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 3lqa_1_L DATA FIRST_RESID 3 DATA SEQUENCE SVLTQPPSVS AAPGQKVTIS cSGSSSNIGK NYVSWYQQLP GAAPKLLIFD DATA SEQUENCE DTQRPSGIPD RFSGSKSGTS ATLAITGLQT GDEADYYcGT WDSSLSTGQL DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTM AHA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.010 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 4 V N 2.398 122.312 119.914 0.001 0.000 2.841 4 V HA 0.625 4.715 4.120 -0.050 0.000 0.310 4 V C -1.193 174.912 176.094 0.019 0.000 1.090 4 V CA -0.974 61.332 62.300 0.010 0.000 0.930 4 V CB 1.936 33.770 31.823 0.019 0.000 1.014 4 V HN 0.504 nan 8.190 nan 0.000 0.425 5 L N 4.997 126.237 121.223 0.028 0.000 2.375 5 L HA 0.689 4.999 4.340 -0.050 0.000 0.271 5 L C 0.268 177.171 176.870 0.055 0.000 1.107 5 L CA -0.231 54.631 54.840 0.037 0.000 0.806 5 L CB 1.820 43.900 42.059 0.036 0.000 1.146 5 L HN 0.843 nan 8.230 nan 0.000 0.447 6 T N -0.310 114.277 114.554 0.055 0.000 2.876 6 T HA 0.637 4.958 4.350 -0.050 0.000 0.289 6 T C -0.792 173.953 174.700 0.076 0.000 1.014 6 T CA -0.877 61.260 62.100 0.062 0.000 0.986 6 T CB 2.028 70.925 68.868 0.049 0.000 1.021 6 T HN 0.694 nan 8.240 nan 0.000 0.458 7 Q N 1.476 121.327 119.800 0.085 0.000 2.501 7 Q HA 0.730 5.040 4.340 -0.050 0.000 0.288 7 Q C -3.003 173.042 176.000 0.076 0.000 1.051 7 Q CA -2.320 53.544 55.803 0.102 0.000 0.788 7 Q CB 1.806 30.633 28.738 0.149 0.000 1.469 7 Q HN 0.503 nan 8.270 nan 0.000 0.416 8 P HA 0.182 nan 4.420 nan 0.000 0.272 8 P C -2.285 175.035 177.300 0.032 0.000 1.230 8 P CA -1.162 61.966 63.100 0.047 0.000 0.788 8 P CB 1.242 32.967 31.700 0.041 0.000 0.949 9 P HA 0.008 nan 4.420 nan 0.000 0.226 9 P C 0.221 177.519 177.300 -0.003 0.000 1.161 9 P CA 0.864 63.967 63.100 0.005 0.000 0.804 9 P CB 0.157 31.861 31.700 0.007 0.000 0.829 10 S N -1.904 113.797 115.700 0.002 0.000 2.541 10 S HA 0.635 5.075 4.470 -0.050 0.000 0.271 10 S C -1.163 173.440 174.600 0.005 0.000 1.133 10 S CA -0.759 57.440 58.200 -0.002 0.000 0.876 10 S CB 1.803 64.993 63.200 -0.017 0.000 1.105 10 S HN -0.223 nan 8.310 nan 0.000 0.470 11 V N 1.990 121.911 119.914 0.010 0.000 2.888 11 V HA 0.892 4.982 4.120 -0.050 0.000 0.309 11 V C -0.447 175.657 176.094 0.017 0.000 1.114 11 V CA -0.311 61.998 62.300 0.016 0.000 0.940 11 V CB 1.996 33.835 31.823 0.027 0.000 1.021 11 V HN 1.309 nan 8.190 nan 0.000 0.426 12 S N 2.431 118.137 115.700 0.011 0.000 2.595 12 S HA 1.015 5.455 4.470 -0.050 0.000 0.281 12 S C -0.725 173.887 174.600 0.020 0.000 1.117 12 S CA -0.164 58.047 58.200 0.018 0.000 0.873 12 S CB 2.461 65.666 63.200 0.007 0.000 1.108 12 S HN 1.936 nan 8.310 nan 0.000 0.477 13 A N 0.707 123.547 122.820 0.032 0.000 2.612 13 A HA 0.911 5.201 4.320 -0.050 0.000 0.293 13 A C -0.201 177.404 177.584 0.036 0.000 1.075 13 A CA -0.525 51.527 52.037 0.024 0.000 0.680 13 A CB 0.592 19.596 19.000 0.007 0.000 1.279 13 A HN 1.990 nan 8.150 nan 0.000 0.411 14 A N 0.709 123.543 122.820 0.023 0.000 2.386 14 A HA 0.607 4.898 4.320 -0.050 0.000 0.246 14 A C -1.767 175.828 177.584 0.017 0.000 1.089 14 A CA -0.911 51.140 52.037 0.024 0.000 0.790 14 A CB -0.463 18.544 19.000 0.012 0.000 1.042 14 A HN 0.483 nan 8.150 nan 0.000 0.497 15 P HA 0.011 nan 4.420 nan 0.000 0.234 15 P C 1.254 178.552 177.300 -0.002 0.000 1.167 15 P CA 1.501 64.609 63.100 0.012 0.000 0.763 15 P CB 0.288 31.997 31.700 0.014 0.000 0.835 16 G N -1.204 107.591 108.800 -0.008 0.000 2.576 16 G HA2 -0.075 3.855 3.960 -0.050 0.000 0.210 16 G HA3 -0.075 3.855 3.960 -0.050 0.000 0.210 16 G C 0.603 175.485 174.900 -0.030 0.000 1.143 16 G CA -0.003 45.087 45.100 -0.018 0.000 0.819 16 G HN 0.254 nan 8.290 nan 0.000 0.534 17 Q N 0.926 120.709 119.800 -0.027 0.000 2.315 17 Q HA 0.148 4.458 4.340 -0.050 0.000 0.289 17 Q C 0.045 176.012 176.000 -0.054 0.000 1.044 17 Q CA -0.115 55.667 55.803 -0.035 0.000 0.920 17 Q CB 0.497 29.222 28.738 -0.023 0.000 1.214 17 Q HN 0.229 nan 8.270 nan 0.000 0.392 18 K N 2.601 122.963 120.400 -0.063 0.000 2.218 18 K HA 0.355 4.645 4.320 -0.050 0.000 0.276 18 K C -1.349 175.206 176.600 -0.076 0.000 1.022 18 K CA -0.475 55.761 56.287 -0.085 0.000 0.946 18 K CB 1.178 33.626 32.500 -0.087 0.000 1.000 18 K HN 0.446 nan 8.250 nan 0.000 0.468 19 V N 3.251 123.106 119.914 -0.098 0.000 2.888 19 V HA 0.558 4.648 4.120 -0.050 0.000 0.309 19 V C -1.215 174.808 176.094 -0.119 0.000 1.114 19 V CA -0.183 62.064 62.300 -0.089 0.000 0.940 19 V CB 2.095 33.879 31.823 -0.065 0.000 1.021 19 V HN 1.052 nan 8.190 nan 0.000 0.426 20 T N 4.357 118.854 114.554 -0.095 0.000 2.893 20 T HA 0.761 5.081 4.350 -0.050 0.000 0.291 20 T C -0.807 173.842 174.700 -0.085 0.000 1.028 20 T CA -0.643 61.385 62.100 -0.120 0.000 0.995 20 T CB 1.667 70.476 68.868 -0.098 0.000 1.051 20 T HN 0.635 nan 8.240 nan 0.000 0.470 21 I N 2.897 123.397 120.570 -0.117 0.000 2.389 21 I HA 0.422 4.562 4.170 -0.050 0.000 0.288 21 I C -0.024 176.127 176.117 0.056 0.000 0.999 21 I CA -0.831 60.452 61.300 -0.028 0.000 1.129 21 I CB 2.029 40.026 38.000 -0.004 0.000 1.288 21 I HN 0.878 nan 8.210 nan 0.000 0.444 22 S N 4.721 120.492 115.700 0.118 0.000 2.473 22 S HA 0.558 4.998 4.470 -0.050 0.000 0.307 22 S C -0.603 174.120 174.600 0.205 0.000 1.094 22 S CA -0.799 57.508 58.200 0.177 0.000 1.070 22 S CB 1.677 64.937 63.200 0.100 0.000 1.019 22 S HN 0.741 nan 8.310 nan 0.000 0.480 23 c N 3.056 121.813 118.600 0.261 0.000 2.379 23 c HA 0.858 5.399 4.570 -0.050 0.000 0.323 23 c C -0.257 173.897 174.090 0.106 0.000 1.262 23 c CA -0.108 56.323 56.329 0.170 0.000 1.581 23 c CB 0.350 42.948 42.510 0.145 0.000 2.221 23 c HN 0.904 nan 8.230 nan 0.000 0.497 24 S N 3.270 119.015 115.700 0.074 0.000 2.526 24 S HA 0.910 5.350 4.470 -0.050 0.000 0.293 24 S C 0.266 174.889 174.600 0.038 0.000 1.092 24 S CA -0.038 58.194 58.200 0.054 0.000 0.980 24 S CB 1.800 65.030 63.200 0.050 0.000 1.048 24 S HN 1.266 nan 8.310 nan 0.000 0.483 25 G N 1.166 109.983 108.800 0.029 0.000 3.214 25 G HA2 0.711 4.641 3.960 -0.050 0.000 0.188 25 G HA3 0.711 4.641 3.960 -0.050 0.000 0.188 25 G C -1.114 173.797 174.900 0.019 0.000 1.126 25 G CA -0.511 44.601 45.100 0.021 0.000 0.796 25 G HN 0.632 nan 8.290 nan 0.000 0.631 26 S N -0.846 114.863 115.700 0.015 0.000 2.568 26 S HA 0.454 4.894 4.470 -0.050 0.000 0.293 26 S C 1.262 175.870 174.600 0.013 0.000 1.089 26 S CA 0.153 58.361 58.200 0.014 0.000 0.945 26 S CB 1.885 65.092 63.200 0.012 0.000 1.077 26 S HN 1.074 nan 8.310 nan 0.000 0.485 27 S N 1.723 117.430 115.700 0.012 0.000 2.402 27 S HA -0.185 4.255 4.470 -0.050 0.000 0.233 27 S C 2.011 176.619 174.600 0.013 0.000 1.030 27 S CA 1.742 59.948 58.200 0.010 0.000 1.003 27 S CB -0.807 62.398 63.200 0.007 0.000 0.813 27 S HN 0.831 nan 8.310 nan 0.000 0.477 28 S N 3.939 119.648 115.700 0.014 0.000 2.368 28 S HA -0.216 4.224 4.470 -0.050 0.000 0.225 28 S C 1.867 176.484 174.600 0.028 0.000 1.030 28 S CA 1.219 59.431 58.200 0.020 0.000 0.999 28 S CB -0.919 62.291 63.200 0.017 0.000 0.844 28 S HN 0.876 nan 8.310 nan 0.000 0.459 29 N N 2.092 120.805 118.700 0.023 0.000 2.349 29 N HA 0.035 4.745 4.740 -0.050 0.000 0.202 29 N C 1.795 177.325 175.510 0.033 0.000 1.041 29 N CA 0.858 53.925 53.050 0.029 0.000 0.970 29 N CB -0.738 37.752 38.487 0.005 0.000 1.173 29 N HN 0.317 nan 8.380 nan 0.000 0.493 30 I N 1.863 122.445 120.570 0.020 