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 3csy_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVKPGGSLRL ScAASGFTLI NYRXNWVRQA PGKGLEWVSS DATA SEQUENCE ISSSSYIHYA DSVKGRFTIS RDNAENSLYL QLRAEDTAVY YcVREGPRAF DATA SEQUENCE DIWGQGTXVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 0.000 176.627 176.600 0.046 0.000 1.382 1 E CA 0.000 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 2.743 122.694 119.914 0.061 0.000 2.407 2 V HA 0.382 4.502 4.120 0.000 0.000 0.278 2 V C -0.544 175.605 176.094 0.092 0.000 1.037 2 V CA 0.210 62.575 62.300 0.108 0.000 0.900 2 V CB 0.746 32.630 31.823 0.103 0.000 0.983 2 V HN 0.564 nan 8.190 nan 0.000 0.459 3 Q N 4.941 124.813 119.800 0.120 0.000 2.973 3 Q HA 0.666 5.006 4.340 0.000 0.000 0.313 3 Q C -1.812 174.238 176.000 0.084 0.000 0.860 3 Q CA -0.905 54.952 55.803 0.090 0.000 0.780 3 Q CB 1.371 30.141 28.738 0.053 0.000 1.485 3 Q HN 0.408 nan 8.270 nan 0.000 0.453 4 L N 0.554 121.810 121.223 0.055 0.000 2.441 4 L HA 0.638 4.978 4.340 0.000 0.000 0.270 4 L C -1.000 175.878 176.870 0.012 0.000 0.973 4 L CA -0.729 54.121 54.840 0.016 0.000 0.842 4 L CB 1.488 43.548 42.059 0.003 0.000 1.239 4 L HN 0.523 nan 8.230 nan 0.000 0.406 5 L N 2.880 124.100 121.223 -0.006 0.000 2.312 5 L HA 0.502 4.842 4.340 0.000 0.000 0.281 5 L C -0.043 176.835 176.870 0.014 0.000 1.070 5 L CA -0.434 54.413 54.840 0.011 0.000 0.805 5 L CB 1.364 43.425 42.059 0.004 0.000 1.174 5 L HN 0.639 nan 8.230 nan 0.000 0.434 6 E N 2.038 122.267 120.200 0.048 0.000 2.171 6 E HA 0.433 4.783 4.350 0.000 0.000 0.271 6 E C -0.900 175.740 176.600 0.067 0.000 0.916 6 E CA -0.506 55.943 56.400 0.081 0.000 0.774 6 E CB 2.137 31.923 29.700 0.144 0.000 1.128 6 E HN 0.559 nan 8.360 nan 0.000 0.403 7 S N 0.892 116.631 115.700 0.065 0.000 2.623 7 S HA 0.790 5.260 4.470 0.000 0.000 0.287 7 S C 0.637 175.254 174.600 0.028 0.000 1.123 7 S CA -0.255 57.970 58.200 0.042 0.000 1.016 7 S CB 0.863 64.091 63.200 0.046 0.000 1.233 7 S HN 0.877 nan 8.310 nan 0.000 0.512 8 G N -0.405 108.397 108.800 0.003 0.000 2.601 8 G HA2 0.285 4.245 3.960 0.000 0.000 0.261 8 G HA3 0.285 4.245 3.960 0.000 0.000 0.261 8 G C 0.444 175.309 174.900 -0.057 0.000 1.289 8 G CA -0.163 44.912 45.100 -0.041 0.000 0.920 8 G HN 2.156 nan 8.290 nan 0.000 0.571 9 G N -2.633 106.104 108.800 -0.104 0.000 2.472 9 G HA2 0.514 4.474 3.960 0.000 0.000 0.205 9 G HA3 0.514 4.474 3.960 0.000 0.000 0.205 9 G C 0.945 175.789 174.900 -0.093 0.000 1.270 9 G CA 1.085 46.125 45.100 -0.100 0.000 0.974 9 G HN 3.289 nan 8.290 nan 0.000 0.542 10 G N -1.535 107.219 108.800 -0.076 0.000 2.545 10 G HA2 0.454 4.414 3.960 0.000 0.000 0.216 10 G HA3 0.454 4.414 3.960 0.000 0.000 0.216 10 G C 0.014 174.870 174.900 -0.073 0.000 1.314 10 G CA 0.824 45.879 45.100 -0.075 0.000 0.906 10 G HN 2.495 nan 8.290 nan 0.000 0.563 11 L N -2.158 119.029 121.223 -0.060 0.000 2.283 11 L HA 1.029 5.369 4.340 0.000 0.000 0.259 11 L C -0.210 176.651 176.870 -0.016 0.000 1.027 11 L CA -0.982 53.839 54.840 -0.032 0.000 0.828 11 L CB 2.175 44.225 42.059 -0.014 0.000 1.380 11 L HN 1.952 nan 8.230 nan 0.000 0.425 12 V N 0.117 120.035 119.914 0.008 0.000 3.177 12 V HA 0.391 4.511 4.120 0.000 0.000 0.287 12 V C -1.304 174.804 176.094 0.023 0.000 1.465 12 V CA -0.780 61.521 62.300 0.001 0.000 1.020 12 V CB 2.576 34.378 31.823 -0.034 0.000 1.152 12 V HN 0.928 nan 8.190 nan 0.000 0.448 13 K N 4.400 124.810 120.400 0.017 0.000 2.237 13 K HA 0.408 4.728 4.320 0.000 0.000 0.270 13 K C -2.609 173.999 176.600 0.014 0.000 1.015 13 K CA -1.419 54.880 56.287 0.020 0.000 0.949 13 K CB 0.553 33.060 32.500 0.011 0.000 0.976 13 K HN 0.479 nan 8.250 nan 0.000 0.472 14 P HA -0.009 nan 4.420 nan 0.000 0.268 14 P C 0.653 177.960 177.300 0.012 0.000 1.204 14 P CA 0.628 63.740 63.100 0.020 0.000 0.768 14 P CB 0.641 32.355 31.700 0.023 0.000 0.842 15 G N 1.562 110.370 108.800 0.012 0.000 2.254 15 G HA2 -0.151 3.809 3.960 0.000 0.000 0.225 15 G HA3 -0.151 3.809 3.960 0.000 0.000 0.225 15 G C 0.624 175.521 174.900 -0.004 0.000 1.003 15 G CA -0.155 44.948 45.100 0.006 0.000 0.622 15 G HN 0.882 nan 8.290 nan 0.000 0.507 16 G N -0.041 108.753 108.800 -0.010 0.000 2.599 16 G HA2 0.567 4.527 3.960 0.000 0.000 0.264 16 G HA3 0.567 4.527 3.960 0.000 0.000 0.264 16 G C -0.017 174.856 174.900 -0.044 0.000 1.200 16 G CA 0.857 45.942 45.100 -0.026 0.000 0.896 16 G HN 0.890 nan 8.290 nan 0.000 0.536 17 S N -1.114 114.548 115.700 -0.063 0.000 2.568 17 S HA 0.745 5.215 4.470 0.000 0.000 0.302 17 S C -0.614 173.912 174.600 -0.125 0.000 1.082 17 S CA -0.436 57.705 58.200 -0.098 0.000 1.009 17 S CB 1.623 64.772 63.200 -0.086 0.000 1.069 17 S HN 0.477 nan 8.310 nan 0.000 0.500 18 L N 1.257 122.369 121.223 -0.185 0.000 2.469 18 L HA 0.625 4.965 4.340 0.000 0.000 0.256 18 L C -0.946 175.774 176.870 -0.250 0.000 1.006 18 L CA -0.630 54.088 54.840 -0.203 0.000 0.832 18 L CB 2.246 44.164 42.059 -0.235 0.000 1.421 18 L HN 0.512 nan 8.230 nan 0.000 0.410 19 R N 2.582 122.955 120.500 -0.211 0.000 2.483 19 R HA 0.572 4.912 4.340 0.000 0.000 0.303 19 R C -1.502 174.680 176.300 -0.196 0.000 0.987 19 R CA -0.546 55.429 56.100 -0.209 0.000 0.881 19 R CB 1.268 31.495 30.300 -0.122 0.000 1.177 19 R HN 0.564 nan 8.270 nan 0.000 0.451 20 L N 2.133 123.166 121.223 -0.316 0.000 2.479 20 L HA 0.529 4.869 4.340 0.000 0.000 0.249 20 L C 0.245 177.104 176.870 -0.018 0.000 1.178 20 L CA -0.307 54.366 54.840 -0.278 0.000 0.811 20 L CB 1.391 43.043 42.059 -0.679 0.000 1.187 20 L HN 0.853 nan 8.230 nan 0.000 0.480 21 S N -0.751 115.035 115.700 0.143 0.000 2.627 21 S HA 0.613 5.083 4.470 0.000 0.000 0.268 21 S C -1.150 173.537 174.600 0.146 0.000 1.130 21 S CA -0.893 57.412 58.200 0.175 0.000 0.819 21 S CB 1.470 64.777 63.200 0.178 0.000 1.100 21 S HN 1.121 nan 8.310 nan 0.000 0.465 22 c N 0.622 119.179 118.600 -0.072 0.000 3.234 22 c HA 0.829 5.399 4.570 0.000 0.000 0.439 22 c C -0.216 173.758 174.090 -0.194 0.000 0.946 22 c CA 0.203 56.482 56.329 -0.083 0.000 1.193 22 c CB 0.080 42.559 42.510 -0.053 0.000 1.579 22 c HN 2.010 nan 8.230 nan 0.000 0.614 23 A N 3.105 125.836 122.820 -0.148 0.000 2.269 23 A HA 1.036 5.356 4.320 0.000 0.000 0.327 23 A C 0.124 177.610 177.584 -0.163 0.000 1.112 23 A CA -0.016 51.920 52.037 -0.168 0.000 0.865 23 A CB 1.336 20.262 19.000 -0.125 0.000 1.227 23 A HN 2.691 nan 8.150 nan 0.000 0.498 24 A N 0.296 122.970 122.820 -0.243 0.000 2.374 24 A HA 0.699 5.019 4.320 0.000 0.000 0.305 24 A C -0.269 177.105 177.584 -0.351 0.000 1.053 24 A CA -0.380 51.466 52.037 -0.319 0.000 0.726 24 A CB 1.158 19.784 19.000 -0.622 0.000 1.229 24 A HN 0.931 nan 8.150 nan 0.000 