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 3lb6_1_C DATA FIRST_RESID 31 DATA SEQUENCE KVNPPQDFEI VDPGYLGYLY LQWQPPLSXX XXXXcTVEYE LKYRNIGSET DATA SEQUENCE WKTIITKNLH YKDGFDLNKG IEAXIHTLLP WQcTNGSEVQ SSWAETTYWI DATA SEQUENCE SPQGIPETXV QDMDcVYYNW QYLLcSWKPG XXXXXXTNYN LFYWYEGLDH DATA SEQUENCE ALQcVDYIKA XXQNIGcRFP YLEASDYKDF YICVNGSXXX XXIRSSYFTF DATA SEQUENCE QLQNIVKPLP PVYLTFTXXX XXXXKLKWSI PLGPIPARcF DYEIEIXXXX DATA SEQUENCE XXXXTATVEN ETYXXXXXXX XXXXXFVVRS KVNIYcSDDG IWSEWSDK 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.563 176.600 -0.062 0.000 0.988 31 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 31 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 32 V N 1.377 121.244 119.914 -0.078 0.000 3.114 32 V HA 0.675 4.793 4.120 -0.004 0.000 0.308 32 V C -1.262 174.792 176.094 -0.066 0.000 1.168 32 V CA -0.959 61.300 62.300 -0.069 0.000 1.015 32 V CB 2.266 34.039 31.823 -0.085 0.000 1.050 32 V HN 0.992 nan 8.190 nan 0.000 0.433 33 N N 3.531 122.209 118.700 -0.038 0.000 2.508 33 N HA 0.519 5.257 4.740 -0.004 0.000 0.285 33 N C -2.734 172.763 175.510 -0.022 0.000 1.144 33 N CA -1.194 51.841 53.050 -0.025 0.000 0.978 33 N CB 1.447 39.935 38.487 0.001 0.000 1.180 33 N HN 0.468 nan 8.380 nan 0.000 0.484 34 P HA 0.277 nan 4.420 nan 0.000 0.274 34 P C -2.413 174.896 177.300 0.014 0.000 1.246 34 P CA -0.973 62.106 63.100 -0.034 0.000 0.795 34 P CB -0.266 31.409 31.700 -0.043 0.000 1.006 35 P HA 0.064 nan 4.420 nan 0.000 0.270 35 P C -0.399 176.955 177.300 0.091 0.000 1.227 35 P CA 0.283 63.407 63.100 0.041 0.000 0.788 35 P CB 0.322 31.897 31.700 -0.208 0.000 0.926 36 Q N 0.359 120.252 119.800 0.156 0.000 2.204 36 Q HA 0.233 4.571 4.340 -0.004 0.000 0.254 36 Q C -0.225 175.902 176.000 0.212 0.000 0.981 36 Q CA -0.638 55.257 55.803 0.153 0.000 0.897 36 Q CB 0.648 29.456 28.738 0.116 0.000 1.273 36 Q HN 0.387 nan 8.270 nan 0.000 0.464 37 D N 0.062 120.571 120.400 0.181 0.000 2.911 37 D HA -0.218 4.420 4.640 -0.004 0.000 0.227 37 D C -0.609 175.850 176.300 0.265 0.000 1.164 37 D CA 0.766 54.869 54.000 0.171 0.000 0.782 37 D CB -1.443 39.427 40.800 0.116 0.000 1.094 37 D HN 0.352 nan 8.370 nan 0.000 0.425 38 F N 2.005 122.039 119.950 0.140 0.000 2.539 38 F HA 0.105 4.630 4.527 -0.004 0.000 0.393 38 F C 0.938 176.813 175.800 0.125 0.000 1.032 38 F CA -0.228 57.875 58.000 0.171 0.000 1.120 38 F CB 0.084 39.162 39.000 0.130 0.000 1.014 38 F HN 0.115 nan 8.300 nan 0.000 0.546 39 E N 5.846 125.975 120.200 -0.119 0.000 2.356 39 E HA 0.522 4.870 4.350 -0.004 0.000 0.275 39 E C -1.518 174.906 176.600 -0.293 0.000 0.904 39 E CA -0.981 55.283 56.400 -0.226 0.000 0.757 39 E CB 1.766 31.419 29.700 -0.080 0.000 1.232 39 E HN 0.489 nan 8.360 nan 0.000 0.442 40 I N 2.375 122.752 120.570 -0.323 0.000 2.321 40 I HA 0.267 4.435 4.170 -0.004 0.000 0.291 40 I C -0.670 175.187 176.117 -0.434 0.000 0.998 40 I CA -1.051 60.030 61.300 -0.365 0.000 1.227 40 I CB 1.610 39.361 38.000 -0.415 0.000 1.368 40 I HN 0.354 nan 8.210 nan 0.000 0.466 41 V N 5.097 124.766 119.914 -0.408 0.000 2.483 41 V HA 0.287 4.405 4.120 -0.004 0.000 0.295 41 V C -0.353 175.338 176.094 -0.671 0.000 1.035 41 V CA -0.601 61.426 62.300 -0.456 0.000 0.896 41 V CB 1.965 33.635 31.823 -0.256 0.000 0.986 41 V HN 0.591 nan 8.190 nan 0.000 0.447 42 D N 5.149 125.123 120.400 -0.710 0.000 2.427 42 D HA 0.417 5.055 4.640 -0.004 0.000 0.226 42 D C -1.715 174.183 176.300 -0.670 0.000 1.076 42 D CA -1.941 51.633 54.000 -0.711 0.000 0.849 42 D CB 2.167 42.608 40.800 -0.598 0.000 1.052 42 D HN 0.238 nan 8.370 nan 0.000 0.515 43 P HA 0.163 nan 4.420 nan 0.000 0.230 43 P C 0.586 177.297 177.300 -0.982 0.000 1.158 43 P CA 0.470 62.974 63.100 -0.993 0.000 0.769 43 P CB 0.359 31.218 31.700 -1.402 0.000 0.807 44 G N -1.593 106.740 108.800 -0.777 0.000 2.142 44 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.225 44 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.225 44 G C 0.354 174.904 174.900 -0.583 0.000 1.015 44 G CA -0.280 44.485 45.100 -0.558 0.000 0.716 44 G HN 0.388 nan 8.290 nan 0.000 0.508 45 Y N -0.702 119.214 120.300 -0.640 0.000 2.462 45 Y HA 0.371 4.920 4.550 -0.003 0.000 0.293 45 Y C 1.748 177.299 175.900 -0.581 0.000 1.195 45 Y CA -0.108 57.391 58.100 -1.002 0.000 1.276 45 Y CB 0.396 37.704 38.460 -1.920 0.000 1.082 45 Y HN 0.253 nan 8.280 nan 0.000 0.514 46 L N -0.273 120.842 121.223 -0.181 0.000 4.406 46 L HA -0.252 4.086 4.340 -0.004 0.000 0.406 46 L C 0.986 177.865 176.870 0.014 0.000 1.133 46 L CA 1.137 56.026 54.840 0.082 0.000 0.974 46 L CB -1.636 40.566 42.059 0.237 0.000 2.152 46 L HN 0.448 nan 8.230 nan 0.000 0.736 47 G N -2.609 106.044 108.800 -0.245 0.000 2.977 47 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.211 47 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.211 47 G C -0.072 174.704 174.900 -0.206 0.000 0.994 47 G CA -0.101 44.885 45.100 -0.190 0.000 0.795 47 G HN 0.287 nan 8.290 nan 0.000 0.518 48 Y N 2.262 122.222 120.300 -0.566 0.000 2.404 48 Y HA 0.711 5.259 4.550 -0.003 0.000 0.344 48 Y C 0.126 175.899 175.900 -0.211 0.000 0.995 48 Y CA -0.502 57.444 58.100 -0.256 0.000 1.201 48 Y CB 0.391 38.732 38.460 -0.199 0.000 1.151 48 Y HN 0.077 nan 8.280 nan 0.000 0.517 49 L N 6.897 127.859 121.223 -0.435 0.000 2.354 49 L HA 0.470 4.808 4.340 -0.004 0.000 0.269 49 L C -1.113 175.598 176.870 -0.266 0.000 1.005 49 L CA -1.097 53.479 54.840 -0.440 0.000 0.819 49 L CB 2.182 44.016 42.059 -0.376 0.000 1.311 49 L HN 0.602 nan 8.230 nan 0.000 0.423 50 Y N 1.957 122.038 120.300 -0.364 0.000 2.361 50 Y HA 0.545 5.093 4.550 -0.004 0.000 0.332 50 Y C -0.470 175.317 175.900 -0.188 0.000 1.101 50 Y CA -1.232 56.722 58.100 -0.243 0.000 1.137 50 Y CB 2.023 40.363 38.460 -0.199 0.000 1.207 50 Y HN 0.267 nan 8.280 nan 0.000 0.463 51 L N 3.261 124.563 121.223 0.131 0.000 2.322 51 L HA 0.453 4.791 4.340 -0.004 0.000 0.281 51 L C -0.633 176.391 176.870 0.257 0.000 1.014 51 L CA -0.404 54.533 54.840 0.161 0.000 0.815 51 L CB 1.722 43.971 42.059 0.317 0.000 1.247 51 L HN 0.602 nan 8.230 nan 0.000 0.421 52 Q N 2.136 122.065 119.800 0.216 0.000 2.451 52 Q HA 0.766 5.104 4.340 -0.004 0.000 0.281 52 Q C -1.671 174.555 176.000 0.377 0.000 1.099 52 Q CA -0.827 55.033 55.803 0.094 0.000 0.806 52 Q CB 3.011 31.722 28.738 -0.045 0.000 1.419 52 Q HN 0.627 nan 8.270 nan 0.000 0.427 53 W N -0.787 120.578 121.300 0.108 0.000 3.066 53 W HA 0.517 5.175 4.660 -0.004 0.000 0.330 53 W C -1.672 174.834 176.519 -0.022 0.000 1.253 53 W CA -0.794 56.596 57.345 0.075 0.000 1.187 53 W CB 0.759 30.245 29.460 0.043 0.000 1.434 53 W HN 0.251 nan 8.180 nan 0.000 0.572 54 Q N 1.363 121.290 119.800 0.212 0.000 2.248 54 Q HA 0.509 4.847 4.340 -0.004 0.000 0.263 54 Q C -2.297 173.830 176.000 0.211 0.000 1.007 54 Q CA -2.155 53.718 55.803 0.116 0.000 0.877 54 Q CB 1.439 30.228 28.738 0.086 0.000 1.315 54 Q HN 0.162 nan 8.270 nan 0.000 0.454 55 P HA 0.052 nan 4.420 nan 0.000 0.267 55 P C -2.276 175.150 177.300 0.210 0.000 1.201 55 P CA -0.598 62.667 63.100 0.275 0.000 0.775 55 P CB -0.253 31.576 31.700 0.215 0.000 0.854 56 P HA 0.245 nan 4.420 nan 0.000 0.312 56 P C -0.705 176.649 177.300 0.090 0.000 1.307 56 P CA -0.117 63.062 63.100 0.132 0.000 0.738 56 P CB 0.462 32.231 31.700 0.114 0.000 1.422 57 L N -0.942 120.315 121.223 0.056 0.000 2.346 57 L HA 0.517 4.855 4.340 -0.004 0.000 0.276 57 L C 0.069 176.953 176.870 0.023 0.000 1.006 57 L CA -0.381 54.483 54.840 0.040 0.000 0.817 57 L CB 1.515 43.594 42.059 0.033 0.000 1.272 57 L HN 0.467 nan 8.230 nan 0.000 0.421 66 T N 0.266 114.762 114.554 -0.096 0.000 2.933 66 T HA 0.663 5.011 4.350 -0.004 0.000 0.305 66 T C -1.395 173.236 174.700 -0.114 0.000 1.092 66 T CA -0.180 61.872 62.100 -0.081 0.000 1.008 66 T CB 1.446 70.272 68.868 -0.069 0.000 1.102 66 T HN 1.315 nan 8.240 nan 0.000 0.469 67 V N 4.297 124.144 119.914 -0.113 0.000 2.532 67 V HA 0.656 4.774 4.120 -0.004 0.000 0.295 67 V C -0.102 175.805 176.094 -0.311 0.000 1.041 67 V CA -0.883 61.288 62.300 -0.216 0.000 0.926 67 V CB 1.705 33.400 31.823 -0.213 0.000 0.992 67 V HN 0.788 nan 8.190 