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 1b35_1_B DATA FIRST_RESID 16 DATA SEQUENCE ENSHIENEDK RLTSEQKEIV HFVSEGVTPS TTALPDIVNL STNYLDKNTR DATA SEQUENCE EDRIHSIKDF LSRPIIIATN LWSVSDPVEK QLYTANFPEV LISNAMYQDK DATA SEQUENCE LKGFVGLRAT LVVKVQVNSQ PFQQGRLMLQ YIPYAQYMPN RVTLINETLQ DATA SEQUENCE GRSGCPRTDL ELSVGTEVEM RIPYVSPHLY YNLITGQGSF GSIYVVVYSQ DATA SEQUENCE LHDQVSGTGS IEYTVWAHLE DVDVQYPTGA NIFTGNEAYI KGTSRYDAAQ DATA SEQUENCE KAHAA 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.620 176.600 0.033 0.000 1.382 16 E CA 0.000 56.412 56.400 0.021 0.000 0.976 16 E CB 0.000 29.709 29.700 0.016 0.000 0.812 17 N N 0.931 119.657 118.700 0.044 0.000 2.726 17 N HA -0.175 4.565 4.740 0.000 0.000 0.307 17 N C -1.768 173.784 175.510 0.070 0.000 1.207 17 N CA 1.919 55.007 53.050 0.063 0.000 0.728 17 N CB -0.240 38.271 38.487 0.039 0.000 1.017 17 N HN 0.438 nan 8.380 nan 0.000 0.559 18 S N 1.435 117.211 115.700 0.128 0.000 2.365 18 S HA 0.232 4.702 4.470 0.000 0.000 0.319 18 S C -1.791 172.917 174.600 0.180 0.000 0.851 18 S CA -0.793 57.466 58.200 0.098 0.000 0.875 18 S CB -0.201 63.031 63.200 0.053 0.000 1.190 18 S HN 0.733 nan 8.310 nan 0.000 0.448 19 H N 2.216 121.286 119.070 0.000 0.000 3.005 19 H HA 0.415 4.971 4.556 0.000 0.000 0.311 19 H C -1.795 173.533 175.328 0.001 0.000 1.366 19 H CA -0.876 55.173 56.048 0.001 0.000 1.210 19 H CB 0.348 30.110 29.762 0.000 0.000 1.894 19 H HN 0.444 nan 8.280 nan 0.000 0.520 20 I N 1.743 122.288 120.570 -0.042 0.000 2.325 20 I HA 0.069 4.239 4.170 0.000 0.000 0.291 20 I C 0.222 176.312 176.117 -0.045 0.000 1.019 20 I CA -0.196 61.049 61.300 -0.091 0.000 1.302 20 I CB 1.072 39.063 38.000 -0.016 0.000 1.401 20 I HN 0.468 nan 8.210 nan 0.000 0.485 21 E N 6.119 126.247 120.200 -0.121 0.000 2.001 21 E HA 0.159 4.509 4.350 0.000 0.000 0.279 21 E C -0.329 176.272 176.600 0.001 0.000 1.045 21 E CA -0.284 56.105 56.400 -0.018 0.000 0.833 21 E CB 0.278 29.948 29.700 -0.050 0.000 1.077 21 E HN 0.578 nan 8.360 nan 0.000 0.397 22 N N 3.326 122.043 118.700 0.028 0.000 2.377 22 N HA 0.039 4.779 4.740 0.000 0.000 0.259 22 N C 0.074 175.598 175.510 0.023 0.000 1.332 22 N CA -0.303 52.758 53.050 0.018 0.000 0.877 22 N CB 0.442 38.938 38.487 0.016 0.000 1.299 22 N HN 0.240 nan 8.380 nan 0.000 0.501 23 E N 1.114 121.331 120.200 0.029 0.000 2.267 23 E HA -0.180 4.170 4.350 0.000 0.000 0.197 23 E C 0.811 177.421 176.600 0.017 0.000 0.998 23 E CA 0.999 57.414 56.400 0.024 0.000 0.830 23 E CB -0.085 29.631 29.700 0.027 0.000 0.751 23 E HN 0.718 nan 8.360 nan 0.000 0.491 24 D N 0.008 120.416 120.400 0.014 0.000 2.348 24 D HA -0.119 4.521 4.640 0.000 0.000 0.216 24 D C 1.104 177.411 176.300 0.012 0.000 0.970 24 D CA 0.513 54.519 54.000 0.011 0.000 0.889 24 D CB 0.069 40.874 40.800 0.008 0.000 0.912 24 D HN -0.046 nan 8.370 nan 0.000 0.524 25 K N 0.247 120.655 120.400 0.013 0.000 2.399 25 K HA 0.179 4.499 4.320 0.000 0.000 0.204 25 K C 0.240 176.850 176.600 0.016 0.000 1.023 25 K CA -0.326 55.969 56.287 0.014 0.000 1.127 25 K CB 0.373 32.881 32.500 0.012 0.000 0.856 25 K HN -0.021 nan 8.250 nan 0.000 0.514 26 R N 1.022 121.533 120.500 0.017 0.000 2.340 26 R HA 0.229 4.569 4.340 0.000 0.000 0.300 26 R C -0.829 175.483 176.300 0.021 0.000 1.069 26 R CA -0.174 55.936 56.100 0.018 0.000 0.984 26 R CB 0.348 30.658 30.300 0.016 0.000 1.003 26 R HN 0.067 nan 8.270 nan 0.000 0.459 27 L N 4.113 125.351 121.223 0.025 0.000 2.282 27 L HA 0.353 4.694 4.340 0.000 0.000 0.288 27 L C -0.372 176.519 176.870 0.035 0.000 1.033 27 L CA -0.417 54.444 54.840 0.034 0.000 0.807 27 L CB 2.034 44.116 42.059 0.039 0.000 1.209 27 L HN 0.726 nan 8.230 nan 0.000 0.423 28 T N 1.270 115.847 114.554 0.038 0.000 2.829 28 T HA 0.452 4.802 4.350 0.000 0.000 0.280 28 T C -0.396 174.334 174.700 0.049 0.000 0.999 28 T CA -0.534 61.584 62.100 0.030 0.000 0.983 28 T CB 1.784 70.657 68.868 0.009 0.000 0.968 28 T HN 0.459 nan 8.240 nan 0.000 0.446 29 S N 2.656 118.376 115.700 0.034 0.000 2.482 29 S HA 0.579 5.050 4.470 0.000 0.000 0.303 29 S C -0.684 173.871 174.600 -0.075 0.000 1.091 29 S CA -0.982 57.225 58.200 0.011 0.000 1.057 29 S CB 1.450 64.688 63.200 0.065 0.000 1.031 29 S HN 0.691 nan 8.310 nan 0.000 0.485 30 E N 1.452 121.560 120.200 -0.153 0.000 2.290 30 E HA 0.275 4.625 4.350 0.000 0.000 0.274 30 E C -1.342 175.153 176.600 -0.175 0.000 0.889 30 E CA -0.849 55.489 56.400 -0.105 0.000 0.760 30 E CB 1.563 31.259 29.700 -0.007 0.000 1.206 30 E HN 0.267 nan 8.360 nan 0.000 0.419 31 Q N 2.468 122.185 119.800 -0.139 0.000 2.347 31 Q HA 0.282 4.622 4.340 0.000 0.000 0.262 31 Q C -0.968 175.031 176.000 -0.003 0.000 0.980 31 Q CA -0.375 55.368 55.803 -0.100 0.000 0.867 31 Q CB 1.254 29.953 28.738 -0.064 0.000 1.242 31 Q HN 0.302 nan 8.270 nan 0.000 0.453 32 K N 3.992 124.419 120.400 0.044 0.000 2.473 32 K HA 0.207 4.527 4.320 0.000 0.000 0.246 32 K C 0.168 176.781 176.600 0.021 0.000 1.011 32 K CA -0.384 55.942 56.287 0.065 0.000 0.984 32 K CB 1.263 33.865 32.500 0.171 0.000 1.250 32 K HN 0.533 nan 8.250 nan 0.000 0.454 33 E N 0.128 120.326 120.200 -0.003 0.000 3.211 33 E HA -0.301 4.049 4.350 0.000 0.000 0.393 33 E C 1.063 177.634 176.600 -0.049 0.000 1.515 33 E CA 2.136 58.519 56.400 -0.028 0.000 1.385 33 E CB -0.911 28.769 29.700 -0.033 0.000 1.616 33 E HN 0.728 nan 8.360 nan 0.000 0.489 34 I N -0.554 119.970 120.570 -0.076 0.000 3.749 34 I HA 0.233 4.403 4.170 0.000 0.000 0.314 34 I C 0.458 176.516 176.117 -0.099 0.000 1.278 34 I CA -0.126 61.114 61.300 -0.100 0.000 1.158 34 I CB 0.179 38.093 38.000 -0.143 0.000 1.018 34 I HN -0.034 nan 8.210 nan 0.000 0.435 35 V N 2.057 121.913 119.914 -0.098 0.000 2.487 35 V HA 0.372 4.492 4.120 0.000 0.000 0.298 35 V C -0.629 175.352 176.094 -0.189 0.000 1.028 35 V CA -0.505 61.677 62.300 -0.196 0.000 0.860 35 V CB 1.511 33.163 31.823 -0.284 0.000 0.991 35 V HN 0.285 nan 8.190 nan 0.000 0.427 36 H N 4.955 123.843 119.070 -0.303 0.000 2.551 36 H HA 0.531 5.088 4.556 0.000 0.000 0.321 36 H C -1.622 173.547 175.328 -0.265 0.000 1.028 36 H CA -0.660 55.280 56.048 -0.180 0.000 1.215 36 H CB 1.077 30.780 29.762 -0.098 0.000 1.414 36 H HN 0.462 nan 8.280 nan 0.000 0.480 37 F N 3.621 123.561 119.950 -0.016 0.000 2.422 37 F HA 0.403 4.930 4.527 0.000 0.000 0.333 37 F C -0.034 175.821 175.800 0.092 0.000 1.095 37 F CA -0.758 57.274 58.000 0.053 0.000 1.038 37 F CB 1.822 40.810 39.000 -0.020 0.000 1.156 37 F HN 0.166 nan 8.300 nan 0.000 0.483 38 V N 2.233 122.334 119.914 0.311 0.000 2.488 38 V HA 0.413 4.533 4.120 0.000 0.000 0.293 38 V C -0.686 175.497 176.094 0.148 0.000 1.027 38 V CA -0.614 61.813 62.300 0.212 0.000 0.862 38 V CB 1.355 33.291 31.823 0.187 0.000 1.008 38 V HN 0.796 nan 8.190 nan 0.000 0.428 39 S N 3.032 118.796 115.700 0.106 0.000 2.607 39 S HA 0.687 5.157 4.470 0.000 0.000 0.303 39 S C -0.645 173.983 174.600 0.046 0.000 1.086 39 S CA -0.708 57.533 58.200 0.068 0.000 0.995 39 S CB 2.334 65.559 63.200 0.041 0.000 1.084 39 S HN 0.850 nan 8.310 nan 0.000 0.507 40 E N 0.647 120.868 120.200 0.035 0.000 2.216 40 E HA 0.568 4.918 4.350 0.000 0.000 0.260 40 E C -0.205 176.406 176.600 0.018 0.000 0.880 40 E CA -0.423 55.993 56.400 0.026 0.000 0.765 40 E CB 0.841 30.556 29.700 0.026 0.000 1.174 40 E HN 0.943 nan 8.360 nan 0.000 0.417 41 G N 1.337 110.145 108.800 0.014 0.000 2.353 41 G HA2 -0.119 3.841 3.960 0.000 0.000 0.615 41 G HA3 -0.119 3.841 3.960 0.000 0.000 0.615 41 G C -0.898 174.005 174.900 0.005 0.000 1.280 41 G CA -0.565 44.541 45.100 0.009 0.000 1.000 41 G HN 0.469 nan 8.290 nan 0.000 0.516 42 V N 0.808 120.724 119.914 0.003 0.000 2.740 42 V HA 0.506 4.626 4.120 0.000 0.000 0.303 42 V C 1.202 177.291 176.094 -0.008 0.000 1.054 42 V CA 1.098 63.397 62.300 -0.001 0.000 1.106 42 V CB 1.175 32.998 31.823 0.001 0.000 0.957 42 V HN 1.610 nan 8.190 nan 0.000 0.486 43 T N 2.396 116.942 114.554 -0.014 0.000 3.133 43 T HA 0.520 4.871 4.350 0.000 0.000 0.368 43 T C -2.226 172.458 174.700 -0.027 0.000 1.190 43 T CA -1.312 60.773 62.100 -0.025 0.000 1.282 43 T CB 0.659 69.506 68.868 -0.035 0.000 1.042 43 T HN 0.519 nan 8.240 nan 0.000 0.536 44 P HA 0.500 nan 4.420 nan 0.000 0.271 44 P C -0.447 176.835 177.300 -0.030 0.000 1.216 44 P CA -0.209 62.877 63.100 -0.023 0.000 0.771 44 P CB 0.804 32.493 31.700 -0.018 0.000 0.864 45 S N 0.513 116.196 115.700 -0.028 0.000 2.569 45 S HA 0.832 5.302 4.470 0.000 0.000 0.280 45 S C -0.695 173.891 174.600 -0.024 0.000 1.111 45 S CA -0.601 57.580 58.200 -0.032 0.000 0.887 45 S CB 2.226 65.403 63.200 -0.037 0.000 1.095 45 S HN 0.497 nan 8.310 nan 0.000 0.476 46 T N 0.268 114.808 114.554 -0.024 0.000 2.762 46 T HA 0.722 5.072 4.350 0.000 0.000 0.301 46 T C -1.576 173.114 174.700 -0.018 0.000 1.299 46 T CA -0.344 61.744 62.100 -0.019 0.000 1.005 46 T CB 1.745 70.603 68.868 -0.016 0.000 1.377 46 T HN 0.819 nan 8.240 nan 0.000 0.504 47 T N 1.847 116.392 114.554 -0.014 0.000 2.848 47 T HA 0.597 4.947 4.350 0.000 0.000 0.285 47 T C 1.214 175.909 174.700 -0.009 0.000 0.995 47 T CA 0.014 62.106 62.100 -0.012 0.000 0.970 47 T CB 1.466 70.328 68.868 -0.010 0.000 0.976 47 T HN 0.766 nan 8.240 nan 0.000 0.441 48 A N 3.309 126.124 122.820 -0.008 0.000 2.139 48 A HA 0.147 4.467 4.320 0.000 0.000 0.221 48 A C 0.642 178.224 177.584 -0.004 0.000 1.159 48 A CA 1.293 53.327 52.037 -0.006 0.000 0.662 48 A CB -0.469 18.529 19.000 -0.005 0.000 0.796 48 A HN 0.700 nan 8.150 nan 0.000 0.463 49 L N -3.597 117.624 121.223 -0.003 0.000 2.322 49 L HA 0.339 4.679 4.340 0.000 0.000 0.252 49 L C -1.877 174.991 176.870 -0.003 0.000 1.055 49 L CA -2.039 52.800 54.840 -0.002 0.000 0.849 49 L CB 1.533 43.592 42.059 0.000 0.000 1.446 49 L HN -0.168 nan 8.230 nan 0.000 0.416 50 P HA -0.109 nan 4.420 nan 0.000 0.216 50 P C -1.046 176.251 177.300 -0.004 0.000 1.150 50 P CA 1.307 64.404 63.100 -0.003 0.000 0.837 50 P CB 0.028 31.726 31.700 -0.003 0.000 0.786 51 D N -2.668 117.731 120.400 -0.002 0.000 2.622 51 D HA 0.247 4.888 4.640 0.000 0.000 0.255 51 D C -1.158 175.142 176.300 0.000 0.000 1.246 51 D CA -0.712 53.286 54.000 -0.002 0.000 0.795 51 D CB 0.376 41.175 40.800 -0.002 0.000 1.369 51 D HN -0.135 nan 8.370 nan 0.000 0.425 52 I N 0.705 121.275 120.570 0.001 0.000 2.382 52 I HA 0.477 4.647 4.170 0.000 0.000 0.286 52 I C -0.682 175.439 176.117 0.006 0.000 1.002 52 I CA -1.039 60.263 61.300 0.003 0.000 1.135 52 I CB 1.781 39.782 38.000 0.002 0.000 1.288 52 I HN 0.172 nan 8.210 nan 0.000 0.448 53 V N 5.354 125.274 119.914 0.009 0.000 2.735 53 V HA 0.391 4.511 4.120 0.000 0.000 0.310 53 V C -0.222 175.883 176.094 0.019 0.000 1.061 53 V CA -0.817 61.490 62.300 0.012 0.000 0.913 53 V CB 2.240 34.069 31.823 0.010 0.000 1.005 53 V HN 0.668 nan 8.190 nan 0.000 0.428 54 N N 2.131 120.844 118.700 0.022 0.000 2.495 54 N HA 0.565 5.305 4.740 0.000 0.000 0.280 54 N C -0.656 174.880 175.510 0.043 0.000 1.168 54 N CA -0.381 52.688 53.050 0.031 0.000 0.978 54 N CB 0.990 39.493 38.487 0.027 0.000 1.191 54 N HN 0.608 nan 8.380 nan 0.000 0.497 55 L N 0.420 121.681 121.223 0.063 0.000 2.439 55 L HA 0.266 4.606 4.340 0.000 0.000 0.261 55 L C 0.891 177.818 176.870 0.094 0.000 1.153 55 L CA -0.512 54.388 54.840 0.099 0.000 0.808 55 L CB 0.925 43.090 42.059 0.176 0.000 1.126 55 L HN 0.523 nan 8.230 nan 0.000 0.460 56 S N 0.144 115.909 115.700 0.107 0.000 2.568 56 S HA -0.048 4.422 4.470 0.000 0.000 0.282 56 S C 1.186 175.847 174.600 0.101 0.000 1.338 56 S CA -0.223 58.032 58.200 0.090 0.000 1.045 56 S CB 0.992 64.242 63.200 0.082 0.000 0.873 56 S HN 0.702 nan 8.310 nan 0.000 0.516 57 T N 3.976 118.569 114.554 0.065 0.000 2.867 57 T HA -0.055 4.295 4.350 0.000 0.000 0.268 57 T C 1.662 176.396 174.700 0.057 0.000 1.057 57 T CA 1.184 63.313 62.100 0.049 0.000 1.136 57 T CB -0.386 68.502 68.868 0.033 0.000 0.874 57 T HN 0.612 nan 8.240 nan 0.000 0.466 58 N N 0.170 118.915 118.700 0.075 0.000 2.331 58 N HA -0.054 4.686 4.740 0.000 0.000 0.180 58 N C 1.398 176.992 175.510 0.139 0.000 1.019 58 N CA 0.739 53.838 53.050 0.083 0.000 0.881 58 N CB -0.229 38.300 38.487 0.070 0.000 0.972 58 N HN 0.450 nan 8.380 nan 0.000 0.435 59 Y N 1.606 121.910 120.300 0.007 0.000 2.269 59 Y HA 0.147 4.697 4.550 0.000 0.000 0.294 59 Y C 2.101 178.006 175.900 0.008 0.000 1.120 59 Y CA 0.633 58.737 58.100 0.007 0.000 1.159 59 Y CB -0.489 37.975 38.460 0.006 0.000 1.024 59 Y HN -0.115 nan 8.280 nan 0.000 0.532 60 L N 0.029 121.221 121.223 -0.051 0.000 2.127 60 L HA -0.228 4.112 4.340 0.000 0.000 0.211 60 L C 1.664 178.471 176.870 -0.105 0.000 1.089 60 L CA 1.536 56.291 54.840 -0.141 0.000 0.757 60 L CB -0.543 41.488 42.059 -0.046 0.000 0.899 60 L HN 0.145 nan 8.230 nan 0.000 0.434 61 D N -0.051 120.325 120.400 -0.040 0.000 2.378 61 D HA -0.103 4.537 4.640 0.000 0.000 0.222 61 D C 1.690 177.969 176.300 -0.035 0.000 0.980 61 D CA 0.715 54.702 54.000 -0.023 0.000 0.907 61 D CB 0.022 40.825 40.800 0.005 0.000 0.899 61 D HN 0.176 nan 8.370 nan 0.000 0.527 62 K N 0.917 121.276 120.400 -0.068 0.000 2.505 62 K HA 0.044 4.364 4.320 0.000 0.000 0.192 62 K C 1.155 177.699 176.600 -0.092 0.000 1.025 62 K CA 0.139 56.391 56.287 -0.059 0.000 1.086 62 K CB 0.147 32.633 32.500 -0.022 0.000 0.840 62 K HN 0.533 nan 8.250 nan 0.000 0.514 63 N N -2.309 116.326 118.700 -0.108 0.000 2.919 63 N HA -0.013 4.727 4.740 0.000 0.000 0.263 63 N C 0.772 176.249 175.510 -0.055 0.000 0.913 63 N CA -0.037 52.960 53.050 -0.090 0.000 1.085 63 N CB 0.552 38.960 38.487 -0.132 0.000 1.553 63 N HN -0.208 nan 8.380 nan 0.000 0.932 64 T N -0.344 114.178 114.554 -0.053 0.000 2.986 64 T HA 0.230 4.580 4.350 0.000 0.000 0.264 64 T C 0.487 175.182 174.700 -0.008 0.000 0.964 64 T CA -0.425 61.661 62.100 -0.024 0.000 0.895 64 T CB 1.049 69.906 68.868 -0.018 0.000 1.163 64 T HN 0.126 nan 8.240 nan 0.000 0.517 65 R N 2.556 123.045 120.500 -0.017 0.000 2.489 65 R HA 0.244 4.584 4.340 0.000 0.000 0.287 65 R C 0.095 176.401 176.300 0.010 0.000 1.053 65 R CA 0.199 56.299 56.100 -0.000 0.000 1.036 65 R CB 0.500 30.795 30.300 -0.008 0.000 0.966 65 R HN 0.355 nan 8.270 nan 0.000 0.432 66 E N 1.802 122.017 120.200 0.026 0.000 2.254 66 E HA 0.077 4.427 4.350 0.000 0.000 0.258 66 E C -0.493 176.117 176.600 0.016 0.000 1.033 66 E CA -0.800 55.617 56.400 0.030 0.000 0.893 66 E CB 1.093 30.830 29.700 0.062 0.000 1.204 66 E HN 0.554 nan 8.360 nan 0.000 0.425 67 D N 0.914 121.320 120.400 0.009 0.000 2.325 67 D HA 0.100 4.740 4.640 0.000 0.000 0.234 67 D C -0.178 176.110 176.300 -0.019 0.000 1.122 67 D CA 0.350 54.349 54.000 -0.003 0.000 0.850 67 D CB -0.149 40.649 40.800 -0.003 0.000 0.921 67 D HN 0.324 nan 8.370 nan 0.000 0.513 68 R N -0.744 119.738 120.500 -0.031 0.000 2.756 68 R HA 0.561 4.901 4.340 0.000 0.000 0.273 68 R C -1.094 175.147 176.300 -0.099 0.000 1.030 68 R CA -0.933 55.118 56.100 -0.081 0.000 0.887 68 R CB 0.784 31.001 30.300 -0.138 0.000 1.274 68 R HN -0.039 nan 8.270 nan 0.000 0.461 69 I N -2.603 117.871 120.570 -0.161 0.000 3.108 69 I HA 0.605 4.775 4.170 0.000 0.000 0.312 69 I C -0.926 175.009 176.117 -0.303 0.000 1.095 69 I CA -1.258 59.977 61.300 -0.110 0.000 1.000 69 I CB 2.653 40.648 38.000 -0.009 0.000 1.229 69 I HN 0.538 nan 8.210 nan 0.000 0.454 70 H N 2.227 121.361 119.070 0.107 0.000 2.800 70 H HA 0.419 4.975 4.556 0.000 0.000 0.322 70 H C -0.690 174.783 175.328 0.242 0.000 0.979 70 H CA -0.516 55.634 56.048 0.170 0.000 1.277 70 H CB 1.945 31.823 29.762 0.193 0.000 1.484 70 H HN 0.857 nan 8.280 nan 0.000 0.512 71 S N 2.035 117.893 115.700 0.264 0.000 2.745 71 S HA 0.378 4.848 4.470 0.000 0.000 0.292 71 S C 1.529 176.257 174.600 0.213 0.000 1.127 71 S CA -0.844 57.468 58.200 0.187 0.000 1.007 71 S CB 1.041 64.302 63.200 0.102 0.000 1.165 71 S HN 0.503 nan 8.310 nan 0.000 0.544 72 I N 1.197 121.816 120.570 0.082 0.000 2.208 72 I HA -0.200 3.970 4.170 0.000 0.000 0.245 72 I C 2.476 178.621 176.117 0.047 0.000 1.097 72 I CA 1.451 62.761 61.300 0.017 0.000 1.363 72 I CB -0.415 37.579 38.000 -0.010 0.000 1.051 72 I HN 0.698 nan 8.210 nan 0.000 0.413 73 K N 0.445 120.867 120.400 0.037 0.000 2.097 73 K HA -0.180 4.140 4.320 0.000 0.000 0.206 73 K C 1.652 178.292 176.600 0.065 0.000 1.049 73 K CA 1.411 57.710 56.287 0.020 0.000 0.933 73 K CB -0.206 32.305 32.500 0.019 0.000 0.717 73 K HN 0.350 nan 8.250 nan 0.000 0.442 74 D N 0.487 120.967 120.400 0.133 0.000 2.117 74 D HA -0.127 4.513 4.640 0.000 0.000 0.198 74 D C 1.837 178.233 176.300 0.161 0.000 0.982 74 D CA 1.102 55.187 54.000 0.141 0.000 0.828 74 D CB -0.229 40.676 40.800 0.175 0.000 0.967 74 D HN 0.062 nan 8.370 nan 0.000 0.464 75 F N 0.724 120.690 119.950 0.027 0.000 2.126 75 F HA -0.144 4.383 4.527 0.000 0.000 0.299 75 F C 2.173 177.911 175.800 -0.104 0.000 1.096 75 F CA 0.570 58.578 58.000 0.014 0.000 1.255 75 F CB -0.368 38.640 39.000 0.012 0.000 0.997 75 F HN -0.047 nan 8.300 nan 0.000 0.479 76 L N -0.966 120.218 121.223 -0.064 0.000 2.549 76 L HA -0.078 4.262 4.340 0.000 0.000 0.229 76 L C 1.966 178.735 176.870 -0.169 0.000 1.158 76 L CA 1.237 55.803 54.840 -0.457 0.000 0.842 76 L CB -1.367 40.496 42.059 -0.326 0.000 0.952 76 L HN -0.013 nan 8.230 nan 0.000 0.452 77 S N -1.500 114.208 115.700 0.015 0.000 2.540 77 S HA 0.198 4.668 4.470 0.000 0.000 0.218 77 S C 0.758 175.415 174.600 0.094 0.000 0.977 77 S CA -0.318 57.942 58.200 0.100 0.000 0.918 77 S CB 0.148 63.383 63.200 0.058 0.000 0.806 77 S HN 0.330 nan 8.310 nan 0.000 0.496 78 R N 2.386 122.970 120.500 0.139 0.000 2.389 78 R HA 0.274 4.614 4.340 0.000 0.000 0.295 78 R C -2.907 173.546 176.300 0.254 0.000 1.075 78 R CA -1.691 54.482 56.100 0.122 0.000 1.005 78 R CB -0.072 30.287 30.300 0.099 0.000 0.987 78 R HN 0.034 nan 8.270 nan 0.000 0.452 79 P HA 0.013 nan 4.420 nan 0.000 0.268 79 P C -0.589 176.972 177.300 0.434 0.000 1.204 79 P CA 0.221 63.503 63.100 0.303 