0.431 25 S N 0.145 115.721 115.700 -0.207 0.000 2.565 25 S HA 0.701 5.171 4.470 0.000 0.000 0.290 25 S C 1.088 175.626 174.600 -0.104 0.000 1.150 25 S CA 0.310 58.420 58.200 -0.150 0.000 1.058 25 S CB 1.501 64.662 63.200 -0.065 0.000 1.032 25 S HN 2.339 nan 8.310 nan 0.000 0.510 26 G N 0.873 109.631 108.800 -0.070 0.000 2.195 26 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 26 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 26 G C -0.172 174.814 174.900 0.144 0.000 0.984 26 G CA 0.474 45.599 45.100 0.041 0.000 0.633 26 G HN 1.173 nan 8.290 nan 0.000 0.525 27 F N -0.516 119.420 119.950 -0.023 0.000 2.654 27 F HA 0.744 5.271 4.527 0.000 0.000 0.308 27 F C -0.358 175.464 175.800 0.037 0.000 1.108 27 F CA -0.867 57.139 58.000 0.010 0.000 0.957 27 F CB 0.844 39.793 39.000 -0.085 0.000 1.309 27 F HN 0.047 nan 8.300 nan 0.000 0.446 28 T N 4.269 118.968 114.554 0.242 0.000 2.729 28 T HA 0.269 4.619 4.350 0.000 0.000 0.296 28 T C 1.457 176.324 174.700 0.278 0.000 0.928 28 T CA -0.499 61.669 62.100 0.114 0.000 1.045 28 T CB 1.176 70.116 68.868 0.119 0.000 0.902 28 T HN 0.773 nan 8.240 nan 0.000 0.500 29 L N 2.942 124.207 121.223 0.070 0.000 2.137 29 L HA -0.156 4.184 4.340 0.000 0.000 0.213 29 L C 2.228 179.243 176.870 0.241 0.000 1.085 29 L CA 1.495 56.454 54.840 0.198 0.000 0.760 29 L CB -0.390 41.691 42.059 0.036 0.000 0.893 29 L HN 0.756 nan 8.230 nan 0.000 0.434 30 I N -0.354 120.309 120.570 0.154 0.000 2.423 30 I HA -0.310 3.860 4.170 0.000 0.000 0.254 30 I C 1.892 178.064 176.117 0.092 0.000 1.151 30 I CA 1.106 62.468 61.300 0.103 0.000 1.421 30 I CB -0.519 37.519 38.000 0.062 0.000 1.079 30 I HN 0.366 nan 8.210 nan 0.000 0.431 31 N N -0.080 118.690 118.700 0.115 0.000 2.216 31 N HA -0.051 4.689 4.740 0.000 0.000 0.183 31 N C 0.065 175.440 175.510 -0.225 0.000 1.017 31 N CA 0.987 53.949 53.050 -0.146 0.000 0.861 31 N CB -0.167 38.071 38.487 -0.416 0.000 0.986 31 N HN 0.353 nan 8.380 nan 0.000 0.428 32 Y N 0.169 120.500 120.300 0.052 0.000 2.420 32 Y HA 0.398 4.948 4.550 0.000 0.000 0.334 32 Y C 0.993 176.899 175.900 0.009 0.000 1.094 32 Y CA -1.251 56.851 58.100 0.005 0.000 1.126 32 Y CB 1.311 39.736 38.460 -0.057 0.000 1.217 32 Y HN -0.242 nan 8.280 nan 0.000 0.462 36 W N 1.092 122.273 121.300 -0.199 0.000 2.573 36 W HA 0.673 5.333 4.660 0.000 0.000 0.326 36 W C -0.238 176.164 176.519 -0.194 0.000 1.049 36 W CA -0.569 56.687 57.345 -0.150 0.000 1.220 36 W CB 1.546 30.985 29.460 -0.035 0.000 1.373 36 W HN 0.052 nan 8.180 nan 0.000 0.507 37 V N 4.828 124.841 119.914 0.166 0.000 2.567 37 V HA 0.416 4.536 4.120 0.000 0.000 0.298 37 V C 0.113 176.354 176.094 0.246 0.000 1.047 37 V CA -1.255 61.151 62.300 0.177 0.000 0.880 37 V CB 1.041 32.975 31.823 0.185 0.000 1.009 37 V HN 0.602 nan 8.190 nan 0.000 0.429 38 R N 4.054 124.556 120.500 0.003 0.000 2.549 38 R HA 0.680 5.020 4.340 0.000 0.000 0.259 38 R C -0.823 175.453 176.300 -0.040 0.000 1.095 38 R CA -0.625 55.278 56.100 -0.328 0.000 1.148 38 R CB 1.778 31.524 30.300 -0.924 0.000 1.181 38 R HN 0.724 nan 8.270 nan 0.000 0.571 39 Q N 0.710 120.448 119.800 -0.103 0.000 2.371 39 Q HA 0.350 4.690 4.340 0.000 0.000 0.244 39 Q C -1.673 174.322 176.000 -0.008 0.000 0.882 39 Q CA -0.443 55.388 55.803 0.045 0.000 0.866 39 Q CB 2.040 30.908 28.738 0.217 0.000 1.399 39 Q HN 0.846 nan 8.270 nan 0.000 0.432 40 A N 4.821 127.646 122.820 0.008 0.000 2.462 40 A HA 0.472 4.792 4.320 0.000 0.000 0.243 40 A C -2.267 175.339 177.584 0.037 0.000 1.076 40 A CA -0.928 51.121 52.037 0.021 0.000 0.773 40 A CB -0.182 18.839 19.000 0.035 0.000 1.010 40 A HN 0.528 nan 8.150 nan 0.000 0.493 41 P HA 0.129 nan 4.420 nan 0.000 0.258 41 P C 0.845 178.172 177.300 0.045 0.000 1.172 41 P CA 2.112 65.236 63.100 0.040 0.000 0.762 41 P CB 0.133 31.863 31.700 0.051 0.000 0.764 42 G N 2.153 110.977 108.800 0.040 0.000 2.338 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.296 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.296 42 G C -0.132 174.791 174.900 0.039 0.000 1.040 42 G CA 0.133 45.255 45.100 0.038 0.000 1.004 42 G HN 0.572 nan 8.290 nan 0.000 0.509 43 K N -1.355 119.071 120.400 0.043 0.000 2.533 43 K HA 0.626 4.946 4.320 0.000 0.000 0.284 43 K C 0.734 177.365 176.600 0.052 0.000 1.025 43 K CA -0.620 55.693 56.287 0.045 0.000 0.900 43 K CB 1.082 33.610 32.500 0.046 0.000 1.519 43 K HN 0.453 nan 8.250 nan 0.000 0.432 44 G N 0.662 109.494 108.800 0.054 0.000 2.614 44 G HA2 0.339 4.299 3.960 0.000 0.000 0.239 44 G HA3 0.339 4.299 3.960 0.000 0.000 0.239 44 G C -0.515 174.443 174.900 0.096 0.000 1.240 44 G CA -0.332 44.809 45.100 0.068 0.000 0.842 44 G HN 0.269 nan 8.290 nan 0.000 0.584 45 L N -0.361 120.941 121.223 0.131 0.000 2.264 45 L HA 0.583 4.923 4.340 0.000 0.000 0.289 45 L C 0.232 177.238 176.870 0.226 0.000 1.044 45 L CA -1.068 53.890 54.840 0.197 0.000 0.807 45 L CB 1.263 43.491 42.059 0.281 0.000 1.192 45 L HN 0.642 nan 8.230 nan 0.000 0.425 46 E N 2.333 122.650 120.200 0.194 0.000 2.231 46 E HA 0.237 4.587 4.350 0.000 0.000 0.277 46 E C -1.276 175.497 176.600 0.288 0.000 0.999 46 E CA -0.843 55.688 56.400 0.219 0.000 0.827 46 E CB 0.977 30.760 29.700 0.139 0.000 1.101 46 E HN 0.679 nan 8.360 nan 0.000 0.393 47 W N 5.043 126.452 121.300 0.180 0.000 2.238 47 W HA 0.233 4.893 4.660 0.000 0.000 0.321 47 W C -0.451 176.168 176.519 0.166 0.000 1.293 47 W CA -0.234 57.232 57.345 0.202 0.000 1.204 47 W CB 0.968 30.566 29.460 0.229 0.000 1.167 47 W HN 0.367 nan 8.180 nan 0.000 0.553 48 V N 3.674 123.126 119.914 -0.770 0.000 2.911 48 V HA 0.185 4.305 4.120 0.000 0.000 0.237 48 V C 0.314 175.767 176.094 -1.069 0.000 1.156 48 V CA 1.029 62.954 62.300 -0.624 0.000 1.180 48 V CB 0.352 32.130 31.823 -0.075 0.000 0.932 48 V HN 0.599 nan 8.190 nan 0.000 0.483 49 S N -0.854 114.109 115.700 -1.228 0.000 2.595 49 S HA 0.639 5.109 4.470 0.000 0.000 0.270 49 S C -1.436 173.104 174.600 -0.099 0.000 1.145 49 S CA 0.200 57.985 58.200 -0.691 0.000 0.825 49 S CB 1.957 64.988 63.200 -0.282 0.000 1.107 49 S HN 0.608 nan 8.310 nan 0.000 0.461 50 S N 1.714 117.500 115.700 0.144 0.000 2.565 50 S HA 0.862 5.332 4.470 0.000 0.000 0.269 50 S C -0.873 173.772 174.600 0.075 0.000 1.153 50 S CA -0.630 57.710 58.200 0.233 0.000 0.835 50 S CB 1.349 64.843 63.200 0.491 0.000 1.122 50 S HN 1.131 nan 8.310 nan 0.000 0.462 51 I N -0.337 120.266 120.570 0.056 0.000 3.486 51 I HA 0.506 4.676 4.170 0.000 0.000 0.316 51 I C 0.730 176.878 176.117 0.052 0.000 1.230 51 I CA -0.484 60.836 61.300 0.032 0.000 0.948 51 I CB 1.420 39.449 38.000 0.047 0.000 1.340 51 I HN 0.871 nan 8.210 nan 0.000 0.474 52 S N -0.078 115.674 115.700 0.085 