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 1m10_1_B DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR QLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRCELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNQL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAVT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcPTL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.339 175.328 0.018 0.000 0.993 1 H CA 0.000 56.061 56.048 0.022 0.000 1.023 1 H CB 0.000 29.776 29.762 0.024 0.000 1.292 2 P HA -0.055 nan 4.420 nan 0.000 0.213 2 P C 1.318 178.738 177.300 0.200 0.000 1.170 2 P CA 0.779 63.879 63.100 0.000 0.000 0.893 2 P CB 0.803 32.397 31.700 -0.176 0.000 0.784 3 I N -0.590 120.209 120.570 0.382 0.000 2.494 3 I HA 0.010 4.180 4.170 0.001 0.000 0.250 3 I C 1.522 177.712 176.117 0.122 0.000 1.112 3 I CA -0.054 61.384 61.300 0.231 0.000 1.438 3 I CB -1.336 36.791 38.000 0.212 0.000 1.111 3 I HN 0.002 nan 8.210 nan 0.000 0.431 4 c N 0.837 119.440 118.600 0.005 0.000 2.349 4 c HA 0.432 5.003 4.570 0.001 0.000 0.361 4 c C 0.911 174.959 174.090 -0.071 0.000 1.189 4 c CA -0.925 55.341 56.329 -0.105 0.000 2.155 4 c CB 1.940 44.307 42.510 -0.237 0.000 2.336 4 c HN 0.345 nan 8.230 nan 0.000 0.540 5 E N 0.257 120.429 120.200 -0.046 0.000 2.318 5 E HA 0.628 4.979 4.350 0.001 0.000 0.265 5 E C -1.150 175.432 176.600 -0.029 0.000 1.069 5 E CA -0.173 56.218 56.400 -0.016 0.000 0.893 5 E CB 1.116 30.813 29.700 -0.005 0.000 1.076 5 E HN 0.493 nan 8.360 nan 0.000 0.414 6 V N 0.921 120.834 119.914 -0.001 0.000 3.141 6 V HA 0.580 4.701 4.120 0.001 0.000 0.312 6 V C -1.226 174.877 176.094 0.015 0.000 1.157 6 V CA -0.579 61.723 62.300 0.003 0.000 1.041 6 V CB 2.164 33.999 31.823 0.019 0.000 1.071 6 V HN 0.887 nan 8.190 nan 0.000 0.441 7 S N 0.753 116.466 115.700 0.021 0.000 2.615 7 S HA 0.197 4.668 4.470 0.001 0.000 0.333 7 S C -1.220 173.400 174.600 0.033 0.000 0.834 7 S CA -0.914 57.300 58.200 0.025 0.000 0.788 7 S CB 0.384 63.595 63.200 0.019 0.000 1.061 7 S HN 0.861 nan 8.310 nan 0.000 0.497 8 K N 2.953 123.374 120.400 0.035 0.000 2.278 8 K HA 0.412 4.732 4.320 0.001 0.000 0.289 8 K C -0.647 175.982 176.600 0.048 0.000 1.080 8 K CA -0.413 55.901 56.287 0.046 0.000 0.934 8 K CB 0.164 32.687 32.500 0.039 0.000 1.093 8 K HN 0.570 nan 8.250 nan 0.000 0.459 9 V N 5.322 125.274 119.914 0.064 0.000 2.353 9 V HA 0.303 4.424 4.120 0.001 0.000 0.264 9 V C 0.943 177.089 176.094 0.086 0.000 1.049 9 V CA 0.338 62.668 62.300 0.049 0.000 0.896 9 V CB -0.428 31.407 31.823 0.019 0.000 1.025 9 V HN 1.138 nan 8.190 nan 0.000 0.475 10 A N 5.367 128.228 122.820 0.068 0.000 5.295 10 A HA -0.266 4.054 4.320 0.001 0.000 0.313 10 A C 1.563 179.212 177.584 0.108 0.000 1.912 10 A CA 1.736 53.826 52.037 0.088 0.000 0.714 10 A CB -1.952 17.115 19.000 0.112 0.000 1.319 10 A HN 1.846 nan 8.150 nan 0.000 0.375 11 S N 0.078 115.875 115.700 0.161 0.000 2.582 11 S HA 0.394 4.864 4.470 0.001 0.000 0.234 11 S C 0.296 174.893 174.600 -0.006 0.000 0.961 11 S CA 0.343 58.580 58.200 0.062 0.000 0.953 11 S CB -0.292 62.910 63.200 0.002 0.000 0.800 11 S HN 0.773 nan 8.310 nan 0.000 0.471 12 H N 0.771 119.847 119.070 0.010 0.000 2.472 12 H HA 0.442 4.999 4.556 0.001 0.000 0.338 12 H C -1.223 174.110 175.328 0.007 0.000 1.133 12 H CA -0.908 55.144 56.048 0.007 0.000 1.216 12 H CB 1.887 31.653 29.762 0.006 0.000 1.497 12 H HN 0.141 nan 8.280 nan 0.000 0.500 13 L N 3.286 124.569 121.223 0.100 0.000 2.321 13 L HA 0.207 4.547 4.340 0.001 0.000 0.272 13 L C 0.174 177.071 176.870 0.045 0.000 1.050 13 L CA -0.197 54.679 54.840 0.060 0.000 0.893 13 L CB 0.409 42.491 42.059 0.038 0.000 1.272 13 L HN 0.581 nan 8.230 nan 0.000 0.435 14 E N 2.494 122.724 120.200 0.050 0.000 2.313 14 E HA 0.479 4.830 4.350 0.001 0.000 0.276 14 E C -1.322 175.283 176.600 0.008 0.000 1.031 14 E CA -0.398 56.022 56.400 0.032 0.000 0.857 14 E CB 1.220 30.958 29.700 0.063 0.000 1.040 14 E HN 0.437 nan 8.360 nan 0.000 0.408 15 V N 4.511 124.412 119.914 -0.021 0.000 2.531 15 V HA 0.275 4.396 4.120 0.001 0.000 0.301 15 V C -0.959 175.131 176.094 -0.008 0.000 1.034 15 V CA -0.871 61.397 62.300 -0.053 0.000 0.865 15 V CB 1.880 33.622 31.823 -0.136 0.000 0.995 15 V HN 0.680 nan 8.190 nan 0.000 0.424 16 N N 2.607 121.307 118.700 -0.001 0.000 2.446 16 N HA 0.464 5.205 4.740 0.001 0.000 0.265 16 N C -0.247 175.251 175.510 -0.020 0.000 0.975 16 N CA -0.347 52.720 53.050 0.030 0.000 0.928 16 N CB 1.335 39.832 38.487 0.017 0.000 1.160 16 N HN 0.681 nan 8.380 nan 0.000 0.495 17 c N 0.946 119.538 118.600 -0.013 0.000 3.098 17 c HA 0.189 4.760 4.570 0.001 0.000 0.265 17 c C -0.147 173.934 174.090 -0.015 0.000 1.572 17 c CA -0.786 55.526 56.329 -0.029 0.000 1.788 17 c CB -1.508 40.974 42.510 -0.047 0.000 2.982 17 c HN 0.676 nan 8.230 nan 0.000 0.532 18 D N 0.667 121.061 120.400 -0.009 0.000 2.341 18 D HA 0.142 4.783 4.640 0.001 0.000 0.245 18 D C 0.540 176.823 176.300 -0.028 0.000 1.106 18 D CA 0.057 54.044 54.000 -0.021 0.000 0.905 18 D CB 0.646 41.423 40.800 -0.039 0.000 1.202 18 D HN 0.021 nan 8.370 nan 0.000 0.426 19 K N 0.915 121.296 120.400 -0.032 0.000 3.016 19 K HA -0.266 4.055 4.320 0.001 0.000 0.262 19 K C -0.183 176.407 176.600 -0.017 0.000 1.043 19 K CA 1.360 57.630 56.287 -0.029 0.000 0.761 19 K CB -1.456 31.021 32.500 -0.038 0.000 1.230 19 K HN 0.778 nan 8.250 nan 0.000 0.485 20 R N 0.053 120.548 120.500 -0.008 0.000 2.748 20 R HA 0.243 4.584 4.340 0.001 0.000 0.395 20 R C -0.007 176.301 176.300 0.013 0.000 1.128 20 R CA 0.056 56.158 56.100 0.003 0.000 1.042 20 R CB 0.046 30.350 30.300 0.007 0.000 1.392 20 R HN 0.229 nan 8.270 nan 0.000 0.582 21 Q N 0.274 120.082 119.800 0.012 0.000 2.264 21 Q HA -0.207 4.134 4.340 0.001 0.000 0.207 21 Q C -0.138 175.886 176.000 0.040 0.000 0.702 21 Q CA 1.575 57.394 55.803 0.026 0.000 1.411 21 Q CB -1.625 27.130 28.738 0.029 0.000 1.717 21 Q HN 0.559 nan 8.270 nan 0.000 0.683 22 L N 0.393 121.638 121.223 0.037 0.000 2.581 22 L HA -0.117 4.224 4.340 0.001 0.000 0.299 22 L C 1.628 178.542 176.870 0.072 0.000 1.261 22 L CA 1.365 56.236 54.840 0.052 0.000 0.866 22 L CB -0.086 42.000 42.059 0.045 0.000 1.113 22 L HN 0.349 nan 8.230 nan 0.000 0.514 23 T N -2.080 112.528 114.554 0.090 0.000 2.969 23 T HA 0.559 4.909 4.350 0.001 0.000 0.250 23 T C 0.305 175.091 174.700 0.143 0.000 1.021 23 T CA 0.266 62.437 62.100 0.119 0.000 1.003 23 T CB 0.603 69.534 68.868 0.104 0.000 1.040 23 T HN 0.740 nan 8.240 nan 0.000 0.492 24 A N 0.932 123.835 122.820 0.138 0.000 2.608 24 A HA 0.641 4.962 4.320 0.001 0.000 0.292 24 A C -1.312 176.380 177.584 0.180 0.000 1.066 24 A CA -1.073 51.073 52.037 0.182 0.000 0.676 24 A CB 0.576 19.654 19.000 0.129 0.000 1.277 24 A HN 0.337 nan 8.150 nan 0.000 0.413 25 L N 2.092 123.473 121.223 0.262 0.000 2.667 25 L HA 0.252 4.592 4.340 0.001 0.000 0.278 25 L C -1.904 175.053 176.870 0.144 0.000 1.217 25 L CA -0.091 54.886 54.840 0.229 0.000 0.935 25 L CB -0.750 41.484 42.059 0.291 0.000 1.193 25 L HN 0.543 nan 8.230 nan 0.000 0.493 26 P HA 0.154 nan 4.420 nan 0.000 0.272 26 P C -2.395 175.004 177.300 0.165 0.000 1.243 26 P CA -0.545 62.636 63.100 0.135 0.000 0.803 26 P CB -0.088 31.688 31.700 0.128 0.000 0.974 27 P HA 0.122 nan 4.420 nan 0.000 0.345 27 P C -0.938 176.513 177.300 0.252 0.000 1.344 27 P CA -0.387 62.820 63.100 0.179 0.000 0.803 27 P CB -0.135 31.631 31.700 0.110 0.000 1.876 28 D N -0.158 120.359 120.400 0.195 0.000 6.160 28 D HA -0.123 4.518 4.640 0.001 0.000 0.233 28 D C -0.605 175.900 176.300 0.342 0.000 1.525 28 D CA 0.762 54.893 54.000 0.218 0.000 0.966 28 D CB -0.892 39.978 40.800 0.115 0.000 1.453 28 D HN 0.064 nan 8.370 nan 0.000 0.842 29 L N 3.755 125.200 121.223 0.371 0.000 2.387 29 L HA 0.496 4.836 4.340 0.001 0.000 0.266 29 L C -1.632 175.409 176.870 0.286 0.000 1.059 29 L CA -2.359 52.622 54.840 0.236 0.000 0.801 29 L CB 0.916 42.919 42.059 -0.093 0.000 1.223 29 L HN 0.232 nan 8.230 nan 0.000 0.456 30 P HA -0.069 nan 4.420 nan 0.000 0.264 30 P C -0.211 177.221 177.300 0.220 0.000 1.179 30 P CA 0.098 63.290 63.100 0.153 0.000 0.763 30 P CB 0.390 32.139 31.700 0.082 0.000 0.806 31 K N 1.686 122.179 120.400 0.156 0.000 2.459 31 K HA -0.005 4.315 4.320 0.001 0.000 0.193 31 K C 0.638 177.306 176.600 0.114 0.000 1.030 31 K CA 1.039 57.405 56.287 0.132 0.000 1.026 31 K CB -0.069 32.465 32.500 0.058 0.000 0.809 31 K HN 0.443 nan 8.250 nan 0.000 0.504 32 D N 0.125 120.583 120.400 0.098 0.000 2.392 32 D HA -0.013 4.628 4.640 0.001 0.000 0.206 32 D C -0.277 176.064 176.300 0.069 0.000 1.046 32 D CA 0.220 54.260 54.000 0.065 0.000 0.865 32 D CB 0.285 41.109 40.800 0.040 0.000 0.969 32 D HN -0.043 nan 8.370 nan 0.000 0.509 33 T N 1.588 116.193 114.554 0.085 0.000 2.276 33 T HA -0.105 4.246 4.350 0.001 0.000 0.202 33 T C 1.636 176.353 174.700 0.029 0.000 1.117 33 T CA 0.833 62.953 62.100 0.032 0.000 1.808 33 T CB 0.158 69.008 68.868 -0.030 0.000 1.045 33 T HN 0.268 nan 8.240 nan 0.000 0.441 34 T N 1.211 115.774 114.554 0.015 0.000 3.010 34 T HA 0.276 4.627 4.350 0.001 0.000 0.252 34 T C 0.705 175.405 174.700 0.000 0.000 1.047 34 T CA 0.111 62.222 62.100 0.017 0.000 1.140 34 T CB 0.256 69.134 68.868 0.017 