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 1nfd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVYLVESGGD LVQPGSSLKV ScAASGFTFS DFWMYWVRQA PGKGLEWVGR DATA SEQUENCE IPNNYATEYA DSVRGRFTIS RDDSRNSIYL QLRVDDTAIY YcTRAGRFDF DATA SEQUENCE DYWGQGTMVT VSSATTTAPS VYPLAPACDS TTSTTDTVTL GcLVKGYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPSVLHS XXGLYSLSSS VTVPSSXTWP DATA SEQUENCE XKQPITXcNV AHPASSTKVD KKXXIEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.795 176.600 0.325 0.000 1.382 1 E CA 0.000 56.576 56.400 0.294 0.000 0.976 1 E CB 0.000 29.802 29.700 0.171 0.000 0.812 2 V N 2.565 122.509 119.914 0.050 0.000 2.529 2 V HA 0.193 4.314 4.120 0.002 0.000 0.292 2 V C -0.731 175.373 176.094 0.016 0.000 1.028 2 V CA 0.547 62.717 62.300 -0.216 0.000 1.074 2 V CB -0.313 30.661 31.823 -1.415 0.000 0.958 2 V HN 0.162 nan 8.190 nan 0.000 0.481 3 Y N 5.210 125.520 120.300 0.016 0.000 2.391 3 Y HA 0.654 5.205 4.550 0.002 0.000 0.341 3 Y C -0.137 175.829 175.900 0.110 0.000 0.965 3 Y CA -0.810 57.339 58.100 0.082 0.000 1.067 3 Y CB 1.955 40.455 38.460 0.066 0.000 1.199 3 Y HN 0.398 nan 8.280 nan 0.000 0.450 4 L N 4.809 126.145 121.223 0.188 0.000 2.372 4 L HA 0.639 4.980 4.340 0.002 0.000 0.273 4 L C -1.312 175.642 176.870 0.140 0.000 0.989 4 L CA -0.876 54.055 54.840 0.151 0.000 0.841 4 L CB 1.597 43.723 42.059 0.113 0.000 1.225 4 L HN 0.285 nan 8.230 nan 0.000 0.414 5 V N 2.259 122.247 119.914 0.122 0.000 2.376 5 V HA 0.314 4.435 4.120 0.002 0.000 0.287 5 V C -0.172 175.975 176.094 0.088 0.000 1.015 5 V CA -0.771 61.598 62.300 0.116 0.000 0.834 5 V CB 1.549 33.446 31.823 0.124 0.000 1.001 5 V HN 0.641 nan 8.190 nan 0.000 0.428 6 E N 2.702 122.970 120.200 0.114 0.000 2.343 6 E HA 0.661 5.012 4.350 0.002 0.000 0.269 6 E C -0.162 176.513 176.600 0.126 0.000 1.047 6 E CA -0.063 56.434 56.400 0.162 0.000 0.874 6 E CB 1.178 31.017 29.700 0.231 0.000 1.033 6 E HN 0.834 nan 8.360 nan 0.000 0.409 7 S N 0.304 116.083 115.700 0.132 0.000 2.543 7 S HA 0.716 5.187 4.470 0.002 0.000 0.273 7 S C 0.377 175.016 174.600 0.065 0.000 1.152 7 S CA -0.471 57.778 58.200 0.081 0.000 0.910 7 S CB 1.735 64.971 63.200 0.060 0.000 1.105 7 S HN 0.769 nan 8.310 nan 0.000 0.465 8 G N 1.090 109.908 108.800 0.031 0.000 2.813 8 G HA2 0.147 4.108 3.960 0.002 0.000 0.194 8 G HA3 0.147 4.108 3.960 0.002 0.000 0.194 8 G C 0.619 175.501 174.900 -0.030 0.000 1.010 8 G CA 0.044 45.142 45.100 -0.003 0.000 0.771 8 G HN 1.442 nan 8.290 nan 0.000 0.485 9 G N 0.068 108.857 108.800 -0.018 0.000 2.760 9 G HA2 0.448 4.410 3.960 0.002 0.000 0.236 9 G HA3 0.448 4.410 3.960 0.002 0.000 0.236 9 G C -0.149 174.752 174.900 0.002 0.000 1.243 9 G CA 1.565 46.659 45.100 -0.010 0.000 0.850 9 G HN 1.308 nan 8.290 nan 0.000 0.595 10 D N -1.580 118.830 120.400 0.016 0.000 2.983 10 D HA 0.208 4.849 4.640 0.002 0.000 0.269 10 D C -0.880 175.454 176.300 0.057 0.000 1.121 10 D CA -0.726 53.293 54.000 0.031 0.000 0.724 10 D CB 0.128 40.939 40.800 0.018 0.000 1.381 10 D HN 0.701 nan 8.370 nan 0.000 0.442 11 L N 1.383 122.657 121.223 0.085 0.000 2.265 11 L HA 0.814 5.155 4.340 0.002 0.000 0.288 11 L C -1.175 175.757 176.870 0.103 0.000 1.058 11 L CA -0.230 54.689 54.840 0.132 0.000 0.809 11 L CB 1.215 43.407 42.059 0.222 0.000 1.179 11 L HN 0.306 nan 8.230 nan 0.000 0.429 12 V N 1.529 121.498 119.914 0.090 0.000 2.925 12 V HA 0.491 4.612 4.120 0.002 0.000 0.311 12 V C -0.224 175.903 176.094 0.055 0.000 1.104 12 V CA -0.938 61.397 62.300 0.058 0.000 0.954 12 V CB 1.494 33.336 31.823 0.032 0.000 1.022 12 V HN 0.798 nan 8.190 nan 0.000 0.427 13 Q N 1.840 121.660 119.800 0.033 0.000 2.361 13 Q HA 0.248 4.589 4.340 0.002 0.000 0.276 13 Q C -2.358 173.656 176.000 0.024 0.000 1.022 13 Q CA -1.187 54.629 55.803 0.022 0.000 0.898 13 Q CB 0.670 29.412 28.738 0.006 0.000 1.246 13 Q HN 0.495 nan 8.270 nan 0.000 0.410 14 P HA -0.096 nan 4.420 nan 0.000 0.269 14 P C 0.637 177.946 177.300 0.015 0.000 1.205 14 P CA 1.028 64.142 63.100 0.023 0.000 0.780 14 P CB 0.284 31.994 31.700 0.016 0.000 0.858 15 G N 0.039 108.849 108.800 0.016 0.000 2.189 15 G HA2 -0.300 3.661 3.960 0.002 0.000 0.267 15 G HA3 -0.300 3.661 3.960 0.002 0.000 0.267 15 G C 0.833 175.739 174.900 0.010 0.000 0.975 15 G CA 0.616 45.721 45.100 0.009 0.000 0.644 15 G HN 0.752 nan 8.290 nan 0.000 0.537 16 S N -0.943 114.766 115.700 0.015 0.000 2.587 16 S HA 0.638 5.109 4.470 0.002 0.000 0.252 16 S C 0.627 175.228 174.600 0.003 0.000 1.282 16 S CA 1.052 59.256 58.200 0.007 0.000 0.977 16 S CB 0.632 63.837 63.200 0.010 0.000 1.015 16 S HN 0.916 nan 8.310 nan 0.000 0.557 17 S N 0.169 115.859 115.700 -0.016 0.000 2.603 17 S HA 0.563 5.035 4.470 0.002 0.000 0.274 17 S C -1.599 172.956 174.600 -0.075 0.000 1.168 17 S CA -0.558 57.617 58.200 -0.043 0.000 0.963 17 S CB 0.995 64.167 63.200 -0.046 0.000 1.078 17 S HN 0.567 nan 8.310 nan 0.000 0.477 18 L N 3.115 124.258 121.223 -0.133 0.000 2.408 18 L HA 0.614 4.955 4.340 0.002 0.000 0.268 18 L C -0.831 175.887 176.870 -0.254 0.000 0.986 18 L CA -0.543 54.194 54.840 -0.172 0.000 0.820 18 L CB 1.877 43.826 42.059 -0.183 0.000 1.303 18 L HN 0.504 nan 8.230 nan 0.000 0.411 19 K N 4.216 124.500 120.400 -0.193 0.000 2.527 19 K HA 0.483 4.804 4.320 0.002 0.000 0.240 19 K C -1.531 174.995 176.600 -0.124 0.000 0.989 19 K CA -0.485 55.691 56.287 -0.184 0.000 0.985 19 K CB 1.346 33.776 32.500 -0.117 0.000 1.221 19 K HN 0.379 nan 8.250 nan 0.000 0.458 20 V N 2.475 122.254 119.914 -0.226 0.000 2.539 20 V HA 0.368 4.489 4.120 0.002 0.000 0.292 20 V C 0.099 176.240 176.094 0.080 0.000 1.045 20 V CA -0.670 61.548 62.300 -0.136 0.000 0.945 20 V CB 1.537 33.155 31.823 -0.341 0.000 0.993 20 V HN 0.816 nan 8.190 nan 0.000 0.464 21 S N 1.740 117.551 115.700 0.186 0.000 2.704 21 S HA 0.673 5.144 4.470 0.002 0.000 0.305 21 S C -0.556 174.176 174.600 0.220 0.000 1.107 21 S CA -0.731 57.558 58.200 0.149 0.000 0.993 21 S CB 1.873 65.029 63.200 -0.074 0.000 1.110 21 S HN 0.964 nan 8.310 nan 0.000 0.534 22 c N 1.581 120.173 118.600 -0.013 0.000 2.397 22 c HA 0.821 5.392 4.570 0.002 0.000 0.325 22 c C 0.173 174.171 174.090 -0.154 0.000 1.201 22 c CA -0.291 55.979 56.329 -0.097 0.000 1.377 22 c CB -0.522 41.751 42.510 -0.394 0.000 2.038 22 c HN 1.094 nan 8.230 nan 0.000 0.457 23 A N 4.296 127.066 122.820 -0.083 0.000 2.282 23 A HA 0.954 5.275 4.320 0.002 0.000 0.319 23 A C -0.036 177.522 177.584 -0.042 0.000 1.121 23 A CA 0.092 52.069 52.037 -0.101 0.000 0.836 23 A CB 1.003 19.973 19.000 -0.051 0.000 1.146 23 A HN 2.059 nan 8.150 nan 0.000 0.494 24 A N 0.078 122.838 122.820 -0.099 0.000 2.475 24 A HA 0.858 5.179 4.320 0.002 0.000 0.301 24 A C -0.399 177.139 177.584 -0.076 0.000 1.059 24 A CA 0.063 52.087 52.037 -0.022 0.000 0.710 24 A CB 1.520 20.496 19.000 -0.040 0.000 1.288 24 A HN 2.216 nan 8.150 nan 0.000 0.408 25 S N 0.093 115.810 