0.000 2.226 30 I HA -0.098 4.042 4.170 -0.050 0.000 0.245 30 I C 2.677 178.804 176.117 0.016 0.000 1.100 30 I CA 1.458 62.770 61.300 0.020 0.000 1.374 30 I CB -1.973 36.036 38.000 0.015 0.000 1.057 30 I HN 0.385 nan 8.210 nan 0.000 0.413 31 G N 1.059 109.865 108.800 0.011 0.000 2.421 31 G HA2 -0.252 3.678 3.960 -0.050 0.000 0.216 31 G HA3 -0.252 3.678 3.960 -0.050 0.000 0.216 31 G C 1.815 176.708 174.900 -0.012 0.000 1.171 31 G CA 0.552 45.653 45.100 0.002 0.000 0.775 31 G HN 0.346 nan 8.290 nan 0.000 0.543 32 K N 0.298 120.694 120.400 -0.006 0.000 2.057 32 K HA -0.037 4.253 4.320 -0.050 0.000 0.207 32 K C 0.439 177.016 176.600 -0.038 0.000 1.049 32 K CA 0.856 57.131 56.287 -0.019 0.000 0.931 32 K CB -0.095 32.405 32.500 -0.000 0.000 0.714 32 K HN 0.365 nan 8.250 nan 0.000 0.440 33 N N -1.293 117.407 118.700 -0.000 0.000 2.402 33 N HA 0.218 4.928 4.740 -0.050 0.000 0.294 33 N C -1.162 174.395 175.510 0.079 0.000 1.203 33 N CA -0.774 52.291 53.050 0.026 0.000 0.838 33 N CB 0.899 39.463 38.487 0.128 0.000 1.306 33 N HN -0.126 nan 8.380 nan 0.000 0.510 34 Y N 0.121 120.460 120.300 0.065 0.000 2.480 34 Y HA 0.217 4.738 4.550 -0.049 0.000 0.338 34 Y C 0.256 176.180 175.900 0.041 0.000 1.220 34 Y CA -0.276 57.857 58.100 0.056 0.000 1.430 34 Y CB 0.557 39.063 38.460 0.076 0.000 1.311 34 Y HN 0.074 nan 8.280 nan 0.000 0.575 35 V N 3.129 123.170 119.914 0.212 0.000 2.398 35 V HA 0.515 4.605 4.120 -0.050 0.000 0.286 35 V C -0.413 175.642 176.094 -0.065 0.000 1.026 35 V CA -0.665 61.633 62.300 -0.003 0.000 0.868 35 V CB 1.210 33.001 31.823 -0.053 0.000 0.982 35 V HN 0.837 nan 8.190 nan 0.000 0.443 36 S N 3.334 118.944 115.700 -0.151 0.000 2.599 36 S HA 0.802 5.242 4.470 -0.050 0.000 0.287 36 S C -1.603 172.765 174.600 -0.387 0.000 1.105 36 S CA -0.824 57.290 58.200 -0.142 0.000 0.899 36 S CB 1.713 64.897 63.200 -0.027 0.000 1.100 36 S HN 0.514 nan 8.310 nan 0.000 0.482 37 W N 0.528 121.654 121.300 -0.291 0.000 2.666 37 W HA 0.647 5.278 4.660 -0.048 0.000 0.334 37 W C -1.435 174.866 176.519 -0.364 0.000 1.051 37 W CA -0.633 56.617 57.345 -0.159 0.000 1.224 37 W CB 1.382 30.833 29.460 -0.014 0.000 1.405 37 W HN 0.649 nan 8.180 nan 0.000 0.513 38 Y N 1.411 122.011 120.300 0.500 0.000 2.364 38 Y HA 0.311 4.830 4.550 -0.051 0.000 0.340 38 Y C 0.055 176.166 175.900 0.352 0.000 0.975 38 Y CA -1.249 57.059 58.100 0.348 0.000 1.089 38 Y CB 1.875 40.491 38.460 0.261 0.000 1.192 38 Y HN 0.288 nan 8.280 nan 0.000 0.454 39 Q N 3.650 123.657 119.800 0.345 0.000 2.340 39 Q HA 0.275 4.585 4.340 -0.050 0.000 0.259 39 Q C -1.173 174.861 176.000 0.056 0.000 0.964 39 Q CA -0.681 55.223 55.803 0.168 0.000 0.900 39 Q CB 1.141 29.960 28.738 0.136 0.000 1.228 39 Q HN 0.767 nan 8.270 nan 0.000 0.449 40 Q N 5.198 124.975 119.800 -0.039 0.000 2.357 40 Q HA 0.359 4.669 4.340 -0.050 0.000 0.266 40 Q C -1.173 174.793 176.000 -0.057 0.000 1.021 40 Q CA -0.504 55.300 55.803 0.002 0.000 0.784 40 Q CB 1.058 29.858 28.738 0.102 0.000 1.243 40 Q HN 0.720 nan 8.270 nan 0.000 0.465 41 L N 4.621 125.827 121.223 -0.029 0.000 2.473 41 L HA 0.269 4.579 4.340 -0.050 0.000 0.268 41 L C -1.844 175.024 176.870 -0.003 0.000 1.215 41 L CA -1.971 52.857 54.840 -0.019 0.000 0.823 41 L CB 0.113 42.171 42.059 -0.001 0.000 1.099 41 L HN 0.589 nan 8.230 nan 0.000 0.483 42 P HA -0.078 nan 4.420 nan 0.000 0.238 42 P C 0.601 177.911 177.300 0.015 0.000 1.090 42 P CA 1.094 64.205 63.100 0.018 0.000 0.944 42 P CB -0.183 31.533 31.700 0.027 0.000 0.881 43 G N 2.166 110.974 108.800 0.014 0.000 2.168 43 G HA2 -0.124 3.806 3.960 -0.050 0.000 0.257 43 G HA3 -0.124 3.806 3.960 -0.050 0.000 0.257 43 G C 0.355 175.258 174.900 0.004 0.000 0.997 43 G CA -0.027 45.079 45.100 0.010 0.000 0.708 43 G HN 0.839 nan 8.290 nan 0.000 0.520 44 A N -0.637 122.185 122.820 0.003 0.000 2.322 44 A HA 1.019 5.309 4.320 -0.050 0.000 0.327 44 A C 0.654 178.234 177.584 -0.006 0.000 1.134 44 A CA 0.485 52.522 52.037 0.001 0.000 0.831 44 A CB 1.177 20.181 19.000 0.005 0.000 1.288 44 A HN 2.016 nan 8.150 nan 0.000 0.472 45 A N 1.102 123.918 122.820 -0.007 0.000 2.445 45 A HA 0.582 4.872 4.320 -0.050 0.000 0.242 45 A C -2.393 175.190 177.584 -0.002 0.000 1.075 45 A CA -0.962 51.065 52.037 -0.017 0.000 0.777 45 A CB -0.774 18.218 19.000 -0.013 0.000 1.013 45 A HN 0.562 nan 8.150 nan 0.000 0.493 46 P HA 0.265 nan 4.420 nan 0.000 0.271 46 P C -0.556 176.798 177.300 0.090 0.000 1.216 46 P CA -0.058 63.060 63.100 0.031 0.000 0.776 46 P CB 0.583 32.243 31.700 -0.066 0.000 0.881 47 K N 2.470 122.962 120.400 0.153 0.000 2.259 47 K HA 0.437 4.727 4.320 -0.050 0.000 0.249 47 K C -1.007 175.744 176.600 0.252 0.000 0.942 47 K CA -0.986 55.398 56.287 0.162 0.000 0.816 47 K CB 0.864 33.415 32.500 0.084 0.000 1.155 47 K HN 0.232 nan 8.250 nan 0.000 0.428 48 L N 6.029 127.374 121.223 0.204 0.000 2.363 48 L HA 0.136 4.447 4.340 -0.050 0.000 0.286 48 L C 0.502 177.395 176.870 0.038 0.000 1.106 48 L CA 0.055 54.950 54.840 0.091 0.000 0.859 48 L CB 0.417 42.531 42.059 0.091 0.000 1.223 48 L HN 0.870 nan 8.230 nan 0.000 0.446 49 L N 6.023 127.265 121.223 0.031 0.000 2.056 49 L HA 0.230 4.540 4.340 -0.050 0.000 0.207 49 L C 0.366 177.244 176.870 0.013 0.000 1.078 49 L CA 1.599 56.427 54.840 -0.019 0.000 0.749 49 L CB 0.057 42.115 42.059 -0.001 0.000 0.901 49 L HN 0.553 nan 8.230 nan 0.000 0.433 50 I N -0.965 119.661 120.570 0.093 0.000 2.619 50 I HA 0.319 4.459 4.170 -0.050 0.000 0.292 50 I C -1.186 174.995 176.117 0.106 0.000 1.100 50 I CA -0.839 60.541 61.300 0.132 0.000 1.043 50 I CB 2.084 40.202 38.000 0.195 0.000 1.239 50 I HN -0.012 nan 8.210 nan 0.000 0.420 51 F N 1.845 121.788 119.950 -0.011 0.000 2.626 51 F HA 0.603 5.100 4.527 -0.051 0.000 0.311 51 F C -0.395 175.320 175.800 -0.142 0.000 1.088 51 F CA -1.046 56.899 58.000 -0.091 0.000 0.949 51 F CB 1.055 39.989 39.000 -0.112 0.000 1.322 51 F HN 0.420 nan 8.300 nan 0.000 0.461 52 D N 2.386 122.542 120.400 -0.407 0.000 2.689 52 D HA -0.186 4.424 4.640 -0.050 0.000 0.237 52 D C 0.334 176.487 176.300 -0.246 0.000 1.148 52 D CA 1.797 55.350 54.000 -0.746 0.000 0.656 52 D CB -0.830 39.395 40.800 -0.958 0.000 1.050 52 D HN 0.842 nan 8.370 nan 0.000 0.426 53 D N -2.463 117.923 120.400 -0.022 0.000 4.137 53 D HA -0.251 4.359 4.640 -0.050 0.000 0.214 53 D C 1.358 177.684 176.300 0.043 0.000 1.236 53 D CA 3.010 57.074 54.000 0.106 0.000 2.360 53 D CB -1.423 39.489 40.800 0.186 0.000 1.205 53 D HN 0.549 nan 8.370 nan 0.000 0.406 54 T N -2.216 112.303 114.554 -0.058 0.000 3.084 54 T HA 0.212 4.532 4.350 -0.050 0.000 0.270 54 T C 0.193 174.778 174.700 -0.191 0.000 1.008 54 T CA -0.315 61.739 62.100 -0.076 0.000 0.900 54 T CB 0.684 69.532 68.868 -0.034 0.000 1.084 54 T HN -0.004 nan 8.240 nan 0.000 0.538 55 Q N 2.061 121.592 119.800 -0.448 0.000 2.340 55 Q HA 0.404 4.715 4.340 -0.050 0.000 0.259 55 Q C -0.572 175.103 176.000 -0.542 0.000 0.964 55 Q CA -0.216 55.231 55.803 -0.593 0.000 0.900 55 Q CB 2.225 30.370 28.738 -0.989 0.000 1.228 55 Q HN 0.443 nan 8.270 nan 0.000 0.449 56 R N 4.066 124.481 120.500 -0.142 0.000 2.254 56 R HA 0.372 4.682 4.340 -0.050 0.000 0.318 56 R C -2.052 174.357 176.300 0.182 0.000 1.031 56 R CA -1.188 54.930 56.100 0.031 0.000 0.905 56 R CB 0.668 30.994 30.300 0.043 0.000 1.050 56 R HN 0.368 nan 8.270 nan 0.000 0.456 57 P HA 0.051 nan 4.420 nan 0.000 