0.000 2.387 52 S HA -0.094 4.376 4.470 0.000 0.000 0.221 52 S C 1.709 176.355 174.600 0.077 0.000 1.041 52 S CA 0.912 59.161 58.200 0.081 0.000 0.959 52 S CB -0.785 62.459 63.200 0.073 0.000 0.843 52 S HN 0.763 nan 8.310 nan 0.000 0.488 53 S N 1.443 117.194 115.700 0.086 0.000 2.537 53 S HA 0.032 4.502 4.470 0.000 0.000 0.240 53 S C 1.029 175.659 174.600 0.049 0.000 0.981 53 S CA 0.746 58.988 58.200 0.070 0.000 0.948 53 S CB -0.810 62.443 63.200 0.090 0.000 0.759 53 S HN 0.527 nan 8.310 nan 0.000 0.531 54 S N -0.269 115.466 115.700 0.059 0.000 3.127 54 S HA -0.208 4.262 4.470 0.000 0.000 0.281 54 S C 1.292 175.883 174.600 -0.015 0.000 1.293 54 S CA 0.877 59.100 58.200 0.039 0.000 1.156 54 S CB -2.191 61.033 63.200 0.041 0.000 1.389 54 S HN 0.677 nan 8.310 nan 0.000 0.672 55 S N -0.859 114.806 115.700 -0.058 0.000 2.406 55 S HA 0.076 4.546 4.470 0.000 0.000 0.228 55 S C 0.276 174.590 174.600 -0.477 0.000 1.020 55 S CA 0.842 58.858 58.200 -0.307 0.000 0.965 55 S CB -0.005 62.925 63.200 -0.450 0.000 0.798 55 S HN 0.656 nan 8.310 nan 0.000 0.488 56 Y N 0.574 120.855 120.300 -0.032 0.000 2.376 56 Y HA 0.576 5.126 4.550 0.000 0.000 0.326 56 Y C -0.261 175.527 175.900 -0.185 0.000 0.970 56 Y CA -0.630 57.413 58.100 -0.096 0.000 1.248 56 Y CB 0.550 38.944 38.460 -0.110 0.000 1.117 56 Y HN -0.005 nan 8.280 nan 0.000 0.476 57 I N 3.758 124.296 120.570 -0.054 0.000 2.603 57 I HA 0.430 4.600 4.170 0.000 0.000 0.300 57 I C -0.810 175.280 176.117 -0.045 0.000 1.017 57 I CA -0.923 60.331 61.300 -0.076 0.000 1.098 57 I CB 1.802 39.823 38.000 0.035 0.000 1.279 57 I HN 0.530 nan 8.210 nan 0.000 0.437 58 H N 4.483 123.612 119.070 0.098 0.000 2.679 58 H HA 0.485 5.041 4.556 0.000 0.000 0.360 58 H C -1.555 173.826 175.328 0.090 0.000 1.105 58 H CA -0.720 55.474 56.048 0.243 0.000 1.196 58 H CB 1.692 31.696 29.762 0.403 0.000 1.636 58 H HN 0.322 nan 8.280 nan 0.000 0.531 59 Y N 0.020 120.561 120.300 0.402 0.000 2.446 59 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 59 Y C 0.592 176.589 175.900 0.161 0.000 0.984 59 Y CA -0.977 57.200 58.100 0.127 0.000 1.058 59 Y CB 1.550 40.043 38.460 0.055 0.000 1.220 59 Y HN 0.750 nan 8.280 nan 0.000 0.455 60 A N 1.464 124.296 122.820 0.020 0.000 2.507 60 A HA -0.021 4.299 4.320 0.000 0.000 0.235 60 A C 1.230 178.904 177.584 0.150 0.000 1.070 60 A CA 0.123 52.278 52.037 0.197 0.000 0.768 60 A CB 0.124 19.122 19.000 -0.003 0.000 1.011 60 A HN 0.926 nan 8.150 nan 0.000 0.502 61 D N 0.758 121.253 120.400 0.159 0.000 2.123 61 D HA -0.146 4.494 4.640 0.000 0.000 0.196 61 D C 2.220 178.531 176.300 0.018 0.000 0.992 61 D CA 2.169 56.222 54.000 0.089 0.000 0.833 61 D CB -0.065 40.784 40.800 0.082 0.000 0.954 61 D HN 0.639 nan 8.370 nan 0.000 0.455 62 S N -1.151 114.545 115.700 -0.007 0.000 2.522 62 S HA -0.010 4.460 4.470 0.000 0.000 0.227 62 S C 1.898 176.399 174.600 -0.166 0.000 0.986 62 S CA 0.220 58.384 58.200 -0.059 0.000 0.929 62 S CB 0.415 63.593 63.200 -0.036 0.000 0.769 62 S HN 0.087 nan 8.310 nan 0.000 0.529 63 V N 0.603 120.379 119.914 -0.230 0.000 3.523 63 V HA 0.232 4.353 4.120 0.000 0.000 0.255 63 V C 0.978 176.868 176.094 -0.340 0.000 1.226 63 V CA -0.074 61.928 62.300 -0.496 0.000 1.092 63 V CB -0.109 31.288 31.823 -0.709 0.000 0.817 63 V HN 0.370 nan 8.190 nan 0.000 0.458 64 K N 0.687 120.983 120.400 -0.173 0.000 2.543 64 K HA 0.103 4.423 4.320 0.000 0.000 0.279 64 K C 1.259 177.733 176.600 -0.209 0.000 1.001 64 K CA 1.179 57.345 56.287 -0.202 0.000 1.088 64 K CB 0.046 32.509 32.500 -0.062 0.000 0.863 64 K HN 0.475 nan 8.250 nan 0.000 0.488 65 G N 3.520 112.158 108.800 -0.270 0.000 2.217 65 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 65 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 65 G C 0.868 175.706 174.900 -0.102 0.000 0.990 65 G CA 0.478 45.482 45.100 -0.159 0.000 0.627 65 G HN 0.715 nan 8.290 nan 0.000 0.522 66 R N -1.383 119.066 120.500 -0.086 0.000 2.215 66 R HA 0.386 4.726 4.340 0.000 0.000 0.190 66 R C 0.520 177.000 176.300 0.300 0.000 0.968 66 R CA 0.203 56.353 56.100 0.084 0.000 1.122 66 R CB 0.185 30.541 30.300 0.093 0.000 1.151 66 R HN 0.231 nan 8.270 nan 0.000 0.582 67 F N 1.652 121.544 119.950 -0.097 0.000 2.378 67 F HA 0.318 4.845 4.527 0.000 0.000 0.325 67 F C 0.588 176.405 175.800 0.029 0.000 1.097 67 F CA -1.104 56.880 58.000 -0.026 0.000 1.079 67 F CB 1.198 40.235 39.000 0.061 0.000 1.240 67 F HN -0.096 nan 8.300 nan 0.000 0.519 68 T N 0.382 115.110 114.554 0.289 0.000 3.066 68 T HA 0.464 4.814 4.350 0.000 0.000 0.318 68 T C -0.725 174.130 174.700 0.258 0.000 0.979 68 T CA -0.492 61.794 62.100 0.309 0.000 1.025 68 T CB 0.784 69.730 68.868 0.129 0.000 1.002 68 T HN 0.593 nan 8.240 nan 0.000 0.453 69 I N 3.849 124.615 120.570 0.326 0.000 2.371 69 I HA 0.565 4.735 4.170 0.000 0.000 0.290 69 I C -0.124 176.113 176.117 0.201 0.000 1.028 69 I CA 0.066 61.492 61.300 0.211 0.000 1.345 69 I CB 0.603 38.679 38.000 0.128 0.000 1.407 69 I HN 0.940 nan 8.210 nan 0.000 0.501 70 S N 7.437 123.278 115.700 0.235 0.000 2.632 70 S HA 0.763 5.233 4.470 0.000 0.000 0.289 70 S C -0.710 174.062 174.600 0.287 0.000 1.115 70 S CA -1.022 57.306 58.200 0.213 0.000 0.889 70 S CB 2.199 65.492 63.200 0.156 0.000 1.116 70 S HN 0.861 nan 8.310 nan 0.000 0.486 71 R N -0.124 120.513 120.500 0.229 0.000 2.799 71 R HA 0.691 5.031 4.340 0.000 0.000 0.270 71 R C -2.268 174.156 176.300 0.207 0.000 1.010 71 R CA -0.640 55.592 56.100 0.220 0.000 0.916 71 R CB 1.646 32.019 30.300 0.122 0.000 1.228 71 R HN 0.604 nan 8.270 nan 0.000 0.469 72 D N 0.572 121.088 120.400 0.192 0.000 2.364 72 D HA 0.235 4.875 4.640 0.000 0.000 0.251 72 D C -0.109 176.241 176.300 0.082 0.000 1.282 72 D CA -0.477 53.613 54.000 0.149 0.000 0.927 72 D CB 0.877 41.808 40.800 0.219 0.000 1.267 72 D HN 0.567 nan 8.370 nan 0.000 0.531 73 N N 1.467 120.203 118.700 0.060 0.000 2.258 73 N HA -0.200 4.540 4.740 0.000 0.000 0.187 73 N C 1.479 177.002 175.510 0.023 0.000 1.012 73 N CA 1.176 54.248 53.050 0.038 0.000 0.870 73 N CB 0.290 38.803 38.487 0.043 0.000 0.977 73 N HN 0.480 nan 8.380 nan 0.000 0.434 74 A N 1.163 124.002 122.820 0.031 0.000 1.854 74 A HA -0.090 4.230 4.320 0.000 0.000 0.214 74 A C 2.046 179.639 177.584 0.016 0.000 1.192 74 A CA 1.166 53.216 52.037 0.021 0.000 0.611 74 A CB -0.401 18.614 19.000 0.025 0.000 0.832 74 A HN 0.122 nan 8.150 nan 0.000 0.442 75 E N -0.626 119.595 120.200 0.036 0.000 2.511 75 E HA -0.005 4.345 4.350 0.000 0.000 0.196 75 E C 0.160 176.756 176.600 -0.007 0.000 1.066 75 E CA 0.238 56.659 56.400 0.035 0.000 0.871 75 E CB -0.516 29.244 29.700 0.099 0.000 0.863 75 E HN 0.562 nan 8.360 nan 0.000 0.520 