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 2gk3_1_D DATA FIRST_RESID 8 DATA SEQUENCE LKVLFIGESW HIHXIHSKGY DSFTSSKYEE GATWLLECLR KGGVDIDYXP DATA SEQUENCE AHTVQIAFPE SIDELNRYDV IVISDIGSNT FLLQNETFYQ LKIKPNALES DATA SEQUENCE IKEYVKNGGG LLXIGGYLSF XGIEAKANYK NTVLAEVLPV IXLDGDDRVE DATA SEQUENCE KPEGICAEAV SPEHPVVNGF SDYPVFLGYN QAVARDDADV VLTINNDPLL DATA SEQUENCE VFGEYQQGKT ACFXSDCSPH WGTQQFXSWP FYTDLWVNTL QFIARK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.943 176.870 0.122 0.000 1.165 8 L CA 0.000 54.898 54.840 0.096 0.000 0.813 8 L CB 0.000 42.120 42.059 0.102 0.000 0.961 9 K N 2.964 123.448 120.400 0.140 0.000 2.267 9 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 9 K C -1.229 175.585 176.600 0.357 0.000 1.078 9 K CA -0.140 56.266 56.287 0.197 0.000 0.903 9 K CB 1.144 33.697 32.500 0.088 0.000 1.111 9 K HN 0.258 nan 8.250 nan 0.000 0.475 10 V N 6.061 126.183 119.914 0.348 0.000 2.448 10 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 10 V C -0.388 175.777 176.094 0.118 0.000 1.025 10 V CA -0.995 61.468 62.300 0.272 0.000 0.859 10 V CB 1.634 33.589 31.823 0.221 0.000 0.988 10 V HN 0.692 nan 8.190 nan 0.000 0.431 11 L N 5.506 126.560 121.223 -0.281 0.000 2.260 11 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 11 L C -1.092 175.694 176.870 -0.139 0.000 1.057 11 L CA -0.232 54.265 54.840 -0.571 0.000 0.811 11 L CB 0.607 41.951 42.059 -1.192 0.000 1.184 11 L HN 0.670 nan 8.230 nan 0.000 0.429 12 F N 6.540 126.426 119.950 -0.105 0.000 2.375 12 F HA 0.495 5.022 4.527 -0.000 0.000 0.361 12 F C -0.232 175.564 175.800 -0.007 0.000 1.117 12 F CA -0.642 57.365 58.000 0.012 0.000 1.037 12 F CB 0.819 39.888 39.000 0.114 0.000 1.192 12 F HN 0.244 nan 8.300 nan 0.000 0.452 13 I N 6.278 126.795 120.570 -0.088 0.000 2.377 13 I HA 0.714 4.884 4.170 -0.000 0.000 0.293 13 I C 0.523 176.645 176.117 0.008 0.000 0.987 13 I CA -0.375 60.907 61.300 -0.030 0.000 1.185 13 I CB 1.154 39.189 38.000 0.058 0.000 1.341 13 I HN 0.838 nan 8.210 nan 0.000 0.455 14 G N 4.172 112.993 108.800 0.035 0.000 2.443 14 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 14 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 14 G C -0.122 174.969 174.900 0.319 0.000 1.176 14 G CA -0.510 44.664 45.100 0.124 0.000 1.074 14 G HN 0.611 nan 8.290 nan 0.000 0.577 15 E N -0.852 119.565 120.200 0.362 0.000 2.328 15 E HA -0.181 4.169 4.350 -0.000 0.000 0.233 15 E C 0.464 177.210 176.600 0.243 0.000 1.219 15 E CA 1.867 58.518 56.400 0.419 0.000 0.717 15 E CB -1.967 28.004 29.700 0.452 0.000 1.210 15 E HN 1.879 nan 8.360 nan 0.000 0.381 16 S N -0.983 114.858 115.700 0.236 0.000 2.541 16 S HA 0.804 5.274 4.470 -0.000 0.000 0.280 16 S C -0.865 173.877 174.600 0.236 0.000 1.112 16 S CA -0.650 57.531 58.200 -0.032 0.000 0.925 16 S CB 2.057 65.331 63.200 0.123 0.000 1.067 16 S HN 0.379 nan 8.310 nan 0.000 0.479 17 W N 0.389 121.703 121.300 0.023 0.000 3.296 17 W HA 0.689 5.348 4.660 -0.000 0.000 0.314 17 W C -1.393 175.229 176.519 0.172 0.000 1.238 17 W CA -0.959 56.448 57.345 0.103 0.000 1.193 17 W CB 0.268 29.746 29.460 0.030 0.000 1.383 17 W HN 0.928 nan 8.180 nan 0.000 0.545 18 H N 2.579 121.888 119.070 0.400 0.000 2.504 18 H HA 0.604 5.160 4.556 -0.000 0.000 0.322 18 H C -0.679 174.833 175.328 0.307 0.000 1.055 18 H CA -0.617 55.629 56.048 0.330 0.000 1.231 18 H CB 0.889 30.804 29.762 0.254 0.000 1.417 18 H HN 0.533 nan 8.280 nan 0.000 0.472 19 I N 5.203 125.745 120.570 -0.047 0.000 2.331 19 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 19 I C 0.058 176.143 176.117 -0.053 0.000 0.998 19 I CA -0.498 60.816 61.300 0.024 0.000 1.267 19 I CB 0.913 38.942 38.000 0.048 0.000 1.386 19 I HN 0.703 nan 8.210 nan 0.000 0.476 23 H N 4.497 123.247 119.070 -0.532 0.000 2.690 23 H HA 0.404 4.960 4.556 -0.000 0.000 0.289 23 H C -0.468 174.661 175.328 -0.332 0.000 1.089 23 H CA -0.502 55.237 56.048 -0.514 0.000 1.299 23 H CB 1.554 30.755 29.762 -0.937 0.000 1.405 23 H HN 0.357 nan 8.280 nan 0.000 0.463 24 S N 3.704 119.356 115.700 -0.081 0.000 2.438 24 S HA 0.210 4.680 4.470 -0.000 0.000 0.293 24 S C 0.259 174.875 174.600 0.027 0.000 1.141 24 S CA -0.755 57.428 58.200 -0.029 0.000 1.080 24 S CB 0.716 63.885 63.200 -0.051 0.000 0.978 24 S HN 0.534 nan 8.310 nan 0.000 0.479 25 K N 2.816 123.260 120.400 0.074 0.000 2.530 25 K HA 0.529 4.849 4.320 -0.000 0.000 0.230 25 K C 0.825 177.483 176.600 0.097 0.000 1.002 25 K CA -0.459 55.885 56.287 0.096 0.000 1.014 25 K CB 1.207 33.792 32.500 0.143 0.000 1.286 25 K HN 0.834 nan 8.250 nan 0.000 0.480 26 G N 2.062 110.908 108.800 0.076 0.000 2.561 26 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.289 26 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.289 26 G C 0.529 175.497 174.900 0.113 0.000 1.169 26 G CA 0.649 45.806 45.100 0.096 0.000 0.980 26 G HN 0.612 nan 8.290 nan 0.000 0.550 27 Y N 2.629 122.948 120.300 0.031 0.000 2.224 27 Y HA 0.119 4.669 4.550 -0.000 0.000 0.289 27 Y C 1.497 177.420 175.900 0.038 0.000 1.146 27 Y CA 2.072 60.190 58.100 0.030 0.000 1.182 27 Y CB 0.085 38.562 38.460 0.028 0.000 0.983 27 Y HN 0.472 nan 8.280 nan 0.000 0.524 28 D N -0.232 120.270 120.400 0.171 0.000 2.332 28 D HA 0.343 4.983 4.640 -0.000 0.000 0.252 28 D C -0.563 175.786 176.300 0.081 0.000 1.050 28 D CA 0.158 54.242 54.000 0.140 0.000 0.970 28 D CB 1.706 42.631 40.800 0.210 0.000 1.141 28 D HN 0.156 nan 8.370 nan 0.000 0.485 29 S N -0.387 115.368 115.700 0.090 0.000 2.556 29 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 29 S C -0.831 173.878 174.600 0.182 0.000 1.135 29 S CA -1.056 57.199 58.200 0.092 0.000 0.858 29 S CB 1.300 64.486 63.200 -0.023 0.000 1.114 29 S HN 0.471 nan 8.310 nan 0.000 0.468 30 F N -0.592 119.397 119.950 0.066 0.000 2.593 30 F HA 0.923 5.450 4.527 -0.000 0.000 0.320 30 F C -0.270 175.604 175.800 0.125 0.000 1.060 30 F CA -0.704 57.333 58.000 0.061 0.000 0.940 30 F CB 1.471 40.476 39.000 0.007 0.000 1.268 30 F HN 0.762 nan 8.300 nan 0.000 0.475 31 T N -0.484 114.165 114.554 0.158 0.000 2.885 31 T HA 0.749 5.099 4.350 -0.000 0.000 0.285 31 T C -0.766 174.048 174.700 0.190 0.000 1.019 31 T CA -0.421 61.710 62.100 0.052 0.000 1.010 31 T CB 1.360 70.266 68.868 0.065 0.000 1.022 31 T HN 1.138 nan 8.240 nan 0.000 0.466 32 S N 1.306 117.093 115.700 0.145 0.000 2.536 32 S HA 0.782 5.252 4.470 -0.000 0.000 0.287 32 S C -0.743 173.921 174.600 0.108 0.000 1.101 32 S CA -0.800 57.513 58.200 0.189 0.000 0.950 32 S CB 1.788 65.150 63.200 0.270 0.000 1.056 32 S HN 0.771 nan 8.310 nan 0.000 0.481 33 S N 1.203 116.990 115.700 0.145 0.000 2.542 33 S HA 0.742 5.212 4.470 -0.000 0.000 0.293 33 S C -1.008 173.599 174.600 0.012 0.000 1.089 33 S CA -0.825 57.445 58.200 0.117 0.000 0.961 33 S CB 1.630 65.041 63.200 0.351 0.000 1.062 33 S HN 0.782 nan 8.310 nan 0.000 0.483 34 K N 1.378 121.652 120.400 -0.209 0.000 2.502 34 K HA 0.461 4.781 4.320 -0.000 0.000 0.257 34 K C -2.186 174.338 176.600 -0.125 0.000 0.938 34 K CA -0.668 55.562 56.287 -0.096 0.000 0.819 34 K CB 1.790 34.266 32.500 -0.042 0.000 1.333 34 K HN 0.637 nan 8.250 nan 0.000 0.434 35 Y N 1.961 122.207 120.300 -0.090 0.000 2.409 35 Y HA 0.432 4.982 4.550 -0.000 0.000 0.343 35 Y C -1.125 174.669 175.900 -0.178 0.000 0.973 35 Y CA -0.367 57.688 58.100 -0.074 0.000 1.064 35 Y CB 1.658 40.133 38.460 0.024 0.000 1.207 35 Y HN 0.595 nan 8.280 nan 0.000 0.452 36 E N 3.780 123.268 120.200 -1.188 0.000 2.369 36 E HA 0.358 4.708 4.350 -0.000 0.000 0.270 36 E C -1.498 174.115 176.600 -1.645 0.000 0.909 36 E CA -1.140 54.522 56.400 -1.230 0.000 0.775 36 E CB 2.643 31.770 29.700 -0.955 0.000 1.270 36 E HN 0.632 nan 8.360 nan 0.000 0.445 37 E N -0.233 119.331 120.200 -1.060 0.000 2.222 37 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 37 E C -0.098 176.137 176.600 -0.607 0.000 0.884 37 E CA -0.493 55.432 56.400 -0.792 0.000 0.764 37 E CB 1.776 31.214 29.700 -0.437 0.000 1.169 37 E HN 0.671 nan 8.360 nan 0.000 0.413 38 G N 1.235 109.796 108.800 -0.398 0.000 3.159 38 G HA2 0.219 4.179 3.960 -0.000 0.000 0.232 38 G HA3 0.219 4.179 3.960 -0.000 0.000 0.232 38 G C 0.566 175.522 174.900 0.093 0.000 1.116 38 G CA 0.044 45.187 45.100 0.072 0.000 0.767 38 G HN 0.466 nan 8.290 nan 0.000 0.547 39 A N 0.409 123.186 122.820 -0.071 0.000 2.842 39 A HA 0.484 4.804 4.320 -0.000 0.000 0.298 39 A C 1.732 179.227 177.584 -0.149 0.000 1.293 39 A CA 0.416 52.393 52.037 -0.100 0.000 0.959 39 A CB -0.354 18.494 19.000 -0.253 0.000 1.119 39 A HN 0.088 nan 8.150 nan 0.000 0.564 40 T N -0.700 113.817 114.554 -0.062 0.000 2.580 40 T HA -0.236 4.113 4.350 -0.000 0.000 0.265 40 T C 1.599 176.323 174.700 0.041 0.000 1.063 40 T CA 1.644 63.719 62.100 -0.041 0.000 1.170 40 T CB -0.343 68.528 68.868 0.004 0.000 0.863 40 T HN 0.806 nan 8.240 nan 0.000 0.418 41 W N 1.625 122.861 121.300 -0.107 0.000 2.465 41 W HA 0.001 4.661 4.660 -0.000 0.000 0.268 41 W C 1.865 178.354 176.519 -0.050 0.000 1.242 41 W CA 0.314 57.594 57.345 -0.108 0.000 1.248 41 W CB -0.176 29.180 29.460 -0.174 0.000 1.118 41 W HN 0.185 nan 8.180 nan 0.000 0.587 42 L N 0.772 121.936 121.223 -0.098 0.000 2.049 42 L HA -0.151 4.189 4.340 -0.000 0.000 0.203 42 L C 2.249 178.922 176.870 -0.328 0.000 1.074 42 L CA 1.351 56.046 54.840 -0.242 0.000 0.749 42 L CB -1.002 40.877 42.059 -0.299 0.000 0.907 42 L HN -0.039 nan 8.230 nan 0.000 0.439 43 L N -0.098 120.911 121.223 -0.357 0.000 2.201 43 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 43 L C 2.490 179.207 176.870 -0.255 0.000 1.105 43 L CA 0.965 55.586 54.840 -0.364 0.000 0.775 43 L CB -0.368 41.414 42.059 -0.462 0.000 0.913 43 L HN 0.400 nan 8.230 nan 0.000 0.440 44 E N -0.297 119.759 120.200 -0.240 0.000 2.046 44 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 44 E C 2.362 178.792 176.600 -0.284 0.000 0.982 44 E CA 1.374 57.650 56.400 -0.206 0.000 0.800 44 E CB 0.011 29.636 29.700 -0.125 0.000 0.756 44 E HN 0.497 nan 8.360 nan 0.000 0.449 45 C N 0.708 119.729 119.300 -0.464 0.000 2.403 45 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 45 C C 2.588 177.453 174.990 -0.208 0.000 1.248 45 C CA 0.583 59.339 59.018 -0.435 0.000 1.762 45 C CB -0.931 26.497 27.740 -0.521 0.000 2.014 45 C HN 0.469 nan 8.230 nan 0.000 0.486 46 L N -0.325 120.796 121.223 -0.170 0.000 2.109 46 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 46 L C 2.813 179.650 176.870 -0.055 0.000 1.086 46 L CA 1.327 56.121 54.840 -0.075 0.000 0.760 46 L CB -0.580 41.444 42.059 -0.058 0.000 0.910 46 L HN 0.293 nan 8.230 nan 0.000 0.437 47 R N 0.279 120.728 120.500 -0.084 0.000 2.092 47 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 47 R C 2.005 178.280 176.300 -0.042 0.000 1.119 47 R CA 1.090 57.158 56.100 -0.054 0.000 0.970 47 R CB -0.017 30.244 30.300 -0.065 0.000 0.864 47 R HN 0.266 nan 8.270 nan 0.000 0.440 48 K N -0.663 119.698 120.400 -0.065 0.000 2.487 48 K HA 0.045 4.365 4.320 -0.000 0.000 0.192 48 K C 1.359 177.937 176.600 -0.035 0.000 1.027 48 K CA 0.769 57.026 56.287 -0.050 0.000 1.054 48 K CB 0.589 33.047 32.500 -0.070 0.000 0.824 48 K HN 0.228 nan 8.250 nan 0.000 0.510 49 G N -0.093 108.690 108.800 -0.029 0.000 3.126 49 G HA2 0.212 4.172 3.960 -0.000 0.000 0.224 49 G HA3 0.212 4.172 3.960 -0.000 0.000 0.224 49 G C 0.798 175.710 174.900 0.019 0.000 1.142 49 G CA 0.239 45.337 45.100 -0.003 0.000 0.759 49 G HN 0.310 nan 8.290 nan 0.000 0.550 50 G N -0.890 107.919 108.800 0.015 0.000 2.176 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 50 G C 0.214 175.139 174.900 0.042 0.000 0.986 50 G CA 0.047 45.163 45.100 0.027 0.000 0.643 50 G HN 0.672 nan 8.290 nan 0.000 0.522 51 V N 0.824 120.766 119.914 0.047 0.000 2.583 51 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 51 V C 0.372 176.504 176.094 0.063 0.000 1.051 51 V CA -0.066 62.276 62.300 0.069 0.000 1.010 51 V CB 1.645 33.520 31.823 0.086 0.000 0.988 51 V HN 0.318 nan 8.190 nan 0.000 0.478 52 D N 4.247 124.697 120.400 0.085 0.000 2.411 52 D HA 0.323 4.963 4.640 -0.000 0.000 0.225 52 D C -0.400 175.978 176.300 0.130 0.000 1.156 52 D CA -0.275 53.779 54.000 0.090 0.000 0.874 52 D CB 0.411 41.264 40.800 0.088 0.000 1.034 52 D HN 0.251 nan 8.370 nan 0.000 0.502 53 I N 3.254 123.889 120.570 0.108 0.000 2.315 53 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 53 I C -0.220 175.993 176.117 0.159 0.000 1.006 53 I CA -0.613 60.768 61.300 0.136 0.000 1.265 53 I CB 1.199 39.240 38.000 0.069 0.000 1.387 53 I HN 0.284 nan 8.210 nan 0.000 0.475 54 D N 6.602 127.125 120.400 0.205 0.000 2.347 54 D HA 0.190 4.830 4.640 -0.000 0.000 0.235 54 D C -0.055 176.342 176.300 0.163 0.000 1.149 54 D CA -0.043 54.068 54.000 0.185 0.000 0.850 54 D CB 0.751 41.702 40.800 0.251 0.000 1.061 54 D HN 0.305 nan 8.370 nan 0.000 0.487 58 A N 0.884 123.560 122.820 -0.240 0.000 1.929 58 A HA -0.327 3.993 4.320 -0.000 0.000 0.221 58 A C 1.812 179.299 177.584 -0.163 0.000 1.211 58 A CA 2.872 54.805 52.037 -0.173 0.000 0.657 58 A CB -1.512 17.473 19.000 -0.025 0.000 0.827 58 A HN 0.925 nan 8.150 nan 0.000 0.462 59 H N -2.118 116.948 119.070 -0.007 0.000 2.491 59 H HA 0.040 4.596 4.556 -0.000 0.000 0.290 59 H C 1.689 176.997 175.328 -0.033 0.000 1.050 59 H CA 1.532 57.569 56.048 -0.018 0.000 1.309 59 H CB -1.158 28.598 29.762 -0.010 0.000 1.392 59 H HN 0.314 nan 8.280 nan 0.000 0.554 60 T N 0.343 114.789 114.554 -0.180 0.000 2.904 60 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 60 T C 2.171 176.861 174.700 -0.017 0.000 1.059 60 T CA 1.032 63.090 62.100 -0.070 0.000 1.137 60 T CB -0.295 68.478 68.868 -0.159 0.000 0.879 60 T HN 0.220 nan 8.240 nan 0.000 0.467 61 V N 1.899 121.777 119.914 -0.060 0.000 2.343 61 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 61 V C 2.586 178.693 176.094 0.022 0.000 1.051 61 V CA 1.639 63.940 62.300 0.003 0.000 1.036 61 V CB -0.675 30.983 31.823 -0.277 0.000 0.654 61 V HN 0.546 nan 8.190 nan 0.000 0.451 62 Q N -0.736 119.057 119.800 -0.013 0.000 2.226 62 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 62 Q C 2.051 178.096 176.000 0.076 0.000 0.975 62 Q CA 1.611 57.431 55.803 0.029 0.000 0.866 62 Q CB -0.079 28.687 28.738 0.047 0.000 0.915 62 Q HN 0.639 nan 8.270 nan 0.000 0.440 63 I N -1.763 118.854 120.570 0.078 0.000 3.445 63 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 63 I C 0.998 177.163 176.117 0.080 0.000 1.198 63 I CA 0.322 61.667 61.300 0.076 0.000 1.417 63 I CB 0.667 38.705 38.000 0.063 0.000 1.205 63 I HN -0.089 nan 8.210 nan 0.000 0.448 64 A N 0.302 123.174 122.820 0.087 0.000 2.897 64 A HA 0.311 4.631 4.320 -0.000 0.000 0.230 64 A C -0.416 177.219 177.584 0.085 0.000 0.896 64 A CA -0.439 51.642 52.037 0.073 0.000 1.114 64 A CB -0.491 18.531 19.000 0.036 0.000 1.230 64 A HN 0.163 nan 8.150 nan 0.000 0.481 65 F N 1.873 121.833 119.950 0.017 0.000 2.538 65 F HA 0.441 4.968 4.527 -0.000 0.000 0.371 65 F C -2.072 173.756 175.800 0.047 0.000 1.087 65 F CA -1.500 56.520 58.000 0.034 0.000 1.250 65 F CB 0.554 39.594 39.000 0.066 0.000 1.110 65 F HN 0.137 nan 8.300 nan 0.000 0.570 66 P HA -0.031 nan 4.420 nan 0.000 0.261 66 P C -0.049 177.192 177.300 -0.098 0.000 1.183 66 P CA 0.476 63.380 63.100 -0.325 0.000 0.761 66 P CB 0.452 31.895 31.700 -0.428 0.000 0.785 67 E N 0.281 120.494 120.200 0.021 0.000 2.435 67 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 67 E C 0.320 176.968 176.600 0.080 0.000 1.029 67 E CA 0.603 57.059 56.400 0.093 0.000 0.865 67 E CB 0.344 30.091 29.700 0.078 0.000 0.833 67 E HN 0.296 nan 8.360 nan 0.000 0.510 68 S N -0.242 115.484 115.700 0.043 0.000 2.549 68 S HA 0.242 4.712 4.470 -0.000 0.000 0.280 68 S C 0.526 175.157 174.600 0.051 0.000 1.109 68 S CA -0.738 57.494 58.200 0.054 0.000 0.905 68 S CB 1.352 64.579 63.200 0.044 0.000 1.081 68 S HN 0.110 nan 8.310 nan 0.000 0.477 69 I N 2.443 123.061 120.570 0.080 0.000 2.454 69 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 69 I C 1.082 177.261 176.117 0.103 0.000 1.156 69 I CA 1.692 63.058 61.300 0.111 0.000 1.433 