115.700 0.028 0.000 2.556 25 S HA 0.573 5.044 4.470 0.002 0.000 0.280 25 S C 0.089 174.776 174.600 0.145 0.000 1.141 25 S CA 0.702 58.902 58.200 0.000 0.000 0.883 25 S CB 0.820 64.015 63.200 -0.009 0.000 1.103 25 S HN 2.797 nan 8.310 nan 0.000 0.453 26 G N 2.163 111.018 108.800 0.092 0.000 2.138 26 G HA2 0.074 4.035 3.960 0.002 0.000 0.193 26 G HA3 0.074 4.035 3.960 0.002 0.000 0.193 26 G C -0.198 174.895 174.900 0.321 0.000 0.998 26 G CA 0.484 45.694 45.100 0.183 0.000 0.668 26 G HN 2.049 nan 8.290 nan 0.000 0.516 27 F N -2.952 116.989 119.950 -0.014 0.000 3.132 27 F HA 0.581 5.109 4.527 0.002 0.000 0.331 27 F C -0.068 175.803 175.800 0.117 0.000 1.108 27 F CA -0.723 57.294 58.000 0.029 0.000 0.858 27 F CB 0.155 39.123 39.000 -0.054 0.000 1.420 27 F HN 0.421 nan 8.300 nan 0.000 0.454 28 T N 0.424 115.141 114.554 0.272 0.000 3.455 28 T HA 0.160 4.511 4.350 0.002 0.000 0.286 28 T C 0.673 175.523 174.700 0.249 0.000 1.157 28 T CA -0.149 62.065 62.100 0.190 0.000 1.090 28 T CB -0.728 68.283 68.868 0.238 0.000 1.112 28 T HN 0.649 nan 8.240 nan 0.000 0.779 29 F N 2.538 122.308 119.950 -0.300 0.000 2.257 29 F HA -0.229 4.299 4.527 0.002 0.000 0.302 29 F C 2.308 178.223 175.800 0.192 0.000 1.056 29 F CA 1.498 59.395 58.000 -0.172 0.000 1.353 29 F CB -0.403 38.433 39.000 -0.273 0.000 1.064 29 F HN 0.571 nan 8.300 nan 0.000 0.520 30 S N 0.242 116.073 115.700 0.219 0.000 2.351 30 S HA -0.224 4.247 4.470 0.002 0.000 0.220 30 S C 1.195 175.846 174.600 0.085 0.000 1.035 30 S CA 1.627 59.919 58.200 0.154 0.000 1.031 30 S CB -0.612 62.668 63.200 0.133 0.000 0.928 30 S HN 0.594 nan 8.310 nan 0.000 0.433 31 D N 0.227 120.660 120.400 0.055 0.000 3.038 31 D HA 0.192 4.833 4.640 0.002 0.000 0.243 31 D C -0.800 175.257 176.300 -0.406 0.000 1.245 31 D CA 0.104 54.014 54.000 -0.149 0.000 0.871 31 D CB -0.405 40.247 40.800 -0.246 0.000 1.089 31 D HN 0.248 nan 8.370 nan 0.000 0.464 32 F N 0.193 120.153 119.950 0.017 0.000 2.581 32 F HA 0.306 4.834 4.527 0.002 0.000 0.311 32 F C -0.655 175.229 175.800 0.139 0.000 1.113 32 F CA -1.264 56.742 58.000 0.011 0.000 0.935 32 F CB 1.375 40.405 39.000 0.050 0.000 1.232 32 F HN -0.096 nan 8.300 nan 0.000 0.445 33 W N 4.412 125.791 121.300 0.132 0.000 2.376 33 W HA 0.660 5.321 4.660 0.002 0.000 0.322 33 W C -0.474 176.072 176.519 0.046 0.000 1.160 33 W CA -1.472 55.861 57.345 -0.020 0.000 1.218 33 W CB 0.686 30.094 29.460 -0.087 0.000 1.205 33 W HN 0.113 nan 8.180 nan 0.000 0.559 34 M N 2.771 122.417 119.600 0.077 0.000 2.664 34 M HA 0.461 4.942 4.480 0.002 0.000 0.314 34 M C -1.136 175.143 176.300 -0.035 0.000 1.200 34 M CA -1.146 54.239 55.300 0.141 0.000 0.916 34 M CB 1.314 33.938 32.600 0.040 0.000 1.717 34 M HN 0.334 nan 8.290 nan 0.000 0.470 35 Y N -1.333 118.990 120.300 0.038 0.000 2.605 35 Y HA 0.599 5.150 4.550 0.002 0.000 0.343 35 Y C -1.159 174.738 175.900 -0.005 0.000 1.036 35 Y CA -1.443 56.745 58.100 0.147 0.000 1.065 35 Y CB 1.280 39.936 38.460 0.328 0.000 1.288 35 Y HN 0.684 nan 8.280 nan 0.000 0.481 36 W N 0.387 121.884 121.300 0.330 0.000 2.761 36 W HA 0.786 5.447 4.660 0.002 0.000 0.340 36 W C -1.475 175.202 176.519 0.263 0.000 1.072 36 W CA -0.871 56.623 57.345 0.249 0.000 1.215 36 W CB 2.178 31.747 29.460 0.180 0.000 1.420 36 W HN 0.209 nan 8.180 nan 0.000 0.519 37 V N 3.335 123.668 119.914 0.698 0.000 2.697 37 V HA 0.462 4.583 4.120 0.002 0.000 0.300 37 V C -0.330 176.051 176.094 0.478 0.000 1.115 37 V CA -1.312 61.309 62.300 0.536 0.000 0.912 37 V CB 1.132 33.295 31.823 0.566 0.000 1.024 37 V HN 0.675 nan 8.190 nan 0.000 0.431 38 R N 3.020 123.634 120.500 0.190 0.000 2.810 38 R HA 0.869 5.211 4.340 0.002 0.000 0.245 38 R C -0.943 175.379 176.300 0.037 0.000 1.168 38 R CA -0.852 55.146 56.100 -0.171 0.000 1.096 38 R CB 2.169 31.931 30.300 -0.896 0.000 1.259 38 R HN 0.701 nan 8.270 nan 0.000 0.518 39 Q N 0.319 120.112 119.800 -0.012 0.000 2.313 39 Q HA 0.403 4.744 4.340 0.002 0.000 0.260 39 Q C -1.817 174.192 176.000 0.015 0.000 0.972 39 Q CA -0.518 55.318 55.803 0.055 0.000 0.886 39 Q CB 2.406 31.230 28.738 0.142 0.000 1.373 39 Q HN 0.851 nan 8.270 nan 0.000 0.416 40 A N 5.155 127.981 122.820 0.010 0.000 2.340 40 A HA 0.510 4.831 4.320 0.002 0.000 0.268 40 A C -1.869 175.730 177.584 0.025 0.000 1.100 40 A CA -1.095 50.951 52.037 0.015 0.000 0.803 40 A CB 0.035 19.047 19.000 0.020 0.000 1.043 40 A HN 0.698 nan 8.150 nan 0.000 0.488 41 P HA -0.279 nan 4.420 nan 0.000 0.215 41 P C 1.454 178.764 177.300 0.017 0.000 0.896 41 P CA 2.721 65.834 63.100 0.022 0.000 1.030 41 P CB -0.057 31.660 31.700 0.028 0.000 0.731 42 G N -2.018 106.794 108.800 0.020 0.000 2.880 42 G HA2 -0.020 3.942 3.960 0.002 0.000 0.209 42 G HA3 -0.020 3.942 3.960 0.002 0.000 0.209 42 G C 0.476 175.382 174.900 0.010 0.000 1.157 42 G CA 0.082 45.190 45.100 0.013 0.000 0.779 42 G HN 0.259 nan 8.290 nan 0.000 0.539 43 K N 0.297 120.705 120.400 0.014 0.000 2.168 43 K HA 0.502 4.823 4.320 0.002 0.000 0.258 43 K C 1.177 177.781 176.600 0.006 0.000 1.010 43 K CA 0.241 56.535 56.287 0.013 0.000 0.929 43 K CB 0.953 33.465 32.500 0.019 0.000 0.998 43 K HN 0.086 nan 8.250 nan 0.000 0.479 44 G N 0.784 109.587 108.800 0.005 0.000 2.553 44 G HA2 0.203 4.164 3.960 0.002 0.000 0.278 44 G HA3 0.203 4.164 3.960 0.002 0.000 0.278 44 G C -0.515 174.387 174.900 0.004 0.000 1.349 44 G CA -0.732 44.365 45.100 -0.006 0.000 1.037 44 G HN 0.406 nan 8.290 nan 0.000 0.508 45 L N 0.161 121.378 121.223 -0.009 0.000 2.380 45 L HA 0.312 4.653 4.340 0.002 0.000 0.273 45 L C 0.360 177.280 176.870 0.083 0.000 1.138 45 L CA 0.141 54.991 54.840 0.017 0.000 0.832 45 L CB 1.011 43.051 42.059 -0.033 0.000 1.124 45 L HN 0.538 nan 8.230 nan 0.000 0.454 46 E N 3.153 123.433 120.200 0.133 0.000 2.241 46 E HA 0.115 4.466 4.350 0.002 0.000 0.263 46 E C -1.509 175.258 176.600 0.278 0.000 0.882 46 E CA -0.789 55.718 56.400 0.178 0.000 0.769 46 E CB 1.477 31.247 29.700 0.117 0.000 1.185 46 E HN 0.470 nan 8.360 nan 0.000 0.415 47 W N 5.822 127.205 121.300 0.139 0.000 2.253 47 W HA 0.183 4.845 4.660 0.002 0.000 0.322 47 W C -0.252 176.413 176.519 0.245 0.000 1.342 47 W CA -0.096 57.362 57.345 0.189 0.000 1.218 47 W CB 0.898 30.444 29.460 0.143 0.000 1.205 47 W HN 0.359 nan 8.180 nan 0.000 0.551 48 V N 5.265 124.939 119.914 -0.400 0.000 2.490 48 V HA 0.528 4.649 4.120 0.002 0.000 0.238 48 V C 1.068 176.609 176.094 -0.920 0.000 1.056 48 V CA 1.118 63.206 62.300 -0.354 0.000 1.075 48 V CB -0.708 31.213 31.823 0.163 0.000 0.746 48 V HN 0.810 nan 8.190 nan 0.000 0.479 49 G N -0.215 108.085 108.800 -0.833 0.000 2.495 49 G HA2 0.602 4.563 3.960 0.002 0.000 0.294 49 G HA3 0.602 4.563 3.960 0.002 0.000 0.294 49 G C -1.567 173.447 174.900 0.189 0.000 1.397 49 G CA -0.564 44.209 45.100 -0.544 0.000 0.790 49 G HN 0.376 nan 8.290 nan 0.000 0.486 50 R N -0.923 119.688 120.500 0.184 0.000 2.774 