0.000 0.885 34 T HN 0.530 nan 8.240 nan 0.000 0.464 35 I N 1.262 121.816 120.570 -0.027 0.000 2.530 35 I HA 0.617 4.788 4.170 0.001 0.000 0.297 35 I C -1.475 174.514 176.117 -0.214 0.000 1.011 35 I CA -1.417 59.812 61.300 -0.117 0.000 1.107 35 I CB 2.418 40.361 38.000 -0.095 0.000 1.285 35 I HN 0.094 nan 8.210 nan 0.000 0.436 36 L N 6.055 127.083 121.223 -0.325 0.000 2.406 36 L HA 0.482 4.823 4.340 0.001 0.000 0.272 36 L C -1.175 175.437 176.870 -0.430 0.000 0.980 36 L CA -0.162 54.487 54.840 -0.317 0.000 0.831 36 L CB 1.207 43.122 42.059 -0.239 0.000 1.253 36 L HN 0.457 nan 8.230 nan 0.000 0.406 37 H N 6.997 126.007 119.070 -0.100 0.000 2.541 37 H HA 0.442 4.998 4.556 0.001 0.000 0.316 37 H C -0.091 175.172 175.328 -0.109 0.000 1.043 37 H CA -0.235 55.756 56.048 -0.096 0.000 1.232 37 H CB 2.114 31.829 29.762 -0.077 0.000 1.406 37 H HN 0.656 nan 8.280 nan 0.000 0.469 38 L N 1.956 123.163 121.223 -0.026 0.000 3.122 38 L HA 0.138 4.479 4.340 0.001 0.000 0.274 38 L C 0.543 177.372 176.870 -0.068 0.000 1.222 38 L CA -0.011 54.782 54.840 -0.079 0.000 1.028 38 L CB 0.507 42.453 42.059 -0.188 0.000 1.386 38 L HN 0.315 nan 8.230 nan 0.000 0.578 39 S N 0.432 116.117 115.700 -0.026 0.000 2.572 39 S HA 0.006 4.477 4.470 0.001 0.000 0.267 39 S C 0.959 175.531 174.600 -0.047 0.000 1.361 39 S CA -0.121 58.056 58.200 -0.037 0.000 1.009 39 S CB 0.447 63.636 63.200 -0.019 0.000 0.888 39 S HN 0.441 nan 8.310 nan 0.000 0.553 40 E N -1.211 118.956 120.200 -0.055 0.000 3.426 40 E HA -0.286 4.065 4.350 0.001 0.000 0.291 40 E C -0.064 176.507 176.600 -0.049 0.000 0.898 40 E CA 0.655 57.021 56.400 -0.058 0.000 0.970 40 E CB -1.399 28.268 29.700 -0.055 0.000 1.489 40 E HN 0.499 nan 8.360 nan 0.000 0.461 41 N N 0.202 118.873 118.700 -0.049 0.000 2.381 41 N HA 0.426 5.167 4.740 0.001 0.000 0.289 41 N C 0.065 175.556 175.510 -0.031 0.000 1.288 41 N CA -0.080 52.954 53.050 -0.026 0.000 0.960 41 N CB 0.365 38.841 38.487 -0.018 0.000 1.116 41 N HN -0.069 nan 8.380 nan 0.000 0.557 42 L N 1.384 122.618 121.223 0.018 0.000 2.366 42 L HA 0.362 4.703 4.340 0.001 0.000 0.266 42 L C 0.780 177.735 176.870 0.141 0.000 1.010 42 L CA 0.072 54.950 54.840 0.063 0.000 0.879 42 L CB 1.086 43.252 42.059 0.179 0.000 1.228 42 L HN 0.397 nan 8.230 nan 0.000 0.439 43 L N 1.161 122.425 121.223 0.069 0.000 2.624 43 L HA 0.210 4.551 4.340 0.001 0.000 0.222 43 L C 0.726 177.765 176.870 0.283 0.000 1.046 43 L CA -0.046 54.895 54.840 0.169 0.000 0.872 43 L CB -0.016 42.106 42.059 0.106 0.000 1.190 43 L HN 0.519 nan 8.230 nan 0.000 0.487 44 Y N 0.485 120.816 120.300 0.051 0.000 4.118 44 Y HA -0.351 4.200 4.550 0.001 0.000 0.350 44 Y C 0.801 176.741 175.900 0.067 0.000 1.090 44 Y CA 1.372 59.501 58.100 0.049 0.000 2.216 44 Y CB -1.639 36.845 38.460 0.040 0.000 0.986 44 Y HN 0.512 nan 8.280 nan 0.000 0.484 45 T N -3.580 111.105 114.554 0.218 0.000 2.840 45 T HA 0.628 4.979 4.350 0.001 0.000 0.317 45 T C -1.147 173.725 174.700 0.285 0.000 1.401 45 T CA -0.443 61.775 62.100 0.197 0.000 1.028 45 T CB 2.658 71.620 68.868 0.157 0.000 1.317 45 T HN 0.338 nan 8.240 nan 0.000 0.495 46 F N -0.143 119.832 119.950 0.041 0.000 2.831 46 F HA 0.772 5.300 4.527 0.001 0.000 0.318 46 F C -1.394 174.424 175.800 0.030 0.000 1.174 46 F CA -0.513 57.507 58.000 0.034 0.000 0.918 46 F CB 2.024 41.038 39.000 0.024 0.000 1.364 46 F HN 0.876 nan 8.300 nan 0.000 0.475 47 S N 2.625 117.928 115.700 -0.662 0.000 2.609 47 S HA 0.372 4.842 4.470 0.001 0.000 0.250 47 S C 0.482 174.836 174.600 -0.410 0.000 1.112 47 S CA -0.620 57.368 58.200 -0.353 0.000 1.102 47 S CB 0.293 63.339 63.200 -0.257 0.000 1.124 47 S HN 0.699 nan 8.310 nan 0.000 0.460 48 L N 3.174 124.359 121.223 -0.063 0.000 2.211 48 L HA -0.209 4.132 4.340 0.001 0.000 0.216 48 L C 2.837 179.707 176.870 0.001 0.000 1.092 48 L CA 1.899 56.778 54.840 0.064 0.000 0.767 48 L CB -0.781 41.345 42.059 0.112 0.000 0.894 48 L HN 0.763 nan 8.230 nan 0.000 0.437 49 A N 0.447 123.237 122.820 -0.050 0.000 1.940 49 A HA -0.222 4.099 4.320 0.001 0.000 0.219 49 A C 2.386 179.945 177.584 -0.042 0.000 1.176 49 A CA 2.176 54.191 52.037 -0.037 0.000 0.631 49 A CB -0.976 17.996 19.000 -0.047 0.000 0.814 49 A HN 0.557 nan 8.150 nan 0.000 0.446 50 T N -2.157 112.339 114.554 -0.097 0.000 3.155 50 T HA 0.095 4.446 4.350 0.001 0.000 0.264 50 T C 1.283 176.025 174.700 0.070 0.000 1.160 50 T CA 1.130 63.194 62.100 -0.060 0.000 1.075 50 T CB -0.385 68.391 68.868 -0.154 0.000 0.921 50 T HN 0.347 nan 8.240 nan 0.000 0.533 51 L N -0.646 120.645 121.223 0.113 0.000 2.585 51 L HA 0.361 4.702 4.340 0.001 0.000 0.226 51 L C 2.510 179.497 176.870 0.195 0.000 1.113 51 L CA -0.042 54.972 54.840 0.291 0.000 0.876 51 L CB -0.356 41.864 42.059 0.268 0.000 1.072 51 L HN 0.248 nan 8.230 nan 0.000 0.468 52 M N 0.403 120.034 119.600 0.052 0.000 2.195 52 M HA -0.178 4.303 4.480 0.001 0.000 0.260 52 M C -0.437 175.801 176.300 -0.103 0.000 1.066 52 M CA 2.039 57.334 55.300 -0.009 0.000 1.089 52 M CB -1.385 31.200 32.600 -0.025 0.000 1.377 52 M HN 0.095 nan 8.290 nan 0.000 0.411 53 P HA -0.150 nan 4.420 nan 0.000 0.221 53 P C -0.311 176.619 177.300 -0.617 0.000 1.145 53 P CA 1.201 64.008 63.100 -0.487 0.000 0.795 53 P CB -0.180 31.095 31.700 -0.708 0.000 0.775 54 Y N -0.389 119.920 120.300 0.015 0.000 2.821 54 Y HA 0.135 4.686 4.550 0.001 0.000 0.331 54 Y C 1.621 177.526 175.900 0.008 0.000 1.251 54 Y CA -0.411 57.697 58.100 0.013 0.000 1.494 54 Y CB -0.736 37.735 38.460 0.018 0.000 1.493 54 Y HN -0.068 nan 8.280 nan 0.000 0.496 55 T N -2.561 112.014 114.554 0.034 0.000 3.155 55 T HA -0.058 4.293 4.350 0.001 0.000 0.264 55 T C 1.541 176.264 174.700 0.039 0.000 1.160 55 T CA 0.753 62.868 62.100 0.025 0.000 1.075 55 T CB 0.049 68.912 68.868 -0.008 0.000 0.921 55 T HN 0.377 nan 8.240 nan 0.000 0.533 56 R N -0.325 120.214 120.500 0.065 0.000 2.404 56 R HA 0.323 4.663 4.340 0.001 0.000 0.237 56 R C 0.226 176.552 176.300 0.043 0.000 0.907 56 R CA -0.420 55.704 56.100 0.041 0.000 1.063 56 R CB -0.344 29.978 30.300 0.036 0.000 1.134 56 R HN 0.337 nan 8.270 nan 0.000 0.529 57 L N 2.630 123.900 121.223 0.077 0.000 2.825 57 L HA -0.084 4.256 4.340 0.001 0.000 0.278 57 L C 1.412 178.303 176.870 0.034 0.000 1.125 57 L CA 1.083 55.958 54.840 0.059 0.000 1.023 57 L CB 0.252 42.367 42.059 0.093 0.000 1.377 57 L HN -0.002 nan 8.230 nan 0.000 0.471 58 T N 3.268 117.835 114.554 0.022 0.000 3.044 58 T HA 0.062 4.413 4.350 0.001 0.000 0.255 58 T C 0.500 175.211 174.700 0.020 0.000 1.073 58 T CA 0.789 62.904 62.100 0.025 0.000 1.125 58 T CB 0.096 68.985 68.868 0.035 0.000 0.908 58 T HN 0.710 nan 8.240 nan 0.000 0.480 59 Q N 0.404 120.201 119.800 -0.005 0.000 2.315 59 Q HA 0.582 4.923 4.340 0.001 0.000 0.273 59 Q C -2.241 173.701 176.000 -0.096 0.000 1.053 59 Q CA -0.970 54.811 55.803 -0.037 0.000 0.817 59 Q CB 1.903 30.622 28.738 -0.032 0.000 1.326 59 Q HN 0.317 nan 8.270 nan 0.000 0.423 60 L N 3.281 124.452 121.223 -0.087 0.000 2.410 60 L HA 0.620 4.960 4.340 0.001 0.000 0.270 60 L C -1.855 174.945 176.870 -0.116 0.000 0.983 60 L CA -0.211 54.557 54.840 -0.119 0.000 0.822 60 L CB 2.255 44.275 42.059 -0.066 0.000 1.285 60 L HN 0.707 nan 8.230 nan 0.000 0.409 61 N N 5.879 124.491 118.700 -0.147 0.000 2.442 61 N HA 0.450 5.190 4.740 0.001 0.000 0.274 61 N C -0.863 174.574 175.510 -0.122 0.000 1.002 61 N CA -0.244 52.757 53.050 -0.081 0.000 0.910 61 N CB 2.036 40.547 38.487 0.041 0.000 1.244 61 N HN 0.637 nan 8.380 nan 0.000 0.492 62 L N 1.885 123.028 121.223 -0.133 0.000 3.209 62 L HA 0.191 4.532 4.340 0.001 0.000 0.279 62 L C 0.079 176.884 176.870 -0.109 0.000 1.301 62 L CA -0.505 54.221 54.840 -0.190 0.000 1.004 62 L CB 0.088 41.976 42.059 -0.285 0.000 1.402 62 L HN 0.415 nan 8.230 nan 0.000 0.577 63 D N 0.815 121.182 120.400 -0.055 0.000 2.302 63 D HA 0.163 4.804 4.640 0.001 0.000 0.248 63 D C 0.144 176.437 176.300 -0.012 0.000 1.094 63 D CA -0.454 53.541 54.000 -0.007 0.000 0.897 63 D CB 0.992 41.814 40.800 0.036 0.000 1.200 63 D HN 0.116 nan 8.370 nan 0.000 0.429 64 R N 0.893 121.400 120.500 0.011 0.000 3.322 64 R HA -0.127 4.213 4.340 0.001 0.000 0.266 64 R C -0.376 175.870 176.300 -0.089 0.000 1.072 64 R CA 0.240 56.319 56.100 -0.035 0.000 0.715 64 R CB -2.688 27.581 30.300 -0.053 0.000 1.199 64 R HN 0.554 nan 8.270 nan 0.000 0.421 65 C N 0.157 119.389 119.300 -0.114 0.000 3.115 65 C HA 0.153 4.614 4.460 0.001 0.000 0.277 65 C C 1.132 175.946 174.990 -0.292 0.000 1.460 65 C CA -0.354 58.564 59.018 -0.168 0.000 1.789 65 C CB 0.121 27.777 27.740 -0.140 0.000 2.674 65 C HN 0.612 nan 8.230 nan 0.000 0.582 66 E N -0.202 119.810 120.200 -0.314 0.000 3.680 66 E HA -0.219 4.132 4.350 0.001 0.000 0.309 66 E C 0.184 176.608 176.600 -0.294 0.000 0.793 66 E CA 0.626 56.742 56.400 -0.475 0.000 1.083 66 E CB -1.658 27.259 29.700 -1.306 0.000 1.548 66 E HN 0.699 nan 8.360 nan 0.000 0.456 67 L N 1.568 122.696 121.223 -0.159 0.000 2.720 67 L HA -0.119 4.222 4.340 0.001 0.000 0.289 67 L C 1.786 178.661 176.870 0.009 0.000 1.232 67 L CA 1.759 56.581 54.840 -0.030 0.000 0.915 67 L CB -0.360 41.695 42.059 -0.007 0.000 1.184 67 L HN 0.251 nan 8.230 nan 0.000 0.491 68 T N -1.130 113.461 114.554 0.063 0.000 