044 0.000 0.864 70 R HN 0.550 nan 8.270 nan 0.000 0.440 71 A N -0.270 122.628 122.820 0.130 0.000 1.898 71 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 71 A C 1.827 179.504 177.584 0.155 0.000 1.181 71 A CA 0.980 53.093 52.037 0.128 0.000 0.620 71 A CB -0.546 18.537 19.000 0.138 0.000 0.819 71 A HN 0.265 nan 8.150 nan 0.000 0.442 72 F N 0.411 120.366 119.950 0.008 0.000 2.171 72 F HA -0.111 4.415 4.527 -0.001 0.000 0.300 72 F C 2.733 178.533 175.800 0.000 0.000 1.090 72 F CA 0.868 58.870 58.000 0.003 0.000 1.293 72 F CB -0.494 38.501 39.000 -0.008 0.000 1.013 72 F HN 0.258 nan 8.300 nan 0.000 0.486 73 A N -0.537 122.393 122.820 0.184 0.000 2.019 73 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 73 A C 2.139 179.753 177.584 0.050 0.000 1.164 73 A CA 1.507 53.601 52.037 0.096 0.000 0.644 73 A CB -1.060 17.982 19.000 0.071 0.000 0.805 73 A HN 0.261 nan 8.150 nan 0.000 0.449 74 A N -1.891 120.953 122.820 0.039 0.000 2.345 74 A HA 0.448 4.767 4.320 -0.001 0.000 0.225 74 A C 1.675 179.250 177.584 -0.014 0.000 1.243 74 A CA 1.001 53.045 52.037 0.012 0.000 0.875 74 A CB -0.886 18.122 19.000 0.012 0.000 0.929 74 A HN 1.795 nan 8.150 nan 0.000 0.502 75 G N -0.932 107.846 108.800 -0.037 0.000 2.155 75 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.257 75 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.257 75 G C 0.275 175.107 174.900 -0.114 0.000 0.983 75 G CA 0.206 45.258 45.100 -0.081 0.000 0.676 75 G HN 0.848 nan 8.290 nan 0.000 0.528 76 V N 2.309 122.159 119.914 -0.107 0.000 2.509 76 V HA 0.412 4.531 4.120 -0.001 0.000 0.297 76 V C 1.281 177.285 176.094 -0.151 0.000 1.014 76 V CA 0.929 63.172 62.300 -0.094 0.000 1.127 76 V CB 0.246 32.040 31.823 -0.049 0.000 0.925 76 V HN 0.772 nan 8.190 nan 0.000 0.480 77 T N 3.346 117.844 114.554 -0.094 0.000 2.948 77 T HA 0.488 4.837 4.350 -0.001 0.000 0.285 77 T C -1.943 172.752 174.700 -0.009 0.000 1.019 77 T CA -2.153 59.902 62.100 -0.076 0.000 1.013 77 T CB 1.993 70.834 68.868 -0.045 0.000 1.117 77 T HN 0.320 nan 8.240 nan 0.000 0.533 78 P HA 0.045 nan 4.420 nan 0.000 0.217 78 P C 1.601 179.003 177.300 0.171 0.000 1.150 78 P CA 1.217 64.378 63.100 0.102 0.000 0.832 78 P CB -0.263 31.548 31.700 0.185 0.000 0.787 79 A N -0.566 122.345 122.820 0.152 0.000 1.930 79 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 79 A C 2.307 179.961 177.584 0.117 0.000 1.175 79 A CA 1.542 53.673 52.037 0.157 0.000 0.627 79 A CB -1.258 17.789 19.000 0.078 0.000 0.815 79 A HN 0.155 nan 8.150 nan 0.000 0.443 80 Q N -1.185 118.650 119.800 0.058 0.000 2.119 80 Q HA -0.147 4.192 4.340 -0.001 0.000 0.201 80 Q C 2.199 178.212 176.000 0.021 0.000 0.972 80 Q CA 1.678 57.498 55.803 0.028 0.000 0.847 80 Q CB -0.353 28.384 28.738 -0.001 0.000 0.903 80 Q HN 0.746 nan 8.270 nan 0.000 0.433 81 C N -0.437 118.860 119.300 -0.004 0.000 2.413 81 C HA -0.142 4.317 4.460 -0.001 0.000 0.276 81 C C 2.198 177.131 174.990 -0.094 0.000 1.236 81 C CA 0.659 59.626 59.018 -0.085 0.000 1.735 81 C CB -1.058 26.578 27.740 -0.172 0.000 2.031 81 C HN 0.525 nan 8.230 nan 0.000 0.474 82 F N 0.757 120.691 119.950 -0.027 0.000 2.333 82 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 82 F C 2.419 178.195 175.800 -0.040 0.000 1.083 82 F CA 1.477 59.447 58.000 -0.050 0.000 1.395 82 F CB -0.338 38.614 39.000 -0.080 0.000 1.056 82 F HN 0.369 nan 8.300 nan 0.000 0.529 83 E N -0.186 120.096 120.200 0.136 0.000 2.112 83 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 83 E C 2.265 178.890 176.600 0.041 0.000 0.979 83 E CA 0.763 57.205 56.400 0.071 0.000 0.814 83 E CB -0.034 29.694 29.700 0.047 0.000 0.762 83 E HN 0.366 nan 8.360 nan 0.000 0.460 84 M N 0.042 119.655 119.600 0.023 0.000 2.099 84 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 84 M C 1.894 178.198 176.300 0.006 0.000 1.067 84 M CA 0.847 56.149 55.300 0.003 0.000 1.124 84 M CB 0.006 32.594 32.600 -0.020 0.000 1.353 84 M HN 0.165 nan 8.290 nan 0.000 0.410 85 L N 0.197 121.420 121.223 0.000 0.000 2.043 85 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 85 L C 2.704 179.597 176.870 0.038 0.000 1.075 85 L CA 2.271 57.115 54.840 0.007 0.000 0.752 85 L CB -1.645 40.412 42.059 -0.003 0.000 0.891 85 L HN 0.282 nan 8.230 nan 0.000 0.432 86 A N -1.036 121.816 122.820 0.053 0.000 1.902 86 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 86 A C 2.280 179.879 177.584 0.025 0.000 1.181 86 A CA 1.623 53.685 52.037 0.042 0.000 0.623 86 A CB -0.771 18.253 19.000 0.040 0.000 0.818 86 A HN 0.389 nan 8.150 nan 0.000 0.443 87 L N -0.252 120.984 121.223 0.021 0.000 2.093 87 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 87 L C 2.282 179.163 176.870 0.018 0.000 1.085 87 L CA 1.720 56.566 54.840 0.011 0.000 0.755 87 L CB -0.544 41.520 42.059 0.008 0.000 0.904 87 L HN 0.451 nan 8.230 nan 0.000 0.435 88 I N -0.163 120.431 120.570 0.041 0.000 2.226 88 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 88 I C 2.741 178.924 176.117 0.111 0.000 1.100 88 I CA 1.239 62.595 61.300 0.094 0.000 1.374 88 I CB -0.314 37.726 38.000 0.067 0.000 1.057 88 I HN 0.268 nan 8.210 nan 0.000 0.413 89 R N 0.973 121.509 120.500 0.059 0.000 2.115 89 R HA -0.163 4.176 4.340 -0.001 0.000 0.230 89 R C 2.110 178.417 176.300 0.013 0.000 1.111 89 R CA 1.243 57.371 56.100 0.047 0.000 0.976 89 R CB -0.062 30.258 30.300 0.034 0.000 0.870 89 R HN 0.309 nan 8.270 nan 0.000 0.445 90 E N -0.236 119.960 120.200 -0.007 0.000 2.265 90 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 90 E C 1.443 177.993 176.600 -0.082 0.000 0.996 90 E CA 1.004 57.385 56.400 -0.032 0.000 0.832 90 E CB 0.256 29.940 29.700 -0.026 0.000 0.756 90 E HN 0.233 nan 8.360 nan 0.000 0.491 91 K N -0.792 119.525 120.400 -0.139 0.000 2.276 91 K HA 0.046 4.365 4.320 -0.001 0.000 0.198 91 K C 0.001 176.271 176.600 -0.550 0.000 1.052 91 K CA 0.387 56.462 56.287 -0.354 0.000 0.984 91 K CB 0.551 32.779 32.500 -0.454 0.000 0.836 91 K HN 0.083 nan 8.250 nan 0.000 0.490 92 H N 0.451 119.509 119.070 -0.020 0.000 2.887 92 H HA 0.136 4.691 4.556 -0.001 0.000 0.300 92 H C -2.130 173.180 175.328 -0.029 0.000 1.038 92 H CA -1.767 54.265 56.048 -0.026 0.000 1.352 92 H CB 1.713 31.456 29.762 -0.033 0.000 1.473 92 H HN 0.053 nan 8.280 nan 0.000 0.503 93 P HA -0.079 nan 4.420 nan 0.000 0.225 93 P C 1.165 178.470 177.300 0.008 0.000 1.156 93 P CA 0.919 64.031 63.100 0.019 0.000 0.787 93 P CB 0.433 32.135 31.700 0.003 0.000 0.802 94 T N -4.171 110.385 114.554 0.003 0.000 2.971 94 T HA 0.203 4.552 4.350 -0.001 0.000 0.252 94 T C 0.915 175.567 174.700 -0.080 0.000 1.022 94 T CA -0.341 61.739 62.100 -0.033 0.000 0.980 94 T CB -0.566 68.284 68.868 -0.030 0.000 1.044 94 T HN -0.027 nan 8.240 nan 0.000 0.501 95 I N 3.987 124.512 120.570 -0.075 0.000 2.668 95 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 95 I