50 R HA 0.847 5.189 4.340 0.002 0.000 0.272 50 R C -1.764 174.434 176.300 -0.171 0.000 1.000 50 R CA -0.858 55.236 56.100 -0.009 0.000 0.906 50 R CB 2.152 32.386 30.300 -0.112 0.000 1.227 50 R HN 0.751 nan 8.270 nan 0.000 0.468 51 I N 2.027 122.456 120.570 -0.235 0.000 3.095 51 I HA 0.423 4.594 4.170 0.002 0.000 0.310 51 I C -1.870 174.112 176.117 -0.225 0.000 1.196 51 I CA -2.351 58.849 61.300 -0.168 0.000 0.985 51 I CB 2.724 40.714 38.000 -0.017 0.000 1.250 51 I HN 0.661 nan 8.210 nan 0.000 0.446 52 P HA -0.251 nan 4.420 nan 0.000 0.188 52 P C -0.063 177.149 177.300 -0.147 0.000 1.114 52 P CA 1.444 64.453 63.100 -0.151 0.000 0.702 52 P CB -0.485 31.174 31.700 -0.069 0.000 0.557 53 N N -1.137 117.425 118.700 -0.230 0.000 2.338 53 N HA 0.081 4.823 4.740 0.002 0.000 0.251 53 N C 0.066 175.431 175.510 -0.242 0.000 1.199 53 N CA -0.103 52.810 53.050 -0.228 0.000 0.879 53 N CB -0.522 37.764 38.487 -0.336 0.000 1.159 53 N HN 0.203 nan 8.380 nan 0.000 0.514 54 N N 0.299 118.859 118.700 -0.233 0.000 2.713 54 N HA -0.270 4.471 4.740 0.002 0.000 0.251 54 N C -0.639 174.842 175.510 -0.048 0.000 1.117 54 N CA 0.601 53.568 53.050 -0.138 0.000 0.770 54 N CB -1.599 36.845 38.487 -0.072 0.000 1.137 54 N HN 0.292 nan 8.380 nan 0.000 0.566 55 Y N -2.678 117.549 120.300 -0.123 0.000 4.236 55 Y HA -0.302 4.249 4.550 0.002 0.000 0.220 55 Y C 1.340 177.143 175.900 -0.160 0.000 1.115 55 Y CA 0.486 58.508 58.100 -0.130 0.000 1.811 55 Y CB -2.228 36.204 38.460 -0.045 0.000 1.581 55 Y HN 0.525 nan 8.280 nan 0.000 0.643 56 A N 0.875 123.640 122.820 -0.090 0.000 2.608 56 A HA 0.282 4.604 4.320 0.002 0.000 0.239 56 A C 0.956 178.450 177.584 -0.150 0.000 1.018 56 A CA 1.077 53.042 52.037 -0.121 0.000 0.766 56 A CB -0.051 18.833 19.000 -0.192 0.000 0.928 56 A HN 0.637 nan 8.150 nan 0.000 0.512 57 T N 0.515 114.999 114.554 -0.116 0.000 2.855 57 T HA 0.692 5.043 4.350 0.002 0.000 0.281 57 T C -0.619 173.874 174.700 -0.346 0.000 1.007 57 T CA -0.654 61.307 62.100 -0.231 0.000 1.009 57 T CB 1.859 70.642 68.868 -0.141 0.000 0.983 57 T HN 0.758 nan 8.240 nan 0.000 0.455 58 E N 1.023 120.907 120.200 -0.528 0.000 2.290 58 E HA 0.517 4.868 4.350 0.002 0.000 0.274 58 E C -2.016 174.259 176.600 -0.542 0.000 0.889 58 E CA -0.710 55.486 56.400 -0.340 0.000 0.760 58 E CB 1.277 31.014 29.700 0.062 0.000 1.206 58 E HN 0.700 nan 8.360 nan 0.000 0.419 59 Y N 1.559 121.894 120.300 0.060 0.000 2.485 59 Y HA 0.750 5.302 4.550 0.002 0.000 0.345 59 Y C 0.707 176.536 175.900 -0.117 0.000 0.998 59 Y CA -1.025 57.000 58.100 -0.125 0.000 1.059 59 Y CB 1.732 40.169 38.460 -0.039 0.000 1.234 59 Y HN 0.645 nan 8.280 nan 0.000 0.461 60 A N 0.915 123.607 122.820 -0.213 0.000 2.364 60 A HA 0.081 4.402 4.320 0.002 0.000 0.258 60 A C 0.683 178.330 177.584 0.105 0.000 1.131 60 A CA 0.144 52.203 52.037 0.035 0.000 0.800 60 A CB 0.021 19.010 19.000 -0.017 0.000 1.086 60 A HN 0.871 nan 8.150 nan 0.000 0.508 61 D N -0.178 120.298 120.400 0.127 0.000 2.149 61 D HA -0.105 4.536 4.640 0.002 0.000 0.201 61 D C 2.316 178.625 176.300 0.015 0.000 0.972 61 D CA 1.885 55.932 54.000 0.079 0.000 0.835 61 D CB -0.504 40.346 40.800 0.083 0.000 0.966 61 D HN 0.618 nan 8.370 nan 0.000 0.476 62 S N 0.144 115.846 115.700 0.004 0.000 2.462 62 S HA -0.152 4.319 4.470 0.002 0.000 0.243 62 S C 1.441 175.936 174.600 -0.175 0.000 1.003 62 S CA 1.377 59.540 58.200 -0.061 0.000 0.970 62 S CB -0.309 62.868 63.200 -0.039 0.000 0.762 62 S HN 0.211 nan 8.310 nan 0.000 0.510 63 V N -3.095 116.716 119.914 -0.171 0.000 3.503 63 V HA 0.498 4.620 4.120 0.002 0.000 0.426 63 V C 1.219 177.218 176.094 -0.160 0.000 1.555 63 V CA -0.108 62.002 62.300 -0.317 0.000 1.586 63 V CB -0.773 30.678 31.823 -0.620 0.000 1.152 63 V HN 0.304 nan 8.190 nan 0.000 0.571 64 R N 1.965 122.427 120.500 -0.063 0.000 2.091 64 R HA -0.044 4.297 4.340 0.002 0.000 0.238 64 R C 1.931 178.172 176.300 -0.099 0.000 1.136 64 R CA 2.466 58.557 56.100 -0.014 0.000 0.959 64 R CB -0.431 29.904 30.300 0.060 0.000 0.856 64 R HN 0.639 nan 8.270 nan 0.000 0.437 65 G N -0.399 108.347 108.800 -0.091 0.000 2.838 65 G HA2 -0.084 3.877 3.960 0.002 0.000 0.210 65 G HA3 -0.084 3.877 3.960 0.002 0.000 0.210 65 G C 1.183 176.025 174.900 -0.096 0.000 1.153 65 G CA 0.159 45.208 45.100 -0.085 0.000 0.778 65 G HN 0.445 nan 8.290 nan 0.000 0.539 66 R N -2.034 118.402 120.500 -0.107 0.000 2.310 66 R HA 0.328 4.669 4.340 0.002 0.000 0.199 66 R C 0.007 176.369 176.300 0.104 0.000 0.891 66 R CA -0.393 55.689 56.100 -0.031 0.000 1.060 66 R CB 0.051 30.326 30.300 -0.041 0.000 1.188 66 R HN 0.064 nan 8.270 nan 0.000 0.607 67 F N 2.205 121.997 119.950 -0.264 0.000 2.384 67 F HA 0.514 5.042 4.527 0.002 0.000 0.338 67 F C 0.298 175.759 175.800 -0.564 0.000 1.103 67 F CA -0.666 57.146 58.000 -0.313 0.000 1.157 67 F CB 1.875 40.743 39.000 -0.220 0.000 1.167 67 F HN -0.148 nan 8.300 nan 0.000 0.529 68 T N 4.047 118.438 114.554 -0.271 0.000 2.900 68 T HA 0.685 5.036 4.350 0.002 0.000 0.303 68 T C -0.670 174.089 174.700 0.097 0.000 1.142 68 T CA -0.477 61.468 62.100 -0.257 0.000 1.007 68 T CB 1.754 70.532 68.868 -0.150 0.000 1.156 68 T HN 0.270 nan 8.240 nan 0.000 0.490 69 I N 1.672 122.502 120.570 0.434 0.000 2.693 69 I HA 0.749 4.920 4.170 0.002 0.000 0.303 69 I C -0.152 176.123 176.117 0.263 0.000 1.025 69 I CA -0.749 60.771 61.300 0.368 0.000 1.086 69 I CB 2.184 40.447 38.000 0.439 0.000 1.268 69 I HN 0.538 nan 8.210 nan 0.000 0.440 70 S N 3.633 119.496 115.700 0.272 0.000 2.536 70 S HA 0.694 5.166 4.470 0.002 0.000 0.271 70 S C -1.138 173.619 174.600 0.261 0.000 1.134 70 S CA -0.753 57.563 58.200 0.194 0.000 0.897 70 S CB 1.837 65.112 63.200 0.124 0.000 1.094 70 S HN 0.640 nan 8.310 nan 0.000 0.473 71 R N 1.689 122.247 120.500 0.097 0.000 2.711 71 R HA 0.651 4.992 4.340 0.002 0.000 0.284 71 R C -1.704 174.634 176.300 0.063 0.000 0.968 71 R CA -0.404 55.753 56.100 0.095 0.000 0.924 71 R CB 1.483 31.759 30.300 -0.039 0.000 1.162 71 R HN 0.605 nan 8.270 nan 0.000 0.465 72 D N 2.620 123.104 120.400 0.140 0.000 2.468 72 D HA 0.147 4.789 4.640 0.002 0.000 0.272 72 D C -0.470 175.844 176.300 0.023 0.000 1.221 72 D CA -0.288 53.770 54.000 0.098 0.000 0.860 72 D CB 0.711 41.656 40.800 0.240 0.000 1.190 72 D HN 0.548 nan 8.370 nan 0.000 0.509 73 D N 0.300 120.772 120.400 0.120 0.000 2.158 73 D HA -0.170 4.471 4.640 0.002 0.000 0.197 73 D C 1.787 178.095 176.300 0.013 0.000 0.995 73 D CA 1.136 55.234 54.000 0.163 0.000 0.846 73 D CB 0.099 41.077 40.800 0.297 0.000 0.941 73 D HN 0.399 nan 8.370 nan 0.000 0.456 74 S N 0.288 115.999 115.700 0.019 0.000 2.440 74 S HA -0.122 4.349 4.470 0.002 0.000 0.240 74 S C 1.657 176.222 174.600 -0.058 0.000 1.014 74 S CA 0.863 59.060 58.200 -0.006 0.000 0.980 74 S CB -0.006 63.199 63.200 0.008 0.000 0.775 74 S HN 0.302 nan 8.310 nan 0.000 0.499 75 R N 0.261 120.695 120.500 -0.110 0.000 2.446 75 R HA 0.256 4.598 4.340 0.002 0.000 0.254 75 R C -0.351 175.740 176.300 -0.348 0.000 0.918 75 R CA -0.073 55.930 56.100 -0.162 0.000 1.069 75 R CB -0.040 30.206 30.300 -0.090 0.000 1.194 75 R HN 0.222 nan 8.270 nan 0.000 0.534 76 N N 0.979 119.339 118.700 -0.566 0.000 2.816 76 N HA -0.141 4.600 4.740 0.002 0.000 0.247 76 N C -1.177 173.396 175.510 -1.562 0.000 1.100 76 N CA 1.128 53.391 53.050 -1.312 0.000 0.687 76 N CB -0.988 37.058 38.487 -0.736 0.000 1.003 76 N HN 0.301 nan 8.380 nan 0.000 0.554 77 S N -0.586 114.481 115.700 -1.056 0.000 2.607 77 S HA 0.858 5.329 4.470 0.002 0.000 0.273 77 S C -0.790 173.660 174.600 -0.249 0.000 1.148 77 S CA -0.809 57.039 58.200 -0.586 0.000 0.833 77 S CB 1.770 64.651 63.200 -0.532 0.000 1.130 77 S HN 0.378 nan 8.310 nan 0.000 0.470 78 I N 0.294 120.735 120.570 -0.216 0.000 2.689 78 I HA 0.817 4.988 4.170 0.002 0.000 0.299 78 I C -1.851 174.236 176.117 -0.051 0.000 1.059 78 I CA -0.937 60.367 61.300 0.007 0.000 1.055 78 I CB 1.697 39.760 38.000 0.104 0.000 1.243 78 I HN 0.651 nan 8.210 nan 0.000 0.425 79 Y N 4.232 124.719 120.300 0.313 0.000 2.630 79 Y HA 0.775 5.326 4.550 0.002 0.000 0.337 79 Y C -0.957 175.099 175.900 0.260 0.000 1.051 79 Y CA -1.279 57.006 58.100 0.308 0.000 1.121 79 Y CB 1.675 40.192 38.460 0.095 0.000 1.299 79 Y HN 0.545 nan 8.280 nan 0.000 0.498 80 L N 2.071 123.323 121.223 0.049 0.000 2.406 80 L HA 0.472 4.814 4.340 0.002 0.000 0.270 80 L C -1.221 175.408 176.870 -0.401 0.000 0.982 80 L CA -0.661 53.930 54.840 -0.415 0.000 0.843 80 L CB 1.197 42.510 42.059 -1.245 0.000 1.225 80 L HN 0.516 nan 8.230 nan 0.000 0.412 81 Q N 4.425 124.047 119.800 -0.297 0.000 2.230 81 Q HA 0.784 5.125 4.340 0.002 0.000 0.253 81 Q C -1.465 174.313 176.000 -0.371 0.000 0.919 81 Q CA -0.284 55.358 55.803 -0.270 0.000 0.908 81 Q CB 2.161 30.804 28.738 -0.158 0.000 1.245 81 Q HN 0.753 nan 8.270 nan 0.000 0.437 82 L N 1.760 123.022 121.223 0.066 0.000 2.731 82 L HA 0.464 4.805 4.340 0.002 0.000 0.256 82 L C -0.902 175.997 176.870 0.049 0.000 0.947 82 L CA -0.539 54.358 54.840 0.095 0.000 0.914 82 L CB 2.108 44.237 42.059 0.116 0.000 1.470 82 L HN 0.470 nan 8.230 nan 0.000 0.421 83 R N 0.755 121.281 120.500 0.044 0.000 2.803 83 R HA 0.529 4.870 4.340 0.002 0.000 0.276 83 R C 0.589 176.920 176.300 0.052 0.000 0.978 83 R CA -0.938 55.178 56.100 0.027 0.000 0.939 83 R CB 2.181 32.477 30.300 -0.006 0.000 1.179 83 R HN 0.334 nan 8.270 nan 0.000 0.472 84 V N 1.429 121.371 119.914 0.047 0.000 2.277 84 V HA -0.334 3.787 4.120 0.002 0.000 0.253 84 V C 1.590 177.724 176.094 0.066 0.000 1.067 84 V CA 2.390 64.728 62.300 0.063 0.000 1.047 84 V CB -0.590 31.264 31.823 0.050 0.000 0.649 84 V HN 0.907 nan 8.190 nan 0.000 0.447 85 D N -0.344 120.082 120.400 0.044 0.000 2.420 85 D HA -0.179 4.462 4.640 0.002 0.000 0.233 85 D C 0.992 177.323 176.300 0.052 0.000 1.017 85 D CA 1.114 55.137 54.000 0.037 0.000 0.951 85 D CB -0.405 40.403 40.800 0.014 0.000 0.877 85 D HN 0.553 nan 8.370 nan 0.000 0.528 86 D N -0.349 120.105 120.400 0.090 0.000 2.392 86 D HA -0.010 4.632 4.640 0.002 0.000 0.206 86 D C 0.023 176.447 176.300 0.207 0.000 1.046 86 D CA 0.256 54.359 54.000 0.172 0.000 0.865 86 D CB 0.256 41.197 40.800 0.235 0.000 0.969 86 D HN -0.023 nan 8.370 nan 0.000 0.509 87 T N 1.603 116.245 114.554 0.147 0.000 2.738 87 T HA 0.387 4.738 4.350 0.002 0.000 0.277 87 T C 0.028 174.782 174.700 0.089 0.000 0.981 87 T CA 0.208 62.390 62.100 0.137 0.000 1.211 87 T CB 0.181 69.118 68.868 0.115 0.000 0.932 87 T HN 0.165 nan 8.240 nan 0.000 0.522 88 A N 3.811 126.680 122.820 0.083 0.000 2.515 88 A HA 0.619 4.940 4.320 0.002 0.000 0.292 88 A C -1.409 176.131 177.584 -0.075 0.000 1.065 88 A CA -0.979 51.025 52.037 -0.055 0.000 0.641 88 A CB 1.073 19.946 19.000 -0.212 0.000 1.306 88 A HN 0.623 nan 8.150 nan 0.000 0.441 89 I N 1.092 121.592 120.570 -0.117 0.000 2.304 89 I HA 0.330 4.501 4.170 0.002 0.000 0.291 89 I C -1.136 174.823 176.117 -0.264 0.000 1.018 89 I CA -0.134 61.089 61.300 -0.128 0.000 1.260 89 I CB -0.023 37.897 38.000 -0.134 0.000 1.390 89 I HN 0.543 nan 8.210 nan 0.000 0.475 90 Y N 5.926 126.166 120.300 -0.101 0.000 2.327 90 Y HA 0.374 4.925 4.550 0.002 0.000 0.336 90 Y C -0.286 175.669 175.900 0.092 0.000 1.035 90 Y CA -0.077 58.072 58.100 0.080 0.000 1.165 90 Y CB 0.829 39.294 38.460 0.008 0.000 1.181 90 Y HN 0.358 nan 8.280 nan 0.000 0.494 91 Y N 1.977 122.612 120.300 0.558 0.000 2.409 91 Y HA 0.544 5.096 4.550 0.002 0.000 0.339 91 Y C -0.031 176.091 175.900 0.370 0.000 1.033 91 Y CA -1.274 57.112 58.100 0.478 0.000 1.094 91 Y CB 1.420 40.206 38.460 0.544 0.000 1.210 91 Y HN 0.692 nan 8.280 nan 0.000 0.456 92 c N 0.462 119.173 118.600 0.185 0.000 2.455 92 c HA 0.914 5.486 4.570 0.002 0.000 0.320 92 c C 0.054 173.998 174.090 -0.243 0.000 1.226 92 c CA -0.444 55.738 56.329 -0.245 0.000 1.569 92 c CB 0.815 42.843 42.510 -0.804 0.000 2.200 92 c HN 0.935 nan 8.230 nan 0.000 0.491 93 T N 1.012 115.352 114.554 -0.356 0.000 2.676 93 T HA 0.825 5.176 4.350 0.002 0.000 0.269 93 T C -0.938 173.684 174.700 -0.129 0.000 0.952 93 T CA -0.527 61.268 62.100 -0.509 0.000 1.040 93 T CB 1.451 69.640 68.868 -1.132 0.000 1.352 93 T HN 1.140 nan 8.240 nan 0.000 0.554 94 R N 0.079 120.515 120.500 -0.107 0.000 2.739 94 R HA 0.785 5.127 4.340 0.002 0.000 0.271 94 R C -2.193 174.116 176.300 0.015 0.000 1.010 94 R CA -0.916 55.216 56.100 0.053 0.000 0.897 94 R CB 1.357 31.528 30.300 -0.216 0.000 1.236 94 R HN 0.719 nan 8.270 nan 0.000 0.466 95 A N 1.261 124.229 122.820 0.248 0.000 2.385 95 A HA 0.675 4.996 4.320 0.002 0.000 0.290 95 A C -0.599 177.063 177.584 0.131 0.000 1.094 95 A CA -0.181 51.846 52.037 -0.018 0.000 0.729 95 A CB 1.626 20.560 19.000 -0.110 0.000 1.194 95 A HN 0.952 nan 8.150 nan 0.000 0.442 96 G N 0.119 108.978 108.800 0.099 0.000 2.971 96 G HA2 0.457 4.418 3.960 0.002 0.000 0.235 96 G HA3 0.457 4.418 3.960 0.002 0.000 0.235 96 G C 0.653 175.232 174.900 -0.535 0.000 1.351 96 G CA -0.453 44.350 45.100 -0.494 0.000 1.039 96 G HN 0.706 nan 8.290 nan 0.000 0.563 97 R N -1.646 118.511 120.500 -0.571 0.000 2.115 97 R HA 0.097 4.438 4.340 0.002 0.000 0.226 97 R C 1.310 177.103 176.300 -0.845 0.000 1.100 97 R CA 1.307 57.010 56.100 -0.662 0.000 0.980 97 R CB -0.105 29.853 30.300 -0.571 0.000 0.875 97 R HN 0.482 nan 8.270 nan 0.000 0.445 98 F N -1.020 118.818 119.950 -0.188 0.000 2.834 98 F HA 0.255 4.784 4.527 0.002 0.000 0.332 98 F C 0.322 176.073 175.800 -0.082 0.000 1.056 98 F CA -0.630 57.300 58.000 -0.118 0.000 1.178 98 F CB 0.575 39.528 39.000 -0.078 0.000 1.037 98 F HN -0.191 nan 8.300 nan 0.000 0.580 99 D N 0.020 120.489 120.400 0.116 0.000 2.487 99 D HA 0.155 4.796 4.640 0.002 0.000 0.262 99 D C 0.306 176.560 176.300 -0.076 0.000 1.130 99 D CA -0.632 53.419 54.000 0.085 0.000 1.038 99 D CB 0.563 41.485 