76 N N -0.120 118.564 118.700 -0.026 0.000 2.705 76 N HA -0.223 4.517 4.740 0.000 0.000 0.255 76 N C -1.697 173.732 175.510 -0.136 0.000 1.008 76 N CA 0.948 53.943 53.050 -0.092 0.000 0.742 76 N CB -0.941 37.463 38.487 -0.137 0.000 0.906 76 N HN 0.077 nan 8.380 nan 0.000 0.541 77 S N -0.579 115.057 115.700 -0.107 0.000 2.570 77 S HA 0.773 5.243 4.470 0.000 0.000 0.270 77 S C -1.792 172.628 174.600 -0.300 0.000 1.149 77 S CA -0.826 57.234 58.200 -0.233 0.000 0.837 77 S CB 1.039 64.087 63.200 -0.253 0.000 1.124 77 S HN 0.439 nan 8.310 nan 0.000 0.465 78 L N 2.855 123.802 121.223 -0.460 0.000 2.354 78 L HA 0.849 5.189 4.340 0.000 0.000 0.269 78 L C -2.083 174.571 176.870 -0.360 0.000 1.005 78 L CA -0.244 54.431 54.840 -0.275 0.000 0.819 78 L CB 1.467 43.411 42.059 -0.192 0.000 1.311 78 L HN 0.768 nan 8.230 nan 0.000 0.423 79 Y N 3.988 124.473 120.300 0.308 0.000 2.581 79 Y HA 0.739 5.289 4.550 0.000 0.000 0.345 79 Y C -1.116 174.918 175.900 0.223 0.000 1.036 79 Y CA -0.935 57.322 58.100 0.262 0.000 1.042 79 Y CB 2.095 40.614 38.460 0.098 0.000 1.289 79 Y HN 0.571 nan 8.280 nan 0.000 0.471 80 L N 2.806 124.027 121.223 -0.003 0.000 2.518 80 L HA 0.480 4.820 4.340 0.000 0.000 0.262 80 L C -1.116 175.519 176.870 -0.391 0.000 0.982 80 L CA -0.568 54.045 54.840 -0.378 0.000 0.873 80 L CB 1.409 42.691 42.059 -1.294 0.000 1.198 80 L HN 0.710 nan 8.230 nan 0.000 0.427 81 Q N 4.305 123.974 119.800 -0.219 0.000 2.259 81 Q HA 0.811 5.151 4.340 0.000 0.000 0.249 81 Q C -1.755 174.047 176.000 -0.331 0.000 0.914 81 Q CA 0.024 55.685 55.803 -0.236 0.000 0.904 81 Q CB 1.246 29.915 28.738 -0.116 0.000 1.213 81 Q HN 0.759 nan 8.270 nan 0.000 0.428 82 L N 3.955 125.209 121.223 0.052 0.000 2.795 82 L HA 0.378 4.718 4.340 0.000 0.000 0.260 82 L C -0.796 176.121 176.870 0.077 0.000 0.935 82 L CA -0.790 54.098 54.840 0.080 0.000 0.985 82 L CB 1.439 43.502 42.059 0.006 0.000 1.433 82 L HN 0.711 nan 8.230 nan 0.000 0.447 83 R N 1.285 121.847 120.500 0.103 0.000 2.580 83 R HA 0.479 4.819 4.340 0.000 0.000 0.267 83 R C 1.005 177.352 176.300 0.079 0.000 1.125 83 R CA 0.170 56.315 56.100 0.074 0.000 1.188 83 R CB 0.524 30.863 30.300 0.065 0.000 1.155 83 R HN 0.735 nan 8.270 nan 0.000 0.586 84 A N 1.223 124.081 122.820 0.064 0.000 1.898 84 A HA -0.153 4.167 4.320 0.000 0.000 0.216 84 A C 1.426 179.059 177.584 0.082 0.000 1.181 84 A CA 1.469 53.547 52.037 0.068 0.000 0.620 84 A CB -0.409 18.622 19.000 0.052 0.000 0.819 84 A HN 0.755 nan 8.150 nan 0.000 0.442 85 E N 0.111 120.356 120.200 0.076 0.000 2.485 85 E HA -0.091 4.259 4.350 0.000 0.000 0.194 85 E C -0.230 176.435 176.600 0.108 0.000 1.098 85 E CA 0.631 57.078 56.400 0.078 0.000 0.878 85 E CB -0.288 29.447 29.700 0.058 0.000 0.939 85 E HN 0.488 nan 8.360 nan 0.000 0.503 86 D N 1.362 121.851 120.400 0.148 0.000 2.333 86 D HA -0.019 4.621 4.640 0.000 0.000 0.208 86 D C -0.008 176.446 176.300 0.257 0.000 0.984 86 D CA 0.438 54.586 54.000 0.246 0.000 0.873 86 D CB -0.007 40.966 40.800 0.288 0.000 0.935 86 D HN 0.072 nan 8.370 nan 0.000 0.521 87 T N 1.766 116.422 114.554 0.170 0.000 2.666 87 T HA 0.340 4.690 4.350 0.000 0.000 0.265 87 T C 0.248 175.028 174.700 0.133 0.000 1.009 87 T CA 0.191 62.382 62.100 0.152 0.000 1.238 87 T CB 0.123 69.064 68.868 0.121 0.000 0.969 87 T HN 0.147 nan 8.240 nan 0.000 0.515 88 A N 3.184 126.103 122.820 0.165 0.000 2.540 88 A HA 0.631 4.951 4.320 0.000 0.000 0.291 88 A C -1.012 176.593 177.584 0.035 0.000 1.083 88 A CA -0.851 51.200 52.037 0.023 0.000 0.650 88 A CB 1.010 19.917 19.000 -0.156 0.000 1.292 88 A HN 0.500 nan 8.150 nan 0.000 0.435 89 V N 1.457 121.308 119.914 -0.105 0.000 2.368 89 V HA 0.332 4.452 4.120 0.000 0.000 0.266 89 V C -1.176 174.735 176.094 -0.304 0.000 1.045 89 V CA -0.019 62.181 62.300 -0.167 0.000 0.899 89 V CB 0.083 31.734 31.823 -0.287 0.000 1.006 89 V HN 0.612 nan 8.190 nan 0.000 0.470 90 Y N 4.849 125.045 120.300 -0.173 0.000 2.383 90 Y HA 0.435 4.985 4.550 0.000 0.000 0.344 90 Y C -0.078 175.866 175.900 0.072 0.000 0.986 90 Y CA -0.574 57.524 58.100 -0.003 0.000 1.175 90 Y CB 0.466 38.929 38.460 0.005 0.000 1.152 90 Y HN 0.526 nan 8.280 nan 0.000 0.511 91 Y N 2.331 122.868 120.300 0.394 0.000 2.341 91 Y HA 0.298 4.848 4.550 0.000 0.000 0.340 91 Y C 0.480 176.435 175.900 0.092 0.000 0.997 91 Y CA -1.463 56.820 58.100 0.305 0.000 1.149 91 Y CB 0.740 39.456 38.460 0.427 0.000 1.171 91 Y HN 0.690 nan 8.280 nan 0.000 0.494 92 c N 4.396 122.961 118.600 -0.060 0.000 2.482 92 c HA 0.819 5.389 4.570 0.000 0.000 0.378 92 c C -0.288 173.475 174.090 -0.545 0.000 1.284 92 c CA -0.632 55.192 56.329 -0.841 0.000 1.826 92 c CB -1.143 40.569 42.510 -1.331 0.000 2.473 92 c HN 0.613 nan 8.230 nan 0.000 0.562 93 V N 6.237 125.727 119.914 -0.707 0.000 2.656 93 V HA 0.559 4.679 4.120 0.000 0.000 0.307 93 V C 0.063 175.763 176.094 -0.656 0.000 1.051 93 V CA -0.565 61.260 62.300 -0.791 0.000 0.893 93 V CB 1.741 32.740 31.823 -1.373 0.000 0.999 93 V HN 0.946 nan 8.190 nan 0.000 0.426 94 R N 2.688 122.873 120.500 -0.526 0.000 2.254 94 R HA 0.406 4.746 4.340 0.000 0.000 0.318 94 R C -0.034 176.095 176.300 -0.285 0.000 1.031 94 R CA -0.287 55.560 56.100 -0.422 0.000 0.905 94 R CB 1.029 30.953 30.300 -0.627 0.000 1.050 94 R HN 0.878 nan 8.270 nan 0.000 0.456 95 E N 1.816 121.950 120.200 -0.110 0.000 2.351 95 E HA 0.272 4.622 4.350 0.000 0.000 0.255 95 E C 0.003 176.669 176.600 0.110 0.000 1.188 95 E CA -0.516 55.941 56.400 0.096 0.000 0.940 95 E CB 0.828 30.626 29.700 0.165 0.000 1.094 95 E HN 0.771 nan 8.360 nan 0.000 0.474 96 G N 0.582 109.455 108.800 0.122 0.000 2.667 96 G HA2 0.085 4.045 3.960 0.000 0.000 0.250 96 G HA3 0.085 4.045 3.960 0.000 0.000 0.250 96 G C -1.714 173.268 174.900 0.137 0.000 1.212 96 G CA -0.745 44.434 45.100 0.132 0.000 0.874 96 G HN 0.503 nan 8.290 nan 0.000 0.561 97 P HA 0.015 nan 4.420 nan 0.000 0.236 97 P C 1.279 178.525 177.300 -0.089 0.000 1.177 97 P CA 0.418 63.430 63.100 -0.147 0.000 0.773 97 P CB 0.391 31.931 31.700 -0.265 0.000 0.878 98 R N -0.399 120.078 120.500 -0.039 0.000 2.235 98 R HA 0.108 4.448 4.340 0.000 0.000 0.213 98 R C 1.911 178.187 176.300 -0.039 0.000 1.059 98 R CA 0.909 56.985 56.100 -0.041 0.000 0.997 98 R CB -0.202 30.081 30.300 -0.029 0.000 0.884 98 R HN 0.202 nan 8.270 nan 0.000 0.462 99 A N 0.634 123.439 122.820 -0.024 0.000 2.666 99 A HA 0.270 4.590 4.320 0.000 0.000 0.221 99 A C 0.321 177.884 177.584 -0.034 0.000 2.097 99 A CA 0.041 52.065 52.037 -0.022 0.000 0.835 99 A CB 0.120 19.126 19.000 0.009 0.000 1.409 99 A HN 0.143 nan 8.150 nan 0.000 0.531 100 F N 1.032 120.974 119.950 -0.012 0.000 2.443 100 F HA 0.225 4.752 4.527 