C -2.502 173.493 176.117 -0.203 0.000 1.168 95 I CA -2.424 58.790 61.300 -0.142 0.000 1.424 95 I CB 1.001 38.919 38.000 -0.137 0.000 1.377 95 I HN 0.010 nan 8.210 nan 0.000 0.560 96 P HA 0.213 nan 4.420 nan 0.000 0.271 96 P C -0.989 176.123 177.300 -0.314 0.000 1.216 96 P CA 0.267 63.043 63.100 -0.540 0.000 0.771 96 P CB 0.455 31.467 31.700 -1.146 0.000 0.864 97 I N 2.621 123.097 120.570 -0.157 0.000 2.418 97 I HA 0.500 4.669 4.170 -0.001 0.000 0.287 97 I C 0.547 176.752 176.117 0.146 0.000 1.008 97 I CA -0.347 60.948 61.300 -0.008 0.000 1.104 97 I CB 2.113 40.111 38.000 -0.004 0.000 1.264 97 I HN 0.346 nan 8.210 nan 0.000 0.438 98 G N 6.483 115.404 108.800 0.202 0.000 2.513 98 G HA2 0.674 4.633 3.960 -0.001 0.000 0.317 98 G HA3 0.674 4.633 3.960 -0.001 0.000 0.317 98 G C -1.312 173.708 174.900 0.201 0.000 1.277 98 G CA -0.425 44.853 45.100 0.296 0.000 0.955 98 G HN 0.230 nan 8.290 nan 0.000 0.484 99 L N 2.044 123.374 121.223 0.179 0.000 2.307 99 L HA 0.463 4.803 4.340 -0.001 0.000 0.282 99 L C -0.050 176.903 176.870 0.138 0.000 1.051 99 L CA -1.037 53.881 54.840 0.129 0.000 0.804 99 L CB 1.730 43.855 42.059 0.110 0.000 1.197 99 L HN 0.321 nan 8.230 nan 0.000 0.431 100 L N 4.679 125.992 121.223 0.150 0.000 2.280 100 L HA 0.541 4.880 4.340 -0.001 0.000 0.287 100 L C -0.945 175.925 176.870 0.000 0.000 1.023 100 L CA -0.228 54.669 54.840 0.096 0.000 0.819 100 L CB 1.270 43.477 42.059 0.246 0.000 1.212 100 L HN 0.628 nan 8.230 nan 0.000 0.420 101 M N 4.613 124.119 119.600 -0.157 0.000 2.644 101 M HA 0.482 4.962 4.480 -0.001 0.000 0.304 101 M C -1.379 174.639 176.300 -0.470 0.000 1.215 101 M CA -0.407 54.760 55.300 -0.222 0.000 0.871 101 M CB 2.305 34.769 32.600 -0.227 0.000 1.740 101 M HN 0.351 nan 8.290 nan 0.000 0.464 102 Y N 0.003 120.097 120.300 -0.344 0.000 2.457 102 Y HA 0.599 5.148 4.550 -0.001 0.000 0.333 102 Y C 1.119 176.733 175.900 -0.477 0.000 1.119 102 Y CA -0.088 57.740 58.100 -0.452 0.000 1.143 102 Y CB 1.591 39.596 38.460 -0.758 0.000 1.230 102 Y HN 0.861 nan 8.280 nan 0.000 0.469 103 A N 1.786 124.474 122.820 -0.221 0.000 1.892 103 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 103 A C 1.943 179.490 177.584 -0.061 0.000 1.188 103 A CA 2.498 54.443 52.037 -0.154 0.000 0.631 103 A CB -0.719 18.218 19.000 -0.106 0.000 0.822 103 A HN 0.913 nan 8.150 nan 0.000 0.447 104 N N -0.692 117.950 118.700 -0.096 0.000 2.149 104 N HA -0.113 4.626 4.740 -0.001 0.000 0.188 104 N C 1.321 176.854 175.510 0.038 0.000 1.019 104 N CA 1.104 54.180 53.050 0.043 0.000 0.857 104 N CB -0.269 38.300 38.487 0.137 0.000 0.997 104 N HN 0.268 nan 8.380 nan 0.000 0.426 105 L N -0.176 120.966 121.223 -0.135 0.000 2.275 105 L HA -0.001 4.339 4.340 -0.001 0.000 0.215 105 L C 2.099 178.883 176.870 -0.143 0.000 1.119 105 L CA 0.942 55.740 54.840 -0.069 0.000 0.790 105 L CB -0.903 41.094 42.059 -0.104 0.000 0.919 105 L HN 0.224 nan 8.230 nan 0.000 0.443 106 V N -2.587 117.138 119.914 -0.316 0.000 3.125 106 V HA -0.048 4.071 4.120 -0.001 0.000 0.249 106 V C 2.037 178.106 176.094 -0.042 0.000 1.113 106 V CA 0.480 62.451 62.300 -0.548 0.000 1.106 106 V CB -0.017 31.213 31.823 -0.989 0.000 0.768 106 V HN 0.288 nan 8.190 nan 0.000 0.468 107 F N 1.881 121.808 119.950 -0.039 0.000 2.270 107 F HA 0.091 4.617 4.527 -0.001 0.000 0.295 107 F C 2.022 177.835 175.800 0.022 0.000 1.087 107 F CA 1.731 59.738 58.000 0.012 0.000 1.365 107 F CB -0.421 38.610 39.000 0.052 0.000 1.056 107 F HN 0.342 nan 8.300 nan 0.000 0.506 108 N N 1.450 120.242 118.700 0.152 0.000 2.106 108 N HA -0.334 4.406 4.740 -0.001 0.000 0.200 108 N C 1.171 176.650 175.510 -0.052 0.000 1.014 108 N CA 2.414 55.514 53.050 0.085 0.000 0.891 108 N CB -0.620 37.943 38.487 0.126 0.000 1.069 108 N HN 0.552 nan 8.380 nan 0.000 0.490 109 N N -0.905 117.774 118.700 -0.036 0.000 2.270 109 N HA 0.158 4.897 4.740 -0.001 0.000 0.198 109 N C 0.031 175.480 175.510 -0.102 0.000 1.117 109 N CA 0.662 53.685 53.050 -0.045 0.000 0.845 109 N CB 0.436 38.939 38.487 0.027 0.000 0.980 109 N HN 0.357 nan 8.380 nan 0.000 0.486 110 G N 1.239 109.917 108.800 -0.204 0.000 3.355 110 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 110 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 110 G C 0.407 175.258 174.900 -0.082 0.000 1.097 110 G CA -0.426 44.547 45.100 -0.212 0.000 0.881 110 G HN 0.122 nan 8.290 nan 0.000 0.550 111 I N 0.961 121.478 120.570 -0.089 0.000 2.163 111 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 111 I C 2.447 178.686 176.117 0.204 0.000 1.085 111 I CA 2.194 63.529 61.300 0.057 0.000 1.347 111 I CB -0.160 37.794 38.000 -0.077 0.000 1.044 111 I HN 0.758 nan 8.210 nan 0.000 0.408 112 D N 0.799 121.259 120.400 0.099 0.000 2.097 112 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 112 D C 2.165 178.466 176.300 0.002 0.000 0.989 112 D CA 1.483 55.550 54.000 0.112 0.000 0.827 112 D CB 0.057 40.911 40.800 0.090 0.000 0.966 112 D HN 0.306 nan 8.370 nan 0.000 0.456 113 A N -0.666 122.145 122.820 -0.016 0.000 2.015 113 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 113 A C 2.043 179.552 177.584 -0.125 0.000 1.163 113 A CA 0.868 52.853 52.037 -0.085 0.000 0.646 113 A CB -1.038 17.920 19.000 -0.069 0.000 0.806 113 A HN 0.466 nan 8.150 nan 0.000 0.448 114 F N -0.741 119.114 119.950 -0.159 0.000 2.146 114 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 114 F C 1.986 177.615 175.800 -0.284 0.000 1.096 114 F CA 1.665 59.536 58.000 -0.215 0.000 1.275 114 F CB -0.265 38.611 39.000 -0.206 0.000 1.008 114 F HN 0.292 nan 8.300 nan 0.000 0.480 115 Y N 0.043 120.329 120.300 -0.024 0.000 2.373 115 Y HA -0.019 4.530 4.550 -0.001 0.000 0.293 115 Y C 2.494 178.141 175.900 -0.422 0.000 1.129 115 Y CA 0.930 58.944 58.100 -0.143 0.000 1.226 115 Y CB -1.043 37.409 38.460 -0.013 0.000 1.000 115 Y HN 0.164 nan 8.280 nan 0.000 0.549 116 A N 0.003 122.518 122.820 -0.508 0.000 1.930 116 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 116 A C 2.183 179.609 177.584 -0.264 0.000 1.175 116 A CA 1.663 53.453 52.037 -0.410 0.000 0.627 116 A CB -0.479 18.342 19.000 -0.298 0.000 0.815 116 A HN 0.314 nan 8.150 nan 0.000 0.443 117 R N -0.359 119.895 120.500 -0.409 0.000 2.075 117 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 117 R C 2.045 178.091 176.300 -0.424 0.000 1.126 117 R CA 2.016 57.780 56.100 -0.559 0.000 0.963 117 R CB -1.271 28.404 30.300 -1.043 0.000 0.858 117 R HN 0.558 nan 8.270 nan 0.000 0.435 118 C N 0.147 119.249 119.300 -0.330 0.000 2.413 118 C HA -0.083 4.376 4.460 -0.001 0.000 0.276 118 C C 2.446 177.446 174.990 0.016 0.000 1.236 118 C CA 1.027 60.016 59.018 -0.048 0.000 1.735 118 C CB -0.851 26.882 27.740 -0.012 0.000 2.031 118 C HN 0.620 nan 8.230 nan 0.000 0.474 119 E N 0.268 120.480 120.200 0.020 0.000 2.038 119 E HA -0.304 4.045 4.350 -0.001 0.000 