nan 0.000 0.457 68 E N 1.979 121.935 120.200 -0.408 0.000 2.221 68 E HA 0.580 4.928 4.350 -0.004 0.000 0.268 68 E C -1.654 174.563 176.600 -0.638 0.000 0.933 68 E CA -0.511 55.669 56.400 -0.367 0.000 0.809 68 E CB 2.351 31.935 29.700 -0.193 0.000 1.190 68 E HN 0.624 nan 8.360 nan 0.000 0.406 69 Y N -0.128 120.155 120.300 -0.027 0.000 2.391 69 Y HA 0.258 4.806 4.550 -0.004 0.000 0.341 69 Y C 0.264 176.057 175.900 -0.180 0.000 0.965 69 Y CA -0.818 57.186 58.100 -0.160 0.000 1.067 69 Y CB 1.819 40.077 38.460 -0.337 0.000 1.199 69 Y HN 0.365 nan 8.280 nan 0.000 0.450 70 E N 3.666 123.792 120.200 -0.123 0.000 2.109 70 E HA 0.458 4.806 4.350 -0.004 0.000 0.278 70 E C -1.801 174.662 176.600 -0.229 0.000 0.954 70 E CA -0.895 55.391 56.400 -0.192 0.000 0.779 70 E CB 0.922 30.466 29.700 -0.260 0.000 1.093 70 E HN 0.569 nan 8.360 nan 0.000 0.401 71 L N 5.057 126.215 121.223 -0.109 0.000 2.305 71 L HA 0.467 4.804 4.340 -0.004 0.000 0.284 71 L C -1.207 175.695 176.870 0.054 0.000 1.013 71 L CA -0.330 54.504 54.840 -0.011 0.000 0.819 71 L CB 1.063 43.167 42.059 0.075 0.000 1.227 71 L HN 0.440 nan 8.230 nan 0.000 0.417 72 K N 5.343 125.780 120.400 0.062 0.000 2.208 72 K HA 0.680 4.998 4.320 -0.004 0.000 0.247 72 K C -1.640 175.201 176.600 0.401 0.000 0.953 72 K CA -0.654 55.655 56.287 0.037 0.000 0.837 72 K CB 2.404 34.758 32.500 -0.243 0.000 1.131 72 K HN 0.694 nan 8.250 nan 0.000 0.431 73 Y N -1.664 118.962 120.300 0.542 0.000 2.741 73 Y HA 0.563 5.111 4.550 -0.004 0.000 0.339 73 Y C -1.243 174.798 175.900 0.234 0.000 1.226 73 Y CA -1.471 56.908 58.100 0.464 0.000 1.072 73 Y CB 1.358 40.077 38.460 0.432 0.000 1.331 73 Y HN 0.723 nan 8.280 nan 0.000 0.453 74 R N 0.895 121.595 120.500 0.333 0.000 2.829 74 R HA 0.391 4.729 4.340 -0.004 0.000 0.283 74 R C -2.327 174.040 176.300 0.112 0.000 1.013 74 R CA -0.983 55.176 56.100 0.098 0.000 0.848 74 R CB 0.884 30.925 30.300 -0.431 0.000 1.291 74 R HN 0.831 nan 8.270 nan 0.000 0.496 75 N N 0.568 119.334 118.700 0.110 0.000 2.488 75 N HA 0.284 5.022 4.740 -0.004 0.000 0.274 75 N C -0.319 175.152 175.510 -0.065 0.000 1.111 75 N CA -0.483 52.614 53.050 0.080 0.000 0.974 75 N CB 0.823 39.381 38.487 0.119 0.000 1.089 75 N HN 0.313 nan 8.380 nan 0.000 0.465 76 I N 1.985 122.507 120.570 -0.081 0.000 2.742 76 I HA 0.031 4.199 4.170 -0.004 0.000 0.287 76 I C 1.531 177.587 176.117 -0.101 0.000 1.186 76 I CA 0.621 61.843 61.300 -0.130 0.000 1.417 76 I CB -0.117 37.800 38.000 -0.139 0.000 1.377 76 I HN 0.876 nan 8.210 nan 0.000 0.556 77 G N 3.662 112.392 108.800 -0.117 0.000 2.380 77 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.197 77 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.197 77 G C 0.354 175.203 174.900 -0.084 0.000 1.001 77 G CA -0.009 45.043 45.100 -0.080 0.000 0.668 77 G HN 0.625 nan 8.290 nan 0.000 0.483 78 S N 0.437 116.065 115.700 -0.119 0.000 2.545 78 S HA 0.487 4.955 4.470 -0.004 0.000 0.275 78 S C 1.129 175.621 174.600 -0.179 0.000 1.299 78 S CA 0.226 58.349 58.200 -0.128 0.000 1.048 78 S CB 1.241 64.363 63.200 -0.131 0.000 0.938 78 S HN 0.343 nan 8.310 nan 0.000 0.496 79 E N 2.096 122.227 120.200 -0.114 0.000 2.478 79 E HA 0.057 4.405 4.350 -0.004 0.000 0.194 79 E C -0.095 176.461 176.600 -0.075 0.000 1.045 79 E CA 0.355 56.704 56.400 -0.085 0.000 0.868 79 E CB 0.439 30.121 29.700 -0.030 0.000 0.885 79 E HN 0.524 nan 8.360 nan 0.000 0.505 80 T N 0.052 114.540 114.554 -0.109 0.000 2.888 80 T HA 0.319 4.667 4.350 -0.004 0.000 0.284 80 T C -0.974 173.644 174.700 -0.137 0.000 1.017 80 T CA -0.625 61.453 62.100 -0.037 0.000 1.022 80 T CB 0.958 69.826 68.868 -0.001 0.000 1.013 80 T HN 0.038 nan 8.240 nan 0.000 0.465 81 W N 2.388 123.643 121.300 -0.074 0.000 2.391 81 W HA 0.455 5.113 4.660 -0.004 0.000 0.311 81 W C 0.263 176.667 176.519 -0.191 0.000 1.087 81 W CA -0.903 56.368 57.345 -0.123 0.000 1.209 81 W CB 0.608 29.978 29.460 -0.151 0.000 1.273 81 W HN 0.390 nan 8.180 nan 0.000 0.482 82 K N 2.499 122.827 120.400 -0.120 0.000 2.379 82 K HA 0.322 4.640 4.320 -0.004 0.000 0.284 82 K C 0.018 176.343 176.600 -0.458 0.000 1.044 82 K CA 0.131 56.214 56.287 -0.339 0.000 0.974 82 K CB 0.494 32.685 32.500 -0.514 0.000 0.962 82 K HN 0.277 nan 8.250 nan 0.000 0.474 83 T N 3.324 117.738 114.554 -0.233 0.000 2.856 83 T HA 0.663 5.011 4.350 -0.004 0.000 0.283 83 T C -0.532 174.089 174.700 -0.133 0.000 1.008 83 T CA -0.782 61.218 62.100 -0.167 0.000 0.997 83 T CB 0.696 69.522 68.868 -0.070 0.000 0.992 83 T HN 0.576 nan 8.240 nan 0.000 0.454 84 I N -0.389 120.108 120.570 -0.121 0.000 2.842 84 I HA 0.703 4.871 4.170 -0.004 0.000 0.297 84 I C -1.847 174.222 176.117 -0.080 0.000 1.380 84 I CA -0.992 60.234 61.300 -0.123 0.000 1.018 84 I CB 1.448 39.273 38.000 -0.292 0.000 1.311 84 I HN 0.589 nan 8.210 nan 0.000 0.439 85 I N 3.446 123.992 120.570 -0.040 0.000 2.433 85 I HA 0.724 4.891 4.170 -0.004 0.000 0.292 85 I C -0.163 175.981 176.117 0.046 0.000 1.001 85 I CA -0.422 60.878 61.300 0.000 0.000 1.119 85 I CB 2.132 40.131 38.000 -0.000 0.000 1.289 85 I HN 0.825 nan 8.210 nan 0.000 0.438 86 T N 3.554 118.183 114.554 0.125 0.000 2.896 86 T HA 0.359 4.707 4.350 -0.004 0.000 0.297 86 T C 0.221 175.082 174.700 0.269 0.000 1.108 86 T CA -0.685 61.535 62.100 0.200 0.000 1.004 86 T CB 1.554 70.592 68.868 0.283 0.000 1.159 86 T HN 0.786 nan 8.240 nan 0.000 0.499 87 K N 1.438 121.970 120.400 0.220 0.000 2.353 87 K HA 0.307 4.624 4.320 -0.004 0.000 0.195 87 K C 0.424 177.217 176.600 0.321 0.000 1.031 87 K CA -0.399 56.025 56.287 0.229 0.000 1.079 87 K CB 0.159 32.721 32.500 0.104 0.000 0.857 87 K HN 0.214 nan 8.250 nan 0.000 0.535 88 N N 1.381 120.246 118.700 0.274 0.000 2.347 88 N HA 0.142 4.880 4.740 -0.004 0.000 0.253 88 N C 0.212 175.780 175.510 0.097 0.000 1.274 88 N CA -0.215 52.912 53.050 0.128 0.000 0.941 88 N CB 0.606 39.042 38.487 -0.085 0.000 1.200 88 N HN 0.080 nan 8.380 nan 0.000 0.514 89 L N 0.537 121.613 121.223 -0.244 0.000 2.984 89 L HA 0.271 4.609 4.340 -0.004 0.000 0.246 89 L C -0.519 175.518 176.870 -1.387 0.000 1.268 89 L CA -0.223 54.030 54.840 -0.979 0.000 1.054 89 L CB -0.819 40.902 42.059 -0.563 0.000 1.393 89 L HN 0.713 nan 8.230 nan 0.000 0.532 90 H N -3.472 114.892 119.070 -1.176 0.000 3.020 90 H HA 0.475 5.029 4.556 -0.004 0.000 0.303 90 H C -1.988 173.321 175.328 -0.032 0.000 1.332 90 H CA -0.921 54.705 56.048 -0.704 0.000 1.282 90 H CB 0.915 30.410 29.762 -0.444 0.000 1.928 90 H HN -0.025 nan 8.280 nan 0.000 0.519 91 Y N 0.948 121.275 120.300 0.046 0.000 2.625 91 Y HA 0.632 5.179 4.550 -0.004 0.000 0.338 91 Y C -1.606 174.354 175.900 0.100 0.000 1.123 91 Y CA -0.904 57.258 58.100 0.103 0.000 1.046 91 Y CB 2.185 40.817 38.460 0.288 0.000 1.299 91 Y HN 0.857 nan 8.280 nan 0.000 0.464 92 K N 2.564 122.594 120.400 -0.616 0.000 2.508 92 K HA 0.523 4.841 4.320 -0.004 0.000 0.260 92 K C -2.138 174.202 176.600 -0.433 0.000 0.949 92 K CA -0.994 55.064 56.287 -0.382 0.000 0.834 92 K CB 2.592 34.924 32.500 -0.281 0.000 1.365 92 K HN 0.601 nan 8.250 nan 0.000 0.437 93 D N -0.594 119.628 120.400 -0.296 0.000 2.755 93 D HA 0.283 4.921 4.640 -0.004 0.000 0.277 93 D C -1.324 174.914 176.300 -0.103 0.000 1.261 93 D CA -0.309 53.609 54.000 -0.136 0.000 0.759 93 D CB 1.654 42.300 40.800 -0.255 0.000 1.279 93 D HN 0.573 nan 8.370 nan 0.000 0.420 94 G N 0.621 109.424 108.800 0.004 0.000 2.338 94 G HA2 0.579 4.537 3.960 -0.004 0.000 0.298 94 G HA3 0.579 4.537 3.960 -0.004 0.000 0.298 94 G C -0.875 173.904 174.900 -0.201 0.000 1.140 94 G CA -0.153 45.064 45.100 0.195 0.000 0.860 94 G HN 0.193 nan 8.290 nan 0.000 0.470 95 F N -0.055 119.985 119.950 0.149 0.000 2.631 95 F HA 0.350 4.875 4.527 -0.003 0.000 0.328 95 F C 0.003 175.853 175.800 0.082 0.000 1.067 95 F CA -1.081 56.971 58.000 0.087 0.000 0.969 95 F CB 2.175 41.178 39.000 0.004 0.000 1.332 95 F HN 0.285 nan 8.300 nan 0.000 0.490 96 D N 1.738 122.295 120.400 0.262 0.000 2.365 96 D HA 0.197 4.835 4.640 -0.004 0.000 0.237 96 D C 0.588 176.909 176.300 0.035 0.000 1.190 96 D CA 0.278 54.357 54.000 0.132 0.000 0.867 96 D CB 0.719 41.582 40.800 0.105 0.000 