3.004 68 T HA 0.271 4.622 4.350 0.001 0.000 0.266 68 T C 0.338 175.078 174.700 0.068 0.000 0.986 68 T CA -0.333 61.809 62.100 0.070 0.000 0.902 68 T CB 0.518 69.450 68.868 0.106 0.000 1.118 68 T HN 0.509 nan 8.240 nan 0.000 0.522 69 K N 0.565 121.012 120.400 0.078 0.000 2.557 69 K HA 0.616 4.937 4.320 0.001 0.000 0.257 69 K C -2.401 174.251 176.600 0.088 0.000 0.933 69 K CA -0.757 55.573 56.287 0.072 0.000 0.820 69 K CB 2.638 35.180 32.500 0.069 0.000 1.330 69 K HN 0.054 nan 8.250 nan 0.000 0.432 70 L N 3.001 124.270 121.223 0.077 0.000 2.427 70 L HA 0.363 4.704 4.340 0.001 0.000 0.264 70 L C -1.083 175.830 176.870 0.072 0.000 0.989 70 L CA -0.164 54.736 54.840 0.100 0.000 0.865 70 L CB 1.542 43.660 42.059 0.097 0.000 1.209 70 L HN 0.565 nan 8.230 nan 0.000 0.430 71 Q N 2.551 122.385 119.800 0.057 0.000 2.311 71 Q HA 0.430 4.771 4.340 0.001 0.000 0.272 71 Q C -0.734 175.281 176.000 0.026 0.000 1.012 71 Q CA 0.253 56.070 55.803 0.023 0.000 0.891 71 Q CB 1.311 30.043 28.738 -0.010 0.000 1.201 71 Q HN 0.540 nan 8.270 nan 0.000 0.391 72 V N 4.261 124.187 119.914 0.021 0.000 2.276 72 V HA 0.273 4.393 4.120 0.001 0.000 0.268 72 V C -0.502 175.598 176.094 0.010 0.000 1.032 72 V CA -0.544 61.770 62.300 0.024 0.000 0.810 72 V CB 0.549 32.388 31.823 0.028 0.000 1.060 72 V HN 0.752 nan 8.190 nan 0.000 0.446 73 D N 1.845 122.245 120.400 0.001 0.000 2.627 73 D HA 0.614 5.255 4.640 0.001 0.000 0.259 73 D C 1.052 177.351 176.300 -0.001 0.000 1.164 73 D CA 0.402 54.400 54.000 -0.004 0.000 1.087 73 D CB 1.692 42.483 40.800 -0.016 0.000 1.217 73 D HN 0.535 nan 8.370 nan 0.000 0.630 74 G N 0.084 108.881 108.800 -0.005 0.000 2.629 74 G HA2 -0.229 3.732 3.960 0.001 0.000 0.335 74 G HA3 -0.229 3.732 3.960 0.001 0.000 0.335 74 G C 0.105 175.007 174.900 0.004 0.000 1.347 74 G CA 1.080 46.178 45.100 -0.003 0.000 0.979 74 G HN 0.755 nan 8.290 nan 0.000 0.534 75 T N -1.355 113.204 114.554 0.008 0.000 3.047 75 T HA 0.505 4.856 4.350 0.001 0.000 0.340 75 T C -0.995 173.717 174.700 0.021 0.000 1.421 75 T CA -0.455 61.654 62.100 0.014 0.000 1.090 75 T CB 0.886 69.759 68.868 0.008 0.000 1.292 75 T HN 0.883 nan 8.240 nan 0.000 0.480 76 L N 6.642 127.882 121.223 0.029 0.000 2.426 76 L HA 0.336 4.677 4.340 0.001 0.000 0.255 76 L C -1.609 175.278 176.870 0.029 0.000 1.080 76 L CA -2.067 52.795 54.840 0.037 0.000 0.960 76 L CB 1.370 43.460 42.059 0.052 0.000 1.326 76 L HN 0.520 nan 8.230 nan 0.000 0.441 77 P HA -0.282 nan 4.420 nan 0.000 0.226 77 P C 1.268 178.578 177.300 0.016 0.000 1.154 77 P CA 1.596 64.705 63.100 0.016 0.000 0.918 77 P CB 0.162 31.869 31.700 0.012 0.000 0.790 78 V N -5.996 113.930 119.914 0.020 0.000 3.380 78 V HA 0.266 4.386 4.120 0.001 0.000 0.307 78 V C 0.619 176.727 176.094 0.022 0.000 1.434 78 V CA -0.569 61.742 62.300 0.019 0.000 1.075 78 V CB -0.805 31.027 31.823 0.014 0.000 0.954 78 V HN -0.093 nan 8.190 nan 0.000 0.444 79 L N 2.933 124.173 121.223 0.027 0.000 2.562 79 L HA 0.570 4.911 4.340 0.001 0.000 0.271 79 L C 1.362 178.246 176.870 0.024 0.000 1.167 79 L CA 1.263 56.119 54.840 0.027 0.000 0.917 79 L CB 0.934 43.013 42.059 0.032 0.000 1.187 79 L HN 0.236 nan 8.230 nan 0.000 0.482 80 G N 2.640 111.454 108.800 0.024 0.000 2.762 80 G HA2 0.060 4.020 3.960 0.001 0.000 0.209 80 G HA3 0.060 4.020 3.960 0.001 0.000 0.209 80 G C 0.269 175.185 174.900 0.026 0.000 1.134 80 G CA 0.199 45.314 45.100 0.025 0.000 0.781 80 G HN 0.538 nan 8.290 nan 0.000 0.528 81 T N 0.894 115.460 114.554 0.020 0.000 2.809 81 T HA 0.544 4.895 4.350 0.001 0.000 0.284 81 T C -1.598 173.103 174.700 0.003 0.000 0.992 81 T CA -0.303 61.806 62.100 0.016 0.000 0.957 81 T CB 2.331 71.205 68.868 0.010 0.000 0.942 81 T HN 0.034 nan 8.240 nan 0.000 0.439 82 L N 3.807 125.034 121.223 0.007 0.000 2.377 82 L HA 0.536 4.876 4.340 0.001 0.000 0.270 82 L C -1.190 175.673 176.870 -0.012 0.000 0.991 82 L CA -0.527 54.311 54.840 -0.003 0.000 0.851 82 L CB 1.316 43.380 42.059 0.009 0.000 1.218 82 L HN 0.476 nan 8.230 nan 0.000 0.420 83 D N 4.566 124.948 120.400 -0.030 0.000 2.274 83 D HA 0.351 4.992 4.640 0.001 0.000 0.239 83 D C 0.080 176.355 176.300 -0.041 0.000 1.104 83 D CA 0.040 54.017 54.000 -0.038 0.000 0.840 83 D CB 1.269 42.047 40.800 -0.037 0.000 1.100 83 D HN 0.643 nan 8.370 nan 0.000 0.477 84 L N 2.495 123.697 121.223 -0.036 0.000 3.184 84 L HA 0.111 4.452 4.340 0.001 0.000 0.283 84 L C 0.839 177.694 176.870 -0.024 0.000 1.218 84 L CA -0.278 54.544 54.840 -0.030 0.000 1.028 84 L CB 0.388 42.436 42.059 -0.018 0.000 1.400 84 L HN 0.310 nan 8.230 nan 0.000 0.591 85 S N -1.103 114.572 115.700 -0.042 0.000 2.572 85 S HA -0.015 4.455 4.470 0.001 0.000 0.267 85 S C 0.582 175.197 174.600 0.024 0.000 1.361 85 S CA -0.080 58.075 58.200 -0.075 0.000 1.009 85 S CB 0.088 63.192 63.200 -0.160 0.000 0.888 85 S HN 0.445 nan 8.310 nan 0.000 0.553 86 H N 0.383 119.539 119.070 0.144 0.000 2.592 86 H HA -0.110 4.447 4.556 0.001 0.000 0.323 86 H C -0.170 175.159 175.328 0.002 0.000 1.117 86 H CA 0.967 57.053 56.048 0.063 0.000 1.120 86 H CB -2.118 27.632 29.762 -0.019 0.000 1.561 86 H HN 0.629 nan 8.280 nan 0.000 0.409 87 N N 0.014 118.778 118.700 0.107 0.000 3.167 87 N HA 0.234 4.975 4.740 0.001 0.000 0.323 87 N C 0.728 176.257 175.510 0.032 0.000 1.478 87 N CA -0.607 52.461 53.050 0.030 0.000 0.753 87 N CB 0.969 39.457 38.487 0.002 0.000 1.721 87 N HN 0.131 nan 8.380 nan 0.000 0.618 88 Q N 0.855 120.658 119.800 0.006 0.000 2.165 88 Q HA 0.361 4.702 4.340 0.001 0.000 0.245 88 Q C -0.501 175.515 176.000 0.027 0.000 0.841 88 Q CA -0.243 55.573 55.803 0.021 0.000 1.078 88 Q CB 0.232 28.981 28.738 0.017 0.000 1.169 88 Q HN 0.431 nan 8.270 nan 0.000 0.475 89 L N 1.560 122.796 121.223 0.023 0.000 2.534 89 L HA -0.044 4.297 4.340 0.001 0.000 0.271 89 L C 1.646 178.529 176.870 0.020 0.000 1.178 89 L CA 0.366 55.220 54.840 0.023 0.000 0.907 89 L CB 0.395 42.465 42.059 0.018 0.000 1.164 89 L HN 0.140 nan 8.230 nan 0.000 0.482 90 Q N 1.561 121.375 119.800 0.023 0.000 2.172 90 Q HA -0.024 4.316 4.340 0.001 0.000 0.200 90 Q C -0.003 176.004 176.000 0.010 0.000 0.964 90 Q CA 0.844 56.658 55.803 0.018 0.000 0.855 90 Q CB 0.264 29.015 28.738 0.021 0.000 0.918 90 Q HN 0.806 nan 8.270 nan 0.000 0.444 91 S N -0.107 115.599 115.700 0.012 0.000 2.548 91 S HA 0.415 4.886 4.470 0.001 0.000 0.276 91 S C -0.929 173.675 174.600 0.007 0.000 1.129 91 S CA -0.985 57.218 58.200 0.006 0.000 0.931 91 S CB 1.775 64.980 63.200 0.008 0.000 1.068 91 S HN 0.168 nan 8.310 nan 0.000 0.480 92 L N 4.517 125.740 121.223 -0.000 0.000 2.534 92 L HA 0.356 4.697 4.340 0.001 0.000 0.271 92 L C -2.015 174.858 176.870 0.005 0.000 1.178 92 L CA -0.717 54.122 54.840 -0.001 0.000 0.907 92 L CB 0.064 42.117 42.059 -0.010 0.000 1.164 92 L HN 0.519 nan 8.230 nan 0.000 0.482 93 P HA 0.137 nan 4.420 nan 0.000 0.276 93 P C -1.005 176.302 177.300 0.012 0.000 1.244 93 P CA -0.509 62.600 63.100 0.016 0.000 0.801 93 P CB 0.892 32.607 31.700 0.026 0.000 1.006 94 L N 2.941 124.171 121.223 0.011 0.000 2.356 94 L HA 0.174 4.514 4.340 0.001 0.000 0.282 94 L C 1.772 178.649 176.870 0.012 0.000 1.132 94 L CA -0.312 54.533 54.840 0.008 0.000 0.923 94 L CB -0.114 41.949 42.059 0.006 0.000 1.278 94 L HN 0.336 nan 8.230 nan 0.000 0.436 95 L N 2.209 123.439 121.223 0.012 0.000 2.179 95 L HA -0.025 4.315 4.340 0.001 0.000 0.208 95 L C 2.529 179.407 176.870 0.013 0.000 1.096 95 L CA 0.941 55.791 54.840 0.016 0.000 0.779 95 L CB -0.515 41.554 42.059 0.017 0.000 0.922 95 L HN 0.823 nan 8.230 nan 0.000 0.443 96 G N 0.302 109.107 108.800 0.008 0.000 2.853 96 G HA2 -0.423 3.538 3.960 0.001 0.000 0.234 96 G HA3 -0.423 3.538 3.960 0.001 0.000 0.234 96 G C 1.359 176.264 174.900 0.008 0.000 1.198 96 G CA 1.368 46.471 45.100 0.006 0.000 0.767 96 G HN 0.401 nan 8.290 nan 0.000 0.657 97 Q N -1.000 118.805 119.800 0.007 0.000 2.077 97 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 97 Q C 2.940 178.945 176.000 0.009 0.000 0.989 97 Q CA 2.094 57.901 55.803 0.007 0.000 0.853 97 Q CB -0.375 28.366 28.738 0.006 0.000 0.907 97 Q HN 0.541 nan 8.270 nan 0.000 0.418 98 T N 0.458 115.020 114.554 0.013 0.000 2.985 98 T HA 0.061 4.412 4.350 0.001 0.000 0.266 98 T C 0.867 175.580 174.700 0.021 0.000 1.076 98 T CA 0.662 62.772 62.100 0.017 0.000 1.135 98 T CB 0.192 69.073 68.868 0.022 0.000 0.890 98 T HN 0.101 nan 8.240 nan 0.000 0.480 99 L N 2.407 123.642 121.223 0.020 0.000 2.935 99 L HA 0.250 4.590 4.340 0.001 0.000 0.243 99 L C -1.432 175.449 176.870 0.017 0.000 1.313 99 L CA -1.541 53.312 54.840 0.022 0.000 0.969 99 L CB 0.830 42.904 42.059 0.026 0.000 1.320 99 L HN -0.022 nan 8.230 nan 0.000 0.511 100 P HA -0.241 nan 4.420 nan 0.000 0.218 100 P C 1.065 178.371 177.300 0.011 0.000 1.146 100 P CA 1.411 64.518 63.100 0.011 0.000 0.820 100 P CB 0.432 32.137 31.700 0.009 0.000 0.778 101 A N -1.414 121.415 122.820 0.014 0.000 2.345 101 A HA 0.197 4.518 4.320 0.001 0.000 0.225 101 A C 0.832 178.426 177.584 0.017 0.000 1.243 101 A CA -0.358 51.688 52.037 0.015 0.000 0.875 101 A CB -0.802 18.208 19.000 0.016 0.000 0.929 101 A HN 0.122 nan 8.150 nan 0.000 0.502 102 L N 1.284 122.517 121.223 0.017 0.000 2.513 102 L HA 0.178 4.518 4.340 0.001 0.000 0.272 