69 I CB -0.463 37.615 38.000 0.130 0.000 1.082 69 I HN 0.738 nan 8.210 nan 0.000 0.432 70 D N 0.925 121.365 120.400 0.066 0.000 2.133 70 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 70 D C 1.982 178.304 176.300 0.037 0.000 0.997 70 D CA 1.497 55.526 54.000 0.048 0.000 0.840 70 D CB 0.013 40.829 40.800 0.027 0.000 0.947 70 D HN 0.455 nan 8.370 nan 0.000 0.452 71 E N -0.364 119.849 120.200 0.022 0.000 2.150 71 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 71 E C 2.017 178.647 176.600 0.050 0.000 0.985 71 E CA 0.496 56.898 56.400 0.003 0.000 0.814 71 E CB 0.025 29.709 29.700 -0.026 0.000 0.752 71 E HN 0.322 nan 8.360 nan 0.000 0.466 72 L N 0.752 122.026 121.223 0.085 0.000 2.209 72 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 72 L C 1.786 178.854 176.870 0.330 0.000 1.094 72 L CA 0.284 55.220 54.840 0.160 0.000 0.790 72 L CB -0.283 41.782 42.059 0.011 0.000 0.932 72 L HN 0.089 nan 8.230 nan 0.000 0.447 73 N N 1.104 119.969 118.700 0.276 0.000 2.258 73 N HA -0.200 4.540 4.740 -0.000 0.000 0.187 73 N C 1.821 177.412 175.510 0.135 0.000 1.012 73 N CA 1.064 54.260 53.050 0.244 0.000 0.870 73 N CB -0.284 38.278 38.487 0.126 0.000 0.977 73 N HN 0.449 nan 8.380 nan 0.000 0.434 74 R N -0.480 120.011 120.500 -0.016 0.000 2.237 74 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 74 R C -0.133 176.040 176.300 -0.211 0.000 1.080 74 R CA 0.495 56.488 56.100 -0.179 0.000 0.995 74 R CB -0.457 29.638 30.300 -0.342 0.000 0.875 74 R HN 0.144 nan 8.270 nan 0.000 0.462 75 Y N 1.645 122.039 120.300 0.157 0.000 2.299 75 Y HA 0.132 4.682 4.550 -0.000 0.000 0.326 75 Y C 0.927 176.981 175.900 0.257 0.000 1.164 75 Y CA -0.719 57.485 58.100 0.173 0.000 1.234 75 Y CB 1.250 39.769 38.460 0.098 0.000 1.219 75 Y HN -0.095 nan 8.280 nan 0.000 0.497 76 D N 1.042 121.650 120.400 0.346 0.000 2.213 76 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 76 D C -0.279 176.202 176.300 0.301 0.000 0.961 76 D CA 1.059 55.211 54.000 0.253 0.000 0.853 76 D CB 0.415 41.317 40.800 0.170 0.000 0.967 76 D HN 0.178 nan 8.370 nan 0.000 0.496 77 V N 1.200 121.316 119.914 0.337 0.000 2.841 77 V HA 0.369 4.489 4.120 -0.000 0.000 0.310 77 V C -0.347 175.872 176.094 0.208 0.000 1.090 77 V CA -0.832 61.649 62.300 0.301 0.000 0.930 77 V CB 2.984 34.946 31.823 0.231 0.000 1.014 77 V HN -0.122 nan 8.190 nan 0.000 0.425 78 I N 3.512 124.165 120.570 0.137 0.000 2.354 78 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 78 I C -0.679 175.400 176.117 -0.063 0.000 0.989 78 I CA -0.825 60.424 61.300 -0.085 0.000 1.188 78 I CB 1.953 39.787 38.000 -0.278 0.000 1.342 78 I HN 0.293 nan 8.210 nan 0.000 0.457 79 V N 7.518 127.341 119.914 -0.151 0.000 2.435 79 V HA 0.484 4.604 4.120 -0.000 0.000 0.290 79 V C -0.059 175.797 176.094 -0.396 0.000 1.030 79 V CA -0.488 61.645 62.300 -0.279 0.000 0.881 79 V CB 1.931 33.499 31.823 -0.424 0.000 0.983 79 V HN 0.476 nan 8.190 nan 0.000 0.445 80 I N 3.603 123.984 120.570 -0.315 0.000 2.410 80 I HA 0.544 4.714 4.170 -0.000 0.000 0.286 80 I C -0.259 175.718 176.117 -0.233 0.000 1.009 80 I CA -0.057 61.110 61.300 -0.223 0.000 1.111 80 I CB 1.927 39.831 38.000 -0.160 0.000 1.262 80 I HN 0.616 nan 8.210 nan 0.000 0.443 81 S N 4.750 120.347 115.700 -0.171 0.000 2.677 81 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 81 S C -0.382 174.273 174.600 0.091 0.000 1.159 81 S CA -0.412 57.765 58.200 -0.038 0.000 1.001 81 S CB 0.779 63.968 63.200 -0.018 0.000 1.032 81 S HN 0.725 nan 8.310 nan 0.000 0.487 82 D N 1.967 122.429 120.400 0.105 0.000 2.708 82 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 82 D C -0.530 175.853 176.300 0.138 0.000 1.146 82 D CA 1.454 55.533 54.000 0.132 0.000 0.662 82 D CB -0.914 39.979 40.800 0.155 0.000 1.059 82 D HN 0.679 nan 8.370 nan 0.000 0.428 83 I N -0.746 119.905 120.570 0.134 0.000 2.607 83 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 83 I C 0.324 176.564 176.117 0.205 0.000 1.129 83 I CA -0.571 60.791 61.300 0.104 0.000 1.042 83 I CB 1.673 39.678 38.000 0.007 0.000 1.242 83 I HN -0.010 nan 8.210 nan 0.000 0.421 84 G N 3.306 112.158 108.800 0.086 0.000 2.451 84 G HA2 0.316 4.276 3.960 -0.000 0.000 0.303 84 G HA3 0.316 4.276 3.960 -0.000 0.000 0.303 84 G C 0.898 175.722 174.900 -0.126 0.000 1.166 84 G CA 0.113 45.212 45.100 -0.001 0.000 0.884 84 G HN 0.837 nan 8.290 nan 0.000 0.514 85 S N 1.113 116.422 115.700 -0.652 0.000 2.387 85 S HA -0.228 4.242 4.470 -0.000 0.000 0.230 85 S C 1.884 176.378 174.600 -0.177 0.000 1.035 85 S CA 1.460 59.365 58.200 -0.491 0.000 1.014 85 S CB -0.322 62.376 63.200 -0.837 0.000 0.836 85 S HN 0.555 nan 8.310 nan 0.000 0.466 86 N N 1.626 120.197 118.700 -0.214 0.000 2.205 86 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 86 N C 1.694 177.096 175.510 -0.180 0.000 1.015 86 N CA 1.742 54.680 53.050 -0.186 0.000 0.862 86 N CB -1.028 37.337 38.487 -0.203 0.000 0.986 86 N HN 0.571 nan 8.380 nan 0.000 0.429 87 T N 0.502 114.940 114.554 -0.193 0.000 2.737 87 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 87 T C 1.739 176.256 174.700 -0.306 0.000 1.038 87 T CA 0.851 62.793 62.100 -0.263 0.000 1.144 87 T CB -0.368 68.300 68.868 -0.333 0.000 0.866 87 T HN 0.173 nan 8.240 nan 0.000 0.434 88 F N 0.853 120.688 119.950 -0.191 0.000 2.134 88 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 88 F C 2.072 177.736 175.800 -0.226 0.000 1.097 88 F CA 0.809 58.640 58.000 -0.282 0.000 1.264 88 F CB -0.387 38.430 39.000 -0.305 0.000 1.001 88 F HN 0.059 nan 8.300 nan 0.000 0.479 89 L N -0.746 120.479 121.223 0.004 0.000 2.270 89 L HA 0.008 4.347 4.340 -0.000 0.000 0.210 89 L C 0.668 177.510 176.870 -0.046 0.000 1.104 89 L CA 0.568 55.389 54.840 -0.030 0.000 0.804 89 L CB -0.082 41.947 42.059 -0.050 0.000 0.937 89 L HN 0.066 nan 8.230 nan 0.000 0.450 90 L N 0.429 121.596 121.223 -0.093 0.000 2.843 90 L HA 0.268 4.608 4.340 -0.000 0.000 0.234 90 L C -0.159 176.672 176.870 -0.065 0.000 1.264 90 L CA -0.291 54.483 54.840 -0.111 0.000 1.052 90 L CB 0.276 42.149 42.059 -0.310 0.000 1.372 90 L HN 0.184 nan 8.230 nan 0.000 0.466 91 Q N 0.101 119.900 119.800 -0.002 0.000 2.421 91 Q HA 0.059 4.399 4.340 -0.000 0.000 0.255 91 Q C 0.785 176.856 176.000 0.119 0.000 1.013 91 Q CA -0.346 55.483 55.803 0.044 0.000 0.895 91 Q CB 0.963 29.737 28.738 0.060 0.000 1.271 91 Q HN 0.331 nan 8.270 nan 0.000 0.460 92 N N 1.634 120.441 118.700 0.179 0.000 2.091 92 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 92 N C 1.090 176.767 175.510 0.279 0.000 1.021 92 N CA 1.513 54.761 53.050 0.329 0.000 0.862 92 N CB -0.024 38.621 38.487 0.263 0.000 1.018 92 N HN 0.562 nan 8.380 nan 0.000 0.429 93 E N -0.266 120.034 120.200 0.166 0.000 2.110 93 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 93 E C 1.623 178.281 176.600 0.096 0.000 0.988 93 E CA 1.285 57.759 56.400 0.122 0.000 0.804 93 E CB -0.031 29.724 29.700 0.092 0.000 0.745 93 E HN 0.381 nan 8.360 nan 0.000 0.458 94 T N 0.464 115.073 114.554 0.093 0.000 2.698 94 T HA -0.124 4.226 4.350 -0.000 0.000 0.260 94 T C 1.463 176.194 174.700 0.051 0.000 1.044 94 T CA 0.908 63.050 62.100 0.070 0.000 1.149 94 T CB -0.335 68.577 68.868 0.073 0.000 0.864 94 T HN 0.113 nan 8.240 nan 0.000 0.419 95 F N 0.333 120.177 119.950 -0.175 0.000 2.293 95 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 95 F C 1.495 176.977 175.800 -0.530 0.000 1.089 95 F CA 0.605 58.360 58.000 -0.409 0.000 1.377 95 F CB -0.032 38.606 39.000 -0.604 0.000 1.051 95 F HN 0.205 nan 8.300 nan 0.000 0.511 96 Y N -1.483 118.832 120.300 0.025 0.000 2.581 96 Y HA 0.178 4.728 4.550 -0.000 0.000 0.271 96 Y C 1.854 177.727 175.900 -0.044 0.000 1.100 96 Y CA 0.125 58.191 58.100 -0.057 0.000 1.281 96 Y CB -0.519 37.945 38.460 0.006 0.000 1.237 96 Y HN -0.074 nan 8.280 nan 0.000 0.514 97 Q N 0.769 120.648 119.800 0.132 0.000 2.320 97 Q HA 0.244 4.584 4.340 -0.000 0.000 0.201 97 Q C 0.092 176.113 176.000 0.034 0.000 0.910 97 Q CA 0.146 55.997 55.803 0.080 0.000 0.946 97 Q CB 