0.000 0.000 0.369 100 F C 0.127 175.930 175.800 0.006 0.000 1.090 100 F CA -0.763 57.167 58.000 -0.116 0.000 1.129 100 F CB 1.222 40.088 39.000 -0.223 0.000 1.367 100 F HN 0.532 nan 8.300 nan 0.000 0.465 101 D N 1.498 121.965 120.400 0.111 0.000 2.348 101 D HA 0.092 4.732 4.640 0.000 0.000 0.211 101 D C 0.288 176.630 176.300 0.071 0.000 0.998 101 D CA 0.701 54.754 54.000 0.089 0.000 0.873 101 D CB 0.702 41.509 40.800 0.012 0.000 0.925 101 D HN 0.317 nan 8.370 nan 0.000 0.524 102 I N 0.295 120.851 120.570 -0.023 0.000 2.534 102 I HA 0.292 4.462 4.170 0.000 0.000 0.286 102 I C -1.353 174.716 176.117 -0.080 0.000 1.094 102 I CA -0.909 60.371 61.300 -0.033 0.000 1.055 102 I CB 1.466 39.331 38.000 -0.224 0.000 1.225 102 I HN -0.169 nan 8.210 nan 0.000 0.435 103 W N 4.055 125.289 121.300 -0.109 0.000 2.578 103 W HA 0.706 5.366 4.660 0.000 0.000 0.346 103 W C 0.668 177.152 176.519 -0.057 0.000 1.075 103 W CA -0.425 56.850 57.345 -0.116 0.000 1.233 103 W CB 1.408 30.755 29.460 -0.188 0.000 1.358 103 W HN 0.418 nan 8.180 nan 0.000 0.574 104 G N 0.487 109.423 108.800 0.227 0.000 2.537 104 G HA2 0.225 4.185 3.960 0.000 0.000 0.273 104 G HA3 0.225 4.185 3.960 0.000 0.000 0.273 104 G C 0.709 175.787 174.900 0.297 0.000 1.189 104 G CA -0.420 44.796 45.100 0.193 0.000 0.881 104 G HN 0.667 nan 8.290 nan 0.000 0.535 105 Q N 0.172 120.095 119.800 0.205 0.000 2.156 105 Q HA 0.030 4.370 4.340 0.000 0.000 0.211 105 Q C 1.072 177.257 176.000 0.310 0.000 0.995 105 Q CA 1.127 57.049 55.803 0.199 0.000 0.877 105 Q CB -0.454 28.359 28.738 0.125 0.000 0.920 105 Q HN 1.732 nan 8.270 nan 0.000 0.416 106 G N 0.002 108.992 108.800 0.317 0.000 3.363 106 G HA2 -0.051 3.909 3.960 0.000 0.000 0.685 106 G HA3 -0.051 3.909 3.960 0.000 0.000 0.685 106 G C -0.778 174.150 174.900 0.046 0.000 1.199 106 G CA -0.158 45.024 45.100 0.136 0.000 0.946 106 G HN 0.296 nan 8.290 nan 0.000 0.558 110 T N 4.373 118.927 114.554 0.000 0.000 2.856 110 T HA 0.765 5.115 4.350 0.000 0.000 0.283 110 T C -0.699 174.032 174.700 0.052 0.000 1.008 110 T CA -0.662 61.457 62.100 0.032 0.000 0.997 110 T CB 2.069 70.919 68.868 -0.030 0.000 0.992 110 T HN 0.419 nan 8.240 nan 0.000 0.454 111 V N 3.142 123.111 119.914 0.092 0.000 2.419 111 V HA 0.708 4.828 4.120 0.000 0.000 0.287 111 V C -0.161 176.000 176.094 0.113 0.000 1.017 111 V CA -0.582 61.770 62.300 0.087 0.000 0.844 111 V CB 0.911 32.776 31.823 0.070 0.000 1.011 111 V HN 1.132 nan 8.190 nan 0.000 0.429 112 S N 2.781 118.560 115.700 0.132 0.000 2.752 112 S HA 0.495 4.965 4.470 0.000 0.000 0.284 112 S C 0.305 174.940 174.600 0.059 0.000 1.189 112 S CA -0.157 58.101 58.200 0.097 0.000 0.835 112 S CB 1.979 65.252 63.200 0.121 0.000 1.192 112 S HN 0.297 nan 8.310 nan 0.000 0.506 113 S N 0.327 116.027 115.700 -0.000 0.000 2.556 113 S HA 0.519 4.989 4.470 0.000 0.000 0.216 113 S C 1.030 175.596 174.600 -0.057 0.000 0.970 113 S CA 0.107 58.296 58.200 -0.018 0.000 0.912 113 S CB -0.461 62.721 63.200 -0.029 0.000 0.790 113 S HN 0.981 nan 8.310 nan 0.000 0.504 114 A N 1.654 124.396 122.820 -0.129 0.000 2.364 114 A HA 0.580 4.900 4.320 0.000 0.000 0.258 114 A C 0.406 177.950 177.584 -0.066 0.000 1.131 114 A CA -0.055 51.818 52.037 -0.273 0.000 0.800 114 A CB 0.171 18.639 19.000 -0.887 0.000 1.086 114 A HN 0.293 nan 8.150 nan 0.000 0.508 115 S N -1.149 114.521 115.700 -0.050 0.000 2.541 115 S HA 0.480 4.950 4.470 0.000 0.000 0.280 115 S C -0.535 174.177 174.600 0.187 0.000 1.112 115 S CA -0.566 57.681 58.200 0.079 0.000 0.925 115 S CB 1.670 64.884 63.200 0.023 0.000 1.067 115 S HN 0.768 nan 8.310 nan 0.000 0.479 116 T N 3.163 117.823 114.554 0.178 0.000 2.778 116 T HA 0.133 4.483 4.350 0.000 0.000 0.282 116 T C -0.056 174.744 174.700 0.168 0.000 0.983 116 T CA 0.532 62.737 62.100 0.175 0.000 1.193 116 T CB -0.303 68.609 68.868 0.073 0.000 0.938 116 T HN 0.457 nan 8.240 nan 0.000 0.523 117 K N 1.842 122.391 120.400 0.250 0.000 2.468 117 K HA 0.574 4.894 4.320 0.000 0.000 0.252 117 K C 0.261 177.062 176.600 0.335 0.000 0.932 117 K CA -0.750 55.676 56.287 0.232 0.000 0.794 117 K CB 1.704 34.323 32.500 0.199 0.000 1.241 117 K HN 0.691 nan 8.250 nan 0.000 0.428 118 G N 2.910 111.863 108.800 0.256 0.000 2.537 118 G HA2 0.388 4.348 3.960 0.000 0.000 0.273 118 G HA3 0.388 4.348 3.960 0.000 0.000 0.273 118 G C -2.508 172.512 174.900 0.199 0.000 1.189 118 G CA -1.101 44.174 45.100 0.290 0.000 0.881 118 G HN 0.428 nan 8.290 nan 0.000 0.535 119 P HA 0.293 nan 4.420 nan 0.000 0.288 119 P C -0.620 176.621 177.300 -0.098 0.000 1.267 119 P CA -0.519 62.546 63.100 -0.058 0.000 0.815 119 P CB 1.687 33.189 31.700 -0.329 0.000 0.989 120 S N 1.519 117.126 115.700 -0.155 0.000 2.411 120 S HA 0.266 4.736 4.470 0.000 0.000 0.294 120 S C 0.259 174.417 174.600 -0.736 0.000 1.115 120 S CA -0.537 57.515 58.200 -0.248 0.000 1.071 120 S CB 0.021 63.187 63.200 -0.057 0.000 0.967 120 S HN 0.196 nan 8.310 nan 0.000 0.488 121 V N 5.758 125.408 119.914 -0.439 0.000 2.333 121 V HA 0.428 4.548 4.120 0.000 0.000 0.274 121 V C -0.485 175.520 176.094 -0.148 0.000 1.028 121 V CA -0.425 61.636 62.300 -0.399 0.000 0.851 121 V CB -0.334 31.372 31.823 -0.195 0.000 1.000 121 V HN 0.756 nan 8.190 nan 0.000 0.456 122 F N 6.195 126.142 119.950 -0.004 0.000 2.492 122 F HA 0.628 5.155 4.527 0.000 0.000 0.327 122 F C -2.057 173.760 175.800 0.027 0.000 1.079 122 F CA -2.906 55.101 58.000 0.012 0.000 0.967 122 F CB 2.046 41.056 39.000 0.017 0.000 1.169 122 F HN 0.279 nan 8.300 nan 0.000 0.472 123 P HA 0.270 nan 4.420 nan 0.000 0.277 123 P C -0.891 176.502 177.300 0.155 0.000 1.240 123 P CA -0.255 62.945 63.100 0.166 0.000 0.798 123 P CB 1.722 33.506 31.700 0.141 0.000 0.979 124 L N 1.109 122.418 121.223 0.142 0.000 2.470 124 L HA 0.535 4.875 4.340 0.000 0.000 0.256 124 L C 0.123 177.046 176.870 0.089 0.000 1.357 124 L CA -0.250 54.656 54.840 0.110 0.000 0.902 124 L CB 0.988 43.111 42.059 0.107 0.000 1.121 124 L HN 0.431 nan 8.230 nan 0.000 0.507 125 A N 2.078 124.942 122.820 0.074 0.000 2.726 125 A HA 1.065 5.385 4.320 0.000 0.000 0.248 125 A C -2.769 174.833 177.584 0.030 0.000 1.249 125 A CA -1.106 50.961 52.037 0.049 0.000 0.846 125 A CB 0.846 19.890 19.000 0.074 0.000 1.391 125 A HN 0.239 nan 8.150 nan 0.000 0.497 126 P HA 0.397 nan 4.420 nan 0.000 0.301 126 P C -0.365 176.947 177.300 0.019 0.000 1.348 126 P CA -0.150 62.955 63.100 0.007 0.000 0.826 126 P CB 1.485 33.181 31.700 -0.006 0.000 0.945 127 S N 1.347 117.055 115.700 0.014 0.000 2.702 127 S HA 0.376 4.846 4.470 0.000 0.000 0.272 127 S C 1.142 175.748 174.600 0.010 0.000 1.068 127 S CA -0.284 57.925 58.200 0.015 0.000 0.964 127 S CB -0.122 