1.050 96 D HN 0.489 nan 8.370 nan 0.000 0.491 97 L N 3.376 124.515 121.223 -0.140 0.000 2.478 97 L HA -0.032 4.306 4.340 -0.004 0.000 0.223 97 L C 1.717 178.361 176.870 -0.378 0.000 1.140 97 L CA 0.061 54.638 54.840 -0.439 0.000 0.842 97 L CB -0.155 41.242 42.059 -1.104 0.000 0.953 97 L HN 0.352 nan 8.230 nan 0.000 0.452 98 N N 0.528 119.142 118.700 -0.144 0.000 2.223 98 N HA -0.085 4.653 4.740 -0.004 0.000 0.185 98 N C 0.668 176.213 175.510 0.057 0.000 1.016 98 N CA 1.084 54.126 53.050 -0.013 0.000 0.863 98 N CB 0.138 38.628 38.487 0.004 0.000 0.983 98 N HN 0.421 nan 8.380 nan 0.000 0.429 99 K N -0.432 120.012 120.400 0.074 0.000 2.288 99 K HA 0.513 4.831 4.320 -0.004 0.000 0.234 99 K C 0.357 177.106 176.600 0.248 0.000 1.037 99 K CA -0.796 55.579 56.287 0.146 0.000 0.914 99 K CB 1.073 33.619 32.500 0.077 0.000 1.197 99 K HN -0.060 nan 8.250 nan 0.000 0.471 100 G N 0.382 109.293 108.800 0.185 0.000 2.451 100 G HA2 0.513 4.471 3.960 -0.004 0.000 0.303 100 G HA3 0.513 4.471 3.960 -0.004 0.000 0.303 100 G C -0.820 174.110 174.900 0.049 0.000 1.166 100 G CA -0.489 44.713 45.100 0.171 0.000 0.884 100 G HN 0.267 nan 8.290 nan 0.000 0.514 101 I N 0.312 120.900 120.570 0.030 0.000 2.441 101 I HA 0.377 4.545 4.170 -0.004 0.000 0.295 101 I C -0.060 176.035 176.117 -0.035 0.000 0.994 101 I CA -0.680 60.593 61.300 -0.045 0.000 1.144 101 I CB 2.169 40.020 38.000 -0.249 0.000 1.314 101 I HN 0.738 nan 8.210 nan 0.000 0.445 102 E N 5.194 125.387 120.200 -0.011 0.000 2.317 102 E HA 0.947 5.295 4.350 -0.004 0.000 0.270 102 E C -1.385 175.338 176.600 0.204 0.000 0.885 102 E CA -1.123 55.312 56.400 0.058 0.000 0.760 102 E CB 2.406 32.131 29.700 0.041 0.000 1.227 102 E HN 0.626 nan 8.360 nan 0.000 0.434 106 H N 2.579 121.401 119.070 -0.414 0.000 2.877 106 H HA 0.545 5.099 4.556 -0.004 0.000 0.347 106 H C -1.161 173.943 175.328 -0.373 0.000 1.042 106 H CA -0.841 54.871 56.048 -0.561 0.000 1.276 106 H CB 0.773 29.866 29.762 -1.116 0.000 1.681 106 H HN 0.480 nan 8.280 nan 0.000 0.521 107 T N 3.373 117.902 114.554 -0.041 0.000 2.934 107 T HA 0.154 4.502 4.350 -0.004 0.000 0.321 107 T C -0.067 174.525 174.700 -0.180 0.000 1.080 107 T CA 0.205 62.252 62.100 -0.089 0.000 1.132 107 T CB 0.073 68.897 68.868 -0.073 0.000 1.039 107 T HN 0.489 nan 8.240 nan 0.000 0.543 108 L N 3.537 124.609 121.223 -0.252 0.000 2.404 108 L HA 0.559 4.897 4.340 -0.004 0.000 0.272 108 L C -1.342 175.394 176.870 -0.222 0.000 0.980 108 L CA -0.682 54.028 54.840 -0.216 0.000 0.836 108 L CB 1.531 43.508 42.059 -0.137 0.000 1.238 108 L HN 0.476 nan 8.230 nan 0.000 0.408 109 L N 7.857 128.970 121.223 -0.184 0.000 2.282 109 L HA 0.669 5.006 4.340 -0.004 0.000 0.288 109 L C -2.158 174.634 176.870 -0.130 0.000 1.033 109 L CA -1.707 53.040 54.840 -0.155 0.000 0.807 109 L CB 1.387 43.371 42.059 -0.125 0.000 1.209 109 L HN 0.450 nan 8.230 nan 0.000 0.423 110 P HA 0.022 nan 4.420 nan 0.000 0.275 110 P C 0.407 177.582 177.300 -0.208 0.000 1.228 110 P CA -0.291 62.666 63.100 -0.238 0.000 0.786 110 P CB 0.303 31.794 31.700 -0.348 0.000 0.927 111 W N 1.991 123.259 121.300 -0.054 0.000 2.611 111 W HA -0.109 4.548 4.660 -0.004 0.000 0.251 111 W C 0.423 176.918 176.519 -0.039 0.000 1.265 111 W CA 0.415 57.731 57.345 -0.047 0.000 1.295 111 W CB -1.275 28.159 29.460 -0.042 0.000 1.129 111 W HN 0.322 nan 8.180 nan 0.000 0.630 112 Q N 1.135 120.574 119.800 -0.600 0.000 2.079 112 Q HA -0.091 4.247 4.340 -0.004 0.000 0.200 112 Q C 2.535 178.446 176.000 -0.149 0.000 0.974 112 Q CA 2.695 58.244 55.803 -0.423 0.000 0.840 112 Q CB -0.934 27.426 28.738 -0.629 0.000 0.898 112 Q HN 0.213 nan 8.270 nan 0.000 0.430 113 c N 0.060 118.559 118.600 -0.169 0.000 2.440 113 c HA -0.211 4.357 4.570 -0.004 0.000 0.282 113 c C 3.051 177.122 174.090 -0.031 0.000 1.223 113 c CA 1.791 58.063 56.329 -0.095 0.000 1.744 113 c CB -1.609 40.837 42.510 -0.107 0.000 2.061 113 c HN 0.781 nan 8.230 nan 0.000 0.456 114 T N -0.795 113.758 114.554 -0.003 0.000 2.759 114 T HA -0.195 4.153 4.350 -0.004 0.000 0.269 114 T C 1.090 175.830 174.700 0.067 0.000 1.042 114 T CA 2.057 64.177 62.100 0.033 0.000 1.140 114 T CB -0.848 68.050 68.868 0.051 0.000 0.864 114 T HN 0.715 nan 8.240 nan 0.000 0.455 115 N N -0.521 118.256 118.700 0.128 0.000 2.778 115 N HA -0.158 4.580 4.740 -0.004 0.000 0.249 115 N C 0.675 176.269 175.510 0.141 0.000 1.069 115 N CA 0.476 53.628 53.050 0.171 0.000 0.831 115 N CB -0.957 37.586 38.487 0.094 0.000 1.142 115 N HN 0.803 nan 8.380 nan 0.000 0.573 116 G N -1.851 107.029 108.800 0.133 0.000 3.392 116 G HA2 0.621 4.579 3.960 -0.004 0.000 0.185 116 G HA3 0.621 4.579 3.960 -0.004 0.000 0.185 116 G C -0.328 174.624 174.900 0.087 0.000 1.206 116 G CA 0.057 45.199 45.100 0.071 0.000 0.776 116 G HN 0.148 nan 8.290 nan 0.000 0.697 117 S N -0.440 115.289 115.700 0.049 0.000 2.713 117 S HA 0.369 4.837 4.470 -0.004 0.000 0.277 117 S C -0.149 174.507 174.600 0.093 0.000 1.168 117 S CA -0.424 57.804 58.200 0.047 0.000 0.994 117 S CB 1.450 64.647 63.200 -0.006 0.000 1.054 117 S HN 0.502 nan 8.310 nan 0.000 0.555 118 E N 1.557 121.808 120.200 0.085 0.000 2.104 118 E HA 0.238 4.586 4.350 -0.004 0.000 0.278 118 E C -1.034 175.548 176.600 -0.030 0.000 1.127 118 E CA -0.360 56.075 56.400 0.059 0.000 0.897 118 E CB 0.273 30.017 29.700 0.074 0.000 1.043 118 E HN 0.232 nan 8.360 nan 0.000 0.410 119 V N 5.088 124.971 119.914 -0.052 0.000 2.732 119 V HA 0.133 4.250 4.120 -0.004 0.000 0.297 119 V C 0.174 176.167 176.094 -0.168 0.000 1.060 119 V CA -0.019 62.220 62.300 -0.101 0.000 1.038 119 V CB 1.182 32.955 31.823 -0.084 0.000 1.003 119 V HN 0.758 nan 8.190 nan 0.000 0.481 120 Q N 2.413 122.075 119.800 -0.229 0.000 2.377 120 Q HA 0.667 5.005 4.340 -0.004 0.000 0.279 120 Q C -0.763 175.015 176.000 -0.370 0.000 1.049 120 Q CA -0.713 54.868 55.803 -0.369 0.000 0.825 120 Q CB 2.090 30.485 28.738 -0.572 0.000 1.401 120 Q HN 0.691 nan 8.270 nan 0.000 0.404 121 S N 1.201 116.664 115.700 -0.395 0.000 2.707 121 S HA 0.604 5.072 4.470 -0.004 0.000 0.276 121 S C 0.156 174.522 174.600 -0.391 0.000 1.179 121 S CA -0.063 57.958 58.200 -0.298 0.000 0.992 121 S CB 1.106 64.194 63.200 -0.187 0.000 1.030 121 S HN 0.824 nan 8.310 nan 0.000 0.554 122 S N -0.312 115.238 115.700 -0.251 0.000 2.603 122 S HA 0.311 4.779 4.470 -0.004 0.000 0.268 122 S C -0.652 173.830 174.600 -0.197 0.000 1.317 122 S CA -0.825 57.241 58.200 -0.223 0.000 1.012 122 S CB -0.404 62.751 63.200 -0.076 0.000 0.926 122 S HN 0.756 nan 8.310 nan 0.000 0.539 123 W N 0.984 122.278 121.300 -0.010 0.000 2.308 123 W HA 0.469 5.127 4.660 -0.004 0.000 0.324 123 W C 0.713 177.199 176.519 -0.054 0.000 1.387 123 W CA -0.241 57.079 57.345 -0.042 0.000 1.250 123 W CB 0.183 29.609 29.460 -0.057 0.000 1.257 123 W HN 0.883 nan 8.180 nan 0.000 0.554 124 A N 3.348 126.237 122.820 0.115 0.000 2.316 124 A HA 0.593 4.910 4.320 -0.004 0.000 0.284 124 A C -0.533 177.184 177.584 0.223 0.000 1.115 124 A CA -0.490 51.602 52.037 0.092 0.000 0.812 124 A CB 0.620 19.581 19.000 -0.066 0.000 1.064 124 A HN 0.687 nan 8.150 nan 0.000 0.489 125 E N -0.295 120.108 120.200 0.339 0.000 2.293 125 E HA 0.644 4.992 4.350 -0.004 0.000 0.270 125 E C -0.734 176.094 176.600 0.380 0.000 0.879 125 E CA -0.447 56.194 56.400 0.402 0.000 0.756 125 E CB 2.421 32.254 29.700 0.223 0.000 1.208 125 E HN 0.638 nan 8.360 nan 0.000 0.428 126 T N 0.486 115.202 114.554 0.269 0.000 2.841 126 T HA 0.698 5.046 4.350 -0.004 0.000 0.296 126 T C -1.337 173.364 174.700 0.001 0.000 1.166 126 T CA -0.441 61.669 62.100 0.017 0.000 1.007 126 T CB 1.489 70.195 68.868 -0.270 0.000 1.253 126 T HN 0.576 nan 8.240 nan 0.000 0.511 127 T N 0.104 114.652 114.554 -0.010 0.000 2.865 127 T HA 0.767 5.115 4.350 -0.004 0.000 0.294 127 T C -1.692 173.045 174.700 0.061 0.000 1.119 127 T CA -0.806 61.298 62.100 0.008 0.000 1.007 127 T CB 1.779 70.649 68.868 0.003 0.000 1.225 127 T HN 0.730 nan 8.240 nan 0.000 0.515 128 Y N -0.290 119.961 120.300 -0.083 0.000 2.521 128 Y HA 0.564 5.112 4.550 -0.004 0.000 0.332 128 Y C -2.551 173.380 175.900 0.053 0.000 1.121 128 Y CA -1.173 56.885 