0.264 29.054 28.738 0.087 0.000 1.062 97 Q HN 0.444 nan 8.270 nan 0.000 0.503 98 L N 0.168 121.395 121.223 0.007 0.000 4.040 98 L HA -0.267 4.073 4.340 -0.000 0.000 0.410 98 L C -0.579 176.296 176.870 0.009 0.000 1.187 98 L CA 0.650 55.485 54.840 -0.008 0.000 0.956 98 L CB -1.492 40.560 42.059 -0.013 0.000 2.022 98 L HN 0.127 nan 8.230 nan 0.000 0.897 99 K N 0.959 121.373 120.400 0.023 0.000 2.118 99 K HA 0.646 4.966 4.320 -0.000 0.000 0.267 99 K C 0.251 176.868 176.600 0.030 0.000 0.991 99 K CA -0.663 55.642 56.287 0.029 0.000 0.916 99 K CB 1.787 34.312 32.500 0.042 0.000 1.041 99 K HN 0.106 nan 8.250 nan 0.000 0.455 100 I N 1.865 122.452 120.570 0.029 0.000 2.395 100 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 100 I C 0.204 176.346 176.117 0.041 0.000 1.023 100 I CA -0.438 60.881 61.300 0.031 0.000 1.350 100 I CB 0.763 38.779 38.000 0.026 0.000 1.409 100 I HN 0.337 nan 8.210 nan 0.000 0.507 101 K N 6.971 127.399 120.400 0.047 0.000 2.502 101 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 101 K C -2.720 173.919 176.600 0.065 0.000 0.938 101 K CA -1.428 54.896 56.287 0.061 0.000 0.819 101 K CB 1.634 34.174 32.500 0.067 0.000 1.333 101 K HN 0.178 nan 8.250 nan 0.000 0.434 102 P HA 0.159 nan 4.420 nan 0.000 0.271 102 P C -1.069 176.287 177.300 0.093 0.000 1.216 102 P CA -0.448 62.705 63.100 0.088 0.000 0.776 102 P CB 0.449 32.213 31.700 0.107 0.000 0.881 103 N N 1.892 120.634 118.700 0.070 0.000 2.399 103 N HA 0.069 4.809 4.740 -0.000 0.000 0.259 103 N C 1.183 176.718 175.510 0.043 0.000 1.160 103 N CA 0.101 53.176 53.050 0.042 0.000 0.946 103 N CB 0.761 39.265 38.487 0.028 0.000 1.156 103 N HN 0.402 nan 8.380 nan 0.000 0.489 104 A N 4.892 127.704 122.820 -0.013 0.000 1.986 104 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 104 A C 2.133 179.605 177.584 -0.187 0.000 1.171 104 A CA 1.145 53.088 52.037 -0.157 0.000 0.640 104 A CB -0.258 18.349 19.000 -0.655 0.000 0.811 104 A HN 0.760 nan 8.150 nan 0.000 0.451 105 L N -1.096 120.028 121.223 -0.165 0.000 2.131 105 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 105 L C 2.568 179.396 176.870 -0.069 0.000 1.087 105 L CA 0.812 55.542 54.840 -0.183 0.000 0.767 105 L CB -0.530 41.444 42.059 -0.141 0.000 0.917 105 L HN 0.321 nan 8.230 nan 0.000 0.441 106 E N 0.176 120.370 120.200 -0.011 0.000 2.085 106 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 106 E C 2.340 178.985 176.600 0.074 0.000 0.994 106 E CA 1.335 57.757 56.400 0.035 0.000 0.801 106 E CB -0.186 29.542 29.700 0.046 0.000 0.743 106 E HN 0.341 nan 8.360 nan 0.000 0.453 107 S N 1.061 116.822 115.700 0.101 0.000 2.359 107 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 107 S C 2.164 176.872 174.600 0.180 0.000 1.039 107 S CA 1.120 59.421 58.200 0.168 0.000 1.042 107 S CB -0.302 63.063 63.200 0.274 0.000 0.915 107 S HN 0.207 nan 8.310 nan 0.000 0.439 108 I N 1.322 121.963 120.570 0.118 0.000 2.226 108 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 108 I C 2.573 178.781 176.117 0.152 0.000 1.100 108 I CA 1.152 62.511 61.300 0.097 0.000 1.374 108 I CB -0.303 37.639 38.000 -0.096 0.000 1.057 108 I HN 0.232 nan 8.210 nan 0.000 0.413 109 K N 0.842 121.286 120.400 0.072 0.000 2.009 109 K HA -0.240 4.079 4.320 -0.000 0.000 0.210 109 K C 2.073 178.783 176.600 0.184 0.000 1.049 109 K CA 1.664 58.001 56.287 0.083 0.000 0.929 109 K CB -0.022 32.509 32.500 0.051 0.000 0.714 109 K HN 0.175 nan 8.250 nan 0.000 0.440 110 E N 0.041 120.342 120.200 0.169 0.000 2.085 110 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 110 E C 1.788 178.488 176.600 0.166 0.000 0.994 110 E CA 1.132 57.626 56.400 0.157 0.000 0.801 110 E CB -0.666 29.113 29.700 0.131 0.000 0.743 110 E HN 0.459 nan 8.360 nan 0.000 0.453 111 Y N 1.459 121.812 120.300 0.088 0.000 2.114 111 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 111 Y C 2.190 178.146 175.900 0.094 0.000 1.165 111 Y CA 1.803 59.955 58.100 0.087 0.000 1.148 111 Y CB -0.315 38.199 38.460 0.091 0.000 0.972 111 Y HN -0.142 nan 8.280 nan 0.000 0.504 112 V N 0.803 120.767 119.914 0.083 0.000 2.358 112 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 112 V C 2.275 178.409 176.094 0.065 0.000 1.047 112 V CA 2.166 64.481 62.300 0.026 0.000 1.035 112 V CB -0.670 31.260 31.823 0.179 0.000 0.658 112 V HN 0.326 nan 8.190 nan 0.000 0.452 113 K N 0.600 121.094 120.400 0.156 0.000 2.113 113 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 113 K C 1.360 177.944 176.600 -0.027 0.000 1.047 113 K CA 1.573 57.896 56.287 0.060 0.000 0.928 113 K CB -0.244 32.295 32.500 0.064 0.000 0.716 113 K HN 0.467 nan 8.250 nan 0.000 0.446 114 N N -0.639 118.032 118.700 -0.048 0.000 2.295 114 N HA 0.040 4.780 4.740 -0.000 0.000 0.221 114 N C 0.658 176.095 175.510 -0.122 0.000 1.129 114 N CA 0.783 53.791 53.050 -0.071 0.000 0.836 114 N CB 1.517 39.980 38.487 -0.041 0.000 1.040 114 N HN 0.428 nan 8.380 nan 0.000 0.494 115 G N -0.358 108.351 108.800 -0.151 0.000 2.316 115 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.203 115 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.203 115 G C 0.489 175.251 174.900 -0.229 0.000 0.999 115 G CA -0.302 44.706 45.100 -0.154 0.000 0.649 115 G HN 0.492 nan 8.290 nan 0.000 0.489 116 G N 0.902 109.392 108.800 -0.517 0.000 2.491 116 G HA2 0.599 4.559 3.960 -0.000 0.000 0.242 116 G HA3 0.599 4.559 3.960 -0.000 0.000 0.242 116 G C 0.706 175.474 174.900 -0.221 0.000 1.266 116 G CA 0.749 45.399 45.100 -0.750 0.000 0.844 116 G HN 1.194 nan 8.290 nan 0.000 0.571 117 G N -0.604 108.246 108.800 0.084 0.000 2.448 117 G HA2 0.526 4.486 3.960 -0.000 0.000 0.285 117 G HA3 0.526 4.486 3.960 -0.000 0.000 0.285 117 G C -1.017 174.059 174.900 0.293 0.000 1.176 117 G CA -0.420 44.791 45.100 0.184 0.000 0.852 117 G HN 0.835 nan 8.290 nan 0.000 0.530 118 L N 1.365 122.715 121.223 0.212 0.000 2.439 118 L HA 0.713 5.053 4.340 -0.000 0.000 0.270 118 L C -0.962 175.975 176.870 0.113 0.000 0.972 118 L CA -0.802 54.128 54.840 0.151 0.000 0.836 118 L CB 1.832 43.953 42.059 0.103 0.000 1.255 118 L HN 0.533 nan 8.230 nan 0.000 0.404 122 G N 1.955 111.139 108.800 0.640 0.000 2.606 122 G HA2 0.726 4.686 3.960 -0.000 0.000 0.252 122 G HA3 0.726 4.686 3.960 -0.000 0.000 0.252 122 G C -0.029 175.198 174.900 0.545 0.000 1.206 122 G CA 0.377 45.899 45.100 0.704 0.000 0.861 122 G HN 1.216 nan 8.290 nan 0.000 0.561 123 G N -1.582 107.537 108.800 0.531 0.000 2.324 123 G HA2 0.221 4.181 3.960 -0.000 0.000 0.293 123 G HA3 0.221 4.181 3.960 -0.000 0.000 0.293 123 G C -0.113 174.892 174.900 0.176 0.000 1.297 123 G CA -0.468 44.714 45.100 0.137 0.000 0.853 123 G HN 0.329 nan 8.290 nan 0.000 0.535 124 Y N -0.588 119.556 120.300 -0.260 0.000 2.352 124 Y HA 0.206 4.756 4.550 -0.000 0.000 0.292 124 Y C 2.472 178.363 175.900 -0.015 0.000 1.136 124 Y CA 1.039 59.050 58.100 -0.150 0.000 1.227 124 Y CB -0.064 38.266 38.460 -0.216 0.000 0.991 124 Y HN 0.205 nan 8.280 nan 0.000 0.545 125 L N -0.930 120.395 121.223 0.170 0.000 2.965 125 L HA 0.225 4.565 4.340 -0.000 0.000 0.254 125 L C 0.297 177.281 176.870 0.189 0.000 1.220 125 L CA 0.091 55.020 54.840 0.148 0.000 1.023 125 L CB 0.178 42.302 42.059 0.108 0.000 1.355 125 L HN -0.162 nan 8.230 nan 0.000 0.545 126 S N -0.872 114.941 115.700 0.190 0.000 2.681 126 S HA 0.715 5.185 4.470 -0.000 0.000 0.299 126 S C -0.455 174.269 174.600 0.207 0.000 1.113 126 S CA -0.570 57.669 58.200 0.063 0.000 1.013 126 S CB 1.296 64.454 63.200 -0.070 0.000 1.076 126 S HN 0.085 nan 8.310 nan 0.000 0.534 130 I N 1.272 121.769 120.570 -0.123 0.000 2.742 130 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 130 I C 1.066 177.124 176.117 -0.098 0.000 1.186 130 I CA 0.962 62.127 61.300 -0.225 0.000 1.417 130 I CB -0.014 37.770 38.000 -0.360 0.000 1.377 130 I HN 0.796 nan 8.210 nan 0.000 0.556 131 E N 5.049 125.196 120.200 -0.089 0.000 2.722 131 E HA -0.341 4.009 4.350 -0.000 0.000 0.265 131 E C 0.754 177.334 176.600 -0.032 0.000 1.081 131 E CA 0.423 56.792 56.400 -0.052 0.000 0.781 131 E CB -1.744 27.929 29.700 -0.046 0.000 1.372 131 E HN 1.107 nan 8.360 nan 0.000 0.423 132 A N -0.846 121.962 122.820 -0.020 0.000 2.790 132 A HA -0.400 3.920 4.320 -0.000 0.000 0.277 132 A C 1.349 178.929 177.584 -0.007 0.000 1.435 132 A CA 2.249 54.286 52.037 0.001 0.000 0.877 132 A CB -1.588 17.411 19.000 -0.001 0.000 1.007 132 A HN 0.436 nan 8.150 nan 0.000 0.613 133 K N -0.763 119.629 120.400 -0.014 0.000 2.097 133 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 133 K C 2.397 178.968 176.600 -0.048 0.000 1.049 133 K CA 1.479 57.748 56.287 -0.030 0.000 0.933 133 K CB -0.291 32.196 32.500 -0.021 0.000 0.717 133 K HN 0.901 nan 8.250 nan 0.000 0.442 134 A N 1.364 124.181 122.820 -0.006 0.000 1.972 134 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 134 A C 1.086 178.535 177.584 -0.224 0.000 1.169 134 A CA 1.580 53.592 52.037 -0.042 0.000 0.635 134 A CB -0.530 18.575 19.000 0.176 0.000 0.810 134 A HN 0.565 nan 8.150 nan 0.000 0.446 135 N N -3.668 114.983 118.700 -0.082 0.000 2.741 135 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 135 N C 0.145 175.587 175.510 -0.115 0.000 1.115 135 N CA 1.326 54.318 53.050 -0.098 0.000 0.724 135 N CB -2.209 36.197 38.487 -0.134 0.000 1.090 135 N HN 0.604 nan 8.380 nan 0.000 0.558 136 Y N 0.028 120.342 120.300 0.023 0.000 2.293 136 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 136 Y C 2.315 178.222 175.900 0.012 0.000 1.137 136 Y CA 1.741 59.844 58.100 0.006 0.000 1.202 136 Y CB -0.071 38.385 38.460 -0.007 0.000 0.990 136 Y HN 0.235 nan 8.280 nan 0.000 0.537 137 K N 0.462 120.962 120.400 0.166 0.000 2.113 137 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 137 K C 0.631 177.265 176.600 0.056 0.000 1.047 137 K CA 1.693 58.042 56.287 0.103 0.000 0.928 137 K CB -0.110 32.438 32.500 0.081 0.000 0.716 137 K HN 0.289 nan 8.250 nan 0.000 0.446 138 N N 1.198 119.914 118.700 0.026 0.000 2.322 138 N HA -0.021 4.719 4.740 -0.000 0.000 0.216 138 N C -0.246 175.260 175.510 -0.007 0.000 1.144 138 N CA 0.443 53.495 53.050 0.004 0.000 0.830 138 N CB 0.790 39.272 38.487 -0.010 0.000 1.034 138 N HN 0.341 nan 8.380 nan 0.000 0.484 139 T N -3.821 110.737 114.554 0.007 0.000 2.926 139 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 139 T C 1.455 176.163 174.700 0.013 0.000 1.054 139 T CA -0.800 61.299 62.100 -0.001 0.000 1.015 139 T CB 1.653 70.513 68.868 -0.014 0.000 1.167 139 T HN -0.146 nan 8.240 nan 0.000 0.526 140 V N -0.058 119.857 119.914 0.001 0.000 3.026 140 V HA 0.070 4.190 4.120 -0.000 0.000 0.265 140 V C 1.920 178.002 176.094 -0.021 0.000 1.121 140 V CA 1.148 63.447 62.300 -0.001 0.000 1.142 140 V CB -1.292 30.532 31.823 0.001 0.000 0.730 140 V HN 0.721 nan 8.190 nan 0.000 0.503 141 L N 0.730 121.945 121.223 -0.013 0.000 2.418 141 L HA 0.397 4.737 4.340 -0.000 0.000 0.218 141 L C 2.588 179.426 176.870 -0.052 0.000 1.125 141 L CA 1.478 56.288 54.840 -0.051 0.000 0.835 141 L CB -0.690 41.354 42.059 -0.025 0.000 0.953 141 L HN 0.292 nan 8.230 nan 0.000 0.454 142 A N -0.588 122.237 122.820 0.010 0.000 1.892 142 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 142 A C 2.145 179.716 177.584 -0.021 0.000 1.188 142 A CA 1.848 53.898 52.037 0.021 0.000 0.631 142 A CB -0.487 18.542 19.000 0.049 0.000 0.822 142 A HN 0.448 nan 8.150 nan 0.000 0.447 143 E N -0.242 119.937 120.200 -0.036 0.000 2.204 143 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 143 E C 2.074 178.573 176.600 -0.168 0.000 0.990 143 E CA 1.125 57.509 56.400 -0.027 0.000 0.821 143 E CB -0.420 29.307 29.700 0.045 0.000 0.750 143 E HN 0.431 nan 8.360 nan 0.000 0.477 144 V N 1.035 120.708 119.914 -0.401 0.000 2.626 144 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 144 V C 1.461 177.375 176.094 -0.299 0.000 1.067 144 V CA 0.763 62.613 62.300 -0.749 0.000 1.081 144 V CB -0.282 31.154 31.823 -0.644 0.000 0.686 144 V HN 0.103 nan 8.190 nan 0.000 0.468 145 L N 1.694 122.836 121.223 -0.135 0.000 2.334 145 L HA 0.282 4.622 4.340 -0.000 0.000 0.277 145 L C -1.343 175.537 176.870 0.017 0.000 1.075 145 L CA -1.432 53.389 54.840 -0.033 0.000 0.804 145 L CB 0.911 42.975 42.059 0.008 0.000 1.174 145 L HN 0.031 nan 8.230 nan 0.000 0.438 146 P HA 0.009 nan 4.420 nan 0.000 0.255 146 P C -0.313 176.993 177.300 0.009 0.000 1.301 146 P CA 0.365 63.490 63.100 0.041 0.000 0.817 146 P CB 0.073 31.803 31.700 0.051 0.000 1.259 147 V N -3.328 116.589 119.914 0.006 0.000 3.001 147 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 147 V C -0.042 176.051 176.094 -0.003 0.000 1.099 147 V CA -1.382 60.901 62.300 -0.028 0.000 0.989 147 V CB 2.192 33.956 31.823 -0.097 0.000 1.040 147 V HN -0.251 nan 8.190 nan 0.000 0.434 151 D N 0.166 120.569 120.400 0.005 0.000 2.347 151 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 151 D C 0.565 176.867 176.300 0.004 0.000 0.985 151 D CA 0.923 54.927 54.000 0.007 0.000 0.879 151 D CB 1.057 41.858 40.800 0.001 0.000 0.919 151 D HN 0.675 nan 8.370 nan 0.000 0.526 152 G N -0.478 108.322 108.800 -0.001 0.000 3.247 152 G HA2 0.077 4.037 3.960 -0.000 0.000 0.226 152 G HA3 0.077 4.037 3.960 -0.000 0.000 0.226 152 G C -0.810 174.088 174.900 -0.003 0.000 1.220 152 G CA -0.366 44.731 45.100 -0.005 0.000 0.875 152 G HN -0.137 nan 8.290 nan 0.000 0.606 153 D N 0.835 121.225 120.400 -0.016 0.000 2.531 153 D HA 0.041 4.681 4.640 -0.000 0.000 0.239 153 D C 0.112 176.398 176.300 -0.023 0.000 1.144 153 D CA 0.224 54.210 54.000 -0.024 0.000 0.869 153 D CB 1.151 41.922 40.800 -0.047 0.000 1.160 153 D HN 0.381 nan 8.370 nan 0.000 0.484 154 D N 2.331 122.730 120.400 -0.002 0.000 2.431 154 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 154 D C 0.203 176.464 176.300 -0.065 0.000 1.130 154 D CA -0.322 53.665 54.000 -0.022 0.000 0.834 154 D CB -0.041 40.768 40.800 0.015 0.000 0.985 154 D HN 0.200 nan 8.370 nan 0.000 0.504 155 R N 0.263 120.743 120.500 -0.033 0.000 2.537 155 R HA 0.414 4.754 4.340 -0.000 0.000 0.280 155 R C -0.487 175.667 176.300 -0.244 0.000 1.058 155 R CA -0.287 55.795 56.100 -0.030 0.000 1.057 155 R CB 1.489 31.860 30.300 0.118 0.000 0.973 155 R HN -0.072 nan 8.270 nan 0.000 0.438 156 V N 3.815 123.384 119.914 -0.574 0.000 2.357 156 V HA 0.131 4.251 4.120 -0.000 0.000 0.284 156 V C -0.065 175.728 176.094 -0.502 0.000 1.018 156 V CA -0.632 61.296 62.300 -0.620 0.000 0.841 156 V CB 1.437 32.616 31.823 -1.073 0.000 0.991 156 V HN 0.644 nan 8.190 nan 0.000 0.437 157 E N 4.766 124.854 120.200 -0.187 0.000 2.115 157 E HA 0.367 4.717 4.350 -0.000 0.000 0.282 157 E C -0.432 176.153 176.600 -0.025 0.000 0.987 157 E CA -0.513 55.883 56.400 -0.007 0.000 0.797 157 E CB 1.497 31.283 29.700 0.143 0.000 1.086 157 E HN 0.373 nan 8.360 nan 0.000 0.397 158 K N 3.932 124.323 120.400 -0.014 0.000 2.800 158 K HA 0.214 4.534 4.320 -0.000 0.000 0.185 158 K C -1.972 174.684 176.600 0.093 0.000 1.082 158 K CA -1.769 54.531 56.287 0.021 0.000 0.978 158 K CB 1.374 33.874 32.500 0.001 0.000 1.364 158 K HN 0.222 nan 8.250 nan 0.000 0.592 159 P HA -0.163 nan 4.420 nan 0.000 0.221 159 P C 0.247 177.610 177.300 0.105 0.000 1.145 159 P CA 1.200 64.391 63.100 0.151 0.000 0.795 159 P CB 0.413 32.186 31.700 0.123 0.000 0.775 160 E N -0.398 119.845 120.200 0.072 0.000 2.435 160 E HA 0.306 4.656 4.350 -0.000 0.000 0.195 160 E C 1.146 177.777 176.600 0.051 0.000 1.029 160 E CA 0.420 56.851 56.400 0.053 0.000 0.865 160 E CB -0.812 28.910 29.700 0.036 0.000 0.833 160 E HN 0.229 nan 8.360 nan 0.000 0.510 161 G N 0.637 109.475 108.800 0.063 0.000 2.722 161 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 161 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 161 G C -0.819 174.106 174.900 0.043 0.000 1.282 161 G CA -0.346 44.788 45.100 0.056 0.000 0.817 161 G HN 0.170 nan 8.290 nan 0.000 0.605 162 I N 1.601 122.203 120.570 0.053 0.000 2.775 162 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 162 I C 0.781 176.937 176.117 0.064 0.000 1.287 162 I CA -0.474 60.850 61.300 0.039 0.000 