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 3iio_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALAKRIDAAL IVKDGRVVKG SNFENLRDSG DPVELGKFYS EIGIDELSFW DATA SEQUENCE DITASVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE EINTAAVENP SLITQIAQTF GSQAVVVYIA AKRVDGEFMV FTYSGEKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEIVL GSIDRLGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE HRGAGKMEHF LEAFLAGADA AKADSVFHFR EIDVRELKEY LKKHGVNVRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 L N 1.641 122.839 121.223 -0.041 0.000 2.395 2 L HA 0.570 4.910 4.340 0.001 0.000 0.269 2 L C 1.100 177.934 176.870 -0.060 0.000 1.133 2 L CA -0.438 54.378 54.840 -0.041 0.000 0.812 2 L CB 1.318 43.358 42.059 -0.033 0.000 1.125 2 L HN 0.972 nan 8.230 nan 0.000 0.452 3 A N 3.544 126.332 122.820 -0.054 0.000 2.450 3 A HA 0.291 4.611 4.320 0.001 0.000 0.255 3 A C -0.227 177.305 177.584 -0.087 0.000 1.096 3 A CA -0.397 51.599 52.037 -0.069 0.000 0.778 3 A CB 0.060 19.033 19.000 -0.045 0.000 1.031 3 A HN 0.540 nan 8.150 nan 0.000 0.494 4 K N 2.444 122.745 120.400 -0.164 0.000 2.183 4 K HA 0.368 4.689 4.320 0.001 0.000 0.274 4 K C -0.283 176.253 176.600 -0.107 0.000 1.009 4 K CA -0.243 55.902 56.287 -0.236 0.000 0.888 4 K CB 1.800 33.871 32.500 -0.714 0.000 1.078 4 K HN 0.747 nan 8.250 nan 0.000 0.459 5 R N 2.145 122.693 120.500 0.081 0.000 2.532 5 R HA 0.449 4.790 4.340 0.001 0.000 0.295 5 R C -0.374 176.076 176.300 0.251 0.000 0.968 5 R CA -0.726 55.445 56.100 0.119 0.000 0.916 5 R CB 0.934 31.291 30.300 0.096 0.000 1.124 5 R HN 0.416 nan 8.270 nan 0.000 0.463 6 I N 3.516 124.187 120.570 0.169 0.000 2.354 6 I HA 0.243 4.414 4.170 0.001 0.000 0.286 6 I C -0.764 175.414 176.117 0.101 0.000 1.007 6 I CA -0.660 60.761 61.300 0.201 0.000 1.167 6 I CB 1.280 39.335 38.000 0.092 0.000 1.320 6 I HN 0.460 nan 8.210 nan 0.000 0.458 7 D N 5.228 125.725 120.400 0.161 0.000 2.168 7 D HA 0.560 5.200 4.640 0.001 0.000 0.246 7 D C 0.090 176.464 176.300 0.125 0.000 1.050 7 D CA -0.204 53.848 54.000 0.086 0.000 0.857 7 D CB 2.315 43.161 40.800 0.078 0.000 1.169 7 D HN 0.564 nan 8.370 nan 0.000 0.453 8 A N 1.310 124.114 122.820 -0.026 0.000 2.274 8 A HA 0.672 4.992 4.320 0.001 0.000 0.309 8 A C -0.120 177.462 177.584 -0.004 0.000 1.226 8 A CA -0.652 51.373 52.037 -0.020 0.000 0.853 8 A CB 0.699 19.448 19.000 -0.418 0.000 1.146 8 A HN 0.552 nan 8.150 nan 0.000 0.518 9 A N 2.595 125.459 122.820 0.074 0.000 2.274 9 A HA 0.650 4.971 4.320 0.001 0.000 0.309 9 A C -0.755 176.945 177.584 0.194 0.000 1.226 9 A CA -0.309 51.764 52.037 0.061 0.000 0.853 9 A CB 0.099 19.119 19.000 0.033 0.000 1.146 9 A HN 0.741 nan 8.150 nan 0.000 0.518 10 L N 3.677 124.946 121.223 0.077 0.000 2.316 10 L HA 0.411 4.752 4.340 0.001 0.000 0.280 10 L C -0.634 176.354 176.870 0.198 0.000 1.006 10 L CA -0.057 54.859 54.840 0.126 0.000 0.836 10 L CB 1.344 43.436 42.059 0.055 0.000 1.221 10 L HN 0.595 nan 8.230 nan 0.000 0.418 11 I N 3.944 124.638 120.570 0.206 0.000 2.441 11 I HA 0.334 4.505 4.170 0.001 0.000 0.287 11 I C 0.080 176.312 176.117 0.191 0.000 1.049 11 I CA 0.153 61.600 61.300 0.245 0.000 1.381 11 I CB 1.199 39.331 38.000 0.221 0.000 1.409 11 I HN 0.215 nan 8.210 nan 0.000 0.523 12 V N 6.873 126.906 119.914 0.197 0.000 2.841 12 V HA 0.628 4.749 4.120 0.001 0.000 0.310 12 V C -0.635 175.513 176.094 0.090 0.000 1.090 12 V CA -0.758 61.629 62.300 0.144 0.000 0.930 12 V CB 2.360 34.295 31.823 0.186 0.000 1.014 12 V HN 0.779 nan 8.190 nan 0.000 0.425 13 K N 3.741 124.179 120.400 0.063 0.000 2.635 13 K HA 0.292 4.612 4.320 0.001 0.000 0.266 13 K C -1.024 175.592 176.600 0.027 0.000 1.033 13 K CA -0.297 56.014 56.287 0.040 0.000 0.919 13 K CB 1.089 33.621 32.500 0.054 0.000 1.289 13 K HN 0.746 nan 8.250 nan 0.000 0.463 14 D N 3.167 123.572 120.400 0.009 0.000 2.981 14 D HA -0.171 4.470 4.640 0.001 0.000 0.223 14 D C 0.620 176.920 176.300 -0.001 0.000 1.151 14 D CA 1.688 55.689 54.000 0.002 0.000 0.827 14 D CB -1.317 39.488 40.800 0.008 0.000 1.101 14 D HN 1.158 nan 8.370 nan 0.000 0.426 15 G N -0.394 108.404 108.800 -0.003 0.000 2.162 15 G HA2 -0.355 3.605 3.960 0.001 0.000 0.260 15 G HA3 -0.355 3.605 3.960 0.001 0.000 0.260 15 G C 0.221 175.127 174.900 0.009 0.000 0.976 15 G CA 0.477 45.571 45.100 -0.010 0.000 0.655 15 G HN 0.414 nan 8.290 nan 0.000 0.533 16 R N -0.111 120.405 120.500 0.027 0.000 2.514 16 R HA 0.492 4.832 4.340 0.001 0.000 0.301 16 R C 0.167 176.502 176.300 0.059 0.000 0.962 16 R CA -0.772 55.351 56.100 0.038 0.000 0.882 16 R CB 1.956 32.277 30.300 0.036 0.000 1.143 16 R HN 0.103 nan 8.270 nan 0.000 0.452 17 V N 4.032 123.983 119.914 0.061 0.000 2.420 17 V HA -0.028 4.092 4.120 0.001 0.000 0.274 17 V C 0.713 176.845 176.094 0.065 0.000 1.003 17 V CA -0.064 62.271 62.300 0.058 0.000 1.092 17 V CB 0.502 32.337 31.823 0.021 0.000 1.002 17 V HN 0.407 nan 8.190 nan 0.000 0.473 18 V N 7.685 127.648 119.914 0.082 0.000 2.420 18 V HA 0.081 4.202 4.120 0.001 0.000 0.274 18 V C 1.126 177.296 176.094 0.127 0.000 1.003 18 V CA 0.277 62.638 62.300 0.101 0.000 1.092 18 V CB -0.663 31.229 31.823 0.115 0.000 1.002 18 V HN 1.060 nan 8.190 nan 0.000 0.473 19 K N 2.573 123.062 120.400 0.148 0.000 3.456 19 K HA -0.179 4.142 4.320 0.001 0.000 0.297 19 K C 1.052 177.831 176.600 0.297 0.000 1.371 19 K CA 0.390 56.820 56.287 0.237 0.000 0.916 19 K CB -1.639 31.078 32.500 0.362 0.000 1.413 19 K HN 1.401 nan 8.250 nan 0.000 0.474 20 G N 0.800 109.705 108.800 0.175 0.000 2.581 20 G HA2 -0.382 3.579 3.960 0.001 0.000 0.291 20 G HA3 -0.382 3.579 3.960 0.001 0.000 0.291 20 G C -0.224 174.804 174.900 0.213 0.000 1.277 20 G CA 0.720 45.915 45.100 0.157 0.000 0.959 20 G HN 1.186 nan 8.290 nan 0.000 0.554 21 S N -1.496 114.351 115.700 0.246 0.000 2.537 21 S HA 0.566 5.037 4.470 0.001 0.000 0.271 21 S C -0.171 174.542 174.600 0.189 0.000 1.148 21 S CA -0.037 58.337 58.200 0.290 0.000 0.868 21 S CB 1.840 65.234 63.200 0.322 0.000 1.115 21 S HN 0.791 nan 8.310 nan 0.000 0.461 22 N N 0.525 119.284 118.700 0.098 0.000 2.413 22 N HA 0.242 4.982 4.740 0.001 0.000 0.207 22 N C -1.124 174.290 175.510 -0.161 0.000 1.206 22 N CA -0.037 52.990 53.050 -0.038 0.000 0.832 22 N CB -0.593 37.874 38.487 -0.033 0.000 1.037 22 N HN 0.611 nan 8.380 nan 0.000 0.467 23 F N 1.071 121.051 119.950 0.049 0.000 2.434 23 F HA 0.148 4.675 4.527 0.001 0.000 0.358 23 F C 1.563 177.301 175.800 -0.103 0.000 1.136 23 F CA -0.458 57.502 58.000 -0.068 0.000 1.157 23 F CB 0.969 39.840 39.000 -0.215 0.000 1.167 23 F HN -0.007 nan 8.300 nan 0.000 0.539 24 E N 1.929 122.172 120.200 0.073 0.000 2.250 24 E HA -0.114 4.236 4.350 0.001 0.000 0.192 24 E C 1.493 178.084 176.600 -0.016 0.000 0.986 24 E CA 0.415 56.826 56.400 0.019 0.000 0.849 24 E CB -0.248 29.461 29.700 0.014 0.000 0.797 24 E HN 0.640 nan 8.360 nan 0.000 0.482 25 N N 1.483 120.159 118.700 -0.040 0.000 2.635 25 N HA -0.111 4.630 4.740 0.001 0.000 0.191 25 N C 0.457 175.882 175.510 -0.141 0.000 1.155 25 N CA 0.378 53.374 53.050 -0.089 0.000 0.927 25 N CB -0.055 38.364 38.487 -0.113 0.000 0.976 25 N HN 0.168 nan 8.380 nan 0.000 0.448 26 L N 1.063 122.199 121.223 -0.146 0.000 2.282 26 L HA 0.282 4.623 4.340 0.001 0.000 0.288 26 L C 1.766 178.586 176.870 -0.083 0.000 1.033 26 L CA -0.819 53.922 54.840 -0.164 0.000 0.807 26 L CB 1.938 43.867 42.059 -0.216 0.000 1.209 26 L HN -0.079 nan 8.230 nan 0.000 0.423 27 R N 1.663 122.120 120.500 -0.072 0.000 2.168 27 R HA -0.215 4.125 4.340 0.001 0.000 0.242 27 R C 0.048 176.329 176.300 -0.031 0.000 1.123 27 R CA 1.909 57.983 56.100 -0.043 0.000 0.928 27 R CB -0.007 30.270 30.300 -0.038 0.000 0.873 27 R HN 0.679 nan 8.270 nan 0.000 0.434 28 D N -0.869 119.512 120.400 -0.032 0.000 2.471 28 D HA 0.198 4.838 4.640 0.001 0.000 0.245 28 D C 0.268 176.563 176.300 -0.008 0.000 1.116 28 D CA -0.099 53.892 54.000 -0.015 0.000 0.853 28 D CB 1.726 42.520 40.800 -0.009 0.000 1.123 28 D HN 0.047 nan 8.370 nan 0.000 0.540 29 S N 1.756 117.462 115.700 0.010 0.000 2.383 29 S HA -0.069 4.402 4.470 0.001 0.000 0.229 29 S C 1.799 176.432 174.600 0.056 0.000 1.030 29 S CA 0.953 59.179 58.200 0.043 0.000 1.002 29 S CB 0.097 63.335 63.200 0.064 0.000 0.829 29 S HN 0.594 nan 8.310 nan 0.000 0.467 30 G N 0.830 109.656 108.800 0.044 0.000 3.189 30 G HA2 0.101 4.062 3.960 0.001 0.000 0.225 30 G HA3 0.101 4.062 3.960 0.001 0.000 0.225 30 G C -0.237 174.684 174.900 0.035 0.000 1.159 30 G CA -0.277 44.850 45.100 0.045 0.000 0.763 30 G HN 0.357 nan 8.290 nan 0.000 0.549 31 D N 0.789 121.203 120.400 0.023 0.000 2.352 31 D HA 0.255 4.895 4.640 0.001 0.000 0.245 31 D C -1.172 175.148 176.300 0.034 0.000 1.224 31 D CA -2.409 51.601 54.000 0.017 0.000 0.879 31 D CB 1.756 42.556 40.800 -0.001 0.000 1.057 31 D HN -0.039 