0.000 0.768 79 P CB 0.481 32.219 31.700 0.064 0.000 0.842 80 I N -0.379 120.432 120.570 0.401 0.000 2.689 80 I HA 0.536 4.706 4.170 0.000 0.000 0.299 80 I C -0.562 175.560 176.117 0.009 0.000 1.059 80 I CA -1.420 59.976 61.300 0.160 0.000 1.055 80 I CB 2.004 39.930 38.000 -0.124 0.000 1.243 80 I HN 0.085 nan 8.210 nan 0.000 0.425 81 I N 5.087 125.486 120.570 -0.284 0.000 2.396 81 I HA 0.189 4.359 4.170 0.000 0.000 0.289 81 I C 0.867 176.809 176.117 -0.292 0.000 1.056 81 I CA 0.085 61.065 61.300 -0.533 0.000 1.365 81 I CB 1.172 38.788 38.000 -0.640 0.000 1.407 81 I HN 0.664 nan 8.210 nan 0.000 0.509 82 I N 5.531 125.963 120.570 -0.231 0.000 2.867 82 I HA 0.219 4.389 4.170 0.000 0.000 0.265 82 I C 0.865 176.882 176.117 -0.167 0.000 1.162 82 I CA 0.363 61.586 61.300 -0.127 0.000 1.471 82 I CB 0.193 38.198 38.000 0.007 0.000 1.123 82 I HN 0.709 nan 8.210 nan 0.000 0.440 83 A N -0.215 122.431 122.820 -0.290 0.000 2.586 83 A HA 0.578 4.898 4.320 0.000 0.000 0.298 83 A C -0.762 176.556 177.584 -0.442 0.000 1.013 83 A CA -0.418 51.384 52.037 -0.392 0.000 0.707 83 A CB 0.815 19.432 19.000 -0.639 0.000 1.276 83 A HN -0.075 nan 8.150 nan 0.000 0.414 84 T N 3.010 117.311 114.554 -0.422 0.000 2.890 84 T HA 0.665 5.015 4.350 0.000 0.000 0.295 84 T C -0.630 173.779 174.700 -0.485 0.000 0.993 84 T CA -0.550 61.293 62.100 -0.428 0.000 0.979 84 T CB 0.749 69.432 68.868 -0.308 0.000 0.967 84 T HN 0.654 nan 8.240 nan 0.000 0.441 85 N N 1.753 119.996 118.700 -0.763 0.000 2.831 85 N HA 0.560 5.300 4.740 0.000 0.000 0.276 85 N C -1.491 173.663 175.510 -0.592 0.000 1.416 85 N CA -0.796 51.868 53.050 -0.643 0.000 0.799 85 N CB 1.101 39.231 38.487 -0.595 0.000 1.554 85 N HN 0.222 nan 8.380 nan 0.000 0.541 86 L N 0.588 121.674 121.223 -0.229 0.000 2.325 86 L HA 0.400 4.740 4.340 0.000 0.000 0.279 86 L C -0.429 176.595 176.870 0.256 0.000 1.054 86 L CA -0.577 54.261 54.840 -0.002 0.000 0.804 86 L CB 0.395 42.468 42.059 0.023 0.000 1.200 86 L HN 0.585 nan 8.230 nan 0.000 0.436 87 W N 4.025 125.410 121.300 0.142 0.000 2.336 87 W HA 0.463 5.123 4.660 0.000 0.000 0.315 87 W C -0.161 176.414 176.519 0.093 0.000 1.016 87 W CA -1.151 56.309 57.345 0.192 0.000 1.318 87 W CB 1.427 31.034 29.460 0.244 0.000 1.247 87 W HN 0.548 nan 8.180 nan 0.000 0.414 88 S N 3.506 119.423 115.700 0.363 0.000 2.601 88 S HA 0.169 4.639 4.470 0.000 0.000 0.271 88 S C 0.595 175.216 174.600 0.034 0.000 1.305 88 S CA -0.375 57.905 58.200 0.132 0.000 1.022 88 S CB 1.707 64.981 63.200 0.124 0.000 0.940 88 S HN 0.572 nan 8.310 nan 0.000 0.525 89 V N 3.832 123.710 119.914 -0.060 0.000 3.380 89 V HA 0.026 4.146 4.120 0.000 0.000 0.268 89 V C 1.698 177.764 176.094 -0.047 0.000 1.168 89 V CA 1.922 64.154 62.300 -0.113 0.000 1.156 89 V CB -0.444 31.312 31.823 -0.112 0.000 0.785 89 V HN 0.958 nan 8.190 nan 0.000 0.487 90 S N -1.767 113.941 115.700 0.014 0.000 2.540 90 S HA 0.177 4.648 4.470 0.000 0.000 0.218 90 S C 0.251 174.888 174.600 0.062 0.000 0.977 90 S CA -0.490 57.727 58.200 0.028 0.000 0.918 90 S CB -0.171 63.047 63.200 0.030 0.000 0.806 90 S HN 0.509 nan 8.310 nan 0.000 0.496 91 D N 4.429 124.898 120.400 0.115 0.000 2.348 91 D HA 0.370 5.010 4.640 0.000 0.000 0.253 91 D C -2.454 173.924 176.300 0.131 0.000 1.161 91 D CA -1.361 52.731 54.000 0.154 0.000 0.876 91 D CB 1.098 42.062 40.800 0.273 0.000 1.160 91 D HN 0.226 nan 8.370 nan 0.000 0.459 92 P HA 0.059 nan 4.420 nan 0.000 0.274 92 P C -0.191 177.160 177.300 0.085 0.000 1.237 92 P CA -0.588 62.556 63.100 0.073 0.000 0.793 92 P CB 0.685 32.417 31.700 0.054 0.000 0.977 93 V N 2.407 122.370 119.914 0.082 0.000 2.763 93 V HA -0.066 4.054 4.120 0.000 0.000 0.306 93 V C 1.239 177.371 176.094 0.064 0.000 1.059 93 V CA 0.790 63.145 62.300 0.091 0.000 1.138 93 V CB -0.655 31.224 31.823 0.093 0.000 0.940 93 V HN 0.799 nan 8.190 nan 0.000 0.489 94 E N -0.184 120.049 120.200 0.054 0.000 4.129 94 E HA -0.224 4.127 4.350 0.000 0.000 0.354 94 E C 0.639 177.236 176.600 -0.005 0.000 0.673 94 E CA 1.082 57.492 56.400 0.017 0.000 1.347 94 E CB -0.649 29.063 29.700 0.020 0.000 1.722 94 E HN 0.784 nan 8.360 nan 0.000 0.410 95 K N 1.960 122.363 120.400 0.005 0.000 2.401 95 K HA 0.105 4.425 4.320 0.000 0.000 0.278 95 K C -0.012 176.573 176.600 -0.026 0.000 1.018 95 K CA 0.120 56.408 56.287 0.002 0.000 0.981 95 K CB 0.693 33.211 32.500 0.029 0.000 0.933 95 K HN 0.034 nan 8.250 nan 0.000 0.477 96 Q N 5.130 124.926 119.800 -0.008 0.000 2.406 96 Q HA 0.106 4.446 4.340 0.000 0.000 0.242 96 Q C 0.490 176.509 176.000 0.032 0.000 1.036 96 Q CA -0.239 55.566 55.803 0.004 0.000 0.904 96 Q CB 0.584 29.338 28.738 0.028 0.000 1.244 96 Q HN 0.789 nan 8.270 nan 0.000 0.478 97 L N 3.979 125.208 121.223 0.011 0.000 2.141 97 L HA 0.012 4.352 4.340 0.000 0.000 0.209 97 L C 0.247 177.267 176.870 0.250 0.000 1.094 97 L CA 0.826 55.721 54.840 0.092 0.000 0.763 97 L CB -0.057 42.002 42.059 -0.001 0.000 0.908 97 L HN 0.593 nan 8.230 nan 0.000 0.437 98 Y N -1.698 118.626 120.300 0.040 0.000 2.662 98 Y HA 0.436 4.986 4.550 0.000 0.000 0.334 98 Y C -0.873 175.038 175.900 0.018 0.000 1.185 98 Y CA -1.222 56.912 58.100 0.056 0.000 1.074 98 Y CB 1.698 40.239 38.460 0.136 0.000 1.330 98 Y HN -0.269 nan 8.280 nan 0.000 0.458 99 T N 2.795 116.826 114.554 -0.872 0.000 2.932 99 T HA 0.898 5.248 4.350 0.000 0.000 0.318 99 T C -2.003 172.140 174.700 -0.929 0.000 1.265 99 T CA 0.124 61.799 62.100 -0.709 0.000 1.036 99 T CB 1.010 69.644 68.868 -0.389 0.000 1.209 99 T HN 1.324 nan 8.240 nan 0.000 0.484 100 A N 3.255 125.723 122.820 -0.586 0.000 2.549 100 A HA 0.805 5.125 4.320 0.000 0.000 0.297 100 A C -1.333 176.045 177.584 -0.344 0.000 1.061 100 A CA -0.897 50.858 52.037 -0.469 0.000 0.690 100 A CB 1.468 20.248 19.000 -0.367 0.000 1.287 100 A HN 0.718 nan 8.150 nan 0.000 0.402 101 N N 0.578 119.029 118.700 -0.415 0.000 2.399 101 N HA 0.699 5.439 4.740 0.000 0.000 0.295 101 N C -1.607 173.647 175.510 -0.426 0.000 1.048 101 N CA 0.106 52.991 53.050 -0.275 0.000 0.886 101 N CB 1.133 39.459 38.487 -0.267 0.000 1.185 101 N HN 0.446 nan 8.380 nan 0.000 0.487 102 F N 1.438 121.354 119.950 -0.056 0.000 2.508 102 F HA 0.409 4.936 4.527 0.000 0.000 0.325 102 F C -1.347 174.532 175.800 0.132 0.000 1.090 102 F CA -1.922 56.064 58.000 -0.023 0.000 0.945 102 F CB 2.225 41.158 39.000 -0.111 0.000 1.156 102 F HN 0.338 nan 8.300 nan 0.000 0.463 103 P HA 0.029 nan 4.420 nan 0.000 0.253 103 P C 0.478 177.709 177.300 -0.115 0.000 1.260 103 P CA 0.530 63.670 63.100 0.066 0.000 0.800 103 P CB 0.357 32.054 31.700 -0.006 0.000 1.162 104 E N 0.878 120.905 120.200 -0.288 0.000 2.086 104 E HA -0.204 4.146 4.350 0.000 0.000 0.205 104 E C 1.992 178.411 176.600 -0.301 0.000 1.027 104 E CA 2.292 58.402 56.400 -0.483 0.000 0.830 104 E CB -1.432 27.844 29.700 -0.708 0.000 0.751 104 E HN 0.233 nan 8.360 nan 0.000 0.456 105 V N -1.286 118.384 119.914 -0.408 0.000 2.970 105 V HA -0.081 4.039 4.120 0.000 0.000 0.260 105 V C 1.848 177.804 176.094 -0.230 0.000 1.100 105 V CA 1.209 63.297 62.300 -0.354 0.000 1.122 105 V CB -0.553 30.947 31.823 -0.538 0.000 0.721 105 V HN 0.170 nan 8.190 nan 0.000 0.483 106 L N -0.541 120.595 121.223 -0.146 0.000 2.162 106 L HA 0.159 4.500 4.340 0.000 0.000 0.205 106 L C 2.496 179.424 176.870 0.095 0.000 1.086 106 L CA 1.256 56.093 54.840 -0.006 0.000 0.778 106 L CB -0.266 41.905 42.059 0.187 0.000 0.928 106 L HN 0.225 nan 8.230 nan 0.000 0.446 107 I N -0.231 120.419 120.570 0.134 0.000 2.761 107 I HA -0.173 3.997 4.170 0.000 0.000 0.261 107 I C 2.412 178.620 176.117 0.151 0.000 1.198 107 I CA 1.009 62.435 61.300 0.210 0.000 1.482 107 I CB -0.092 38.096 38.000 0.314 0.000 1.100 107 I HN 0.267 nan 8.210 nan 0.000 0.445 108 S N -0.139 115.608 115.700 0.078 0.000 2.562 108 S HA -0.041 4.429 4.470 0.000 0.000 0.221 108 S C 0.938 175.565 174.600 0.046 0.000 0.975 108 S CA -0.212 58.020 58.200 0.054 0.000 0.918 108 S CB -0.564 62.636 63.200 -0.000 0.000 0.772 108 S HN 0.436 nan 8.310 nan 0.000 0.531 109 N N 1.404 120.112 118.700 0.014 0.000 2.411 109 N HA 0.281 5.021 4.740 0.000 0.000 0.259 109 N C 1.260 176.813 175.510 0.072 0.000 1.103 109 N CA 0.538 53.576 53.050 -0.020 0.000 0.954 109 N CB 1.328 39.697 38.487 -0.196 0.000 1.085 109 N HN 0.225 nan 8.380 nan 0.000 0.485 110 A N 5.719 128.587 122.820 0.079 0.000 1.896 110 A HA -0.252 4.068 4.320 0.000 0.000 0.220 110 A C 2.164 179.844 177.584 0.160 0.000 1.206 110 A CA 1.776 53.880 52.037 0.112 0.000 0.647 110 A CB -0.609 18.443 19.000 0.086 0.000 0.828 110 A HN 0.878 nan 8.150 nan 0.000 0.455 111 M N -2.234 117.480 119.600 0.190 0.000 2.117 111 M HA -0.180 4.300 4.480 0.000 0.000 0.262 111 M C 2.061 178.609 176.300 0.414 0.000 1.065 111 M CA 1.926 57.405 55.300 0.299 0.000 1.114 111 M CB -0.268 32.529 32.600 0.328 0.000 1.361 111 M HN 0.487 nan 8.290 nan 0.000 0.408 112 Y N 0.665 121.059 120.300 0.158 0.000 2.163 112 