0.278 57 P C -0.766 176.600 177.300 0.111 0.000 1.266 57 P CA -0.526 62.707 63.100 0.221 0.000 0.807 57 P CB 1.057 32.860 31.700 0.172 0.000 1.094 58 S N -0.924 114.820 115.700 0.074 0.000 2.560 58 S HA 0.341 4.781 4.470 -0.050 0.000 0.284 58 S C 1.391 176.014 174.600 0.039 0.000 1.327 58 S CA 1.125 59.356 58.200 0.050 0.000 1.055 58 S CB -1.233 61.988 63.200 0.035 0.000 0.868 58 S HN 0.912 nan 8.310 nan 0.000 0.506 59 G N 3.655 112.478 108.800 0.039 0.000 2.199 59 G HA2 -0.198 3.732 3.960 -0.050 0.000 0.254 59 G HA3 -0.198 3.732 3.960 -0.050 0.000 0.254 59 G C 0.170 175.091 174.900 0.035 0.000 0.982 59 G CA 0.112 45.232 45.100 0.033 0.000 0.632 59 G HN 0.663 nan 8.290 nan 0.000 0.529 60 I N 3.090 123.682 120.570 0.036 0.000 2.519 60 I HA 0.321 4.462 4.170 -0.050 0.000 0.287 60 I C -1.118 175.072 176.117 0.121 0.000 1.047 60 I CA -2.179 59.141 61.300 0.033 0.000 1.381 60 I CB 0.447 38.450 38.000 0.005 0.000 1.417 60 I HN 0.044 nan 8.210 nan 0.000 0.540 61 P HA 0.198 nan 4.420 nan 0.000 0.280 61 P C -0.091 177.325 177.300 0.193 0.000 1.272 61 P CA -0.333 62.878 63.100 0.184 0.000 0.819 61 P CB 0.923 32.729 31.700 0.177 0.000 1.122 62 D N 0.130 120.584 120.400 0.089 0.000 2.378 62 D HA -0.122 4.488 4.640 -0.050 0.000 0.222 62 D C 1.420 177.707 176.300 -0.022 0.000 0.980 62 D CA 0.744 54.769 54.000 0.041 0.000 0.907 62 D CB -0.357 40.454 40.800 0.019 0.000 0.899 62 D HN 0.286 nan 8.370 nan 0.000 0.527 63 R N -0.555 119.906 120.500 -0.065 0.000 2.105 63 R HA -0.017 4.293 4.340 -0.050 0.000 0.239 63 R C 0.342 176.380 176.300 -0.436 0.000 1.135 63 R CA 0.558 56.502 56.100 -0.260 0.000 0.967 63 R CB -0.347 29.747 30.300 -0.343 0.000 0.861 63 R HN 0.179 nan 8.270 nan 0.000 0.442 64 F N 0.975 120.877 119.950 -0.080 0.000 2.456 64 F HA 0.075 4.568 4.527 -0.056 0.000 0.358 64 F C 0.790 176.513 175.800 -0.129 0.000 1.095 64 F CA -0.109 57.815 58.000 -0.126 0.000 1.216 64 F CB 1.003 39.935 39.000 -0.113 0.000 1.125 64 F HN -0.034 nan 8.300 nan 0.000 0.549 65 S N 1.282 116.932 115.700 -0.083 0.000 2.618 65 S HA 0.951 5.391 4.470 -0.050 0.000 0.277 65 S C -0.601 173.920 174.600 -0.131 0.000 1.138 65 S CA -0.770 57.379 58.200 -0.086 0.000 0.844 65 S CB 1.858 64.999 63.200 -0.099 0.000 1.127 65 S HN 0.916 nan 8.310 nan 0.000 0.474 66 G N 0.088 108.841 108.800 -0.078 0.000 2.574 66 G HA2 0.748 4.678 3.960 -0.050 0.000 0.299 66 G HA3 0.748 4.678 3.960 -0.050 0.000 0.299 66 G C -0.928 173.989 174.900 0.028 0.000 1.298 66 G CA -0.515 44.564 45.100 -0.036 0.000 0.952 66 G HN 1.595 nan 8.290 nan 0.000 0.477 67 S N -0.441 115.313 115.700 0.090 0.000 2.579 67 S HA 0.799 5.239 4.470 -0.050 0.000 0.272 67 S C -1.171 173.513 174.600 0.139 0.000 1.141 67 S CA -0.930 57.322 58.200 0.087 0.000 0.843 67 S CB 2.572 65.802 63.200 0.049 0.000 1.122 67 S HN 0.801 nan 8.310 nan 0.000 0.468 68 K N 0.505 120.969 120.400 0.106 0.000 2.501 68 K HA 0.701 4.991 4.320 -0.050 0.000 0.252 68 K C -1.618 175.022 176.600 0.067 0.000 0.934 68 K CA -0.298 56.051 56.287 0.103 0.000 0.797 68 K CB 2.017 34.582 32.500 0.108 0.000 1.270 68 K HN 0.816 nan 8.250 nan 0.000 0.431 69 S N 2.150 117.885 115.700 0.058 0.000 2.537 69 S HA 0.657 5.097 4.470 -0.050 0.000 0.271 69 S C -0.107 174.514 174.600 0.034 0.000 1.148 69 S CA 0.396 58.619 58.200 0.039 0.000 0.868 69 S CB 1.089 64.309 63.200 0.034 0.000 1.115 69 S HN 1.136 nan 8.310 nan 0.000 0.461 70 G N 2.599 111.414 108.800 0.024 0.000 2.594 70 G HA2 -0.257 3.673 3.960 -0.050 0.000 0.297 70 G HA3 -0.257 3.673 3.960 -0.050 0.000 0.297 70 G C 0.566 175.480 174.900 0.023 0.000 1.273 70 G CA 0.612 45.725 45.100 0.021 0.000 0.974 70 G HN 1.337 nan 8.290 nan 0.000 0.552 71 T N 1.006 115.575 114.554 0.025 0.000 3.243 71 T HA 0.585 4.905 4.350 -0.050 0.000 0.264 71 T C 0.422 175.143 174.700 0.034 0.000 1.000 71 T CA 1.122 63.237 62.100 0.025 0.000 0.901 71 T CB -0.963 67.917 68.868 0.020 0.000 1.083 71 T HN 1.478 nan 8.240 nan 0.000 0.559 72 S N 0.044 115.771 115.700 0.045 0.000 2.595 72 S HA 0.913 5.353 4.470 -0.050 0.000 0.281 72 S C -0.960 173.690 174.600 0.085 0.000 1.117 72 S CA -0.879 57.358 58.200 0.062 0.000 0.873 72 S CB 2.196 65.435 63.200 0.065 0.000 1.108 72 S HN 0.252 nan 8.310 nan 0.000 0.477 73 A N 0.983 123.878 122.820 0.125 0.000 2.435 73 A HA 0.853 5.143 4.320 -0.050 0.000 0.304 73 A C -0.539 177.244 177.584 0.331 0.000 1.064 73 A CA -0.800 51.358 52.037 0.202 0.000 0.727 73 A CB 1.698 20.808 19.000 0.183 0.000 1.284 73 A HN 0.826 nan 8.150 nan 0.000 0.415 74 T N 1.830 116.580 114.554 0.326 0.000 2.812 74 T HA 0.516 4.836 4.350 -0.050 0.000 0.282 74 T C -0.874 173.839 174.700 0.022 0.000 0.990 74 T CA -0.221 62.006 62.100 0.212 0.000 0.960 74 T CB 1.038 69.951 68.868 0.074 0.000 0.948 74 T HN 0.598 nan 8.240 nan 0.000 0.438 75 L N 3.529 124.535 121.223 -0.362 0.000 2.295 75 L HA 0.819 5.129 4.340 -0.050 0.000 0.285 75 L C -0.410 176.184 176.870 -0.460 0.000 1.035 75 L CA -0.341 53.990 54.840 -0.849 0.000 0.806 75 L CB 0.682 41.634 42.059 -1.845 0.000 1.214 75 L HN 0.765 nan 8.230 nan 0.000 0.426 76 A N 6.424 129.023 122.820 -0.369 0.000 2.331 76 A HA 0.799 5.089 4.320 -0.050 0.000 0.320 76 A C -0.917 176.465 177.584 -0.336 0.000 1.138 76 A CA -0.487 51.380 52.037 -0.283 0.000 0.790 76 A CB 0.694 19.578 19.000 -0.193 0.000 1.206 76 A HN 0.675 nan 8.150 nan 0.000 0.470 77 I N 2.250 122.612 120.570 -0.347 0.000 2.433 77 I HA 0.504 4.645 4.170 -0.050 0.000 0.292 77 I C 0.188 176.113 176.117 -0.319 0.000 1.001 77 I CA -0.353 60.683 61.300 -0.441 0.000 1.119 77 I CB 2.509 40.230 38.000 -0.464 0.000 1.289 77 I HN 0.771 nan 8.210 nan 0.000 0.438 78 T N 0.699 115.050 114.554 -0.339 0.000 2.907 78 T HA 0.650 4.970 4.350 -0.050 0.000 0.292 78 T C 0.518 175.110 174.700 -0.180 0.000 1.043 78 T CA -0.238 61.734 62.100 -0.213 0.000 1.003 78 T CB 1.833 70.598 68.868 -0.171 0.000 1.084 78 T HN 1.078 nan 8.240 nan 0.000 0.483 79 G N 0.909 109.640 108.800 -0.115 0.000 2.225 79 G HA2 -0.161 3.769 3.960 -0.050 0.000 0.264 79 G HA3 -0.161 3.769 3.960 -0.050 0.000 0.264 79 G C -0.128 174.726 174.900 -0.076 0.000 1.060 79 G CA 0.007 45.058 45.100 -0.082 0.000 0.833 79 G HN 1.165 nan 8.290 nan 0.000 0.498 80 L N -0.014 121.163 121.223 -0.076 0.000 2.490 80 L HA 0.456 4.766 4.340 -0.050 0.000 0.274 80 L C 0.595 177.462 176.870 -0.006 0.000 1.201 80 L CA 0.586 55.396 54.840 -0.051 0.000 0.869 80 L CB 0.524 42.558 42.059 -0.042 0.000 1.123 80 L HN 0.472 nan 8.230 nan 0.000 0.484 81 Q N 1.604 121.419 119.800 0.025 0.000 2.297 81 Q HA 0.273 4.583 4.340 -0.050 0.000 0.268 81 Q C 1.100 177.138 176.000 0.065 0.000 1.045 81 Q CA 0.142 55.971 55.803 0.044 0.000 0.861 81 Q CB 1.677 30.450 28.738 0.059 0.000 1.344 81 Q HN 0.832 nan 8.270 nan 0.000 0.452 82 T N -2.163 112.425 114.554 0.055 0.000 2.788 82 T HA -0.157 4.163 4.350 -0.050 0.000 0.268 82 T C 1.721 176.466 174.700 0.075 0.000 1.044 82 T CA 1.410 63.547 62.100 0.062 0.000 1.139 82 T CB -0.602 68.290 68.868 0.041 0.000 0.867 82 T HN 0.796 nan 8.240 nan 0.000 0.454 83 G N 1.450 110.293 108.800 0.073 0.000 2.450 83 G HA2 -0.183 3.747 3.960 -0.050 0.000 0.220 83 G HA3 -0.183 3.747 3.960 -0.050 0.000 0.220 83 G C 1.302 176.272 174.900 0.116 0.000 1.130 83 G CA 0.935 46.085 45.100 0.083 0.000 0.760 83 G HN 0.493 nan 8.290 nan 0.000 0.557 84 D N 0.295 120.786 120.400 0.152 0.000 2.350 84 