1.029 162 I CB 1.733 39.749 38.000 0.027 0.000 1.282 162 I HN 1.359 nan 8.210 nan 0.000 0.426 163 C N 4.831 124.150 119.300 0.031 0.000 2.382 163 C HA 0.906 5.366 4.460 -0.000 0.000 0.363 163 C C 0.837 175.840 174.990 0.022 0.000 1.213 163 C CA -0.524 58.526 59.018 0.053 0.000 2.363 163 C CB 0.748 28.502 27.740 0.024 0.000 2.397 163 C HN 0.884 nan 8.230 nan 0.000 0.573 164 A N 1.599 124.465 122.820 0.076 0.000 2.386 164 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 164 A C -0.045 177.413 177.584 -0.211 0.000 1.082 164 A CA -0.051 51.917 52.037 -0.114 0.000 0.789 164 A CB 0.075 19.042 19.000 -0.056 0.000 1.025 164 A HN 0.942 nan 8.150 nan 0.000 0.490 165 E N -0.083 119.918 120.200 -0.331 0.000 2.212 165 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 165 E C -0.375 175.914 176.600 -0.519 0.000 0.902 165 E CA -0.411 55.776 56.400 -0.356 0.000 0.779 165 E CB 1.949 31.519 29.700 -0.217 0.000 1.172 165 E HN 0.834 nan 8.360 nan 0.000 0.409 166 A N 2.055 124.529 122.820 -0.578 0.000 2.404 166 A HA 0.289 4.609 4.320 -0.000 0.000 0.273 166 A C 0.902 178.369 177.584 -0.196 0.000 1.144 166 A CA -0.346 51.462 52.037 -0.381 0.000 0.806 166 A CB 0.006 18.896 19.000 -0.183 0.000 1.080 166 A HN 0.589 nan 8.150 nan 0.000 0.509 167 V N 0.081 119.893 119.914 -0.170 0.000 3.379 167 V HA 0.203 4.323 4.120 -0.000 0.000 0.249 167 V C 0.709 176.758 176.094 -0.076 0.000 1.184 167 V CA 1.090 63.321 62.300 -0.115 0.000 1.106 167 V CB 0.095 31.843 31.823 -0.124 0.000 0.826 167 V HN 0.543 nan 8.190 nan 0.000 0.465 168 S N 2.883 118.538 115.700 -0.076 0.000 2.217 168 S HA 0.441 4.911 4.470 -0.000 0.000 0.168 168 S C -1.792 172.798 174.600 -0.016 0.000 1.526 168 S CA -0.651 57.530 58.200 -0.031 0.000 1.150 168 S CB 1.165 64.356 63.200 -0.014 0.000 1.158 168 S HN 0.501 nan 8.310 nan 0.000 0.473 169 P HA -0.106 nan 4.420 nan 0.000 0.223 169 P C 1.201 178.490 177.300 -0.018 0.000 1.151 169 P CA 0.916 64.021 63.100 0.008 0.000 0.787 169 P CB 0.214 31.935 31.700 0.035 0.000 0.788 170 E N -0.627 119.563 120.200 -0.017 0.000 2.489 170 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 170 E C 0.547 177.106 176.600 -0.068 0.000 1.057 170 E CA -0.048 56.327 56.400 -0.041 0.000 0.866 170 E CB -1.308 28.374 29.700 -0.030 0.000 0.916 170 E HN 0.347 nan 8.360 nan 0.000 0.500 171 H N 2.171 121.147 119.070 -0.156 0.000 2.815 171 H HA 0.058 4.614 4.556 -0.000 0.000 0.350 171 H C -1.640 173.514 175.328 -0.290 0.000 1.080 171 H CA -1.154 54.761 56.048 -0.221 0.000 1.433 171 H CB 1.507 31.124 29.762 -0.243 0.000 1.432 171 H HN -0.150 nan 8.280 nan 0.000 0.592 172 P HA -0.188 nan 4.420 nan 0.000 0.216 172 P C 1.764 178.890 177.300 -0.290 0.000 1.153 172 P CA 0.885 63.760 63.100 -0.375 0.000 0.858 172 P CB 0.244 31.732 31.700 -0.355 0.000 0.789 173 V N -0.522 119.229 119.914 -0.272 0.000 2.469 173 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 173 V C 2.123 177.945 176.094 -0.453 0.000 1.064 173 V CA 2.256 64.427 62.300 -0.214 0.000 1.066 173 V CB -0.982 30.744 31.823 -0.161 0.000 0.667 173 V HN 0.099 nan 8.190 nan 0.000 0.461 174 V N -2.820 116.745 119.914 -0.581 0.000 3.346 174 V HA 0.378 4.497 4.120 -0.000 0.000 0.309 174 V C 0.537 176.073 176.094 -0.929 0.000 1.457 174 V CA -0.316 61.245 62.300 -1.232 0.000 1.069 174 V CB -0.648 30.917 31.823 -0.430 0.000 0.944 174 V HN 0.482 nan 8.190 nan 0.000 0.449 175 N N 2.162 120.558 118.700 -0.506 0.000 2.454 175 N HA 0.411 5.151 4.740 -0.000 0.000 0.260 175 N C 1.320 176.705 175.510 -0.209 0.000 1.218 175 N CA 1.854 54.749 53.050 -0.258 0.000 0.904 175 N CB 0.572 38.960 38.487 -0.165 0.000 1.065 175 N HN 0.785 nan 8.380 nan 0.000 0.462 176 G N 1.734 110.476 108.800 -0.098 0.000 2.176 176 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 176 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 176 G C -0.209 174.584 174.900 -0.178 0.000 0.979 176 G CA -0.140 44.939 45.100 -0.036 0.000 0.641 176 G HN 0.460 nan 8.290 nan 0.000 0.530 177 F N 1.770 121.329 119.950 -0.651 0.000 2.370 177 F HA 0.768 5.295 4.527 -0.000 0.000 0.324 177 F C 1.041 176.534 175.800 -0.512 0.000 1.116 177 F CA -0.993 56.279 58.000 -1.214 0.000 1.123 177 F CB 1.676 40.287 39.000 -0.649 0.000 1.238 177 F HN 0.638 nan 8.300 nan 0.000 0.536 178 S N -0.686 114.925 115.700 -0.148 0.000 2.683 178 S HA 0.400 4.870 4.470 -0.000 0.000 0.269 178 S C -0.999 173.822 174.600 0.368 0.000 1.165 178 S CA -0.843 57.464 58.200 0.179 0.000 0.840 178 S CB 1.139 64.467 63.200 0.213 0.000 1.169 178 S HN 0.683 nan 8.310 nan 0.000 0.490 179 D N -0.313 120.282 120.400 0.326 0.000 2.812 179 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 179 D C -1.097 175.366 176.300 0.271 0.000 1.162 179 D CA 0.755 54.939 54.000 0.308 0.000 0.740 179 D CB -1.784 39.198 40.800 0.302 0.000 1.000 179 D HN 0.553 nan 8.370 nan 0.000 0.416 180 Y N 0.458 120.845 120.300 0.146 0.000 2.511 180 Y HA 0.276 4.826 4.550 -0.000 0.000 0.332 180 Y C -0.961 174.756 175.900 -0.306 0.000 1.177 180 Y CA -1.016 56.982 58.100 -0.170 0.000 1.422 180 Y CB 0.533 38.958 38.460 -0.058 0.000 1.271 180 Y HN 0.183 nan 8.280 nan 0.000 0.550 181 P HA 0.176 nan 4.420 nan 0.000 0.297 181 P C -0.980 176.149 177.300 -0.287 0.000 1.303 181 P CA -0.267 62.618 63.100 -0.358 0.000 0.753 181 P CB 1.135 32.565 31.700 -0.450 0.000 1.281 182 V N -0.559 119.120 119.914 -0.391 0.000 2.715 182 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 182 V C -0.577 175.185 176.094 -0.553 0.000 1.054 182 V CA -0.393 61.750 62.300 -0.260 0.000 0.928 182 V CB 1.205 32.970 31.823 -0.096 0.000 1.007 182 V HN 0.336 nan 8.190 nan 0.000 0.437 183 F N 3.698 123.618 119.950 -0.050 0.000 2.603 183 F HA 0.553 5.080 4.527 -0.000 0.000 0.317 183 F C 0.122 175.912 175.800 -0.016 0.000 1.066 183 F CA -0.652 57.326 58.000 -0.036 0.000 0.941 183 F CB 1.714 40.634 39.000 -0.134 0.000 1.291 183 F HN 0.154 nan 8.300 nan 0.000 0.472 184 L N 1.334 122.675 121.223 0.196 0.000 2.693 184 L HA 0.551 4.891 4.340 -0.000 0.000 0.235 184 L C 0.465 177.282 176.870 -0.087 0.000 1.127 184 L CA -0.045 54.878 54.840 0.139 0.000 0.914 184 L CB -0.308 41.923 42.059 0.287 0.000 1.193 184 L HN 0.761 nan 8.230 nan 0.000 0.502 185 G N -1.317 107.183 108.800 -0.500 0.000 2.328 185 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 185 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 185 G C -2.066 171.944 174.900 -1.483 0.000 1.413 185 G CA -0.264 44.013 45.100 -1.372 0.000 0.817 185 G HN -0.030 nan 8.290 nan 0.000 0.546 186 Y N -1.748 117.535 120.300 -1.694 0.000 2.689 186 Y HA 0.681 5.231 4.550 -0.000 0.000 0.333 186 Y C -0.769 174.704 175.900 -0.712 0.000 1.208 186 Y CA -1.656 55.782 58.100 -1.104 0.000 1.055 186 Y CB 0.848 38.893 38.460 -0.692 0.000 1.304 186 Y HN 0.460 nan 8.280 nan 0.000 0.455 187 N N 2.236 120.864 118.700 -0.120 0.000 2.444 187 N HA 0.088 4.828 4.740 -0.000 0.000 0.271 187 N C -1.205 174.237 175.510 -0.113 0.000 1.069 187 N CA -0.521 52.491 53.050 -0.064 0.000 0.965 187 N CB 1.771 40.311 38.487 0.089 0.000 1.092 187 N HN 0.672 nan 8.380 nan 0.000 0.476 188 Q N 1.681 121.382 119.800 -0.165 0.000 2.293 188 Q HA 0.440 4.780 4.340 -0.000 0.000 0.263 188 Q C -1.078 174.848 176.000 -0.124 0.000 1.002 188 Q CA -0.334 55.427 55.803 -0.071 0.000 0.910 188 Q CB 0.605 29.282 28.738 -0.101 0.000 1.185 188 Q HN 0.720 nan 8.270 nan 0.000 0.401 189 A N 3.288 126.012 122.820 -0.160 0.000 2.524 189 A HA 0.758 5.078 4.320 -0.000 0.000 0.286 189 A C -1.472 176.032 177.584 -0.135 0.000 1.203 189 A CA -0.594 51.343 52.037 -0.167 0.000 0.736 189 A CB 1.748 20.582 19.000 -0.276 0.000 1.322 189 A HN 0.489 nan 8.150 nan 0.000 0.424 190 V N 0.889 120.740 119.914 -0.106 0.000 2.444 190 V HA 0.601 4.721 4.120 -0.000 0.000 0.294 190 V C 0.622 176.666 176.094 -0.084 0.000 1.022 190 V CA -0.369 61.879 62.300 -0.087 0.000 0.850 190 V CB 1.097 32.886 31.823 -0.057 0.000 0.992 190 V HN 1.369 nan 8.190 nan 0.000 0.426 191 A N 5.922 128.686 122.820 -0.093 0.000 