40.800 0.203 0.000 1.142 99 D HN -0.215 nan 8.370 nan 0.000 0.575 100 F N 1.427 121.295 119.950 -0.137 0.000 2.131 100 F HA -0.183 4.345 4.527 0.002 0.000 0.167 100 F C 1.331 177.178 175.800 0.078 0.000 1.217 100 F CA 0.454 58.372 58.000 -0.138 0.000 0.874 100 F CB -1.833 37.164 39.000 -0.006 0.000 0.678 100 F HN 0.247 nan 8.300 nan 0.000 0.727 101 D N -1.531 118.933 120.400 0.107 0.000 2.202 101 D HA -0.101 4.540 4.640 0.002 0.000 0.214 101 D C 0.268 176.566 176.300 -0.003 0.000 0.967 101 D CA 0.823 54.848 54.000 0.041 0.000 0.871 101 D CB -0.607 40.163 40.800 -0.050 0.000 1.020 101 D HN 0.271 nan 8.370 nan 0.000 0.474 102 Y N -0.629 119.654 120.300 -0.028 0.000 2.326 102 Y HA 0.429 4.980 4.550 0.002 0.000 0.337 102 Y C -0.508 175.372 175.900 -0.034 0.000 1.023 102 Y CA -0.916 57.181 58.100 -0.005 0.000 1.143 102 Y CB 0.826 39.195 38.460 -0.152 0.000 1.183 102 Y HN -0.075 nan 8.280 nan 0.000 0.485 103 W N 1.184 122.531 121.300 0.077 0.000 2.736 103 W HA 0.662 5.323 4.660 0.002 0.000 0.335 103 W C 0.319 176.912 176.519 0.122 0.000 1.059 103 W CA -1.194 56.210 57.345 0.098 0.000 1.226 103 W CB 1.605 31.093 29.460 0.045 0.000 1.416 103 W HN 0.690 nan 8.180 nan 0.000 0.505 104 G N 0.754 109.772 108.800 0.364 0.000 2.580 104 G HA2 0.180 4.141 3.960 0.002 0.000 0.278 104 G HA3 0.180 4.141 3.960 0.002 0.000 0.278 104 G C 0.416 175.507 174.900 0.319 0.000 1.212 104 G CA -0.207 45.051 45.100 0.263 0.000 0.939 104 G HN 0.470 nan 8.290 nan 0.000 0.513 105 Q N -0.713 119.209 119.800 0.204 0.000 2.124 105 Q HA 0.252 4.593 4.340 0.002 0.000 0.202 105 Q C 1.358 177.448 176.000 0.149 0.000 0.977 105 Q CA 1.951 57.865 55.803 0.185 0.000 0.850 105 Q CB -0.458 28.349 28.738 0.115 0.000 0.901 105 Q HN 1.381 nan 8.270 nan 0.000 0.429 106 G N -2.211 106.611 108.800 0.036 0.000 2.318 106 G HA2 0.094 4.055 3.960 0.002 0.000 0.367 106 G HA3 0.094 4.055 3.960 0.002 0.000 0.367 106 G C -1.051 173.813 174.900 -0.061 0.000 1.260 106 G CA -0.372 44.581 45.100 -0.245 0.000 1.055 106 G HN 0.366 nan 8.290 nan 0.000 0.484 107 T N -0.720 113.790 114.554 -0.074 0.000 4.128 107 T HA 0.499 4.850 4.350 0.002 0.000 0.376 107 T C -0.612 174.115 174.700 0.045 0.000 1.109 107 T CA 0.417 62.532 62.100 0.025 0.000 1.087 107 T CB 0.776 69.695 68.868 0.085 0.000 1.190 107 T HN 1.307 nan 8.240 nan 0.000 0.473 108 M N 5.593 125.211 119.600 0.030 0.000 2.185 108 M HA 0.674 5.156 4.480 0.002 0.000 0.357 108 M C -1.219 175.128 176.300 0.079 0.000 1.260 108 M CA 0.084 55.413 55.300 0.048 0.000 1.124 108 M CB 0.656 33.265 32.600 0.015 0.000 1.600 108 M HN 0.402 nan 8.290 nan 0.000 0.467 109 V N 4.897 124.892 119.914 0.134 0.000 2.444 109 V HA 0.486 4.607 4.120 0.002 0.000 0.294 109 V C -0.701 175.473 176.094 0.133 0.000 1.022 109 V CA -0.563 61.820 62.300 0.138 0.000 0.850 109 V CB 2.042 34.000 31.823 0.226 0.000 0.992 109 V HN 0.923 nan 8.190 nan 0.000 0.426 110 T N 4.181 118.802 114.554 0.112 0.000 2.842 110 T HA 0.446 4.797 4.350 0.002 0.000 0.308 110 T C -0.333 174.460 174.700 0.154 0.000 1.041 110 T CA -0.459 61.721 62.100 0.133 0.000 0.964 110 T CB 1.240 70.185 68.868 0.128 0.000 0.972 110 T HN 0.260 nan 8.240 nan 0.000 0.460 111 V N 3.167 123.169 119.914 0.147 0.000 2.288 111 V HA 0.643 4.764 4.120 0.002 0.000 0.266 111 V C 0.250 176.419 176.094 0.124 0.000 1.048 111 V CA -0.270 62.104 62.300 0.123 0.000 0.842 111 V CB 0.341 32.231 31.823 0.112 0.000 1.064 111 V HN 0.937 nan 8.190 nan 0.000 0.472 112 S N 2.562 118.337 115.700 0.125 0.000 2.550 112 S HA 0.431 4.903 4.470 0.002 0.000 0.270 112 S C 0.116 174.725 174.600 0.014 0.000 1.145 112 S CA -0.494 57.759 58.200 0.088 0.000 0.852 112 S CB 2.135 65.436 63.200 0.167 0.000 1.119 112 S HN 0.692 nan 8.310 nan 0.000 0.465 113 S N 1.830 117.511 115.700 -0.032 0.000 3.812 113 S HA 0.685 5.156 4.470 0.002 0.000 0.195 113 S C 0.046 174.568 174.600 -0.131 0.000 1.460 113 S CA -0.299 57.864 58.200 -0.061 0.000 1.052 113 S CB -0.239 62.934 63.200 -0.046 0.000 1.385 113 S HN 0.970 nan 8.310 nan 0.000 0.490 114 A N 0.919 123.616 122.820 -0.204 0.000 2.583 114 A HA 0.891 5.212 4.320 0.002 0.000 0.289 114 A C -0.361 177.032 177.584 -0.318 0.000 1.151 114 A CA -0.779 51.048 52.037 -0.351 0.000 0.695 114 A CB 1.373 19.968 19.000 -0.674 0.000 1.290 114 A HN 0.298 nan 8.150 nan 0.000 0.419 115 T N 0.638 115.012 114.554 -0.300 0.000 2.907 115 T HA 0.527 4.878 4.350 0.002 0.000 0.292 115 T C -0.264 174.394 174.700 -0.070 0.000 1.043 115 T CA -0.127 61.894 62.100 -0.133 0.000 1.003 115 T CB 1.340 70.172 68.868 -0.060 0.000 1.084 115 T HN 0.693 nan 8.240 nan 0.000 0.483 116 T N 3.404 118.021 114.554 0.104 0.000 2.656 116 T HA 0.016 4.367 4.350 0.002 0.000 0.263 116 T C 0.267 175.057 174.700 0.149 0.000 1.017 116 T CA 0.729 62.973 62.100 0.240 0.000 1.216 116 T CB -0.284 68.726 68.868 0.237 0.000 0.989 116 T HN 0.483 nan 8.240 nan 0.000 0.507 117 T N 4.363 119.018 114.554 0.169 0.000 3.029 117 T HA 0.505 4.856 4.350 0.002 0.000 0.346 117 T C 0.751 175.476 174.700 0.043 0.000 1.211 117 T CA -0.628 61.518 62.100 0.077 0.000 1.009 117 T CB 0.290 69.184 68.868 0.043 0.000 1.084 117 T HN 0.796 nan 8.240 nan 0.000 0.536 118 A N 6.243 129.051 122.820 -0.021 0.000 2.616 118 A HA 0.228 4.549 4.320 0.002 0.000 0.234 118 A C -1.700 175.816 177.584 -0.114 0.000 1.024 118 A CA -0.545 51.403 52.037 -0.149 0.000 0.758 118 A CB -0.220 18.741 19.000 -0.064 0.000 0.939 118 A HN 0.437 nan 8.150 nan 0.000 0.510 119 P HA 0.285 nan 4.420 nan 0.000 0.274 119 P C -0.567 176.715 177.300 -0.030 0.000 1.256 119 P CA -0.308 62.771 63.100 -0.036 0.000 0.795 119 P CB 0.876 32.491 31.700 -0.143 0.000 1.038 120 S N -0.384 115.331 115.700 0.025 0.000 2.776 120 S HA 0.332 4.803 4.470 0.002 0.000 0.284 120 S C -0.338 174.234 174.600 -0.047 0.000 1.160 120 S CA -0.707 57.475 58.200 -0.029 0.000 1.051 120 S CB 0.969 64.235 63.200 0.109 0.000 1.037 120 S HN 0.449 nan 8.310 nan 0.000 0.485 121 V N 2.150 121.941 119.914 -0.205 0.000 2.407 121 V HA 0.688 4.809 4.120 0.002 0.000 0.278 121 V C -1.598 174.312 176.094 -0.308 0.000 1.037 121 V CA -0.240 61.964 62.300 -0.160 0.000 0.900 121 V CB 0.213 31.939 31.823 -0.160 0.000 0.983 121 V HN 0.771 nan 8.190 nan 0.000 0.459 122 Y N 5.135 125.430 120.300 -0.008 0.000 2.326 122 Y HA 0.574 5.125 4.550 0.001 0.000 0.331 122 Y C -2.264 173.648 175.900 0.019 0.000 0.962 122 Y CA -2.471 55.632 58.100 0.005 0.000 1.167 122 Y CB 2.192 40.655 38.460 0.006 0.000 1.148 122 Y HN 0.558 nan 8.280 nan 0.000 0.463 123 P HA -0.020 nan 4.420 nan 0.000 0.261 123 P C -0.926 176.456 177.300 0.137 0.000 1.173 123 P CA 0.531 63.711 63.100 0.133 0.000 0.760 123 P CB 0.504 32.273 31.700 0.115 0.000 0.783 124 L N 2.888 124.190 121.223 0.132 0.000 2.298 124 L HA 0.743 5.084 4.340 0.002 0.000 0.284 124 L C 0.147 177.062 176.870 0.075 0.000 1.013 124 L CA -0.378 54.518 