102 L C 1.627 178.509 176.870 0.019 0.000 1.187 102 L CA 1.615 56.467 54.840 0.019 0.000 0.895 102 L CB 0.921 42.991 42.059 0.019 0.000 1.147 102 L HN 0.394 nan 8.230 nan 0.000 0.483 103 T N 0.646 115.215 114.554 0.024 0.000 2.959 103 T HA 0.286 4.637 4.350 0.001 0.000 0.254 103 T C 0.163 174.886 174.700 0.037 0.000 1.003 103 T CA 0.001 62.117 62.100 0.025 0.000 0.950 103 T CB 0.189 69.074 68.868 0.028 0.000 1.090 103 T HN 0.182 nan 8.240 nan 0.000 0.503 104 V N 2.252 122.196 119.914 0.050 0.000 2.525 104 V HA 0.720 4.841 4.120 0.001 0.000 0.299 104 V C -1.469 174.673 176.094 0.081 0.000 1.034 104 V CA -0.974 61.378 62.300 0.087 0.000 0.863 104 V CB 1.771 33.652 31.823 0.097 0.000 0.999 104 V HN 0.396 nan 8.190 nan 0.000 0.423 105 L N 4.086 125.374 121.223 0.109 0.000 2.376 105 L HA 0.783 5.123 4.340 0.001 0.000 0.275 105 L C -1.183 175.772 176.870 0.142 0.000 0.987 105 L CA 0.048 54.937 54.840 0.082 0.000 0.828 105 L CB 1.745 43.828 42.059 0.039 0.000 1.249 105 L HN 0.708 nan 8.230 nan 0.000 0.409 106 D N 3.733 124.177 120.400 0.073 0.000 2.505 106 D HA 0.396 5.037 4.640 0.001 0.000 0.250 106 D C -0.539 175.749 176.300 -0.021 0.000 1.164 106 D CA -0.135 53.889 54.000 0.040 0.000 0.870 106 D CB 1.714 42.460 40.800 -0.090 0.000 1.160 106 D HN 0.298 nan 8.370 nan 0.000 0.549 107 V N 2.227 122.123 119.914 -0.030 0.000 3.070 107 V HA 0.182 4.303 4.120 0.001 0.000 0.345 107 V C 0.893 176.919 176.094 -0.114 0.000 1.403 107 V CA -0.351 61.917 62.300 -0.054 0.000 1.155 107 V CB 0.241 32.042 31.823 -0.036 0.000 1.140 107 V HN 0.453 nan 8.190 nan 0.000 0.505 108 S N 0.811 116.400 115.700 -0.185 0.000 2.563 108 S HA 0.365 4.836 4.470 0.001 0.000 0.284 108 S C 0.147 174.539 174.600 -0.348 0.000 1.331 108 S CA 0.068 58.014 58.200 -0.422 0.000 1.047 108 S CB -0.197 62.646 63.200 -0.594 0.000 0.859 108 S HN 0.506 nan 8.310 nan 0.000 0.514 109 F N 1.175 121.037 119.950 -0.147 0.000 2.695 109 F HA -0.245 4.282 4.527 0.001 0.000 0.305 109 F C 0.265 176.038 175.800 -0.045 0.000 1.044 109 F CA -0.093 57.851 58.000 -0.094 0.000 1.049 109 F CB -1.817 37.105 39.000 -0.130 0.000 1.267 109 F HN 0.518 nan 8.300 nan 0.000 0.828 110 N N -0.103 118.640 118.700 0.072 0.000 3.600 110 N HA 0.576 5.317 4.740 0.001 0.000 0.351 110 N C 0.504 176.039 175.510 0.041 0.000 1.614 110 N CA -0.986 52.095 53.050 0.053 0.000 0.664 110 N CB 0.656 39.150 38.487 0.012 0.000 2.485 110 N HN 0.122 nan 8.380 nan 0.000 0.629 111 R N 0.391 120.904 120.500 0.023 0.000 2.565 111 R HA 0.376 4.717 4.340 0.001 0.000 0.347 111 R C -0.645 175.658 176.300 0.005 0.000 1.010 111 R CA -0.303 55.809 56.100 0.019 0.000 1.126 111 R CB -0.557 29.758 30.300 0.025 0.000 1.331 111 R HN 0.459 nan 8.270 nan 0.000 0.552 112 L N 1.713 122.932 121.223 -0.007 0.000 2.640 112 L HA -0.088 4.252 4.340 0.001 0.000 0.280 112 L C 1.448 178.307 176.870 -0.019 0.000 1.229 112 L CA 0.667 55.498 54.840 -0.016 0.000 0.919 112 L CB 0.357 42.398 42.059 -0.030 0.000 1.168 112 L HN 0.157 nan 8.230 nan 0.000 0.496 113 T N -2.465 112.080 114.554 -0.014 0.000 2.990 113 T HA 0.152 4.503 4.350 0.001 0.000 0.249 113 T C 0.537 175.225 174.700 -0.020 0.000 1.039 113 T CA 0.313 62.404 62.100 -0.016 0.000 1.036 113 T CB 0.395 69.257 68.868 -0.009 0.000 0.994 113 T HN 0.648 nan 8.240 nan 0.000 0.489 114 S N 0.332 116.020 115.700 -0.019 0.000 2.587 114 S HA 0.645 5.116 4.470 0.001 0.000 0.269 114 S C -1.889 172.699 174.600 -0.021 0.000 1.154 114 S CA -1.188 56.999 58.200 -0.021 0.000 0.824 114 S CB 1.052 64.242 63.200 -0.017 0.000 1.118 114 S HN 0.242 nan 8.310 nan 0.000 0.462 115 L N 2.326 123.536 121.223 -0.023 0.000 2.319 115 L HA 0.550 4.890 4.340 0.001 0.000 0.281 115 L C -2.198 174.662 176.870 -0.016 0.000 1.005 115 L CA -2.131 52.697 54.840 -0.021 0.000 0.828 115 L CB 1.893 43.936 42.059 -0.027 0.000 1.227 115 L HN 0.584 nan 8.230 nan 0.000 0.415 116 P HA -0.029 nan 4.420 nan 0.000 0.268 116 P C -0.326 176.968 177.300 -0.010 0.000 1.208 116 P CA -0.532 62.562 63.100 -0.010 0.000 0.777 116 P CB 1.134 32.830 31.700 -0.006 0.000 0.875 117 L N 1.831 123.049 121.223 -0.009 0.000 2.483 117 L HA 0.289 4.630 4.340 0.001 0.000 0.275 117 L C 1.480 178.346 176.870 -0.008 0.000 1.220 117 L CA 1.564 56.398 54.840 -0.009 0.000 0.833 117 L CB -0.898 41.156 42.059 -0.008 0.000 1.102 117 L HN 0.817 nan 8.230 nan 0.000 0.490 118 G N 2.804 111.599 108.800 -0.009 0.000 2.233 118 G HA2 -0.318 3.643 3.960 0.001 0.000 0.270 118 G HA3 -0.318 3.643 3.960 0.001 0.000 0.270 118 G C 1.017 175.912 174.900 -0.007 0.000 1.011 118 G CA 0.871 45.966 45.100 -0.008 0.000 0.762 118 G HN 1.422 nan 8.290 nan 0.000 0.511 119 A N -0.744 122.070 122.820 -0.010 0.000 1.940 119 A HA 0.133 4.454 4.320 0.001 0.000 0.219 119 A C 2.263 179.841 177.584 -0.009 0.000 1.176 119 A CA 1.745 53.776 52.037 -0.009 0.000 0.631 119 A CB -0.166 18.826 19.000 -0.013 0.000 0.814 119 A HN 0.868 nan 8.150 nan 0.000 0.446 120 L N -0.947 120.270 121.223 -0.011 0.000 2.607 120 L HA 0.111 4.452 4.340 0.001 0.000 0.228 120 L C 0.406 177.271 176.870 -0.008 0.000 1.123 120 L CA -0.568 54.265 54.840 -0.011 0.000 0.890 120 L CB -0.196 41.853 42.059 -0.017 0.000 1.103 120 L HN 0.183 nan 8.230 nan 0.000 0.468 121 R N 1.392 121.888 120.500 -0.006 0.000 2.500 121 R HA -0.019 4.322 4.340 0.001 0.000 0.281 121 R C 1.185 177.484 176.300 -0.002 0.000 0.953 121 R CA 1.155 57.252 56.100 -0.005 0.000 1.108 121 R CB -0.225 30.073 30.300 -0.003 0.000 0.901 121 R HN 0.449 nan 8.270 nan 0.000 0.410 122 G N 2.231 111.030 108.800 -0.002 0.000 2.176 122 G HA2 -0.261 3.700 3.960 0.001 0.000 0.253 122 G HA3 -0.261 3.700 3.960 0.001 0.000 0.253 122 G C 0.348 175.248 174.900 0.001 0.000 0.979 122 G CA 0.088 45.188 45.100 0.000 0.000 0.641 122 G HN 0.519 nan 8.290 nan 0.000 0.530 123 L N 1.340 122.562 121.223 -0.001 0.000 3.094 123 L HA 0.411 4.751 4.340 0.001 0.000 0.254 123 L C 2.318 179.187 176.870 -0.003 0.000 1.298 123 L CA 0.116 54.956 54.840 -0.000 0.000 1.050 123 L CB 0.071 42.129 42.059 -0.002 0.000 1.420 123 L HN 0.189 nan 8.230 nan 0.000 0.548 124 G N 0.228 109.027 108.800 -0.002 0.000 2.597 124 G HA2 -0.279 3.681 3.960 0.001 0.000 0.222 124 G HA3 -0.279 3.681 3.960 0.001 0.000 0.222 124 G C 1.324 176.223 174.900 -0.002 0.000 1.135 124 G CA 0.735 45.833 45.100 -0.003 0.000 0.759 124 G HN 0.380 nan 8.290 nan 0.000 0.595 125 E N -0.162 120.039 120.200 0.002 0.000 2.472 125 E HA 0.026 4.377 4.350 0.001 0.000 0.200 125 E C 0.955 177.558 176.600 0.004 0.000 1.046 125 E CA -0.305 56.098 56.400 0.004 0.000 0.871 125 E CB -0.301 29.404 29.700 0.008 0.000 0.806 125 E HN 0.349 nan 8.360 nan 0.000 0.533 126 L N 1.455 122.678 121.223 -0.001 0.000 2.601 126 L HA -0.132 4.209 4.340 0.001 0.000 0.277 126 L C 1.067 177.931 176.870 -0.011 0.000 1.219 126 L CA 0.980 55.817 54.840 -0.004 0.000 0.915 126 L CB 0.471 42.523 42.059 -0.012 0.000 1.160 126 L HN -0.053 nan 8.230 nan 0.000 0.494 127 Q N 2.302 122.098 119.800 -0.006 0.000 2.477 127 Q HA 0.261 4.601 4.340 0.001 0.000 0.252 127 Q C -0.399 175.576 176.000 -0.041 0.000 0.869 127 Q CA 0.204 55.999 55.803 -0.014 0.000 0.969 127 Q CB 0.710 29.453 28.738 0.007 0.000 1.144 127 Q HN 0.680 nan 8.270 nan 0.000 0.577 128 E N 0.905 121.088 120.200 -0.028 0.000 2.199 128 E HA 0.465 4.816 4.350 0.001 0.000 0.265 128 E C -1.749 174.765 176.600 -0.143 0.000 0.882 128 E CA -0.559 55.775 56.400 -0.111 0.000 0.759 128 E CB 2.346 32.120 29.700 0.123 0.000 1.148 128 E HN -0.097 nan 8.360 nan 0.000 0.412 129 L N 3.743 124.732 121.223 -0.391 0.000 2.404 129 L HA 0.429 4.770 4.340 0.001 0.000 0.272 129 L C -2.070 174.529 176.870 -0.452 0.000 0.980 129 L CA -0.540 54.153 54.840 -0.245 0.000 0.836 129 L CB 0.773 42.736 42.059 -0.160 0.000 1.238 129 L HN 0.414 nan 8.230 nan 0.000 0.408 130 Y N 5.836 126.072 120.300 -0.106 0.000 2.326 130 Y HA 0.550 5.100 4.550 0.001 0.000 0.331 130 Y C 0.214 176.003 175.900 -0.186 0.000 0.962 130 Y CA -0.780 57.225 58.100 -0.158 0.000 1.167 130 Y CB 1.646 40.001 38.460 -0.174 0.000 1.148 130 Y HN 0.472 nan 8.280 nan 0.000 0.463 131 L N 2.628 123.791 121.223 -0.100 0.000 3.267 131 L HA 0.274 4.615 4.340 0.001 0.000 0.289 131 L C 0.627 177.357 176.870 -0.234 0.000 1.260 131 L CA -0.222 54.530 54.840 -0.145 0.000 1.034 131 L CB 0.432 42.422 42.059 -0.115 0.000 1.413 131 L HN 0.489 nan 8.230 nan 0.000 0.594 132 K N 1.256 121.465 120.400 -0.319 0.000 2.397 132 K HA 0.186 4.507 4.320 0.001 0.000 0.265 132 K C 0.820 177.037 176.600 -0.638 0.000 0.982 132 K CA 0.936 56.953 56.287 -0.449 0.000 0.931 132 K CB 0.456 32.634 32.500 -0.536 0.000 0.943 132 K HN 0.190 nan 8.250 nan 0.000 0.501 133 G N 2.276 110.774 108.800 -0.504 0.000 2.374 133 G HA2 -0.279 3.682 3.960 0.001 0.000 0.289 133 G HA3 -0.279 3.682 3.960 0.001 0.000 0.289 133 G C -0.663 174.131 174.900 -0.178 0.000 1.004 133 G CA 0.678 45.568 45.100 -0.350 0.000 1.292 133 G HN 0.847 nan 8.290 nan 0.000 0.502 134 N N -0.914 117.714 118.700 -0.119 0.000 3.479 134 N HA 0.593 5.334 4.740 0.001 0.000 0.336 134 N C 0.341 175.826 175.510 -0.042 0.000 1.623 134 N CA -0.774 52.235 53.050 -0.068 0.000 0.759 134 N CB 0.904 39.336 38.487 -0.091 0.000 2.016 134 N HN 0.136 nan 8.380 nan 0.000 