0.195 119 E C 2.230 178.846 176.600 0.026 0.000 1.000 119 E CA 1.466 57.905 56.400 0.065 0.000 0.803 119 E CB -0.263 29.504 29.700 0.112 0.000 0.750 119 E HN 0.620 nan 8.360 nan 0.000 0.448 120 Q N -0.301 119.486 119.800 -0.023 0.000 2.152 120 Q HA -0.182 4.158 4.340 -0.001 0.000 0.206 120 Q C 2.063 178.054 176.000 -0.015 0.000 0.985 120 Q CA 1.631 57.414 55.803 -0.034 0.000 0.863 120 Q CB 0.146 28.829 28.738 -0.093 0.000 0.904 120 Q HN 0.192 nan 8.270 nan 0.000 0.422 121 V N -1.701 118.213 119.914 -0.001 0.000 3.052 121 V HA 0.064 4.184 4.120 -0.001 0.000 0.254 121 V C 1.164 177.289 176.094 0.051 0.000 1.100 121 V CA 1.208 63.535 62.300 0.044 0.000 1.112 121 V CB 0.619 32.516 31.823 0.124 0.000 0.738 121 V HN 0.630 nan 8.190 nan 0.000 0.469 122 G N -0.171 108.661 108.800 0.054 0.000 2.138 122 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.193 122 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.193 122 G C 0.084 175.024 174.900 0.067 0.000 0.998 122 G CA -0.011 45.122 45.100 0.054 0.000 0.668 122 G HN 0.294 nan 8.290 nan 0.000 0.516 123 V N 0.905 120.873 119.914 0.090 0.000 2.811 123 V HA 0.264 4.383 4.120 -0.001 0.000 0.302 123 V C 1.166 177.347 176.094 0.145 0.000 1.063 123 V CA 0.690 63.056 62.300 0.111 0.000 1.088 123 V CB 1.394 33.293 31.823 0.127 0.000 0.982 123 V HN 0.317 nan 8.190 nan 0.000 0.485 124 D N 1.162 121.670 120.400 0.179 0.000 2.338 124 D HA 0.092 4.731 4.640 -0.001 0.000 0.224 124 D C 0.794 177.317 176.300 0.370 0.000 0.967 124 D CA 0.905 55.065 54.000 0.267 0.000 0.896 124 D CB 0.801 41.740 40.800 0.232 0.000 1.028 124 D HN 0.674 nan 8.370 nan 0.000 0.493 125 S N -0.474 115.456 115.700 0.382 0.000 2.661 125 S HA 0.661 5.130 4.470 -0.001 0.000 0.285 125 S C -0.934 173.816 174.600 0.251 0.000 1.138 125 S CA -0.699 57.679 58.200 0.297 0.000 0.855 125 S CB 2.738 66.085 63.200 0.245 0.000 1.136 125 S HN -0.152 nan 8.310 nan 0.000 0.484 126 V N 1.634 121.665 119.914 0.194 0.000 2.612 126 V HA 0.573 4.692 4.120 -0.001 0.000 0.301 126 V C -1.552 174.559 176.094 0.027 0.000 1.059 126 V CA -0.560 61.844 62.300 0.174 0.000 0.886 126 V CB 1.532 33.546 31.823 0.319 0.000 1.007 126 V HN 0.936 nan 8.190 nan 0.000 0.426 127 L N 7.074 128.282 121.223 -0.026 0.000 2.298 127 L HA 0.732 5.071 4.340 -0.001 0.000 0.284 127 L C -0.636 176.103 176.870 -0.219 0.000 1.013 127 L CA -0.078 54.669 54.840 -0.155 0.000 0.824 127 L CB 1.774 43.770 42.059 -0.104 0.000 1.221 127 L HN 0.420 nan 8.230 nan 0.000 0.418 128 V N 6.686 126.412 119.914 -0.314 0.000 2.318 128 V HA 0.407 4.526 4.120 -0.001 0.000 0.271 128 V C 1.448 177.288 176.094 -0.423 0.000 1.030 128 V CA 0.158 62.220 62.300 -0.397 0.000 0.844 128 V CB 0.405 31.929 31.823 -0.498 0.000 1.015 128 V HN 1.013 nan 8.190 nan 0.000 0.460 129 A N 4.162 126.682 122.820 -0.499 0.000 1.986 129 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 129 A C 1.497 178.909 177.584 -0.287 0.000 1.171 129 A CA 2.036 53.802 52.037 -0.452 0.000 0.640 129 A CB -0.253 18.342 19.000 -0.675 0.000 0.811 129 A HN 0.919 nan 8.150 nan 0.000 0.451 130 D N -1.109 119.135 120.400 -0.259 0.000 2.427 130 D HA 0.265 4.905 4.640 -0.001 0.000 0.224 130 D C -0.360 175.832 176.300 -0.180 0.000 1.157 130 D CA -0.178 53.742 54.000 -0.133 0.000 0.828 130 D CB -0.261 40.543 40.800 0.006 0.000 0.974 130 D HN 0.079 nan 8.370 nan 0.000 0.498 131 V N 2.461 122.211 119.914 -0.273 0.000 2.350 131 V HA 0.376 4.495 4.120 -0.001 0.000 0.285 131 V C -1.981 174.015 176.094 -0.163 0.000 1.014 131 V CA -1.307 60.820 62.300 -0.288 0.000 0.831 131 V CB 1.699 33.152 31.823 -0.617 0.000 1.000 131 V HN 0.107 nan 8.190 nan 0.000 0.433 132 P HA 0.240 nan 4.420 nan 0.000 0.279 132 P C 1.206 178.553 177.300 0.078 0.000 1.276 132 P CA -0.296 62.807 63.100 0.005 0.000 0.801 132 P CB 1.616 33.319 31.700 0.005 0.000 1.127 133 V N -1.804 118.196 119.914 0.144 0.000 2.568 133 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 133 V C 1.920 178.066 176.094 0.086 0.000 1.072 133 V CA 1.856 64.261 62.300 0.175 0.000 1.084 133 V CB -1.641 30.244 31.823 0.104 0.000 0.676 133 V HN 0.370 nan 8.190 nan 0.000 0.469 134 E N 0.405 120.642 120.200 0.061 0.000 2.268 134 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 134 E C 1.881 178.508 176.600 0.044 0.000 0.995 134 E CA 1.259 57.684 56.400 0.041 0.000 0.836 134 E CB -0.077 29.642 29.700 0.031 0.000 0.763 134 E HN 0.735 nan 8.360 nan 0.000 0.491 135 E N -1.533 118.705 120.200 0.063 0.000 2.630 135 E HA 0.096 4.446 4.350 -0.001 0.000 0.218 135 E C 0.871 177.582 176.600 0.186 0.000 0.977 135 E CA 0.168 56.626 56.400 0.097 0.000 1.038 135 E CB 0.337 30.080 29.700 0.072 0.000 1.051 135 E HN 0.154 nan 8.360 nan 0.000 0.487 136 S N -0.925 114.871 115.700 0.160 0.000 2.489 136 S HA 0.067 4.536 4.470 -0.001 0.000 0.228 136 S C 2.139 176.872 174.600 0.222 0.000 0.995 136 S CA 0.445 58.791 58.200 0.244 0.000 0.934 136 S CB 0.107 63.504 63.200 0.328 0.000 0.771 136 S HN 0.245 nan 8.310 nan 0.000 0.522 137 A N 4.083 126.947 122.820 0.072 0.000 1.882 137 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 137 A C 0.539 178.124 177.584 0.002 0.000 1.253 137 A CA 2.163 54.193 52.037 -0.011 0.000 0.664 137 A CB -2.049 16.928 19.000 -0.038 0.000 0.838 137 A HN 0.604 nan 8.150 nan 0.000 0.460 138 P HA -0.140 nan 4.420 nan 0.000 0.218 138 P C 1.207 178.396 177.300 -0.184 0.000 1.149 138 P CA 1.303 64.312 63.100 -0.152 0.000 0.817 138 P CB -0.297 31.243 31.700 -0.267 0.000 0.785 139 F N 0.256 120.209 119.950 0.005 0.000 2.206 139 F HA 0.023 4.549 4.527 -0.001 0.000 0.298 139 F C 3.017 178.698 175.800 -0.199 0.000 1.090 139 F CA 0.950 58.941 58.000 -0.015 0.000 1.323 139 F CB -0.982 38.046 39.000 0.047 0.000 1.028 139 F HN -0.235 nan 8.300 nan 0.000 0.492 140 R N 0.331 120.879 120.500 0.080 0.000 2.070 140 R HA -0.194 4.146 4.340 -0.001 0.000 0.233 140 R C 2.263 178.530 176.300 -0.056 0.000 1.137 140 R CA 1.797 57.913 56.100 0.026 0.000 0.945 140 R CB -0.380 29.964 30.300 0.072 0.000 0.845 140 R HN 0.288 nan 8.270 nan 0.000 0.430 141 Q N -0.674 119.090 119.800 -0.059 0.000 2.050 141 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 141 Q C 2.070 178.019 176.000 -0.085 0.000 0.980 141 Q CA 1.972 57.739 55.803 -0.060 0.000 0.840 141 Q CB -0.132 28.575 28.738 -0.051 0.000 0.898 141 Q HN 0.417 nan 8.270 nan 0.000 0.424 142 A N 0.666 123.403 122.820 -0.139 0.000 1.902 142 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 142 A C 2.247 179.694 177.584 -0.227 0.000 1.181 142 A CA 1.690 53.653 52.037 -0.123 0.000 0.623 142 A CB -0.987 17.940 19.000 -0.122 0.000 0.818 142 A HN 0.432 nan 8.150 nan 0.000 0.443 143 A N -0.602 121.842 122.820 -0.627 0.000 1.858 143 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 143 A C 2.020 179.568 177.584 -0.059 0.000 1.190 143 A CA 1.776 53.541 