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 112 Y C 2.661 178.639 175.900 0.129 0.000 1.136 112 Y CA 1.714 59.905 58.100 0.152 0.000 1.147 112 Y CB -1.242 37.300 38.460 0.136 0.000 0.987 112 Y HN 0.416 nan 8.280 nan 0.000 0.509 113 Q N 0.243 120.221 119.800 0.298 0.000 2.112 113 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 113 Q C 1.455 177.551 176.000 0.161 0.000 0.987 113 Q CA 2.073 58.001 55.803 0.208 0.000 0.858 113 Q CB -0.121 28.717 28.738 0.168 0.000 0.905 113 Q HN 0.378 nan 8.270 nan 0.000 0.420 114 D N -0.091 120.395 120.400 0.143 0.000 2.182 114 D HA -0.128 4.512 4.640 0.000 0.000 0.201 114 D C 1.518 177.859 176.300 0.068 0.000 0.986 114 D CA 1.098 55.155 54.000 0.094 0.000 0.847 114 D CB 0.063 40.911 40.800 0.080 0.000 0.942 114 D HN 0.058 nan 8.370 nan 0.000 0.467 115 K N -0.356 120.084 120.400 0.066 0.000 2.314 115 K HA 0.209 4.529 4.320 0.000 0.000 0.198 115 K C 1.743 178.425 176.600 0.136 0.000 1.045 115 K CA 0.105 56.408 56.287 0.026 0.000 0.988 115 K CB 0.090 32.546 32.500 -0.074 0.000 0.783 115 K HN 0.145 nan 8.250 nan 0.000 0.484 116 L N 0.288 121.603 121.223 0.154 0.000 2.558 116 L HA 0.074 4.414 4.340 0.000 0.000 0.225 116 L C 0.099 177.161 176.870 0.319 0.000 1.128 116 L CA 0.153 55.120 54.840 0.212 0.000 0.868 116 L CB 0.005 42.170 42.059 0.177 0.000 1.006 116 L HN -0.050 nan 8.230 nan 0.000 0.454 117 K N 0.424 120.960 120.400 0.227 0.000 2.350 117 K HA 0.292 4.612 4.320 0.000 0.000 0.279 117 K C 1.024 177.690 176.600 0.110 0.000 1.027 117 K CA 0.683 57.061 56.287 0.152 0.000 0.969 117 K CB 0.669 33.221 32.500 0.087 0.000 0.954 117 K HN 0.166 nan 8.250 nan 0.000 0.474 118 G N 2.113 110.927 108.800 0.024 0.000 2.175 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 118 G C -0.350 174.362 174.900 -0.313 0.000 0.982 118 G CA -0.440 44.560 45.100 -0.166 0.000 0.641 118 G HN 0.461 nan 8.290 nan 0.000 0.527 119 F N -1.332 118.626 119.950 0.013 0.000 2.575 119 F HA 0.684 5.211 4.527 0.000 0.000 0.330 119 F C 1.318 177.138 175.800 0.034 0.000 1.056 119 F CA -0.577 57.435 58.000 0.021 0.000 0.964 119 F CB 1.925 40.944 39.000 0.032 0.000 1.258 119 F HN -0.135 nan 8.300 nan 0.000 0.484 120 V N 0.207 120.274 119.914 0.256 0.000 2.581 120 V HA 0.310 4.430 4.120 0.000 0.000 0.240 120 V C 0.802 176.946 176.094 0.083 0.000 1.054 120 V CA 0.937 63.317 62.300 0.133 0.000 1.076 120 V CB 0.056 31.948 31.823 0.116 0.000 0.748 120 V HN 0.802 nan 8.190 nan 0.000 0.474 121 G N -0.211 108.642 108.800 0.089 0.000 2.533 121 G HA2 0.641 4.601 3.960 0.000 0.000 0.304 121 G HA3 0.641 4.601 3.960 0.000 0.000 0.304 121 G C -2.083 172.946 174.900 0.215 0.000 1.263 121 G CA -0.414 44.753 45.100 0.111 0.000 0.964 121 G HN 0.088 nan 8.290 nan 0.000 0.479 122 L N 0.452 121.850 121.223 0.293 0.000 2.410 122 L HA 0.863 5.203 4.340 0.000 0.000 0.270 122 L C -0.416 176.461 176.870 0.012 0.000 0.983 122 L CA -0.802 54.160 54.840 0.204 0.000 0.822 122 L CB 2.047 44.221 42.059 0.191 0.000 1.285 122 L HN 0.636 nan 8.230 nan 0.000 0.409 123 R N 4.245 124.714 120.500 -0.051 0.000 2.621 123 R HA 0.959 5.299 4.340 0.000 0.000 0.284 123 R C -1.786 174.458 176.300 -0.093 0.000 0.998 123 R CA 0.021 55.930 56.100 -0.317 0.000 0.895 123 R CB 1.908 31.874 30.300 -0.558 0.000 1.195 123 R HN 0.985 nan 8.270 nan 0.000 0.450 124 A N 1.708 124.521 122.820 -0.010 0.000 2.490 124 A HA 0.449 4.769 4.320 0.000 0.000 0.292 124 A C -1.423 176.315 177.584 0.255 0.000 1.047 124 A CA -0.719 51.392 52.037 0.122 0.000 0.632 124 A CB 1.656 20.734 19.000 0.130 0.000 1.323 124 A HN 0.526 nan 8.150 nan 0.000 0.448 125 T N 1.043 115.702 114.554 0.175 0.000 2.837 125 T HA 0.535 4.885 4.350 0.000 0.000 0.285 125 T C -0.506 174.227 174.700 0.056 0.000 0.984 125 T CA -0.077 62.116 62.100 0.155 0.000 1.049 125 T CB 0.793 69.700 68.868 0.064 0.000 0.947 125 T HN 0.892 nan 8.240 nan 0.000 0.472 126 L N 5.057 126.261 121.223 -0.032 0.000 2.309 126 L HA 0.710 5.050 4.340 0.000 0.000 0.282 126 L C -1.053 175.594 176.870 -0.372 0.000 1.036 126 L CA -0.350 54.288 54.840 -0.335 0.000 0.806 126 L CB 1.198 42.811 42.059 -0.743 0.000 1.220 126 L HN 0.401 nan 8.230 nan 0.000 0.429 127 V N 5.791 125.426 119.914 -0.466 0.000 2.407 127 V HA 0.517 4.638 4.120 0.000 0.000 0.291 127 V C -0.472 175.403 176.094 -0.366 0.000 1.018 127 V CA -0.654 61.379 62.300 -0.445 0.000 0.842 127 V CB 1.681 33.136 31.823 -0.613 0.000 0.996 127 V HN 0.558 nan 8.190 nan 0.000 0.426 128 V N 4.959 124.713 119.914 -0.267 0.000 2.459 128 V HA 0.582 4.702 4.120 0.000 0.000 0.295 128 V C -0.112 175.968 176.094 -0.023 0.000 1.029 128 V CA -0.714 61.500 62.300 -0.143 0.000 0.874 128 V CB 1.925 33.618 31.823 -0.216 0.000 0.985 128 V HN 0.864 nan 8.190 nan 0.000 0.438 129 K N 3.281 123.741 120.400 0.099 0.000 2.371 129 K HA 0.785 5.105 4.320 0.000 0.000 0.251 129 K C -1.943 174.785 176.600 0.214 0.000 0.934 129 K CA -0.545 55.825 56.287 0.137 0.000 0.798 129 K CB 2.375 34.960 32.500 0.142 0.000 1.204 129 K HN 0.449 nan 8.250 nan 0.000 0.427 130 V N 4.416 124.429 119.914 0.164 0.000 2.409 130 V HA 0.278 4.398 4.120 0.000 0.000 0.290 130 V C -0.839 175.368 176.094 0.189 0.000 1.017 130 V CA -0.811 61.597 62.300 0.179 0.000 0.841 130 V CB 1.400 33.272 31.823 0.082 0.000 1.003 130 V HN 0.777 nan 8.190 nan 0.000 0.426 131 Q N 3.336 123.293 119.800 0.262 0.000 2.271 131 Q HA 0.757 5.097 4.340 0.000 0.000 0.258 131 Q C -1.023 175.119 176.000 0.236 0.000 0.936 131 Q CA -0.574 55.367 55.803 0.230 0.000 0.909 131 Q CB 2.751 31.653 28.738 0.273 0.000 1.253 131 Q HN 0.601 nan 8.270 nan 0.000 0.440 132 V N 1.884 121.920 119.914 0.202 0.000 2.914 132 V HA 0.478 4.598 4.120 0.000 0.000 0.314 132 V C -0.491 175.701 176.094 0.163 0.000 1.084 132 V CA -1.011 61.427 62.300 0.231 0.000 0.963 132 V CB 2.270 34.255 31.823 0.270 0.000 1.025 132 V HN 0.765 nan 8.190 nan 0.000 0.432 133 N N 2.115 120.903 118.700 0.147 0.000 2.549 133 N HA 0.456 5.196 4.740 0.000 0.000 0.281 133 N C -0.928 174.616 175.510 0.057 0.000 1.084 133 N CA -0.123 52.979 53.050 0.087 0.000 0.862 133 N CB 2.183 40.712 38.487 0.069 0.000 1.333 133 N HN 0.898 nan 8.380 nan 0.000 0.523 134 S N 1.087 116.807 115.700 0.033 0.000 2.638 134 S HA 0.627 5.097 4.470 0.000 0.000 0.302 134 S C -0.363 174.223 174.600 -0.024 0.000 1.096 134 S CA -0.789 57.407 58.200 -0.008 0.000 0.953 134 S CB 2.098 65.283 63.200 -0.026 0.000 1.107 134 S HN 0.460 nan 8.310 nan 0.000 0.503 135 Q N -0.113 119.663 119.800 -0.041 0.000 2.204 135 Q HA 0.582 4.923 4.340 0.000 0.000 0.254 135 Q C -2.453 173.470 176.000 -0.129 0.000 0.981 135 Q CA -1.948 53.810 55.803 -0.076 0.000 0.897 135 Q CB -0.245 28.461 28.738 -0.054 0.000 1.273 135 Q HN 0.313 nan 8.270 nan 0.000 0.464 136 P HA -0.164 nan 4.420 nan 0.000 0.219 136 P C -0.341 176.745 177.300 -0.356 0.000 1.144 136 P CA 1.289 64.161 63.100 -0.380 0.000 0.806 136 P CB 0.066 31.412 31.700 -0.589 0.000 0.771 137 F N -1.389 118.555 119.950 -0.010 0.000 2.660 137 F HA 0.213 4.740 4.527 0.000 0.000 0.302 137 F C 1.102 176.893 175.800 -0.015 0.000 1.103 137 F CA -0.212 57.781 58.000 -0.012 0.000 1.340 137 F CB -0.604 38.389 39.000 -0.012 0.000 1.048 137 F HN -0.068 nan 8.300 nan 0.000 0.551 138 Q N 1.011 120.869 119.800 0.096 0.000 2.257 138 Q HA 0.526 4.866 4.340 0.000 0.000 0.262 138 Q C -0.438 175.577 176.000 0.025 0.000 0.997 138 Q CA -0.855 54.973 55.803 0.043 0.000 0.873 138 Q CB 2.194 30.918 28.738 -0.023 0.000 1.312 138 Q HN 0.311 nan 8.270 nan 0.000 0.450 139 Q N -0.214 119.605 119.800 0.032 0.000 2.397 139 Q HA 0.883 5.223 4.340 0.000 0.000 0.275 139 Q C -0.728 175.292 176.000 0.032 0.000 1.090 139 Q CA -1.216 54.616 55.803 0.048 0.000 0.809 139 Q CB 2.490 31.276 28.738 0.081 0.000 1.362 139 Q HN 0.742 nan 8.270 nan 0.000 0.431 140 G N 0.662 109.503 108.800 0.070 0.000 2.340 140 G HA2 0.401 4.361 3.960 0.000 0.000 0.298 140 G HA3 0.401 4.361 3.960 0.000 0.000 0.298 140 G C -2.137 172.924 174.900 0.270 0.000 1.498 140 G CA -1.013 44.176 45.100 0.149 0.000 0.847 140 G HN 0.612 nan 8.290 nan 0.000 0.594 141 R N -0.238 120.492 120.500 0.384 0.000 2.532 141 R HA 0.729 5.069 4.340 0.000 0.000 0.297 141 R C -1.470 175.017 176.300 0.311 0.000 0.984 141 R CA -0.658 55.622 56.100 0.300 0.000 0.884 141 R CB 1.628 32.009 30.300 0.135 0.000 1.182 141 R HN 0.642 nan 8.270 nan 0.000 0.442 142 L N 4.291 125.626 121.223 0.187 0.000 2.325 142 L HA 0.620 4.960 4.340 0.000 0.000 0.278 142 L C -0.841 176.007 176.870 -0.036 0.000 1.023 142 L CA -0.421 54.355 54.840 -0.106 0.000 0.811 142 L CB 1.703 43.612 42.059 -0.250 0.000 1.249 142 L HN 0.819 nan 8.230 nan 0.000 0.431 143 M N 4.977 124.495 119.600 -0.138 0.000 2.456 143 M HA 0.499 4.979 4.480 0.000 0.000 0.324 143 M C -1.953 174.267 176.300 -0.134 0.000 1.124 143 M CA -0.950 54.265 55.300 -0.141 0.000 0.959 143 M CB 1.767 34.188 32.600 -0.298 0.000 1.692 143 M HN 0.591 nan 8.290 nan 0.000 0.444 