0.637 135 E N 0.244 120.423 120.200 -0.035 0.000 2.812 135 E HA 0.301 4.652 4.350 0.001 0.000 0.211 135 E C -0.709 175.870 176.600 -0.034 0.000 0.986 135 E CA -0.119 56.265 56.400 -0.027 0.000 1.119 135 E CB 0.487 30.179 29.700 -0.012 0.000 1.046 135 E HN 0.256 nan 8.360 nan 0.000 0.474 136 L N 1.394 122.589 121.223 -0.046 0.000 2.514 136 L HA 0.029 4.370 4.340 0.001 0.000 0.280 136 L C 1.271 178.113 176.870 -0.048 0.000 1.223 136 L CA 0.710 55.522 54.840 -0.046 0.000 0.864 136 L CB 0.557 42.582 42.059 -0.057 0.000 1.118 136 L HN 0.116 nan 8.230 nan 0.000 0.494 137 K N 0.422 120.798 120.400 -0.041 0.000 2.367 137 K HA 0.122 4.443 4.320 0.001 0.000 0.198 137 K C 0.465 177.038 176.600 -0.046 0.000 1.132 137 K CA 0.553 56.816 56.287 -0.041 0.000 0.941 137 K CB 0.806 33.288 32.500 -0.030 0.000 1.052 137 K HN 0.845 nan 8.250 nan 0.000 0.507 138 T N -1.765 112.763 114.554 -0.043 0.000 2.812 138 T HA 0.616 4.966 4.350 0.001 0.000 0.294 138 T C -0.799 173.874 174.700 -0.045 0.000 1.159 138 T CA -0.957 61.115 62.100 -0.047 0.000 1.008 138 T CB 1.345 70.192 68.868 -0.036 0.000 1.289 138 T HN -0.107 nan 8.240 nan 0.000 0.514 139 L N 0.491 121.686 121.223 -0.046 0.000 2.301 139 L HA 0.684 5.025 4.340 0.001 0.000 0.264 139 L C -2.407 174.445 176.870 -0.030 0.000 1.016 139 L CA -2.640 52.177 54.840 -0.039 0.000 0.821 139 L CB 2.268 44.302 42.059 -0.042 0.000 1.346 139 L HN 0.546 nan 8.230 nan 0.000 0.429 140 P HA 0.300 nan 4.420 nan 0.000 0.276 140 P C -2.290 175.001 177.300 -0.016 0.000 1.244 140 P CA -1.207 61.882 63.100 -0.019 0.000 0.801 140 P CB 0.433 32.122 31.700 -0.018 0.000 1.006 141 P HA -0.084 nan 4.420 nan 0.000 0.208 141 P C 1.121 178.416 177.300 -0.008 0.000 1.200 141 P CA 1.429 64.523 63.100 -0.009 0.000 0.924 141 P CB -0.345 31.350 31.700 -0.008 0.000 0.774 142 G N -0.464 108.330 108.800 -0.009 0.000 3.374 142 G HA2 -0.024 3.936 3.960 0.001 0.000 0.252 142 G HA3 -0.024 3.936 3.960 0.001 0.000 0.252 142 G C 1.114 176.006 174.900 -0.013 0.000 1.326 142 G CA -0.196 44.898 45.100 -0.010 0.000 1.133 142 G HN 0.108 nan 8.290 nan 0.000 0.528 143 L N 0.256 121.470 121.223 -0.015 0.000 2.010 143 L HA -0.153 4.188 4.340 0.001 0.000 0.219 143 L C 2.260 179.116 176.870 -0.023 0.000 1.077 143 L CA 1.912 56.740 54.840 -0.019 0.000 0.773 143 L CB -0.247 41.799 42.059 -0.022 0.000 0.892 143 L HN 0.295 nan 8.230 nan 0.000 0.436 144 L N -1.331 119.876 121.223 -0.026 0.000 2.612 144 L HA 0.008 4.348 4.340 0.001 0.000 0.230 144 L C 1.943 178.794 176.870 -0.030 0.000 1.140 144 L CA 0.291 55.111 54.840 -0.033 0.000 0.896 144 L CB -0.879 41.154 42.059 -0.043 0.000 1.065 144 L HN 0.273 nan 8.230 nan 0.000 0.447 145 T N 0.889 115.429 114.554 -0.023 0.000 2.708 145 T HA -0.073 4.278 4.350 0.001 0.000 0.266 145 T C -0.342 174.348 174.700 -0.017 0.000 1.037 145 T CA 1.287 63.376 62.100 -0.019 0.000 1.146 145 T CB -0.731 68.129 68.868 -0.013 0.000 0.865 145 T HN 0.206 nan 8.240 nan 0.000 0.435 146 P HA -0.032 nan 4.420 nan 0.000 0.222 146 P C 0.352 177.643 177.300 -0.015 0.000 1.142 146 P CA 1.119 64.211 63.100 -0.013 0.000 0.788 146 P CB -0.203 31.490 31.700 -0.012 0.000 0.767 147 T N -4.765 109.776 114.554 -0.021 0.000 3.250 147 T HA 0.311 4.661 4.350 0.001 0.000 0.391 147 T C -2.225 172.457 174.700 -0.030 0.000 1.502 147 T CA -2.027 60.059 62.100 -0.024 0.000 1.320 147 T CB 1.144 69.995 68.868 -0.030 0.000 1.102 147 T HN 0.035 nan 8.240 nan 0.000 0.610 148 P HA 0.194 nan 4.420 nan 0.000 0.249 148 P C 0.534 177.819 177.300 -0.025 0.000 1.229 148 P CA 0.033 63.117 63.100 -0.027 0.000 0.788 148 P CB 0.234 31.925 31.700 -0.015 0.000 1.072 149 K N -0.637 119.751 120.400 -0.021 0.000 2.358 149 K HA 0.148 4.469 4.320 0.001 0.000 0.197 149 K C 0.611 177.199 176.600 -0.021 0.000 1.025 149 K CA -0.617 55.661 56.287 -0.015 0.000 1.104 149 K CB 0.021 32.518 32.500 -0.005 0.000 0.855 149 K HN 0.046 nan 8.250 nan 0.000 0.531 150 L N 2.244 123.446 121.223 -0.036 0.000 2.578 150 L HA -0.129 4.212 4.340 0.001 0.000 0.279 150 L C 0.855 177.699 176.870 -0.045 0.000 1.227 150 L CA 1.217 56.028 54.840 -0.049 0.000 0.900 150 L CB 0.394 42.413 42.059 -0.067 0.000 1.144 150 L HN 0.164 nan 8.230 nan 0.000 0.496 151 E N 3.031 123.206 120.200 -0.041 0.000 2.364 151 E HA 0.152 4.503 4.350 0.001 0.000 0.203 151 E C -0.404 176.178 176.600 -0.029 0.000 0.888 151 E CA 0.158 56.547 56.400 -0.018 0.000 0.989 151 E CB 0.532 30.235 29.700 0.004 0.000 0.985 151 E HN 0.449 nan 8.360 nan 0.000 0.499 152 K N 0.970 121.313 120.400 -0.095 0.000 2.464 152 K HA 0.494 4.815 4.320 0.001 0.000 0.253 152 K C -1.370 175.069 176.600 -0.269 0.000 0.933 152 K CA -0.907 55.287 56.287 -0.154 0.000 0.801 152 K CB 2.875 35.249 32.500 -0.211 0.000 1.271 152 K HN -0.111 nan 8.250 nan 0.000 0.430 153 L N 0.600 121.696 121.223 -0.213 0.000 2.438 153 L HA 0.430 4.771 4.340 0.001 0.000 0.270 153 L C -1.127 175.619 176.870 -0.206 0.000 0.972 153 L CA -0.129 54.576 54.840 -0.225 0.000 0.831 153 L CB 2.202 44.194 42.059 -0.111 0.000 1.273 153 L HN 0.673 nan 8.230 nan 0.000 0.405 154 S N 4.794 120.339 115.700 -0.260 0.000 2.596 154 S HA 0.667 5.138 4.470 0.001 0.000 0.318 154 S C -0.042 174.452 174.600 -0.176 0.000 1.097 154 S CA -0.416 57.660 58.200 -0.206 0.000 1.080 154 S CB 0.636 63.718 63.200 -0.197 0.000 0.991 154 S HN 0.692 nan 8.310 nan 0.000 0.471 155 L N 3.446 124.580 121.223 -0.149 0.000 3.135 155 L HA 0.472 4.813 4.340 0.001 0.000 0.279 155 L C 0.978 177.760 176.870 -0.147 0.000 1.200 155 L CA -0.340 54.420 54.840 -0.134 0.000 1.016 155 L CB 0.200 42.204 42.059 -0.092 0.000 1.391 155 L HN 0.673 nan 8.230 nan 0.000 0.588 156 A N 0.128 122.838 122.820 -0.183 0.000 2.507 156 A HA 0.221 4.542 4.320 0.001 0.000 0.235 156 A C 0.405 177.874 177.584 -0.191 0.000 1.070 156 A CA 0.191 52.112 52.037 -0.192 0.000 0.768 156 A CB -0.242 18.591 19.000 -0.278 0.000 1.011 156 A HN 0.585 nan 8.150 nan 0.000 0.502 157 N N 0.836 119.454 118.700 -0.136 0.000 2.573 157 N HA -0.140 4.600 4.740 0.001 0.000 0.280 157 N C -0.656 174.794 175.510 -0.099 0.000 1.187 157 N CA 1.349 54.342 53.050 -0.095 0.000 0.717 157 N CB -0.865 37.571 38.487 -0.085 0.000 0.899 157 N HN 0.759 nan 8.380 nan 0.000 0.546 158 N N 0.191 118.842 118.700 -0.082 0.000 3.277 158 N HA 0.278 5.018 4.740 0.001 0.000 0.278 158 N C -0.745 174.727 175.510 -0.063 0.000 1.544 158 N CA -0.562 52.444 53.050 -0.075 0.000 0.869 158 N CB 0.798 39.231 38.487 -0.090 0.000 1.584 158 N HN 0.216 nan 8.380 nan 0.000 0.564 159 Q N 0.941 120.708 119.800 -0.056 0.000 2.302 159 Q HA 0.450 4.791 4.340 0.001 0.000 0.332 159 Q C -0.650 175.314 176.000 -0.059 0.000 0.913 159 Q CA -0.103 55.669 55.803 -0.053 0.000 1.098 159 Q CB 0.285 29.000 28.738 -0.037 0.000 1.236 159 Q HN 0.308 nan 8.270 nan 0.000 0.436 160 L N 0.423 121.600 121.223 -0.076 0.000 2.416 160 L HA 0.166 4.507 4.340 0.001 0.000 0.272 160 L C 1.288 178.106 176.870 -0.086 0.000 1.161 160 L CA 0.265 55.056 54.840 -0.083 0.000 0.845 160 L CB 0.815 42.813 42.059 -0.102 0.000 1.119 160 L HN 0.363 nan 8.230 nan 0.000 0.464 161 T N -2.511 112.009 114.554 -0.057 0.000 2.971 161 T HA 0.181 4.532 4.350 0.001 0.000 0.252 161 T C 0.136 174.813 174.700 -0.039 0.000 1.022 161 T CA -0.219 61.885 62.100 0.006 0.000 0.980 161 T CB 0.213 69.128 68.868 0.079 0.000 1.044 161 T HN 0.671 nan 8.240 nan 0.000 0.501 162 E N 1.129 121.256 120.200 -0.123 0.000 2.388 162 E HA 0.406 4.757 4.350 0.001 0.000 0.282 162 E C -1.768 174.704 176.600 -0.213 0.000 1.026 162 E CA -0.889 55.376 56.400 -0.226 0.000 0.820 162 E CB 0.980 30.578 29.700 -0.169 0.000 1.226 162 E HN 0.274 nan 8.360 nan 0.000 0.432 163 L N 1.042 122.080 121.223 -0.308 0.000 2.344 163 L HA 0.553 4.893 4.340 0.001 0.000 0.272 163 L C -2.209 174.532 176.870 -0.215 0.000 1.035 163 L CA -2.267 52.399 54.840 -0.290 0.000 0.807 163 L CB 1.037 42.780 42.059 -0.526 0.000 1.237 163 L HN 0.298 nan 8.230 nan 0.000 0.442 164 P HA 0.136 nan 4.420 nan 0.000 0.276 164 P C 0.302 177.636 177.300 0.056 0.000 1.264 164 P CA -0.100 62.985 63.100 -0.025 0.000 0.769 164 P CB 1.475 33.176 31.700 0.002 0.000 0.840 165 A N 4.435 127.273 122.820 0.030 0.000 1.929 165 A HA -0.177 4.144 4.320 0.001 0.000 0.221 165 A C 1.743 179.448 177.584 0.202 0.000 1.211 165 A CA 2.209 54.322 52.037 0.126 0.000 0.657 165 A CB -1.461 17.560 19.000 0.036 0.000 0.827 165 A HN 0.595 nan 8.150 nan 0.000 0.462 166 G N -1.443 107.410 108.800 0.088 0.000 4.084 166 G HA2 0.401 4.362 3.960 0.001 0.000 0.293 166 G HA3 0.401 4.362 3.960 0.001 0.000 0.293 166 G C 0.659 175.571 174.900 0.021 0.000 1.303 166 G CA 0.275 45.393 45.100 0.030 0.000 1.289 166 G HN 0.390 nan 8.290 nan 0.000 0.609 167 L N -0.039 121.233 121.223 0.082 0.000 2.156 167 L HA 0.273 4.613 4.340 0.001 0.000 0.208 167 L C 1.976 178.814 176.870 -0.053 0.000 1.095 167 L CA 1.573 56.450 54.840 0.062 0.000 0.770 167 L CB -0.024 42.167 42.059 0.219 0.000 0.914 167 L HN 0.274 nan 8.230 nan 0.000 0.439 168 L N -0.096 121.011 121.223 -0.194 0.000 2.653 168 L HA 0.168 4.508 4.340 0.001 0.000 0.231 168 L C 0.132 176.915 176.870 -0.145 0.000 1.153 168 L CA -0.489 54.217 54.840 -0.224 0.000 0.933 168 L CB -0.735 41.099 42.059 -0.375 0.000 1.175 