nan 8.370 nan 0.000 0.491 32 P HA -0.190 nan 4.420 nan 0.000 0.216 32 P C 1.458 178.837 177.300 0.131 0.000 1.153 32 P CA 0.697 63.876 63.100 0.132 0.000 0.858 32 P CB 0.305 32.073 31.700 0.115 0.000 0.789 33 V N -0.126 119.798 119.914 0.017 0.000 2.379 33 V HA -0.202 3.918 4.120 0.001 0.000 0.245 33 V C 2.487 178.589 176.094 0.012 0.000 1.044 33 V CA 1.838 64.124 62.300 -0.023 0.000 1.036 33 V CB -1.129 30.646 31.823 -0.080 0.000 0.664 33 V HN 0.183 nan 8.190 nan 0.000 0.453 34 E N -0.054 120.149 120.200 0.005 0.000 2.072 34 E HA -0.216 4.134 4.350 0.001 0.000 0.190 34 E C 2.179 178.782 176.600 0.006 0.000 0.982 34 E CA 1.058 57.455 56.400 -0.004 0.000 0.803 34 E CB -0.051 29.633 29.700 -0.028 0.000 0.755 34 E HN 0.416 nan 8.360 nan 0.000 0.453 35 L N 0.566 121.793 121.223 0.007 0.000 2.017 35 L HA -0.038 4.303 4.340 0.001 0.000 0.208 35 L C 2.205 179.082 176.870 0.013 0.000 1.073 35 L CA 2.422 57.242 54.840 -0.034 0.000 0.745 35 L CB -0.993 41.073 42.059 0.013 0.000 0.894 35 L HN 0.193 nan 8.230 nan 0.000 0.432 36 G N -0.912 107.987 108.800 0.164 0.000 2.421 36 G HA2 -0.343 3.617 3.960 0.001 0.000 0.216 36 G HA3 -0.343 3.617 3.960 0.001 0.000 0.216 36 G C 1.724 176.713 174.900 0.148 0.000 1.171 36 G CA 0.880 46.129 45.100 0.248 0.000 0.775 36 G HN 0.451 nan 8.290 nan 0.000 0.543 37 K N -0.552 119.898 120.400 0.084 0.000 2.057 37 K HA -0.095 4.225 4.320 0.001 0.000 0.207 37 K C 2.137 178.757 176.600 0.032 0.000 1.049 37 K CA 1.161 57.473 56.287 0.043 0.000 0.931 37 K CB -0.352 32.162 32.500 0.023 0.000 0.714 37 K HN 0.219 nan 8.250 nan 0.000 0.440 38 F N 0.796 120.654 119.950 -0.153 0.000 2.069 38 F HA -0.256 4.271 4.527 0.001 0.000 0.298 38 F C 1.638 177.313 175.800 -0.208 0.000 1.113 38 F CA 1.560 59.406 58.000 -0.256 0.000 1.214 38 F CB -0.621 38.107 39.000 -0.454 0.000 0.978 38 F HN 0.057 nan 8.300 nan 0.000 0.474 39 Y N 0.847 120.952 120.300 -0.325 0.000 2.165 39 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 39 Y C 3.092 178.817 175.900 -0.291 0.000 1.155 39 Y CA 1.393 59.269 58.100 -0.372 0.000 1.164 39 Y CB -1.589 36.774 38.460 -0.161 0.000 0.978 39 Y HN 0.272 nan 8.280 nan 0.000 0.513 40 S N -0.619 115.077 115.700 -0.007 0.000 2.474 40 S HA -0.159 4.311 4.470 0.001 0.000 0.235 40 S C 1.554 176.106 174.600 -0.079 0.000 0.997 40 S CA 1.400 59.584 58.200 -0.028 0.000 0.949 40 S CB -0.317 62.890 63.200 0.012 0.000 0.766 40 S HN 0.599 nan 8.310 nan 0.000 0.517 41 E N 0.884 120.998 120.200 -0.144 0.000 2.276 41 E HA 0.216 4.566 4.350 0.001 0.000 0.193 41 E C 1.646 178.127 176.600 -0.198 0.000 0.983 41 E CA 0.758 57.071 56.400 -0.146 0.000 0.861 41 E CB 0.009 29.633 29.700 -0.128 0.000 0.817 41 E HN 0.874 nan 8.360 nan 0.000 0.485 42 I N -3.579 116.801 120.570 -0.317 0.000 3.904 42 I HA 0.461 4.631 4.170 0.001 0.000 0.333 42 I C 0.991 176.979 176.117 -0.215 0.000 1.361 42 I CA 0.302 61.412 61.300 -0.315 0.000 1.116 42 I CB 0.533 38.197 38.000 -0.560 0.000 1.028 42 I HN 0.109 nan 8.210 nan 0.000 0.398 43 G N 1.401 110.097 108.800 -0.173 0.000 2.192 43 G HA2 -0.132 3.829 3.960 0.001 0.000 0.193 43 G HA3 -0.132 3.829 3.960 0.001 0.000 0.193 43 G C 0.035 174.840 174.900 -0.159 0.000 0.999 43 G CA -0.393 44.621 45.100 -0.143 0.000 0.659 43 G HN 0.252 nan 8.290 nan 0.000 0.503 44 I N 2.050 122.507 120.570 -0.188 0.000 2.588 44 I HA 0.163 4.333 4.170 0.001 0.000 0.283 44 I C 0.937 176.995 176.117 -0.099 0.000 1.119 44 I CA 0.213 61.391 61.300 -0.204 0.000 1.419 44 I CB 0.874 38.696 38.000 -0.295 0.000 1.394 44 I HN 0.081 nan 8.210 nan 0.000 0.562 45 D N 4.561 124.921 120.400 -0.066 0.000 2.201 45 D HA 0.049 4.690 4.640 0.001 0.000 0.209 45 D C 0.321 176.627 176.300 0.010 0.000 0.961 45 D CA 1.058 55.047 54.000 -0.020 0.000 0.861 45 D CB 0.701 41.499 40.800 -0.002 0.000 0.997 45 D HN 0.585 nan 8.370 nan 0.000 0.486 46 E N -0.100 120.108 120.200 0.014 0.000 2.383 46 E HA 0.503 4.853 4.350 0.001 0.000 0.275 46 E C -0.961 175.657 176.600 0.030 0.000 0.918 46 E CA -0.540 55.889 56.400 0.049 0.000 0.764 46 E CB 2.834 32.568 29.700 0.056 0.000 1.252 46 E HN -0.098 nan 8.360 nan 0.000 0.449 47 L N 1.050 122.316 121.223 0.073 0.000 2.346 47 L HA 0.492 4.832 4.340 0.001 0.000 0.274 47 L C -0.381 176.456 176.870 -0.055 0.000 1.007 47 L CA -0.575 54.237 54.840 -0.046 0.000 0.818 47 L CB 2.090 44.104 42.059 -0.075 0.000 1.284 47 L HN 0.347 nan 8.230 nan 0.000 0.424 48 S N 1.796 117.371 115.700 -0.209 0.000 2.473 48 S HA 0.667 5.137 4.470 0.001 0.000 0.307 48 S C -1.019 173.401 174.600 -0.300 0.000 1.094 48 S CA -0.395 57.752 58.200 -0.089 0.000 1.070 48 S CB 0.698 63.904 63.200 0.011 0.000 1.019 48 S HN 0.254 nan 8.310 nan 0.000 0.480 49 F N 2.936 123.035 119.950 0.248 0.000 2.403 49 F HA 0.364 4.891 4.527 0.001 0.000 0.355 49 F C -0.195 175.748 175.800 0.238 0.000 1.119 49 F CA -0.734 57.395 58.000 0.216 0.000 1.007 49 F CB 0.867 39.965 39.000 0.164 0.000 1.194 49 F HN 0.518 nan 8.300 nan 0.000 0.443 50 W N 6.188 127.589 121.300 0.169 0.000 2.314 50 W HA 0.232 4.892 4.660 0.001 0.000 0.310 50 W C -1.069 175.508 176.519 0.097 0.000 1.075 50 W CA -0.466 56.937 57.345 0.097 0.000 1.253 50 W CB 1.191 30.676 29.460 0.041 0.000 1.238 50 W HN 0.483 nan 8.180 nan 0.000 0.440 51 D N 5.882 126.085 120.400 -0.328 0.000 2.168 51 D HA 0.210 4.850 4.640 0.001 0.000 0.246 51 D C 0.447 176.604 176.300 -0.239 0.000 1.050 51 D CA -0.312 53.575 54.000 -0.189 0.000 0.857 51 D CB 1.539 42.243 40.800 -0.159 0.000 1.169 51 D HN 0.572 nan 8.370 nan 0.000 0.453 52 I N -0.226 120.315 120.570 -0.049 0.000 4.102 52 I HA 0.178 4.349 4.170 0.001 0.000 0.325 52 I C 0.021 176.142 176.117 0.007 0.000 1.471 52 I CA -0.538 60.764 61.300 0.003 0.000 1.133 52 I CB 0.485 38.554 38.000 0.115 0.000 1.184 52 I HN 0.011 nan 8.210 nan 0.000 0.451 53 T N 3.411 117.956 114.554 -0.015 0.000 2.709 53 T HA 0.125 4.475 4.350 0.001 0.000 0.269 53 T C 0.654 175.346 174.700 -0.014 0.000 1.008 53 T CA 0.640 62.732 62.100 -0.013 0.000 1.194 53 T CB 0.227 69.077 68.868 -0.030 0.000 0.986 53 T HN 0.511 nan 8.240 nan 0.000 0.508 54 A N 4.878 127.702 122.820 0.006 0.000 2.650 54 A HA 0.554 4.874 4.320 0.001 0.000 0.320 54 A C 1.118 178.707 177.584 0.008 0.000 1.466 54 A CA -0.642 51.403 52.037 0.013 0.000 1.099 54 A CB -0.144 18.873 19.000 0.028 0.000 1.136 54 A HN 0.821 nan 8.150 nan 0.000 0.532 55 S N 0.128 115.827 115.700 -0.001 0.000 4.338 55 S HA -0.213 4.258 4.470 0.001 0.000 0.319 55 S C 1.578 176.179 174.600 0.001 0.000 1.781 55 S CA 1.202 59.399 58.200 -0.004 0.000 1.673 55 S CB -0.267 62.934 63.200 0.001 0.000 0.540 55 S HN 1.214 nan 8.310 nan 0.000 0.269 56 V N 1.182 121.097 119.914 0.002 0.000 3.590 56 V HA 0.022 4.143 4.120 0.001 0.000 0.272 56 V C 1.559 177.649 176.094 -0.008 0.000 1.233 56 V CA 0.995 63.295 62.300 -0.000 0.000 1.182 56 V CB -0.890 30.936 31.823 0.003 0.000 0.901 56 V HN 0.549 nan 8.190 nan 0.000 0.485 57 E N 0.510 120.704 120.200 -0.011 0.000 2.474 57 E HA -0.017 4.333 4.350 0.001 0.000 0.194 57 E C 1.888 178.471 176.600 -0.028 0.000 1.041 57 E CA -0.038 56.352 56.400 -0.017 0.000 0.874 57 E CB 0.250 29.942 29.700 -0.013 0.000 0.914 57 E HN 0.639 nan 8.360 nan 0.000 0.498 58 K N 1.724 122.103 120.400 -0.035 0.000 2.032 58 K HA -0.184 4.137 4.320 0.001 0.000 0.209 58 K C 2.226 178.785 176.600 -0.069 0.000 1.048 58 K CA 1.277 57.530 56.287 -0.056 0.000 0.927 58 K CB 0.046 32.506 32.500 -0.067 0.000 0.712 58 K HN -0.061 nan 8.250 nan 0.000 0.441 59 R N 0.901 121.365 120.500 -0.061 0.000 2.073 59 R HA -0.144 4.196 4.340 0.001 0.000 0.234 59 R C 2.288 178.553 176.300 -0.058 0.000 1.134 59 R CA 1.806 57.867 56.100 -0.065 0.000 0.952 59 R CB -0.099 30.172 30.300 -0.049 0.000 0.850 59 R HN 0.069 nan 8.270 nan 0.000 0.433 60 K N -0.603 119.770 120.400 -0.045 0.000 2.155 60 K HA -0.059 4.261 4.320 0.001 0.000 0.203 60 K C 1.697 178.270 176.600 -0.045 0.000 1.052 60 K CA 1.601 57.864 56.287 -0.040 0.000 0.948 60 K CB 0.105 32.587 32.500 -0.030 0.000 0.728 60 K HN 0.196 nan 8.250 nan 0.000 0.448 61 T N 1.567 116.092 114.554 -0.048 0.000 2.708 61 T HA -0.150 4.200 4.350 0.001 0.000 0.266 61 T C 1.849 176.510 174.700 -0.064 0.000 1.037 61 T CA 1.620 63.690 62.100 -0.050 0.000 1.146 61 T CB -0.079 68.763 68.868 -0.045 0.000 0.865 61 T HN 0.234 nan 8.240 nan 0.000 0.435 62 M N 0.253 119.809 119.600 -0.074 0.000 2.132 62 M HA 0.018 4.498 4.480 0.001 0.000 0.263 62 M C 2.238 178.494 176.300 -0.073 0.000 1.065 62 M CA 1.469 56.720 55.300 -0.083 0.000 1.122 62 M CB -0.534 32.004 32.600 -0.104 0.000 1.365 62 M HN 0.182 nan 8.290 nan 0.000 0.411 63 L N -0.212 120.972 121.223 -0.066 0.000 2.056 63 L HA -0.172 4.168 4.340 0.001 0.000 0.207 63 L C 2.317 179.156 176.870 -0.051 0.000 1.078 63 L CA 1.262 56.069 54.840 -0.055 0.000 0.749 63 L CB -0.524 41.505 42.059 -0.050 0.000 0.901 63 L HN 0.304 nan 8.230 nan 0.000 0.433 64 E N -0.164 120.003 120.200 -0.055 0.000 2.153 64 E HA -0.258 4.092 4.350 0.001 0.000 0.194 64 E C 2.083 178.632 176.600 -0.085 0.000 0.988 64 E CA 1.057 57.422 56.400 -0.059 0.000 0.811 64 E CB -0.097 29.572 29.700 -0.052 0.000 0.746 64 E HN 0.277 nan 8.360 nan 0.000 0.466 65 L N 0.835 121.993 121.223 -0.107 0.000 2.027 65 L HA -0.142 4.198 4.340 0.001 0.000 0.206 65 L C 2.466 179.203 176.870 -0.222 0.000 1.074 65 L CA 1.402 56.132 54.840 -0.184 0.000 0.745 65 L CB -0.488 41.450 42.059 -0.202 0.000 0.898 65 L HN 0.089 nan 8.230 nan 0.000 0.433 66 V N -3.090 116.767 119.914 -0.096 0.000 2.427 66 V HA -0.219 3.902 4.120 0.001 0.000 0.248 66 V C 2.259 178.379 176.094 0.043 0.000 1.051 66 V CA 1.811 64.153 62.300 0.070 0.000 1.048 66 V CB -0.971 30.970 31.823 0.195 0.000 0.666 66 V HN 0.578 nan 8.190 nan 0.000 0.456 67 E N 0.694 120.885 120.200 -0.015 0.000 2.023 67 E HA -0.248 4.102 4.350 0.001 0.000 0.196 67 E C 2.352 178.915 176.600 -0.062 0.000 1.003 67 E CA 2.017 58.404 56.400 -0.023 0.000 0.809 67 E CB -0.172 29.509 29.700 -0.032 0.000 0.755 67 E HN 0.648 nan 8.360 nan 0.000 0.449 68 K N 0.094 120.431 120.400 -0.105 0.000 2.063 68 K HA -0.139 4.181 4.320 0.001 0.000 0.208 68 K C 2.164 178.661 176.600 -0.172 0.000 1.048 68 K CA 1.177 57.392 56.287 -0.121 0.000 0.928 68 K CB -0.084 32.343 32.500 -0.123 0.000 0.713 68 K HN 0.021 nan 8.250 nan 0.000 0.442 69 V N 1.307 121.041 119.914 -0.300 0.000 2.295 69 V HA -0.256 3.864 4.120 0.001 0.000 0.246 69 V C 2.351 178.237 176.094 -0.346 0.000 1.049 69 V CA 2.046 64.060 62.300 -0.476 0.000 1.024 69 V CB -0.687 30.504 31.823 -1.053 0.000 0.648 69 V HN 0.365 nan 8.190 nan 0.000 0.447 70 A N 0.932 123.658 122.820 -0.157 0.000 1.940 70 A HA -0.272 4.049 4.320 0.001 0.000 0.219 70 A C 2.123 179.723 177.584 0.026 0.000 1.176 70 A CA 2.081 54.166 52.037 0.080 0.000 0.631 70 A CB -0.467 18.650 19.000 0.194 0.000 0.814 70 A HN 0.820 nan 8.150 nan 0.000 0.446 71 E N -1.314 118.876 120.200 -0.017 0.000 2.371 71 E HA -0.057 4.293 4.350 0.001 0.000 0.194 71 E C 1.780 178.367 176.600 -0.022 0.000 1.012 71 E CA 0.970 57.363 56.400 -0.012 0.000 0.860 71 E CB -0.116 29.575 29.700 -0.016 0.000 0.811 71 E HN 0.702 nan 8.360 nan 0.000 0.502 72 Q N 0.091 119.862 119.800 -0.048 0.000 2.281 72 Q HA 0.328 4.668 4.340 0.001 0.000 0.215 72 Q C -0.353 175.629 176.000 -0.031 0.000 0.867 72 Q CA -0.093 55.686 55.803 -0.041 0.000 0.940 72 Q CB 0.719 29.426 28.738 -0.052 0.000 1.111 72 Q HN 0.222 nan 8.270 nan 0.000 0.513 73 I N -0.046 120.503 120.570 -0.035 0.000 2.608 73 I HA 0.167 4.337 4.170 0.001 0.000 0.295 73 I C -0.221 175.919 176.117 0.038 0.000 1.049 73 I CA -0.377 60.916 61.300 -0.010 0.000 1.063 73 I CB 2.048 40.017 38.000 -0.051 0.000 1.248 73 I HN -0.148 nan 8.210 nan 0.000 0.424 74 D N 4.071 124.499 120.400 0.046 0.000 2.379 74 D HA 0.226 4.867 4.640 0.001 0.000 0.208 74 D C 0.204 176.551 176.300 0.077 0.000 1.065 74 D CA 0.271 54.305 54.000 0.056 0.000 0.848 74 D CB 0.404 41.223 40.800 0.032 0.000 0.949 74 D HN 0.423 nan 8.370 nan 0.000 0.509 75 I N -2.318 118.312 120.570 0.099 0.000 2.793 75 I HA 0.574 4.744 4.170 0.001 0.000 0.313 75 I C -2.385 173.846 176.117 0.190 0.000 0.998 75 I CA -2.463 58.903 61.300 0.109 0.000 1.140 75 I CB 0.951 38.998 38.000 0.078 0.000 1.327 75 I HN -0.359 nan 8.210 nan 0.000 0.491 76 P HA 0.214 nan 4.420 nan 0.000 0.268 76 P C -1.198 176.277 177.300 0.292 0.000 1.205 76 P CA 0.208 63.411 63.100 0.171 0.000 0.771 76 P CB 0.198 31.945 31.700 0.079 0.000 0.858 77 F N -1.150 118.860 119.950 0.100 0.000 2.588 77 F HA 0.740 5.267 4.527 0.001 0.000 0.310 77 F C -0.866 175.020 175.800 0.143 0.000 1.082 77 F CA -0.797 57.299 58.000 0.161 0.000 0.929 77 F CB 1.345 40.549 39.000 0.339 0.000 1.254 77 F HN 0.034 nan 8.300 nan 0.000 0.455 78 T N 2.942 117.633 114.554 0.228 0.000 2.855 78 T HA 0.630 4.980 4.350 0.001 0.000 0.281 78 T C -0.563 174.320 174.700 0.304 0.000 1.007 78 T CA -0.665 61.509 62.100 0.124 0.000 1.009 78 T CB 1.664 70.602 68.868 0.117 0.000 0.983 78 T HN 0.825 nan 8.240 nan 0.000 0.455 79 V N -0.083 119.931 119.914 0.166 0.000 2.680 79 V HA 1.081 5.202 4.120 0.001 0.000 0.309 79 V C 0.013 176.147 176.094 0.067 0.000 1.052 79 V CA -0.539 61.873 62.300 0.186 0.000 0.908 79 V CB 1.407 33.295 31.823 0.108 0.000 1.001 79 V HN 1.103 nan 8.190 nan 0.000 0.431 80 G N 0.618 109.407 108.800 -0.018 0.000 2.645 80 G HA2 0.805 4.766 3.960 0.001 0.000 0.292 80 G HA3 0.805 4.766 3.960 0.001 0.000 0.292 80 G C -0.099 174.175 174.900 -1.042 0.000 1.415 80 G CA -0.320 44.611 45.100 -0.283 0.000 0.785 80 G HN 2.212 nan 8.290 nan 0.000 0.483 81 G N -1.527 106.178 108.800 -1.825 0.000 2.607 81 G HA2 0.511 4.471 3.960 0.001 0.000 0.613 81 G HA3 0.511 4.471 3.960 0.001 0.000 0.613 81 G C 0.971 175.426 174.900 -0.743 0.000 1.099 81 G CA 0.824 44.942 45.100 -1.636 0.000 1.280 81 G HN 2.651 nan 8.290 nan 0.000 0.573 82 G N 0.033 108.514 108.800 -0.532 0.000 2.295 82 G HA2 -0.165 3.796 3.960 0.001 0.000 0.287 82 G HA3 -0.165 3.796 3.960 0.001 0.000 0.287 82 G C 0.361 174.821 174.900 -0.734 0.000 1.055 82 G CA 0.438 45.210 45.100 -0.547 0.000 0.922 82 G HN 1.602 nan 8.290 nan 0.000 0.503 83 I N 0.081 120.379 120.570 -0.454 0.000 2.291 83 I HA 0.293 4.463 4.170 0.001 0.000 0.290 83 I C 1.195 177.239 176.117 -0.123 0.000 1.050 83 I CA -0.621 60.512 61.300 -0.278 0.000 1.245 83 I CB 0.642 38.546 38.000 -0.161 0.000 1.405 83 I HN 0.284 nan 8.210 nan 0.000 0.478 84 H N 3.072 122.137 119.070 -0.008 0.000 2.648 84 H HA 0.098 4.654 4.556 0.001 0.000 0.265 84 H C -0.509 174.849 175.328 0.050 0.000 0.961 84 H CA -0.314 55.748 56.048 0.023 0.000 1.185 84 H CB 0.539 30.314 29.762 0.021 0.000 1.449 84 H HN 0.694 nan 8.280 nan 0.000 0.523 85 D N -2.184 118.310 120.400 0.157 0.000 2.643 85 D HA -0.013 4.628 4.640 0.001 0.000 0.283 85 D C 0.339 176.735 176.300 0.162 0.000 1.242 85 D CA -0.840 53.258 54.000 0.164 0.000 0.863 85 D CB 0.161 41.053 40.800 0.153 0.000 1.382 85 D HN -0.150 nan 8.370 nan 0.000 0.444 86 F N 0.838 120.831 119.950 0.072 0.000 2.095 86 F HA -0.148 4.379 4.527 0.001 0.000 0.298 86 F C 1.935 177.781 175.800 0.078 0.000 1.104 86 F CA 1.772 59.822 58.000 0.083 0.000 1.232 86 F CB -0.009 39.044 39.000 0.090 0.000 0.987 86 F HN 0.289 nan 8.300 nan 0.000 0.475 87 E N -0.360 119.843 120.200 0.006 0.000 2.106 87 E HA -0.131 4.220 4.350 0.001 0.000 0.192 87 E C 2.216 178.730 176.600 -0.143 0.000 0.984 87 E CA 1.674 58.026 56.400 -0.080 0.000 0.806 87 E CB -1.111 28.620 29.700 0.051 0.000 0.750 87 E HN 0.419 nan 8.360 nan 0.000 0.458 88 T N 1.690 116.184 114.554 -0.100 0.000 2.701 88 T HA -0.076 4.274 4.350 0.001 0.000 0.263 88 T C 2.079 176.669 174.700 -0.183 0.000 1.040 88 T CA 1.609 63.640 62.100 -0.115 0.000 1.147 88 T CB -0.345 68.471 68.868 -0.086 0.000 0.865 88 T HN 0.291 nan 8.240 nan 0.000 0.426 89 A N 1.345 124.038 122.820 -0.212 0.000 1.865 89 A HA -0.151 4.170 4.320 0.001 0.000 0.217 89 A C 2.594 179.921 177.584 -0.428 0.000 1.191 89 A CA 2.282 54.155 52.037 -0.272 0.000 0.623 89 A CB -1.346 17.534 19.000 -0.199 0.000 0.826 89 A HN 0.422 nan 8.150 nan 0.000 0.444 90 S N -0.833 114.538 115.700 -0.548 0.000 2.368 90 S HA -0.284 4.187 4.470 0.001 0.000 0.226 90 S C 2.085 176.517 174.600 -0.280 0.000 1.044 90 S CA 2.062 59.977 58.200 -0.475 0.000 1.062 90 S CB -0.374 62.494 63.200 -0.553 0.000 0.931 90 S HN 0.698 nan 8.310 nan 0.000 0.440 91 E N -0.061 120.013 120.200 -0.209 0.000 2.110 91 E HA -0.118 4.232 4.350 0.001 0.000 0.193 91 E C 2.128 178.640 176.600 -0.146 0.000 0.988 91 E CA 1.129 57.453 56.400 -0.127 0.000 0.804 91 E CB -0.161 29.482 29.700 -0.094 0.000 0.745 91 E HN 0.541 nan 8.360 nan 0.000 0.458 92 L N 0.443 121.550 121.223 -0.193 0.000 2.027 92 L HA -0.172 4.168 4.340 0.001 0.000 0.206 92 L C 2.508 179.241 176.870 -0.229 0.000 1.074 92 L CA 0.899 55.629 54.840 -0.182 0.000 0.745 92 L CB -0.348 41.601 42.059 -0.182 0.000 0.898 92 L HN 0.212 nan 8.230 nan 0.000 0.433 93 I N -0.184 120.169 120.570 -0.362 0.000 2.099 93 I HA -0.343 3.827 4.170 0.001 0.000 0.239 93 I C 2.437 178.405 176.117 -0.247 0.000 1.066 93 I CA 1.518 62.556 61.300 -0.436 0.000 1.324 93 I CB -0.399 37.053 38.000 -0.914 0.000 1.037 93 I HN 0.171 nan 8.210 nan 0.000 0.401 94 L N 0.097 121.218 121.223 -0.170 0.000 2.137 94 L HA -0.247 4.093 4.340 0.001 0.000 0.213 94 L C 2.488 179.343 176.870 -0.026 0.000 1.085 94 L CA 1.235 56.063 54.840 -0.020 0.000 0.760 94 L CB -0.511 41.567 42.059 0.032 0.000 0.893 94 L HN 0.194 nan 8.230 nan 0.000 0.434 95 R N -0.441 120.027 120.500 -0.053 0.000 2.297 95 R HA 0.061 4.402 4.340 0.001 0.000 0.197 95 R C 1.151 177.456 176.300 0.009 0.000 0.943 95 