52.037 -0.454 0.000 0.617 143 A CB -0.647 18.117 19.000 -0.393 0.000 0.827 143 A HN 0.398 nan 8.150 nan 0.000 0.443 144 L N -0.459 120.732 121.223 -0.054 0.000 2.042 144 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 144 L C 2.537 179.395 176.870 -0.019 0.000 1.076 144 L CA 1.908 56.746 54.840 -0.003 0.000 0.749 144 L CB -0.842 41.217 42.059 -0.000 0.000 0.893 144 L HN 0.384 nan 8.230 nan 0.000 0.432 145 R N -1.446 119.020 120.500 -0.057 0.000 2.152 145 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 145 R C 0.839 176.937 176.300 -0.336 0.000 1.117 145 R CA 1.129 57.120 56.100 -0.182 0.000 0.981 145 R CB -0.070 30.103 30.300 -0.213 0.000 0.870 145 R HN 0.495 nan 8.270 nan 0.000 0.451 146 H N -0.384 118.699 119.070 0.023 0.000 2.486 146 H HA 0.258 4.814 4.556 -0.001 0.000 0.284 146 H C -0.420 174.952 175.328 0.072 0.000 1.103 146 H CA -0.333 55.750 56.048 0.058 0.000 1.089 146 H CB 0.399 30.223 29.762 0.103 0.000 1.603 146 H HN 0.139 nan 8.280 nan 0.000 0.557 147 N N 0.942 119.710 118.700 0.113 0.000 2.735 147 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 147 N C -0.899 174.703 175.510 0.153 0.000 1.083 147 N CA 0.590 53.707 53.050 0.111 0.000 0.703 147 N CB -1.028 37.514 38.487 0.092 0.000 1.005 147 N HN 0.338 nan 8.380 nan 0.000 0.550 148 I N 0.206 120.882 120.570 0.177 0.000 2.441 148 I HA 0.449 4.619 4.170 -0.001 0.000 0.295 148 I C 0.814 177.029 176.117 0.163 0.000 0.994 148 I CA -1.242 60.188 61.300 0.217 0.000 1.144 148 I CB 1.563 39.768 38.000 0.342 0.000 1.314 148 I HN 0.089 nan 8.210 nan 0.000 0.445 149 A N 9.119 132.038 122.820 0.165 0.000 2.362 149 A HA 0.594 4.914 4.320 -0.001 0.000 0.276 149 A C -2.325 175.285 177.584 0.043 0.000 1.153 149 A CA -1.129 50.964 52.037 0.094 0.000 0.813 149 A CB -0.191 18.845 19.000 0.060 0.000 1.081 149 A HN 0.430 nan 8.150 nan 0.000 0.507 150 P HA 0.284 nan 4.420 nan 0.000 0.292 150 P C -0.726 176.418 177.300 -0.259 0.000 1.326 150 P CA -0.168 62.864 63.100 -0.113 0.000 0.787 150 P CB 0.979 32.640 31.700 -0.065 0.000 0.903 151 I N 4.842 125.183 120.570 -0.382 0.000 2.342 151 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 151 I C 0.528 176.301 176.117 -0.573 0.000 1.010 151 I CA -0.535 60.500 61.300 -0.441 0.000 1.308 151 I CB -0.460 37.260 38.000 -0.466 0.000 1.400 151 I HN 0.236 nan 8.210 nan 0.000 0.488 152 F N 5.574 125.443 119.950 -0.135 0.000 2.492 152 F HA 0.525 5.051 4.527 -0.001 0.000 0.327 152 F C 0.535 176.296 175.800 -0.066 0.000 1.079 152 F CA -0.665 57.287 58.000 -0.081 0.000 0.967 152 F CB 1.645 40.632 39.000 -0.022 0.000 1.169 152 F HN 0.182 nan 8.300 nan 0.000 0.472 153 I N 2.555 123.179 120.570 0.091 0.000 2.331 153 I HA 0.187 4.356 4.170 -0.001 0.000 0.292 153 I C -0.735 175.415 176.117 0.054 0.000 0.998 153 I CA -0.481 60.833 61.300 0.024 0.000 1.267 153 I CB 1.218 39.137 38.000 -0.136 0.000 1.386 153 I HN 0.522 nan 8.210 nan 0.000 0.476 154 C N 10.163 129.499 119.300 0.060 0.000 2.239 154 C HA 0.512 4.971 4.460 -0.001 0.000 0.323 154 C C -1.950 173.044 174.990 0.008 0.000 1.205 154 C CA -1.863 57.177 59.018 0.036 0.000 1.584 154 C CB 0.218 27.982 27.740 0.040 0.000 2.201 154 C HN 0.522 nan 8.230 nan 0.000 0.475 155 P HA 0.274 nan 4.420 nan 0.000 0.276 155 P C -2.155 175.141 177.300 -0.007 0.000 1.252 155 P CA -1.043 62.042 63.100 -0.025 0.000 0.802 155 P CB 0.693 32.380 31.700 -0.023 0.000 1.035 156 P HA -0.117 nan 4.420 nan 0.000 0.222 156 P C 0.489 177.801 177.300 0.021 0.000 1.147 156 P CA 1.324 64.429 63.100 0.008 0.000 0.790 156 P CB -0.171 31.532 31.700 0.006 0.000 0.780 157 N N 0.029 118.739 118.700 0.017 0.000 2.714 157 N HA 0.266 5.005 4.740 -0.001 0.000 0.298 157 N C -0.311 175.213 175.510 0.024 0.000 1.298 157 N CA -0.652 52.411 53.050 0.022 0.000 1.007 157 N CB -0.316 38.181 38.487 0.016 0.000 1.318 157 N HN -0.069 nan 8.380 nan 0.000 0.516 158 A N 0.719 123.558 122.820 0.031 0.000 2.309 158 A HA 0.440 4.759 4.320 -0.001 0.000 0.298 158 A C -0.123 177.487 177.584 0.043 0.000 1.165 158 A CA -0.682 51.373 52.037 0.030 0.000 0.821 158 A CB 0.444 19.459 19.000 0.025 0.000 1.102 158 A HN 0.564 nan 8.150 nan 0.000 0.500 159 D N 1.111 121.530 120.400 0.032 0.000 2.340 159 D HA 0.192 4.831 4.640 -0.001 0.000 0.251 159 D C 0.420 176.742 176.300 0.036 0.000 1.080 159 D CA -0.534 53.489 54.000 0.038 0.000 0.971 159 D CB 0.575 41.389 40.800 0.023 0.000 1.137 159 D HN 0.435 nan 8.370 nan 0.000 0.475 160 D N -0.406 120.025 120.400 0.051 0.000 2.149 160 D HA -0.215 4.424 4.640 -0.001 0.000 0.194 160 D C 1.006 177.285 176.300 -0.036 0.000 1.001 160 D CA 1.437 55.467 54.000 0.050 0.000 0.849 160 D CB 0.075 40.915 40.800 0.067 0.000 0.939 160 D HN 0.361 nan 8.370 nan 0.000 0.449 161 D N -0.442 119.931 120.400 -0.046 0.000 2.123 161 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 161 D C 2.109 178.350 176.300 -0.097 0.000 0.992 161 D CA 0.382 54.332 54.000 -0.084 0.000 0.833 161 D CB -0.275 40.494 40.800 -0.052 0.000 0.954 161 D HN 0.277 nan 8.370 nan 0.000 0.455 162 L N 0.112 121.302 121.223 -0.055 0.000 2.056 162 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 162 L C 2.315 179.144 176.870 -0.069 0.000 1.078 162 L CA 0.703 55.513 54.840 -0.051 0.000 0.749 162 L CB -0.146 41.904 42.059 -0.015 0.000 0.901 162 L HN 0.080 nan 8.230 nan 0.000 0.433 163 L N -0.719 120.484 121.223 -0.033 0.000 2.042 163 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 163 L C 2.725 179.555 176.870 -0.066 0.000 1.076 163 L CA 1.301 56.148 54.840 0.013 0.000 0.749 163 L CB -0.495 41.644 42.059 0.133 0.000 0.893 163 L HN 0.228 nan 8.230 nan 0.000 0.432 164 R N -0.573 119.779 120.500 -0.248 0.000 2.092 164 R HA -0.182 4.158 4.340 -0.001 0.000 0.231 164 R C 2.378 178.444 176.300 -0.390 0.000 1.119 164 R CA 1.351 57.171 56.100 -0.467 0.000 0.970 164 R CB -0.104 29.880 30.300 -0.526 0.000 0.864 164 R HN 0.348 nan 8.270 nan 0.000 0.440 165 Q N -0.354 119.236 119.800 -0.350 0.000 1.993 165 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 165 Q C 2.060 177.737 176.000 -0.538 0.000 0.984 165 Q CA 1.802 57.310 55.803 -0.492 0.000 0.837 165 Q CB 0.061 28.657 28.738 -0.237 0.000 0.902 165 Q HN 0.123 nan 8.270 nan 0.000 0.423 166 V N 0.733 120.464 119.914 -0.305 0.000 2.324 166 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 166 V C 2.195 178.172 176.094 -0.195 0.000 1.060 166 V CA 1.929 64.081 62.300 -0.246 0.000 1.042 166 V CB -1.105 30.678 31.823 -0.066 0.000 0.650 166 V HN 0.504 nan 8.190 nan 0.000 0.450 167 A N -1.034 121.698 122.820 -0.148 0.000 1.933 167 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 167 A C 2.541 180.049 177.584 -0.126 0.000 1.175 167 A CA 2.235 54.230 52.037 -0.069 0.000 0.628 167 A CB -0.648 18.372 19.000 0.033 0.000 0.814 167 A HN 0.486 nan 8.150 nan 0.000 0.444 168 S N -1.873 113.649 115.700 -0.298 0.000 2.377 168 S HA -0.068 4.401 4.470 -0.001 0.000 0.223 168 S C 1.853 176.309 174.600 -0.241 0.000 1.030 168 S CA 1.213 59.207 58.200 -0.343 0.000 0.970 168 S CB -0.411 62.441 63.200 -0.581 0.000 0.830 168 S HN 0.686 nan 8.310 nan 0.000 0.473 169 Y N 1.231 121.397 120.300 -0.224 0.000 2.301 169 Y HA 0.270 4.819 4.550 -0.001 0.000 0.295 169 Y C 1.930 177.846 175.900 0.027 0.000 1.119 169 Y CA -0.297 57.674 58.100 -0.215 0.000 1.162 169 Y CB -0.741 37.365 38.460 -0.590 0.000 1.046 169 Y HN 0.333 nan 8.280 nan 0.000 0.538 170 G N 0.737 109.666 108.800 0.216 0.000 2.699 170 G HA2 0.409 4.368 3.960 -0.001 0.000 0.246 170 G HA3 0.409 4.368 3.960 -0.001 0.000 0.246 170 G C -0.595 174.418 174.900 0.189 0.000 1.219 170 G CA -0.230 45.122 45.100 0.420 0.000 0.866 170 G HN 0.194 nan 8.290 nan 0.000 0.572 171 R N -1.907 118.660 120.500 0.113 0.000 2.733 171 R HA 0.527 4.866 4.340 -0.001 0.000 0.272 171 R C 0.787 177.066 176.300 -0.034 0.000 1.029 171 R CA 0.287 56.423 56.100 0.060 0.000 0.888 171 R CB 1.410 31.761 30.300 0.084 0.000 1.251 171 R HN 1.348 nan 8.270 nan 0.000 0.464 172 G N 0.381 109.181 108.800 -0.001 0.000 5.452 172 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.310 172 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.310 172 G C -0.836 174.082 174.900 0.030 0.000 1.392 172 G CA 1.000 46.011 45.100 -0.149 0.000 0.942 172 G HN 0.901 nan 8.290 nan 0.000 0.776 173 Y N -1.510 118.695 120.300 -0.158 0.000 2.638 173 Y HA 0.746 5.296 4.550 -0.002 0.000 0.335 173 Y C -0.530 175.372 175.900 0.003 0.000 1.155 173 Y CA -0.537 57.550 58.100 -0.022 0.000 1.046 173 Y CB 0.882 39.392 38.460 0.084 0.000 1.303 173 Y HN 0.323 nan 8.280 nan 0.000 0.460 174 T N 2.436 117.050 114.554 0.100 0.000 2.758 174 T HA 0.207 4.556 4.350 -0.001 0.000 0.285 174 T C -1.617 173.201 174.700 0.197 0.000 0.981 174 T CA -0.332 61.800 62.100 0.055 0.000 0.965 174 T CB 0.219 69.118 68.868 0.052 0.000 0.927 174 T HN 0.569 nan 8.240 nan 0.000 0.448 175 Y N 4.327 124.648 120.300 0.034 0.000 2.585 175 Y HA 0.413 4.963 4.550 -0.001 0.000 0.354 175 Y C -0.369 175.548 175.900 0.028 0.000 1.024 175 Y CA -1.305 56.873 58.100 0.130 0.000 1.321 175 Y CB 0.119 38.618 38.460 0.066 0.000 1.151 175 Y HN 0.462 nan 8.280 nan 0.000 0.525 176 L N 7.257 128.537 121.223 0.095 0.000 2.261 176 L HA 0.332 4.672 4.340 -0.001 0.000 0.289 176 L C -1.190 175.703 176.870 0.038 0.000 1.059 176 L CA -0.454 54.419 54.840 0.054 0.000 0.816 176 L CB 0.169 42.225 42.059 -0.006 0.000 1.191 176 L HN 0.511 nan 8.230 nan 0.000 0.431 177 L N 4.079 125.320 121.223 0.031 0.000 2.410 177 L HA 0.181 4.520 4.340 -0.001 0.000 0.273 177 L C 1.471 178.307 176.870 -0.056 0.000 1.144 177 L CA 0.776 55.555 54.840 -0.103 0.000 0.863 177 L CB 1.067 42.983 42.059 -0.237 0.000 1.140 177 L HN 0.815 nan 8.230 nan 0.000 0.463 178 S N 3.447 119.139 115.700 -0.012 0.000 2.414 178 S HA 0.140 4.609 4.470 -0.001 0.000 0.227 178 S C 0.918 175.546 174.600 0.046 0.000 1.022 178 S CA 0.693 58.915 58.200 0.036 0.000 0.958 178 S CB 0.132 63.389 63.200 0.096 0.000 0.797 178 S HN 0.553 nan 8.310 nan 0.000 0.493 179 R N -0.204 120.334 120.500 0.064 0.000 2.885 179 R HA 0.512 4.851 4.340 -0.001 0.000 0.260 179 R C -0.997 175.348 176.300 0.075 0.000 1.107 179 R CA -0.391 55.765 56.100 0.093 0.000 0.978 179 R CB 1.853 32.262 30.300 0.183 0.000 1.227 179 R HN 0.140 nan 8.270 nan 0.000 0.473 180 S N -0.938 114.814 115.700 0.087 0.000 2.654 180 S HA 0.767 5.236 4.470 -0.001 0.000 0.283 180 S C -0.119 174.563 174.600 0.136 0.000 1.180 180 S CA 0.669 58.916 58.200 0.079 0.000 1.021 180 S CB 1.287 64.519 63.200 0.053 0.000 1.018 180 S HN 0.890 nan 8.310 nan 0.000 0.532 181 G N 0.691 109.573 108.800 0.138 0.000 2.472 181 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.205 181 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.205 181 G C -0.411 174.620 174.900 0.218 0.000 1.270 181 G CA -0.275 44.910 45.100 0.142 0.000 0.974 181 G HN 1.816 nan 8.290 nan 0.000 0.542 182 V N -2.357 117.618 119.914 0.102 0.000 3.177 182 V HA 0.944 5.063 4.120 -0.001 0.000 0.319 182 V C 1.183 177.068 176.094 -0.348 0.000 1.125 182 V CA 0.435 62.723 62.300 -0.019 0.000 1.029 182 V CB 1.141 32.941 31.823 -0.037 0.000 1.119 182 V HN 2.424 nan 8.190 nan 0.000 0.452 183 T N -1.033 113.130 114.554 -0.651 0.000 2.906 183 T HA 0.544 4.893 4.350 -0.001 0.000 0.320 183 T C 0.339 174.818 174.700 -0.368 0.000 1.088 183 T CA 0.433 62.053 62.100 -0.799 0.000 1.120 183 T CB 0.304 68.784 68.868 -0.647 0.000 1.000 183 T HN 2.560 nan 8.240 nan 0.000 0.550 184 G N 0.132 108.764 108.800 -0.281 0.000 2.046 184 G HA2 0.550 4.509 3.960 -0.001 0.000 0.245 184 G HA3 0.550 4.509 3.960 -0.001 0.000 0.245 184 G C 0.209 175.066 174.900 -0.070 0.000 1.723 184 G CA -0.208 44.812 45.100 -0.134 0.000 0.909 184 G HN 1.063 nan 8.290 nan 0.000 0.737 185 A N 1.286 124.085 122.820 -0.036 0.000 2.209 185 A HA 0.245 4.565 4.320 -0.001 0.000 0.212 185 A C 1.872 179.460 177.584 0.007 0.000 1.158 185 A CA 1.905 53.945 52.037 0.005 0.000 0.742 185 A CB -0.093 18.915 19.000 0.015 0.000 0.790 185 A HN 0.668 nan 8.150 nan 0.000 0.472 186 E N 1.404 121.599 120.200 -0.008 0.000 2.118 186 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 186 E C 0.223 176.828 176.600 0.008 0.000 0.992 186 E CA 1.305 57.703 56.400 -0.003 0.000 0.804 186 E CB -0.047 29.645 29.700 -0.013 0.000 0.741 186 E HN 0.872 nan 8.360 nan 0.000 0.458 187 N N 0.219 118.927 118.700 0.012 0.000 2.399 187 N HA 0.274 5.013 4.740 -0.001 0.000 0.280 187 N C -0.793 174.743 175.510 0.044 0.000 1.008 187 N CA -0.590 52.476 53.050 0.026 0.000 0.894 187 N CB 1.565 40.068 38.487 0.026 0.000 1.273 187 N HN -0.206 nan 8.380 nan 0.000 0.486 188 R N 0.451 120.978 120.500 0.045 0.000 2.679 188 R HA 0.605 4.945 4.340 -0.001 0.000 0.269 188 R C 0.650 176.987 176.300 0.062 0.000 1.076 188 R CA 0.185 56.318 56.100 0.055 0.000 1.160 188 R CB 0.476 30.804 30.300 0.045 0.000 1.054 188 R HN 0.822 nan 8.270 nan 0.000 0.507 193 L N 0.956 122.080 121.223 -0.164 0.000 2.769 193 L HA 0.214 4.553 4.340 -0.001 0.000 0.240 193 L C 1.672 178.493 176.870 -0.082 0.000 1.163 193 L CA 0.314 55.093 54.840 -0.101 0.000 0.962 193 L CB -0.868 41.133 42.059 -0.097 0.000 1.258 193 L HN 0.522 nan 8.230 nan 0.000 0.513 194 H N -1.831 117.258 119.070 0.032 0.000 2.353 194 H HA -0.236 4.320 4.556 -0.000 0.000 0.298 194 H C 2.112 177.463 175.328 0.038 0.000 1.103 194 H CA 2.160 58.224 56.048 0.025 0.000 1.293 194 H CB 0.060 29.838 29.762 0.028 0.000 1.372 194 H HN 0.388 nan 8.280 nan 0.000 0.501 195 H N 0.407 119.531 119.070 0.091 0.000 2.357 195 H HA -0.060 4.495 4.556 -0.002 0.000 0.301 195 H C 2.060 177.387 175.328 -0.002 0.000 1.082 195 H CA 1.357 57.423 56.048 0.031 0.000 1.342 195 H CB -0.256 29.520 29.762 0.024 0.000 1.389 195 