144 L N 4.828 126.006 121.223 -0.076 0.000 2.319 144 L HA 0.507 4.847 4.340 0.000 0.000 0.281 144 L C -1.097 175.782 176.870 0.015 0.000 1.005 144 L CA 0.152 54.977 54.840 -0.025 0.000 0.828 144 L CB 1.622 43.675 42.059 -0.010 0.000 1.227 144 L HN 0.845 nan 8.230 nan 0.000 0.415 145 Q N 3.730 123.581 119.800 0.084 0.000 2.348 145 Q HA 0.433 4.773 4.340 0.000 0.000 0.271 145 Q C -2.088 174.102 176.000 0.317 0.000 1.067 145 Q CA -0.759 55.135 55.803 0.151 0.000 0.839 145 Q CB 2.446 31.245 28.738 0.100 0.000 1.354 145 Q HN 0.695 nan 8.270 nan 0.000 0.447 146 Y N 2.095 122.483 120.300 0.145 0.000 2.544 146 Y HA 0.608 5.158 4.550 0.000 0.000 0.342 146 Y C -1.916 174.086 175.900 0.169 0.000 1.062 146 Y CA -0.759 57.428 58.100 0.144 0.000 1.023 146 Y CB 1.533 40.016 38.460 0.037 0.000 1.308 146 Y HN 0.620 nan 8.280 nan 0.000 0.457 147 I N 7.732 127.929 120.570 -0.622 0.000 2.512 147 I HA 0.377 4.547 4.170 0.000 0.000 0.287 147 I C -2.598 173.068 176.117 -0.751 0.000 1.069 147 I CA -2.151 58.865 61.300 -0.474 0.000 1.056 147 I CB 2.647 40.606 38.000 -0.067 0.000 1.229 147 I HN 0.408 nan 8.210 nan 0.000 0.429 148 P HA 0.052 nan 4.420 nan 0.000 0.275 148 P C -0.336 177.037 177.300 0.122 0.000 1.227 148 P CA 0.239 63.265 63.100 -0.124 0.000 0.781 148 P CB 0.604 32.349 31.700 0.074 0.000 0.906 149 Y N 0.462 120.777 120.300 0.024 0.000 4.538 149 Y HA -0.327 4.223 4.550 0.000 0.000 0.225 149 Y C 1.947 177.928 175.900 0.135 0.000 1.074 149 Y CA 0.717 58.890 58.100 0.121 0.000 1.942 149 Y CB -2.575 35.917 38.460 0.053 0.000 1.618 149 Y HN 0.547 nan 8.280 nan 0.000 0.642 150 A N -0.321 122.550 122.820 0.086 0.000 1.958 150 A HA -0.340 3.981 4.320 0.000 0.000 0.221 150 A C 2.001 179.606 177.584 0.035 0.000 1.178 150 A CA 2.242 54.315 52.037 0.060 0.000 0.642 150 A CB -0.421 18.605 19.000 0.043 0.000 0.816 150 A HN 0.656 nan 8.150 nan 0.000 0.453 151 Q N -1.657 118.124 119.800 -0.032 0.000 2.181 151 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 151 Q C 1.413 177.312 176.000 -0.168 0.000 0.980 151 Q CA 1.889 57.605 55.803 -0.145 0.000 0.862 151 Q CB -0.424 28.149 28.738 -0.275 0.000 0.905 151 Q HN 0.878 nan 8.270 nan 0.000 0.429 152 Y N -1.202 119.049 120.300 -0.081 0.000 2.482 152 Y HA 0.224 4.774 4.550 0.000 0.000 0.270 152 Y C 0.549 176.475 175.900 0.044 0.000 1.152 152 Y CA 0.224 58.318 58.100 -0.010 0.000 1.292 152 Y CB 0.576 39.052 38.460 0.027 0.000 1.070 152 Y HN 0.020 nan 8.280 nan 0.000 0.528 153 M N 0.180 119.888 119.600 0.180 0.000 2.693 153 M HA 0.276 4.756 4.480 0.000 0.000 0.224 153 M C -2.338 174.002 176.300 0.068 0.000 1.149 153 M CA -1.371 54.003 55.300 0.124 0.000 0.622 153 M CB 1.004 33.682 32.600 0.130 0.000 1.443 153 M HN -0.137 nan 8.290 nan 0.000 0.431 154 P HA -0.191 nan 4.420 nan 0.000 0.216 154 P C 0.940 178.250 177.300 0.016 0.000 1.150 154 P CA 1.705 64.820 63.100 0.025 0.000 0.843 154 P CB -0.058 31.651 31.700 0.015 0.000 0.787 155 N N -0.858 117.854 118.700 0.020 0.000 2.171 155 N HA -0.114 4.626 4.740 0.000 0.000 0.184 155 N C 1.641 177.153 175.510 0.003 0.000 1.021 155 N CA 1.247 54.303 53.050 0.009 0.000 0.854 155 N CB -1.114 37.381 38.487 0.013 0.000 0.994 155 N HN -0.002 nan 8.380 nan 0.000 0.426 156 R N 0.537 121.045 120.500 0.012 0.000 2.081 156 R HA 0.080 4.420 4.340 0.000 0.000 0.235 156 R C 2.159 178.451 176.300 -0.014 0.000 1.131 156 R CA 0.587 56.689 56.100 0.003 0.000 0.960 156 R CB -1.084 29.226 30.300 0.016 0.000 0.856 156 R HN 0.221 nan 8.270 nan 0.000 0.436 157 V N 0.702 120.611 119.914 -0.008 0.000 2.427 157 V HA -0.193 3.927 4.120 0.000 0.000 0.248 157 V C 2.149 178.201 176.094 -0.070 0.000 1.051 157 V CA 2.040 64.320 62.300 -0.034 0.000 1.048 157 V CB -0.579 31.250 31.823 0.011 0.000 0.666 157 V HN 0.349 nan 8.190 nan 0.000 0.456 158 T N 0.154 114.682 114.554 -0.044 0.000 2.857 158 T HA -0.046 4.304 4.350 0.000 0.000 0.266 158 T C 1.886 176.553 174.700 -0.055 0.000 1.048 158 T CA 1.169 63.239 62.100 -0.050 0.000 1.139 158 T CB -0.195 68.656 68.868 -0.028 0.000 0.874 158 T HN 0.279 nan 8.240 nan 0.000 0.455 159 L N 0.336 121.533 121.223 -0.043 0.000 2.017 159 L HA -0.061 4.279 4.340 0.000 0.000 0.208 159 L C 2.404 179.240 176.870 -0.056 0.000 1.073 159 L CA 1.353 56.169 54.840 -0.040 0.000 0.745 159 L CB -0.522 41.520 42.059 -0.029 0.000 0.894 159 L HN 0.280 nan 8.230 nan 0.000 0.432 160 I N -0.085 120.442 120.570 -0.072 0.000 2.252 160 I HA -0.256 3.914 4.170 0.000 0.000 0.245 160 I C 1.593 177.635 176.117 -0.125 0.000 1.102 160 I CA 1.054 62.298 61.300 -0.093 0.000 1.385 160 I CB -0.324 37.613 38.000 -0.105 0.000 1.064 160 I HN 0.318 nan 8.210 nan 0.000 0.414 161 N N 0.574 119.180 118.700 -0.157 0.000 2.461 161 N HA -0.072 4.668 4.740 0.000 0.000 0.188 161 N C 1.432 176.872 175.510 -0.117 0.000 1.134 161 N CA 0.446 53.385 53.050 -0.184 0.000 0.878 161 N CB -0.111 38.220 38.487 -0.260 0.000 0.972 161 N HN 0.343 nan 8.380 nan 0.000 0.456 162 E N -0.034 120.117 120.200 -0.082 0.000 2.208 162 E HA -0.037 4.313 4.350 0.000 0.000 0.193 162 E C 0.602 177.174 176.600 -0.046 0.000 0.988 162 E CA 0.734 57.102 56.400 -0.055 0.000 0.828 162 E CB 0.142 29.818 29.700 -0.040 0.000 0.763 162 E HN 0.422 nan 8.360 nan 0.000 0.478 163 T N -2.279 112.243 114.554 -0.052 0.000 2.900 163 T HA 0.319 4.669 4.350 0.000 0.000 0.295 163 T C 0.675 175.346 174.700 -0.049 0.000 1.044 163 T CA -0.800 61.277 62.100 -0.038 0.000 0.995 163 T CB 1.809 70.662 68.868 -0.026 0.000 1.072 163 T HN -0.111 nan 8.240 nan 0.000 0.473 164 L N 1.657 122.863 121.223 -0.028 0.000 2.141 164 L HA -0.016 4.324 4.340 0.000 0.000 0.209 164 L C 2.735 179.584 176.870 -0.035 0.000 1.094 164 L CA 1.619 56.439 54.840 -0.034 0.000 0.763 164 L CB -0.818 41.253 42.059 0.020 0.000 0.908 164 L HN 0.821 nan 8.230 nan 0.000 0.437 165 Q N -0.900 118.893 119.800 -0.011 0.000 2.170 165 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 165 Q C 2.090 178.072 176.000 -0.031 0.000 0.976 165 Q CA 1.522 57.322 55.803 -0.006 0.000 0.858 165 Q CB -1.302 27.439 28.738 0.006 0.000 0.907 165 Q HN 0.504 nan 8.270 nan 0.000 0.433 166 G N 1.791 110.564 108.800 -0.045 0.000 2.404 166 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 166 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 166 G C 1.654 176.504 174.900 -0.083 0.000 1.174 166 G CA 0.585 45.650 45.100 -0.058 0.000 0.780 166 G HN 0.310 nan 8.290 nan 0.000 0.537 167 R N 0.909 121.342 120.500 -0.112 0.000 2.081 167 R HA -0.067 4.273 4.340 0.000 0.000 0.235 167 R C 2.985 179.208 176.300 -0.129 0.000 1.131 167 R CA 1.605 57.616 56.100 -0.148 0.000 0.960 167 R CB -0.501 29.687 30.300 -0.187 0.000 0.856 167 R HN 0.514 nan 8.270 nan 0.000 0.436 168 S N 0.127 115.751 115.700 -0.127 0.000 2.447 168 S HA -0.045 4.425 4.470 0.000 0.000 0.233 168 S C 2.006 176.573 174.600 -0.055 0.000 1.006 168 S CA 0.934 59.062 58.200 -0.120 0.000 0.957 168 S CB -0.121 63.025 63.200 -0.091 0.000 0.773 168 S HN 0.443 nan 8.310 nan 0.000 0.507 169 G N 0.025 108.800 108.800 -0.041 0.000 2.712 169 G HA2 0.133 4.093 3.960 0.000 0.000 0.212 169 G HA3 0.133 4.093 3.960 0.000 0.000 0.212 169 G C 0.606 175.498 174.900 -0.012 0.000 1.142 169 G CA 0.257 45.346 45.100 -0.020 0.000 0.789 169 G HN 0.567 nan 8.290 nan 0.000 0.535 170 C N -0.121 119.168 119.300 -0.018 0.000 2.480 170 C HA 0.388 4.849 4.460 0.000 0.000 0.344 170 C C -1.930 173.083 174.990 0.039 0.000 1.380 170 C CA -1.249 57.774 59.018 0.007 0.000 2.386 170 C CB 1.235 28.974 27.740 -0.000 0.000 2.210 170 C HN 0.168 nan 8.230 nan 0.000 0.640 171 P HA 0.188 nan 4.420 nan 0.000 0.263 171 P C -0.323 177.031 177.300 0.091 0.000 1.195 171 P CA 0.732 63.897 63.100 0.109 0.000 0.762 171 P CB 0.245 32.074 31.700 0.215 0.000 0.799 172 R N 1.776 122.301 120.500 0.043 0.000 2.690 172 R HA 0.594 4.934 4.340 0.000 0.000 0.269 172 R C -1.740 174.563 176.300 0.005 0.000 1.037 172 R CA -0.440 55.670 56.100 0.017 0.000 0.877 172 R CB 1.210 31.496 30.300 -0.022 0.000 1.255 172 R HN 0.362 nan 8.270 nan 0.000 0.467 173 T N 0.808 115.360 114.554 -0.003 0.000 2.812 173 T HA 0.600 4.950 4.350 0.000 0.000 0.294 173 T C -1.482 173.225 174.700 0.011 0.000 1.159 173 T CA -0.624 61.483 62.100 0.012 0.000 1.008 173 T CB 1.889 70.765 68.868 0.013 0.000 1.289 173 T HN 0.750 nan 8.240 nan 0.000 0.514 174 D N -0.592 119.840 120.400 0.052 0.000 2.694 174 D HA 0.604 5.244 4.640 0.000 0.000 0.260 174 D C -1.360 175.004 176.300 0.107 0.000 1.250 174 D CA -1.083 52.971 54.000 0.089 0.000 0.763 174 D CB 0.981 41.897 40.800 0.193 0.000 1.311 174 D HN 0.776 nan 8.370 nan 0.000 0.420 175 L N -2.597 118.699 121.223 0.121 0.000 2.469 175 L HA 0.761 5.101 4.340 0.000 0.000 0.256 175 L C -1.290 175.658 176.870 0.130 0.000 1.006 175 L CA -0.889 54.017 54.840 0.110 0.000 0.832 175 L CB 2.317 44.431 42.059 0.093 0.000 1.421 175 L HN 0.426 nan 8.230 nan 0.000 0.410 176 E N 1.367 121.629 120.200 0.102 