63.087 63.200 0.015 0.000 1.307 127 S HN 0.178 nan 8.310 nan 0.000 0.567 128 S N 0.649 116.354 115.700 0.009 0.000 2.501 128 S HA 0.144 4.614 4.470 0.000 0.000 0.220 128 S C 1.355 175.958 174.600 0.005 0.000 0.997 128 S CA 0.199 58.403 58.200 0.006 0.000 0.919 128 S CB -0.310 62.894 63.200 0.007 0.000 0.778 128 S HN 0.596 nan 8.310 nan 0.000 0.523 129 K N 1.195 121.598 120.400 0.006 0.000 2.432 129 K HA 0.177 4.497 4.320 0.000 0.000 0.196 129 K C 0.994 177.597 176.600 0.004 0.000 1.038 129 K CA 0.220 56.510 56.287 0.005 0.000 0.986 129 K CB 0.161 32.665 32.500 0.007 0.000 0.782 129 K HN 0.142 nan 8.250 nan 0.000 0.485 134 S N 2.262 117.957 115.700 -0.008 0.000 2.259 134 S HA 0.704 5.174 4.470 0.000 0.000 0.181 134 S C 0.727 175.323 174.600 -0.006 0.000 1.589 134 S CA 0.075 58.273 58.200 -0.005 0.000 1.234 134 S CB 0.774 63.972 63.200 -0.003 0.000 1.119 134 S HN 1.498 nan 8.310 nan 0.000 0.458 135 G N 2.046 110.844 108.800 -0.004 0.000 2.499 135 G HA2 -0.103 3.857 3.960 0.000 0.000 0.232 135 G HA3 -0.103 3.857 3.960 0.000 0.000 0.232 135 G C 0.428 175.325 174.900 -0.005 0.000 1.251 135 G CA -0.348 44.749 45.100 -0.004 0.000 0.917 135 G HN 1.002 nan 8.290 nan 0.000 0.580 136 G N 0.553 109.350 108.800 -0.005 0.000 3.474 136 G HA2 0.558 4.518 3.960 0.000 0.000 0.269 136 G HA3 0.558 4.518 3.960 0.000 0.000 0.269 136 G C 0.520 175.415 174.900 -0.008 0.000 1.339 136 G CA 1.531 46.629 45.100 -0.004 0.000 1.258 136 G HN 1.835 nan 8.290 nan 0.000 0.560 137 T N -2.484 112.061 114.554 -0.015 0.000 3.186 137 T HA 0.681 5.031 4.350 0.000 0.000 0.320 137 T C -0.349 174.329 174.700 -0.036 0.000 0.955 137 T CA -0.453 61.631 62.100 -0.028 0.000 1.030 137 T CB 1.627 70.475 68.868 -0.034 0.000 1.013 137 T HN 0.383 nan 8.240 nan 0.000 0.454 138 A N 2.610 125.403 122.820 -0.044 0.000 2.306 138 A HA 0.997 5.317 4.320 0.000 0.000 0.330 138 A C 0.229 177.752 177.584 -0.103 0.000 1.146 138 A CA -0.831 51.174 52.037 -0.053 0.000 0.827 138 A CB 0.889 19.869 19.000 -0.034 0.000 1.178 138 A HN 1.489 nan 8.150 nan 0.000 0.490 139 A N 1.120 123.882 122.820 -0.096 0.000 2.350 139 A HA 0.789 5.109 4.320 0.000 0.000 0.324 139 A C -0.442 177.061 177.584 -0.134 0.000 1.118 139 A CA -0.454 51.501 52.037 -0.136 0.000 0.783 139 A CB 0.653 19.604 19.000 -0.082 0.000 1.236 139 A HN 1.910 nan 8.150 nan 0.000 0.457 140 L N -0.341 120.754 121.223 -0.213 0.000 2.491 140 L HA 1.072 5.412 4.340 0.000 0.000 0.254 140 L C -0.210 176.558 176.870 -0.171 0.000 1.048 140 L CA -0.484 54.262 54.840 -0.157 0.000 0.855 140 L CB 1.825 43.782 42.059 -0.170 0.000 1.466 140 L HN 1.372 nan 8.230 nan 0.000 0.409 141 G N -0.606 108.219 108.800 0.041 0.000 2.342 141 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 141 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 141 G C -1.806 173.340 174.900 0.411 0.000 1.313 141 G CA -0.391 44.895 45.100 0.310 0.000 0.830 141 G HN 0.857 nan 8.290 nan 0.000 0.506 142 c N -0.942 117.913 118.600 0.426 0.000 2.407 142 c HA 0.891 5.461 4.570 0.000 0.000 0.366 142 c C -0.118 174.031 174.090 0.098 0.000 1.213 142 c CA -0.484 55.947 56.329 0.170 0.000 2.011 142 c CB 1.161 43.660 42.510 -0.019 0.000 2.306 142 c HN 0.822 nan 8.230 nan 0.000 0.527 143 L N 1.330 122.562 121.223 0.016 0.000 2.362 143 L HA 0.823 5.163 4.340 0.000 0.000 0.271 143 L C -0.987 175.760 176.870 -0.205 0.000 1.002 143 L CA -0.061 54.751 54.840 -0.047 0.000 0.818 143 L CB 1.799 43.859 42.059 0.001 0.000 1.298 143 L HN 0.520 nan 8.230 nan 0.000 0.420 144 V N 3.787 123.574 119.914 -0.213 0.000 2.407 144 V HA 0.582 4.702 4.120 0.000 0.000 0.291 144 V C -0.501 175.451 176.094 -0.237 0.000 1.018 144 V CA -0.690 61.412 62.300 -0.330 0.000 0.842 144 V CB 1.329 32.899 31.823 -0.421 0.000 0.996 144 V HN 0.720 nan 8.190 nan 0.000 0.426 145 K N 2.725 122.957 120.400 -0.281 0.000 2.316 145 K HA 0.542 4.862 4.320 0.000 0.000 0.251 145 K C -0.559 176.066 176.600 0.041 0.000 0.934 145 K CA -0.310 55.917 56.287 -0.100 0.000 0.802 145 K CB 1.169 33.559 32.500 -0.182 0.000 1.171 145 K HN 0.665 nan 8.250 nan 0.000 0.426 146 D N 3.073 123.560 120.400 0.145 0.000 3.038 146 D HA -0.255 4.385 4.640 0.000 0.000 0.229 146 D C -1.178 175.254 176.300 0.220 0.000 1.182 146 D CA 1.312 55.399 54.000 0.144 0.000 0.852 146 D CB -1.007 39.852 40.800 0.099 0.000 0.932 146 D HN 0.485 nan 8.370 nan 0.000 0.406 147 Y N -0.687 119.650 120.300 0.062 0.000 2.562 147 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 147 Y C -1.613 174.456 175.900 0.282 0.000 1.045 147 Y CA -1.889 56.261 58.100 0.083 0.000 1.028 147 Y CB 1.602 39.961 38.460 -0.168 0.000 1.297 147 Y HN 0.010 nan 8.280 nan 0.000 0.463 148 F N 3.965 123.949 119.950 0.057 0.000 2.704 148 F HA 0.642 5.169 4.527 0.000 0.000 0.312 148 F C -3.046 172.896 175.800 0.236 0.000 1.108 148 F CA -1.605 56.418 58.000 0.038 0.000 1.005 148 F CB 2.179 41.128 39.000 -0.085 0.000 1.277 148 F HN 0.499 nan 8.300 nan 0.000 0.445 149 P HA 0.246 nan 4.420 nan 0.000 0.306 149 P C -0.950 176.249 177.300 -0.168 0.000 1.309 149 P CA -0.211 62.289 63.100 -1.000 0.000 0.759 149 P CB 1.047 32.173 31.700 -0.957 0.000 1.314 150 E N -0.002 120.090 120.200 -0.180 0.000 2.408 150 E HA 0.235 4.585 4.350 0.000 0.000 0.259 150 E C -1.887 174.701 176.600 -0.019 0.000 1.110 150 E CA -0.777 55.534 56.400 -0.148 0.000 0.929 150 E CB -0.314 29.168 29.700 -0.364 0.000 0.971 150 E HN 0.405 nan 8.360 nan 0.000 0.438 151 P HA 0.291 nan 4.420 nan 0.000 0.294 151 P C -1.192 176.235 177.300 0.212 0.000 1.325 151 P CA -0.717 62.432 63.100 0.081 0.000 0.978 151 P CB 1.645 33.356 31.700 0.017 0.000 1.288 152 V N 1.168 121.183 119.914 0.168 0.000 2.547 152 V HA 0.734 4.854 4.120 0.000 0.000 0.299 152 V C -0.591 175.492 176.094 -0.020 0.000 1.040 152 V CA -0.297 62.025 62.300 0.037 0.000 0.913 152 V CB 1.659 33.295 31.823 -0.311 0.000 0.992 152 V HN 0.861 nan 8.190 nan 0.000 0.449 153 T N 3.799 118.333 114.554 -0.033 0.000 2.812 153 T HA 0.794 5.144 4.350 0.000 0.000 0.282 153 T C -0.747 173.902 174.700 -0.085 0.000 0.990 153 T CA -0.545 61.531 62.100 -0.040 0.000 0.960 153 T CB 1.360 70.219 68.868 -0.015 0.000 0.948 153 T HN 0.564 nan 8.240 nan 0.000 0.438 163 S N 0.309 116.042 115.700 0.054 0.000 3.766 163 S HA -0.048 4.422 4.470 0.000 0.000 0.416 163 S C 1.211 175.838 174.600 0.045 0.000 0.902 163 S CA 1.368 59.587 58.200 0.032 0.000 1.283 163 S CB -1.495 61.718 63.200 0.021 0.000 0.891 163 S HN 1.064 nan 8.310 nan 0.000 0.556 164 G N -0.291 108.545 108.800 0.060 0.000 2.184 164 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 164 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 164 G C 0.948 175.887 