H HN 0.222 nan 8.280 nan 0.000 0.511 196 L N -0.338 120.849 121.223 -0.060 0.000 2.017 196 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 196 L C 2.484 179.275 176.870 -0.132 0.000 1.073 196 L CA 1.363 56.132 54.840 -0.118 0.000 0.745 196 L CB -0.409 41.631 42.059 -0.031 0.000 0.894 196 L HN 0.318 nan 8.230 nan 0.000 0.432 197 I N -0.376 120.144 120.570 -0.083 0.000 2.208 197 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 197 I C 2.522 178.568 176.117 -0.119 0.000 1.097 197 I CA 1.186 62.438 61.300 -0.080 0.000 1.363 197 I CB -0.213 37.761 38.000 -0.044 0.000 1.051 197 I HN 0.239 nan 8.210 nan 0.000 0.413 198 E N 0.806 120.926 120.200 -0.132 0.000 2.107 198 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 198 E C 2.081 178.510 176.600 -0.286 0.000 0.982 198 E CA 0.991 57.289 56.400 -0.170 0.000 0.809 198 E CB 0.070 29.700 29.700 -0.116 0.000 0.756 198 E HN 0.062 nan 8.360 nan 0.000 0.459 199 K N 0.082 120.258 120.400 -0.373 0.000 2.057 199 K HA -0.006 4.314 4.320 -0.001 0.000 0.206 199 K C 2.123 178.443 176.600 -0.467 0.000 1.050 199 K CA 0.746 56.730 56.287 -0.506 0.000 0.935 199 K CB -0.513 31.711 32.500 -0.460 0.000 0.715 199 K HN 0.220 nan 8.250 nan 0.000 0.439 200 L N 0.499 121.582 121.223 -0.233 0.000 2.083 200 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 200 L C 2.407 179.183 176.870 -0.157 0.000 1.083 200 L CA 1.336 56.108 54.840 -0.113 0.000 0.752 200 L CB -0.249 41.768 42.059 -0.069 0.000 0.899 200 L HN 0.130 nan 8.230 nan 0.000 0.433 201 K N -0.275 119.998 120.400 -0.212 0.000 2.097 201 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 201 K C 2.088 178.479 176.600 -0.348 0.000 1.050 201 K CA 1.072 57.221 56.287 -0.231 0.000 0.938 201 K CB 0.034 32.416 32.500 -0.196 0.000 0.718 201 K HN 0.231 nan 8.250 nan 0.000 0.442 202 E N -0.387 119.565 120.200 -0.414 0.000 2.110 202 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 202 E C 0.679 177.065 176.600 -0.358 0.000 0.988 202 E CA 1.037 57.149 56.400 -0.480 0.000 0.804 202 E CB 0.146 29.462 29.700 -0.640 0.000 0.745 202 E HN 0.330 nan 8.360 nan 0.000 0.458 203 Y N -0.141 120.102 120.300 -0.095 0.000 2.470 203 Y HA 0.122 4.671 4.550 -0.001 0.000 0.284 203 Y C -0.029 175.944 175.900 0.122 0.000 1.188 203 Y CA 0.195 58.312 58.100 0.028 0.000 1.269 203 Y CB -0.529 37.911 38.460 -0.033 0.000 1.094 203 Y HN 0.120 nan 8.280 nan 0.000 0.518 204 H N -1.643 117.452 119.070 0.041 0.000 2.770 204 H HA -0.144 4.411 4.556 -0.001 0.000 0.309 204 H C 0.823 176.156 175.328 0.008 0.000 1.206 204 H CA 0.232 56.287 56.048 0.011 0.000 1.147 204 H CB -1.259 28.513 29.762 0.016 0.000 1.422 204 H HN 0.406 nan 8.280 nan 0.000 0.420 205 A N 0.421 123.280 122.820 0.064 0.000 2.327 205 A HA 0.697 5.017 4.320 -0.001 0.000 0.255 205 A C 0.916 178.507 177.584 0.011 0.000 1.099 205 A CA 0.153 52.212 52.037 0.037 0.000 0.801 205 A CB 0.490 19.502 19.000 0.019 0.000 1.062 205 A HN 0.604 nan 8.150 nan 0.000 0.496 206 A N 0.827 123.655 122.820 0.014 0.000 2.407 206 A HA 0.552 4.871 4.320 -0.001 0.000 0.248 206 A C -2.298 175.245 177.584 -0.069 0.000 1.082 206 A CA -1.189 50.848 52.037 -0.001 0.000 0.785 206 A CB -0.795 18.224 19.000 0.032 0.000 1.020 206 A HN 0.601 nan 8.150 nan 0.000 0.489 207 P HA 0.144 nan 4.420 nan 0.000 0.263 207 P C -0.368 176.806 177.300 -0.211 0.000 1.175 207 P CA 0.752 63.615 63.100 -0.395 0.000 0.761 207 P CB 0.436 31.478 31.700 -1.097 0.000 0.794 208 A N 3.608 126.343 122.820 -0.141 0.000 2.331 208 A HA 0.510 4.830 4.320 -0.001 0.000 0.283 208 A C -0.798 176.777 177.584 -0.014 0.000 1.142 208 A CA -0.155 51.866 52.037 -0.026 0.000 0.812 208 A CB -0.125 18.854 19.000 -0.035 0.000 1.074 208 A HN 0.444 nan 8.150 nan 0.000 0.497 209 L N 1.776 123.018 121.223 0.033 0.000 2.349 209 L HA 0.351 4.691 4.340 -0.001 0.000 0.278 209 L C 0.207 176.964 176.870 -0.188 0.000 0.996 209 L CA 0.114 54.905 54.840 -0.083 0.000 0.825 209 L CB 1.743 43.662 42.059 -0.233 0.000 1.243 209 L HN 0.867 nan 8.230 nan 0.000 0.412 210 Q N 1.552 121.265 119.800 -0.145 0.000 2.286 210 Q HA 0.610 4.949 4.340 -0.001 0.000 0.257 210 Q C -0.283 175.610 176.000 -0.178 0.000 0.941 210 Q CA -0.190 55.530 55.803 -0.138 0.000 0.912 210 Q CB 1.107 29.815 28.738 -0.050 0.000 1.192 210 Q HN 0.839 nan 8.270 nan 0.000 0.410 211 G N 2.618 111.312 108.800 -0.177 0.000 2.563 211 G HA2 0.700 4.660 3.960 -0.001 0.000 0.302 211 G HA3 0.700 4.660 3.960 -0.001 0.000 0.302 211 G C -1.377 173.789 174.900 0.443 0.000 1.301 211 G CA -0.515 44.624 45.100 0.064 0.000 0.965 211 G HN 0.774 nan 8.290 nan 0.000 0.480 212 F N -0.242 119.780 119.950 0.120 0.000 2.162 212 F HA 0.035 4.562 4.527 -0.001 0.000 0.528 212 F C 1.192 177.032 175.800 0.066 0.000 1.297 212 F CA 0.591 58.648 58.000 0.093 0.000 1.692 212 F CB -0.555 38.506 39.000 0.101 0.000 2.712 212 F HN 1.833 nan 8.300 nan 0.000 0.722 213 G N 2.324 111.217 108.800 0.155 0.000 2.179 213 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 213 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 213 G C -0.025 174.942 174.900 0.113 0.000 0.977 213 G CA -0.060 45.105 45.100 0.109 0.000 0.641 213 G HN 0.650 nan 8.290 nan 0.000 0.533 214 I N 2.491 123.144 120.570 0.139 0.000 2.421 214 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 214 I C 1.345 177.573 176.117 0.185 0.000 1.089 214 I CA 1.281 62.670 61.300 0.148 0.000 1.354 214 I CB 0.547 38.646 38.000 0.165 0.000 1.413 214 I HN 0.416 nan 8.210 nan 0.000 0.513 215 S N 2.578 118.382 115.700 0.172 0.000 2.817 215 S HA 0.162 4.631 4.470 -0.001 0.000 0.262 215 S C 0.374 175.129 174.600 0.257 0.000 1.051 215 S CA -0.327 58.018 58.200 0.242 0.000 1.185 215 S CB 0.328 63.623 63.200 0.158 0.000 1.152 215 S HN 0.608 nan 8.310 nan 0.000 0.653 216 S N 0.580 116.360 115.700 0.133 0.000 2.599 216 S HA 0.713 5.183 4.470 -0.001 0.000 0.287 216 S C -2.703 171.881 174.600 -0.028 0.000 1.105 216 S CA -1.342 56.897 58.200 0.065 0.000 0.899 216 S CB 1.670 64.904 63.200 0.057 0.000 1.100 216 S HN -0.122 nan 8.310 nan 0.000 0.482 217 P HA -0.106 nan 4.420 nan 0.000 0.215 217 P C 1.462 178.722 177.300 -0.067 0.000 1.153 217 P CA 0.997 64.019 63.100 -0.130 0.000 0.853 217 P CB 0.093 31.713 31.700 -0.133 0.000 0.788 218 E N -0.179 120.001 120.200 -0.033 0.000 2.209 218 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 218 E C 1.972 178.570 176.600 -0.003 0.000 0.993 218 E CA 1.327 57.718 56.400 -0.014 0.000 0.819 218 E CB -0.267 29.432 29.700 -0.001 0.000 0.745 218 E HN 0.360 nan 8.360 nan 0.000 0.477 219 Q N -0.344 119.459 119.800 0.005 0.000 2.123 219 Q HA -0.088 4.251 4.340 -0.001 0.000 0.199 219 Q C 2.309 178.321 176.000 0.020 0.000 0.966 219 Q CA 1.380 57.196 55.803 0.022 0.000 0.845 219 Q CB 0.069 28.834 28.738 0.045 0.000 0.907 219 Q HN 0.254 nan 8.270 nan 0.000 0.439 220 V N -0.213 