0.000 2.227 176 E HA 0.305 4.655 4.350 0.000 0.000 0.282 176 E C 0.629 177.289 176.600 0.099 0.000 1.015 176 E CA -0.298 56.159 56.400 0.096 0.000 0.823 176 E CB 2.057 31.793 29.700 0.060 0.000 1.081 176 E HN 0.764 nan 8.360 nan 0.000 0.396 177 L N 2.220 123.511 121.223 0.113 0.000 2.141 177 L HA -0.187 4.153 4.340 0.000 0.000 0.209 177 L C 2.199 179.095 176.870 0.044 0.000 1.094 177 L CA 1.316 56.209 54.840 0.089 0.000 0.763 177 L CB -0.321 41.777 42.059 0.064 0.000 0.908 177 L HN 0.440 nan 8.230 nan 0.000 0.437 178 S N -0.814 114.905 115.700 0.033 0.000 2.555 178 S HA -0.041 4.429 4.470 0.000 0.000 0.230 178 S C 1.317 175.920 174.600 0.005 0.000 0.978 178 S CA 0.747 58.953 58.200 0.009 0.000 0.934 178 S CB 0.031 63.236 63.200 0.009 0.000 0.766 178 S HN 0.369 nan 8.310 nan 0.000 0.533 179 V N -3.878 116.048 119.914 0.020 0.000 3.356 179 V HA 0.586 4.706 4.120 0.000 0.000 0.274 179 V C 0.637 176.746 176.094 0.025 0.000 1.631 179 V CA 0.079 62.389 62.300 0.016 0.000 1.025 179 V CB -0.155 31.677 31.823 0.016 0.000 0.840 179 V HN 0.397 nan 8.190 nan 0.000 0.419 180 G N -0.173 108.651 108.800 0.040 0.000 2.441 180 G HA2 0.565 4.525 3.960 0.000 0.000 0.334 180 G HA3 0.565 4.525 3.960 0.000 0.000 0.334 180 G C 0.152 175.086 174.900 0.058 0.000 1.161 180 G CA 0.540 45.669 45.100 0.049 0.000 0.935 180 G HN 0.108 nan 8.290 nan 0.000 0.488 181 T N -0.199 114.389 114.554 0.057 0.000 3.057 181 T HA 0.261 4.612 4.350 0.000 0.000 0.254 181 T C 0.442 175.191 174.700 0.082 0.000 0.965 181 T CA 0.371 62.510 62.100 0.066 0.000 0.978 181 T CB 0.336 69.232 68.868 0.047 0.000 1.169 181 T HN 0.626 nan 8.240 nan 0.000 0.489 182 E N -0.040 120.201 120.200 0.068 0.000 2.445 182 E HA 0.772 5.123 4.350 0.000 0.000 0.273 182 E C -1.736 174.899 176.600 0.058 0.000 0.961 182 E CA -0.941 55.502 56.400 0.072 0.000 0.807 182 E CB 2.919 32.652 29.700 0.055 0.000 1.362 182 E HN -0.094 nan 8.360 nan 0.000 0.453 183 V N 0.539 120.486 119.914 0.056 0.000 2.932 183 V HA 0.367 4.487 4.120 0.000 0.000 0.307 183 V C -1.603 174.509 176.094 0.030 0.000 1.147 183 V CA -0.392 61.931 62.300 0.038 0.000 0.951 183 V CB 2.192 34.036 31.823 0.035 0.000 1.031 183 V HN 0.704 nan 8.190 nan 0.000 0.426 184 E N 4.336 124.542 120.200 0.011 0.000 2.314 184 E HA 0.628 4.978 4.350 0.000 0.000 0.272 184 E C -1.478 175.101 176.600 -0.034 0.000 0.884 184 E CA -0.702 55.694 56.400 -0.007 0.000 0.753 184 E CB 2.215 31.913 29.700 -0.004 0.000 1.213 184 E HN 0.697 nan 8.360 nan 0.000 0.432 185 M N 3.701 123.257 119.600 -0.073 0.000 2.326 185 M HA 0.456 4.936 4.480 0.000 0.000 0.306 185 M C -1.319 174.882 176.300 -0.165 0.000 1.054 185 M CA -0.729 54.504 55.300 -0.110 0.000 0.922 185 M CB 1.650 34.170 32.600 -0.134 0.000 1.632 185 M HN 0.434 nan 8.290 nan 0.000 0.436 186 R N 4.835 125.251 120.500 -0.139 0.000 2.255 186 R HA 0.674 5.014 4.340 0.000 0.000 0.326 186 R C -1.699 174.499 176.300 -0.171 0.000 0.986 186 R CA -0.179 55.834 56.100 -0.144 0.000 0.847 186 R CB 0.767 31.019 30.300 -0.080 0.000 1.111 186 R HN 0.734 nan 8.270 nan 0.000 0.452 187 I N 7.150 127.588 120.570 -0.220 0.000 2.436 187 I HA 0.419 4.589 4.170 0.000 0.000 0.289 187 I C -2.107 174.005 176.117 -0.009 0.000 1.010 187 I CA -2.398 58.770 61.300 -0.220 0.000 1.098 187 I CB 2.225 39.909 38.000 -0.527 0.000 1.266 187 I HN 0.516 nan 8.210 nan 0.000 0.434 188 P HA 0.093 nan 4.420 nan 0.000 0.279 188 P C -1.437 175.982 177.300 0.198 0.000 1.252 188 P CA -0.411 62.764 63.100 0.125 0.000 0.811 188 P CB 1.051 32.783 31.700 0.053 0.000 1.035 189 Y N 2.179 122.497 120.300 0.031 0.000 2.383 189 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 189 Y C -0.930 174.889 175.900 -0.134 0.000 0.986 189 Y CA -0.206 57.756 58.100 -0.230 0.000 1.175 189 Y CB 0.358 38.574 38.460 -0.407 0.000 1.152 189 Y HN 0.028 nan 8.280 nan 0.000 0.511 190 V N 6.074 125.592 119.914 -0.659 0.000 2.443 190 V HA 0.617 4.737 4.120 0.000 0.000 0.293 190 V C -0.708 175.042 176.094 -0.573 0.000 1.021 190 V CA -0.461 61.552 62.300 -0.478 0.000 0.848 190 V CB 1.368 33.058 31.823 -0.223 0.000 0.998 190 V HN 0.766 nan 8.190 nan 0.000 0.424 191 S N 5.018 120.412 115.700 -0.510 0.000 2.565 191 S HA 0.555 5.025 4.470 0.000 0.000 0.274 191 S C -2.503 171.972 174.600 -0.208 0.000 1.144 191 S CA -0.664 57.335 58.200 -0.335 0.000 0.849 191 S CB 2.240 65.380 63.200 -0.101 0.000 1.103 191 S HN 0.386 nan 8.310 nan 0.000 0.455 192 P HA -0.012 nan 4.420 nan 0.000 0.219 192 P C -0.283 176.872 177.300 -0.242 0.000 1.146 192 P CA 1.061 64.004 63.100 -0.262 0.000 0.808 192 P CB -0.107 31.390 31.700 -0.339 0.000 0.779 193 H N 0.012 119.117 119.070 0.059 0.000 2.969 193 H HA 0.134 4.690 4.556 0.000 0.000 0.269 193 H C 1.569 177.024 175.328 0.212 0.000 1.223 193 H CA -0.158 55.977 56.048 0.147 0.000 1.400 193 H CB 0.396 30.288 29.762 0.216 0.000 1.500 193 H HN 0.061 nan 8.280 nan 0.000 0.486 194 L N 2.259 123.609 121.223 0.212 0.000 2.089 194 L HA -0.222 4.118 4.340 0.000 0.000 0.213 194 L C 0.074 177.002 176.870 0.096 0.000 1.079 194 L CA 1.693 56.618 54.840 0.143 0.000 0.758 194 L CB -0.381 41.754 42.059 0.126 0.000 0.891 194 L HN 0.448 nan 8.230 nan 0.000 0.433 195 Y N -2.495 117.944 120.300 0.232 0.000 2.425 195 Y HA 0.316 4.866 4.550 0.000 0.000 0.344 195 Y C 0.005 175.996 175.900 0.152 0.000 0.969 195 Y CA -1.415 56.757 58.100 0.120 0.000 1.052 195 Y CB 1.158 39.654 38.460 0.061 0.000 1.215 195 Y HN -0.138 nan 8.280 nan 0.000 0.451 196 Y N 3.245 123.560 120.300 0.025 0.000 2.544 196 Y HA 0.071 4.621 4.550 0.000 0.000 0.330 196 Y C 0.081 176.042 175.900 0.101 0.000 1.136 196 Y CA -0.474 57.672 58.100 0.077 0.000 1.417 196 Y CB 0.336 38.767 38.460 -0.048 0.000 1.229 196 Y HN 0.700 nan 8.280 nan 0.000 0.532 197 N N 6.287 124.601 118.700 -0.643 0.000 2.415 197 N HA 0.120 4.860 4.740 0.000 0.000 0.250 197 N C 0.536 175.575 175.510 -0.786 0.000 1.127 197 N CA -0.255 52.484 53.050 -0.519 0.000 0.945 197 N CB 0.350 38.633 38.487 -0.339 0.000 1.196 197 N HN 0.909 nan 8.380 nan 0.000 0.499 198 L N 3.424 124.397 121.223 -0.417 0.000 2.261 198 L HA -0.176 4.164 4.340 0.000 0.000 0.216 198 L C 1.490 178.345 176.870 -0.024 0.000 1.114 198 L CA 1.011 55.788 54.840 -0.105 0.000 0.777 198 L CB -0.188 41.949 42.059 0.129 0.000 0.910 198 L HN 0.748 nan 8.230 nan 0.000 0.440 199 I N -1.910 118.607 120.570 -0.089 0.000 3.081 199 I HA -0.079 4.091 4.170 0.000 0.000 0.274 199 I C 1.911 177.967 176.117 -0.102 0.000 1.178 199 I CA 0.723 62.009 61.300 -0.023 0.000 1.460 199 I CB -0.004 37.987 38.000 -0.016 0.000 1.137 199 I HN 0.063 nan 8.210 nan 0.000 0.443 200 T N -0.176 114.212 114.554 -0.275 0.000 3.037 200 T HA 0.182 4.532 4.350 0.000 0.000 0.251 200 T C 1.408 175.624 174.700 -0.807 0.000 1.079 200 T CA 0.819 62.659 62.100 -0.434 0.000 1.067 200 T CB 0.500 69.190 68.868 -0.296 0.000 0.948 200 T HN 0.534 nan 8.240 nan 0.000 0.496 201 G N 1.991 110.389 108.800 -0.670 0.000 2.136 201 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 201 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 201 G C -0.154 174.653 174.900 -0.154 0.000 0.989 201 G CA -0.269 44.562 45.100 -0.448 0.000 0.682 201 G HN 0.518 nan 8.290 nan 0.000 0.522 202 Q N -0.182 119.420 119.800 -0.330 0.000 2.267 202 Q HA 0.547 4.887 4.340 0.000 0.000 0.255 202 Q C 0.696 176.591 176.000 -0.174 0.000 0.923 202 Q CA 0.575 56.187 55.803 -0.319 0.000 0.925 202 Q CB 1.550 29.861 28.738 -0.710 0.000 1.195 202 Q HN 1.589 nan 8.270 nan 0.000 0.417 203 G N 0.992 109.919 108.800 0.211 0.000 2.479 203 G HA2 0.140 4.100 3.960 0.000 0.000 0.686 203 G HA3 0.140 4.100 3.960 0.000 0.000 0.686 203 G C -1.006 174.223 174.900 0.549 0.000 1.295 203 G CA -0.370 45.050 45.100 0.533 0.000 0.922 203 G HN 0.958 nan 8.290 nan 0.000 0.582 204 S N -1.613 114.366 115.700 0.465 0.000 2.712 204 S HA 0.648 5.118 4.470 0.000 0.000 0.279 204 S C -0.045 174.712 174.600 0.261 0.000 1.025 204 S CA 0.361 58.730 58.200 0.281 0.000 0.861 204 S CB 0.341 63.575 63.200 0.057 0.000 1.091 204 S HN 1.337 nan 8.310 nan 0.000 0.457 205 F N 2.253 122.396 119.950 0.323 0.000 2.231 205 F HA 0.728 5.255 4.527 0.000 0.000 0.267 205 F C 1.957 177.961 175.800 0.340 0.000 1.108 205 F CA 1.440 59.650 58.000 0.350 0.000 1.098 205 F CB -0.273 38.929 39.000 0.337 0.000 1.088 205 F HN 1.091 nan 8.300 nan 0.000 0.541 206 G N -1.212 107.935 108.800 0.578 0.000 2.335 206 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 206 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 206 G C -1.690 173.363 174.900 0.255 0.000 1.261 206 G CA -0.666 44.580 45.100 0.244 0.000 0.871 206 G HN 0.119 nan 8.290 nan 0.000 0.491 207 S N -0.297 115.392 115.700 -0.018 0.000 2.536 207 S HA 0.749 5.219 4.470 0.000 0.000 0.298 207 S C 0.037 174.509 174.600 -0.213 0.000 1.083 207 S CA -0.534 57.609 58.200 -0.095 0.000 0.995 207 S CB 1.406 64.424 63.200 -0.304 0.000 1.058 207 S HN 0.978 nan 8.310 