168 L HN 0.183 nan 8.230 nan 0.000 0.473 169 N N 1.064 119.718 118.700 -0.077 0.000 2.441 169 N HA 0.180 4.921 4.740 0.001 0.000 0.251 169 N C 1.332 176.827 175.510 -0.025 0.000 1.242 169 N CA 1.173 54.214 53.050 -0.015 0.000 0.898 169 N CB 1.011 39.493 38.487 -0.008 0.000 1.100 169 N HN 0.261 nan 8.380 nan 0.000 0.443 170 G N 0.487 109.293 108.800 0.011 0.000 2.304 170 G HA2 -0.279 3.681 3.960 0.001 0.000 0.252 170 G HA3 -0.279 3.681 3.960 0.001 0.000 0.252 170 G C -0.003 174.873 174.900 -0.041 0.000 1.014 170 G CA 0.041 45.140 45.100 -0.002 0.000 0.619 170 G HN 0.487 nan 8.290 nan 0.000 0.525 171 L N 2.061 123.209 121.223 -0.126 0.000 2.385 171 L HA 0.368 4.708 4.340 0.001 0.000 0.285 171 L C 1.273 177.962 176.870 -0.303 0.000 1.125 171 L CA 0.047 54.770 54.840 -0.194 0.000 0.890 171 L CB 0.606 42.528 42.059 -0.229 0.000 1.251 171 L HN 0.396 nan 8.230 nan 0.000 0.445 172 E N 1.895 122.032 120.200 -0.104 0.000 2.496 172 E HA 0.050 4.400 4.350 0.001 0.000 0.200 172 E C -0.044 176.563 176.600 0.012 0.000 1.016 172 E CA -0.015 56.390 56.400 0.008 0.000 0.962 172 E CB 0.279 30.044 29.700 0.109 0.000 1.071 172 E HN 0.539 nan 8.360 nan 0.000 0.457 173 N N 0.678 119.358 118.700 -0.033 0.000 2.116 173 N HA 0.095 4.836 4.740 0.001 0.000 0.230 173 N C -0.215 175.293 175.510 -0.003 0.000 1.326 173 N CA -0.302 52.748 53.050 0.001 0.000 0.867 173 N CB 1.055 39.544 38.487 0.004 0.000 1.174 173 N HN 0.134 nan 8.380 nan 0.000 0.506 174 L N 3.026 124.223 121.223 -0.043 0.000 2.499 174 L HA 0.068 4.408 4.340 0.001 0.000 0.273 174 L C 0.930 177.831 176.870 0.052 0.000 1.195 174 L CA 0.878 55.706 54.840 -0.021 0.000 0.882 174 L CB 0.578 42.592 42.059 -0.075 0.000 1.133 174 L HN 0.123 nan 8.230 nan 0.000 0.483 175 D N 0.877 121.330 120.400 0.089 0.000 2.520 175 D HA 0.093 4.734 4.640 0.001 0.000 0.223 175 D C -0.521 175.932 176.300 0.254 0.000 1.186 175 D CA 0.018 54.117 54.000 0.165 0.000 0.821 175 D CB 0.408 41.301 40.800 0.155 0.000 1.072 175 D HN 0.466 nan 8.370 nan 0.000 0.518 176 T N 1.137 115.812 114.554 0.201 0.000 3.143 176 T HA 0.418 4.769 4.350 0.001 0.000 0.312 176 T C -1.460 173.367 174.700 0.210 0.000 0.986 176 T CA -0.601 61.661 62.100 0.270 0.000 1.024 176 T CB 1.951 70.927 68.868 0.179 0.000 1.030 176 T HN 0.061 nan 8.240 nan 0.000 0.448 177 L N 4.366 125.776 121.223 0.311 0.000 2.325 177 L HA 0.709 5.050 4.340 0.001 0.000 0.281 177 L C -1.614 175.445 176.870 0.314 0.000 1.004 177 L CA -0.679 54.310 54.840 0.248 0.000 0.823 177 L CB 0.955 43.184 42.059 0.285 0.000 1.236 177 L HN 0.616 nan 8.230 nan 0.000 0.415 178 L N 6.771 128.071 121.223 0.128 0.000 2.295 178 L HA 0.440 4.781 4.340 0.001 0.000 0.281 178 L C 0.227 177.088 176.870 -0.016 0.000 1.018 178 L CA 0.082 54.934 54.840 0.020 0.000 0.841 178 L CB 1.317 43.224 42.059 -0.253 0.000 1.218 178 L HN 0.674 nan 8.230 nan 0.000 0.424 179 L N 2.300 123.559 121.223 0.060 0.000 3.217 179 L HA 0.150 4.490 4.340 0.001 0.000 0.288 179 L C 0.662 177.523 176.870 -0.015 0.000 1.202 179 L CA -0.297 54.557 54.840 0.023 0.000 1.027 179 L CB 0.329 42.451 42.059 0.104 0.000 1.427 179 L HN 0.631 nan 8.230 nan 0.000 0.600 180 Q N 1.419 121.172 119.800 -0.078 0.000 2.428 180 Q HA -0.080 4.261 4.340 0.001 0.000 0.276 180 Q C -0.438 175.501 176.000 -0.101 0.000 1.059 180 Q CA 0.603 56.283 55.803 -0.205 0.000 0.923 180 Q CB 0.350 28.697 28.738 -0.651 0.000 1.283 180 Q HN 0.189 nan 8.270 nan 0.000 0.447 181 E N 0.349 120.535 120.200 -0.024 0.000 2.313 181 E HA -0.204 4.146 4.350 0.001 0.000 0.190 181 E C -1.197 175.369 176.600 -0.056 0.000 1.406 181 E CA 0.798 57.197 56.400 -0.001 0.000 0.668 181 E CB -2.049 27.666 29.700 0.024 0.000 1.135 181 E HN 0.829 nan 8.360 nan 0.000 0.375 182 N N -1.259 117.384 118.700 -0.095 0.000 3.316 182 N HA 0.394 5.135 4.740 0.001 0.000 0.300 182 N C -0.169 175.239 175.510 -0.169 0.000 1.567 182 N CA -0.475 52.500 53.050 -0.125 0.000 0.821 182 N CB 1.058 39.461 38.487 -0.139 0.000 1.748 182 N HN -0.035 nan 8.380 nan 0.000 0.603 183 S N -0.015 115.585 115.700 -0.166 0.000 2.575 183 S HA 0.338 4.809 4.470 0.001 0.000 0.237 183 S C 0.036 174.519 174.600 -0.194 0.000 0.975 183 S CA -0.362 57.743 58.200 -0.159 0.000 0.960 183 S CB -0.424 62.727 63.200 -0.083 0.000 0.822 183 S HN 0.237 nan 8.310 nan 0.000 0.472 184 L N 1.876 122.876 121.223 -0.372 0.000 2.483 184 L HA 0.072 4.413 4.340 0.001 0.000 0.276 184 L C 1.120 177.599 176.870 -0.652 0.000 1.213 184 L CA 0.301 54.831 54.840 -0.517 0.000 0.843 184 L CB 0.061 41.737 42.059 -0.639 0.000 1.107 184 L HN 0.481 nan 8.230 nan 0.000 0.487 185 Y N -1.030 119.062 120.300 -0.347 0.000 2.435 185 Y HA 0.385 4.936 4.550 0.001 0.000 0.270 185 Y C 0.634 176.727 175.900 0.323 0.000 1.093 185 Y CA -0.399 57.654 58.100 -0.079 0.000 1.226 185 Y CB 0.601 39.026 38.460 -0.059 0.000 1.289 185 Y HN 0.507 nan 8.280 nan 0.000 0.529 186 T N 1.025 115.458 114.554 -0.201 0.000 2.812 186 T HA 0.632 4.982 4.350 0.001 0.000 0.294 186 T C -1.951 172.577 174.700 -0.286 0.000 1.159 186 T CA -0.597 61.436 62.100 -0.111 0.000 1.008 186 T CB 1.602 70.362 68.868 -0.180 0.000 1.289 186 T HN 0.056 nan 8.240 nan 0.000 0.514 187 I N 2.845 123.217 120.570 -0.331 0.000 2.499 187 I HA 0.391 4.561 4.170 0.001 0.000 0.288 187 I C -2.360 173.663 176.117 -0.158 0.000 1.048 187 I CA -2.464 58.558 61.300 -0.463 0.000 1.062 187 I CB 1.608 39.203 38.000 -0.676 0.000 1.238 187 I HN 0.470 nan 8.210 nan 0.000 0.426 188 P HA -0.019 nan 4.420 nan 0.000 0.267 188 P C -0.319 177.058 177.300 0.128 0.000 1.201 188 P CA -0.213 62.861 63.100 -0.043 0.000 0.775 188 P CB 0.560 32.214 31.700 -0.076 0.000 0.854 189 K N 2.157 122.562 120.400 0.010 0.000 2.447 189 K HA 0.303 4.624 4.320 0.001 0.000 0.281 189 K C 1.100 177.437 176.600 -0.439 0.000 1.031 189 K CA 1.131 57.288 56.287 -0.217 0.000 1.019 189 K CB -1.085 31.333 32.500 -0.136 0.000 0.918 189 K HN 0.682 nan 8.250 nan 0.000 0.476 190 G N 4.535 112.594 108.800 -1.235 0.000 2.249 190 G HA2 -0.317 3.644 3.960 0.001 0.000 0.273 190 G HA3 -0.317 3.644 3.960 0.001 0.000 0.273 190 G C 0.443 175.265 174.900 -0.130 0.000 1.036 190 G CA 0.474 45.171 45.100 -0.673 0.000 0.824 190 G HN 0.699 nan 8.290 nan 0.000 0.504 191 F N -0.114 119.822 119.950 -0.023 0.000 2.234 191 F HA 0.228 4.755 4.527 0.001 0.000 0.299 191 F C 2.047 177.723 175.800 -0.208 0.000 1.087 191 F CA 1.599 59.519 58.000 -0.133 0.000 1.340 191 F CB -0.154 38.665 39.000 -0.301 0.000 1.031 191 F HN 0.207 nan 8.300 nan 0.000 0.500 192 F N 0.195 120.113 119.950 -0.054 0.000 2.569 192 F HA 0.265 4.792 4.527 0.001 0.000 0.295 192 F C 1.967 177.786 175.800 0.031 0.000 1.115 192 F CA 0.602 58.482 58.000 -0.200 0.000 1.450 192 F CB -0.723 38.076 39.000 -0.334 0.000 1.107 192 F HN 0.219 nan 8.300 nan 0.000 0.563 193 G N 0.732 109.657 108.800 0.208 0.000 2.550 193 G HA2 -0.320 3.641 3.960 0.001 0.000 0.277 193 G HA3 -0.320 3.641 3.960 0.001 0.000 0.277 193 G C 0.212 175.125 174.900 0.022 0.000 1.190 193 G CA 0.188 45.313 45.100 0.041 0.000 0.971 193 G HN 0.688 nan 8.290 nan 0.000 0.559 194 S N 0.173 115.693 115.700 -0.300 0.000 2.204 194 S HA 0.621 5.092 4.470 0.001 0.000 0.178 194 S C -0.037 174.359 174.600 -0.340 0.000 1.493 194 S CA -0.131 57.942 58.200 -0.211 0.000 1.266 194 S CB 0.156 63.283 63.200 -0.121 0.000 1.232 194 S HN 0.937 nan 8.310 nan 0.000 0.406 195 H N 0.121 119.264 119.070 0.121 0.000 2.858 195 H HA 0.506 5.063 4.556 0.001 0.000 0.318 195 H C 0.466 175.857 175.328 0.105 0.000 1.419 195 H CA -0.933 55.171 56.048 0.093 0.000 1.373 195 H CB 0.884 30.699 29.762 0.088 0.000 1.915 195 H HN 0.276 nan 8.280 nan 0.000 0.704 196 L N 0.240 121.596 121.223 0.221 0.000 2.316 196 L HA 0.125 4.466 4.340 0.001 0.000 0.207 196 L C 0.391 177.351 176.870 0.150 0.000 1.070 196 L CA 0.519 55.440 54.840 0.136 0.000 0.820 196 L CB -0.316 41.791 42.059 0.080 0.000 0.992 196 L HN 0.502 nan 8.230 nan 0.000 0.466 197 L N 1.120 122.454 121.223 0.185 0.000 3.790 197 L HA -0.177 4.164 4.340 0.001 0.000 0.602 197 L C -1.739 175.224 176.870 0.156 0.000 1.172 197 L CA 0.114 55.076 54.840 0.202 0.000 0.901 197 L CB -0.847 41.378 42.059 0.277 0.000 1.342 197 L HN 0.203 nan 8.230 nan 0.000 0.820 198 P HA -0.090 nan 4.420 nan 0.000 0.221 198 P C -0.077 177.135 177.300 -0.148 0.000 1.145 198 P CA 1.454 64.559 63.100 0.009 0.000 0.795 198 P CB 0.056 31.824 31.700 0.113 0.000 0.775 199 F N -0.633 119.438 119.950 0.202 0.000 2.553 199 F HA 0.616 5.144 4.527 0.001 0.000 0.335 199 F C -0.290 175.675 175.800 0.275 0.000 1.148 199 F CA -0.913 57.233 58.000 0.243 0.000 0.963 199 F CB 1.590 40.714 39.000 0.208 0.000 1.217 199 F HN -0.283 nan 8.300 nan 0.000 0.441 200 A N 3.659 126.689 122.820 0.349 0.000 2.408 200 A HA 0.822 5.143 4.320 0.001 0.000 0.295 200 A C -1.806 175.952 177.584 0.291 0.000 1.040 200 A CA -0.476 51.800 52.037 0.398 0.000 0.707 200 A CB 0.673 19.901 19.000 0.381 0.000 1.235 200 A HN 0.479 nan 8.150 nan 0.000 0.418 201 F N 2.159 122.300 119.950 0.318 0.000 2.402 201 F HA 0.548 5.076 4.527 0.001 0.000 0.355 201 F C 0.544 176.450 175.800 0.177 0.000 1.123 201 F CA -0.512 57.643 58.000 0.257 0.000 1.021 201 F CB 1.716 40.839 39.000 0.205 0.000 1.160 201 F HN 0.418 