58.100 -0.069 0.000 1.037 128 Y CB 2.062 40.410 38.460 -0.187 0.000 1.330 128 Y HN 1.072 nan 8.280 nan 0.000 0.452 129 W N 8.711 129.456 121.300 -0.926 0.000 3.889 129 W HA 0.456 5.114 4.660 -0.004 0.000 0.310 129 W C -2.000 174.115 176.519 -0.674 0.000 1.167 129 W CA -1.089 55.892 57.345 -0.605 0.000 1.299 129 W CB 0.697 29.965 29.460 -0.320 0.000 1.214 129 W HN 0.457 nan 8.180 nan 0.000 0.451 130 I N 4.929 124.880 120.570 -1.032 0.000 2.828 130 I HA -0.105 4.063 4.170 -0.004 0.000 0.292 130 I C 1.256 176.739 176.117 -1.056 0.000 1.206 130 I CA 0.819 61.591 61.300 -0.879 0.000 1.420 130 I CB 0.031 37.654 38.000 -0.628 0.000 1.368 130 I HN 0.522 nan 8.210 nan 0.000 0.556 131 S N 9.612 124.899 115.700 -0.687 0.000 2.714 131 S HA 0.061 4.529 4.470 -0.004 0.000 0.318 131 S C -2.138 172.158 174.600 -0.507 0.000 1.219 131 S CA -0.898 56.970 58.200 -0.552 0.000 1.175 131 S CB -0.303 62.718 63.200 -0.298 0.000 0.961 131 S HN 0.338 nan 8.310 nan 0.000 0.518 132 P HA 0.310 nan 4.420 nan 0.000 0.276 132 P C -0.635 176.559 177.300 -0.176 0.000 1.253 132 P CA -0.325 62.567 63.100 -0.347 0.000 0.766 132 P CB 0.694 32.225 31.700 -0.282 0.000 0.845 133 Q N 1.576 121.301 119.800 -0.126 0.000 2.195 133 Q HA 0.669 5.007 4.340 -0.004 0.000 0.250 133 Q C 0.542 176.518 176.000 -0.041 0.000 0.988 133 Q CA 0.128 55.886 55.803 -0.075 0.000 0.911 133 Q CB 0.936 29.630 28.738 -0.073 0.000 1.258 133 Q HN 0.708 nan 8.270 nan 0.000 0.475 134 G N -1.255 107.530 108.800 -0.025 0.000 2.916 134 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.533 134 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.533 134 G C -0.596 174.309 174.900 0.008 0.000 1.516 134 G CA -0.456 44.641 45.100 -0.006 0.000 0.944 134 G HN 1.088 nan 8.290 nan 0.000 0.555 135 I N 0.613 121.195 120.570 0.020 0.000 2.312 135 I HA 0.738 4.906 4.170 -0.004 0.000 0.290 135 I C -1.145 174.997 176.117 0.040 0.000 1.008 135 I CA -1.974 59.343 61.300 0.029 0.000 1.226 135 I CB 0.744 38.760 38.000 0.027 0.000 1.371 135 I HN 0.648 nan 8.210 nan 0.000 0.468 136 P HA 0.340 nan 4.420 nan 0.000 0.266 136 P C 0.854 178.188 177.300 0.057 0.000 1.180 136 P CA 2.086 65.217 63.100 0.052 0.000 0.765 136 P CB 0.491 32.223 31.700 0.053 0.000 0.806 137 E N -1.078 119.162 120.200 0.066 0.000 4.071 137 E HA -0.246 4.102 4.350 -0.004 0.000 0.355 137 E C 0.628 177.282 176.600 0.089 0.000 0.653 137 E CA 1.679 58.123 56.400 0.074 0.000 1.298 137 E CB -2.630 27.107 29.700 0.062 0.000 1.712 137 E HN 0.648 nan 8.360 nan 0.000 0.416 141 Q N 1.897 121.756 119.800 0.099 0.000 2.416 141 Q HA 0.538 4.876 4.340 -0.004 0.000 0.279 141 Q C -0.696 175.405 176.000 0.169 0.000 1.101 141 Q CA -0.356 55.529 55.803 0.137 0.000 0.830 141 Q CB 1.859 30.665 28.738 0.113 0.000 1.402 141 Q HN 0.863 nan 8.270 nan 0.000 0.445 142 D N 0.312 120.804 120.400 0.153 0.000 3.076 142 D HA -0.167 4.471 4.640 -0.004 0.000 0.218 142 D C -0.114 176.273 176.300 0.144 0.000 1.156 142 D CA 0.709 54.789 54.000 0.134 0.000 0.921 142 D CB -0.669 40.194 40.800 0.106 0.000 1.113 142 D HN 0.516 nan 8.370 nan 0.000 0.418 143 M N 1.603 121.299 119.600 0.159 0.000 2.336 143 M HA 0.016 4.494 4.480 -0.004 0.000 0.371 143 M C -0.277 176.043 176.300 0.034 0.000 1.542 143 M CA 0.785 56.119 55.300 0.057 0.000 0.959 143 M CB 0.293 32.738 32.600 -0.259 0.000 2.033 143 M HN 0.057 nan 8.290 nan 0.000 0.472 144 D N 4.255 124.679 120.400 0.041 0.000 2.879 144 D HA 0.559 5.197 4.640 -0.004 0.000 0.236 144 D C -1.868 174.417 176.300 -0.026 0.000 1.171 144 D CA -0.352 53.646 54.000 -0.004 0.000 0.868 144 D CB 1.396 42.205 40.800 0.014 0.000 1.598 144 D HN 0.719 nan 8.370 nan 0.000 0.497 145 c N 2.397 120.912 118.600 -0.143 0.000 2.712 145 c HA 0.874 5.441 4.570 -0.004 0.000 0.308 145 c C -0.835 173.061 174.090 -0.324 0.000 1.201 145 c CA -0.473 55.727 56.329 -0.214 0.000 1.554 145 c CB 1.484 43.752 42.510 -0.404 0.000 2.117 145 c HN 0.503 nan 8.230 nan 0.000 0.480 146 V N 2.149 121.874 119.914 -0.316 0.000 2.932 146 V HA 0.347 4.465 4.120 -0.004 0.000 0.307 146 V C -1.472 174.362 176.094 -0.434 0.000 1.147 146 V CA -0.604 61.383 62.300 -0.522 0.000 0.951 146 V CB 2.055 33.365 31.823 -0.856 0.000 1.031 146 V HN 0.733 nan 8.190 nan 0.000 0.426 147 Y N 4.238 124.171 120.300 -0.612 0.000 2.921 147 Y HA 0.499 5.047 4.550 -0.003 0.000 0.346 147 Y C -0.194 175.518 175.900 -0.315 0.000 1.182 147 Y CA -1.950 55.882 58.100 -0.446 0.000 1.319 147 Y CB -0.349 37.772 38.460 -0.565 0.000 1.403 147 Y HN 0.586 nan 8.280 nan 0.000 0.554 148 Y N 2.622 122.898 120.300 -0.040 0.000 2.865 148 Y HA -0.112 4.436 4.550 -0.004 0.000 0.338 148 Y C 1.521 177.370 175.900 -0.084 0.000 1.269 148 Y CA 0.963 59.047 58.100 -0.027 0.000 1.585 148 Y CB 0.027 38.530 38.460 0.072 0.000 1.224 148 Y HN 0.588 nan 8.280 nan 0.000 0.554 149 N N 2.348 121.085 118.700 0.063 0.000 2.710 149 N HA -0.272 4.466 4.740 -0.004 0.000 0.249 149 N C -0.146 175.350 175.510 -0.022 0.000 1.059 149 N CA 1.029 54.126 53.050 0.078 0.000 0.720 149 N CB -0.940 37.640 38.487 0.156 0.000 0.983 149 N HN 0.862 nan 8.380 nan 0.000 0.544 150 W N -1.651 119.330 121.300 -0.532 0.000 5.271 150 W HA -0.316 4.342 4.660 -0.004 0.000 0.364 150 W C 1.074 176.997 176.519 -0.993 0.000 1.342 150 W CA 1.650 58.454 57.345 -0.901 0.000 0.899 150 W CB -1.724 27.489 29.460 -0.411 0.000 2.450 150 W HN 0.744 nan 8.180 nan 0.000 1.508 151 Q N -1.726 117.631 119.800 -0.738 0.000 2.536 151 Q HA 0.074 4.412 4.340 -0.004 0.000 0.212 151 Q C -0.376 175.317 176.000 -0.512 0.000 0.743 151 Q CA 0.517 55.998 55.803 -0.537 0.000 0.929 151 Q CB 0.454 28.882 28.738 -0.516 0.000 1.313 151 Q HN 0.080 nan 8.270 nan 0.000 0.524 152 Y N 0.805 121.120 120.300 0.024 0.000 2.338 152 Y HA 0.446 4.994 4.550 -0.004 0.000 0.333 152 Y C -0.939 175.155 175.900 0.324 0.000 0.968 152 Y CA -1.074 57.149 58.100 0.204 0.000 1.123 152 Y CB 1.704 40.256 38.460 0.153 0.000 1.165 152 Y HN 0.095 nan 8.280 nan 0.000 0.452 153 L N 4.445 125.936 121.223 0.446 0.000 2.305 153 L HA 0.563 4.901 4.340 -0.004 0.000 0.281 153 L C -1.279 175.837 176.870 0.410 0.000 1.085 153 L CA -0.393 54.595 54.840 0.247 0.000 0.813 153 L CB 0.760 42.594 42.059 -0.375 0.000 1.157 153 L HN 0.627 nan 8.230 nan 0.000 0.436 154 L N 4.510 125.950 121.223 0.361 0.000 2.381 154 L HA 0.601 4.939 4.340 -0.004 0.000 0.268 154 L C -1.233 175.827 176.870 0.317 0.000 0.997 154 L CA 0.051 55.127 54.840 0.392 0.000 0.818 154 L CB 1.966 44.265 42.059 0.401 0.000 1.310 154 L HN 0.670 nan 8.230 nan 0.000 0.416 155 c N 1.671 120.496 118.600 0.375 0.000 2.547 155 c HA 0.891 5.459 4.570 -0.004 0.000 0.313 155 c C -0.556 173.695 174.090 0.267 0.000 1.191 155 c CA -0.641 55.899 56.329 0.352 0.000 1.474 155 c CB 1.415 44.265 42.510 0.566 0.000 2.081 155 c HN 0.877 nan 8.230 nan 0.000 0.476 156 S N 1.682 117.512 115.700 0.216 0.000 2.569 156 S HA 0.944 5.412 4.470 -0.004 0.000 0.280 156 S C -1.341 173.385 174.600 0.209 0.000 1.111 156 S CA -0.712 57.508 58.200 0.033 0.000 0.887 156 S CB 1.597 64.772 63.200 -0.041 0.000 1.095 156 S HN 1.149 nan 8.310 nan 0.000 0.476 157 W N -1.274 120.004 121.300 -0.037 0.000 3.298 157 W HA 0.759 5.417 4.660 -0.004 0.000 0.302 157 W C -1.158 175.319 176.519 -0.070 0.000 1.255 157 W CA -0.746 56.560 57.345 -0.064 0.000 1.196 157 W CB 0.176 29.570 29.460 -0.110 0.000 1.364 157 W HN 0.889 nan 8.180 nan 0.000 0.566 158 K N 1.809 122.318 120.400 0.182 0.000 2.123 158 K HA 0.878 5.196 4.320 -0.004 0.000 0.259 158 K C -2.915 173.792 176.600 0.178 0.000 0.960 158 K CA -1.548 54.802 56.287 0.106 0.000 0.872 158 K CB 0.643 33.189 32.500 0.076 0.000 1.079 158 K HN 0.458 nan 8.250 nan 0.000 0.440 159 P HA 0.503 nan 4.420 nan 0.000 0.318 159 P C 0.162 177.576 177.300 0.189 0.000 1.309 159 P CA -0.143 63.057 63.100 0.168 0.000 0.736 159 P CB 0.686 32.602 31.700 0.359 0.000 1.440 168 N N -0.878 117.673 118.700 -0.247 0.000 2.610 168 N HA 0.747 5.485 4.740 -0.004 0.000 0.264 168 N C -1.992 173.327 175.510 -0.319 0.000 1.348 168 N CA -0.446 52.461 53.050 -0.239 0.000 0.819 168 N CB 1.490 39.915 38.487 -0.103 0.000 1.521 168 N HN 0.606 