R CA 0.895 56.982 56.100 -0.022 0.000 1.038 95 R CB 0.333 30.614 30.300 -0.031 0.000 0.957 95 R HN 0.363 nan 8.270 nan 0.000 0.484 96 G N -2.452 106.341 108.800 -0.011 0.000 2.485 96 G HA2 -0.125 3.836 3.960 0.001 0.000 0.181 96 G HA3 -0.125 3.836 3.960 0.001 0.000 0.181 96 G C -0.072 174.784 174.900 -0.075 0.000 0.999 96 G CA -0.269 44.861 45.100 0.051 0.000 0.721 96 G HN 0.422 nan 8.290 nan 0.000 0.486 97 A N 0.846 123.495 122.820 -0.286 0.000 2.450 97 A HA 0.544 4.864 4.320 0.001 0.000 0.255 97 A C 1.100 178.336 177.584 -0.580 0.000 1.096 97 A CA 0.735 52.302 52.037 -0.783 0.000 0.778 97 A CB 0.292 18.988 19.000 -0.508 0.000 1.031 97 A HN 0.193 nan 8.150 nan 0.000 0.494 98 D N 1.235 121.237 120.400 -0.663 0.000 2.194 98 D HA 0.009 4.649 4.640 0.001 0.000 0.204 98 D C 0.127 176.277 176.300 -0.249 0.000 0.964 98 D CA 1.331 55.140 54.000 -0.318 0.000 0.846 98 D CB 0.257 40.935 40.800 -0.203 0.000 0.962 98 D HN 0.637 nan 8.370 nan 0.000 0.490 99 K N 0.343 120.574 120.400 -0.281 0.000 2.508 99 K HA 0.460 4.781 4.320 0.001 0.000 0.260 99 K C -0.833 175.675 176.600 -0.153 0.000 0.949 99 K CA -0.817 55.371 56.287 -0.165 0.000 0.834 99 K CB 3.414 35.868 32.500 -0.076 0.000 1.365 99 K HN -0.211 nan 8.250 nan 0.000 0.437 100 V N -1.815 118.034 119.914 -0.108 0.000 2.513 100 V HA 0.473 4.593 4.120 0.001 0.000 0.299 100 V C -0.383 175.728 176.094 0.028 0.000 1.035 100 V CA -0.731 61.531 62.300 -0.062 0.000 0.889 100 V CB 1.588 33.346 31.823 -0.109 0.000 0.988 100 V HN 0.867 nan 8.190 nan 0.000 0.440 101 E N 4.280 124.536 120.200 0.095 0.000 2.174 101 E HA 0.663 5.014 4.350 0.001 0.000 0.282 101 E C -0.807 175.929 176.600 0.227 0.000 0.992 101 E CA -0.732 55.791 56.400 0.204 0.000 0.803 101 E CB 1.472 31.385 29.700 0.355 0.000 1.090 101 E HN 0.886 nan 8.360 nan 0.000 0.396 102 I N 1.726 122.433 120.570 0.229 0.000 2.785 102 I HA 0.586 4.756 4.170 0.001 0.000 0.302 102 I C -0.340 175.954 176.117 0.294 0.000 1.069 102 I CA -0.800 60.639 61.300 0.232 0.000 1.045 102 I CB 2.003 40.106 38.000 0.172 0.000 1.236 102 I HN 0.417 nan 8.210 nan 0.000 0.429 103 N N 1.974 120.846 118.700 0.286 0.000 3.234 103 N HA 0.097 4.837 4.740 0.001 0.000 0.237 103 N C 1.189 176.815 175.510 0.192 0.000 1.372 103 N CA 1.081 54.302 53.050 0.285 0.000 1.273 103 N CB 0.181 38.826 38.487 0.262 0.000 0.973 103 N HN 0.710 nan 8.380 nan 0.000 0.898 104 T N 1.092 115.694 114.554 0.081 0.000 2.720 104 T HA -0.007 4.344 4.350 0.001 0.000 0.268 104 T C 1.682 176.368 174.700 -0.023 0.000 1.037 104 T CA 1.916 63.960 62.100 -0.095 0.000 1.144 104 T CB -0.652 67.982 68.868 -0.390 0.000 0.864 104 T HN 0.493 nan 8.240 nan 0.000 0.444 105 A N 1.054 123.926 122.820 0.087 0.000 1.969 105 A HA 0.217 4.538 4.320 0.001 0.000 0.218 105 A C 2.574 180.245 177.584 0.146 0.000 1.169 105 A CA 1.702 53.813 52.037 0.123 0.000 0.635 105 A CB -0.868 18.276 19.000 0.239 0.000 0.810 105 A HN 0.509 nan 8.150 nan 0.000 0.445 106 A N -0.574 122.369 122.820 0.205 0.000 1.898 106 A HA 0.053 4.374 4.320 0.001 0.000 0.216 106 A C 2.186 179.976 177.584 0.343 0.000 1.181 106 A CA 1.616 53.835 52.037 0.303 0.000 0.620 106 A CB -0.790 18.441 19.000 0.384 0.000 0.819 106 A HN 0.349 nan 8.150 nan 0.000 0.442 107 V N -0.033 119.977 119.914 0.159 0.000 2.358 107 V HA -0.238 3.883 4.120 0.001 0.000 0.246 107 V C 2.343 178.355 176.094 -0.135 0.000 1.047 107 V CA 2.306 64.461 62.300 -0.243 0.000 1.035 107 V CB -0.708 30.886 31.823 -0.381 0.000 0.658 107 V HN 0.635 nan 8.190 nan 0.000 0.452 108 E N -0.159 120.021 120.200 -0.034 0.000 2.230 108 E HA -0.052 4.299 4.350 0.001 0.000 0.192 108 E C 0.833 177.452 176.600 0.032 0.000 0.987 108 E CA 0.568 56.962 56.400 -0.010 0.000 0.841 108 E CB 0.138 29.837 29.700 -0.002 0.000 0.783 108 E HN 0.499 nan 8.360 nan 0.000 0.481 109 N N -0.182 118.564 118.700 0.077 0.000 2.750 109 N HA 0.134 4.875 4.740 0.001 0.000 0.253 109 N C -2.460 173.139 175.510 0.149 0.000 1.408 109 N CA -1.927 51.182 53.050 0.098 0.000 0.780 109 N CB 0.988 39.526 38.487 0.086 0.000 1.191 109 N HN -0.246 nan 8.380 nan 0.000 0.511 110 P HA -0.125 nan 4.420 nan 0.000 0.216 110 P C 1.217 178.610 177.300 0.154 0.000 1.150 110 P CA 1.079 64.327 63.100 0.247 0.000 0.843 110 P CB 0.384 32.249 31.700 0.275 0.000 0.787 111 S N -0.770 114.998 115.700 0.113 0.000 2.387 111 S HA -0.193 4.278 4.470 0.001 0.000 0.230 111 S C 1.726 176.378 174.600 0.086 0.000 1.035 111 S CA 1.039 59.285 58.200 0.078 0.000 1.014 111 S CB -1.167 62.066 63.200 0.054 0.000 0.836 111 S HN 0.055 nan 8.310 nan 0.000 0.466 112 L N 1.935 123.228 121.223 0.117 0.000 2.034 112 L HA -0.186 4.154 4.340 0.001 0.000 0.217 112 L C 1.849 178.814 176.870 0.159 0.000 1.077 112 L CA 1.753 56.685 54.840 0.152 0.000 0.769 112 L CB -0.770 41.389 42.059 0.166 0.000 0.890 112 L HN 0.346 nan 8.230 nan 0.000 0.435 113 I N -1.187 119.465 120.570 0.136 0.000 2.118 113 I HA -0.390 3.781 4.170 0.001 0.000 0.241 113 I C 2.209 178.385 176.117 0.098 0.000 1.070 113 I CA 2.081 63.447 61.300 0.109 0.000 1.327 113 I CB -0.800 37.240 38.000 0.068 0.000 1.034 113 I HN 0.317 nan 8.210 nan 0.000 0.405 114 T N -0.280 114.318 114.554 0.073 0.000 2.821 114 T HA -0.181 4.169 4.350 0.001 0.000 0.267 114 T C 1.865 176.593 174.700 0.046 0.000 1.046 114 T CA 1.089 63.217 62.100 0.047 0.000 1.139 114 T CB -0.200 68.683 68.868 0.025 0.000 0.871 114 T HN 0.403 nan 8.240 nan 0.000 0.454 115 Q N 0.218 120.047 119.800 0.049 0.000 2.079 115 Q HA 0.005 4.346 4.340 0.001 0.000 0.200 115 Q C 2.348 178.438 176.000 0.151 0.000 0.974 115 Q CA 1.170 56.954 55.803 -0.032 0.000 0.840 115 Q CB -0.315 28.374 28.738 -0.082 0.000 0.898 115 Q HN 0.542 nan 8.270 nan 0.000 0.430 116 I N 0.321 121.112 120.570 0.370 0.000 2.353 116 I HA -0.200 3.970 4.170 0.001 0.000 0.248 116 I C 2.390 178.744 176.117 0.396 0.000 1.119 116 I CA 0.823 62.455 61.300 0.554 0.000 1.417 116 I CB -0.343 37.867 38.000 0.350 0.000 1.078 116 I HN 0.098 nan 8.210 nan 0.000 0.421 117 A N 0.284 123.234 122.820 0.216 0.000 1.898 117 A HA -0.227 4.093 4.320 0.001 0.000 0.216 117 A C 2.287 179.932 177.584 0.101 0.000 1.181 117 A CA 1.434 53.556 52.037 0.143 0.000 0.620 117 A CB -0.572 18.478 19.000 0.082 0.000 0.819 117 A HN 0.432 nan 8.150 nan 0.000 0.442 118 Q N -1.050 118.786 119.800 0.060 0.000 2.167 118 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 118 Q C 1.976 177.957 176.000 -0.033 0.000 0.970 118 Q CA 1.813 57.616 55.803 0.001 0.000 0.855 118 Q CB -0.135 28.581 28.738 -0.038 0.000 0.911 118 Q HN 0.693 nan 8.270 nan 0.000 0.438 119 T N -0.619 113.920 114.554 -0.025 0.000 2.866 119 T HA 0.017 4.368 4.350 0.001 0.000 0.250 119 T C 0.920 175.424 174.700 -0.328 0.000 1.033 119 T CA 0.768 62.740 62.100 -0.214 0.000 1.145 119 T CB -0.025 68.706 68.868 -0.228 0.000 0.866 119 T HN 0.147 nan 8.240 nan 0.000 0.434 120 F N 1.084 121.096 119.950 0.104 0.000 2.721 120 F HA 0.482 5.009 4.527 0.001 0.000 0.301 120 F C 1.469 177.289 175.800 0.034 0.000 1.096 120 F CA 0.008 58.043 58.000 0.058 0.000 1.308 120 F CB 0.101 39.128 39.000 0.046 0.000 1.086 120 F HN 0.318 nan 8.300 nan 0.000 0.587 121 G N -0.028 108.870 108.800 0.164 0.000 2.719 121 G HA2 -0.192 3.768 3.960 0.001 0.000 0.686 121 G HA3 -0.192 3.768 3.960 0.001 0.000 0.686 121 G C 0.583 175.543 174.900 0.100 0.000 1.201 121 G CA -0.363 44.798 45.100 0.101 0.000 0.768 121 G HN -0.006 nan 8.290 nan 0.000 0.629 122 S N 0.575 116.311 115.700 0.060 0.000 2.420 122 S HA -0.224 4.246 4.470 0.001 0.000 0.237 122 S C 2.479 177.102 174.600 0.039 0.000 1.023 122 S CA 2.181 60.407 58.200 0.044 0.000 0.991 122 S CB -0.136 63.076 63.200 0.020 0.000 0.792 122 S HN 1.034 nan 8.310 nan 0.000 0.488 123 Q N 1.420 121.243 119.800 0.038 0.000 2.297 123 Q HA 0.145 4.485 4.340 0.001 0.000 0.204 123 Q C 1.758 177.767 176.000 0.015 0.000 0.962 123 Q CA 1.390 57.206 55.803 0.023 0.000 0.879 123 Q CB -0.654 28.096 28.738 0.019 0.000 0.947 123 Q HN 0.474 nan 8.270 nan 0.000 0.462 124 A N 0.779 123.618 122.820 0.031 0.000 2.119 124 A HA 0.187 4.507 4.320 0.001 0.000 0.217 124 A C 0.754 178.332 177.584 -0.010 0.000 1.153 124 A CA 0.487 52.520 52.037 -0.006 0.000 0.692 124 A CB 0.165 19.177 19.000 0.020 0.000 0.799 124 A HN 0.147 nan 8.150 nan 0.000 0.458 125 V N 1.287 121.217 119.914 0.026 0.000 2.311 125 V HA 0.364 4.484 4.120 0.001 0.000 0.275 125 V C -0.549 175.563 176.094 0.031 0.000 1.022 125 V CA -0.617 61.706 62.300 0.037 0.000 0.830 125 V CB 1.082 32.941 31.823 0.060 0.000 1.012 125 V HN 0.069 nan 8.190 nan 0.000 0.452 126 V N 5.587 125.527 119.914 0.043 0.000 2.435 126 V HA 0.463 4.583 4.120 0.001 0.000 0.290 126 V C -0.017 176.135 176.094 0.096 0.000 1.030 126 V CA -0.601 61.733 62.300 0.056 0.000 0.881 126 V CB 1.940 33.804 31.823 0.068 0.000 0.983 126 V HN 