D HA -0.004 4.606 4.640 -0.050 0.000 0.216 84 D C 1.190 177.619 176.300 0.215 0.000 0.968 84 D CA 0.182 54.324 54.000 0.236 0.000 0.894 84 D CB -0.002 40.957 40.800 0.264 0.000 0.909 84 D HN 0.528 nan 8.370 nan 0.000 0.520 85 E N 0.293 120.577 120.200 0.140 0.000 2.452 85 E HA 0.256 4.576 4.350 -0.050 0.000 0.261 85 E C -0.339 176.287 176.600 0.043 0.000 0.987 85 E CA -0.163 56.301 56.400 0.107 0.000 0.926 85 E CB 0.462 30.226 29.700 0.106 0.000 0.934 85 E HN 0.108 nan 8.360 nan 0.000 0.452 86 A N 4.230 127.024 122.820 -0.043 0.000 2.429 86 A HA 0.272 4.562 4.320 -0.050 0.000 0.295 86 A C -1.842 175.546 177.584 -0.326 0.000 1.032 86 A CA -0.810 51.120 52.037 -0.178 0.000 0.572 86 A CB 0.686 19.542 19.000 -0.241 0.000 1.487 86 A HN 0.614 nan 8.150 nan 0.000 0.632 87 D N 0.080 120.237 120.400 -0.405 0.000 2.375 87 D HA 0.639 5.249 4.640 -0.050 0.000 0.247 87 D C -1.662 174.308 176.300 -0.551 0.000 1.061 87 D CA 0.448 54.213 54.000 -0.392 0.000 0.834 87 D CB 1.109 41.782 40.800 -0.213 0.000 1.247 87 D HN 0.351 nan 8.370 nan 0.000 0.489 88 Y N 1.126 121.371 120.300 -0.093 0.000 2.377 88 Y HA 0.432 4.950 4.550 -0.054 0.000 0.339 88 Y C -0.399 175.507 175.900 0.010 0.000 1.011 88 Y CA -0.750 57.387 58.100 0.063 0.000 1.093 88 Y CB 1.151 39.691 38.460 0.132 0.000 1.201 88 Y HN 0.250 nan 8.280 nan 0.000 0.455 89 Y N 1.387 121.962 120.300 0.458 0.000 2.446 89 Y HA 0.506 5.027 4.550 -0.049 0.000 0.345 89 Y C -0.162 175.998 175.900 0.434 0.000 0.984 89 Y CA -1.393 56.926 58.100 0.365 0.000 1.058 89 Y CB 1.539 40.089 38.460 0.150 0.000 1.220 89 Y HN 0.741 nan 8.280 nan 0.000 0.455 90 c N 0.794 119.584 118.600 0.317 0.000 2.273 90 c HA 0.943 5.483 4.570 -0.050 0.000 0.328 90 c C 0.563 174.695 174.090 0.069 0.000 1.275 90 c CA -0.663 55.536 56.329 -0.216 0.000 1.704 90 c CB -0.162 41.924 42.510 -0.707 0.000 2.326 90 c HN 1.045 nan 8.230 nan 0.000 0.517 91 G N 2.415 111.271 108.800 0.093 0.000 2.416 91 G HA2 0.636 4.566 3.960 -0.050 0.000 0.324 91 G HA3 0.636 4.566 3.960 -0.050 0.000 0.324 91 G C -0.776 174.094 174.900 -0.050 0.000 1.194 91 G CA -0.205 44.960 45.100 0.109 0.000 0.922 91 G HN 1.045 nan 8.290 nan 0.000 0.467 92 T N 1.075 115.557 114.554 -0.119 0.000 2.903 92 T HA 0.511 4.831 4.350 -0.050 0.000 0.299 92 T C -1.741 172.921 174.700 -0.063 0.000 1.093 92 T CA -0.597 61.483 62.100 -0.035 0.000 1.002 92 T CB 1.275 70.121 68.868 -0.036 0.000 1.127 92 T HN 0.490 nan 8.240 nan 0.000 0.488 93 W N 3.025 124.294 121.300 -0.051 0.000 2.417 93 W HA 0.581 5.211 4.660 -0.050 0.000 0.317 93 W C -0.599 175.891 176.519 -0.048 0.000 1.121 93 W CA -0.218 57.092 57.345 -0.059 0.000 1.208 93 W CB 1.079 30.532 29.460 -0.011 0.000 1.253 93 W HN 0.508 nan 8.180 nan 0.000 0.533 94 D N 2.039 122.528 120.400 0.149 0.000 2.391 94 D HA 0.127 4.737 4.640 -0.050 0.000 0.245 94 D C 1.032 177.498 176.300 0.276 0.000 1.069 94 D CA -0.133 53.962 54.000 0.159 0.000 0.831 94 D CB 2.154 42.950 40.800 -0.007 0.000 1.204 94 D HN 0.393 nan 8.370 nan 0.000 0.503 95 S N 2.092 117.915 115.700 0.205 0.000 2.368 95 S HA -0.082 4.358 4.470 -0.050 0.000 0.224 95 S C 1.069 175.733 174.600 0.108 0.000 1.029 95 S CA 0.669 58.962 58.200 0.156 0.000 0.988 95 S CB -0.477 62.771 63.200 0.080 0.000 0.838 95 S HN 0.492 nan 8.310 nan 0.000 0.462 96 S N 1.443 117.186 115.700 0.072 0.000 2.593 96 S HA 0.495 4.935 4.470 -0.050 0.000 0.269 96 S C 0.409 175.034 174.600 0.042 0.000 1.334 96 S CA -0.334 57.894 58.200 0.046 0.000 1.015 96 S CB 0.191 63.408 63.200 0.028 0.000 0.912 96 S HN 1.030 nan 8.310 nan 0.000 0.541 97 L N 0.825 122.067 121.223 0.031 0.000 7.194 97 L HA -0.336 3.974 4.340 -0.050 0.000 0.162 97 L C 1.504 178.395 176.870 0.036 0.000 1.215 97 L CA 1.252 56.106 54.840 0.024 0.000 1.466 97 L CB -1.395 40.672 42.059 0.013 0.000 2.669 97 L HN 0.944 nan 8.230 nan 0.000 1.094 98 S N -1.193 114.523 115.700 0.026 0.000 2.368 98 S HA -0.190 4.250 4.470 -0.050 0.000 0.225 98 S C 1.512 176.131 174.600 0.031 0.000 1.030 98 S CA 1.917 60.137 58.200 0.033 0.000 0.999 98 S CB -0.651 62.556 63.200 0.012 0.000 0.844 98 S HN 0.920 nan 8.310 nan 0.000 0.459 99 T N 0.146 114.697 114.554 -0.005 0.000 2.883 99 T HA 0.036 4.357 4.350 -0.050 0.000 0.266 99 T C 1.431 176.029 174.700 -0.171 0.000 1.103 99 T CA 1.040 63.100 62.100 -0.065 0.000 1.125 99 T CB -1.365 67.465 68.868 -0.064 0.000 0.819 99 T HN 0.776 nan 8.240 nan 0.000 0.536 100 G N 0.901 109.584 108.800 -0.195 0.000 2.569 100 G HA2 -0.276 3.654 3.960 -0.050 0.000 0.259 100 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.259 100 G C -0.354 173.931 174.900 -1.025 0.000 1.263 100 G CA 0.098 44.761 45.100 -0.727 0.000 0.928 100 G HN 0.860 nan 8.290 nan 0.000 0.572 101 Q N -0.124 118.871 119.800 -1.342 0.000 2.361 101 Q HA 0.610 4.920 4.340 -0.050 0.000 0.276 101 Q C -0.075 175.517 176.000 -0.680 0.000 1.022 101 Q CA 0.586 55.724 55.803 -1.108 0.000 0.898 101 Q CB 0.347 28.512 28.738 -0.955 0.000 1.246 101 Q HN 0.621 nan 8.270 nan 0.000 0.410 102 L N 3.618 124.477 121.223 -0.607 0.000 2.409 102 L HA 0.579 4.890 4.340 -0.050 0.000 0.262 102 L C -1.095 175.502 176.870 -0.455 0.000 0.992 102 L CA -0.846 53.747 54.840 -0.411 0.000 0.817 102 L CB 1.493 43.427 42.059 -0.209 0.000 1.350 102 L HN 0.571 nan 8.230 nan 0.000 0.411 103 F N 0.029 119.927 119.950 -0.087 0.000 2.532 103 F HA 0.668 5.166 4.527 -0.048 0.000 0.321 103 F C 0.899 176.710 175.800 0.019 0.000 1.089 103 F CA -0.617 57.359 58.000 -0.038 0.000 0.926 103 F CB 1.998 40.954 39.000 -0.074 0.000 1.168 103 F HN 0.418 nan 8.300 nan 0.000 0.459 104 G N 0.540 109.515 108.800 0.290 0.000 2.616 104 G HA2 0.389 4.320 3.960 -0.050 0.000 0.268 104 G HA3 0.389 4.320 3.960 -0.050 0.000 0.268 104 G C 1.011 176.058 174.900 0.246 0.000 1.213 104 G CA -0.206 45.014 45.100 0.199 0.000 0.926 104 G HN 0.897 nan 8.290 nan 0.000 0.523 105 G N -0.971 107.933 108.800 0.174 0.000 2.440 105 G HA2 0.392 4.322 3.960 -0.050 0.000 0.218 105 G HA3 0.392 4.322 3.960 -0.050 0.000 0.218 105 G C 1.074 176.109 174.900 0.225 0.000 1.154 105 G CA 1.161 46.367 45.100 0.177 0.000 0.767 105 G HN 2.107 nan 8.290 nan 0.000 0.552 106 G N -2.224 106.634 108.800 0.096 0.000 2.612 106 G HA2 0.387 4.317 3.960 -0.050 0.000 0.686 106 G HA3 0.387 4.317 3.960 -0.050 0.000 0.686 106 G C -0.299 174.485 174.900 -0.192 0.000 1.274 106 G CA 0.211 45.172 45.100 -0.232 0.000 0.849 106 G HN 1.371 nan 8.290 nan 0.000 0.595 107 T N -1.364 113.059 114.554 -0.219 0.000 2.906 107 T HA 0.777 5.097 4.350 -0.050 0.000 0.295 107 T C -0.665 173.962 174.700 -0.123 0.000 1.061 107 T CA -0.648 61.400 62.100 -0.088 0.000 1.000 107 T CB 2.086 70.969 68.868 0.024 0.000 1.103 107 T HN 0.634 nan 8.240 nan 0.000 0.486 108 K N 1.802 122.159 120.400 -0.071 0.000 2.206 108 K HA 0.716 5.006 4.320 -0.050 0.000 0.264 108 K C -0.980 175.616 176.600 -0.007 0.000 0.967 108 K CA -0.635 55.612 56.287 -0.066 0.000 0.844 108 K CB 1.477 33.942 32.500 -0.059 0.000 1.099 108 K HN 0.559 nan 8.250 nan 0.000 0.441 109 L N 1.508 122.746 121.223 0.025 0.000 2.334 109 L HA 0.670 4.981 4.340 -0.050 0.000 0.276 109 L C -0.652 176.257 176.870 0.066 0.000 1.014 109 L CA 0.168 55.063 54.840 0.091 0.000 0.815 109 L CB 2.170 44.372 42.059 0.238 0.000 1.268 109 L HN 0.617 nan 8.230 nan 0.000 0.428 110 T N 3.809 118.399 114.554 0.060 0.000 2.903 110 T HA 0.737 5.057 