nan 0.000 0.488 208 I N -0.556 119.884 120.570 -0.217 0.000 2.707 208 I HA 0.758 4.929 4.170 0.000 0.000 0.309 208 I C -1.736 174.004 176.117 -0.627 0.000 1.001 208 I CA -0.983 60.216 61.300 -0.168 0.000 1.129 208 I CB 1.228 39.291 38.000 0.104 0.000 1.308 208 I HN 0.556 nan 8.210 nan 0.000 0.466 209 Y N 2.547 122.869 120.300 0.037 0.000 2.396 209 Y HA 0.534 5.084 4.550 0.000 0.000 0.332 209 Y C -0.588 175.289 175.900 -0.040 0.000 1.034 209 Y CA -1.011 57.075 58.100 -0.024 0.000 1.057 209 Y CB 1.950 40.377 38.460 -0.054 0.000 1.220 209 Y HN 0.279 nan 8.280 nan 0.000 0.440 210 V N 4.894 124.853 119.914 0.074 0.000 2.383 210 V HA 0.589 4.709 4.120 0.000 0.000 0.275 210 V C -0.342 175.673 176.094 -0.132 0.000 1.036 210 V CA -0.629 61.622 62.300 -0.082 0.000 0.889 210 V CB 1.115 32.833 31.823 -0.176 0.000 0.985 210 V HN 0.586 nan 8.190 nan 0.000 0.459 211 V N 5.052 124.848 119.914 -0.197 0.000 2.789 211 V HA 0.394 4.514 4.120 0.000 0.000 0.311 211 V C -0.147 175.783 176.094 -0.275 0.000 1.073 211 V CA -0.875 61.307 62.300 -0.197 0.000 0.921 211 V CB 2.402 34.141 31.823 -0.140 0.000 1.009 211 V HN 0.533 nan 8.190 nan 0.000 0.426 212 V N 4.637 124.407 119.914 -0.240 0.000 2.381 212 V HA 0.029 4.149 4.120 0.000 0.000 0.257 212 V C 0.864 176.990 176.094 0.053 0.000 1.057 212 V CA 0.164 62.353 62.300 -0.184 0.000 1.013 212 V CB -0.312 31.490 31.823 -0.036 0.000 1.069 212 V HN 0.882 nan 8.190 nan 0.000 0.484 213 Y N 3.558 123.818 120.300 -0.067 0.000 2.263 213 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 213 Y C 1.447 177.379 175.900 0.054 0.000 1.130 213 Y CA 0.998 59.096 58.100 -0.004 0.000 1.179 213 Y CB 0.449 38.909 38.460 0.000 0.000 0.998 213 Y HN 0.574 nan 8.280 nan 0.000 0.532 214 S N 0.050 115.896 115.700 0.242 0.000 2.614 214 S HA 0.243 4.713 4.470 0.000 0.000 0.275 214 S C -1.099 173.654 174.600 0.255 0.000 1.161 214 S CA -0.705 57.595 58.200 0.167 0.000 0.969 214 S CB 1.101 64.345 63.200 0.074 0.000 1.059 214 S HN 0.318 nan 8.310 nan 0.000 0.482 215 Q N 2.356 122.261 119.800 0.176 0.000 2.326 215 Q HA 0.036 4.376 4.340 0.000 0.000 0.314 215 Q C -0.529 175.466 176.000 -0.007 0.000 1.091 215 Q CA 0.226 56.092 55.803 0.106 0.000 0.974 215 Q CB 0.315 29.020 28.738 -0.056 0.000 1.220 215 Q HN 0.653 nan 8.270 nan 0.000 0.398 216 L N 5.052 126.215 121.223 -0.100 0.000 2.305 216 L HA 0.216 4.556 4.340 0.000 0.000 0.281 216 L C -1.128 175.497 176.870 -0.408 0.000 1.085 216 L CA 0.171 54.789 54.840 -0.370 0.000 0.813 216 L CB 0.908 42.458 42.059 -0.848 0.000 1.157 216 L HN 0.580 nan 8.230 nan 0.000 0.436 217 H N 3.472 122.471 119.070 -0.118 0.000 2.587 217 H HA 0.199 4.755 4.556 0.000 0.000 0.325 217 H C -1.025 174.258 175.328 -0.075 0.000 1.012 217 H CA -0.584 55.424 56.048 -0.067 0.000 1.213 217 H CB 1.536 31.281 29.762 -0.029 0.000 1.431 217 H HN 0.592 nan 8.280 nan 0.000 0.492 218 D N 4.891 125.306 120.400 0.025 0.000 2.558 218 D HA 0.082 4.722 4.640 0.000 0.000 0.221 218 D C 0.188 176.514 176.300 0.043 0.000 1.143 218 D CA 0.365 54.368 54.000 0.006 0.000 1.010 218 D CB -0.028 40.757 40.800 -0.024 0.000 1.068 218 D HN 0.600 nan 8.370 nan 0.000 0.511 219 Q N -0.796 119.044 119.800 0.067 0.000 0.972 219 Q HA -0.275 4.065 4.340 0.000 0.000 0.312 219 Q C 0.842 176.857 176.000 0.024 0.000 1.045 219 Q CA 0.934 56.766 55.803 0.049 0.000 0.590 219 Q CB -1.520 27.235 28.738 0.029 0.000 4.803 219 Q HN 0.299 nan 8.270 nan 0.000 0.429 220 V N 0.022 119.929 119.914 -0.012 0.000 2.591 220 V HA -0.063 4.057 4.120 0.000 0.000 0.249 220 V C 1.217 177.314 176.094 0.005 0.000 1.053 220 V CA 2.829 65.118 62.300 -0.019 0.000 1.068 220 V CB 0.085 31.882 31.823 -0.043 0.000 0.689 220 V HN 0.800 nan 8.190 nan 0.000 0.462 221 S N -1.448 114.258 115.700 0.010 0.000 3.088 221 S HA 0.421 4.891 4.470 0.000 0.000 0.249 221 S C 0.568 175.177 174.600 0.015 0.000 0.877 221 S CA 0.101 58.312 58.200 0.017 0.000 1.184 221 S CB -0.421 62.782 63.200 0.005 0.000 1.170 221 S HN 0.823 nan 8.310 nan 0.000 0.603 222 G N 1.320 110.130 108.800 0.016 0.000 2.572 222 G HA2 0.445 4.405 3.960 0.000 0.000 0.261 222 G HA3 0.445 4.405 3.960 0.000 0.000 0.261 222 G C 0.539 175.442 174.900 0.005 0.000 1.197 222 G CA 0.135 45.240 45.100 0.008 0.000 0.870 222 G HN 0.655 nan 8.290 nan 0.000 0.548 223 T N -1.880 112.673 114.554 -0.001 0.000 3.252 223 T HA 0.442 4.793 4.350 0.000 0.000 0.286 223 T C 1.001 175.695 174.700 -0.011 0.000 1.013 223 T CA 0.233 62.331 62.100 -0.004 0.000 0.914 223 T CB 0.397 69.267 68.868 0.003 0.000 1.131 223 T HN 0.751 nan 8.240 nan 0.000 0.529 224 G N 0.966 109.755 108.800 -0.018 0.000 2.611 224 G HA2 0.545 4.505 3.960 0.000 0.000 0.273 224 G HA3 0.545 4.505 3.960 0.000 0.000 0.273 224 G C -0.653 174.223 174.900 -0.041 0.000 1.305 224 G CA -0.508 44.579 45.100 -0.022 0.000 1.010 224 G HN 0.412 nan 8.290 nan 0.000 0.509 225 S N -1.327 114.353 115.700 -0.033 0.000 2.627 225 S HA 0.662 5.132 4.470 0.000 0.000 0.283 225 S C -0.337 174.245 174.600 -0.030 0.000 1.127 225 S CA -0.478 57.701 58.200 -0.034 0.000 0.863 225 S CB 1.660 64.869 63.200 0.015 0.000 1.121 225 S HN 0.844 nan 8.310 nan 0.000 0.479 226 I N -1.554 119.007 120.570 -0.014 0.000 3.108 226 I HA 0.721 4.891 4.170 0.000 0.000 0.312 226 I C -0.832 175.353 176.117 0.113 0.000 1.095 226 I CA -0.814 60.501 61.300 0.024 0.000 1.000 226 I CB 1.832 39.824 38.000 -0.014 0.000 1.229 226 I HN 0.402 nan 8.210 nan 0.000 0.454 227 E N 1.359 121.620 120.200 0.102 0.000 2.235 227 E HA 0.475 4.825 4.350 0.000 0.000 0.265 227 E C -1.934 174.774 176.600 0.180 0.000 0.940 227 E CA -0.604 55.837 56.400 0.068 0.000 0.819 227 E CB 2.637 32.327 29.700 -0.018 0.000 1.206 227 E HN 0.637 nan 8.360 nan 0.000 0.409 228 Y N -2.324 118.020 120.300 0.074 0.000 2.544 228 Y HA 0.572 5.122 4.550 0.000 0.000 0.342 228 Y C -1.016 174.872 175.900 -0.020 0.000 1.062 228 Y CA -0.898 57.241 58.100 0.065 0.000 1.023 228 Y CB 1.433 39.950 38.460 0.095 0.000 1.308 228 Y HN 0.147 nan 8.280 nan 0.000 0.457 229 T N 3.099 117.749 114.554 0.159 0.000 2.861 229 T HA 0.550 4.900 4.350 0.000 0.000 0.287 229 T C -1.206 173.529 174.700 0.058 0.000 1.003 229 T CA -0.716 61.363 62.100 -0.035 0.000 0.977 229 T CB 1.650 70.445 68.868 -0.122 0.000 0.996 229 T HN 0.601 nan 8.240 nan 0.000 0.448 230 V N 3.688 123.556 119.914 -0.076 0.000 2.350 230 V HA 0.435 4.555 4.120 0.000 0.000 0.276 230 V C -0.840 175.230 176.094 -0.040 0.000 1.028 230 V CA -0.784 61.537 62.300 0.035 0.000 0.860 230 V CB 0.398 32.259 31.823 0.063 0.000 0.990 230 V HN 0.801 nan 8.190 nan 0.000 0.453 231 W N 2.985 124.324 121.300 0.066 0.000 2.578 231 W HA 0.821 5.481 4.660 0.000 0.000 0.353 231 W C 0.058 176.624 176.519 0.077 0.000 1.088 231 W CA -0.398 56.987 57.345 0.067 0.000 1.235 231 W CB 1.911 31.414 29.460 0.072 0.000 1.362 231 W HN 0.652 nan 8.180 nan 0.000 0.592 232 A N 1.908 124.956 122.820 0.381 0.000 2.604 232 A HA 0.775 5.095 4.320 0.000 0.000 0.295 232 A C -1.281 176.485 177.584 0.303 0.000 1.067 232 A CA -0.646 51.525 52.037 0.224 0.000 0.683 232 A CB 1.462 20.595 19.000 0.222 0.000 1.281 232 A HN 0.891 nan 8.150 nan 0.000 0.407 233 H N -0.078 119.079 119.070 0.145 0.000 2.967 233 H HA 0.673 5.229 4.556 0.000 0.000 0.318 233 H C -2.103 173.291 175.328 0.110 0.000 1.375 233 H CA -0.840 55.329 56.048 0.202 0.000 1.132 233 H CB 0.696 30.555 29.762 0.161 0.000 1.848 233 H HN 0.593 nan 8.280 nan 0.000 0.524 234 L N 0.899 122.256 121.223 0.223 0.000 2.334 234 L HA 0.534 4.874 4.340 0.000 0.000 0.272 234 L C 0.035 176.998 176.870 0.156 0.000 1.020 234 L CA -0.742 54.151 54.840 0.088 0.000 0.812 234 L CB 1.945 44.056 42.059 0.085 0.000 1.264 234 L HN 0.613 nan 8.230 nan 0.000 0.439 235 E N 0.176 120.427 120.200 0.086 0.000 2.369 235 E HA 0.202 4.552 4.350 0.000 0.000 0.270 235 E C -1.210 175.431 176.600 0.068 0.000 0.909 235 E CA -0.802 55.656 56.400 0.096 0.000 0.775 235 E CB 1.773 31.525 29.700 0.087 0.000 1.270 235 E HN 0.542 nan 8.360 nan 0.000 0.445 236 D N 0.506 120.941 120.400 0.057 0.000 2.708 236 D HA -0.143 4.497 4.640 0.000 0.000 0.236 236 D C -0.302 176.026 176.300 0.046 0.000 1.146 236 D CA 0.557 54.586 54.000 0.047 0.000 0.662 236 D CB -1.158 39.668 40.800 0.045 0.000 1.059 236 D HN 0.086 nan 8.370 nan 0.000 0.428 237 V N 0.812 120.751 119.914 0.042 0.000 2.694 237 V HA 0.023 4.143 4.120 0.000 0.000 0.306 237 V C 0.848 176.958 176.094 0.026 0.000 1.054 237 V CA 0.724 63.040 62.300 0.026 0.000 1.161 237 V CB 1.316 33.139 31.823 -0.000 0.000 0.916 237 V HN 0.190 nan 8.190 nan 0.000 0.490 238 D N 3.518 123.939 120.400 0.036 0.000 2.328 238 D HA 0.345 4.985 4.640 0.000 0.000 0.243 238 D C -0.661 175.710 176.300 0.119 0.000 1.324 238 D CA -0.343 53.709 54.000 0.088 0.000 0.966 238 D CB 1.552 42.434 40.800 0.136 0.000 1.324 238 D HN 0.467 nan 8.370 nan 0.000 0.549 239 V N 1.034 120.926 119.914 -0.037 0.000 2.539 239 V HA 0.796 4.916 4.120 0.000 