nan 8.300 nan 0.000 0.451 202 L N 2.674 124.122 121.223 0.374 0.000 3.086 202 L HA 0.133 4.474 4.340 0.001 0.000 0.274 202 L C 0.942 178.111 176.870 0.498 0.000 1.184 202 L CA -0.318 54.790 54.840 0.447 0.000 1.002 202 L CB -0.296 42.096 42.059 0.554 0.000 1.383 202 L HN 0.607 nan 8.230 nan 0.000 0.582 203 H N -0.073 119.266 119.070 0.448 0.000 2.703 203 H HA 0.271 4.827 4.556 0.001 0.000 0.377 203 H C 0.796 176.302 175.328 0.297 0.000 1.392 203 H CA 0.267 56.543 56.048 0.379 0.000 1.458 203 H CB 0.620 30.560 29.762 0.298 0.000 1.529 203 H HN 0.110 nan 8.280 nan 0.000 0.619 204 G N 1.185 110.248 108.800 0.438 0.000 2.272 204 G HA2 -0.252 3.709 3.960 0.001 0.000 0.280 204 G HA3 -0.252 3.709 3.960 0.001 0.000 0.280 204 G C -0.592 174.330 174.900 0.036 0.000 1.067 204 G CA 0.165 45.416 45.100 0.251 0.000 0.902 204 G HN 0.870 nan 8.290 nan 0.000 0.500 205 N N -0.143 118.515 118.700 -0.071 0.000 2.397 205 N HA 0.325 5.066 4.740 0.001 0.000 0.291 205 N C -2.511 172.631 175.510 -0.613 0.000 1.065 205 N CA -1.309 51.421 53.050 -0.533 0.000 0.884 205 N CB 2.925 40.763 38.487 -1.081 0.000 1.551 205 N HN -0.035 nan 8.380 nan 0.000 0.487 206 P HA -0.074 nan 4.420 nan 0.000 0.297 206 P C -0.380 176.863 177.300 -0.094 0.000 1.544 206 P CA -0.046 62.949 63.100 -0.174 0.000 0.798 206 P CB -0.908 30.719 31.700 -0.120 0.000 1.757 207 W N 0.511 121.886 121.300 0.125 0.000 2.561 207 W HA -0.063 4.598 4.660 0.001 0.000 0.343 207 W C 1.045 177.634 176.519 0.116 0.000 1.190 207 W CA -0.908 56.516 57.345 0.131 0.000 1.232 207 W CB -0.204 29.366 29.460 0.183 0.000 1.195 207 W HN 0.101 nan 8.180 nan 0.000 0.571 208 L N 6.952 128.405 121.223 0.384 0.000 2.385 208 L HA 0.198 4.539 4.340 0.001 0.000 0.285 208 L C -0.009 176.938 176.870 0.128 0.000 1.125 208 L CA -0.317 54.661 54.840 0.230 0.000 0.890 208 L CB -0.193 42.025 42.059 0.264 0.000 1.251 208 L HN 0.430 nan 8.230 nan 0.000 0.445 209 c N 5.774 124.382 118.600 0.013 0.000 2.645 209 c HA 0.265 4.836 4.570 0.001 0.000 0.451 209 c C 0.710 174.541 174.090 -0.431 0.000 1.018 209 c CA -0.661 55.468 56.329 -0.334 0.000 1.180 209 c CB -2.512 39.785 42.510 -0.355 0.000 1.563 209 c HN 0.898 nan 8.230 nan 0.000 0.551 210 N N -0.239 118.335 118.700 -0.209 0.000 3.002 210 N HA 0.234 4.975 4.740 0.001 0.000 0.331 210 N C 0.552 176.135 175.510 0.121 0.000 1.384 210 N CA -1.055 52.006 53.050 0.019 0.000 0.780 210 N CB 0.069 38.601 38.487 0.075 0.000 1.492 210 N HN 0.203 nan 8.380 nan 0.000 0.608 211 c N -0.515 118.201 118.600 0.193 0.000 2.430 211 c HA 0.015 4.586 4.570 0.001 0.000 0.288 211 c C 1.309 175.504 174.090 0.175 0.000 1.448 211 c CA 0.557 57.012 56.329 0.209 0.000 1.784 211 c CB -1.609 40.994 42.510 0.156 0.000 1.776 211 c HN 0.668 nan 8.230 nan 0.000 0.547 212 E N -0.575 119.712 120.200 0.145 0.000 2.465 212 E HA 0.138 4.489 4.350 0.001 0.000 0.195 212 E C 1.036 177.727 176.600 0.151 0.000 1.028 212 E CA -0.126 56.359 56.400 0.141 0.000 0.899 212 E CB 0.231 30.004 29.700 0.122 0.000 1.032 212 E HN 0.481 nan 8.360 nan 0.000 0.468 213 I N 0.485 121.143 120.570 0.147 0.000 4.018 213 I HA 0.062 4.233 4.170 0.001 0.000 0.337 213 I C 1.158 177.408 176.117 0.221 0.000 1.327 213 I CA 0.306 61.703 61.300 0.162 0.000 1.100 213 I CB 0.339 38.381 38.000 0.069 0.000 1.025 213 I HN 0.107 nan 8.210 nan 0.000 0.396 214 L N -0.626 120.744 121.223 0.245 0.000 2.083 214 L HA -0.214 4.127 4.340 0.001 0.000 0.209 214 L C 2.396 179.442 176.870 0.293 0.000 1.083 214 L CA 1.427 56.429 54.840 0.270 0.000 0.752 214 L CB -0.858 41.354 42.059 0.255 0.000 0.899 214 L HN 0.362 nan 8.230 nan 0.000 0.433 215 Y N 0.331 120.754 120.300 0.206 0.000 2.145 215 Y HA -0.325 4.225 4.550 0.001 0.000 0.286 215 Y C 2.360 178.465 175.900 0.342 0.000 1.145 215 Y CA 1.250 59.490 58.100 0.233 0.000 1.148 215 Y CB -0.827 37.755 38.460 0.204 0.000 0.981 215 Y HN 0.097 nan 8.280 nan 0.000 0.507 216 F N 1.578 121.438 119.950 -0.151 0.000 2.269 216 F HA -0.116 4.411 4.527 0.001 0.000 0.301 216 F C 2.619 178.403 175.800 -0.028 0.000 1.082 216 F CA 1.843 59.709 58.000 -0.224 0.000 1.360 216 F CB -0.594 38.274 39.000 -0.220 0.000 1.041 216 F HN 0.106 nan 8.300 nan 0.000 0.512 217 R N 0.334 120.829 120.500 -0.008 0.000 2.064 217 R HA -0.165 4.176 4.340 0.001 0.000 0.228 217 R C 2.593 178.867 176.300 -0.044 0.000 1.144 217 R CA 1.534 57.606 56.100 -0.046 0.000 0.932 217 R CB -0.566 29.805 30.300 0.119 0.000 0.833 217 R HN 0.230 nan 8.270 nan 0.000 0.429 218 R N -0.271 120.256 120.500 0.045 0.000 2.115 218 R HA -0.246 4.095 4.340 0.001 0.000 0.239 218 R C 2.121 178.398 176.300 -0.038 0.000 1.133 218 R CA 2.378 58.498 56.100 0.033 0.000 0.935 218 R CB -0.844 29.529 30.300 0.122 0.000 0.853 218 R HN 0.462 nan 8.270 nan 0.000 0.433 219 W N 1.366 122.557 121.300 -0.182 0.000 2.290 219 W HA -0.298 4.362 4.660 0.001 0.000 0.323 219 W C 1.911 178.227 176.519 -0.338 0.000 1.260 219 W CA 2.287 59.476 57.345 -0.260 0.000 1.266 219 W CB -0.605 28.620 29.460 -0.392 0.000 1.149 219 W HN 0.155 nan 8.180 nan 0.000 0.482 220 L N -0.023 121.001 121.223 -0.333 0.000 2.012 220 L HA -0.320 4.020 4.340 0.001 0.000 0.210 220 L C 2.725 179.319 176.870 -0.459 0.000 1.073 220 L CA 1.961 56.488 54.840 -0.521 0.000 0.748 220 L CB -1.209 40.584 42.059 -0.444 0.000 0.891 220 L HN 0.126 nan 8.230 nan 0.000 0.431 221 Q N -0.222 119.431 119.800 -0.245 0.000 2.112 221 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 221 Q C 1.239 177.090 176.000 -0.248 0.000 0.987 221 Q CA 1.694 57.413 55.803 -0.141 0.000 0.858 221 Q CB -0.122 28.569 28.738 -0.079 0.000 0.905 221 Q HN 0.510 nan 8.270 nan 0.000 0.420 222 D N -0.568 119.619 120.400 -0.354 0.000 2.328 222 D HA 0.019 4.660 4.640 0.001 0.000 0.226 222 D C 0.409 176.392 176.300 -0.529 0.000 1.066 222 D CA 0.383 54.163 54.000 -0.366 0.000 0.861 222 D CB 0.128 40.746 40.800 -0.303 0.000 0.912 222 D HN 0.209 nan 8.370 nan 0.000 0.521 223 N N -0.265 118.006 118.700 -0.715 0.000 2.232 223 N HA 0.131 4.871 4.740 0.001 0.000 0.240 223 N C 1.274 176.402 175.510 -0.637 0.000 1.307 223 N CA -0.021 52.543 53.050 -0.810 0.000 0.859 223 N CB 1.273 38.858 38.487 -1.502 0.000 1.260 223 N HN -0.044 nan 8.380 nan 0.000 0.501 224 A N 1.610 124.130 122.820 -0.500 0.000 1.940 224 A HA -0.227 4.093 4.320 0.001 0.000 0.221 224 A C 1.916 179.215 177.584 -0.475 0.000 1.190 224 A CA 1.540 53.300 52.037 -0.461 0.000 0.647 224 A CB -0.415 18.371 19.000 -0.356 0.000 0.821 224 A HN 0.326 nan 8.150 nan 0.000 0.457 225 E N -0.760 119.187 120.200 -0.421 0.000 2.333 225 E HA -0.135 4.216 4.350 0.001 0.000 0.198 225 E C 0.865 177.135 176.600 -0.550 0.000 1.007 225 E CA 0.781 56.928 56.400 -0.423 0.000 0.845 225 E CB -0.095 29.430 29.700 -0.292 0.000 0.766 225 E HN 0.550 nan 8.360 nan 0.000 0.507 226 N N -0.224 118.162 118.700 -0.524 0.000 2.280 226 N HA 0.024 4.765 4.740 0.001 0.000 0.192 226 N C -0.664 174.576 175.510 -0.450 0.000 1.109 226 N CA 0.179 52.965 53.050 -0.440 0.000 0.855 226 N CB 1.018 39.326 38.487 -0.298 0.000 0.974 226 N HN -0.124 nan 8.380 nan 0.000 0.482 227 V N 1.997 121.555 119.914 -0.593 0.000 2.350 227 V HA 0.327 4.448 4.120 0.001 0.000 0.276 227 V C -0.704 175.036 176.094 -0.590 0.000 1.028 227 V CA -0.528 61.525 62.300 -0.412 0.000 0.860 227 V CB 0.214 31.869 31.823 -0.280 0.000 0.990 227 V HN 0.042 nan 8.190 nan 0.000 0.453 228 Y N 2.748 122.846 120.300 -0.336 0.000 2.598 228 Y HA 0.735 5.286 4.550 0.001 0.000 0.340 228 Y C 0.059 175.963 175.900 0.008 0.000 1.038 228 Y CA -1.126 56.789 58.100 -0.310 0.000 1.100 228 Y CB 2.020 40.162 38.460 -0.529 0.000 1.281 228 Y HN 0.338 nan 8.280 nan 0.000 0.488 229 V N 0.841 121.012 119.914 0.428 0.000 2.581 229 V HA 0.230 4.351 4.120 0.001 0.000 0.303 229 V C -1.042 175.501 176.094 0.749 0.000 1.041 229 V CA -1.069 61.578 62.300 0.578 0.000 0.907 229 V CB 1.858 33.762 31.823 0.136 0.000 0.994 229 V HN 0.750 nan 8.190 nan 0.000 0.442 230 W N 4.917 126.673 121.300 0.760 0.000 2.329 230 W HA 0.563 5.223 4.660 0.001 0.000 0.312 230 W C -1.055 175.603 176.519 0.232 0.000 1.054 230 W CA -0.773 56.844 57.345 0.454 0.000 1.245 230 W CB 1.523 31.145 29.460 0.271 0.000 1.255 230 W HN 0.430 nan 8.180 nan 0.000 0.436 231 K N 5.161 125.472 120.400 -0.149 0.000 2.426 231 K HA 0.258 4.579 4.320 0.001 0.000 0.254 231 K C -0.834 175.637 176.600 -0.215 0.000 0.936 231 K CA -0.771 55.480 56.287 -0.059 0.000 0.801 231 K CB 2.685 35.160 32.500 -0.043 0.000 1.139 231 K HN 0.604 nan 8.250 nan 0.000 0.424 232 Q N 0.144 119.946 119.800 0.004 0.000 2.309 232 Q HA 0.639 4.979 4.340 0.001 0.000 0.264 232 Q C -0.134 175.879 176.000 0.022 0.000 1.008 232 Q CA -0.503 55.311 55.803 0.018 0.000 0.853 232 Q CB 1.535 30.408 28.738 0.225 0.000 1.314 232 Q HN 0.803 nan 8.270 nan 0.000 0.448 233 G N 1.663 110.460 108.800 -0.006 0.000 4.885 233 G HA2 0.283 4.244 3.960 0.001 0.000 0.263 233 G HA3 0.283 4.244 3.960 0.001 0.000 0.263 233 G C 0.256 175.155 174.900 -0.001 0.000 1.168 233 G CA -0.072 45.027 45.100 -0.002 0.000 0.906 233 G HN 0.659 nan 8.290 nan 0.000 0.575 234 V N -0.354 119.566 119.914 0.011 0.000 1.722 234 V HA -0.300 3.820 4.120 0.001 0.000 0.054 234 V C 1.306 177.395 176.094 -0.008 0.000 0.456 234 