4.350 -0.050 0.000 0.299 110 T C -1.345 173.405 174.700 0.083 0.000 1.093 110 T CA -0.236 61.901 62.100 0.063 0.000 1.002 110 T CB 1.259 70.130 68.868 0.006 0.000 1.127 110 T HN 0.706 nan 8.240 nan 0.000 0.488 111 V N 2.193 122.176 119.914 0.116 0.000 2.864 111 V HA 0.837 4.927 4.120 -0.050 0.000 0.314 111 V C -1.211 174.992 176.094 0.181 0.000 1.073 111 V CA -1.104 61.266 62.300 0.117 0.000 0.956 111 V CB 1.501 33.386 31.823 0.103 0.000 1.023 111 V HN 0.712 nan 8.190 nan 0.000 0.435 112 L N 3.828 125.158 121.223 0.178 0.000 2.264 112 L HA 0.722 5.032 4.340 -0.050 0.000 0.289 112 L C 1.215 178.186 176.870 0.169 0.000 1.044 112 L CA 0.777 55.794 54.840 0.295 0.000 0.807 112 L CB 1.445 43.644 42.059 0.233 0.000 1.192 112 L HN 0.958 nan 8.230 nan 0.000 0.425 113 G N 2.201 111.065 108.800 0.107 0.000 3.020 113 G HA2 0.184 4.114 3.960 -0.050 0.000 0.217 113 G HA3 0.184 4.114 3.960 -0.050 0.000 0.217 113 G C 0.394 175.175 174.900 -0.199 0.000 1.144 113 G CA 0.050 45.120 45.100 -0.049 0.000 0.760 113 G HN 0.533 nan 8.290 nan 0.000 0.548 114 Q N 0.009 119.575 119.800 -0.390 0.000 2.484 114 Q HA 0.426 4.736 4.340 -0.050 0.000 0.285 114 Q C -2.558 173.357 176.000 -0.143 0.000 1.097 114 Q CA -1.898 53.642 55.803 -0.439 0.000 0.802 114 Q CB 2.767 30.941 28.738 -0.939 0.000 1.444 114 Q HN 0.021 nan 8.270 nan 0.000 0.429 115 P HA 0.064 nan 4.420 nan 0.000 0.276 115 P C -1.123 176.255 177.300 0.129 0.000 1.244 115 P CA -0.407 62.714 63.100 0.035 0.000 0.801 115 P CB 0.856 32.563 31.700 0.012 0.000 1.006 116 K N 1.009 121.503 120.400 0.157 0.000 2.489 116 K HA 0.334 4.624 4.320 -0.050 0.000 0.278 116 K C -0.538 176.195 176.600 0.222 0.000 1.000 116 K CA -0.200 56.218 56.287 0.219 0.000 1.012 116 K CB 0.013 32.580 32.500 0.113 0.000 0.903 116 K HN 0.575 nan 8.250 nan 0.000 0.485 117 A N 3.204 126.227 122.820 0.338 0.000 2.343 117 A HA 0.620 4.910 4.320 -0.050 0.000 0.316 117 A C -0.711 177.084 177.584 0.351 0.000 1.104 117 A CA -0.713 51.500 52.037 0.293 0.000 0.768 117 A CB 1.440 20.609 19.000 0.282 0.000 1.213 117 A HN 0.857 nan 8.150 nan 0.000 0.456 118 A N 4.012 126.971 122.820 0.231 0.000 2.386 118 A HA 0.651 4.941 4.320 -0.050 0.000 0.248 118 A C -2.209 175.454 177.584 0.132 0.000 1.082 118 A CA -1.115 51.038 52.037 0.194 0.000 0.789 118 A CB -0.333 18.732 19.000 0.108 0.000 1.025 118 A HN 0.624 nan 8.150 nan 0.000 0.490 119 P HA 0.222 nan 4.420 nan 0.000 0.277 119 P C -0.534 176.753 177.300 -0.022 0.000 1.240 119 P CA -0.161 62.879 63.100 -0.100 0.000 0.798 119 P CB 1.389 32.817 31.700 -0.454 0.000 0.979 120 S N 1.220 116.934 115.700 0.023 0.000 2.478 120 S HA 0.490 4.930 4.470 -0.050 0.000 0.312 120 S C -0.868 173.708 174.600 -0.040 0.000 1.094 120 S CA -0.605 57.593 58.200 -0.003 0.000 1.081 120 S CB 0.360 63.573 63.200 0.022 0.000 1.007 120 S HN 0.176 nan 8.310 nan 0.000 0.475 121 V N 4.520 124.390 119.914 -0.074 0.000 2.487 121 V HA 0.707 4.798 4.120 -0.050 0.000 0.298 121 V C 0.181 176.200 176.094 -0.126 0.000 1.028 121 V CA -0.656 61.575 62.300 -0.115 0.000 0.860 121 V CB 1.648 33.383 31.823 -0.146 0.000 0.991 121 V HN 0.985 nan 8.190 nan 0.000 0.427 122 T N 3.162 117.604 114.554 -0.185 0.000 2.876 122 T HA 0.796 5.116 4.350 -0.050 0.000 0.289 122 T C -1.084 173.409 174.700 -0.346 0.000 1.014 122 T CA -0.641 61.319 62.100 -0.234 0.000 0.986 122 T CB 1.834 70.523 68.868 -0.298 0.000 1.021 122 T HN 0.583 nan 8.240 nan 0.000 0.458 123 L N 2.922 123.987 121.223 -0.264 0.000 2.346 123 L HA 0.838 5.148 4.340 -0.050 0.000 0.276 123 L C -1.753 175.076 176.870 -0.068 0.000 1.006 123 L CA -1.018 53.725 54.840 -0.160 0.000 0.817 123 L CB 1.243 43.322 42.059 0.034 0.000 1.272 123 L HN 0.679 nan 8.230 nan 0.000 0.421 124 F N 4.361 124.398 119.950 0.145 0.000 2.522 124 F HA 0.649 5.146 4.527 -0.049 0.000 0.324 124 F C -2.092 173.805 175.800 0.162 0.000 1.077 124 F CA -2.558 55.520 58.000 0.131 0.000 0.944 124 F CB 1.367 40.424 39.000 0.094 0.000 1.175 124 F HN 0.324 nan 8.300 nan 0.000 0.468 125 P HA 0.242 nan 4.420 nan 0.000 0.276 125 P C -2.825 174.556 177.300 0.136 0.000 1.244 125 P CA -1.495 61.784 63.100 0.298 0.000 0.801 125 P CB 0.911 32.788 31.700 0.296 0.000 1.006 126 P HA 0.142 nan 4.420 nan 0.000 0.271 126 P C -0.057 177.133 177.300 -0.184 0.000 1.218 126 P CA 0.207 63.191 63.100 -0.193 0.000 0.780 126 P CB 0.191 31.566 31.700 -0.543 0.000 0.901 127 S N 0.594 116.206 115.700 -0.147 0.000 2.585 127 S HA 0.039 4.479 4.470 -0.050 0.000 0.273 127 S C 1.610 176.118 174.600 -0.155 0.000 1.339 127 S CA -0.018 58.106 58.200 -0.126 0.000 1.028 127 S CB 0.353 63.495 63.200 -0.096 0.000 0.906 127 S HN 0.616 nan 8.310 nan 0.000 0.528 128 S N 1.993 117.622 115.700 -0.119 0.000 2.382 128 S HA -0.167 4.274 4.470 -0.050 0.000 0.228 128 S C 1.325 175.861 174.600 -0.107 0.000 1.027 128 S CA 1.093 59.222 58.200 -0.117 0.000 0.991 128 S CB -0.495 62.661 63.200 -0.073 0.000 0.823 128 S HN 0.760 nan 8.310 nan 0.000 0.469 129 E N 1.198 121.346 120.200 -0.087 0.000 2.077 129 E HA -0.185 4.135 4.350 -0.050 0.000 0.193 129 E C 2.209 178.757 176.600 -0.085 0.000 0.989 129 E CA 1.297 57.653 56.400 -0.073 0.000 0.800 129 E CB -0.200 29.464 29.700 -0.060 0.000 0.746 129 E HN 0.795 nan 8.360 nan 0.000 0.452 130 E N 0.566 120.704 120.200 -0.103 0.000 2.110 130 E HA -0.211 4.109 4.350 -0.050 0.000 0.193 130 E C 1.886 178.403 176.600 -0.138 0.000 0.988 130 E CA 0.683 57.015 56.400 -0.113 0.000 0.804 130 E CB 0.135 29.766 29.700 -0.115 0.000 0.745 130 E HN 0.070 nan 8.360 nan 0.000 0.458 131 L N 1.079 122.192 121.223 -0.183 0.000 2.046 131 L HA -0.195 4.115 4.340 -0.050 0.000 0.208 131 L C 2.555 179.352 176.870 -0.121 0.000 1.077 131 L CA 1.614 56.337 54.840 -0.195 0.000 0.747 131 L CB -1.221 40.683 42.059 -0.259 0.000 0.896 131 L HN 0.210 nan 8.230 nan 0.000 0.432 132 Q N 0.038 119.777 119.800 -0.101 0.000 2.135 132 Q HA -0.102 4.208 4.340 -0.050 0.000 0.204 132 Q C 1.976 177.940 176.000 -0.060 0.000 0.981 132 Q CA 1.864 57.626 55.803 -0.069 0.000 0.856 132 Q CB -0.279 28.423 28.738 -0.061 0.000 0.902 132 Q HN 0.453 nan 8.270 nan 0.000 0.425 133 A N -0.211 122.568 122.820 -0.067 0.000 2.259 133 A HA 0.109 4.399 4.320 -0.050 0.000 0.208 133 A C 0.558 178.108 177.584 -0.058 0.000 1.201 133 A CA 0.601 52.604 52.037 -0.057 0.000 0.824 133 A CB -0.456 18.510 19.000 -0.057 0.000 0.838 133 A HN 0.595 nan 8.150 nan 0.000 0.485 134 N N -0.928 117.732 118.700 -0.066 0.000 2.740 134 N HA -0.158 4.552 4.740 -0.050 0.000 0.248 134 N C -0.677 174.791 175.510 -0.070 0.000 1.062 134 N CA 1.443 54.455 53.050 -0.064 0.000 0.704 134 N CB -1.406 37.054 38.487 -0.045 0.000 0.968 134 N HN 0.686 nan 8.380 nan 0.000 0.547 135 K N -0.597 119.749 120.400 -0.089 0.000 2.477 135 K HA 0.832 5.122 4.320 -0.050 0.000 0.255 135 K C -1.227 175.295 176.600 -0.131 0.000 0.952 135 K CA -0.440 55.792 56.287 -0.092 0.000 0.826 135 K CB 2.008 34.461 32.500 -0.078 0.000 1.331 135 K HN 0.165 nan 8.250 nan 0.000 0.437 136 A N 1.378 124.114 122.820 -0.140 0.000 2.381 136 A HA 0.598 4.888 4.320 -0.050 0.000 0.299 136 A C -1.063 176.436 177.584 -0.141 0.000 1.049 136 A CA -0.584 51.335 52.037 -0.196 0.000 0.715 136 A CB 1.492 20.315 19.000 -0.296 0.000 1.222 136 A HN 0.494 nan 8.150 nan 0.000 0.428 137 T N 2.890 117.380 114.554 -0.106 0.000 2.807 137 T HA 0.561 4.881 4.350 -0.050 0.000 