0.000 0.292 239 V C -0.545 175.512 176.094 -0.063 0.000 1.045 239 V CA -0.421 61.776 62.300 -0.172 0.000 0.945 239 V CB 1.768 33.180 31.823 -0.685 0.000 0.993 239 V HN 0.360 nan 8.190 nan 0.000 0.464 240 Q N 2.387 122.216 119.800 0.049 0.000 2.389 240 Q HA 0.481 4.821 4.340 0.000 0.000 0.277 240 Q C -1.155 175.030 176.000 0.307 0.000 1.082 240 Q CA -0.758 55.123 55.803 0.129 0.000 0.810 240 Q CB 2.244 30.851 28.738 -0.219 0.000 1.374 240 Q HN 1.001 nan 8.270 nan 0.000 0.422 241 Y N 0.054 120.420 120.300 0.109 0.000 2.538 241 Y HA -0.239 4.311 4.550 0.000 0.000 0.028 241 Y C -2.365 173.516 175.900 -0.032 0.000 1.731 241 Y CA 0.092 58.203 58.100 0.018 0.000 1.396 241 Y CB -0.514 37.919 38.460 -0.045 0.000 2.043 241 Y HN 0.405 nan 8.280 nan 0.000 0.259 242 P HA 0.454 nan 4.420 nan 0.000 0.277 242 P C -0.739 176.459 177.300 -0.169 0.000 1.240 242 P CA -0.126 62.740 63.100 -0.390 0.000 0.798 242 P CB 1.814 33.237 31.700 -0.462 0.000 0.979 243 T N -0.081 114.396 114.554 -0.129 0.000 2.977 243 T HA 0.504 4.854 4.350 0.000 0.000 0.345 243 T C 0.669 175.333 174.700 -0.060 0.000 1.562 243 T CA -0.266 61.808 62.100 -0.044 0.000 1.090 243 T CB 0.455 69.338 68.868 0.024 0.000 1.383 243 T HN 0.357 nan 8.240 nan 0.000 0.484 244 G N 1.309 110.085 108.800 -0.040 0.000 3.042 244 G HA2 0.503 4.463 3.960 0.000 0.000 0.212 244 G HA3 0.503 4.463 3.960 0.000 0.000 0.212 244 G C 0.752 175.643 174.900 -0.015 0.000 1.166 244 G CA 0.429 45.508 45.100 -0.036 0.000 0.767 244 G HN 1.087 nan 8.290 nan 0.000 0.546 245 A N 0.590 123.408 122.820 -0.003 0.000 2.406 245 A HA 0.438 4.758 4.320 0.000 0.000 0.243 245 A C 0.219 177.813 177.584 0.017 0.000 1.082 245 A CA -0.280 51.762 52.037 0.009 0.000 0.786 245 A CB 0.297 19.306 19.000 0.014 0.000 1.029 245 A HN 0.268 nan 8.150 nan 0.000 0.495 246 N N 0.252 118.966 118.700 0.023 0.000 2.509 246 N HA 0.260 5.000 4.740 0.000 0.000 0.287 246 N C -0.216 175.323 175.510 0.049 0.000 1.121 246 N CA -0.303 52.765 53.050 0.029 0.000 0.977 246 N CB 1.512 40.008 38.487 0.015 0.000 1.167 246 N HN 0.694 nan 8.380 nan 0.000 0.476 247 I N 1.305 121.910 120.570 0.058 0.000 2.752 247 I HA 0.003 4.173 4.170 0.000 0.000 0.287 247 I C -0.172 175.983 176.117 0.064 0.000 1.188 247 I CA -0.199 61.153 61.300 0.087 0.000 1.427 247 I CB 0.363 38.427 38.000 0.106 0.000 1.365 247 I HN 0.323 nan 8.210 nan 0.000 0.585 248 F N 6.245 126.145 119.950 -0.084 0.000 2.438 248 F HA 0.232 4.759 4.527 0.000 0.000 0.356 248 F C 0.908 176.479 175.800 -0.381 0.000 1.099 248 F CA -0.110 57.761 58.000 -0.214 0.000 1.185 248 F CB 0.823 39.678 39.000 -0.241 0.000 1.115 248 F HN 0.522 nan 8.300 nan 0.000 0.526 249 T N 2.339 116.267 114.554 -1.042 0.000 3.339 249 T HA 0.590 4.940 4.350 0.000 0.000 0.292 249 T C 0.417 174.531 174.700 -0.976 0.000 1.012 249 T CA -0.049 61.554 62.100 -0.827 0.000 0.937 249 T CB -0.568 68.099 68.868 -0.335 0.000 1.164 249 T HN 1.298 nan 8.240 nan 0.000 0.509 250 G N 1.661 109.315 108.800 -1.909 0.000 2.627 250 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 250 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 250 G C -0.310 174.256 174.900 -0.557 0.000 1.331 250 G CA 0.018 44.582 45.100 -0.893 0.000 0.891 250 G HN 0.337 nan 8.290 nan 0.000 0.539 251 N N 0.697 119.310 118.700 -0.145 0.000 3.233 251 N HA 0.221 4.961 4.740 0.000 0.000 0.244 251 N C 0.473 175.953 175.510 -0.050 0.000 1.007 251 N CA 1.479 54.487 53.050 -0.070 0.000 1.103 251 N CB 0.422 38.931 38.487 0.036 0.000 1.573 251 N HN 1.585 nan 8.380 nan 0.000 0.694 252 E N -0.114 120.193 120.200 0.178 0.000 8.070 252 E HA -0.031 4.319 4.350 0.000 0.000 0.467 252 E C -1.501 175.069 176.600 -0.050 0.000 0.799 252 E CA 0.343 56.775 56.400 0.053 0.000 1.432 252 E CB -1.023 28.586 29.700 -0.151 0.000 0.984 252 E HN 0.309 nan 8.360 nan 0.000 0.262 253 A N 3.206 125.891 122.820 -0.226 0.000 2.969 253 A HA 0.418 4.738 4.320 0.000 0.000 0.303 253 A C -1.705 175.767 177.584 -0.187 0.000 1.198 253 A CA -0.243 51.478 52.037 -0.527 0.000 0.819 253 A CB 0.424 18.361 19.000 -1.772 0.000 1.385 253 A HN 0.754 nan 8.150 nan 0.000 0.479 254 Y N 2.953 123.218 120.300 -0.059 0.000 2.841 254 Y HA 0.620 5.170 4.550 0.000 0.000 0.329 254 Y C -0.551 175.361 175.900 0.019 0.000 1.062 254 Y CA -0.671 57.483 58.100 0.090 0.000 1.281 254 Y CB 0.317 39.045 38.460 0.447 0.000 1.147 254 Y HN 0.491 nan 8.280 nan 0.000 0.521 255 I N 6.532 126.998 120.570 -0.173 0.000 2.307 255 I HA 0.288 4.458 4.170 0.000 0.000 0.289 255 I C -0.297 175.666 176.117 -0.257 0.000 1.021 255 I CA -0.537 60.668 61.300 -0.158 0.000 1.224 255 I CB 0.896 38.807 38.000 -0.148 0.000 1.376 255 I HN 0.586 nan 8.210 nan 0.000 0.470 256 K N 3.927 124.211 120.400 -0.194 0.000 1.842 256 K HA -0.049 4.271 4.320 0.000 0.000 0.157 256 K C 0.868 177.397 176.600 -0.119 0.000 1.237 256 K CA 0.140 56.304 56.287 -0.205 0.000 0.351 256 K CB -0.809 31.498 32.500 -0.322 0.000 3.029 256 K HN 0.858 nan 8.250 nan 0.000 0.627 257 G N 0.637 109.425 108.800 -0.019 0.000 2.532 257 G HA2 -0.219 3.741 3.960 0.000 0.000 0.222 257 G HA3 -0.219 3.741 3.960 0.000 0.000 0.222 257 G C 0.338 175.220 174.900 -0.030 0.000 1.102 257 G CA 1.501 46.629 45.100 0.047 0.000 0.742 257 G HN 0.449 nan 8.290 nan 0.000 0.577 258 T N -1.739 112.761 114.554 -0.090 0.000 0.541 258 T HA -0.201 4.149 4.350 0.000 0.000 0.774 258 T C 1.056 175.613 174.700 -0.239 0.000 0.992 258 T CA 0.413 62.392 62.100 -0.202 0.000 4.077 258 T CB -0.888 67.817 68.868 -0.271 0.000 2.303 258 T HN 0.249 nan 8.240 nan 0.000 0.398 259 S N 2.380 117.892 115.700 -0.312 0.000 2.723 259 S HA 0.005 4.475 4.470 0.000 0.000 0.231 259 S C 1.578 176.055 174.600 -0.205 0.000 0.967 259 S CA 1.057 59.153 58.200 -0.174 0.000 0.958 259 S CB -0.458 62.766 63.200 0.039 0.000 0.778 259 S HN 0.734 nan 8.310 nan 0.000 0.537 260 R N -0.330 119.983 120.500 -0.313 0.000 4.023 260 R HA -0.290 4.050 4.340 0.000 0.000 0.368 260 R C 0.850 177.065 176.300 -0.141 0.000 1.187 260 R CA 1.417 57.384 56.100 -0.222 0.000 1.089 260 R CB -2.088 28.138 30.300 -0.124 0.000 1.574 260 R HN 0.709 nan 8.270 nan 0.000 0.564 261 Y N -1.697 118.585 120.300 -0.029 0.000 2.574 261 Y HA 0.042 4.592 4.550 0.000 0.000 0.294 261 Y C 1.417 177.304 175.900 -0.021 0.000 1.142 261 Y CA 0.947 59.034 58.100 -0.023 0.000 1.314 261 Y CB -0.240 38.209 38.460 -0.017 0.000 0.991 261 Y HN 0.009 nan 8.280 nan 0.000 0.555 262 D N 1.120 121.562 120.400 0.070 0.000 2.194 262 D HA 0.024 4.664 4.640 0.000 0.000 0.204 262 D C 1.777 178.090 176.300 0.023 0.000 0.964 262 D CA 1.271 55.327 54.000 0.093 0.000 0.846 262 D CB -0.196 40.591 40.800 -0.022 0.000 0.962 262 D HN 0.476 nan 8.370 nan 0.000 0.490 263 A N 0.373 123.170 122.820 -0.039 0.000 2.223 263 A HA 0.327 4.647 4.320 0.000 0.000 0.222 263 A C 0.816 178.395 177.584 -0.008 0.000 1.317 263 A CA 0.449 52.459 52.037 -0.046 0.000 0.985 263 A CB -0.439 18.509 19.000 -0.087 0.000 0.858 263 A HN 0.108 nan 8.150 nan 0.000 0.496 264 A N -0.334 122.504 122.820 0.029 0.000 3.030 264 A HA 0.478 4.798 4.320 0.000 0.000 0.335 264 A C 0.643 178.253 177.584 0.043 0.000 1.089 264 A CA -0.405 51.654 52.037 0.037 0.000 0.807 264 A CB 0.103 19.138 19.000 0.058 0.000 1.099 264 A HN 0.464 nan 8.150 nan 0.000 0.474 265 Q N 0.829 120.648 119.800 0.032 0.000 2.311 265 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 265 Q C 0.072 176.096 176.000 0.040 0.000 0.954 265 Q CA 0.709 56.534 55.803 0.037 0.000 0.885 265 Q CB -0.196 28.562 28.738 0.033 0.000 0.963 265 Q HN 0.759 nan 8.270 nan 0.000 0.471 266 K N -0.266 120.158 120.400 0.040 0.000 2.914 266 K HA -0.226 4.094 4.320 0.000 0.000 0.253 266 K C -0.016 176.626 176.600 0.070 0.000 0.986 266 K CA 0.389 56.708 56.287 0.052 0.000 0.730 266 K CB -1.336 31.189 32.500 0.040 0.000 1.228 266 K HN 0.287 nan 8.250 nan 0.000 0.483 267 A N 0.746 123.611 122.820 0.074 0.000 3.117 267 A HA 0.053 4.373 4.320 0.000 0.000 0.255 267 A C 0.777 178.430 177.584 0.116 0.000 1.583 267 A CA 0.176 52.255 52.037 0.069 0.000 1.234 267 A CB -0.310 18.720 19.000 0.050 0.000 1.076 267 A HN 0.547 nan 8.150 nan 0.000 0.653 268 H N -1.197 117.875 119.070 0.004 0.000 2.725 268 H HA 0.370 4.926 4.556 0.000 0.000 0.129 268 H C 1.188 176.518 175.328 0.002 0.000 1.173 268 H CA 0.903 56.952 56.048 0.003 0.000 1.137 268 H CB -0.214 29.549 29.762 0.002 0.000 0.808 268 H HN 0.421 nan 8.280 nan 0.000 0.250 269 A N 2.030 125.054 122.820 0.341 0.000 2.523 269 A HA 0.581 4.901 4.320 0.000 0.000 0.251 269 A C 0.713 178.341 177.584 0.073 0.000 1.706 269 A CA 1.320 53.479 52.037 0.204 0.000 0.847 269 A CB -1.207 17.906 19.000 0.189 0.000 1.571 269 A HN 1.470 nan 8.150 nan 0.000 0.625 270 A N 0.000 122.852 122.820 0.054 0.000 2.254 270 A HA 0.000 4.320 4.320 0.000 0.000 0.244 270 A CA 0.000 52.054 52.037 0.028 0.000 0.836 270 A CB 0.000 19.016 19.000 0.027 0.000 0.831 270 A HN 0.000 nan 8.150 nan 0.000 0.486