54.840 0.094 0.000 0.824 124 L CB 1.457 43.567 42.059 0.086 0.000 1.221 124 L HN 0.343 nan 8.230 nan 0.000 0.418 125 A N 4.124 126.978 122.820 0.057 0.000 2.459 125 A HA 0.879 5.200 4.320 0.002 0.000 0.296 125 A C -2.461 175.146 177.584 0.039 0.000 1.039 125 A CA -0.765 51.300 52.037 0.045 0.000 0.698 125 A CB 1.281 20.332 19.000 0.086 0.000 1.261 125 A HN 0.546 nan 8.150 nan 0.000 0.405 126 P HA 0.763 nan 4.420 nan 0.000 0.318 126 P C 0.618 177.954 177.300 0.061 0.000 1.387 126 P CA 1.368 64.485 63.100 0.028 0.000 0.865 126 P CB 0.283 31.983 31.700 0.001 0.000 2.164 127 A N -2.609 120.251 122.820 0.068 0.000 3.447 127 A HA -0.126 4.195 4.320 0.002 0.000 0.239 127 A C 0.877 178.499 177.584 0.064 0.000 1.238 127 A CA 0.380 52.473 52.037 0.094 0.000 1.344 127 A CB -2.511 16.564 19.000 0.126 0.000 1.092 127 A HN 0.455 nan 8.150 nan 0.000 0.899 128 C N 2.555 121.882 119.300 0.046 0.000 2.882 128 C HA 0.236 4.698 4.460 0.002 0.000 0.492 128 C C 0.764 175.773 174.990 0.031 0.000 1.279 128 C CA -0.127 58.912 59.018 0.035 0.000 1.551 128 C CB -2.136 25.620 27.740 0.026 0.000 2.037 128 C HN 0.528 nan 8.230 nan 0.000 0.625 129 D N 2.339 122.762 120.400 0.037 0.000 7.626 129 D HA -0.126 4.515 4.640 0.002 0.000 0.190 129 D C 0.569 176.884 176.300 0.024 0.000 1.312 129 D CA 0.804 54.824 54.000 0.033 0.000 0.932 129 D CB 0.235 41.055 40.800 0.033 0.000 1.624 129 D HN 0.655 nan 8.370 nan 0.000 0.917 130 S N 0.423 116.136 115.700 0.022 0.000 3.517 130 S HA 0.093 4.564 4.470 0.002 0.000 0.284 130 S C 0.684 175.293 174.600 0.015 0.000 1.260 130 S CA -0.895 57.315 58.200 0.016 0.000 0.975 130 S CB -0.150 63.058 63.200 0.014 0.000 1.540 130 S HN 0.280 nan 8.310 nan 0.000 0.506 131 T N 1.849 116.412 114.554 0.015 0.000 2.328 131 T HA 0.070 4.421 4.350 0.002 0.000 0.214 131 T C 0.843 175.550 174.700 0.012 0.000 1.138 131 T CA 0.551 62.659 62.100 0.014 0.000 2.037 131 T CB -1.453 67.422 68.868 0.012 0.000 1.069 131 T HN 1.137 nan 8.240 nan 0.000 0.439 132 T N -1.525 113.037 114.554 0.013 0.000 5.422 132 T HA 0.005 4.356 4.350 0.002 0.000 0.246 132 T C 0.005 174.713 174.700 0.013 0.000 1.048 132 T CA -0.201 61.906 62.100 0.012 0.000 0.387 132 T CB -1.499 67.375 68.868 0.010 0.000 0.448 132 T HN 0.757 nan 8.240 nan 0.000 0.185 133 S N 1.397 117.107 115.700 0.017 0.000 2.455 133 S HA 0.464 4.935 4.470 0.002 0.000 0.278 133 S C 0.962 175.573 174.600 0.020 0.000 1.216 133 S CA 0.244 58.456 58.200 0.020 0.000 1.055 133 S CB 0.335 63.552 63.200 0.028 0.000 0.939 133 S HN 0.442 nan 8.310 nan 0.000 0.494 134 T N 2.829 117.393 114.554 0.017 0.000 3.215 134 T HA 0.056 4.408 4.350 0.002 0.000 0.271 134 T C 1.208 175.918 174.700 0.017 0.000 1.012 134 T CA 0.174 62.282 62.100 0.015 0.000 0.899 134 T CB -0.431 68.443 68.868 0.010 0.000 1.089 134 T HN 0.860 nan 8.240 nan 0.000 0.552 135 T N 0.869 115.438 114.554 0.024 0.000 3.527 135 T HA -0.193 4.158 4.350 0.002 0.000 0.273 135 T C 1.276 175.999 174.700 0.038 0.000 1.123 135 T CA 0.644 62.763 62.100 0.032 0.000 2.712 135 T CB -0.895 68.012 68.868 0.064 0.000 0.899 135 T HN 0.335 nan 8.240 nan 0.000 0.463 136 D N 1.693 122.106 120.400 0.021 0.000 2.190 136 D HA -0.117 4.524 4.640 0.002 0.000 0.200 136 D C 0.921 177.236 176.300 0.024 0.000 0.992 136 D CA 1.670 55.683 54.000 0.022 0.000 0.854 136 D CB -0.020 40.785 40.800 0.009 0.000 0.936 136 D HN 0.729 nan 8.370 nan 0.000 0.462 137 T N -3.089 111.464 114.554 -0.002 0.000 2.742 137 T HA 0.667 5.018 4.350 0.002 0.000 0.282 137 T C -0.621 174.016 174.700 -0.105 0.000 1.025 137 T CA -0.991 61.086 62.100 -0.038 0.000 1.020 137 T CB 1.896 70.720 68.868 -0.074 0.000 1.317 137 T HN -0.191 nan 8.240 nan 0.000 0.538 138 V N 1.000 120.754 119.914 -0.268 0.000 2.841 138 V HA 0.745 4.867 4.120 0.002 0.000 0.310 138 V C -0.621 175.179 176.094 -0.490 0.000 1.090 138 V CA -0.592 61.422 62.300 -0.476 0.000 0.930 138 V CB 2.478 33.624 31.823 -1.129 0.000 1.014 138 V HN 1.282 nan 8.190 nan 0.000 0.425 139 T N 4.118 118.443 114.554 -0.382 0.000 2.916 139 T HA 0.976 5.327 4.350 0.002 0.000 0.292 139 T C -0.690 173.845 174.700 -0.275 0.000 1.064 139 T CA -0.714 61.202 62.100 -0.307 0.000 1.011 139 T CB 2.084 70.857 68.868 -0.159 0.000 1.152 139 T HN 0.982 nan 8.240 nan 0.000 0.510 140 L N -2.599 118.494 121.223 -0.217 0.000 3.204 140 L HA 0.888 5.229 4.340 0.002 0.000 0.300 140 L C -0.297 176.573 176.870 0.001 0.000 0.932 140 L CA -0.890 53.889 54.840 -0.103 0.000 1.041 140 L CB 0.700 42.680 42.059 -0.132 0.000 1.617 140 L HN 1.111 nan 8.230 nan 0.000 0.369 141 G N -1.553 107.370 108.800 0.205 0.000 2.565 141 G HA2 0.568 4.529 3.960 0.002 0.000 0.142 141 G HA3 0.568 4.529 3.960 0.002 0.000 0.142 141 G C -1.832 173.330 174.900 0.437 0.000 1.181 141 G CA 0.154 45.582 45.100 0.546 0.000 1.066 141 G HN 0.935 nan 8.290 nan 0.000 0.530 142 c N -0.602 118.162 118.600 0.273 0.000 2.985 142 c HA 0.646 5.218 4.570 0.002 0.000 0.332 142 c C -0.963 173.181 174.090 0.090 0.000 1.164 142 c CA -0.556 55.835 56.329 0.104 0.000 1.347 142 c CB 1.161 43.625 42.510 -0.077 0.000 1.764 142 c HN 0.717 nan 8.230 nan 0.000 0.489 143 L N 4.292 125.577 121.223 0.102 0.000 2.417 143 L HA 0.479 4.820 4.340 0.002 0.000 0.258 143 L C -0.130 176.816 176.870 0.127 0.000 1.088 143 L CA 0.014 54.922 54.840 0.112 0.000 0.975 143 L CB 0.239 42.372 42.059 0.123 0.000 1.341 143 L HN 0.568 nan 8.230 nan 0.000 0.431 144 V N 4.149 124.107 119.914 0.074 0.000 2.450 144 V HA 0.284 4.405 4.120 0.002 0.000 0.281 144 V C 0.401 176.619 176.094 0.207 0.000 1.019 144 V CA -0.218 62.113 62.300 0.052 0.000 1.062 144 V CB -0.079 31.677 31.823 -0.112 0.000 0.979 144 V HN 0.767 nan 8.190 nan 0.000 0.477 145 K N 3.843 124.387 120.400 0.241 0.000 2.498 145 K HA 0.660 4.982 4.320 0.002 0.000 0.254 145 K C 0.283 177.037 176.600 0.257 0.000 0.933 145 K CA 0.018 56.469 56.287 0.275 0.000 0.806 145 K CB 2.101 34.701 32.500 0.166 0.000 1.301 145 K HN 0.986 nan 8.250 nan 0.000 0.432 146 G N 2.098 111.041 108.800 0.239 0.000 2.168 146 G HA2 -0.202 3.759 3.960 0.002 0.000 0.197 146 G HA3 -0.202 3.759 3.960 0.002 0.000 0.197 146 G C -0.792 174.223 174.900 0.193 0.000 0.997 146 G CA 0.398 45.596 45.100 0.164 0.000 0.658 146 G HN 0.764 nan 8.290 nan 0.000 0.513 147 Y N -1.201 119.156 120.300 0.094 0.000 2.496 147 Y HA 0.827 5.378 4.550 0.001 0.000 0.331 147 Y C 0.675 176.781 175.900 0.343 0.000 1.140 147 Y CA -1.987 56.190 58.100 0.127 0.000 1.166 147 Y CB 1.215 39.727 38.460 0.086 0.000 1.249 147 Y HN 0.387 nan 8.280 nan 0.000 0.479 148 F N 0.240 120.285 119.950 0.160 0.000 2.675 148 F HA 0.566 5.094 4.527 0.002 0.000 0.315 148 F C -2.557 173.465 175.800 0.370 0.000 0.888 148 F CA -0.763 57.237 58.000 0.001 0.000 1.100 148 F CB -0.421 38.484 39.000 -0.159 0.000 0.908 148 F HN 0.398 nan 8.300 nan 0.000 0.657 149 P HA -0.036 nan 4.420 nan 0.000 0.278 149 P C 