119.705 119.914 0.007 0.000 2.453 220 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 220 V C 2.069 178.168 176.094 0.008 0.000 1.048 220 V CA 2.123 64.435 62.300 0.019 0.000 1.049 220 V CB -0.433 31.400 31.823 0.017 0.000 0.672 220 V HN 0.465 nan 8.190 nan 0.000 0.457 221 S N 1.216 116.911 115.700 -0.009 0.000 2.402 221 S HA -0.003 4.466 4.470 -0.001 0.000 0.229 221 S C 2.156 176.761 174.600 0.008 0.000 1.021 221 S CA 1.378 59.576 58.200 -0.003 0.000 0.974 221 S CB -0.780 62.412 63.200 -0.012 0.000 0.800 221 S HN 1.080 nan 8.310 nan 0.000 0.484 222 A N 2.177 125.003 122.820 0.009 0.000 1.898 222 A HA 0.373 4.692 4.320 -0.001 0.000 0.216 222 A C 2.555 180.143 177.584 0.006 0.000 1.181 222 A CA 1.570 53.615 52.037 0.013 0.000 0.620 222 A CB -1.491 17.516 19.000 0.011 0.000 0.819 222 A HN 0.828 nan 8.150 nan 0.000 0.442 223 A N -0.328 122.495 122.820 0.004 0.000 1.865 223 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 223 A C 2.242 179.827 177.584 0.002 0.000 1.191 223 A CA 2.009 54.043 52.037 -0.005 0.000 0.623 223 A CB -1.110 17.896 19.000 0.009 0.000 0.826 223 A HN 0.422 nan 8.150 nan 0.000 0.444 224 V N -0.195 119.728 119.914 0.015 0.000 2.287 224 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 224 V C 2.632 178.740 176.094 0.024 0.000 1.053 224 V CA 2.410 64.722 62.300 0.020 0.000 1.027 224 V CB -0.836 31.001 31.823 0.025 0.000 0.646 224 V HN 0.631 nan 8.190 nan 0.000 0.447 225 R N 0.041 120.560 120.500 0.031 0.000 2.117 225 R HA -0.181 4.158 4.340 -0.001 0.000 0.243 225 R C 2.200 178.553 176.300 0.088 0.000 1.143 225 R CA 1.606 57.736 56.100 0.049 0.000 0.968 225 R CB -0.450 29.880 30.300 0.051 0.000 0.863 225 R HN 0.539 nan 8.270 nan 0.000 0.444 226 A N -1.177 121.690 122.820 0.079 0.000 2.066 226 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 226 A C 1.544 179.196 177.584 0.114 0.000 1.157 226 A CA 1.353 53.458 52.037 0.112 0.000 0.670 226 A CB -0.126 18.791 19.000 -0.138 0.000 0.804 226 A HN 0.570 nan 8.150 nan 0.000 0.453 227 G N -3.041 105.786 108.800 0.044 0.000 2.227 227 G HA2 0.251 4.210 3.960 -0.001 0.000 0.168 227 G HA3 0.251 4.210 3.960 -0.001 0.000 0.168 227 G C 0.313 175.201 174.900 -0.020 0.000 1.006 227 G CA 0.092 45.202 45.100 0.016 0.000 0.684 227 G HN 1.376 nan 8.290 nan 0.000 0.489 228 A N 0.364 123.171 122.820 -0.023 0.000 2.322 228 A HA 0.840 5.160 4.320 -0.001 0.000 0.269 228 A C 1.548 179.114 177.584 -0.029 0.000 1.094 228 A CA 0.966 52.980 52.037 -0.038 0.000 0.807 228 A CB 0.931 19.910 19.000 -0.035 0.000 1.047 228 A HN 1.611 nan 8.150 nan 0.000 0.487 229 A N 0.883 123.670 122.820 -0.056 0.000 2.208 229 A HA 0.500 4.819 4.320 -0.001 0.000 0.209 229 A C 1.106 178.749 177.584 0.099 0.000 1.161 229 A CA 1.417 53.441 52.037 -0.022 0.000 0.782 229 A CB -0.539 18.320 19.000 -0.236 0.000 0.816 229 A HN 2.196 nan 8.150 nan 0.000 0.477 230 G N -2.840 105.997 108.800 0.063 0.000 2.341 230 G HA2 0.626 4.585 3.960 -0.001 0.000 0.299 230 G HA3 0.626 4.585 3.960 -0.001 0.000 0.299 230 G C -1.412 173.505 174.900 0.027 0.000 1.274 230 G CA 0.088 45.234 45.100 0.077 0.000 0.853 230 G HN 1.231 nan 8.290 nan 0.000 0.493 231 A N -0.772 122.070 122.820 0.037 0.000 2.520 231 A HA 0.808 5.127 4.320 -0.001 0.000 0.298 231 A C -1.129 176.446 177.584 -0.015 0.000 1.051 231 A CA -0.525 51.528 52.037 0.026 0.000 0.690 231 A CB 1.224 20.288 19.000 0.107 0.000 1.281 231 A HN 0.898 nan 8.150 nan 0.000 0.402 232 I N 1.212 121.749 120.570 -0.054 0.000 2.412 232 I HA 0.584 4.754 4.170 -0.001 0.000 0.296 232 I C 0.282 176.444 176.117 0.074 0.000 0.987 232 I CA -0.460 60.800 61.300 -0.067 0.000 1.180 232 I CB 2.096 40.041 38.000 -0.090 0.000 1.340 232 I HN 0.533 nan 8.210 nan 0.000 0.455 233 S N 3.191 118.949 115.700 0.097 0.000 2.672 233 S HA 0.698 5.167 4.470 -0.001 0.000 0.291 233 S C 0.155 174.890 174.600 0.227 0.000 1.145 233 S CA -0.279 58.061 58.200 0.234 0.000 1.013 233 S CB 1.482 64.967 63.200 0.475 0.000 1.017 233 S HN 0.855 nan 8.310 nan 0.000 0.487 234 G N 2.109 111.016 108.800 0.179 0.000 2.834 234 G HA2 0.093 4.053 3.960 -0.001 0.000 0.204 234 G HA3 0.093 4.053 3.960 -0.001 0.000 0.204 234 G C 1.247 176.246 174.900 0.165 0.000 1.176 234 G CA 0.406 45.635 45.100 0.215 0.000 0.818 234 G HN 0.649 nan 8.290 nan 0.000 0.638 235 S N 1.555 117.290 115.700 0.057 0.000 2.402 235 S HA -0.090 4.380 4.470 -0.001 0.000 0.233 235 S C 2.628 177.232 174.600 0.007 0.000 1.030 235 S CA 1.461 59.675 58.200 0.024 0.000 1.003 235 S CB -0.296 62.889 63.200 -0.025 0.000 0.813 235 S HN 0.585 nan 8.310 nan 0.000 0.477 236 A N 1.333 124.163 122.820 0.017 0.000 1.969 236 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 236 A C 1.979 179.416 177.584 -0.245 0.000 1.169 236 A CA 0.890 52.861 52.037 -0.110 0.000 0.635 236 A CB -0.410 18.585 19.000 -0.007 0.000 0.810 236 A HN 0.409 nan 8.150 nan 0.000 0.445 237 I N -0.211 120.341 120.570 -0.031 0.000 2.193 237 I HA -0.134 4.035 4.170 -0.001 0.000 0.240 237 I C 2.442 178.551 176.117 -0.013 0.000 1.084 237 I CA 1.107 62.411 61.300 0.006 0.000 1.365 237 I CB -1.265 36.839 38.000 0.173 0.000 1.064 237 I HN 0.128 nan 8.210 nan 0.000 0.410 238 V N 1.012 120.951 119.914 0.041 0.000 2.490 238 V HA -0.256 3.863 4.120 -0.001 0.000 0.250 238 V C 2.496 178.586 176.094 -0.006 0.000 1.061 238 V CA 1.550 63.874 62.300 0.040 0.000 1.064 238 V CB -0.816 31.065 31.823 0.097 0.000 0.670 238 V HN 0.380 nan 8.190 nan 0.000 0.461 239 K N -0.216 120.159 120.400 -0.042 0.000 2.148 239 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 239 K C 1.968 178.525 176.600 -0.072 0.000 1.050 239 K CA 1.243 57.494 56.287 -0.059 0.000 0.942 239 K CB -0.170 32.281 32.500 -0.082 0.000 0.724 239 K HN 0.437 nan 8.250 nan 0.000 0.446 240 I N 0.599 121.107 120.570 -0.103 0.000 2.394 240 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 240 I C 1.954 178.047 176.117 -0.040 0.000 1.136 240 I CA 0.965 62.213 61.300 -0.087 0.000 1.425 240 I CB -0.172 37.758 38.000 -0.116 0.000 1.079 240 I HN 0.140 nan 8.210 nan 0.000 0.425 241 I N 0.556 121.110 120.570 -0.026 0.000 2.163 241 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 241 I C 2.626 178.738 176.117 -0.009 0.000 1.081 241 I CA 1.461 62.755 61.300 -0.009 0.000 1.353 241 I CB -0.436 37.564 38.000 -0.000 0.000 1.054 241 I HN 0.248 nan 8.210 nan 0.000 0.407 242 E N 1.222 121.416 120.200 -0.010 0.000 2.070 242 E HA -0.313 4.037 4.350 -0.001 0.000 0.197 242 E C 2.174 178.767 176.600 -0.012 0.000 1.004 242 E CA 1.669 58.063 56.400 -0.009 0.000 0.805 242 E CB 0.046 29.739 29.700 -0.011 0.000 0.744 242 E HN 0.274 nan 8.360 nan 0.000 0.451 243 K N 0.068 120.457 120.400 -0.019 0.000 2.097 243 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 243 K C 0.687 177.280 176.600 -0.012 0.000 1.049 243 K CA 1.596 57.872 56.287 -0.019 0.000 0.933 