0.279 137 T C -0.618 174.082 174.700 -0.000 0.000 0.993 137 T CA -0.242 61.836 62.100 -0.038 0.000 0.970 137 T CB 0.775 69.661 68.868 0.030 0.000 0.950 137 T HN 0.391 nan 8.240 nan 0.000 0.441 138 L N 3.293 124.495 121.223 -0.035 0.000 2.325 138 L HA 0.631 4.941 4.340 -0.050 0.000 0.279 138 L C -0.250 176.699 176.870 0.131 0.000 1.054 138 L CA -0.516 54.339 54.840 0.024 0.000 0.804 138 L CB 1.466 43.416 42.059 -0.181 0.000 1.200 138 L HN 0.379 nan 8.230 nan 0.000 0.436 139 V N 1.437 121.498 119.914 0.245 0.000 2.448 139 V HA 0.397 4.487 4.120 -0.050 0.000 0.295 139 V C -0.537 175.665 176.094 0.180 0.000 1.025 139 V CA -0.660 61.750 62.300 0.183 0.000 0.859 139 V CB 1.803 33.797 31.823 0.284 0.000 0.988 139 V HN 0.866 nan 8.190 nan 0.000 0.431 140 c N 6.766 125.436 118.600 0.117 0.000 2.322 140 c HA 0.731 5.271 4.570 -0.050 0.000 0.324 140 c C -0.283 173.720 174.090 -0.145 0.000 1.284 140 c CA -0.509 55.823 56.329 0.005 0.000 1.606 140 c CB -0.231 42.239 42.510 -0.068 0.000 2.251 140 c HN 0.863 nan 8.230 nan 0.000 0.502 141 L N 7.031 128.133 121.223 -0.201 0.000 2.322 141 L HA 0.623 4.933 4.340 -0.050 0.000 0.281 141 L C -0.543 176.250 176.870 -0.128 0.000 1.014 141 L CA -0.479 54.266 54.840 -0.157 0.000 0.815 141 L CB 1.352 43.297 42.059 -0.189 0.000 1.247 141 L HN 0.450 nan 8.230 nan 0.000 0.421 142 I N 2.744 123.285 120.570 -0.048 0.000 2.418 142 I HA 0.436 4.577 4.170 -0.050 0.000 0.287 142 I C 0.017 176.232 176.117 0.164 0.000 1.008 142 I CA -0.190 61.101 61.300 -0.015 0.000 1.104 142 I CB 1.488 39.479 38.000 -0.015 0.000 1.264 142 I HN 0.629 nan 8.210 nan 0.000 0.438 143 S N 3.628 119.430 115.700 0.170 0.000 2.588 143 S HA 0.617 5.057 4.470 -0.050 0.000 0.275 143 S C -0.622 174.099 174.600 0.202 0.000 1.130 143 S CA -0.634 57.674 58.200 0.179 0.000 0.855 143 S CB 2.486 65.722 63.200 0.061 0.000 1.116 143 S HN 0.577 nan 8.310 nan 0.000 0.472 144 D N 0.071 120.513 120.400 0.070 0.000 2.723 144 D HA -0.123 4.487 4.640 -0.050 0.000 0.236 144 D C -0.455 175.923 176.300 0.130 0.000 1.138 144 D CA 1.745 55.773 54.000 0.046 0.000 0.676 144 D CB -1.875 38.956 40.800 0.053 0.000 1.069 144 D HN 0.633 nan 8.370 nan 0.000 0.430 145 F N -1.659 118.318 119.950 0.045 0.000 2.603 145 F HA 0.761 5.265 4.527 -0.038 0.000 0.317 145 F C -0.834 175.100 175.800 0.224 0.000 1.066 145 F CA -1.467 56.565 58.000 0.052 0.000 0.941 145 F CB 1.562 40.415 39.000 -0.244 0.000 1.291 145 F HN -0.133 nan 8.300 nan 0.000 0.472 146 Y N 1.716 122.248 120.300 0.387 0.000 2.562 146 Y HA 0.686 5.232 4.550 -0.007 0.000 0.345 146 Y C -2.967 173.234 175.900 0.502 0.000 1.045 146 Y CA -2.639 55.687 58.100 0.377 0.000 1.028 146 Y CB 2.751 41.352 38.460 0.235 0.000 1.297 146 Y HN 0.441 nan 8.280 nan 0.000 0.463 147 P HA 0.179 nan 4.420 nan 0.000 0.273 147 P C 0.302 177.358 177.300 -0.405 0.000 1.250 147 P CA 0.664 63.110 63.100 -1.090 0.000 0.793 147 P CB 0.806 32.174 31.700 -0.553 0.000 1.011 148 G N 0.436 108.795 108.800 -0.734 0.000 2.418 148 G HA2 -0.134 3.797 3.960 -0.050 0.000 0.217 148 G HA3 -0.134 3.797 3.960 -0.050 0.000 0.217 148 G C 0.517 175.248 174.900 -0.282 0.000 1.158 148 G CA 0.714 45.167 45.100 -1.079 0.000 0.771 148 G HN 0.753 nan 8.290 nan 0.000 0.545 149 A N -0.327 122.387 122.820 -0.176 0.000 2.524 149 A HA 0.518 4.809 4.320 -0.050 0.000 0.250 149 A C -0.399 177.243 177.584 0.097 0.000 1.078 149 A CA 0.172 52.189 52.037 -0.033 0.000 0.761 149 A CB 0.669 19.631 19.000 -0.063 0.000 1.012 149 A HN 0.915 nan 8.150 nan 0.000 0.500 150 V N 2.299 122.245 119.914 0.054 0.000 2.971 150 V HA 0.809 4.899 4.120 -0.050 0.000 0.309 150 V C -0.315 175.740 176.094 -0.064 0.000 1.130 150 V CA 0.154 62.423 62.300 -0.051 0.000 0.964 150 V CB 2.535 34.164 31.823 -0.323 0.000 1.029 150 V HN 1.203 nan 8.190 nan 0.000 0.427 151 T N 4.222 118.720 114.554 -0.093 0.000 2.886 151 T HA 0.769 5.089 4.350 -0.050 0.000 0.292 151 T C -1.064 173.566 174.700 -0.116 0.000 1.012 151 T CA 0.083 62.137 62.100 -0.077 0.000 0.982 151 T CB 1.301 70.138 68.868 -0.052 0.000 1.018 151 T HN 1.590 nan 8.240 nan 0.000 0.451 152 V N 1.223 121.072 119.914 -0.108 0.000 3.001 152 V HA 1.091 5.181 4.120 -0.050 0.000 0.314 152 V C -0.513 175.502 176.094 -0.131 0.000 1.099 152 V CA -0.955 61.245 62.300 -0.166 0.000 0.989 152 V CB 1.255 32.935 31.823 -0.239 0.000 1.040 152 V HN 1.309 nan 8.190 nan 0.000 0.434 153 A N 1.276 123.979 122.820 -0.195 0.000 2.606 153 A HA 0.878 5.168 4.320 -0.050 0.000 0.293 153 A C -2.053 175.450 177.584 -0.134 0.000 1.082 153 A CA -0.643 51.344 52.037 -0.083 0.000 0.685 153 A CB 1.539 20.523 19.000 -0.027 0.000 1.284 153 A HN 1.010 nan 8.150 nan 0.000 0.408 154 W N 0.614 121.923 121.300 0.016 0.000 2.666 154 W HA 0.710 5.341 4.660 -0.048 0.000 0.334 154 W C 0.126 176.663 176.519 0.030 0.000 1.051 154 W CA -0.279 57.086 57.345 0.034 0.000 1.224 154 W CB 2.092 31.589 29.460 0.062 0.000 1.405 154 W HN 0.713 nan 8.180 nan 0.000 0.513 155 K N 1.939 122.513 120.400 0.291 0.000 2.482 155 K HA 0.770 5.060 4.320 -0.050 0.000 0.251 155 K C -1.141 175.488 176.600 0.048 0.000 0.936 155 K CA -0.697 55.668 56.287 0.130 0.000 0.791 155 K CB 1.489 34.018 32.500 0.048 0.000 1.213 155 K HN 0.529 nan 8.250 nan 0.000 0.428 156 A N 3.749 126.521 122.820 -0.080 0.000 2.260 156 A HA 0.348 4.638 4.320 -0.050 0.000 0.314 156 A C -0.497 176.859 177.584 -0.380 0.000 1.257 156 A CA -0.163 51.638 52.037 -0.394 0.000 0.871 156 A CB 0.280 18.967 19.000 -0.522 0.000 1.166 156 A HN 0.969 nan 8.150 nan 0.000 0.522 157 D N 1.818 122.012 120.400 -0.344 0.000 2.708 157 D HA -0.168 4.443 4.640 -0.050 0.000 0.236 157 D C 0.490 176.711 176.300 -0.131 0.000 1.146 157 D CA 1.729 55.605 54.000 -0.207 0.000 0.662 157 D CB -1.662 39.033 40.800 -0.176 0.000 1.059 157 D HN 0.953 nan 8.370 nan 0.000 0.428 158 S N -2.021 113.614 115.700 -0.109 0.000 3.521 158 S HA -0.259 4.181 4.470 -0.050 0.000 0.362 158 S C 0.319 174.886 174.600 -0.055 0.000 1.044 158 S CA 1.024 59.185 58.200 -0.064 0.000 1.091 158 S CB -1.080 62.090 63.200 -0.051 0.000 0.908 158 S HN 0.590 nan 8.310 nan 0.000 0.473 159 S N 2.429 118.087 115.700 -0.071 0.000 2.640 159 S HA 0.509 4.950 4.470 -0.050 0.000 0.320 159 S C -2.240 172.346 174.600 -0.024 0.000 1.097 159 S CA -1.700 56.470 58.200 -0.049 0.000 1.092 159 S CB 0.778 63.938 63.200 -0.067 0.000 0.988 159 S HN 0.227 nan 8.310 nan 0.000 0.470 160 P HA -0.014 nan 4.420 nan 0.000 0.261 160 P C -0.836 176.493 177.300 0.048 0.000 1.173 160 P CA 0.013 63.132 63.100 0.033 0.000 0.760 160 P CB 0.385 32.102 31.700 0.027 0.000 0.783 161 V N 5.227 125.192 119.914 0.086 0.000 2.409 161 V HA 0.212 4.302 4.120 -0.050 0.000 0.291 161 V C 1.424 177.577 176.094 0.098 0.000 1.020 161 V CA -0.323 62.029 62.300 0.086 0.000 0.848 161 V CB 1.311 33.200 31.823 0.109 0.000 0.990 161 V HN 0.591 nan 8.190 nan 0.000 0.430 162 K N 3.010 123.453 120.400 0.073 0.000 2.358 162 K HA 0.553 4.843 4.320 -0.050 0.000 0.197 162 K C 0.520 177.158 176.600 0.064 0.000 1.025 162 K CA 0.116 56.447 56.287 0.073 0.000 1.104 162 K CB 0.893 33.427 32.500 0.056 0.000 0.855 162 K HN 0.587 nan 8.250 nan 0.000 0.531 163 A N 1.111 123.963 122.820 0.053 0.000 2.306 163 A HA 0.582 4.872 4.320 -0.050 0.000 0.314 163 A C 0.883 178.481 177.584 0.023 0.000 1.164 163 A CA -0.051 52.008 52.037 0.036 0.000 0.822 163 A CB 0.395 19.413 