0.151 177.440 177.300 -0.020 0.000 1.268 149 P CA 0.150 63.242 63.100 -0.013 0.000 0.813 149 P CB 0.278 32.113 31.700 0.224 0.000 1.180 150 E N 0.145 120.307 120.200 -0.064 0.000 2.552 150 E HA -0.111 4.240 4.350 0.002 0.000 0.269 150 E C -1.826 174.761 176.600 -0.022 0.000 1.287 150 E CA -0.445 55.918 56.400 -0.061 0.000 1.120 150 E CB -1.031 28.635 29.700 -0.056 0.000 1.010 150 E HN 0.340 nan 8.360 nan 0.000 0.489 151 P HA -0.065 nan 4.420 nan 0.000 0.270 151 P C -0.687 176.604 177.300 -0.015 0.000 1.227 151 P CA 0.190 63.283 63.100 -0.013 0.000 0.788 151 P CB 0.459 32.138 31.700 -0.034 0.000 0.926 152 V N -3.008 116.888 119.914 -0.029 0.000 3.145 152 V HA 0.896 5.017 4.120 0.002 0.000 0.311 152 V C -0.357 175.689 176.094 -0.080 0.000 1.238 152 V CA -0.673 61.574 62.300 -0.090 0.000 1.066 152 V CB 1.521 33.222 31.823 -0.204 0.000 1.144 152 V HN 0.650 nan 8.190 nan 0.000 0.465 153 T N -0.805 113.697 114.554 -0.087 0.000 2.887 153 T HA 0.837 5.188 4.350 0.002 0.000 0.288 153 T C -1.006 173.634 174.700 -0.100 0.000 1.021 153 T CA -0.335 61.723 62.100 -0.070 0.000 1.000 153 T CB 1.606 70.443 68.868 -0.052 0.000 1.034 153 T HN 1.034 nan 8.240 nan 0.000 0.467 163 S N -1.177 114.568 115.700 0.076 0.000 3.628 163 S HA -0.102 4.369 4.470 0.002 0.000 0.373 163 S C 1.414 176.049 174.600 0.058 0.000 0.968 163 S CA 1.613 59.840 58.200 0.046 0.000 1.215 163 S CB -1.991 61.228 63.200 0.032 0.000 0.912 163 S HN 1.253 nan 8.310 nan 0.000 0.495 164 G N 1.112 109.962 108.800 0.083 0.000 2.812 164 G HA2 -0.096 3.865 3.960 0.002 0.000 0.219 164 G HA3 -0.096 3.865 3.960 0.002 0.000 0.219 164 G C 1.338 176.284 174.900 0.076 0.000 1.275 164 G CA 1.313 46.458 45.100 0.076 0.000 0.769 164 G HN 2.010 nan 8.290 nan 0.000 0.527 165 A N 0.799 123.659 122.820 0.067 0.000 1.935 165 A HA -0.065 4.256 4.320 0.002 0.000 0.224 165 A C 1.514 179.129 177.584 0.051 0.000 1.324 165 A CA 2.075 54.144 52.037 0.054 0.000 0.686 165 A CB -0.669 18.366 19.000 0.058 0.000 0.837 165 A HN 1.221 nan 8.150 nan 0.000 0.481 166 L N 0.012 121.280 121.223 0.075 0.000 2.283 166 L HA 0.238 4.580 4.340 0.002 0.000 0.287 166 L C 0.804 177.701 176.870 0.045 0.000 1.073 166 L CA -0.077 54.786 54.840 0.038 0.000 0.822 166 L CB 1.020 43.096 42.059 0.027 0.000 1.186 166 L HN 0.303 nan 8.230 nan 0.000 0.436 167 T N -1.264 113.293 114.554 0.005 0.000 2.964 167 T HA 0.052 4.403 4.350 0.002 0.000 0.250 167 T C 0.651 175.329 174.700 -0.037 0.000 0.982 167 T CA -0.085 62.021 62.100 0.009 0.000 0.959 167 T CB 0.542 69.420 68.868 0.017 0.000 1.141 167 T HN 0.532 nan 8.240 nan 0.000 0.494 168 S N 1.520 117.183 115.700 -0.061 0.000 2.499 168 S HA 0.665 5.137 4.470 0.002 0.000 0.279 168 S C 0.636 175.140 174.600 -0.161 0.000 1.219 168 S CA -0.277 57.869 58.200 -0.090 0.000 1.062 168 S CB 1.140 64.301 63.200 -0.065 0.000 0.978 168 S HN 0.810 nan 8.310 nan 0.000 0.489 172 H N 0.986 120.055 119.070 -0.002 0.000 2.895 172 H HA 0.357 4.914 4.556 0.002 0.000 0.282 172 H C -0.595 174.708 175.328 -0.042 0.000 1.338 172 H CA -0.558 55.402 56.048 -0.147 0.000 1.595 172 H CB 1.580 31.195 29.762 -0.245 0.000 1.771 172 H HN 0.520 nan 8.280 nan 0.000 0.573 173 T N 4.698 119.313 114.554 0.102 0.000 2.794 173 T HA 0.247 4.598 4.350 0.002 0.000 0.304 173 T C 0.580 175.332 174.700 0.086 0.000 0.973 173 T CA -0.292 61.923 62.100 0.192 0.000 0.972 173 T CB -0.410 68.540 68.868 0.137 0.000 0.952 173 T HN 0.096 nan 8.240 nan 0.000 0.509 174 F N 3.614 123.607 119.950 0.072 0.000 2.390 174 F HA 0.421 4.949 4.527 0.002 0.000 0.307 174 F C -1.726 174.094 175.800 0.034 0.000 1.227 174 F CA -2.680 55.341 58.000 0.035 0.000 1.179 174 F CB -0.571 38.449 39.000 0.033 0.000 1.280 174 F HN 0.278 nan 8.300 nan 0.000 0.548 175 P HA 0.186 nan 4.420 nan 0.000 0.279 175 P C -0.679 176.694 177.300 0.123 0.000 1.239 175 P CA -0.651 62.521 63.100 0.120 0.000 0.789 175 P CB 0.693 32.440 31.700 0.079 0.000 0.933 176 S N 1.407 117.155 115.700 0.079 0.000 2.589 176 S HA 0.225 4.696 4.470 0.002 0.000 0.256 176 S C 0.145 174.801 174.600 0.093 0.000 1.383 176 S CA -0.370 57.879 58.200 0.082 0.000 0.983 176 S CB -0.055 63.107 63.200 -0.063 0.000 0.908 176 S HN 0.302 nan 8.310 nan 0.000 0.572 177 V N 1.278 121.280 119.914 0.146 0.000 2.655 177 V HA 0.297 4.418 4.120 0.002 0.000 0.301 177 V C -0.503 175.748 176.094 0.261 0.000 1.082 177 V CA -0.763 61.640 62.300 0.173 0.000 0.899 177 V CB 1.811 33.715 31.823 0.135 0.000 1.014 177 V HN 0.877 nan 8.190 nan 0.000 0.429 178 L N 5.799 127.172 121.223 0.249 0.000 2.385 178 L HA 0.402 4.743 4.340 0.002 0.000 0.281 178 L C -0.582 176.370 176.870 0.137 0.000 1.106 178 L CA 0.329 55.284 54.840 0.191 0.000 0.856 178 L CB 0.127 42.276 42.059 0.149 0.000 1.186 178 L HN 0.738 nan 8.230 nan 0.000 0.453 179 H N 4.670 123.738 119.070 -0.003 0.000 2.906 179 H HA 0.250 4.807 4.556 0.002 0.000 0.324 179 H C -0.124 175.181 175.328 -0.039 0.000 0.973 179 H CA -0.055 55.988 56.048 -0.009 0.000 1.321 179 H CB 1.314 31.082 29.762 0.009 0.000 1.535 179 H HN 0.878 nan 8.280 nan 0.000 0.518 184 L N 1.698 122.855 121.223 -0.111 0.000 2.362 184 L HA 0.597 4.938 4.340 0.002 0.000 0.275 184 L C -0.344 176.435 176.870 -0.151 0.000 0.998 184 L CA -1.269 53.505 54.840 -0.109 0.000 0.820 184 L CB 1.559 43.617 42.059 -0.002 0.000 1.270 184 L HN -0.001 nan 8.230 nan 0.000 0.415 185 Y N 1.233 121.390 120.300 -0.237 0.000 2.299 185 Y HA 0.394 4.945 4.550 0.002 0.000 0.335 185 Y C 0.666 176.345 175.900 -0.369 0.000 1.287 185 Y CA -0.363 57.436 58.100 -0.502 0.000 1.424 185 Y CB 1.308 39.068 38.460 -1.166 0.000 1.326 185 Y HN 0.447 nan 8.280 nan 0.000 0.567 186 S N 0.797 116.591 115.700 0.156 0.000 2.537 186 S HA 0.700 5.172 4.470 0.002 0.000 0.271 186 S C -2.082 172.749 174.600 0.385 0.000 1.148 186 S CA -0.624 57.796 58.200 0.367 0.000 0.868 186 S CB 1.905 65.203 63.200 0.162 0.000 1.115 186 S HN 0.464 nan 8.310 nan 0.000 0.461 187 L N 2.402 123.826 121.223 0.336 0.000 2.591 187 L HA 0.744 5.086 4.340 0.002 0.000 0.257 187 L C -0.847 176.103 176.870 0.133 0.000 0.935 187 L CA 0.035 55.003 54.840 0.214 0.000 0.873 187 L CB 2.050 44.245 42.059 0.228 0.000 1.397 187 L HN 0.760 nan 8.230 nan 0.000 0.414 188 S N 1.935 117.704 115.700 0.114 0.000 2.638 188 S HA 0.917 5.388 4.470 0.002 0.000 0.302 188 S C -0.889 173.863 174.600 0.253 0.000 1.096 188 S CA -0.394 57.871 58.200 0.109 0.000 0.953 188 S CB 1.897 65.092 63.200 -0.009 0.000 1.107 188 S HN 0.872 nan 8.310 nan 0.000 0.503 189 S N 1.047 116.934 115.700 0.311 0.000 2.733 189 S HA 0.606 5.078 4.470 0.002 0.000 0.294 189 S C -0.635 174.310 174.600 0.575 0.000 1.149 189 S CA -0.526 57.971 58.200 0.495 0.000 1.034 189 S CB 1.310 64.777 63.200 0.445 0.000 1.015 189 S HN 0.872 nan 8.310 nan 0.000 0.486 190 S N 2.813 118.824 115.700 0.517 0.000 2.707 190 S HA 0.924 5.395 4.470 0.002 0.000 0.276 190 S