0.598 nan 8.190 nan 0.000 0.445 127 V N 5.138 125.096 119.914 0.074 0.000 2.370 127 V HA 0.315 4.436 4.120 0.001 0.000 0.283 127 V C -0.635 175.540 176.094 0.135 0.000 1.023 127 V CA -0.736 61.636 62.300 0.120 0.000 0.857 127 V CB 1.298 33.145 31.823 0.040 0.000 0.985 127 V HN 0.787 nan 8.190 nan 0.000 0.443 128 Y N 5.880 126.240 120.300 0.101 0.000 2.393 128 Y HA 0.537 5.088 4.550 0.001 0.000 0.338 128 Y C 0.112 176.091 175.900 0.132 0.000 1.029 128 Y CA -0.263 57.880 58.100 0.071 0.000 1.239 128 Y CB 0.798 39.268 38.460 0.017 0.000 1.170 128 Y HN 0.534 nan 8.280 nan 0.000 0.515 129 I N 6.967 127.567 120.570 0.049 0.000 2.359 129 I HA 0.367 4.537 4.170 0.001 0.000 0.284 129 I C -0.218 175.993 176.117 0.157 0.000 1.018 129 I CA -0.713 60.717 61.300 0.217 0.000 1.173 129 I CB 1.044 39.159 38.000 0.192 0.000 1.326 129 I HN 0.703 nan 8.210 nan 0.000 0.462 130 A N 5.596 128.636 122.820 0.367 0.000 2.404 130 A HA 0.783 5.103 4.320 0.001 0.000 0.273 130 A C 0.131 177.849 177.584 0.224 0.000 1.144 130 A CA -0.087 52.134 52.037 0.307 0.000 0.806 130 A CB 0.299 19.490 19.000 0.318 0.000 1.080 130 A HN 0.803 nan 8.150 nan 0.000 0.509 131 A N 2.954 125.847 122.820 0.122 0.000 2.479 131 A HA 0.909 5.229 4.320 0.001 0.000 0.296 131 A C -0.333 177.262 177.584 0.018 0.000 1.121 131 A CA -0.702 51.417 52.037 0.135 0.000 0.743 131 A CB 1.575 20.639 19.000 0.106 0.000 1.323 131 A HN 0.816 nan 8.150 nan 0.000 0.415 132 K N 0.277 120.715 120.400 0.063 0.000 2.562 132 K HA 0.354 4.674 4.320 0.001 0.000 0.267 132 K C -1.179 175.462 176.600 0.069 0.000 0.938 132 K CA -0.661 55.573 56.287 -0.088 0.000 0.840 132 K CB 1.936 34.059 32.500 -0.628 0.000 1.390 132 K HN 0.777 nan 8.250 nan 0.000 0.428 133 R N 1.555 122.049 120.500 -0.010 0.000 2.370 133 R HA 0.253 4.593 4.340 0.001 0.000 0.309 133 R C -0.738 175.527 176.300 -0.058 0.000 1.059 133 R CA -0.122 55.903 56.100 -0.126 0.000 0.981 133 R CB 0.656 30.840 30.300 -0.192 0.000 0.972 133 R HN 0.144 nan 8.270 nan 0.000 0.437 134 V N 3.866 123.766 119.914 -0.024 0.000 2.488 134 V HA 0.090 4.211 4.120 0.001 0.000 0.293 134 V C -0.150 175.930 176.094 -0.022 0.000 1.027 134 V CA -0.735 61.584 62.300 0.032 0.000 0.862 134 V CB 1.646 33.565 31.823 0.160 0.000 1.008 134 V HN 0.930 nan 8.190 nan 0.000 0.428 135 D N 4.218 124.596 120.400 -0.037 0.000 2.708 135 D HA -0.204 4.436 4.640 0.001 0.000 0.236 135 D C 1.293 177.543 176.300 -0.084 0.000 1.146 135 D CA 1.478 55.449 54.000 -0.049 0.000 0.662 135 D CB -0.570 40.215 40.800 -0.026 0.000 1.059 135 D HN 1.478 nan 8.370 nan 0.000 0.428 136 G N 0.335 109.053 108.800 -0.137 0.000 2.153 136 G HA2 -0.329 3.631 3.960 0.001 0.000 0.252 136 G HA3 -0.329 3.631 3.960 0.001 0.000 0.252 136 G C 0.053 174.790 174.900 -0.271 0.000 0.994 136 G CA 0.823 45.802 45.100 -0.202 0.000 0.698 136 G HN 0.504 nan 8.290 nan 0.000 0.521 137 E N -1.022 119.028 120.200 -0.250 0.000 2.248 137 E HA 0.605 4.956 4.350 0.001 0.000 0.267 137 E C -0.534 175.922 176.600 -0.239 0.000 0.877 137 E CA -1.007 55.256 56.400 -0.229 0.000 0.759 137 E CB 0.884 30.548 29.700 -0.061 0.000 1.182 137 E HN 0.064 nan 8.360 nan 0.000 0.418 138 F N 3.520 123.358 119.950 -0.187 0.000 2.471 138 F HA 0.199 4.726 4.527 0.001 0.000 0.365 138 F C 0.165 175.978 175.800 0.021 0.000 1.095 138 F CA -0.009 57.901 58.000 -0.151 0.000 1.174 138 F CB 0.288 39.071 39.000 -0.363 0.000 1.105 138 F HN 0.172 nan 8.300 nan 0.000 0.535 139 M N 3.773 123.553 119.600 0.300 0.000 2.436 139 M HA 0.367 4.848 4.480 0.001 0.000 0.331 139 M C -0.633 175.904 176.300 0.395 0.000 1.135 139 M CA -0.980 54.499 55.300 0.298 0.000 0.987 139 M CB 1.740 34.518 32.600 0.297 0.000 1.687 139 M HN 0.055 nan 8.290 nan 0.000 0.445 140 V N 3.437 123.502 119.914 0.252 0.000 2.530 140 V HA 0.310 4.431 4.120 0.001 0.000 0.282 140 V C -0.549 175.670 176.094 0.208 0.000 1.048 140 V CA -0.003 62.440 62.300 0.238 0.000 0.997 140 V CB 0.301 32.167 31.823 0.071 0.000 0.987 140 V HN 0.567 nan 8.190 nan 0.000 0.477 141 F N 2.478 122.458 119.950 0.051 0.000 2.532 141 F HA 0.701 5.229 4.527 0.001 0.000 0.321 141 F C 0.601 176.437 175.800 0.059 0.000 1.089 141 F CA -0.480 57.553 58.000 0.054 0.000 0.926 141 F CB 2.337 41.377 39.000 0.068 0.000 1.168 141 F HN 0.620 nan 8.300 nan 0.000 0.459 142 T N -2.282 112.392 114.554 0.200 0.000 2.807 142 T HA 0.508 4.858 4.350 0.001 0.000 0.277 142 T C -1.111 173.727 174.700 0.229 0.000 1.006 142 T CA -0.857 61.315 62.100 0.120 0.000 1.006 142 T CB 0.878 69.734 68.868 -0.021 0.000 1.274 142 T HN 0.475 nan 8.240 nan 0.000 0.569 143 Y N 0.243 120.606 120.300 0.105 0.000 3.057 143 Y HA -0.163 4.388 4.550 0.001 0.000 0.192 143 Y C 1.081 177.046 175.900 0.109 0.000 1.448 143 Y CA 0.624 58.785 58.100 0.103 0.000 1.065 143 Y CB -2.872 35.631 38.460 0.071 0.000 1.369 143 Y HN 1.035 nan 8.280 nan 0.000 0.460 144 S N -2.022 113.770 115.700 0.154 0.000 3.635 144 S HA -0.097 4.374 4.470 0.001 0.000 0.328 144 S C 1.475 176.140 174.600 0.108 0.000 1.135 144 S CA 1.312 59.576 58.200 0.107 0.000 0.942 144 S CB -1.466 61.811 63.200 0.128 0.000 0.930 144 S HN 2.309 nan 8.310 nan 0.000 0.512 145 G N -0.138 108.756 108.800 0.156 0.000 2.159 145 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 145 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 145 G C 0.318 175.384 174.900 0.276 0.000 0.977 145 G CA 0.703 45.910 45.100 0.178 0.000 0.652 145 G HN 0.642 nan 8.290 nan 0.000 0.531 146 E N -0.478 119.891 120.200 0.282 0.000 2.400 146 E HA 0.160 4.511 4.350 0.001 0.000 0.195 146 E C 1.110 177.860 176.600 0.250 0.000 1.012 146 E CA 0.490 57.038 56.400 0.246 0.000 0.875 146 E CB 0.372 30.174 29.700 0.171 0.000 0.859 146 E HN 0.428 nan 8.360 nan 0.000 0.498 147 K N 1.437 121.987 120.400 0.251 0.000 2.292 147 K HA 0.176 4.496 4.320 0.001 0.000 0.257 147 K C -1.034 175.391 176.600 -0.292 0.000 0.940 147 K CA -0.639 55.676 56.287 0.047 0.000 0.811 147 K CB 1.037 33.603 32.500 0.110 0.000 1.120 147 K HN -0.168 nan 8.250 nan 0.000 0.428 148 N N 3.080 121.432 118.700 -0.580 0.000 2.602 148 N HA -0.015 4.726 4.740 0.001 0.000 0.238 148 N C 0.637 175.848 175.510 -0.499 0.000 1.084 148 N CA -0.027 52.379 53.050 -1.073 0.000 0.952 148 N CB 0.969 38.913 38.487 -0.905 0.000 1.244 148 N HN 0.733 nan 8.380 nan 0.000 0.512 149 T N 0.304 114.623 114.554 -0.391 0.000 2.918 149 T HA -0.066 4.284 4.350 0.001 0.000 0.271 149 T C 1.399 175.988 174.700 -0.185 0.000 1.104 149 T CA 1.113 63.079 62.100 -0.223 0.000 1.114 149 T CB -0.555 68.182 68.868 -0.218 0.000 0.855 149 T HN 0.624 nan 8.240 nan 0.000 0.518 150 G N 1.025 109.705 108.800 -0.200 0.000 2.162 150 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 150 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 150 G C 0.028 174.887 174.900 -0.069 0.000 0.976 150 G CA 0.215 45.245 45.100 -0.117 0.000 0.655 150 G HN 0.701 nan 8.290 nan 0.000 0.533 151 I N 1.056 121.577 120.570 -0.082 0.000 2.331 151 I HA 0.371 4.541 4.170 0.001 0.000 0.292 151 I C 0.998 177.152 176.117 0.061 0.000 0.998 151 I CA -0.941 60.340 61.300 -0.031 0.000 1.267 151 I CB 1.242 39.165 38.000 -0.127 0.000 1.386 151 I HN -0.041 nan 8.210 nan 0.000 0.476 152 L N 6.139 127.431 121.223 0.115 0.000 2.455 152 L HA -0.039 4.302 4.340 0.001 0.000 0.272 152 L C 1.315 178.346 176.870 0.268 0.000 1.174 152 L CA -0.112 54.839 54.840 0.185 0.000 0.869 152 L CB 0.507 42.675 42.059 0.182 0.000 1.130 152 L HN 0.624 nan 8.230 nan 0.000 0.474 153 L N 4.508 125.921 121.223 0.316 0.000 2.021 153 L HA -0.255 4.086 4.340 0.001 0.000 0.215 153 L C 2.745 179.833 176.870 0.363 0.000 1.074 153 L CA 2.200 57.255 54.840 0.359 0.000 0.760 153 L CB -0.532 41.724 42.059 0.329 0.000 0.889 153 L HN 0.795 nan 8.230 nan 0.000 0.433 154 R N -1.304 119.449 120.500 0.420 0.000 2.127 154 R HA -0.138 4.202 4.340 0.001 0.000 0.238 154 R C 1.618 178.021 176.300 0.171 0.000 1.134 154 R CA 1.791 58.050 56.100 0.265 0.000 0.975 154 R CB -0.892 29.559 30.300 0.253 0.000 0.865 154 R HN 0.373 nan 8.270 nan 0.000 0.447 155 D N -0.020 120.509 120.400 0.216 0.000 2.162 155 D HA -0.138 4.502 4.640 0.001 0.000 0.205 155 D C 1.503 177.965 176.300 0.270 0.000 0.964 155 D CA 0.902 55.021 54.000 0.197 0.000 0.847 155 D CB -0.514 40.401 40.800 0.190 0.000 0.988 155 D HN 0.369 nan 8.370 nan 0.000 0.480 156 W N 1.734 123.077 121.300 0.071 0.000 2.363 156 W HA -0.185 4.475 4.660 0.001 0.000 0.296 156 W C 1.662 178.209 176.519 0.047 0.000 1.212 156 W CA 0.617 57.998 57.345 0.061 0.000 1.260 156 W CB 0.208 29.713 29.460 0.075 0.000 1.131 156 W HN -0.221 nan 8.180 nan 0.000 0.530 157 V N 0.593 120.500 119.914 -0.011 0.000 2.343 157 V HA -0.324 3.796 4.120 0.001 0.000 0.247 157 V C 2.054 178.043 176.094 -0.175 0.000 1.051 157 V CA 1.752 63.958 62.300 -0.157 0.000 1.036 