2.520 191 A HA 0.318 4.638 4.320 -0.000 0.000 0.245 191 A C 0.697 178.257 177.584 -0.040 0.000 1.072 191 A CA -0.009 51.983 52.037 -0.075 0.000 0.761 191 A CB -0.059 18.892 19.000 -0.083 0.000 1.004 191 A HN 0.847 nan 8.150 nan 0.000 0.499 192 R N 1.439 121.927 120.500 -0.020 0.000 2.638 192 R HA -0.011 4.329 4.340 -0.000 0.000 0.268 192 R C 0.394 176.695 176.300 0.002 0.000 1.006 192 R CA 0.570 56.671 56.100 0.001 0.000 1.088 192 R CB 0.411 30.724 30.300 0.022 0.000 0.950 192 R HN 0.899 nan 8.270 nan 0.000 0.419 193 D N 1.170 121.572 120.400 0.004 0.000 2.363 193 D HA -0.129 4.511 4.640 -0.000 0.000 0.220 193 D C 0.594 176.902 176.300 0.013 0.000 0.994 193 D CA 0.673 54.675 54.000 0.002 0.000 0.890 193 D CB 0.002 40.801 40.800 -0.002 0.000 0.906 193 D HN 0.573 nan 8.370 nan 0.000 0.530 194 D N 0.162 120.577 120.400 0.025 0.000 2.339 194 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 194 D C 0.682 177.013 176.300 0.052 0.000 1.050 194 D CA -0.254 53.767 54.000 0.036 0.000 0.856 194 D CB -0.275 40.548 40.800 0.039 0.000 0.922 194 D HN 0.258 nan 8.370 nan 0.000 0.518 195 A N 0.212 123.062 122.820 0.049 0.000 2.271 195 A HA 0.405 4.725 4.320 -0.000 0.000 0.288 195 A C -0.313 177.310 177.584 0.065 0.000 1.094 195 A CA -0.572 51.506 52.037 0.069 0.000 0.828 195 A CB 0.524 19.552 19.000 0.048 0.000 1.091 195 A HN -0.015 nan 8.150 nan 0.000 0.493 196 D N 1.108 121.572 120.400 0.106 0.000 2.373 196 D HA 0.381 5.021 4.640 -0.000 0.000 0.227 196 D C -0.732 175.583 176.300 0.026 0.000 1.091 196 D CA 0.034 54.089 54.000 0.091 0.000 0.840 196 D CB 1.492 42.392 40.800 0.168 0.000 1.060 196 D HN 0.118 nan 8.370 nan 0.000 0.502 197 V N 3.125 123.018 119.914 -0.035 0.000 2.432 197 V HA 0.063 4.183 4.120 -0.000 0.000 0.271 197 V C 1.308 177.329 176.094 -0.121 0.000 1.046 197 V CA -0.266 61.974 62.300 -0.102 0.000 0.945 197 V CB 1.533 33.286 31.823 -0.117 0.000 0.992 197 V HN 0.378 nan 8.190 nan 0.000 0.471 198 V N 5.558 125.372 119.914 -0.167 0.000 2.908 198 V HA 0.278 4.398 4.120 -0.000 0.000 0.240 198 V C 0.354 176.332 176.094 -0.193 0.000 1.117 198 V CA 0.642 62.829 62.300 -0.188 0.000 1.133 198 V CB 0.161 31.831 31.823 -0.254 0.000 0.857 198 V HN 0.579 nan 8.190 nan 0.000 0.478 199 L N 0.647 121.734 121.223 -0.227 0.000 2.381 199 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 199 L C -0.139 176.532 176.870 -0.333 0.000 0.997 199 L CA -0.262 54.403 54.840 -0.291 0.000 0.818 199 L CB 2.210 44.107 42.059 -0.270 0.000 1.310 199 L HN 0.232 nan 8.230 nan 0.000 0.416 200 T N -0.420 113.925 114.554 -0.349 0.000 2.927 200 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 200 T C -0.643 173.794 174.700 -0.438 0.000 1.040 200 T CA -0.808 61.067 62.100 -0.374 0.000 1.010 200 T CB 2.524 71.221 68.868 -0.284 0.000 1.177 200 T HN 0.552 nan 8.240 nan 0.000 0.546 201 I N 1.430 121.692 120.570 -0.513 0.000 2.667 201 I HA 0.384 4.553 4.170 -0.000 0.000 0.288 201 I C -0.735 175.076 176.117 -0.510 0.000 1.267 201 I CA -0.374 60.590 61.300 -0.560 0.000 1.055 201 I CB 1.575 39.068 38.000 -0.845 0.000 1.294 201 I HN 1.003 nan 8.210 nan 0.000 0.429 202 N N 5.475 124.011 118.700 -0.274 0.000 2.740 202 N HA -0.275 4.465 4.740 -0.000 0.000 0.248 202 N C 0.011 175.448 175.510 -0.122 0.000 1.062 202 N CA 1.707 54.675 53.050 -0.136 0.000 0.704 202 N CB -1.379 37.103 38.487 -0.009 0.000 0.968 202 N HN 0.951 nan 8.380 nan 0.000 0.547 203 N N -2.466 116.142 118.700 -0.152 0.000 2.828 203 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 203 N C -1.340 174.081 175.510 -0.149 0.000 1.044 203 N CA 1.272 54.245 53.050 -0.128 0.000 0.851 203 N CB -0.553 37.885 38.487 -0.080 0.000 1.136 203 N HN 0.564 nan 8.380 nan 0.000 0.572 204 D N -0.482 119.781 120.400 -0.229 0.000 2.423 204 D HA 0.353 4.993 4.640 -0.000 0.000 0.235 204 D C -2.483 173.608 176.300 -0.348 0.000 1.011 204 D CA -1.380 52.473 54.000 -0.244 0.000 0.963 204 D CB 1.624 42.311 40.800 -0.187 0.000 1.349 204 D HN -0.159 nan 8.370 nan 0.000 0.508 205 P HA 0.056 nan 4.420 nan 0.000 0.271 205 P C 0.172 177.176 177.300 -0.494 0.000 1.216 205 P CA -0.284 62.608 63.100 -0.347 0.000 0.776 205 P CB 1.433 32.970 31.700 -0.271 0.000 0.881 206 L N 3.311 124.218 121.223 -0.527 0.000 2.600 206 L HA 0.417 4.757 4.340 -0.000 0.000 0.213 206 L C -0.064 176.448 176.870 -0.598 0.000 1.045 206 L CA 0.864 55.281 54.840 -0.705 0.000 0.863 206 L CB -0.022 41.560 42.059 -0.795 0.000 1.189 206 L HN 0.234 nan 8.230 nan 0.000 0.484 207 L N 0.937 121.923 121.223 -0.396 0.000 2.376 207 L HA 0.721 5.060 4.340 -0.000 0.000 0.275 207 L C -1.569 175.095 176.870 -0.344 0.000 0.987 207 L CA -0.604 54.057 54.840 -0.299 0.000 0.828 207 L CB 1.792 43.762 42.059 -0.149 0.000 1.249 207 L HN -0.171 nan 8.230 nan 0.000 0.409 208 V N 5.282 124.942 119.914 -0.423 0.000 2.623 208 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 208 V C -0.825 175.014 176.094 -0.425 0.000 1.054 208 V CA -0.497 61.613 62.300 -0.316 0.000 0.882 208 V CB 1.617 33.324 31.823 -0.194 0.000 1.002 208 V HN 0.511 nan 8.190 nan 0.000 0.424 209 F N 2.261 122.206 119.950 -0.009 0.000 2.480 209 F HA 0.910 5.437 4.527 -0.000 0.000 0.329 209 F C 0.860 176.728 175.800 0.114 0.000 1.091 209 F CA -0.113 57.947 58.000 0.100 0.000 0.972 209 F CB 2.287 41.401 39.000 0.190 0.000 1.150 209 F HN 0.678 nan 8.300 nan 0.000 0.467 210 G N 1.299 110.290 108.800 0.318 0.000 2.870 210 G HA2 0.701 4.661 3.960 -0.000 0.000 0.299 210 G HA3 0.701 4.661 3.960 -0.000 0.000 0.299 210 G C -1.665 173.363 174.900 0.213 0.000 1.324 210 G CA -0.721 44.514 45.100 0.224 0.000 0.808 210 G HN 0.474 nan 8.290 nan 0.000 0.535 211 E N -1.398 118.905 120.200 0.171 0.000 2.367 211 E HA 0.462 4.811 4.350 -0.000 0.000 0.273 211 E C -2.171 174.556 176.600 0.210 0.000 0.903 211 E CA -0.712 55.778 56.400 0.150 0.000 0.764 211 E CB 3.252 33.004 29.700 0.086 0.000 1.252 211 E HN 0.382 nan 8.360 nan 0.000 0.446 212 Y N 2.534 122.851 120.300 0.028 0.000 2.317 212 Y HA 0.101 4.651 4.550 -0.000 0.000 0.329 212 Y C 0.269 176.171 175.900 0.003 0.000 1.101 212 Y CA -0.067 58.045 58.100 0.020 0.000 1.228 212 Y CB 0.186 38.663 38.460 0.027 0.000 1.123 212 Y HN 0.738 nan 8.280 nan 0.000 0.457 213 Q N 1.512 121.088 119.800 -0.374 0.000 2.146 213 Q HA -0.440 3.900 4.340 -0.000 0.000 0.412 213 Q C 0.858 176.791 176.000 -0.112 0.000 0.668 213 Q CA 2.378 58.027 55.803 -0.256 0.000 0.931 213 Q CB -0.598 27.946 28.738 -0.323 0.000 2.824 213 Q HN 0.860 nan 8.270 nan 0.000 0.873 214 Q N 0.410 120.158 119.800 -0.086 0.000 2.389 214 Q HA 0.116 4.456 4.340 -0.000 0.000 0.204 214 Q C 0.846 176.820 176.000 -0.045 0.000 0.944 214 Q CA 0.570 56.337 55.803 -0.061 0.000 0.908 214 Q CB 0.287 28.985 28.738 -0.065 0.000 1.002 214 Q HN 0.403 nan 8.270 nan 0.000 0.493 215 G N 0.570 109.362 108.800 -0.013 0.000 2.522 215 G HA2 0.374 4.334 3.960 -0.000 0.000 0.304 215 G HA3 0.374 4.334 3.960 -0.000 0.000 0.304 215 G C -0.582 174.352 174.900 0.056 0.000 1.210 215 G CA -0.481 44.620 45.100 0.001 0.000 0.960 215 G HN -0.087 nan 8.290 nan 0.000 0.497 216 K N -0.307 120.133 120.400 0.068 0.000 2.375 216 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 216 K C -0.793 175.913 176.600 0.177 0.000 0.942 216 K CA -0.603 55.752 56.287 0.113 0.000 0.806 216 K CB 2.258 34.790 32.500 0.052 0.000 1.227 216 K HN 0.697 nan 8.250 nan 0.000 0.430 217 T N -1.858 112.831 114.554 0.224 0.000 2.900 217 T HA 0.804 5.154 4.350 -0.000 0.000 0.295 217 T C -0.867 173.973 174.700 0.233 0.000 1.044 217 T CA -0.920 61.296 62.100 0.193 0.000 0.995 217 T CB 1.942 70.887 68.868 0.127 0.000 1.072 217 T HN 0.601 nan 8.240 nan 0.000 0.473 218 A N 0.973 123.876 122.820 0.139 0.000 2.475 218 A HA 0.751 5.071 4.320 -0.000 0.000 0.301 218 A C -0.720 176.859 177.584 -0.009 0.000 1.059 218 A CA -0.853 51.151 52.037 -0.054 0.000 0.710 218 A CB 1.295 20.240 19.000 -0.092 0.000 1.288 218 A HN 1.076 nan 8.150 nan 0.000 0.408 219 C N 1.298 120.558 119.300 -0.068 0.000 2.396 219 C HA 0.747 