174.900 0.065 0.000 0.975 164 G CA 1.120 46.255 45.100 0.059 0.000 0.642 164 G HN 1.719 nan 8.290 nan 0.000 0.536 165 A N -0.343 122.525 122.820 0.080 0.000 1.835 165 A HA 0.505 4.825 4.320 0.000 0.000 0.213 165 A C 1.532 179.166 177.584 0.083 0.000 1.210 165 A CA 1.639 53.720 52.037 0.074 0.000 0.605 165 A CB -0.214 18.832 19.000 0.076 0.000 0.860 165 A HN 1.390 nan 8.150 nan 0.000 0.447 166 L N 2.317 123.616 121.223 0.125 0.000 2.415 166 L HA 0.227 4.567 4.340 0.000 0.000 0.269 166 L C 1.190 178.107 176.870 0.078 0.000 1.244 166 L CA 1.147 56.048 54.840 0.103 0.000 1.113 166 L CB -0.401 41.741 42.059 0.139 0.000 1.352 166 L HN 0.439 nan 8.230 nan 0.000 0.433 167 T N -1.181 113.398 114.554 0.042 0.000 3.031 167 T HA 0.092 4.442 4.350 0.000 0.000 0.254 167 T C 0.980 175.668 174.700 -0.021 0.000 1.060 167 T CA 0.536 62.654 62.100 0.029 0.000 1.135 167 T CB -0.130 68.753 68.868 0.026 0.000 0.896 167 T HN 0.486 nan 8.240 nan 0.000 0.472 168 S N 0.602 116.276 115.700 -0.042 0.000 2.537 168 S HA 0.562 5.032 4.470 0.000 0.000 0.275 168 S C 0.644 175.157 174.600 -0.145 0.000 1.272 168 S CA 0.402 58.557 58.200 -0.076 0.000 1.050 168 S CB -0.253 62.915 63.200 -0.054 0.000 0.961 168 S HN 1.226 nan 8.310 nan 0.000 0.496 172 H N 2.021 121.005 119.070 -0.143 0.000 2.646 172 H HA 0.657 5.213 4.556 0.000 0.000 0.328 172 H C -0.350 174.797 175.328 -0.302 0.000 0.998 172 H CA -0.470 55.411 56.048 -0.279 0.000 1.225 172 H CB 2.108 31.627 29.762 -0.405 0.000 1.457 172 H HN 0.602 nan 8.280 nan 0.000 0.505 173 T N 5.213 119.692 114.554 -0.126 0.000 2.770 173 T HA 0.359 4.709 4.350 0.000 0.000 0.283 173 T C 0.274 174.882 174.700 -0.153 0.000 0.988 173 T CA -0.518 61.556 62.100 -0.042 0.000 0.957 173 T CB 0.205 69.108 68.868 0.059 0.000 0.930 173 T HN 0.180 nan 8.240 nan 0.000 0.443 174 F N 3.170 123.156 119.950 0.059 0.000 2.370 174 F HA 0.437 4.964 4.527 0.000 0.000 0.324 174 F C -1.715 174.101 175.800 0.026 0.000 1.116 174 F CA -2.528 55.491 58.000 0.032 0.000 1.123 174 F CB 0.022 39.042 39.000 0.033 0.000 1.238 174 F HN 0.315 nan 8.300 nan 0.000 0.536 175 P HA 0.151 nan 4.420 nan 0.000 0.268 175 P C -0.657 176.718 177.300 0.124 0.000 1.205 175 P CA -0.279 62.888 63.100 0.112 0.000 0.771 175 P CB 0.448 32.199 31.700 0.084 0.000 0.858 176 A N 2.537 125.404 122.820 0.078 0.000 2.433 176 A HA 0.426 4.746 4.320 0.000 0.000 0.250 176 A C 0.043 177.707 177.584 0.133 0.000 1.113 176 A CA 0.118 52.222 52.037 0.112 0.000 0.794 176 A CB -0.186 18.825 19.000 0.018 0.000 1.067 176 A HN 0.490 nan 8.150 nan 0.000 0.510 177 V N -1.507 118.531 119.914 0.206 0.000 2.686 177 V HA 0.615 4.735 4.120 0.000 0.000 0.306 177 V C -0.546 175.703 176.094 0.259 0.000 1.065 177 V CA -0.944 61.473 62.300 0.194 0.000 0.894 177 V CB 1.168 33.063 31.823 0.120 0.000 1.004 177 V HN 0.886 nan 8.190 nan 0.000 0.424 178 L N 4.050 125.412 121.223 0.231 0.000 2.410 178 L HA 0.400 4.740 4.340 0.000 0.000 0.273 178 L C 0.606 177.498 176.870 0.036 0.000 1.144 178 L CA 0.915 55.816 54.840 0.101 0.000 0.863 178 L CB 0.683 42.776 42.059 0.057 0.000 1.140 178 L HN 0.872 nan 8.230 nan 0.000 0.463 179 Q N 2.007 121.802 119.800 -0.010 0.000 2.237 179 Q HA 0.400 4.740 4.340 0.000 0.000 0.219 179 Q C 0.283 176.260 176.000 -0.037 0.000 0.999 179 Q CA -0.515 55.282 55.803 -0.009 0.000 0.959 179 Q CB 1.086 29.823 28.738 -0.002 0.000 1.173 179 Q HN 0.830 nan 8.270 nan 0.000 0.527 183 G N 1.544 110.233 108.800 -0.185 0.000 2.137 183 G HA2 -0.181 3.779 3.960 0.000 0.000 0.237 183 G HA3 -0.181 3.779 3.960 0.000 0.000 0.237 183 G C -0.287 174.349 174.900 -0.440 0.000 1.002 183 G CA 0.331 45.248 45.100 -0.305 0.000 0.702 183 G HN 0.725 nan 8.290 nan 0.000 0.515 184 L N -0.451 120.597 121.223 -0.291 0.000 2.385 184 L HA 0.585 4.925 4.340 0.000 0.000 0.273 184 L C 0.672 177.435 176.870 -0.178 0.000 0.990 184 L CA -1.531 53.176 54.840 -0.221 0.000 0.821 184 L CB 1.279 43.286 42.059 -0.086 0.000 1.279 184 L HN 0.122 nan 8.230 nan 0.000 0.412 185 Y N 0.687 120.919 120.300 -0.114 0.000 2.223 185 Y HA 0.258 4.808 4.550 0.000 0.000 0.352 185 Y C 0.951 176.882 175.900 0.053 0.000 1.293 185 Y CA 0.370 58.369 58.100 -0.168 0.000 1.601 185 Y CB 0.814 38.951 38.460 -0.539 0.000 1.407 185 Y HN 0.513 nan 8.280 nan 0.000 0.639 186 S N 0.725 116.681 115.700 0.427 0.000 2.584 186 S HA 0.419 4.889 4.470 0.000 0.000 0.280 186 S C -1.704 173.057 174.600 0.269 0.000 1.162 186 S CA -0.689 57.723 58.200 0.354 0.000 0.951 186 S CB 0.585 63.894 63.200 0.180 0.000 1.108 186 S HN 0.507 nan 8.310 nan 0.000 0.464 187 L N 3.658 124.980 121.223 0.165 0.000 2.347 187 L HA 0.964 5.304 4.340 0.000 0.000 0.268 187 L C -0.730 176.173 176.870 0.054 0.000 1.019 187 L CA 0.076 54.969 54.840 0.089 0.000 0.806 187 L CB 2.036 44.078 42.059 -0.028 0.000 1.339 187 L HN 0.811 nan 8.230 nan 0.000 0.463 188 S N -0.171 115.596 115.700 0.112 0.000 2.542 188 S HA 0.595 5.065 4.470 0.000 0.000 0.276 188 S C -1.099 173.696 174.600 0.325 0.000 1.148 188 S CA -0.736 57.541 58.200 0.128 0.000 0.886 188 S CB 1.202 64.401 63.200 -0.002 0.000 1.109 188 S HN 0.606 nan 8.310 nan 0.000 0.458 189 S N 1.510 117.397 115.700 0.313 0.000 2.737 189 S HA 0.609 5.079 4.470 0.000 0.000 0.269 189 S C -0.337 174.512 174.600 0.416 0.000 1.150 189 S CA -0.506 57.936 58.200 0.403 0.000 1.077 189 S CB 0.168 63.576 63.200 0.347 0.000 1.075 189 S HN 1.295 nan 8.310 nan 0.000 0.476 190 V N 2.503 122.628 119.914 0.352 0.000 3.211 190 V HA 1.004 5.124 4.120 0.000 0.000 0.319 190 V C -0.054 175.982 176.094 -0.097 0.000 1.096 190 V CA -0.693 61.692 62.300 0.142 0.000 1.029 190 V CB 1.577 33.509 31.823 0.183 0.000 1.137 190 V HN 0.709 nan 8.190 nan 0.000 0.453 191 V N 0.978 120.717 119.914 -0.292 0.000 2.882 191 V HA 0.596 4.716 4.120 0.000 0.000 0.295 191 V C -0.248 175.614 176.094 -0.387 0.000 1.273 191 V CA 0.416 62.442 62.300 -0.457 0.000 0.949 191 V CB 2.358 33.686 31.823 -0.826 0.000 1.071 191 V HN 1.452 nan 8.190 nan 0.000 0.432 192 T N 4.160 118.521 114.554 -0.322 0.000 2.771 192 T HA 0.775 5.125 4.350 0.000 0.000 0.291 192 T C -0.258 174.295 174.700 -0.245 0.000 0.954 192 T CA -0.013 61.944 62.100 -0.238 0.000 1.045 192 T CB 1.155 69.921 68.868 -0.171 0.000 0.917 192 T HN 1.729 nan 8.240 nan 0.000 0.484 193 V N -0.536 119.247 119.914 -0.218 0.000 3.159 193 V HA 0.780 4.900 4.120 0.000 0.000 0.308 193 V C -3.252 172.798 176.094 -0.073 0.000 1.190 193 V CA -3.363 58.841 62.300 -0.159 0.000 1.037 193 V CB 1.616 33.293 31.823 -0.244 0.000 1.060 193 V HN 0.577 nan 8.190 nan 0.000 0.437 194 P HA 0.182 nan 4.420 nan 0.000 0.267 194 P C 0.848 178.166 177.300 0.029 0.000 1.209 194 P CA 0.479 