243 K CB 0.075 32.559 32.500 -0.028 0.000 0.717 243 K HN 0.051 nan 8.250 nan 0.000 0.442 244 N N -0.074 118.620 118.700 -0.010 0.000 2.328 244 N HA 0.152 4.892 4.740 -0.001 0.000 0.247 244 N C 0.317 175.826 175.510 -0.002 0.000 1.165 244 N CA -0.149 52.898 53.050 -0.005 0.000 0.873 244 N CB 0.466 38.951 38.487 -0.004 0.000 1.125 244 N HN 0.007 nan 8.380 nan 0.000 0.513 245 L N 0.026 121.249 121.223 -0.001 0.000 2.079 245 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 245 L C 2.318 179.189 176.870 0.002 0.000 1.081 245 L CA 1.335 56.175 54.840 0.001 0.000 0.752 245 L CB -0.324 41.736 42.059 0.002 0.000 0.896 245 L HN 0.330 nan 8.230 nan 0.000 0.433 246 A N -0.823 121.998 122.820 0.001 0.000 2.119 246 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 246 A C 1.163 178.748 177.584 0.002 0.000 1.152 246 A CA 0.994 53.032 52.037 0.002 0.000 0.708 246 A CB -0.226 18.775 19.000 0.001 0.000 0.805 246 A HN 0.423 nan 8.150 nan 0.000 0.460 247 S N -1.134 114.568 115.700 0.002 0.000 2.395 247 S HA 0.473 4.942 4.470 -0.001 0.000 0.207 247 S C -2.347 172.255 174.600 0.005 0.000 1.454 247 S CA -1.151 57.051 58.200 0.003 0.000 1.211 247 S CB 1.466 64.668 63.200 0.003 0.000 1.093 247 S HN 0.007 nan 8.310 nan 0.000 0.472 248 P HA -0.122 nan 4.420 nan 0.000 0.216 248 P C 1.358 178.663 177.300 0.008 0.000 1.153 248 P CA 1.146 64.250 63.100 0.006 0.000 0.858 248 P CB 0.179 31.883 31.700 0.006 0.000 0.789 249 K N -0.744 119.661 120.400 0.008 0.000 2.057 249 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 249 K C 2.387 178.994 176.600 0.011 0.000 1.049 249 K CA 1.157 57.450 56.287 0.010 0.000 0.931 249 K CB -0.395 32.110 32.500 0.008 0.000 0.714 249 K HN 0.027 nan 8.250 nan 0.000 0.440 250 Q N 0.085 119.891 119.800 0.009 0.000 2.119 250 Q HA -0.139 4.200 4.340 -0.001 0.000 0.201 250 Q C 2.038 178.045 176.000 0.011 0.000 0.972 250 Q CA 1.270 57.079 55.803 0.010 0.000 0.847 250 Q CB 0.018 28.760 28.738 0.007 0.000 0.903 250 Q HN 0.408 nan 8.270 nan 0.000 0.433 251 M N 0.033 119.638 119.600 0.010 0.000 2.065 251 M HA -0.223 4.256 4.480 -0.001 0.000 0.259 251 M C 2.063 178.374 176.300 0.018 0.000 1.069 251 M CA 1.446 56.752 55.300 0.010 0.000 1.110 251 M CB -0.116 32.489 32.600 0.008 0.000 1.328 251 M HN 0.189 nan 8.290 nan 0.000 0.405 252 L N -0.334 120.901 121.223 0.020 0.000 2.046 252 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 252 L C 2.728 179.618 176.870 0.033 0.000 1.077 252 L CA 1.229 56.085 54.840 0.027 0.000 0.747 252 L CB -1.103 40.969 42.059 0.023 0.000 0.896 252 L HN 0.376 nan 8.230 nan 0.000 0.432 253 A N -0.271 122.566 122.820 0.028 0.000 1.933 253 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 253 A C 2.246 179.854 177.584 0.040 0.000 1.175 253 A CA 1.855 53.910 52.037 0.030 0.000 0.628 253 A CB -0.454 18.559 19.000 0.022 0.000 0.814 253 A HN 0.447 nan 8.150 nan 0.000 0.444 254 E N -1.017 119.206 120.200 0.038 0.000 2.152 254 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 254 E C 1.751 178.400 176.600 0.083 0.000 0.983 254 E CA 0.500 56.929 56.400 0.048 0.000 0.818 254 E CB -0.062 29.652 29.700 0.024 0.000 0.758 254 E HN 0.388 nan 8.360 nan 0.000 0.467 255 L N 0.970 122.240 121.223 0.077 0.000 2.083 255 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 255 L C 2.304 179.263 176.870 0.147 0.000 1.083 255 L CA 1.548 56.460 54.840 0.119 0.000 0.752 255 L CB -0.753 41.357 42.059 0.084 0.000 0.899 255 L HN 0.055 nan 8.230 nan 0.000 0.433 256 R N -0.953 119.604 120.500 0.095 0.000 2.070 256 R HA -0.155 4.184 4.340 -0.001 0.000 0.233 256 R C 2.322 178.664 176.300 0.070 0.000 1.137 256 R CA 1.840 57.984 56.100 0.074 0.000 0.945 256 R CB -0.082 30.246 30.300 0.048 0.000 0.845 256 R HN 0.321 nan 8.270 nan 0.000 0.430 257 S N 0.395 116.140 115.700 0.076 0.000 2.370 257 S HA -0.192 4.277 4.470 -0.001 0.000 0.226 257 S C 1.517 176.162 174.600 0.074 0.000 1.033 257 S CA 1.530 59.767 58.200 0.062 0.000 1.011 257 S CB -0.486 62.755 63.200 0.069 0.000 0.852 257 S HN 0.372 nan 8.310 nan 0.000 0.457 258 F N 2.441 122.382 119.950 -0.014 0.000 2.084 258 F HA -0.105 4.422 4.527 -0.001 0.000 0.296 258 F C 2.429 178.187 175.800 -0.070 0.000 1.111 258 F CA 1.463 59.445 58.000 -0.030 0.000 1.224 258 F CB -0.668 38.335 39.000 0.004 0.000 0.991 258 F HN 0.079 nan 8.300 nan 0.000 0.471 259 V N -0.973 118.938 119.914 -0.005 0.000 2.626 259 V HA -0.160 3.959 4.120 -0.001 0.000 0.252 259 V C 2.110 178.072 176.094 -0.220 0.000 1.067 259 V CA 2.357 64.576 62.300 -0.134 0.000 1.081 259 V CB -0.772 31.192 31.823 0.235 0.000 0.686 259 V HN 0.382 nan 8.190 nan 0.000 0.468 260 S N 1.008 116.631 115.700 -0.128 0.000 2.368 260 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 260 S C 2.254 176.739 174.600 -0.193 0.000 1.029 260 S CA 1.572 59.702 58.200 -0.116 0.000 0.988 260 S CB -0.633 62.531 63.200 -0.059 0.000 0.838 260 S HN 0.948 nan 8.310 nan 0.000 0.462 261 A N 1.031 123.706 122.820 -0.243 0.000 1.902 261 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 261 A C 2.119 179.469 177.584 -0.391 0.000 1.181 261 A CA 1.613 53.491 52.037 -0.265 0.000 0.623 261 A CB -0.553 18.306 19.000 -0.235 0.000 0.818 261 A HN 0.404 nan 8.150 nan 0.000 0.443 262 M N -0.759 118.445 119.600 -0.660 0.000 2.132 262 M HA -0.048 4.431 4.480 -0.001 0.000 0.263 262 M C 1.984 177.860 176.300 -0.706 0.000 1.065 262 M CA 1.829 56.590 55.300 -0.900 0.000 1.122 262 M CB -0.277 31.322 32.600 -1.668 0.000 1.365 262 M HN 0.292 nan 8.290 nan 0.000 0.411 263 K N 0.127 120.194 120.400 -0.555 0.000 2.057 263 K HA 0.009 4.328 4.320 -0.001 0.000 0.207 263 K C 1.778 178.292 176.600 -0.143 0.000 1.049 263 K CA 1.815 57.971 56.287 -0.218 0.000 0.931 263 K CB -0.744 31.710 32.500 -0.076 0.000 0.714 263 K HN 0.317 nan 8.250 nan 0.000 0.440 264 A N 0.366 123.091 122.820 -0.157 0.000 1.978 264 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 264 A C 2.267 179.794 177.584 -0.095 0.000 1.170 264 A CA 1.983 53.958 52.037 -0.104 0.000 0.636 264 A CB -0.897 18.043 19.000 -0.099 0.000 0.810 264 A HN 0.396 nan 8.150 nan 0.000 0.448 265 A N 0.143 122.883 122.820 -0.134 0.000 2.172 265 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 265 A C 2.233 179.781 177.584 -0.061 0.000 1.154 265 A CA 1.712 53.688 52.037 -0.102 0.000 0.701 265 A CB -0.675 18.245 19.000 -0.134 0.000 0.789 265 A HN 0.955 nan 8.150 nan 0.000 0.465 266 S N -1.324 114.346 115.700 -0.050 0.000 2.558 266 S HA 0.202 4.671 4.470 -0.001 0.000 0.217 266 S C 0.977 175.581 174.600 0.006 0.000 0.975 266 S CA -0.201 57.998 58.200 -0.001 0.000 0.912 266 S CB -0.034 63.188 63.200 0.038 0.000 0.776 266 S HN 0.475 nan 8.310 nan 0.000 0.526 267 R N 0.000 120.495 120.500 -0.009 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 267 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535