C -0.980 173.567 174.600 -0.089 0.000 1.179 190 S CA -0.367 57.984 58.200 0.252 0.000 0.992 190 S CB 0.884 64.290 63.200 0.344 0.000 1.030 190 S HN 0.778 nan 8.310 nan 0.000 0.554 191 V N 1.568 121.286 119.914 -0.327 0.000 2.950 191 V HA 0.395 4.516 4.120 0.002 0.000 0.295 191 V C -1.241 174.595 176.094 -0.430 0.000 1.297 191 V CA -0.933 61.036 62.300 -0.551 0.000 0.962 191 V CB 1.871 33.086 31.823 -1.012 0.000 1.081 191 V HN 0.931 nan 8.190 nan 0.000 0.432 192 T N 3.170 117.500 114.554 -0.373 0.000 2.815 192 T HA 0.733 5.084 4.350 0.002 0.000 0.289 192 T C -0.320 174.233 174.700 -0.246 0.000 1.000 192 T CA -0.624 61.298 62.100 -0.296 0.000 0.958 192 T CB 1.529 70.265 68.868 -0.220 0.000 0.944 192 T HN 0.909 nan 8.240 nan 0.000 0.442 193 V N 0.533 120.297 119.914 -0.249 0.000 3.113 193 V HA 0.859 4.980 4.120 0.002 0.000 0.316 193 V C -3.092 172.971 176.094 -0.051 0.000 1.125 193 V CA -3.583 58.641 62.300 -0.127 0.000 1.026 193 V CB 1.622 33.404 31.823 -0.068 0.000 1.080 193 V HN 0.437 nan 8.190 nan 0.000 0.444 194 P HA 0.286 nan 4.420 nan 0.000 0.276 194 P C 0.899 178.383 177.300 0.306 0.000 1.235 194 P CA 0.194 63.360 63.100 0.110 0.000 0.772 194 P CB 1.081 32.826 31.700 0.075 0.000 0.871 195 S N 1.010 116.914 115.700 0.341 0.000 2.509 195 S HA -0.246 4.226 4.470 0.002 0.000 0.285 195 S C 0.990 175.824 174.600 0.390 0.000 1.185 195 S CA 1.962 60.516 58.200 0.590 0.000 1.152 195 S CB -1.255 62.103 63.200 0.264 0.000 1.088 195 S HN 0.690 nan 8.310 nan 0.000 0.446 199 W N 2.482 123.769 121.300 -0.021 0.000 2.728 199 W HA 0.485 5.145 4.660 0.001 0.000 0.270 199 W C -2.133 174.387 176.519 0.001 0.000 1.150 199 W CA 0.148 57.486 57.345 -0.013 0.000 1.518 199 W CB -1.613 27.833 29.460 -0.024 0.000 1.069 199 W HN 0.003 nan 8.180 nan 0.000 0.590 203 Q N 3.888 123.690 119.800 0.004 0.000 2.259 203 Q HA 0.341 4.682 4.340 0.002 0.000 0.246 203 Q C -2.485 173.569 176.000 0.089 0.000 0.920 203 Q CA -1.940 53.892 55.803 0.048 0.000 0.895 203 Q CB 1.328 30.103 28.738 0.062 0.000 1.220 203 Q HN -0.021 nan 8.270 nan 0.000 0.439 204 P HA 0.050 nan 4.420 nan 0.000 0.271 204 P C -0.645 176.746 177.300 0.151 0.000 1.226 204 P CA 0.456 63.623 63.100 0.110 0.000 0.765 204 P CB 0.429 32.180 31.700 0.086 0.000 0.835 205 I N 3.623 124.311 120.570 0.195 0.000 2.779 205 I HA 0.105 4.276 4.170 0.002 0.000 0.294 205 I C 0.470 176.801 176.117 0.357 0.000 1.241 205 I CA 0.025 61.468 61.300 0.239 0.000 1.069 205 I CB 0.521 38.639 38.000 0.197 0.000 1.772 205 I HN 0.234 nan 8.210 nan 0.000 0.582 209 N N 3.134 121.605 118.700 -0.381 0.000 2.558 209 N HA 0.445 5.187 4.740 0.002 0.000 0.233 209 N C 0.100 175.470 175.510 -0.233 0.000 1.038 209 N CA -0.067 52.847 53.050 -0.227 0.000 0.934 209 N CB 1.837 40.246 38.487 -0.130 0.000 1.175 209 N HN 0.727 nan 8.380 nan 0.000 0.512 210 V N 0.796 120.581 119.914 -0.215 0.000 2.904 210 V HA 0.776 4.897 4.120 0.002 0.000 0.305 210 V C 0.599 176.623 176.094 -0.117 0.000 1.067 210 V CA -0.625 61.565 62.300 -0.184 0.000 1.044 210 V CB 1.346 33.058 31.823 -0.186 0.000 1.050 210 V HN 0.675 nan 8.190 nan 0.000 0.475 211 A N 1.423 124.185 122.820 -0.097 0.000 2.587 211 A HA 0.757 5.078 4.320 0.002 0.000 0.293 211 A C -0.928 176.660 177.584 0.006 0.000 1.087 211 A CA -0.455 51.556 52.037 -0.042 0.000 0.692 211 A CB 1.735 20.708 19.000 -0.046 0.000 1.291 211 A HN 0.990 nan 8.150 nan 0.000 0.407 212 H N 2.462 121.489 119.070 -0.072 0.000 2.750 212 H HA 0.228 4.786 4.556 0.002 0.000 0.261 212 H C -2.379 172.949 175.328 0.000 0.000 1.387 212 H CA -1.300 54.720 56.048 -0.046 0.000 1.557 212 H CB 1.614 31.357 29.762 -0.032 0.000 1.756 212 H HN 0.357 nan 8.280 nan 0.000 0.580 213 P HA -0.266 nan 4.420 nan 0.000 0.219 213 P C 1.425 178.637 177.300 -0.146 0.000 1.153 213 P CA 2.282 65.302 63.100 -0.133 0.000 0.865 213 P CB 0.113 31.739 31.700 -0.122 0.000 0.788 214 A N -0.864 121.744 122.820 -0.353 0.000 1.842 214 A HA -0.129 4.192 4.320 0.002 0.000 0.217 214 A C 1.444 179.068 177.584 0.066 0.000 1.206 214 A CA 1.757 53.700 52.037 -0.157 0.000 0.630 214 A CB -1.127 17.756 19.000 -0.197 0.000 0.839 214 A HN 0.249 nan 8.150 nan 0.000 0.447 215 S N -0.067 115.803 115.700 0.282 0.000 2.566 215 S HA 0.405 4.876 4.470 0.002 0.000 0.324 215 S C -0.000 174.716 174.600 0.194 0.000 1.081 215 S CA -0.374 57.972 58.200 0.244 0.000 1.105 215 S CB 1.228 64.574 63.200 0.243 0.000 0.981 215 S HN 0.442 nan 8.310 nan 0.000 0.464 216 S N 3.121 118.881 115.700 0.100 0.000 3.649 216 S HA -0.116 4.355 4.470 0.002 0.000 0.266 216 S C 0.537 175.175 174.600 0.062 0.000 0.483 216 S CA 0.515 58.752 58.200 0.062 0.000 1.677 216 S CB -0.648 62.575 63.200 0.039 0.000 1.239 216 S HN 0.689 nan 8.310 nan 0.000 0.425 217 T N 5.351 119.952 114.554 0.077 0.000 3.379 217 T HA 0.121 4.473 4.350 0.002 0.000 0.274 217 T C 0.205 174.907 174.700 0.003 0.000 1.555 217 T CA -0.584 61.543 62.100 0.046 0.000 1.297 217 T CB 0.048 68.968 68.868 0.087 0.000 1.132 217 T HN 0.161 nan 8.240 nan 0.000 0.722 218 K N 2.459 122.856 120.400 -0.005 0.000 2.121 218 K HA 0.243 4.565 4.320 0.002 0.000 0.235 218 K C -0.024 176.555 176.600 -0.036 0.000 1.200 218 K CA -0.145 56.131 56.287 -0.019 0.000 1.115 218 K CB -0.269 32.224 32.500 -0.012 0.000 1.474 218 K HN 0.327 nan 8.250 nan 0.000 0.295 219 V N 0.905 120.786 119.914 -0.055 0.000 2.732 219 V HA 0.501 4.622 4.120 0.002 0.000 0.310 219 V C -1.078 174.962 176.094 -0.089 0.000 1.053 219 V CA -0.611 61.644 62.300 -0.075 0.000 0.957 219 V CB 1.973 33.737 31.823 -0.097 0.000 1.018 219 V HN 0.507 nan 8.190 nan 0.000 0.452 220 D N 2.873 123.221 120.400 -0.086 0.000 2.947 220 D HA 0.557 5.198 4.640 0.002 0.000 0.224 220 D C -1.442 174.809 176.300 -0.082 0.000 1.230 220 D CA -0.362 53.587 54.000 -0.086 0.000 0.871 220 D CB 1.909 42.677 40.800 -0.052 0.000 1.671 220 D HN 0.544 nan 8.370 nan 0.000 0.507 221 K N 2.112 122.459 120.400 -0.089 0.000 2.701 221 K HA 0.270 4.591 4.320 0.002 0.000 0.212 221 K C -0.388 176.207 176.600 -0.008 0.000 1.035 221 K CA -0.569 55.680 56.287 -0.062 0.000 1.048 221 K CB 0.365 32.810 32.500 -0.092 0.000 1.234 221 K HN 0.171 nan 8.250 nan 0.000 0.540 226 E N 6.687 126.953 120.200 0.109 0.000 2.314 226 E HA 0.551 4.902 4.350 0.002 0.000 0.262 226 E C -2.055 174.613 176.600 0.113 0.000 1.093 226 E CA -1.068 55.392 56.400 0.100 0.000 0.908 226 E CB 0.931 30.672 29.700 0.068 0.000 1.091 226 E HN 0.297 nan 8.360 nan 0.000 0.425 227 P HA 0.122 nan 4.420 nan 0.000 0.274 227 P C -0.391 176.959 177.300 0.085 0.000 1.260 227 P CA -0.482 62.685 63.100 0.113 0.000 0.793 227 P CB 0.537 32.289 31.700 0.088 0.000 1.048 228 R N 0.000 120.548 120.500 0.081 0.000 2.786 228 R HA 0.000 4.341 4.340 0.002 0.000 0.208 228 R CA 0.000 56.138 56.100 0.063 0.000 0.921 228 R CB 0.000 30.334 30.300 0.057 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535