63.584 63.100 0.008 0.000 0.763 194 P CB 0.881 32.595 31.700 0.023 0.000 0.816 195 S N 1.036 116.744 115.700 0.013 0.000 2.603 195 S HA -0.096 4.374 4.470 0.000 0.000 0.229 195 S C 1.583 176.203 174.600 0.034 0.000 0.972 195 S CA 0.915 59.128 58.200 0.022 0.000 0.935 195 S CB -0.880 62.324 63.200 0.007 0.000 0.769 195 S HN 0.474 nan 8.310 nan 0.000 0.536 196 S N 2.017 117.736 115.700 0.031 0.000 2.425 196 S HA -0.017 4.453 4.470 0.000 0.000 0.225 196 S C 1.736 176.354 174.600 0.031 0.000 1.024 196 S CA 0.567 58.782 58.200 0.025 0.000 0.951 196 S CB -0.794 62.415 63.200 0.015 0.000 0.796 196 S HN 0.676 nan 8.310 nan 0.000 0.498 197 S N 1.172 116.902 115.700 0.050 0.000 2.634 197 S HA 0.343 4.813 4.470 0.000 0.000 0.221 197 S C 1.404 176.039 174.600 0.059 0.000 0.952 197 S CA -0.301 57.921 58.200 0.037 0.000 0.930 197 S CB -0.683 62.542 63.200 0.041 0.000 0.780 197 S HN 0.461 nan 8.310 nan 0.000 0.498 198 L N 0.873 122.163 121.223 0.113 0.000 2.265 198 L HA -0.008 4.332 4.340 0.000 0.000 0.215 198 L C 2.537 179.449 176.870 0.070 0.000 1.117 198 L CA 1.245 56.182 54.840 0.162 0.000 0.782 198 L CB -0.700 41.430 42.059 0.119 0.000 0.914 198 L HN 0.589 nan 8.230 nan 0.000 0.441 199 G N -1.468 107.344 108.800 0.021 0.000 2.524 199 G HA2 -0.106 3.854 3.960 0.000 0.000 0.210 199 G HA3 -0.106 3.854 3.960 0.000 0.000 0.210 199 G C 0.924 175.797 174.900 -0.045 0.000 1.187 199 G CA 0.561 45.659 45.100 -0.004 0.000 0.825 199 G HN 0.251 nan 8.290 nan 0.000 0.558 206 Y N 3.821 124.176 120.300 0.091 0.000 2.331 206 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 206 Y C 0.238 176.284 175.900 0.243 0.000 0.960 206 Y CA -1.295 56.899 58.100 0.158 0.000 1.130 206 Y CB 1.520 40.049 38.460 0.115 0.000 1.164 206 Y HN 0.575 nan 8.280 nan 0.000 0.458 207 I N 3.813 124.671 120.570 0.480 0.000 2.619 207 I HA 0.419 4.589 4.170 0.000 0.000 0.292 207 I C -0.713 175.489 176.117 0.141 0.000 1.100 207 I CA -0.868 60.597 61.300 0.275 0.000 1.043 207 I CB 1.634 39.709 38.000 0.126 0.000 1.239 207 I HN 0.724 nan 8.210 nan 0.000 0.420 208 c N 3.032 121.418 118.600 -0.356 0.000 2.399 208 c HA 0.645 5.215 4.570 0.000 0.000 0.348 208 c C -0.322 173.470 174.090 -0.498 0.000 1.183 208 c CA -0.694 55.032 56.329 -1.005 0.000 2.023 208 c CB 0.672 42.132 42.510 -1.749 0.000 2.361 208 c HN 0.865 nan 8.230 nan 0.000 0.521 209 N N 1.227 119.645 118.700 -0.470 0.000 2.746 209 N HA 0.421 5.161 4.740 0.000 0.000 0.250 209 N C -1.068 174.299 175.510 -0.238 0.000 1.146 209 N CA -0.477 52.418 53.050 -0.258 0.000 0.828 209 N CB 1.447 39.834 38.487 -0.166 0.000 1.158 209 N HN 0.598 nan 8.380 nan 0.000 0.519 210 V N 1.747 121.525 119.914 -0.227 0.000 2.479 210 V HA 0.091 4.211 4.120 0.000 0.000 0.281 210 V C 0.171 176.192 176.094 -0.121 0.000 1.031 210 V CA -0.049 62.133 62.300 -0.197 0.000 1.038 210 V CB 0.229 31.926 31.823 -0.210 0.000 0.981 210 V HN 0.633 nan 8.190 nan 0.000 0.478 211 N N 2.751 121.396 118.700 -0.093 0.000 2.491 211 N HA 0.278 5.018 4.740 0.000 0.000 0.274 211 N C -0.800 174.741 175.510 0.052 0.000 1.023 211 N CA -0.456 52.579 53.050 -0.024 0.000 0.902 211 N CB 0.922 39.393 38.487 -0.027 0.000 1.267 211 N HN 0.775 nan 8.380 nan 0.000 0.503 212 H N 3.736 122.775 119.070 -0.051 0.000 2.539 212 H HA 0.222 4.778 4.556 0.000 0.000 0.247 212 H C 0.500 175.832 175.328 0.006 0.000 1.363 212 H CA -0.354 55.688 56.048 -0.011 0.000 1.371 212 H CB 0.677 30.445 29.762 0.010 0.000 1.438 212 H HN 0.533 nan 8.280 nan 0.000 0.523 213 K N 2.172 122.565 120.400 -0.012 0.000 2.089 213 K HA -0.140 4.180 4.320 0.000 0.000 0.210 213 K C -0.980 175.516 176.600 -0.172 0.000 1.048 213 K CA 1.462 57.706 56.287 -0.072 0.000 0.926 213 K CB -0.701 31.776 32.500 -0.038 0.000 0.714 213 K HN 0.487 nan 8.250 nan 0.000 0.448 214 P HA -0.132 nan 4.420 nan 0.000 0.219 214 P C 0.875 177.989 177.300 -0.310 0.000 1.146 214 P CA 1.453 64.350 63.100 -0.339 0.000 0.808 214 P CB 0.095 31.530 31.700 -0.442 0.000 0.779 215 S N -3.062 112.410 115.700 -0.381 0.000 2.663 215 S HA 0.173 4.643 4.470 0.000 0.000 0.243 215 S C 0.246 174.812 174.600 -0.056 0.000 1.009 215 S CA -0.592 57.524 58.200 -0.140 0.000 0.988 215 S CB -1.321 61.870 63.200 -0.015 0.000 0.896 215 S HN -0.002 nan 8.310 nan 0.000 0.502 216 N N 1.384 120.040 118.700 -0.072 0.000 2.689 216 N HA -0.139 4.601 4.740 0.000 0.000 0.263 216 N C -1.134 174.376 175.510 0.000 0.000 0.987 216 N CA 1.220 54.252 53.050 -0.030 0.000 0.782 216 N CB -1.317 37.156 38.487 -0.023 0.000 0.903 216 N HN 0.441 nan 8.380 nan 0.000 0.547 217 T N 0.761 115.328 114.554 0.022 0.000 2.847 217 T HA 0.338 4.688 4.350 0.000 0.000 0.291 217 T C -0.017 174.699 174.700 0.027 0.000 0.998 217 T CA -0.718 61.405 62.100 0.039 0.000 0.967 217 T CB 1.459 70.373 68.868 0.077 0.000 0.954 217 T HN 0.057 nan 8.240 nan 0.000 0.441 218 K N 2.113 122.516 120.400 0.005 0.000 2.182 218 K HA 0.729 5.049 4.320 0.000 0.000 0.262 218 K C -1.031 175.555 176.600 -0.024 0.000 0.957 218 K CA -0.869 55.409 56.287 -0.015 0.000 0.842 218 K CB 2.049 34.538 32.500 -0.017 0.000 1.099 218 K HN 0.280 nan 8.250 nan 0.000 0.438 219 V N 2.928 122.813 119.914 -0.048 0.000 2.439 219 V HA 0.068 4.188 4.120 0.000 0.000 0.277 219 V C -1.039 175.010 176.094 -0.074 0.000 1.008 219 V CA -0.928 61.341 62.300 -0.051 0.000 0.846 219 V CB 1.251 33.038 31.823 -0.059 0.000 1.031 219 V HN 0.713 nan 8.190 nan 0.000 0.441 220 D N 3.620 123.987 120.400 -0.054 0.000 2.551 220 D HA 0.136 4.776 4.640 0.000 0.000 0.223 220 D C 0.339 176.613 176.300 -0.043 0.000 1.144 220 D CA -0.046 53.917 54.000 -0.060 0.000 1.025 220 D CB 0.778 41.557 40.800 -0.034 0.000 1.085 220 D HN 0.350 nan 8.370 nan 0.000 0.506 221 K N 1.881 122.242 120.400 -0.065 0.000 2.276 221 K HA 0.136 4.457 4.320 0.000 0.000 0.285 221 K C 0.021 176.623 176.600 0.004 0.000 1.062 221 K CA -0.538 55.735 56.287 -0.023 0.000 0.918 221 K CB 0.780 33.265 32.500 -0.025 0.000 1.055 221 K HN 0.009 nan 8.250 nan 0.000 0.477 226 E N 3.562 123.841 120.200 0.132 0.000 2.355 226 E HA 0.660 5.010 4.350 0.000 0.000 0.261 226 E C -2.544 174.111 176.600 0.091 0.000 0.943 226 E CA -1.889 54.578 56.400 0.113 0.000 0.806 226 E CB 2.458 32.206 29.700 0.080 0.000 1.286 226 E HN 0.563 nan 8.360 nan 0.000 0.424 227 P HA 0.038 nan 4.420 nan 0.000 0.288 227 P C -0.733 176.594 177.300 0.045 0.000 1.291 227 P CA -0.227 62.908 63.100 0.059 0.000 0.766 227 P CB 0.436 32.167 31.700 0.052 0.000 1.242 228 K N 0.000 120.421 120.400 0.035 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.304 56.287 0.028 0.000 0.838 228 K CB 0.000 32.515 32.500 0.024 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543