157 V CB -0.987 30.806 31.823 -0.050 0.000 0.654 157 V HN 0.065 nan 8.190 nan 0.000 0.451 158 V N -0.387 119.478 119.914 -0.083 0.000 2.453 158 V HA -0.190 3.930 4.120 0.001 0.000 0.247 158 V C 2.504 178.544 176.094 -0.090 0.000 1.048 158 V CA 1.926 64.185 62.300 -0.068 0.000 1.049 158 V CB -0.521 31.292 31.823 -0.018 0.000 0.672 158 V HN 0.543 nan 8.190 nan 0.000 0.457 159 E N 0.490 120.640 120.200 -0.083 0.000 2.051 159 E HA -0.176 4.174 4.350 0.001 0.000 0.192 159 E C 2.096 178.536 176.600 -0.266 0.000 0.991 159 E CA 1.542 57.887 56.400 -0.092 0.000 0.799 159 E CB -0.451 29.312 29.700 0.105 0.000 0.748 159 E HN 0.336 nan 8.360 nan 0.000 0.449 160 V N 0.680 120.271 119.914 -0.538 0.000 2.343 160 V HA -0.237 3.884 4.120 0.001 0.000 0.247 160 V C 2.424 178.362 176.094 -0.261 0.000 1.051 160 V CA 2.211 64.187 62.300 -0.540 0.000 1.036 160 V CB -0.516 30.876 31.823 -0.719 0.000 0.654 160 V HN 0.400 nan 8.190 nan 0.000 0.451 161 E N 0.548 120.625 120.200 -0.206 0.000 2.047 161 E HA -0.297 4.053 4.350 0.001 0.000 0.191 161 E C 2.290 178.837 176.600 -0.087 0.000 0.987 161 E CA 1.703 58.029 56.400 -0.123 0.000 0.799 161 E CB -0.194 29.445 29.700 -0.102 0.000 0.752 161 E HN 0.575 nan 8.360 nan 0.000 0.449 162 K N 0.244 120.595 120.400 -0.082 0.000 2.074 162 K HA -0.192 4.129 4.320 0.001 0.000 0.209 162 K C 2.078 178.656 176.600 -0.036 0.000 1.048 162 K CA 1.549 57.808 56.287 -0.047 0.000 0.926 162 K CB 0.002 32.483 32.500 -0.031 0.000 0.713 162 K HN 0.006 nan 8.250 nan 0.000 0.444 163 R N -0.757 119.713 120.500 -0.050 0.000 2.280 163 R HA -0.004 4.337 4.340 0.001 0.000 0.207 163 R C 1.191 177.481 176.300 -0.017 0.000 1.043 163 R CA 1.053 57.139 56.100 -0.024 0.000 1.006 163 R CB -0.109 30.178 30.300 -0.022 0.000 0.885 163 R HN 0.637 nan 8.270 nan 0.000 0.467 164 G N -0.151 108.630 108.800 -0.031 0.000 2.138 164 G HA2 -0.227 3.733 3.960 0.001 0.000 0.193 164 G HA3 -0.227 3.733 3.960 0.001 0.000 0.193 164 G C 0.232 175.125 174.900 -0.012 0.000 0.998 164 G CA -0.001 45.090 45.100 -0.015 0.000 0.668 164 G HN 0.557 nan 8.290 nan 0.000 0.516 165 A N -0.045 122.753 122.820 -0.037 0.000 2.483 165 A HA 0.639 4.959 4.320 0.001 0.000 0.238 165 A C 1.707 179.275 177.584 -0.027 0.000 1.070 165 A CA 1.351 53.370 52.037 -0.031 0.000 0.770 165 A CB 0.485 19.445 19.000 -0.067 0.000 1.008 165 A HN 1.492 nan 8.150 nan 0.000 0.497 166 G N 0.512 109.305 108.800 -0.011 0.000 2.459 166 G HA2 0.305 4.266 3.960 0.001 0.000 0.213 166 G HA3 0.305 4.266 3.960 0.001 0.000 0.213 166 G C 0.422 175.310 174.900 -0.020 0.000 1.155 166 G CA 0.866 45.961 45.100 -0.009 0.000 0.811 166 G HN 0.966 nan 8.290 nan 0.000 0.534 167 E N -1.261 118.925 120.200 -0.024 0.000 2.433 167 E HA 0.618 4.969 4.350 0.001 0.000 0.278 167 E C -1.772 174.799 176.600 -0.049 0.000 0.976 167 E CA -1.008 55.372 56.400 -0.034 0.000 0.793 167 E CB 1.548 31.235 29.700 -0.021 0.000 1.311 167 E HN 0.024 nan 8.360 nan 0.000 0.460 168 I N 1.693 122.221 120.570 -0.071 0.000 2.418 168 I HA 0.243 4.413 4.170 0.001 0.000 0.287 168 I C -0.752 175.288 176.117 -0.128 0.000 1.008 168 I CA -1.284 59.958 61.300 -0.098 0.000 1.104 168 I CB 2.086 40.014 38.000 -0.120 0.000 1.264 168 I HN 0.346 nan 8.210 nan 0.000 0.438 169 V N 7.041 126.853 119.914 -0.169 0.000 2.427 169 V HA 0.143 4.264 4.120 0.001 0.000 0.268 169 V C -0.052 175.760 176.094 -0.469 0.000 1.046 169 V CA -0.380 61.731 62.300 -0.315 0.000 0.970 169 V CB 1.250 32.859 31.823 -0.357 0.000 1.001 169 V HN 0.377 nan 8.190 nan 0.000 0.476 170 L N 6.028 127.040 121.223 -0.352 0.000 2.264 170 L HA 0.726 5.066 4.340 0.001 0.000 0.287 170 L C 0.596 177.287 176.870 -0.298 0.000 1.039 170 L CA 0.274 54.935 54.840 -0.300 0.000 0.829 170 L CB 0.716 42.654 42.059 -0.201 0.000 1.211 170 L HN 0.644 nan 8.230 nan 0.000 0.427 171 G N 2.484 111.070 108.800 -0.357 0.000 2.370 171 G HA2 0.376 4.336 3.960 0.001 0.000 0.317 171 G HA3 0.376 4.336 3.960 0.001 0.000 0.317 171 G C -0.693 174.181 174.900 -0.042 0.000 1.162 171 G CA -0.435 44.592 45.100 -0.121 0.000 0.922 171 G HN 0.568 nan 8.290 nan 0.000 0.454 172 S N 2.568 118.226 115.700 -0.070 0.000 2.439 172 S HA 0.174 4.644 4.470 0.001 0.000 0.282 172 S C 1.620 176.172 174.600 -0.080 0.000 1.170 172 S CA -0.773 57.383 58.200 -0.073 0.000 1.054 172 S CB 0.162 63.313 63.200 -0.081 0.000 0.956 172 S HN 0.417 nan 8.310 nan 0.000 0.490 173 I N 3.657 124.175 120.570 -0.086 0.000 2.286 173 I HA -0.122 4.048 4.170 0.001 0.000 0.248 173 I C 1.684 177.720 176.117 -0.135 0.000 1.115 173 I CA 0.889 62.111 61.300 -0.131 0.000 1.392 173 I CB -0.161 37.692 38.000 -0.245 0.000 1.065 173 I HN 0.542 nan 8.210 nan 0.000 0.418 174 D N 0.781 121.110 120.400 -0.118 0.000 2.311 174 D HA -0.127 4.513 4.640 0.001 0.000 0.212 174 D C 1.824 178.062 176.300 -0.103 0.000 0.972 174 D CA 0.859 54.800 54.000 -0.098 0.000 0.887 174 D CB -0.091 40.673 40.800 -0.060 0.000 0.915 174 D HN 0.244 nan 8.370 nan 0.000 0.497 175 R N 0.036 120.463 120.500 -0.121 0.000 2.437 175 R HA 0.143 4.483 4.340 0.001 0.000 0.257 175 R C 0.276 176.474 176.300 -0.170 0.000 0.927 175 R CA -0.548 55.460 56.100 -0.154 0.000 1.078 175 R CB -0.342 29.848 30.300 -0.183 0.000 1.161 175 R HN 0.134 nan 8.270 nan 0.000 0.529 176 L N 1.152 122.289 121.223 -0.144 0.000 2.513 176 L HA 0.233 4.574 4.340 0.001 0.000 0.272 176 L C 1.083 177.883 176.870 -0.117 0.000 1.187 176 L CA 1.183 55.940 54.840 -0.139 0.000 0.895 176 L CB 0.378 42.372 42.059 -0.107 0.000 1.147 176 L HN 0.568 nan 8.230 nan 0.000 0.483 177 G N 2.344 111.072 108.800 -0.121 0.000 2.180 177 G HA2 -0.326 3.634 3.960 0.001 0.000 0.263 177 G HA3 -0.326 3.634 3.960 0.001 0.000 0.263 177 G C 0.429 175.272 174.900 -0.095 0.000 0.989 177 G CA 0.825 45.872 45.100 -0.088 0.000 0.692 177 G HN 1.166 nan 8.290 nan 0.000 0.526 178 T N -2.973 111.503 114.554 -0.130 0.000 2.918 178 T HA 0.703 5.054 4.350 0.001 0.000 0.283 178 T C 0.563 175.167 174.700 -0.160 0.000 1.001 178 T CA -0.385 61.636 62.100 -0.131 0.000 1.041 178 T CB 1.893 70.674 68.868 -0.144 0.000 1.028 178 T HN 0.009 nan 8.240 nan 0.000 0.511 179 K N 0.973 121.298 120.400 -0.126 0.000 2.676 179 K HA 0.175 4.496 4.320 0.001 0.000 0.205 179 K C 1.384 177.945 176.600 -0.066 0.000 1.084 179 K CA -0.012 56.213 56.287 -0.104 0.000 1.057 179 K CB 0.739 33.213 32.500 -0.045 0.000 0.791 179 K HN 0.775 nan 8.250 nan 0.000 0.484 180 S N -0.541 115.051 115.700 -0.179 0.000 2.548 180 S HA 0.231 4.701 4.470 0.001 0.000 0.215 180 S C 0.797 175.036 174.600 -0.601 0.000 0.976 180 S CA 0.277 58.356 58.200 -0.202 0.000 0.908 180 S CB 0.416 63.527 63.200 -0.148 0.000 0.781 180 S HN 0.313 nan 8.310 nan 0.000 0.519 181 G N -0.134 108.121 108.800 -0.908 0.000 2.316 181 G HA2 0.217 4.177 3.960 0.001 0.000 0.468 181 G HA3 0.217 4.177 3.960 0.001 0.000 0.468 181 G C -1.109 173.424 174.900 -0.612 0.000 1.523 181 G CA -1.152 43.256 45.100 -1.153 0.000 0.972 181 G HN 0.157 nan 8.290 nan 0.000 0.667 182 Y N 0.409 120.452 120.300 -0.428 0.000 2.652 182 Y HA 0.239 4.789 4.550 0.001 0.000 0.344 182 Y C 1.328 177.084 175.900 -0.240 0.000 1.254 182 Y CA 0.792 58.700 58.100 -0.319 0.000 1.480 182 Y CB 0.671 38.938 38.460 -0.322 0.000 1.345 182 Y HN 0.475 nan 8.280 nan 0.000 0.617 183 D N 1.348 121.745 120.400 -0.005 0.000 2.551 183 D HA 0.003 4.644 4.640 0.001 0.000 0.223 183 D C 1.101 177.379 176.300 -0.038 0.000 1.144 183 D CA 0.210 54.185 54.000 -0.041 0.000 1.025 183 D CB -0.007 40.761 40.800 -0.053 0.000 1.085 183 D HN 0.733 nan 8.370 nan 0.000 0.506 184 T N -0.554 113.985 114.554 -0.024 0.000 2.867 184 T HA -0.176 4.175 4.350 0.001 0.000 0.268 184 T C 1.568 176.269 174.700 0.001 0.000 1.057 184 T CA 0.844 62.931 62.100 -0.022 0.000 1.136 184 T CB -0.052 68.812 68.868 -0.006 0.000 0.874 184 T HN 0.405 nan 8.240 nan 0.000 0.466 185 E N 0.556 120.776 120.200 0.034 0.000 2.058 185 E HA -0.180 4.171 4.350 0.001 0.000 0.194 185 E C 2.194 178.845 176.600 0.084 0.000 0.997 185 E CA 1.308 57.767 56.400 0.098 0.000 0.801 185 E CB -0.273 29.515 29.700 0.146 0.000 0.746 185 E HN 0.607 nan 8.360 nan 0.000 0.450 186 M N 0.444 120.009 119.600 -0.058 0.000 2.086 186 M HA -0.174 4.306 4.480 0.001 0.000 0.261 186 M C 2.149 178.326 176.300 -0.205 0.000 1.067 186 M CA 1.458 56.512 55.300 -0.409 0.000 1.116 186 M CB -0.094 32.237 32.600 -0.448 0.000 1.348 186 M HN 0.139 nan 8.290 nan 0.000 0.407 187 I N -0.133 120.361 120.570 -0.127 0.000 2.163 187 I HA -0.355 3.815 4.170 0.001 0.000 0.243 187 I C 2.422 178.513 176.117 -0.043 0.000 1.085 187 I CA 1.579 62.819 61.300 -0.100 0.000 1.347 187 I CB -0.560 37.367 38.000 -0.122 0.000 1.044 187 I HN 0.310 nan 8.210 nan 0.000 0.408 188 R N -0.068 120.433 120.500 0.002 0.000 2.105 188 R HA -0.199 4.142 4.340 0.001 0.000 0.239 188 R C 2.316 178.653 