nan 8.380 nan 0.000 0.497 169 Y N 0.096 120.432 120.300 0.059 0.000 2.446 169 Y HA 0.533 5.081 4.550 -0.003 0.000 0.338 169 Y C -0.032 175.910 175.900 0.070 0.000 1.055 169 Y CA -0.695 57.463 58.100 0.097 0.000 1.101 169 Y CB 1.415 40.011 38.460 0.227 0.000 1.221 169 Y HN 0.344 nan 8.280 nan 0.000 0.460 170 N N 1.797 120.674 118.700 0.294 0.000 2.272 170 N HA 0.544 5.282 4.740 -0.004 0.000 0.305 170 N C -1.769 173.982 175.510 0.403 0.000 1.103 170 N CA -0.763 52.497 53.050 0.349 0.000 0.791 170 N CB 2.176 40.945 38.487 0.470 0.000 1.356 170 N HN 0.611 nan 8.380 nan 0.000 0.486 171 L N 1.717 123.194 121.223 0.423 0.000 2.341 171 L HA 0.660 4.998 4.340 -0.004 0.000 0.278 171 L C -1.488 175.485 176.870 0.172 0.000 1.005 171 L CA -0.546 54.483 54.840 0.315 0.000 0.818 171 L CB 0.623 42.846 42.059 0.274 0.000 1.259 171 L HN 0.368 nan 8.230 nan 0.000 0.418 172 F N 3.501 123.573 119.950 0.204 0.000 2.611 172 F HA 0.677 5.202 4.527 -0.004 0.000 0.324 172 F C -0.537 175.446 175.800 0.305 0.000 1.061 172 F CA -0.614 57.493 58.000 0.179 0.000 0.954 172 F CB 1.831 40.875 39.000 0.073 0.000 1.301 172 F HN 0.422 nan 8.300 nan 0.000 0.482 173 Y N -1.048 119.464 120.300 0.354 0.000 2.670 173 Y HA 0.720 5.268 4.550 -0.003 0.000 0.334 173 Y C -1.801 174.253 175.900 0.256 0.000 1.185 173 Y CA -2.172 56.049 58.100 0.202 0.000 1.053 173 Y CB 1.669 40.208 38.460 0.133 0.000 1.298 173 Y HN 0.767 nan 8.280 nan 0.000 0.459 174 W N 2.186 123.494 121.300 0.014 0.000 3.161 174 W HA 0.632 5.290 4.660 -0.003 0.000 0.314 174 W C -2.470 174.106 176.519 0.095 0.000 1.245 174 W CA -1.388 55.957 57.345 0.000 0.000 1.191 174 W CB 1.316 30.781 29.460 0.008 0.000 1.392 174 W HN 0.805 nan 8.180 nan 0.000 0.568 175 Y N 0.722 120.140 120.300 -1.471 0.000 2.713 175 Y HA 0.475 5.023 4.550 -0.003 0.000 0.335 175 Y C -0.478 174.177 175.900 -2.074 0.000 1.222 175 Y CA -1.593 55.624 58.100 -1.471 0.000 1.061 175 Y CB 0.647 38.751 38.460 -0.594 0.000 1.314 175 Y HN 0.619 nan 8.280 nan 0.000 0.453 176 E N 0.972 120.397 120.200 -1.291 0.000 2.415 176 E HA 0.445 4.793 4.350 -0.004 0.000 0.262 176 E C 0.780 176.999 176.600 -0.634 0.000 1.038 176 E CA 0.367 56.239 56.400 -0.879 0.000 0.921 176 E CB 0.938 30.376 29.700 -0.437 0.000 0.950 176 E HN 1.311 nan 8.360 nan 0.000 0.438 177 G N 3.024 111.547 108.800 -0.461 0.000 2.784 177 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.204 177 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.204 177 G C 0.196 174.870 174.900 -0.377 0.000 1.300 177 G CA -0.154 44.734 45.100 -0.353 0.000 0.863 177 G HN 0.502 nan 8.290 nan 0.000 0.541 178 L N 2.040 122.867 121.223 -0.660 0.000 2.540 178 L HA 0.179 4.517 4.340 -0.004 0.000 0.276 178 L C 1.640 178.456 176.870 -0.090 0.000 1.212 178 L CA 0.853 55.425 54.840 -0.447 0.000 0.893 178 L CB 0.749 42.434 42.059 -0.624 0.000 1.138 178 L HN 0.529 nan 8.230 nan 0.000 0.491 179 D N 1.796 122.143 120.400 -0.089 0.000 2.144 179 D HA -0.097 4.541 4.640 -0.004 0.000 0.200 179 D C 0.549 177.029 176.300 0.300 0.000 0.978 179 D CA 1.283 55.341 54.000 0.096 0.000 0.833 179 D CB 0.380 41.251 40.800 0.118 0.000 0.961 179 D HN 0.663 nan 8.370 nan 0.000 0.470 180 H N -2.869 116.362 119.070 0.268 0.000 2.960 180 H HA 0.608 5.162 4.556 -0.003 0.000 0.323 180 H C -1.156 174.351 175.328 0.298 0.000 1.326 180 H CA -1.028 55.191 56.048 0.285 0.000 1.124 180 H CB 0.704 30.546 29.762 0.133 0.000 1.853 180 H HN -0.073 nan 8.280 nan 0.000 0.536 181 A N 1.692 124.723 122.820 0.351 0.000 2.450 181 A HA 0.452 4.770 4.320 -0.004 0.000 0.255 181 A C 0.073 177.788 177.584 0.219 0.000 1.096 181 A CA -0.435 51.767 52.037 0.274 0.000 0.778 181 A CB -0.225 18.905 19.000 0.217 0.000 1.031 181 A HN 0.483 nan 8.150 nan 0.000 0.494 182 L N 1.525 122.681 121.223 -0.112 0.000 2.352 182 L HA 0.490 4.828 4.340 -0.004 0.000 0.269 182 L C 0.497 177.139 176.870 -0.380 0.000 1.034 182 L CA -0.555 54.135 54.840 -0.250 0.000 0.806 182 L CB 1.410 43.177 42.059 -0.487 0.000 1.244 182 L HN 0.876 nan 8.230 nan 0.000 0.447 183 Q N 0.604 120.161 119.800 -0.404 0.000 2.235 183 Q HA 0.263 4.600 4.340 -0.004 0.000 0.256 183 Q C -0.734 175.083 176.000 -0.306 0.000 0.951 183 Q CA -0.677 54.685 55.803 -0.735 0.000 0.890 183 Q CB 2.046 30.189 28.738 -0.990 0.000 1.279 183 Q HN 0.747 nan 8.270 nan 0.000 0.444 184 c N 2.984 121.392 118.600 -0.320 0.000 2.665 184 c HA 0.156 4.724 4.570 -0.004 0.000 0.416 184 c C 1.618 175.372 174.090 -0.560 0.000 1.305 184 c CA 0.299 56.339 56.329 -0.481 0.000 1.903 184 c CB -0.339 41.648 42.510 -0.872 0.000 2.704 184 c HN 0.770 nan 8.230 nan 0.000 0.629 185 V N 1.216 120.890 119.914 -0.400 0.000 2.840 185 V HA 0.259 4.377 4.120 -0.004 0.000 0.234 185 V C 0.792 176.775 176.094 -0.184 0.000 1.159 185 V CA 1.101 63.281 62.300 -0.201 0.000 1.194 185 V CB -0.853 30.932 31.823 -0.064 0.000 0.971 185 V HN 0.801 nan 8.190 nan 0.000 0.494 186 D N 0.482 120.764 120.400 -0.196 0.000 2.483 186 D HA 0.241 4.879 4.640 -0.004 0.000 0.220 186 D C -0.350 175.851 176.300 -0.165 0.000 1.173 186 D CA -0.295 53.640 54.000 -0.108 0.000 0.964 186 D CB -0.591 40.173 40.800 -0.059 0.000 1.046 186 D HN 0.429 nan 8.370 nan 0.000 0.517 187 Y N 1.889 122.169 120.300 -0.033 0.000 2.240 187 Y HA 0.319 4.867 4.550 -0.003 0.000 0.341 187 Y C 0.929 176.795 175.900 -0.057 0.000 1.326 187 Y CA -0.313 57.767 58.100 -0.034 0.000 1.569 187 Y CB 0.729 39.192 38.460 0.006 0.000 1.426 187 Y HN 0.226 nan 8.280 nan 0.000 0.587 188 I N 2.712 123.353 120.570 0.119 0.000 2.464 188 I HA 0.198 4.366 4.170 -0.004 0.000 0.277 188 I C -0.665 175.426 176.117 -0.043 0.000 1.040 188 I CA -0.821 60.472 61.300 -0.011 0.000 1.153 188 I CB 0.449 38.393 38.000 -0.093 0.000 1.274 188 I HN 0.397 nan 8.210 nan 0.000 0.469 189 K N 4.808 125.201 120.400 -0.012 0.000 2.107 189 K HA 0.871 5.189 4.320 -0.004 0.000 0.251 189 K C -0.187 176.384 176.600 -0.047 0.000 1.012 189 K CA -0.417 55.854 56.287 -0.028 0.000 0.920 189 K CB 2.177 34.674 32.500 -0.006 0.000 1.033 189 K HN 0.663 nan 8.250 nan 0.000 0.478 194 N N 0.996 119.729 118.700 0.054 0.000 2.470 194 N HA 0.489 5.227 4.740 -0.004 0.000 0.268 194 N C 0.450 175.946 175.510 -0.023 0.000 1.136 194 N CA 0.283 53.349 53.050 0.026 0.000 0.961 194 N CB 0.795 39.260 38.487 -0.037 0.000 1.067 194 N HN 0.952 nan 8.380 nan 0.000 0.468 195 I N -2.210 118.095 120.570 -0.441 0.000 4.310 195 I HA 0.545 4.713 4.170 -0.004 0.000 0.328 195 I C 0.595 175.768 176.117 -1.573 0.000 1.406 195 I CA -0.570 60.024 61.300 -1.177 0.000 1.174 195 I CB 0.557 38.182 38.000 -0.624 0.000 1.279 195 I HN 0.348 nan 8.210 nan 0.000 0.471 196 G N -0.560 107.633 108.800 -1.012 0.000 2.660 196 G HA2 0.595 4.553 3.960 -0.004 0.000 0.290 196 G HA3 0.595 4.553 3.960 -0.004 0.000 0.290 196 G C -1.945 172.909 174.900 -0.078 0.000 1.432 196 G CA -0.583 44.184 45.100 -0.555 0.000 0.807 196 G HN 0.201 nan 8.290 nan 0.000 0.485 197 c N 0.202 118.822 118.600 0.033 0.000 2.701 197 c HA 0.832 5.400 4.570 -0.004 0.000 0.336 197 c C -0.811 173.202 174.090 -0.128 0.000 1.123 197 c CA -0.932 55.329 56.329 -0.114 0.000 1.326 197 c CB 0.664 43.004 42.510 -0.283 0.000 1.833 197 c HN 0.832 nan 8.230 nan 0.000 0.473 198 R N 4.374 124.757 120.500 -0.194 0.000 2.360 198 R HA 0.616 4.954 4.340 -0.004 0.000 0.318 198 R C -1.186 175.077 176.300 -0.062 0.000 0.950 198 R CA -0.252 55.838 56.100 -0.016 0.000 0.837 198 R CB 1.031 31.337 30.300 0.010 0.000 1.165 198 R HN 0.540 nan 8.270 nan 0.000 0.458 199 F N 2.717 122.691 119.950 0.038 0.000 2.380 199 F HA 0.333 4.858 4.527 -0.003 0.000 0.325 199 F C -1.237 174.611 175.800 0.079 0.000 1.136 199 F CA -1.779 56.218 58.000 -0.005 0.000 1.171 199 F CB 0.191 39.125 39.000 -0.110 0.000 1.230 199 F HN 0.324 nan 8.300 nan 0.000 0.554 200 P HA -0.045 nan 4.420 nan 0.000 0.288 200 P C -1.267 176.207 177.300 0.291 0.000 1.291 200 P CA -0.269 62.984 63.100 0.255 0.000 0.766 200 P CB 0.176 32.035 31.700 0.265 0.000 1.242 201 Y N 0.571 120.973 120.300 0.170 0.000 2.402 201 Y HA 0.211 4.758 4.550 -0.004 0.000 0.333 201 Y C -0.405 175.586 175.900 0.151 0.000 1.076 201 Y CA -0.508 57.670 58.100 0.130 0.000 1.299 201 Y CB 0.116 38.631 38.460 0.092 0.000 1.197 201 Y HN -0.011 nan 8.280 nan 0.000 0.517 202 L N 7.458 128.377 121.223 -0.506 0.000 2.352 202 L HA 0.232 4.570 4.340 -0.004 0.000 0.272 202 L C 0.075 176.537 176.870 -0.681 0.000 1.109 202 L CA -0.045 54.544 54.840 -0.419 0.000 0.952 202 L CB -0.021 41.800 42.059 -0.396 0.000 1.314 202 L HN 0.750 nan 8.230 nan 0.000 0.427 203 E N 3.060 122.945 120.200 -0.524 0.000 2.290 203 E HA 0.347 4.695 4.350 -0.004 0.000 0.277 203 E C 0.458 177.054 176.600 -0.007 0.000 1.035 203 E CA 0.137 56.371 56.400 -0.276 0.000 0.873 203 E CB 0.651 30.434 29.700 0.138 0.000 1.029 203 E HN 0.648 nan 8.360 nan 0.000 0.419 204 A N 3.507 126.326 122.820 -0.001 0.000 2.648 204 A HA -0.180 4.138 4.320 -0.004 0.000 0.297 204 A C 0.680 178.294 177.584 0.049 0.000 1.467 204 A CA 1.012 53.085 52.037 0.060 0.000 0.731 204 A CB -2.249 16.806 19.000 0.092 0.000 1.085 204 A HN 0.735 nan 8.150 nan 0.000 0.437 205 S N -1.176 114.444 115.700 -0.133 0.000 2.593 205 S HA 0.301 4.769 4.470 -0.004 0.000 0.235 205 S C 0.310 174.714 174.600 -0.326 0.000 1.059 205 S CA 0.602 58.521 58.200 -0.469 0.000 0.953 205 S CB 0.004 62.728 63.200 -0.793 0.000 0.897 205 S HN 1.057 nan 8.310 nan 0.000 0.507 206 D N 0.671 120.996 120.400 -0.126 0.000 2.358 206 D HA 0.225 4.863 4.640 -0.004 0.000 0.244 206 D C -0.371 175.945 176.300 0.026 0.000 1.163 206 D CA -0.443 53.489 54.000 -0.114 0.000 0.945 206 D CB -0.296 40.553 40.800 0.080 0.000 1.152 206 D HN 0.233 nan 8.370 nan 0.000 0.451 207 Y N -1.486 118.803 120.300 -0.018 0.000 3.689 207 Y HA -0.263 4.285 4.550 -0.004 0.000 0.221 207 Y C 0.006 175.888 175.900 -0.031 0.000 1.247 207 Y CA 1.180 59.276 58.100 -0.007 0.000 1.671 207 Y CB -1.983 36.493 38.460 0.026 0.000 1.521 207 Y HN 0.723 nan 8.280 nan 0.000 0.632 208 K N -2.210 118.196 120.400 0.010 0.000 2.625 208 K HA 0.483 4.801 4.320 -0.004 0.000 0.284 208 K C -1.612 174.926 176.600 -0.103 0.000 0.984 208 K CA -1.272 55.001 56.287 -0.023 0.000 0.865 208 K CB 1.321 33.809 32.500 -0.019 0.000 1.468 208 K HN -0.213 nan 8.250 nan 0.000 0.407 209 D N 1.186 121.509 120.400 -0.129 0.000 2.458 209 D HA 0.145 4.783 4.640 -0.004 0.000 0.243 209 D C -1.238 174.787 176.300 -0.458 0.000 1.146 209 D CA 0.437 54.255 54.000 -0.304 0.000 0.877 209 D CB 0.228 40.842 40.800 -0.309 0.000 1.176 209 D HN 0.347 nan 8.370 nan 0.000 0.461 210 F N 3.579 123.094 119.950 -0.724 0.000 2.426 210 F HA 0.308 4.833 4.527 -0.003 0.000 0.348 210 F C -1.079 174.271 175.800 -0.750 0.000 1.124 210 F CA -0.759 56.833 58.000 -0.680 0.000 1.008 210 F CB 0.541 39.093 39.000 -0.745 0.000 1.139 210 F HN 0.187 nan 8.300 nan 0.000 0.452 211 Y N 6.188 126.239 120.300 -0.414 0.000 2.387 211 Y HA 0.693 5.241 4.550 -0.003 0.000 0.336 211 Y C -0.251 175.599 175.900 -0.083 0.000 1.067 211 Y CA -0.992 57.047 58.100 -0.102 0.000 1.114 211 Y CB 1.444 40.027 38.460 0.206 0.000 1.208 211 Y HN 0.321 nan 8.280 nan 0.000 0.458 212 I N 2.743 123.480 120.570 0.278 0.000 2.569 212 I HA 0.374 4.542 4.170 -0.004 0.000 0.290 212 I C -1.332 174.974 176.117 0.316 0.000 1.088 212 I CA -0.687 60.811 61.300 0.330 0.000 1.047 212 I CB 1.982 40.190 38.000 0.346 0.000 1.237 212 I HN 0.630 nan 8.210 nan 0.000 0.421 213 C N 6.812 126.226 119.300 0.190 0.000 2.441 213 C HA 0.699 5.157 4.460 -0.004 0.000 0.318 213 C C -0.328 174.666 174.990 0.007 0.000 1.222 213 C CA -0.282 58.658 59.018 -0.129 0.000 1.474 213 C CB 1.000 28.504 27.740 -0.394 0.000 2.125 213 C HN 0.554 nan 8.230 nan 0.000 0.479 214 V N 7.767 127.641 119.914 -0.067 0.000 2.240 214 V HA 0.270 4.388 4.120 -0.004 0.000 0.265 214 V C 0.381 176.462 176.094 -0.023 0.000 1.073 214 V CA -0.140 62.120 62.300 -0.068 0.000 0.857 214 V CB -0.163 31.488 31.823 -0.287 0.000 1.114 214 V HN 0.939 nan 8.190 nan 0.000 0.469 215 N N 2.170 120.902 118.700 0.053 0.000 2.255 215 N HA 0.639 5.377 4.740 -0.004 0.000 0.253 215 N C 0.475 176.051 175.510 0.110 0.000 1.313 215 N CA 0.801 53.868 53.050 0.029 0.000 0.912 215 N CB 0.434 38.938 38.487 0.028 0.000 1.145 215 N HN 0.806 nan 8.380 nan 0.000 0.511 216 G N -2.314 106.512 108.800 0.043 0.000 2.489 216 G HA2 0.536 4.494 3.960 -0.004 0.000 0.291 216 G HA3 0.536 4.494 3.960 -0.004 0.000 0.291 216 G C -1.622 173.238 174.900 -0.067 0.000 1.487 216 G CA -0.383 44.704 45.100 -0.021 0.000 0.795 216 G HN 0.782 nan 8.290 nan 0.000 0.513 224 R N 1.698 122.211 120.500 0.023 0.000 2.404 224 R HA 0.673 5.011 4.340 -0.004 0.000 0.315 224 R C 0.027 176.345 176.300 0.030 0.000 1.032 224 R CA 0.303 56.415 56.100 0.020 0.000 0.992 224 R CB -1.199 29.119 30.300 0.031 0.000 0.959 224 R HN 0.725 nan 8.270 nan 0.000 0.428 225 S N 1.323 117.027 115.700 0.006 0.000 2.565 225 S HA 0.352 4.820 4.470 -0.004 0.000 0.276 225 S C 0.020 174.592 174.600 -0.048 0.000 1.326 225 S CA -0.447 57.725 58.200 -0.046 0.000 1.045 225 S CB 1.385 64.516 63.200 -0.114 0.000 0.918 225 S HN 0.733 nan 8.310 nan 0.000 0.505 226 S N 1.606 117.245 115.700 -0.101 0.000 2.462 226 S HA 0.485 4.953 4.470 -0.004 0.000 0.294 226 S C -1.076 173.362 174.600 -0.270 0.000 1.144 226 S CA -0.509 57.636 58.200 -0.091 0.000 1.088 226 S CB 0.237 63.532 63.200 0.157 0.000 1.009 226 S HN 0.567 nan 8.310 nan 0.000 0.484 227 Y N 2.020 122.104 120.300 -0.361 0.000 2.377 227 Y HA 0.620 5.168 4.550 -0.004 0.000 0.339 227 Y C -0.559 175.001 175.900 -0.567 0.000 1.011 227 Y CA -0.781 57.189 58.100 -0.217 0.000 1.093 227 Y CB 1.083 39.499 38.460 -0.075 0.000 1.201 227 Y HN 0.522 nan 8.280 nan 0.000 0.455 228 F N 0.532 120.627 119.950 0.243 0.000 2.569 228 F HA 0.588 5.113 4.527 -0.004 0.000 0.312 228 F C -0.104 175.763 175.800 0.111 0.000 1.109 228 F CA -0.979 57.144 58.000 0.205 0.000 0.919 228 F CB 2.292 41.431 39.000 0.232 0.000 1.211 228 F HN 0.219 nan 8.300 nan 0.000 0.446 229 T N 3.782 118.469 114.554 0.221 0.000 2.912 229 T HA 0.833 5.181 4.350 -0.004 0.000 0.299 229 T C -1.442 173.241 174.700 -0.029 0.000 1.052 229 T CA -0.421 61.629 62.100 -0.084 0.000 0.996 229 T CB 0.815 69.679 68.868 -0.006 0.000 1.070 229 T HN 0.578 nan 8.240 nan 0.000 0.465 230 F N 0.494 120.422 119.950 -0.037 0.000 2.900 230 F HA 0.594 5.119 4.527 -0.004 0.000 0.321 230 F C -1.771 173.933 175.800 -0.161 0.000 1.160 230 F CA -1.273 56.673 58.000 -0.091 0.000 0.890 230 F CB 0.991 39.934 39.000 -0.096 0.000 1.334 230 F HN 0.413 nan 8.300 nan 0.000 0.459 231 Q N 1.719 121.605 119.800 0.143 0.000 2.333 231 Q HA 0.514 4.851 4.340 -0.004 0.000 0.267 231 Q C 0.414 176.297 176.000 -0.195 0.000 1.012 231 Q CA -0.869 54.890 55.803 -0.074 0.000 0.824 231 Q CB 3.075 31.734 28.738 -0.132 0.000 1.290 231 Q HN 0.814 nan 8.270 nan 0.000 0.449 232 L N 1.603 122.589 121.223 -0.395 0.000 2.012 232 L HA -0.273 4.065 4.340 -0.004 0.000 0.210 232 L C 2.542 179.010 176.870 -0.670 0.000 1.073 232 L CA 1.309 55.756 54.840 -0.656 0.000 0.748 232 L CB -0.601 40.842 42.059 -1.026 0.000 0.891 232 L HN 0.749 nan 8.230 nan 0.000 0.431 233 Q N 0.075 119.449 119.800 -0.710 0.000 2.389 233 Q HA -0.232 4.106 4.340 -0.004 0.000 0.213 233 Q C 0.925 176.481 176.000 -0.740 0.000 0.989 233 Q CA 1.618 56.854 55.803 -0.946 0.000 0.891 233 Q CB -0.711 27.495 28.738 -0.888 0.000 0.923 233 Q HN 0.552 nan 8.270 nan 0.000 0.455 234 N N 0.222 118.604 118.700 -0.529 0.000 2.280 234 N HA 0.175 4.912 4.740 -0.004 0.000 0.192 234 N C 0.715 175.975 175.510 -0.417 0.000 1.109 234 N CA 0.186 52.996 53.050 -0.401 0.000 0.855 234 N CB 0.785 39.106 38.487 -0.275 0.000 0.974 234 N HN 0.348 nan 8.380 nan 0.000 0.482 235 I N 0.650 120.919 120.570 -0.500 0.000 3.621 235 I HA 0.175 4.343 4.170 -0.004 0.000 0.325 235 I C -1.058 174.777 176.117 -0.469 0.000 1.554 235 I CA -0.067 60.937 61.300 -0.494 0.000 1.053 235 I CB 0.413 38.032 38.000 -0.634 0.000 1.302 235 I HN -0.356 nan 8.210 nan 0.000 0.518 236 V N 2.549 122.168 119.914 -0.492 0.000 2.383 236 V HA 0.237 4.355 4.120 -0.004 0.000 0.275 236 V C 0.210 176.097 176.094 -0.345 0.000 1.036 236 V CA -0.419 61.602 62.300 -0.466 0.000 0.889 236 V CB 1.397 32.836 31.823 -0.641 0.000 0.985 236 V HN 