19.000 0.030 0.000 1.130 163 A HN 0.512 nan 8.150 nan 0.000 0.496 164 G N 0.505 109.313 108.800 0.013 0.000 2.176 164 G HA2 -0.075 3.855 3.960 -0.050 0.000 0.252 164 G HA3 -0.075 3.855 3.960 -0.050 0.000 0.252 164 G C -0.102 174.791 174.900 -0.012 0.000 1.024 164 G CA 0.279 45.373 45.100 -0.011 0.000 0.755 164 G HN 1.420 nan 8.290 nan 0.000 0.507 165 V N 0.336 120.277 119.914 0.045 0.000 2.448 165 V HA 0.666 4.756 4.120 -0.050 0.000 0.295 165 V C -0.317 175.853 176.094 0.126 0.000 1.025 165 V CA -1.005 61.358 62.300 0.105 0.000 0.859 165 V CB 1.920 33.867 31.823 0.207 0.000 0.988 165 V HN 0.287 nan 8.190 nan 0.000 0.431 166 E N 2.105 122.404 120.200 0.164 0.000 2.222 166 E HA 0.642 4.962 4.350 -0.050 0.000 0.267 166 E C -0.831 175.906 176.600 0.228 0.000 0.884 166 E CA -0.441 56.054 56.400 0.159 0.000 0.764 166 E CB 2.486 32.261 29.700 0.126 0.000 1.169 166 E HN 0.628 nan 8.360 nan 0.000 0.413 167 T N 1.181 115.842 114.554 0.179 0.000 2.886 167 T HA 0.373 4.693 4.350 -0.050 0.000 0.292 167 T C -0.371 174.420 174.700 0.152 0.000 1.012 167 T CA -0.781 61.426 62.100 0.178 0.000 0.982 167 T CB 1.404 70.350 68.868 0.129 0.000 1.018 167 T HN 0.471 nan 8.240 nan 0.000 0.451 168 T N 0.472 115.124 114.554 0.162 0.000 2.869 168 T HA 0.488 4.809 4.350 -0.050 0.000 0.295 168 T C 0.767 175.527 174.700 0.100 0.000 0.987 168 T CA -0.907 61.275 62.100 0.136 0.000 1.109 168 T CB 0.449 69.410 68.868 0.154 0.000 0.932 168 T HN 0.684 nan 8.240 nan 0.000 0.518 169 T N 1.214 115.816 114.554 0.081 0.000 2.898 169 T HA 0.335 4.656 4.350 -0.050 0.000 0.301 169 T C -2.348 172.396 174.700 0.073 0.000 1.049 169 T CA -1.412 60.726 62.100 0.063 0.000 1.095 169 T CB -0.596 68.297 68.868 0.043 0.000 0.976 169 T HN 0.450 nan 8.240 nan 0.000 0.539 170 P HA 0.059 nan 4.420 nan 0.000 0.268 170 P C -0.605 176.759 177.300 0.106 0.000 1.171 170 P CA 0.320 63.461 63.100 0.069 0.000 0.761 170 P CB 0.271 31.935 31.700 -0.060 0.000 0.786 171 S N 1.620 117.428 115.700 0.179 0.000 2.570 171 S HA 0.405 4.845 4.470 -0.050 0.000 0.286 171 S C -0.500 174.211 174.600 0.185 0.000 1.099 171 S CA -0.972 57.346 58.200 0.196 0.000 0.913 171 S CB 1.500 64.755 63.200 0.091 0.000 1.085 171 S HN 0.200 nan 8.310 nan 0.000 0.480 172 K N 1.744 122.157 120.400 0.022 0.000 2.168 172 K HA 0.394 4.684 4.320 -0.050 0.000 0.258 172 K C -0.068 176.449 176.600 -0.139 0.000 1.010 172 K CA -0.283 55.867 56.287 -0.228 0.000 0.929 172 K CB 0.784 33.160 32.500 -0.206 0.000 0.998 172 K HN 0.685 nan 8.250 nan 0.000 0.479 173 Q N -0.582 119.111 119.800 -0.178 0.000 2.501 173 Q HA 0.144 4.454 4.340 -0.050 0.000 0.288 173 Q C 0.796 176.737 176.000 -0.098 0.000 1.051 173 Q CA -0.334 55.403 55.803 -0.111 0.000 0.788 173 Q CB 1.561 30.227 28.738 -0.120 0.000 1.469 173 Q HN 0.643 nan 8.270 nan 0.000 0.416 174 S N 1.184 116.847 115.700 -0.062 0.000 2.420 174 S HA -0.216 4.224 4.470 -0.050 0.000 0.237 174 S C 0.860 175.423 174.600 -0.061 0.000 1.023 174 S CA 1.976 60.145 58.200 -0.052 0.000 0.991 174 S CB -0.463 62.719 63.200 -0.031 0.000 0.792 174 S HN 0.762 nan 8.310 nan 0.000 0.488 175 N N 0.758 119.415 118.700 -0.071 0.000 2.268 175 N HA 0.123 4.833 4.740 -0.050 0.000 0.204 175 N C 0.117 175.565 175.510 -0.103 0.000 1.124 175 N CA 0.291 53.297 53.050 -0.072 0.000 0.838 175 N CB -0.975 37.479 38.487 -0.054 0.000 0.994 175 N HN 0.440 nan 8.380 nan 0.000 0.489 176 N N -0.408 118.209 118.700 -0.139 0.000 2.735 176 N HA -0.213 4.497 4.740 -0.050 0.000 0.248 176 N C -1.438 173.931 175.510 -0.234 0.000 1.083 176 N CA 0.863 53.796 53.050 -0.196 0.000 0.703 176 N CB -0.831 37.562 38.487 -0.156 0.000 1.005 176 N HN 0.547 nan 8.380 nan 0.000 0.550 177 K N -0.038 120.227 120.400 -0.226 0.000 2.395 177 K HA 0.414 4.704 4.320 -0.050 0.000 0.247 177 K C -0.954 175.472 176.600 -0.290 0.000 0.973 177 K CA -0.693 55.492 56.287 -0.169 0.000 0.828 177 K CB 1.159 33.620 32.500 -0.063 0.000 1.272 177 K HN 0.030 nan 8.250 nan 0.000 0.439 178 Y N 0.358 120.438 120.300 -0.366 0.000 2.342 178 Y HA 0.525 5.050 4.550 -0.042 0.000 0.334 178 Y C 0.130 175.379 175.900 -1.085 0.000 1.067 178 Y CA -0.494 57.232 58.100 -0.623 0.000 1.128 178 Y CB 1.895 39.956 38.460 -0.664 0.000 1.200 178 Y HN 0.593 nan 8.280 nan 0.000 0.464 179 A N 1.856 124.450 122.820 -0.376 0.000 2.469 179 A HA 0.997 5.287 4.320 -0.050 0.000 0.299 179 A C -1.267 176.357 177.584 0.065 0.000 1.098 179 A CA -0.307 51.669 52.037 -0.100 0.000 0.737 179 A CB 1.440 20.428 19.000 -0.020 0.000 1.312 179 A HN 0.938 nan 8.150 nan 0.000 0.414 180 A N 0.163 123.097 122.820 0.189 0.000 2.612 180 A HA 0.838 5.129 4.320 -0.050 0.000 0.293 180 A C -0.447 177.184 177.584 0.077 0.000 1.075 180 A CA 0.159 52.282 52.037 0.145 0.000 0.680 180 A CB 1.010 20.128 19.000 0.197 0.000 1.279 180 A HN 2.227 nan 8.150 nan 0.000 0.411 181 S N -0.001 115.725 115.700 0.043 0.000 2.513 181 S HA 0.815 5.255 4.470 -0.050 0.000 0.299 181 S C -0.409 174.138 174.600 -0.090 0.000 1.087 181 S CA -0.307 57.850 58.200 -0.071 0.000 1.012 181 S CB 1.647 64.773 63.200 -0.123 0.000 1.044 181 S HN 1.671 nan 8.310 nan 0.000 0.485 182 S N 1.586 117.195 115.700 -0.152 0.000 2.500 182 S HA 0.708 5.148 4.470 -0.050 0.000 0.301 182 S C -1.807 172.823 174.600 0.050 0.000 1.092 182 S CA -0.555 57.674 58.200 0.049 0.000 1.030 182 S CB 0.398 63.672 63.200 0.124 0.000 1.031 182 S HN 0.650 nan 8.310 nan 0.000 0.483 183 Y N 2.846 123.336 120.300 0.317 0.000 2.429 183 Y HA 0.697 5.217 4.550 -0.050 0.000 0.342 183 Y C -0.410 175.465 175.900 -0.041 0.000 1.004 183 Y CA -0.959 57.240 58.100 0.165 0.000 1.075 183 Y CB 1.783 40.288 38.460 0.075 0.000 1.214 183 Y HN 0.569 nan 8.280 nan 0.000 0.455 184 L N 3.532 124.607 121.223 -0.247 0.000 2.381 184 L HA 0.768 5.078 4.340 -0.050 0.000 0.274 184 L C -0.713 175.964 176.870 -0.323 0.000 0.988 184 L CA -0.406 54.084 54.840 -0.584 0.000 0.824 184 L CB 1.617 42.778 42.059 -1.496 0.000 1.263 184 L HN 0.615 nan 8.230 nan 0.000 0.410 185 S N 5.821 121.399 115.700 -0.204 0.000 2.536 185 S HA 0.947 5.387 4.470 -0.050 0.000 0.287 185 S C -0.868 173.655 174.600 -0.128 0.000 1.101 185 S CA -0.758 57.354 58.200 -0.148 0.000 0.950 185 S CB 1.462 64.608 63.200 -0.090 0.000 1.056 185 S HN 0.868 nan 8.310 nan 0.000 0.481 186 L N -0.825 120.328 121.223 -0.117 0.000 2.568 186 L HA 0.807 5.118 4.340 -0.050 0.000 0.257 186 L C -0.189 176.646 176.870 -0.059 0.000 1.024 186 L CA -1.186 53.607 54.840 -0.077 0.000 0.854 186 L CB 1.446 43.457 42.059 -0.080 0.000 1.460 186 L HN 0.733 nan 8.230 nan 0.000 0.409 187 T N -2.562 111.972 114.554 -0.034 0.000 2.898 187 T HA 0.287 4.607 4.350 -0.050 0.000 0.301 187 T C -1.618 173.079 174.700 -0.006 0.000 1.049 187 T CA -1.153 60.928 62.100 -0.031 0.000 1.095 187 T CB 0.562 69.419 68.868 -0.019 0.000 0.976 187 T HN 0.684 nan 8.240 nan 0.000 0.539 188 P HA -0.081 nan 4.420 nan 0.000 0.229 188 P C 1.088 178.442 177.300 0.089 0.000 1.150 188 P CA 0.734 63.854 63.100 0.034 0.000 0.765 188 P CB 0.190 31.857 31.700 -0.055 0.000 0.783 189 E N 1.169 121.393 120.200 0.041 0.000 2.058 189 E HA -0.229 4.092 4.350 -0.050 0.000 0.194 189 E C 2.063 178.683 176.600 0.034 0.000 0.997 189 E CA 1.712 58.129 56.400 0.030 0.000 0.801 189 E CB -0.622 29.086 29.700 0.014 0.000 0.746 189 E HN 0.095 nan 8.360 nan 0.000 0.450 190 Q N -0.970 118.862 119.800 0.053 0.000 2.079 190 