176.300 0.061 0.000 1.135 188 R CA 1.658 57.778 56.100 0.033 0.000 0.967 188 R CB -0.492 29.843 30.300 0.058 0.000 0.861 188 R HN 0.275 nan 8.270 nan 0.000 0.442 189 F N 0.566 120.483 119.950 -0.054 0.000 2.134 189 F HA -0.190 4.337 4.527 0.001 0.000 0.299 189 F C 1.926 177.691 175.800 -0.058 0.000 1.097 189 F CA 1.318 59.302 58.000 -0.026 0.000 1.264 189 F CB -0.067 38.906 39.000 -0.046 0.000 1.001 189 F HN -0.262 nan 8.300 nan 0.000 0.479 190 V N 0.146 120.039 119.914 -0.036 0.000 2.649 190 V HA -0.149 3.971 4.120 0.001 0.000 0.248 190 V C 2.381 178.400 176.094 -0.125 0.000 1.054 190 V CA 1.506 63.743 62.300 -0.105 0.000 1.073 190 V CB -0.500 31.294 31.823 -0.048 0.000 0.699 190 V HN 0.209 nan 8.190 nan 0.000 0.463 191 R N 1.778 122.222 120.500 -0.092 0.000 2.112 191 R HA -0.162 4.179 4.340 0.001 0.000 0.242 191 R C -0.248 176.001 176.300 -0.085 0.000 1.137 191 R CA 2.546 58.600 56.100 -0.076 0.000 0.944 191 R CB -1.729 28.541 30.300 -0.050 0.000 0.857 191 R HN 0.462 nan 8.270 nan 0.000 0.435 192 P HA -0.051 nan 4.420 nan 0.000 0.233 192 P C 0.681 177.913 177.300 -0.113 0.000 1.167 192 P CA 1.021 64.062 63.100 -0.098 0.000 0.770 192 P CB 0.029 31.667 31.700 -0.104 0.000 0.837 193 L N -1.679 119.456 121.223 -0.145 0.000 2.492 193 L HA 0.144 4.484 4.340 0.001 0.000 0.223 193 L C 1.167 177.979 176.870 -0.097 0.000 1.132 193 L CA 0.613 55.371 54.840 -0.136 0.000 0.850 193 L CB -0.286 41.663 42.059 -0.182 0.000 0.966 193 L HN 0.023 nan 8.230 nan 0.000 0.454 194 T N -1.618 112.883 114.554 -0.088 0.000 2.889 194 T HA 0.221 4.572 4.350 0.001 0.000 0.315 194 T C 0.650 175.311 174.700 -0.064 0.000 1.291 194 T CA -0.095 61.958 62.100 -0.078 0.000 1.028 194 T CB 1.679 70.494 68.868 -0.090 0.000 1.235 194 T HN 0.123 nan 8.240 nan 0.000 0.491 195 T N 1.708 116.229 114.554 -0.056 0.000 3.086 195 T HA 0.383 4.734 4.350 0.001 0.000 0.250 195 T C 0.869 175.544 174.700 -0.042 0.000 1.074 195 T CA -0.137 61.937 62.100 -0.044 0.000 0.988 195 T CB -0.321 68.525 68.868 -0.037 0.000 0.988 195 T HN 0.429 nan 8.240 nan 0.000 0.530 196 L N 1.978 123.170 121.223 -0.052 0.000 2.436 196 L HA 0.374 4.714 4.340 0.001 0.000 0.265 196 L C -2.166 174.678 176.870 -0.044 0.000 1.168 196 L CA -2.470 52.341 54.840 -0.049 0.000 0.815 196 L CB 0.141 42.162 42.059 -0.064 0.000 1.109 196 L HN -0.041 nan 8.230 nan 0.000 0.462 197 P HA 0.050 nan 4.420 nan 0.000 0.262 197 P C -0.733 176.540 177.300 -0.044 0.000 1.182 197 P CA 0.597 63.681 63.100 -0.026 0.000 0.761 197 P CB 0.274 31.965 31.700 -0.014 0.000 0.795 198 I N 4.608 125.150 120.570 -0.048 0.000 2.378 198 I HA 0.286 4.457 4.170 0.001 0.000 0.291 198 I C -0.085 175.978 176.117 -0.091 0.000 0.992 198 I CA -0.904 60.346 61.300 -0.082 0.000 1.154 198 I CB 1.266 39.209 38.000 -0.094 0.000 1.315 198 I HN 0.060 nan 8.210 nan 0.000 0.448 199 I N 5.663 126.163 120.570 -0.117 0.000 2.330 199 I HA 0.399 4.569 4.170 0.001 0.000 0.289 199 I C 0.678 176.673 176.117 -0.204 0.000 1.001 199 I CA -0.988 60.234 61.300 -0.130 0.000 1.193 199 I CB 0.918 38.864 38.000 -0.090 0.000 1.345 199 I HN 0.501 nan 8.210 nan 0.000 0.461 200 A N 6.028 128.655 122.820 -0.321 0.000 2.401 200 A HA 0.462 4.782 4.320 0.001 0.000 0.259 200 A C -0.531 176.944 177.584 -0.183 0.000 1.103 200 A CA 0.242 52.011 52.037 -0.446 0.000 0.789 200 A CB -0.089 18.293 19.000 -1.030 0.000 1.035 200 A HN 0.802 nan 8.150 nan 0.000 0.491 201 H N 1.332 120.344 119.070 -0.097 0.000 2.954 201 H HA 0.604 5.160 4.556 0.001 0.000 0.361 201 H C -0.871 174.506 175.328 0.081 0.000 1.122 201 H CA -0.307 55.783 56.048 0.070 0.000 1.217 201 H CB 0.741 30.488 29.762 -0.026 0.000 1.776 201 H HN 0.909 nan 8.280 nan 0.000 0.533 202 R N 2.866 123.118 120.500 -0.412 0.000 1.063 202 R HA -0.018 4.323 4.340 0.001 0.000 0.428 202 R C 0.392 176.435 176.300 -0.429 0.000 1.336 202 R CA 0.761 56.577 56.100 -0.474 0.000 0.920 202 R CB -1.581 28.485 30.300 -0.391 0.000 2.969 202 R HN 1.391 nan 8.270 nan 0.000 0.513 203 G N 0.071 108.568 108.800 -0.505 0.000 2.352 203 G HA2 -0.152 3.809 3.960 0.001 0.000 0.204 203 G HA3 -0.152 3.809 3.960 0.001 0.000 0.204 203 G C 0.254 174.738 174.900 -0.693 0.000 1.004 203 G CA 0.026 44.801 45.100 -0.540 0.000 0.648 203 G HN 1.462 nan 8.290 nan 0.000 0.491 204 A N 0.921 123.102 122.820 -1.064 0.000 2.573 204 A HA 0.520 4.841 4.320 0.001 0.000 0.250 204 A C 1.539 178.964 177.584 -0.266 0.000 1.049 204 A CA 1.825 53.353 52.037 -0.849 0.000 0.767 204 A CB 0.197 18.562 19.000 -1.059 0.000 0.965 204 A HN 1.818 nan 8.150 nan 0.000 0.514 205 G N 2.040 110.915 108.800 0.125 0.000 2.597 205 G HA2 0.322 4.282 3.960 0.001 0.000 0.196 205 G HA3 0.322 4.282 3.960 0.001 0.000 0.196 205 G C 0.384 175.276 174.900 -0.012 0.000 1.176 205 G CA 0.490 45.636 45.100 0.075 0.000 0.747 205 G HN 0.929 nan 8.290 nan 0.000 0.821 206 K N -0.797 119.508 120.400 -0.158 0.000 2.495 206 K HA 0.545 4.865 4.320 0.001 0.000 0.268 206 K C 0.614 177.144 176.600 -0.117 0.000 1.008 206 K CA -0.871 55.264 56.287 -0.254 0.000 0.882 206 K CB 1.278 33.527 32.500 -0.418 0.000 1.443 206 K HN -0.087 nan 8.250 nan 0.000 0.447 207 M N 0.869 120.374 119.600 -0.158 0.000 2.108 207 M HA -0.177 4.304 4.480 0.001 0.000 0.261 207 M C 1.161 177.444 176.300 -0.027 0.000 1.066 207 M CA 2.030 57.237 55.300 -0.154 0.000 1.107 207 M CB -0.396 31.857 32.600 -0.578 0.000 1.356 207 M HN 0.708 nan 8.290 nan 0.000 0.406 208 E N -0.610 119.478 120.200 -0.187 0.000 2.204 208 E HA -0.180 4.170 4.350 0.001 0.000 0.195 208 E C 1.587 178.325 176.600 0.231 0.000 0.990 208 E CA 1.142 57.584 56.400 0.070 0.000 0.821 208 E CB -0.373 29.316 29.700 -0.019 0.000 0.750 208 E HN 0.646 nan 8.360 nan 0.000 0.477 209 H N -1.433 117.729 119.070 0.153 0.000 2.423 209 H HA -0.065 4.491 4.556 0.001 0.000 0.297 209 H C 1.400 176.841 175.328 0.187 0.000 1.075 209 H CA 0.765 56.868 56.048 0.092 0.000 1.342 209 H CB -0.022 29.679 29.762 -0.100 0.000 1.395 209 H HN 0.164 nan 8.280 nan 0.000 0.530 210 F N 0.074 120.215 119.950 0.317 0.000 2.146 210 F HA -0.166 4.361 4.527 0.001 0.000 0.298 210 F C 2.378 178.282 175.800 0.175 0.000 1.096 210 F CA 0.403 58.544 58.000 0.234 0.000 1.275 210 F CB -0.251 38.929 39.000 0.300 0.000 1.008 210 F HN 0.087 nan 8.300 nan 0.000 0.480 211 L N 0.782 122.324 121.223 0.533 0.000 2.013 211 L HA -0.246 4.094 4.340 0.001 0.000 0.212 211 L C 2.074 179.108 176.870 0.273 0.000 1.073 211 L CA 1.959 57.067 54.840 0.447 0.000 0.753 211 L CB -0.854 41.460 42.059 0.425 0.000 0.890 211 L HN 0.155 nan 8.230 nan 0.000 0.432 212 E N -0.643 119.684 120.200 0.211 0.000 2.160 212 E HA -0.216 4.135 4.350 0.001 0.000 0.195 212 E C 2.129 178.752 176.600 0.039 0.000 0.991 212 E CA 1.105 57.581 56.400 0.126 0.000 0.810 212 E CB -0.307 29.471 29.700 0.131 0.000 0.742 212 E HN 0.688 nan 8.360 nan 0.000 0.466 213 A N 0.570 123.351 122.820 -0.066 0.000 1.897 213 A HA -0.118 4.202 4.320 0.001 0.000 0.215 213 A C 1.777 179.204 177.584 -0.261 0.000 1.181 213 A CA 0.881 52.741 52.037 -0.294 0.000 0.620 213 A CB -0.559 17.999 19.000 -0.737 0.000 0.821 213 A HN 0.150 nan 8.150 nan 0.000 0.443 214 F N 0.252 120.195 119.950 -0.013 0.000 2.216 214 F HA -0.072 4.455 4.527 0.001 0.000 0.300 214 F C 2.046 177.848 175.800 0.004 0.000 1.085 214 F CA 0.818 58.818 58.000 0.000 0.000 1.326 214 F CB -0.687 38.339 39.000 0.043 0.000 1.027 214 F HN 0.089 nan 8.300 nan 0.000 0.497 215 L N -0.560 120.771 121.223 0.180 0.000 2.083 215 L HA -0.177 4.163 4.340 0.001 0.000 0.209 215 L C 2.572 179.479 176.870 0.062 0.000 1.083 215 L CA 1.112 56.017 54.840 0.108 0.000 0.752 215 L CB -0.904 41.210 42.059 0.091 0.000 0.899 215 L HN 0.134 nan 8.230 nan 0.000 0.433 216 A N -0.666 122.172 122.820 0.031 0.000 2.168 216 A HA 0.132 4.452 4.320 0.001 0.000 0.215 216 A C 1.762 179.343 177.584 -0.005 0.000 1.152 216 A CA 1.171 53.208 52.037 0.000 0.000 0.716 216 A CB -0.395 18.584 19.000 -0.036 0.000 0.794 216 A HN 0.567 nan 8.150 nan 0.000 0.465 217 G N -2.754 106.056 108.800 0.016 0.000 2.192 217 G HA2 0.202 4.163 3.960 0.001 0.000 0.193 217 G HA3 0.202 4.163 3.960 0.001 0.000 0.193 217 G C 0.348 175.256 174.900 0.013 0.000 0.999 217 G CA 0.075 45.185 45.100 0.017 0.000 0.659 217 G HN 1.467 nan 8.290 nan 0.000 0.503 218 A N 0.305 123.117 122.820 -0.014 0.000 2.462 218 A HA 0.536 4.856 4.320 0.001 0.000 0.243 218 A C 1.033 178.712 177.584 0.159 0.000 1.076 218 A CA 0.862 52.871 52.037 -0.046 0.000 0.773 218 A CB 0.297 19.122 19.000 -0.293 0.000 1.010 218 A HN 0.218 nan 8.150 nan 0.000 0.493 219 D N 0.355 120.823 120.400 0.113 0.000 2.367 219 D HA 0.348 4.988 4.640 0.001 0.000 0.207 219 D C 0.484 176.950 176.300 0.276 0.000 1.034 219 D CA 1.386 55.486 54.000 0.168 0.000 0.861 219 D CB 0.503 41.339 40.800 0.061 0.000 0.943 219 D HN 0.700 