0.224 nan 8.190 nan 0.000 0.459 237 K N 7.615 127.827 120.400 -0.312 0.000 2.281 237 K HA 0.452 4.770 4.320 -0.004 0.000 0.272 237 K C -2.578 174.001 176.600 -0.035 0.000 1.048 237 K CA -1.657 54.526 56.287 -0.174 0.000 0.898 237 K CB 1.591 33.973 32.500 -0.196 0.000 1.128 237 K HN 0.376 nan 8.250 nan 0.000 0.460 238 P HA 0.192 nan 4.420 nan 0.000 0.312 238 P C -0.738 176.666 177.300 0.172 0.000 1.308 238 P CA -0.571 62.639 63.100 0.182 0.000 0.743 238 P CB 0.663 32.601 31.700 0.396 0.000 1.364 239 L N 0.293 121.624 121.223 0.180 0.000 2.344 239 L HA 0.471 4.809 4.340 -0.004 0.000 0.272 239 L C -2.219 174.703 176.870 0.088 0.000 1.035 239 L CA -2.337 52.580 54.840 0.127 0.000 0.807 239 L CB 1.181 43.311 42.059 0.119 0.000 1.237 239 L HN 0.173 nan 8.230 nan 0.000 0.442 240 P HA 0.101 nan 4.420 nan 0.000 0.269 240 P C -2.502 174.818 177.300 0.033 0.000 1.209 240 P CA -0.896 62.227 63.100 0.038 0.000 0.776 240 P CB -0.101 31.622 31.700 0.039 0.000 0.876 241 P HA 0.007 nan 4.420 nan 0.000 0.269 241 P C -0.433 176.907 177.300 0.066 0.000 1.209 241 P CA 0.204 63.339 63.100 0.059 0.000 0.776 241 P CB 0.282 31.991 31.700 0.016 0.000 0.876 242 V N 0.136 120.126 119.914 0.126 0.000 3.181 242 V HA 0.549 4.667 4.120 -0.004 0.000 0.314 242 V C -0.510 175.729 176.094 0.242 0.000 1.173 242 V CA -1.194 61.189 62.300 0.139 0.000 1.052 242 V CB 0.677 32.572 31.823 0.120 0.000 1.123 242 V HN 0.498 nan 8.190 nan 0.000 0.454 243 Y N 0.829 121.165 120.300 0.060 0.000 2.988 243 Y HA -0.183 4.365 4.550 -0.005 0.000 0.193 243 Y C -0.360 175.618 175.900 0.130 0.000 1.388 243 Y CA 0.078 58.222 58.100 0.073 0.000 0.904 243 Y CB -1.036 37.461 38.460 0.062 0.000 1.297 243 Y HN 0.556 nan 8.280 nan 0.000 0.432 244 L N 3.274 124.496 121.223 -0.002 0.000 2.331 244 L HA 0.522 4.860 4.340 -0.004 0.000 0.278 244 L C 0.795 177.626 176.870 -0.065 0.000 1.106 244 L CA 0.344 55.220 54.840 0.061 0.000 0.824 244 L CB 1.073 42.994 42.059 -0.230 0.000 1.142 244 L HN 0.550 nan 8.230 nan 0.000 0.443 245 T N -0.914 113.647 114.554 0.011 0.000 2.896 245 T HA 0.648 4.996 4.350 -0.004 0.000 0.297 245 T C -0.730 173.926 174.700 -0.074 0.000 1.108 245 T CA -0.676 61.381 62.100 -0.072 0.000 1.004 245 T CB 1.656 70.375 68.868 -0.248 0.000 1.159 245 T HN 0.144 nan 8.240 nan 0.000 0.499 246 F N 0.850 120.853 119.950 0.088 0.000 2.458 246 F HA 0.778 5.302 4.527 -0.006 0.000 0.330 246 F C 1.194 176.999 175.800 0.008 0.000 1.082 246 F CA 0.073 58.104 58.000 0.052 0.000 0.995 246 F CB 1.858 40.899 39.000 0.068 0.000 1.170 246 F HN 1.218 nan 8.300 nan 0.000 0.478 256 L N -1.800 119.371 121.223 -0.086 0.000 2.381 256 L HA 1.036 5.374 4.340 -0.004 0.000 0.268 256 L C 0.118 176.844 176.870 -0.240 0.000 0.997 256 L CA -0.684 53.993 54.840 -0.271 0.000 0.818 256 L CB 1.382 43.026 42.059 -0.692 0.000 1.310 256 L HN 1.089 nan 8.230 nan 0.000 0.416 257 K N 1.185 121.463 120.400 -0.204 0.000 2.354 257 K HA 1.000 5.318 4.320 -0.004 0.000 0.238 257 K C -1.003 175.679 176.600 0.137 0.000 1.068 257 K CA 0.252 56.439 56.287 -0.167 0.000 0.925 257 K CB 1.250 33.642 32.500 -0.181 0.000 1.286 257 K HN 1.374 nan 8.250 nan 0.000 0.500 258 W N -1.947 119.287 121.300 -0.110 0.000 2.988 258 W HA 0.489 5.151 4.660 0.003 0.000 0.379 258 W C -0.566 175.912 176.519 -0.068 0.000 1.002 258 W CA 0.032 57.344 57.345 -0.055 0.000 1.053 258 W CB -0.020 29.440 29.460 -0.000 0.000 1.492 258 W HN 1.135 nan 8.180 nan 0.000 0.554 259 S N 0.295 116.122 115.700 0.212 0.000 2.732 259 S HA 0.774 5.242 4.470 -0.004 0.000 0.293 259 S C -0.568 174.110 174.600 0.130 0.000 1.159 259 S CA -0.634 57.607 58.200 0.068 0.000 0.847 259 S CB 1.183 64.456 63.200 0.123 0.000 1.169 259 S HN 1.341 nan 8.310 nan 0.000 0.501 260 I N -0.174 120.437 120.570 0.067 0.000 2.634 260 I HA 0.484 4.651 4.170 -0.004 0.000 0.284 260 I C -2.280 173.864 176.117 0.045 0.000 1.124 260 I CA -1.376 59.952 61.300 0.045 0.000 1.417 260 I CB -0.514 37.530 38.000 0.073 0.000 1.396 260 I HN 0.429 nan 8.210 nan 0.000 0.571 261 P HA 0.160 nan 4.420 nan 0.000 0.275 261 P C -0.711 176.629 177.300 0.067 0.000 1.270 261 P CA -0.413 62.712 63.100 0.042 0.000 0.791 261 P CB 0.493 32.213 31.700 0.033 0.000 1.089 262 L N 0.188 121.455 121.223 0.072 0.000 2.283 262 L HA 0.574 4.912 4.340 -0.004 0.000 0.287 262 L C 1.018 177.944 176.870 0.093 0.000 1.073 262 L CA 0.251 55.134 54.840 0.071 0.000 0.822 262 L CB 0.044 42.136 42.059 0.056 0.000 1.186 262 L HN 0.594 nan 8.230 nan 0.000 0.436 263 G N 3.328 112.185 108.800 0.096 0.000 2.550 263 G HA2 0.444 4.402 3.960 -0.004 0.000 0.293 263 G HA3 0.444 4.402 3.960 -0.004 0.000 0.293 263 G C -2.648 172.285 174.900 0.055 0.000 1.402 263 G CA -0.471 44.689 45.100 0.100 0.000 0.784 263 G HN 0.311 nan 8.290 nan 0.000 0.482 264 P HA 0.229 nan 4.420 nan 0.000 0.240 264 P C 0.479 177.699 177.300 -0.132 0.000 1.190 264 P CA 0.081 63.133 63.100 -0.079 0.000 0.781 264 P CB 0.227 31.846 31.700 -0.134 0.000 0.931 265 I N 1.777 122.323 120.570 -0.041 0.000 2.452 265 I HA 0.132 4.300 4.170 -0.004 0.000 0.287 265 I C -1.855 174.298 176.117 0.060 0.000 1.079 265 I CA -2.123 59.131 61.300 -0.078 0.000 1.387 265 I CB -0.002 38.033 38.000 0.058 0.000 1.404 265 I HN -0.140 nan 8.210 nan 0.000 0.522 266 P HA 0.046 nan 4.420 nan 0.000 0.272 266 P C 0.329 177.738 177.300 0.182 0.000 1.254 266 P CA -0.201 62.916 63.100 0.028 0.000 0.795 266 P CB 0.711 32.376 31.700 -0.059 0.000 1.022 267 A N 1.324 124.265 122.820 0.203 0.000 1.975 267 A HA -0.107 4.211 4.320 -0.004 0.000 0.215 267 A C 1.923 179.663 177.584 0.260 0.000 1.170 267 A CA 0.838 53.078 52.037 0.338 0.000 0.656 267 A CB -0.807 18.322 19.000 0.215 0.000 0.821 267 A HN 0.621 nan 8.150 nan 0.000 0.449 268 R N -0.741 119.825 120.500 0.111 0.000 2.200 268 R HA -0.116 4.222 4.340 -0.004 0.000 0.234 268 R C 1.160 177.487 176.300 0.044 0.000 1.127 268 R CA 1.635 57.765 56.100 0.049 0.000 0.989 268 R CB -1.136 29.155 30.300 -0.014 0.000 0.869 268 R HN 0.384 nan 8.270 nan 0.000 0.459 269 c N 0.304 118.896 118.600 -0.013 0.000 2.625 269 c HA 0.368 4.936 4.570 -0.004 0.000 0.285 269 c C -0.138 173.779 174.090 -0.287 0.000 1.279 269 c CA -0.681 55.575 56.329 -0.122 0.000 1.698 269 c CB -1.591 40.795 42.510 -0.206 0.000 1.821 269 c HN 0.284 nan 8.230 nan 0.000 0.600 270 F N 1.080 120.999 119.950 -0.051 0.000 2.480 270 F HA 0.424 4.948 4.527 -0.004 0.000 0.329 270 F C 0.010 175.594 175.800 -0.360 0.000 1.091 270 F CA -0.438 57.408 58.000 -0.257 0.000 0.972 270 F CB 0.989 39.751 39.000 -0.398 0.000 1.150 270 F HN -0.014 nan 8.300 nan 0.000 0.467 271 D N 2.172 122.476 120.400 -0.160 0.000 2.375 271 D HA 0.283 4.921 4.640 -0.004 0.000 0.247 271 D C -1.163 175.085 176.300 -0.086 0.000 1.061 271 D CA -0.248 53.690 54.000 -0.102 0.000 0.834 271 D CB 1.496 42.273 40.800 -0.038 0.000 1.247 271 D HN 0.226 nan 8.370 nan 0.000 0.489 272 Y N 0.400 120.926 120.300 0.377 0.000 2.387 272 Y HA 0.392 4.940 4.550 -0.003 0.000 0.336 272 Y C 0.668 176.738 175.900 0.283 0.000 1.067 272 Y CA -0.780 57.537 58.100 0.363 0.000 1.114 272 Y CB 1.616 40.342 38.460 0.443 0.000 1.208 272 Y HN 0.198 nan 8.280 nan 0.000 0.458 273 E N 2.992 123.321 120.200 0.215 0.000 2.238 273 E HA 0.610 4.958 4.350 -0.004 0.000 0.267 273 E C -1.748 174.875 176.600 0.038 0.000 0.887 273 E CA -0.846 55.535 56.400 -0.032 0.000 0.769 273 E CB 1.867 31.165 29.700 -0.669 0.000 1.187 273 E HN 0.728 nan 8.360 nan 0.000 0.416 274 I N 3.841 124.541 120.570 0.217 0.000 2.503 274 I HA 0.209 4.377 4.170 -0.004 0.000 0.282 274 I C -1.208 175.056 176.117 0.246 0.000 1.059 274 I CA -0.333 61.145 61.300 0.297 0.000 1.081 274 I CB 1.145 39.267 38.000 0.205 0.000 1.210 274 I HN 0.599 nan 8.210 nan 0.000 0.450 275 E N 9.490 129.777 120.200 0.145 0.000 2.167 275 E HA 0.394 4.742 4.350 -0.004 0.000 0.247 275 E C -1.046 175.447 176.600 -0.177 0.000 0.961 275 E CA -0.543 55.767 56.400 -0.149 0.000 0.797 275 E CB 0.587 29.947 29.700 -0.567 0.000 1.182 275 E HN 0.693 nan 8.360 nan 0.000 0.437 286 A N 0.266 123.175 122.820 0.149 0.000 2.586 286 A HA 0.943 5.261 4.320 -0.004 0.000 0.291 286 A C -0.566 