5.207 4.460 -0.000 0.000 0.321 219 C C -0.340 174.695 174.990 0.076 0.000 1.233 219 C CA -0.500 58.587 59.018 0.116 0.000 1.440 219 C CB 0.233 28.053 27.740 0.134 0.000 2.110 219 C HN 0.812 nan 8.230 nan 0.000 0.473 223 D N 0.594 121.459 120.400 0.776 0.000 2.294 223 D HA 0.374 5.014 4.640 -0.000 0.000 0.250 223 D C 1.405 178.267 176.300 0.936 0.000 1.058 223 D CA -0.117 54.335 54.000 0.754 0.000 0.950 223 D CB 1.518 42.653 40.800 0.558 0.000 1.158 223 D HN 0.698 nan 8.370 nan 0.000 0.453 224 C N 0.091 119.807 119.300 0.694 0.000 2.533 224 C HA 0.293 4.753 4.460 -0.000 0.000 0.272 224 C C 1.083 176.422 174.990 0.583 0.000 1.371 224 C CA -0.247 59.151 59.018 0.633 0.000 1.758 224 C CB -1.193 26.493 27.740 -0.091 0.000 1.972 224 C HN 0.422 nan 8.230 nan 0.000 0.522 225 S N 0.540 116.511 115.700 0.452 0.000 2.806 225 S HA 0.783 5.253 4.470 -0.000 0.000 0.315 225 S C -3.195 171.595 174.600 0.316 0.000 1.127 225 S CA -1.262 57.146 58.200 0.346 0.000 0.918 225 S CB 0.363 63.709 63.200 0.243 0.000 1.240 225 S HN 0.105 nan 8.310 nan 0.000 0.552 226 P HA 0.240 nan 4.420 nan 0.000 0.272 226 P C 0.403 177.747 177.300 0.074 0.000 1.230 226 P CA -0.260 62.949 63.100 0.183 0.000 0.788 226 P CB 0.159 31.949 31.700 0.149 0.000 0.949 227 H N -0.272 118.770 119.070 -0.046 0.000 2.562 227 H HA 0.061 4.617 4.556 -0.000 0.000 0.267 227 H C 0.899 176.416 175.328 0.314 0.000 0.959 227 H CA 0.463 56.569 56.048 0.097 0.000 1.204 227 H CB -0.469 29.319 29.762 0.044 0.000 1.430 227 H HN 0.333 nan 8.280 nan 0.000 0.545 228 W N 2.872 123.949 121.300 -0.371 0.000 2.358 228 W HA 0.132 4.792 4.660 -0.000 0.000 0.303 228 W C 1.436 178.090 176.519 0.225 0.000 1.208 228 W CA 0.961 58.241 57.345 -0.108 0.000 1.274 228 W CB -0.875 28.569 29.460 -0.026 0.000 1.138 228 W HN 0.258 nan 8.180 nan 0.000 0.515 229 G N 0.990 110.137 108.800 0.577 0.000 2.360 229 G HA2 0.361 4.321 3.960 -0.000 0.000 0.279 229 G HA3 0.361 4.321 3.960 -0.000 0.000 0.279 229 G C 0.222 175.385 174.900 0.439 0.000 1.189 229 G CA -0.060 45.451 45.100 0.684 0.000 0.941 229 G HN -0.004 nan 8.290 nan 0.000 0.445 230 T N 0.502 115.236 114.554 0.300 0.000 2.862 230 T HA 0.262 4.612 4.350 -0.000 0.000 0.276 230 T C 1.229 176.011 174.700 0.136 0.000 0.974 230 T CA -0.636 61.563 62.100 0.165 0.000 0.966 230 T CB 1.583 70.482 68.868 0.053 0.000 1.072 230 T HN 0.308 nan 8.240 nan 0.000 0.538 231 Q N 0.015 119.846 119.800 0.051 0.000 2.135 231 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 231 Q C 2.262 178.263 176.000 0.001 0.000 0.981 231 Q CA 1.850 57.643 55.803 -0.017 0.000 0.856 231 Q CB -0.532 28.182 28.738 -0.040 0.000 0.902 231 Q HN 0.936 nan 8.270 nan 0.000 0.425 232 Q N -0.677 119.139 119.800 0.027 0.000 2.181 232 Q HA -0.131 4.209 4.340 -0.000 0.000 0.205 232 Q C 0.614 176.701 176.000 0.144 0.000 0.980 232 Q CA 0.508 56.339 55.803 0.046 0.000 0.862 232 Q CB -0.023 28.711 28.738 -0.007 0.000 0.905 232 Q HN 0.123 nan 8.270 nan 0.000 0.429 236 W N 6.601 127.910 121.300 0.014 0.000 2.347 236 W HA 0.224 4.884 4.660 -0.000 0.000 0.333 236 W C -1.951 174.529 176.519 -0.064 0.000 1.383 236 W CA -1.133 56.228 57.345 0.026 0.000 1.283 236 W CB 0.430 29.993 29.460 0.172 0.000 1.253 236 W HN 0.041 nan 8.180 nan 0.000 0.563 237 P HA -0.261 nan 4.420 nan 0.000 0.217 237 P C 0.711 177.356 177.300 -1.092 0.000 1.151 237 P CA 1.883 64.493 63.100 -0.817 0.000 0.849 237 P CB -0.167 30.865 31.700 -1.113 0.000 0.787 238 F N -3.241 115.892 119.950 -1.362 0.000 2.660 238 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 238 F C 2.117 177.271 175.800 -1.076 0.000 1.132 238 F CA -0.759 56.265 58.000 -1.626 0.000 1.372 238 F CB -1.229 36.108 39.000 -2.771 0.000 1.003 238 F HN -0.137 nan 8.300 nan 0.000 0.524 239 Y N 0.993 121.073 120.300 -0.366 0.000 2.163 239 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 239 Y C 2.331 178.289 175.900 0.096 0.000 1.136 239 Y CA 2.242 60.399 58.100 0.096 0.000 1.147 239 Y CB -0.397 38.156 38.460 0.155 0.000 0.987 239 Y HN 0.023 nan 8.280 nan 0.000 0.509 240 T N 0.104 114.739 114.554 0.135 0.000 2.821 240 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 240 T C 1.251 175.983 174.700 0.054 0.000 1.046 240 T CA 1.508 63.647 62.100 0.064 0.000 1.139 240 T CB -0.313 68.556 68.868 0.002 0.000 0.871 240 T HN 0.360 nan 8.240 nan 0.000 0.454 241 D N 0.891 121.306 120.400 0.026 0.000 2.178 241 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 241 D C 2.006 178.452 176.300 0.244 0.000 0.974 241 D CA 0.358 54.439 54.000 0.136 0.000 0.841 241 D CB -0.416 40.486 40.800 0.169 0.000 0.953 241 D HN 0.197 nan 8.370 nan 0.000 0.478 242 L N -0.381 120.943 121.223 0.168 0.000 1.970 242 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 242 L C 1.991 178.804 176.870 -0.095 0.000 1.071 242 L CA 1.808 56.722 54.840 0.123 0.000 0.751 242 L CB -0.715 41.324 42.059 -0.034 0.000 0.889 242 L HN 0.084 nan 8.230 nan 0.000 0.432 243 W N -1.462 119.833 121.300 -0.009 0.000 2.418 243 W HA -0.043 4.617 4.660 -0.000 0.000 0.292 243 W C 2.445 179.000 176.519 0.060 0.000 1.213 243 W CA 1.012 58.344 57.345 -0.022 0.000 1.283 243 W CB -0.735 28.634 29.460 -0.151 0.000 1.119 243 W HN -0.076 nan 8.180 nan 0.000 0.542 244 V N 1.282 121.346 119.914 0.250 0.000 2.295 244 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 244 V C 2.004 178.215 176.094 0.195 0.000 1.049 244 V CA 2.112 64.528 62.300 0.192 0.000 1.024 244 V CB -0.931 30.973 31.823 0.134 0.000 0.648 244 V HN 0.178 nan 8.190 nan 0.000 0.447 245 N N 0.400 119.213 118.700 0.188 0.000 2.166 245 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 245 N C 2.072 177.716 175.510 0.225 0.000 1.019 245 N CA 2.002 55.158 53.050 0.176 0.000 0.856 245 N CB -0.728 37.843 38.487 0.141 0.000 0.993 245 N HN 0.689 nan 8.380 nan 0.000 0.426 246 T N -0.423 114.289 114.554 0.262 0.000 2.857 246 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 246 T C 1.991 176.948 174.700 0.429 0.000 1.048 246 T CA 0.569 62.918 62.100 0.415 0.000 1.139 246 T CB -0.304 68.793 68.868 0.382 0.000 0.874 246 T HN 0.106 nan 8.240 nan 0.000 0.455 247 L N 0.149 121.574 121.223 0.335 0.000 2.141 247 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 247 L C 3.103 180.121 176.870 0.246 0.000 1.094 247 L CA 1.212 56.227 54.840 0.292 0.000 0.763 247 L CB -0.571 41.644 42.059 0.261 0.000 0.908 247 L HN 0.302 nan 8.230 nan 0.000 0.437 248 Q N -0.245 119.692 119.800 0.229 0.000 2.079 248 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 248 Q C 1.998 178.106 176.000 0.180 0.000 0.974 248 Q CA 1.618 57.526 55.803 0.176 0.000 0.840 248 Q CB -0.247 28.584 28.738 0.155 0.000 0.898 248 Q HN 0.379 nan 8.270 nan 0.000 0.430 249 F N 0.381 120.367 119.950 0.060 0.000 2.216 249 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 249 F C 1.660 177.480 175.800 0.034 0.000 1.085 249 F CA 1.324 59.315 58.000 -0.015 0.000 1.326 249 F CB 0.056 38.967 39.000 -0.147 0.000 1.027 249 F HN 0.264 nan 8.300 nan 0.000 0.497 250 I N -2.213 118.472 120.570 0.192 0.000 3.968 250 I HA 0.441 4.611 4.170 -0.000 0.000 0.328 250 I C 0.957 177.126 176.117 0.088 0.000 1.290 250 I CA -0.199 61.182 61.300 0.135 0.000 1.163 250 I CB -0.938 37.254 38.000 0.319 0.000 1.024 250 I HN -0.032 nan 8.210 nan 0.000 0.413 251 A N 2.561 125.437 122.820 0.093 0.000 2.531 251 A HA 0.075 4.395 4.320 -0.000 0.000 0.236 251 A C 0.705 178.307 177.584 0.030 0.000 1.062 251 A CA -0.098 51.992 52.037 0.088 0.000 0.760 251 A CB 0.021 19.077 19.000 0.093 0.000 0.995 251 A HN 0.617 nan 8.150 nan 0.000 0.501 252 R N 0.624 121.146 120.500 0.036 0.000 2.583 252 R HA 0.043 4.383 4.340 -0.000 0.000 0.274 252 R C 0.080 176.376 176.300 -0.008 0.000 0.998 252 R CA 0.371 56.468 56.100 -0.005 0.000 1.081 252 R CB 0.305 30.604 30.300 -0.002 0.000 0.940 252 R HN 0.685 nan 8.270 nan 0.000 0.413 253 K N 0.000 120.382 120.400 -0.029 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 253 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543