nan 8.370 nan 0.000 0.515 220 A N 0.197 123.155 122.820 0.231 0.000 2.612 220 A HA 0.707 5.027 4.320 0.001 0.000 0.293 220 A C -1.672 175.894 177.584 -0.030 0.000 1.075 220 A CA -0.489 51.695 52.037 0.246 0.000 0.680 220 A CB 1.806 20.878 19.000 0.119 0.000 1.279 220 A HN 0.008 nan 8.150 nan 0.000 0.411 221 A N 1.026 123.859 122.820 0.022 0.000 2.359 221 A HA 0.725 5.045 4.320 0.001 0.000 0.303 221 A C -0.583 177.105 177.584 0.173 0.000 1.066 221 A CA -0.469 51.467 52.037 -0.168 0.000 0.730 221 A CB 1.045 19.845 19.000 -0.332 0.000 1.211 221 A HN 0.727 nan 8.150 nan 0.000 0.439 222 K N 1.354 121.836 120.400 0.135 0.000 2.159 222 K HA 0.769 5.090 4.320 0.001 0.000 0.266 222 K C -0.290 176.509 176.600 0.331 0.000 0.975 222 K CA -0.165 56.257 56.287 0.224 0.000 0.865 222 K CB 1.618 34.152 32.500 0.058 0.000 1.087 222 K HN 0.966 nan 8.250 nan 0.000 0.446 223 A N 2.698 125.678 122.820 0.268 0.000 2.552 223 A HA 0.551 4.872 4.320 0.001 0.000 0.288 223 A C -1.204 176.329 177.584 -0.084 0.000 1.193 223 A CA -0.548 51.486 52.037 -0.006 0.000 0.713 223 A CB 1.244 20.037 19.000 -0.345 0.000 1.305 223 A HN 0.836 nan 8.150 nan 0.000 0.424 224 D N -1.690 118.544 120.400 -0.277 0.000 2.756 224 D HA 0.072 4.713 4.640 0.001 0.000 0.148 224 D C 1.576 177.414 176.300 -0.770 0.000 1.444 224 D CA 0.891 54.692 54.000 -0.331 0.000 1.556 224 D CB -0.495 40.339 40.800 0.057 0.000 1.646 224 D HN 0.591 nan 8.370 nan 0.000 0.205 225 S N 0.525 115.984 115.700 -0.401 0.000 2.419 225 S HA -0.129 4.341 4.470 0.001 0.000 0.233 225 S C 2.090 176.469 174.600 -0.369 0.000 1.016 225 S CA 0.915 58.822 58.200 -0.487 0.000 0.974 225 S CB -0.674 62.368 63.200 -0.263 0.000 0.786 225 S HN 0.191 nan 8.310 nan 0.000 0.492 226 V N 0.662 120.373 119.914 -0.338 0.000 2.392 226 V HA -0.113 4.008 4.120 0.001 0.000 0.249 226 V C 2.084 178.070 176.094 -0.180 0.000 1.059 226 V CA 1.899 64.038 62.300 -0.269 0.000 1.051 226 V CB -0.776 30.828 31.823 -0.365 0.000 0.658 226 V HN 0.542 nan 8.190 nan 0.000 0.455 227 F N -0.182 119.669 119.950 -0.165 0.000 2.219 227 F HA 0.053 4.580 4.527 0.001 0.000 0.294 227 F C 2.331 178.202 175.800 0.120 0.000 1.086 227 F CA 1.267 59.252 58.000 -0.025 0.000 1.330 227 F CB -1.257 37.672 39.000 -0.118 0.000 1.047 227 F HN 0.323 nan 8.300 nan 0.000 0.495 228 H N -1.536 117.665 119.070 0.219 0.000 2.357 228 H HA -0.051 4.506 4.556 0.001 0.000 0.301 228 H C 1.326 176.606 175.328 -0.080 0.000 1.082 228 H CA 1.375 57.463 56.048 0.067 0.000 1.342 228 H CB -0.430 29.198 29.762 -0.224 0.000 1.389 228 H HN 0.194 nan 8.280 nan 0.000 0.511 229 F N 0.371 120.377 119.950 0.093 0.000 2.664 229 F HA 0.237 4.764 4.527 0.001 0.000 0.301 229 F C 0.343 176.100 175.800 -0.071 0.000 1.126 229 F CA -0.443 57.545 58.000 -0.020 0.000 1.373 229 F CB 0.248 39.256 39.000 0.014 0.000 1.042 229 F HN -0.062 nan 8.300 nan 0.000 0.535 230 R N 0.365 120.895 120.500 0.050 0.000 3.641 230 R HA -0.233 4.108 4.340 0.001 0.000 0.286 230 R C 0.611 176.960 176.300 0.081 0.000 1.153 230 R CA 0.885 56.994 56.100 0.015 0.000 0.775 230 R CB -2.224 28.011 30.300 -0.108 0.000 1.215 230 R HN 0.527 nan 8.270 nan 0.000 0.474 231 E N 0.180 120.437 120.200 0.095 0.000 2.170 231 E HA 0.054 4.404 4.350 0.001 0.000 0.191 231 E C 0.623 177.262 176.600 0.064 0.000 0.981 231 E CA 0.765 57.204 56.400 0.065 0.000 0.830 231 E CB 0.230 29.959 29.700 0.047 0.000 0.775 231 E HN 0.392 nan 8.360 nan 0.000 0.470 232 I N 1.409 122.046 120.570 0.112 0.000 2.466 232 I HA 0.166 4.337 4.170 0.001 0.000 0.289 232 I C -0.512 175.756 176.117 0.252 0.000 1.026 232 I CA -0.854 60.530 61.300 0.140 0.000 1.078 232 I CB 1.983 40.055 38.000 0.120 0.000 1.249 232 I HN -0.102 nan 8.210 nan 0.000 0.429 233 D N 4.819 125.319 120.400 0.167 0.000 2.256 233 D HA 0.158 4.798 4.640 0.001 0.000 0.250 233 D C 0.800 177.152 176.300 0.086 0.000 1.093 233 D CA -0.185 53.916 54.000 0.168 0.000 0.882 233 D CB 2.396 43.270 40.800 0.125 0.000 1.185 233 D HN 0.244 nan 8.370 nan 0.000 0.437 234 V N 5.209 125.129 119.914 0.010 0.000 2.358 234 V HA -0.180 3.940 4.120 0.001 0.000 0.246 234 V C 2.591 178.615 176.094 -0.116 0.000 1.047 234 V CA 1.450 63.636 62.300 -0.191 0.000 1.035 234 V CB -0.338 31.253 31.823 -0.387 0.000 0.658 234 V HN 0.565 nan 8.190 nan 0.000 0.452 235 R N -0.210 120.255 120.500 -0.058 0.000 2.066 235 R HA -0.152 4.189 4.340 0.001 0.000 0.232 235 R C 2.355 178.652 176.300 -0.005 0.000 1.131 235 R CA 1.702 57.779 56.100 -0.039 0.000 0.955 235 R CB -0.297 29.989 30.300 -0.023 0.000 0.851 235 R HN 0.605 nan 8.270 nan 0.000 0.432 236 E N 0.622 120.834 120.200 0.020 0.000 2.049 236 E HA -0.257 4.093 4.350 0.001 0.000 0.198 236 E C 1.991 178.630 176.600 0.065 0.000 1.007 236 E CA 1.420 57.847 56.400 0.045 0.000 0.809 236 E CB -0.241 29.487 29.700 0.046 0.000 0.749 236 E HN 0.110 nan 8.360 nan 0.000 0.450 237 L N 1.733 122.970 121.223 0.023 0.000 1.997 237 L HA -0.259 4.082 4.340 0.001 0.000 0.216 237 L C 1.993 178.910 176.870 0.078 0.000 1.074 237 L CA 1.995 56.843 54.840 0.014 0.000 0.763 237 L CB -0.224 41.756 42.059 -0.130 0.000 0.890 237 L HN -0.068 nan 8.230 nan 0.000 0.434 238 K N -0.673 119.733 120.400 0.010 0.000 2.148 238 K HA -0.162 4.158 4.320 0.001 0.000 0.204 238 K C 1.943 178.557 176.600 0.023 0.000 1.050 238 K CA 1.718 58.012 56.287 0.011 0.000 0.942 238 K CB -0.102 32.375 32.500 -0.038 0.000 0.724 238 K HN 0.539 nan 8.250 nan 0.000 0.446 239 E N -0.336 119.884 120.200 0.033 0.000 2.106 239 E HA -0.208 4.143 4.350 0.001 0.000 0.192 239 E C 1.749 178.362 176.600 0.022 0.000 0.984 239 E CA 0.967 57.375 56.400 0.014 0.000 0.806 239 E CB -0.167 29.545 29.700 0.020 0.000 0.750 239 E HN 0.311 nan 8.360 nan 0.000 0.458 240 Y N 1.879 122.178 120.300 -0.002 0.000 2.070 240 Y HA -0.278 4.272 4.550 0.001 0.000 0.280 240 Y C 1.990 177.943 175.900 0.088 0.000 1.148 240 Y CA 1.649 59.779 58.100 0.049 0.000 1.125 240 Y CB -0.384 38.135 38.460 0.097 0.000 0.975 240 Y HN -0.076 nan 8.280 nan 0.000 0.492 241 L N 0.228 121.514 121.223 0.104 0.000 1.990 241 L HA -0.293 4.047 4.340 0.001 0.000 0.213 241 L C 2.558 179.379 176.870 -0.081 0.000 1.072 241 L CA 2.071 56.941 54.840 0.050 0.000 0.755 241 L CB -0.742 41.410 42.059 0.154 0.000 0.889 241 L HN 0.177 nan 8.230 nan 0.000 0.432 242 K N 0.948 121.294 120.400 -0.090 0.000 2.057 242 K HA -0.224 4.096 4.320 0.001 0.000 0.207 242 K C 2.059 178.553 176.600 -0.177 0.000 1.049 242 K CA 1.605 57.823 56.287 -0.115 0.000 0.931 242 K CB -0.280 32.167 32.500 -0.087 0.000 0.714 242 K HN 0.097 nan 8.250 nan 0.000 0.440 243 K N -0.523 119.713 120.400 -0.273 0.000 2.113 243 K HA -0.188 4.133 4.320 0.001 0.000 0.208 243 K C 0.701 176.967 176.600 -0.555 0.000 1.047 243 K CA 1.517 57.540 56.287 -0.440 0.000 0.928 243 K CB -0.151 32.006 32.500 -0.573 0.000 0.716 243 K HN 0.385 nan 8.250 nan 0.000 0.446 244 H N -1.345 117.582 119.070 -0.238 0.000 2.507 244 H HA 0.175 4.731 4.556 0.001 0.000 0.294 244 H C 0.852 176.110 175.328 -0.116 0.000 1.064 244 H CA 0.670 56.599 56.048 -0.199 0.000 1.138 244 H CB 0.908 30.485 29.762 -0.307 0.000 1.515 244 H HN 0.564 nan 8.280 nan 0.000 0.547 245 G N 0.743 109.518 108.800 -0.042 0.000 2.157 245 G HA2 -0.275 3.685 3.960 0.001 0.000 0.239 245 G HA3 -0.275 3.685 3.960 0.001 0.000 0.239 245 G C 0.171 175.038 174.900 -0.055 0.000 0.982 245 G CA 0.195 45.272 45.100 -0.038 0.000 0.650 245 G HN 0.223 nan 8.290 nan 0.000 0.527 246 V N 1.049 120.919 119.914 -0.074 0.000 2.461 246 V HA 0.384 4.504 4.120 0.001 0.000 0.275 246 V C 0.798 176.784 176.094 -0.180 0.000 1.047 246 V CA -0.395 61.814 62.300 -0.152 0.000 0.955 246 V CB 1.518 33.227 31.823 -0.189 0.000 0.988 246 V HN 0.356 nan 8.190 nan 0.000 0.471 247 N N 4.718 123.300 118.700 -0.197 0.000 2.671 247 N HA 0.173 4.913 4.740 0.001 0.000 0.274 247 N C -0.414 174.987 175.510 -0.181 0.000 1.188 247 N CA -0.165 52.791 53.050 -0.156 0.000 1.065 247 N CB 0.149 38.565 38.487 -0.118 0.000 1.415 247 N HN 0.622 nan 8.380 nan 0.000 0.511 248 V N 0.544 120.363 119.914 -0.158 0.000 2.834 248 V HA 0.577 4.698 4.120 0.001 0.000 0.313 248 V C 0.471 176.514 176.094 -0.086 0.000 1.060 248 V CA -1.214 61.009 62.300 -0.128 0.000 0.989 248 V CB 1.595 33.356 31.823 -0.103 0.000 1.041 248 V HN 0.401 nan 8.190 nan 0.000 0.459 249 R N 2.257 122.716 120.500 -0.069 0.000 2.254 249 R HA 0.626 4.966 4.340 0.001 0.000 0.318 249 R C -1.325 174.943 176.300 -0.053 0.000 1.031 249 R CA -0.404 55.663 56.100 -0.055 0.000 0.905 249 R CB 0.777 31.050 30.300 -0.046 0.000 1.050 249 R HN 0.902 nan 8.270 nan 0.000 0.456 250 L N 0.000 121.194 121.223 -0.049 0.000 2.949 250 L HA 0.000 4.340 4.340 0.001 0.000 0.249 250 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 250 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502