V CA 2.412 64.714 62.300 0.003 0.000 1.458 234 V CB -0.909 30.913 31.823 -0.002 0.000 1.729 234 V HN 0.557 nan 8.190 nan 0.000 0.797 235 D N -2.945 117.448 120.400 -0.013 0.000 2.337 235 D HA 0.376 5.017 4.640 0.001 0.000 0.349 235 D C -0.174 176.110 176.300 -0.028 0.000 1.123 235 D CA 0.932 54.921 54.000 -0.019 0.000 0.887 235 D CB 1.493 42.282 40.800 -0.018 0.000 1.396 235 D HN 0.352 nan 8.370 nan 0.000 0.510 236 V N 0.285 120.177 119.914 -0.037 0.000 3.049 236 V HA 0.577 4.698 4.120 0.001 0.000 0.309 236 V C -1.590 174.443 176.094 -0.101 0.000 1.148 236 V CA -0.514 61.750 62.300 -0.061 0.000 0.990 236 V CB 2.389 34.177 31.823 -0.057 0.000 1.039 236 V HN -0.178 nan 8.190 nan 0.000 0.430 237 K N 3.046 123.349 120.400 -0.161 0.000 2.371 237 K HA 0.906 5.227 4.320 0.001 0.000 0.251 237 K C -1.184 175.209 176.600 -0.345 0.000 0.934 237 K CA -0.341 55.748 56.287 -0.329 0.000 0.798 237 K CB 2.216 34.489 32.500 -0.380 0.000 1.204 237 K HN 0.945 nan 8.250 nan 0.000 0.427 238 A N 1.861 124.407 122.820 -0.455 0.000 2.381 238 A HA 0.542 4.862 4.320 0.001 0.000 0.299 238 A C -1.346 176.117 177.584 -0.202 0.000 1.049 238 A CA -0.637 51.245 52.037 -0.259 0.000 0.715 238 A CB 1.346 20.265 19.000 -0.135 0.000 1.222 238 A HN 0.392 nan 8.150 nan 0.000 0.428 239 V N 3.111 122.994 119.914 -0.052 0.000 2.313 239 V HA 0.503 4.624 4.120 0.001 0.000 0.278 239 V C -0.172 176.035 176.094 0.188 0.000 1.017 239 V CA -0.088 62.310 62.300 0.165 0.000 0.823 239 V CB 1.206 33.125 31.823 0.161 0.000 1.010 239 V HN 0.937 nan 8.190 nan 0.000 0.443 240 T N 2.815 117.537 114.554 0.279 0.000 2.829 240 T HA 0.293 4.643 4.350 0.001 0.000 0.280 240 T C 0.107 175.022 174.700 0.358 0.000 0.999 240 T CA -0.399 61.864 62.100 0.272 0.000 0.983 240 T CB 1.666 70.609 68.868 0.126 0.000 0.968 240 T HN 0.529 nan 8.240 nan 0.000 0.446 241 S N 3.050 118.916 115.700 0.276 0.000 2.488 241 S HA 0.246 4.717 4.470 0.001 0.000 0.278 241 S C -0.007 174.463 174.600 -0.216 0.000 1.259 241 S CA -0.396 57.648 58.200 -0.261 0.000 1.061 241 S CB -0.587 62.409 63.200 -0.340 0.000 0.910 241 S HN 0.803 nan 8.310 nan 0.000 0.491 242 N N 4.454 122.988 118.700 -0.276 0.000 3.049 242 N HA 0.021 4.762 4.740 0.001 0.000 0.241 242 N C 0.155 175.511 175.510 -0.257 0.000 1.323 242 N CA -0.264 52.657 53.050 -0.215 0.000 0.824 242 N CB 0.970 39.397 38.487 -0.099 0.000 1.557 242 N HN 0.466 nan 8.380 nan 0.000 0.612 243 V N 3.473 123.150 119.914 -0.395 0.000 2.626 243 V HA -0.082 4.039 4.120 0.001 0.000 0.252 243 V C 2.121 177.939 176.094 -0.459 0.000 1.067 243 V CA 2.570 64.586 62.300 -0.473 0.000 1.081 243 V CB -0.372 31.039 31.823 -0.687 0.000 0.686 243 V HN 0.699 nan 8.190 nan 0.000 0.468 244 A N 0.447 123.008 122.820 -0.433 0.000 2.070 244 A HA -0.173 4.148 4.320 0.001 0.000 0.220 244 A C 2.510 180.049 177.584 -0.076 0.000 1.159 244 A CA 2.094 53.973 52.037 -0.263 0.000 0.656 244 A CB -0.827 18.074 19.000 -0.166 0.000 0.800 244 A HN 0.916 nan 8.150 nan 0.000 0.453 245 S N -0.399 115.285 115.700 -0.028 0.000 2.399 245 S HA -0.056 4.414 4.470 0.001 0.000 0.231 245 S C 0.761 175.480 174.600 0.199 0.000 1.022 245 S CA 0.909 59.169 58.200 0.099 0.000 0.983 245 S CB -1.034 62.259 63.200 0.156 0.000 0.803 245 S HN 0.233 nan 8.310 nan 0.000 0.480 246 V N 3.252 123.263 119.914 0.161 0.000 2.359 246 V HA 0.164 4.285 4.120 0.001 0.000 0.248 246 V C 0.107 176.348 176.094 0.245 0.000 1.091 246 V CA 0.183 62.638 62.300 0.259 0.000 1.103 246 V CB -0.792 31.063 31.823 0.054 0.000 1.176 246 V HN 0.509 nan 8.190 nan 0.000 0.488 247 Q N 2.612 122.639 119.800 0.377 0.000 2.248 247 Q HA 0.476 4.817 4.340 0.001 0.000 0.263 247 Q C -0.483 175.767 176.000 0.417 0.000 1.007 247 Q CA -0.782 55.215 55.803 0.323 0.000 0.877 247 Q CB 1.844 30.729 28.738 0.245 0.000 1.315 247 Q HN 0.641 nan 8.270 nan 0.000 0.454 248 c N 2.314 121.136 118.600 0.371 0.000 2.648 248 c HA -0.041 4.530 4.570 0.001 0.000 0.415 248 c C 1.673 175.919 174.090 0.261 0.000 1.366 248 c CA -0.228 56.309 56.329 0.347 0.000 1.756 248 c CB -0.528 42.199 42.510 0.361 0.000 2.549 248 c HN 0.955 nan 8.230 nan 0.000 0.597 249 D N 3.040 123.574 120.400 0.224 0.000 2.564 249 D HA -0.243 4.397 4.640 0.001 0.000 0.209 249 D C 1.796 178.164 176.300 0.113 0.000 1.075 249 D CA 2.273 56.354 54.000 0.135 0.000 0.922 249 D CB -0.255 40.600 40.800 0.093 0.000 1.186 249 D HN 0.729 nan 8.370 nan 0.000 0.487 250 N N -0.442 118.313 118.700 0.093 0.000 2.290 250 N HA -0.074 4.666 4.740 0.001 0.000 0.179 250 N C -0.238 175.328 175.510 0.093 0.000 1.016 250 N CA 0.558 53.653 53.050 0.076 0.000 0.871 250 N CB -0.062 38.455 38.487 0.049 0.000 0.987 250 N HN 0.116 nan 8.380 nan 0.000 0.431 251 S N 2.634 118.400 115.700 0.110 0.000 2.964 251 S HA -0.053 4.417 4.470 0.001 0.000 0.356 251 S C -0.370 174.342 174.600 0.187 0.000 1.118 251 S CA -0.066 58.204 58.200 0.116 0.000 1.581 251 S CB -0.692 62.582 63.200 0.123 0.000 1.227 251 S HN 0.206 nan 8.310 nan 0.000 0.594 252 D N 3.352 123.836 120.400 0.139 0.000 3.570 252 D HA -0.178 4.463 4.640 0.001 0.000 0.192 252 D C 0.441 176.858 176.300 0.196 0.000 1.244 252 D CA 0.805 54.894 54.000 0.149 0.000 0.628 252 D CB -0.891 39.986 40.800 0.128 0.000 0.998 252 D HN 0.613 nan 8.370 nan 0.000 0.439 253 K N -0.852 119.664 120.400 0.193 0.000 3.016 253 K HA -0.283 4.037 4.320 0.001 0.000 0.262 253 K C 0.124 176.859 176.600 0.225 0.000 1.043 253 K CA 0.194 56.594 56.287 0.189 0.000 0.761 253 K CB -1.679 30.902 32.500 0.135 0.000 1.230 253 K HN 0.418 nan 8.250 nan 0.000 0.485 254 F N 2.179 122.206 119.950 0.127 0.000 2.506 254 F HA 0.168 4.696 4.527 0.001 0.000 0.371 254 F C -1.868 174.034 175.800 0.170 0.000 1.078 254 F CA -2.244 55.838 58.000 0.137 0.000 1.195 254 F CB 0.561 39.644 39.000 0.138 0.000 1.099 254 F HN -0.126 nan 8.300 nan 0.000 0.548 255 P HA -0.075 nan 4.420 nan 0.000 0.260 255 P C 0.715 177.956 177.300 -0.098 0.000 1.185 255 P CA 0.290 63.299 63.100 -0.152 0.000 0.763 255 P CB 0.609 32.283 31.700 -0.044 0.000 0.776 256 V N 3.901 123.880 119.914 0.108 0.000 2.594 256 V HA -0.241 3.880 4.120 0.001 0.000 0.253 256 V C 1.861 178.039 176.094 0.141 0.000 1.069 256 V CA 1.784 64.174 62.300 0.151 0.000 1.082 256 V CB -1.606 30.246 31.823 0.047 0.000 0.680 256 V HN 0.643 nan 8.190 nan 0.000 0.469 257 Y N 0.220 120.430 120.300 -0.150 0.000 2.509 257 Y HA 0.046 4.597 4.550 0.001 0.000 0.293 257 Y C 2.021 177.871 175.900 -0.084 0.000 1.133 257 Y CA 0.835 58.843 58.100 -0.153 0.000 1.283 257 Y CB -0.228 38.102 38.460 -0.216 0.000 1.001 257 Y HN 0.106 nan 8.280 nan 0.000 0.555 258 K N 0.195 120.389 120.400 -0.344 0.000 2.374 258 K HA -0.009 4.311 4.320 0.001 0.000 0.196 258 K C -0.500 176.157 176.600 0.095 0.000 1.023 258 K CA -0.400 55.639 56.287 -0.414 0.000 1.103 258 K CB 0.029 32.146 32.500 -0.640 0.000 0.848 258 K HN 0.295 nan 8.250 nan 0.000 0.528 259 Y N 2.840 123.276 120.300 0.226 0.000 2.713 259 Y HA -0.005 4.546 4.550 0.001 0.000 0.341 259 Y C -1.876 174.135 175.900 0.184 0.000 1.167 259 Y CA -1.976 56.388 58.100 0.441 0.000 1.503 259 Y CB 0.758 39.432 38.460 0.357 0.000 1.199 259 Y HN -0.016 nan 8.280 nan 0.000 0.525 260 P HA -0.113 nan 4.420 nan 0.000 0.216 260 P C 0.913 177.899 177.300 -0.523 0.000 1.150 260 P CA 2.580 65.462 63.100 -0.364 0.000 0.843 260 P CB -0.014 31.521 31.700 -0.275 0.000 0.787 261 G N -0.648 107.427 108.800 -1.209 0.000 2.179 261 G HA2 -0.341 3.620 3.960 0.001 0.000 0.257 261 G HA3 -0.341 3.620 3.960 0.001 0.000 0.257 261 G C 0.139 174.892 174.900 -0.245 0.000 1.010 261 G CA 0.074 44.816 45.100 -0.596 0.000 0.736 261 G HN 0.505 nan 8.290 nan 0.000 0.513 262 K N 0.142 120.367 120.400 -0.291 0.000 2.491 262 K HA 0.355 4.675 4.320 0.001 0.000 0.279 262 K C 1.686 178.255 176.600 -0.052 0.000 1.026 262 K CA 1.258 57.465 56.287 -0.134 0.000 1.070 262 K CB -0.401 32.022 32.500 -0.129 0.000 0.887 262 K HN 1.477 nan 8.250 nan 0.000 0.481 263 G N 2.889 111.674 108.800 -0.025 0.000 2.199 263 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 263 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 263 G C 0.286 175.201 174.900 0.025 0.000 0.982 263 G CA 0.102 45.204 45.100 0.003 0.000 0.632 263 G HN 0.696 nan 8.290 nan 0.000 0.529 264 c N 1.942 120.563 118.600 0.034 0.000 2.656 264 c HA 0.528 5.099 4.570 0.001 0.000 0.391 264 c C -0.482 173.638 174.090 0.049 0.000 1.300 264 c CA -0.859 55.508 56.329 0.063 0.000 2.302 264 c CB 0.370 42.941 42.510 0.101 0.000 2.655 264 c HN 0.520 nan 8.230 nan 0.000 0.656 265 P HA 0.011 nan 4.420 nan 0.000 0.269 265 P C 0.747 178.072 177.300 0.042 0.000 1.200 265 P CA 0.459 63.586 63.100 0.045 0.000 0.779 265 P CB 0.401 32.131 31.700 0.051 0.000 0.841 266 T N -0.239 114.335 114.554 0.032 0.000 2.901 266 T HA 0.247 4.598 4.350 0.001 0.000 0.252 266 T C 0.272 174.991 174.700 0.032 0.000 1.035 266 T CA 0.731 62.848 62.100 0.028 0.000 1.142 266 T CB -0.201 68.679 68.868 0.020 0.000 0.869 266 T HN 0.300 nan 8.240 nan 0.000 0.442 267 L N 0.000 121.242 121.223 0.031 0.000 2.949 267 L HA 0.000 4.341 4.340 0.001 0.000 0.249 267 L CA 0.000 54.859 54.840 0.031 0.000 0.813 267 L CB 0.000 42.077 42.059 0.030 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502