Q HA -0.048 4.262 4.340 -0.050 0.000 0.200 190 Q C 1.696 177.766 176.000 0.116 0.000 0.974 190 Q CA 1.612 57.465 55.803 0.083 0.000 0.840 190 Q CB -0.645 28.151 28.738 0.096 0.000 0.898 190 Q HN 0.492 nan 8.270 nan 0.000 0.430 191 W N 1.584 122.810 121.300 -0.124 0.000 2.335 191 W HA -0.194 4.436 4.660 -0.051 0.000 0.311 191 W C 1.520 177.911 176.519 -0.214 0.000 1.213 191 W CA 1.598 58.834 57.345 -0.181 0.000 1.274 191 W CB 0.036 29.387 29.460 -0.182 0.000 1.148 191 W HN -0.026 nan 8.180 nan 0.000 0.498 192 K N 0.080 120.460 120.400 -0.034 0.000 2.057 192 K HA -0.192 4.098 4.320 -0.050 0.000 0.207 192 K C 2.299 178.466 176.600 -0.722 0.000 1.049 192 K CA 2.072 58.007 56.287 -0.587 0.000 0.931 192 K CB -0.569 31.882 32.500 -0.081 0.000 0.714 192 K HN 0.269 nan 8.250 nan 0.000 0.440 193 S N 0.306 115.836 115.700 -0.284 0.000 2.368 193 S HA -0.094 4.346 4.470 -0.050 0.000 0.224 193 S C 0.973 175.460 174.600 -0.188 0.000 1.029 193 S CA 0.482 58.554 58.200 -0.213 0.000 0.988 193 S CB -0.463 62.605 63.200 -0.221 0.000 0.838 193 S HN 0.202 nan 8.310 nan 0.000 0.462 194 H N 1.315 120.352 119.070 -0.055 0.000 2.615 194 H HA 0.352 4.879 4.556 -0.049 0.000 0.363 194 H C 1.304 176.572 175.328 -0.099 0.000 1.148 194 H CA -0.337 55.645 56.048 -0.111 0.000 1.401 194 H CB 0.615 30.211 29.762 -0.277 0.000 1.461 194 H HN 0.141 nan 8.280 nan 0.000 0.588 195 R N 0.855 121.377 120.500 0.037 0.000 2.081 195 R HA -0.069 4.241 4.340 -0.050 0.000 0.235 195 R C 0.538 176.809 176.300 -0.050 0.000 1.131 195 R CA 0.993 57.090 56.100 -0.004 0.000 0.960 195 R CB -0.083 30.198 30.300 -0.031 0.000 0.856 195 R HN 0.693 nan 8.270 nan 0.000 0.436 196 S N -2.080 113.518 115.700 -0.170 0.000 2.587 196 S HA 0.497 4.937 4.470 -0.050 0.000 0.269 196 S C -1.454 172.857 174.600 -0.482 0.000 1.154 196 S CA -1.042 57.047 58.200 -0.185 0.000 0.824 196 S CB 1.192 64.346 63.200 -0.076 0.000 1.118 196 S HN 0.091 nan 8.310 nan 0.000 0.462 197 Y N 0.400 120.713 120.300 0.021 0.000 2.409 197 Y HA 0.745 5.265 4.550 -0.050 0.000 0.343 197 Y C 0.289 176.293 175.900 0.174 0.000 0.973 197 Y CA -0.445 57.708 58.100 0.088 0.000 1.064 197 Y CB 2.668 41.188 38.460 0.100 0.000 1.207 197 Y HN 0.817 nan 8.280 nan 0.000 0.452 198 S N 1.532 117.415 115.700 0.306 0.000 2.536 198 S HA 0.443 4.883 4.470 -0.050 0.000 0.287 198 S C -1.357 173.336 174.600 0.155 0.000 1.101 198 S CA -0.724 57.606 58.200 0.216 0.000 0.950 198 S CB 1.527 64.758 63.200 0.053 0.000 1.056 198 S HN 0.782 nan 8.310 nan 0.000 0.481 199 c N 4.596 123.076 118.600 -0.201 0.000 2.329 199 c HA 0.771 5.311 4.570 -0.050 0.000 0.329 199 c C -0.525 173.290 174.090 -0.459 0.000 1.275 199 c CA -0.275 55.552 56.329 -0.837 0.000 1.726 199 c CB -0.481 41.232 42.510 -1.328 0.000 2.291 199 c HN 0.959 nan 8.230 nan 0.000 0.514 200 Q N 4.434 123.988 119.800 -0.411 0.000 2.397 200 Q HA 0.812 5.122 4.340 -0.050 0.000 0.275 200 Q C -1.831 174.009 176.000 -0.266 0.000 1.090 200 Q CA -0.843 54.800 55.803 -0.266 0.000 0.809 200 Q CB 1.936 30.573 28.738 -0.168 0.000 1.362 200 Q HN 0.507 nan 8.270 nan 0.000 0.431 201 V N 1.666 121.445 119.914 -0.225 0.000 2.448 201 V HA 0.452 4.543 4.120 -0.050 0.000 0.295 201 V C -0.539 175.455 176.094 -0.166 0.000 1.025 201 V CA -0.538 61.624 62.300 -0.229 0.000 0.859 201 V CB 1.915 33.566 31.823 -0.287 0.000 0.988 201 V HN 0.929 nan 8.190 nan 0.000 0.431 202 T N 3.950 118.418 114.554 -0.143 0.000 2.758 202 T HA 0.447 4.768 4.350 -0.050 0.000 0.285 202 T C -0.867 173.807 174.700 -0.044 0.000 0.981 202 T CA -0.161 61.887 62.100 -0.086 0.000 0.965 202 T CB 0.243 69.066 68.868 -0.074 0.000 0.927 202 T HN 0.751 nan 8.240 nan 0.000 0.448 203 H N 2.807 121.777 119.070 -0.166 0.000 2.727 203 H HA 0.318 4.841 4.556 -0.056 0.000 0.330 203 H C -0.036 175.231 175.328 -0.102 0.000 0.986 203 H CA -0.573 55.371 56.048 -0.173 0.000 1.251 203 H CB 0.497 30.120 29.762 -0.231 0.000 1.493 203 H HN 0.552 nan 8.280 nan 0.000 0.515 204 E N 3.939 123.978 120.200 -0.269 0.000 2.389 204 E HA -0.211 4.109 4.350 -0.050 0.000 0.243 204 E C 0.952 177.469 176.600 -0.138 0.000 1.154 204 E CA 1.280 57.522 56.400 -0.263 0.000 0.723 204 E CB -1.671 27.778 29.700 -0.419 0.000 1.261 204 E HN 1.211 nan 8.360 nan 0.000 0.390 205 G N -0.854 107.891 108.800 -0.092 0.000 2.217 205 G HA2 -0.340 3.591 3.960 -0.050 0.000 0.246 205 G HA3 -0.340 3.591 3.960 -0.050 0.000 0.246 205 G C 0.188 175.056 174.900 -0.053 0.000 0.990 205 G CA 0.782 45.844 45.100 -0.064 0.000 0.627 205 G HN 1.108 nan 8.290 nan 0.000 0.522 206 S N -0.499 115.169 115.700 -0.054 0.000 2.526 206 S HA 0.793 5.233 4.470 -0.050 0.000 0.293 206 S C -0.671 173.909 174.600 -0.034 0.000 1.092 206 S CA 0.013 58.190 58.200 -0.039 0.000 0.980 206 S CB 2.630 65.809 63.200 -0.034 0.000 1.048 206 S HN 0.594 nan 8.310 nan 0.000 0.483 207 T N 2.115 116.645 114.554 -0.040 0.000 2.824 207 T HA 0.607 4.928 4.350 -0.050 0.000 0.282 207 T C -0.786 173.879 174.700 -0.058 0.000 0.993 207 T CA -0.532 61.535 62.100 -0.056 0.000 0.967 207 T CB 1.318 70.147 68.868 -0.064 0.000 0.960 207 T HN 0.603 nan 8.240 nan 0.000 0.441 208 V N 3.224 123.092 119.914 -0.077 0.000 2.448 208 V HA 0.560 4.650 4.120 -0.050 0.000 0.295 208 V C -0.090 175.944 176.094 -0.100 0.000 1.025 208 V CA -0.771 61.485 62.300 -0.074 0.000 0.859 208 V CB 1.736 33.517 31.823 -0.070 0.000 0.988 208 V HN 0.883 nan 8.190 nan 0.000 0.431 209 E N 3.868 124.017 120.200 -0.085 0.000 2.248 209 E HA 0.581 4.901 4.350 -0.050 0.000 0.267 209 E C -1.266 175.286 176.600 -0.080 0.000 0.877 209 E CA -0.836 55.506 56.400 -0.097 0.000 0.759 209 E CB 1.989 31.637 29.700 -0.087 0.000 1.182 209 E HN 0.615 nan 8.360 nan 0.000 0.418 210 K N 1.938 122.282 120.400 -0.095 0.000 2.270 210 K HA 0.442 4.732 4.320 -0.050 0.000 0.255 210 K C -1.233 175.355 176.600 -0.021 0.000 0.936 210 K CA -0.747 55.506 56.287 -0.057 0.000 0.809 210 K CB 2.280 34.748 32.500 -0.054 0.000 1.131 210 K HN 0.381 nan 8.250 nan 0.000 0.427 211 T N 2.746 117.308 114.554 0.015 0.000 2.812 211 T HA 0.400 4.720 4.350 -0.050 0.000 0.282 211 T C -0.801 173.950 174.700 0.084 0.000 0.990 211 T CA -0.609 61.521 62.100 0.050 0.000 0.960 211 T CB 0.879 69.758 68.868 0.019 0.000 0.948 211 T HN 0.463 nan 8.240 nan 0.000 0.438 212 M N 3.233 122.920 119.600 0.145 0.000 2.321 212 M HA 0.745 5.195 4.480 -0.050 0.000 0.315 212 M C -1.428 174.961 176.300 0.148 0.000 1.052 212 M CA -0.798 54.603 55.300 0.168 0.000 0.936 212 M CB 1.175 33.924 32.600 0.249 0.000 1.639 212 M HN 0.699 nan 8.290 nan 0.000 0.433 213 A N 2.412 125.287 122.820 0.091 0.000 2.318 213 A HA 0.383 4.673 4.320 -0.050 0.000 0.317 213 A C 0.055 177.617 177.584 -0.037 0.000 1.159 213 A CA -0.587 51.464 52.037 0.023 0.000 0.799 213 A CB 0.357 19.347 19.000 -0.016 0.000 1.194 213 A HN 1.144 nan 8.150 nan 0.000 0.479 214 H N 2.719 121.587 119.070 -0.337 0.000 2.353 214 H HA 0.149 4.675 4.556 -0.050 0.000 0.300 214 H C 1.000 176.186 175.328 -0.237 0.000 1.090 214 H CA 1.624 57.272 56.048 -0.667 0.000 1.327 214 H CB 0.061 28.782 29.762 -1.736 0.000 1.383 214 H HN 0.762 nan 8.280 nan 0.000 0.508 215 A N 0.000 122.305 122.820 -0.858 0.000 2.254 215 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 215 A CA 0.000 51.618 52.037 -0.699 0.000 0.836 215 A CB 0.000 18.779 19.000 -0.369 0.000 0.831 215 A HN 0.000 nan 8.150 nan 0.000 0.486