177.126 177.584 0.180 0.000 1.062 286 A CA 0.132 52.277 52.037 0.180 0.000 0.666 286 A CB 1.101 20.263 19.000 0.271 0.000 1.281 286 A HN 1.659 nan 8.150 nan 0.000 0.421 287 T N -0.231 114.428 114.554 0.174 0.000 2.876 287 T HA 0.697 5.045 4.350 -0.004 0.000 0.289 287 T C -1.587 173.221 174.700 0.181 0.000 1.014 287 T CA -0.198 62.020 62.100 0.196 0.000 0.986 287 T CB 1.201 70.189 68.868 0.200 0.000 1.021 287 T HN 1.925 nan 8.240 nan 0.000 0.458 288 V N 2.545 122.605 119.914 0.243 0.000 3.242 288 V HA 0.782 4.899 4.120 -0.004 0.000 0.298 288 V C 0.220 176.504 176.094 0.317 0.000 1.352 288 V CA 0.312 62.743 62.300 0.218 0.000 1.052 288 V CB 2.054 33.965 31.823 0.146 0.000 1.101 288 V HN 1.042 nan 8.190 nan 0.000 0.446 289 E N 1.582 121.928 120.200 0.244 0.000 2.511 289 E HA 0.422 4.770 4.350 -0.004 0.000 0.209 289 E C 0.479 177.245 176.600 0.277 0.000 0.986 289 E CA 0.850 57.408 56.400 0.264 0.000 0.974 289 E CB -0.475 29.332 29.700 0.178 0.000 1.030 289 E HN 1.227 nan 8.360 nan 0.000 0.490 290 N N 0.388 119.194 118.700 0.177 0.000 2.476 290 N HA 0.522 5.260 4.740 -0.004 0.000 0.287 290 N C -0.127 175.312 175.510 -0.119 0.000 1.262 290 N CA 0.011 53.078 53.050 0.027 0.000 0.980 290 N CB 0.336 38.781 38.487 -0.069 0.000 1.163 290 N HN 0.235 nan 8.380 nan 0.000 0.592 291 E N -0.392 119.492 120.200 -0.526 0.000 3.303 291 E HA 0.462 4.810 4.350 -0.004 0.000 0.215 291 E C -1.193 174.599 176.600 -1.347 0.000 1.181 291 E CA -0.312 55.185 56.400 -1.505 0.000 0.998 291 E CB 0.853 29.602 29.700 -1.585 0.000 1.312 291 E HN 0.639 nan 8.360 nan 0.000 0.412 292 T N -0.559 113.507 114.554 -0.814 0.000 2.648 292 T HA 0.324 4.672 4.350 -0.004 0.000 0.300 292 T C -1.744 172.936 174.700 -0.033 0.000 1.751 292 T CA -0.751 61.149 62.100 -0.333 0.000 0.959 292 T CB 0.826 69.543 68.868 -0.252 0.000 1.888 292 T HN 0.264 nan 8.240 nan 0.000 0.480 307 V N 0.224 120.114 119.914 -0.041 0.000 2.962 307 V HA 0.988 5.106 4.120 -0.004 0.000 0.313 307 V C -1.506 174.692 176.094 0.173 0.000 1.099 307 V CA -1.077 61.167 62.300 -0.094 0.000 0.971 307 V CB 1.274 33.013 31.823 -0.140 0.000 1.028 307 V HN 1.118 nan 8.190 nan 0.000 0.430 308 V N 2.613 122.635 119.914 0.180 0.000 3.007 308 V HA 0.768 4.886 4.120 -0.004 0.000 0.311 308 V C -0.329 175.735 176.094 -0.050 0.000 1.120 308 V CA -0.713 61.596 62.300 0.015 0.000 0.980 308 V CB 2.150 33.616 31.823 -0.595 0.000 1.033 308 V HN 1.199 nan 8.190 nan 0.000 0.429 309 R N 1.099 121.354 120.500 -0.408 0.000 2.808 309 R HA 0.822 5.160 4.340 -0.004 0.000 0.272 309 R C -0.694 175.578 176.300 -0.047 0.000 0.995 309 R CA -0.092 55.678 56.100 -0.550 0.000 0.917 309 R CB 2.387 31.715 30.300 -1.620 0.000 1.217 309 R HN 1.019 nan 8.270 nan 0.000 0.471 310 S N 1.368 117.170 115.700 0.170 0.000 2.745 310 S HA 0.725 5.193 4.470 -0.004 0.000 0.306 310 S C -1.142 173.642 174.600 0.308 0.000 1.137 310 S CA -0.764 57.636 58.200 0.334 0.000 0.900 310 S CB 2.224 65.525 63.200 0.169 0.000 1.176 310 S HN 0.693 nan 8.310 nan 0.000 0.520 311 K N 0.327 120.779 120.400 0.087 0.000 2.636 311 K HA 0.342 4.660 4.320 -0.004 0.000 0.268 311 K C -1.939 174.508 176.600 -0.256 0.000 0.958 311 K CA -0.749 55.346 56.287 -0.319 0.000 0.875 311 K CB 1.492 33.259 32.500 -1.221 0.000 1.382 311 K HN 0.626 nan 8.250 nan 0.000 0.405 312 V N 3.868 123.586 119.914 -0.327 0.000 2.572 312 V HA 0.083 4.201 4.120 -0.004 0.000 0.291 312 V C 0.502 176.429 176.094 -0.278 0.000 1.039 312 V CA -0.476 61.624 62.300 -0.333 0.000 1.055 312 V CB 0.210 31.854 31.823 -0.298 0.000 0.969 312 V HN 0.868 nan 8.190 nan 0.000 0.482 313 N N 4.804 123.390 118.700 -0.190 0.000 2.379 313 N HA 0.236 4.974 4.740 -0.004 0.000 0.260 313 N C 0.446 175.870 175.510 -0.142 0.000 1.254 313 N CA -0.835 52.132 53.050 -0.138 0.000 0.958 313 N CB 0.538 39.023 38.487 -0.005 0.000 1.208 313 N HN 0.722 nan 8.380 nan 0.000 0.532 314 I N -3.428 116.995 120.570 -0.245 0.000 3.684 314 I HA 0.182 4.349 4.170 -0.004 0.000 0.308 314 I C -0.352 175.552 176.117 -0.354 0.000 1.263 314 I CA 0.039 61.166 61.300 -0.288 0.000 1.174 314 I CB -0.534 37.281 38.000 -0.310 0.000 1.021 314 I HN 0.316 nan 8.210 nan 0.000 0.451 315 Y N -0.656 119.636 120.300 -0.013 0.000 2.458 315 Y HA 0.226 4.775 4.550 -0.002 0.000 0.254 315 Y C 2.073 177.995 175.900 0.037 0.000 1.120 315 Y CA 0.146 58.248 58.100 0.004 0.000 1.282 315 Y CB 0.135 38.591 38.460 -0.006 0.000 1.109 315 Y HN 0.382 nan 8.280 nan 0.000 0.526 316 c N -1.488 117.215 118.600 0.171 0.000 3.123 316 c HA 0.391 4.959 4.570 -0.004 0.000 0.399 316 c C 1.030 175.271 174.090 0.252 0.000 1.320 316 c CA 0.413 56.894 56.329 0.254 0.000 1.949 316 c CB -0.461 42.192 42.510 0.239 0.000 2.692 316 c HN 0.422 nan 8.230 nan 0.000 0.623 317 S N -0.426 115.305 115.700 0.053 0.000 2.705 317 S HA 0.484 4.952 4.470 -0.004 0.000 0.280 317 S C -0.814 173.727 174.600 -0.098 0.000 1.174 317 S CA -0.299 57.862 58.200 -0.064 0.000 0.823 317 S CB 1.119 64.191 63.200 -0.212 0.000 1.162 317 S HN 0.067 nan 8.310 nan 0.000 0.487 318 D N 0.349 120.671 120.400 -0.129 0.000 2.431 318 D HA 0.327 4.965 4.640 -0.004 0.000 0.235 318 D C -0.148 176.062 176.300 -0.150 0.000 0.980 318 D CA 0.868 54.797 54.000 -0.118 0.000 0.912 318 D CB 0.053 40.801 40.800 -0.087 0.000 1.056 318 D HN 0.572 nan 8.370 nan 0.000 0.494 319 D N -1.214 119.075 120.400 -0.185 0.000 2.585 319 D HA 0.658 5.296 4.640 -0.004 0.000 0.254 319 D C -0.494 175.639 176.300 -0.279 0.000 1.067 319 D CA -0.707 53.168 54.000 -0.209 0.000 1.090 319 D CB 2.280 42.974 40.800 -0.176 0.000 1.408 319 D HN 0.103 nan 8.370 nan 0.000 0.554 320 G N -0.231 108.387 108.800 -0.304 0.000 2.519 320 G HA2 0.446 4.404 3.960 -0.004 0.000 0.292 320 G HA3 0.446 4.404 3.960 -0.004 0.000 0.292 320 G C -1.342 173.340 174.900 -0.363 0.000 1.507 320 G CA -0.677 44.205 45.100 -0.362 0.000 0.806 320 G HN 0.420 nan 8.290 nan 0.000 0.523 321 I N 0.032 120.404 120.570 -0.329 0.000 2.437 321 I HA 0.368 4.536 4.170 -0.004 0.000 0.298 321 I C -0.257 175.725 176.117 -0.225 0.000 0.984 321 I CA -0.724 60.433 61.300 -0.239 0.000 1.214 321 I CB 1.626 39.512 38.000 -0.190 0.000 1.365 321 I HN 0.498 nan 8.210 nan 0.000 0.469 322 W N 4.315 125.546 121.300 -0.115 0.000 2.216 322 W HA 0.167 4.824 4.660 -0.005 0.000 0.326 322 W C 1.224 177.668 176.519 -0.124 0.000 1.319 322 W CA -0.068 57.197 57.345 -0.135 0.000 1.213 322 W CB 0.780 30.133 29.460 -0.179 0.000 1.171 322 W HN 0.577 nan 8.180 nan 0.000 0.557 323 S N 1.635 117.442 115.700 0.178 0.000 2.587 323 S HA 0.049 4.516 4.470 -0.004 0.000 0.260 323 S C 0.123 174.729 174.600 0.009 0.000 1.353 323 S CA -0.679 57.577 58.200 0.093 0.000 0.995 323 S CB 1.038 64.297 63.200 0.099 0.000 0.912 323 S HN 0.498 nan 8.310 nan 0.000 0.568 324 E N -0.063 120.152 120.200 0.026 0.000 2.392 324 E HA 0.293 4.641 4.350 -0.004 0.000 0.259 324 E C -0.826 175.761 176.600 -0.022 0.000 1.108 324 E CA -0.422 55.991 56.400 0.021 0.000 0.916 324 E CB 0.264 30.013 29.700 0.083 0.000 0.989 324 E HN 0.645 nan 8.360 nan 0.000 0.432 325 W N 1.574 122.870 121.300 -0.007 0.000 2.093 325 W HA 0.157 4.814 4.660 -0.005 0.000 0.352 325 W C 0.982 177.468 176.519 -0.055 0.000 1.294 325 W CA -0.177 57.139 57.345 -0.049 0.000 1.290 325 W CB 0.311 29.723 29.460 -0.080 0.000 1.149 325 W HN 0.509 nan 8.180 nan 0.000 0.606 326 S N 0.257 116.071 115.700 0.190 0.000 2.646 326 S HA 0.324 4.792 4.470 -0.004 0.000 0.273 326 S C -0.403 174.204 174.600 0.012 0.000 1.168 326 S CA -0.958 57.272 58.200 0.051 0.000 1.013 326 S CB 0.583 63.762 63.200 -0.035 0.000 1.098 326 S HN 0.376 nan 8.310 nan 0.000 0.544 327 D N 1.306 121.677 120.400 -0.049 0.000 2.329 327 D HA 0.511 5.149 4.640 -0.004 0.000 0.246 327 D C 0.710 176.910 176.300 -0.167 0.000 1.111 327 D CA -0.173 53.779 54.000 -0.079 0.000 0.941 327 D CB 0.661 41.426 40.800 -0.058 0.000 1.169 327 D HN 0.806 nan 8.370 nan 0.000 0.441 328 K N 0.000 120.307 120.400 -0.156 0.000 2.780 328 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 328 K CA 0.000 56.164 56.287 -0.204 0.000 0.838 328 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543