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 1ofp_1_B DATA FIRST_RESID 21 DATA SEQUENCE EDVRILGYDP LASPALLQVQ IPATPTSLET AKRGRREAID IITGKDDRVL DATA SEQUENCE VIVGPCSIHD LEAAQEYALR LKKLSDELKG DLSIIMRAYL EKPXXXXXWK DATA SEQUENCE GLINDPDVNN TFNINKGLQS ARQLFVNLTN IGLPIGSEML DTISPQYLAD DATA SEQUENCE LVSFGAIGAR TTESQLHREL ASGLSFPVGF KNXXXXTLNV AVDACQAAAH DATA SEQUENCE SHHFMGVTKH GVAAITTTKG NEHCFVILRG XXXXTNYDAK SVAEAKAQLP DATA SEQUENCE AGSNGLMIDY SXXXXXXXFR NQPKVNDVVC EQIANGENAI TGVMIESNIN DATA SEQUENCE EGNQGIXXXX XXXXKYGVSI TDACIGWETT EDVLRKLAAA VRQRREVNKK 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.611 176.600 0.018 0.000 1.382 21 E CA 0.000 56.410 56.400 0.016 0.000 0.976 21 E CB 0.000 29.706 29.700 0.009 0.000 0.812 22 D N -0.997 119.417 120.400 0.023 0.000 2.997 22 D HA -0.229 4.411 4.640 0.001 0.000 0.226 22 D C 1.770 178.065 176.300 -0.008 0.000 1.189 22 D CA 1.999 56.008 54.000 0.016 0.000 0.834 22 D CB -2.434 38.394 40.800 0.047 0.000 1.105 22 D HN 1.311 nan 8.370 nan 0.000 0.415 23 V N -0.930 118.979 119.914 -0.008 0.000 2.720 23 V HA -0.092 4.028 4.120 0.001 0.000 0.256 23 V C 2.126 178.202 176.094 -0.030 0.000 1.082 23 V CA 2.437 64.727 62.300 -0.016 0.000 1.101 23 V CB -0.248 31.569 31.823 -0.010 0.000 0.693 23 V HN 0.749 nan 8.190 nan 0.000 0.479 24 R N -0.571 119.908 120.500 -0.036 0.000 2.468 24 R HA 0.289 4.630 4.340 0.001 0.000 0.280 24 R C -0.378 175.874 176.300 -0.079 0.000 0.963 24 R CA -0.242 55.828 56.100 -0.049 0.000 1.083 24 R CB 0.542 30.818 30.300 -0.039 0.000 1.200 24 R HN 0.279 nan 8.270 nan 0.000 0.541 25 I N 2.240 122.750 120.570 -0.100 0.000 2.307 25 I HA 0.062 4.232 4.170 0.001 0.000 0.287 25 I C 1.509 177.512 176.117 -0.190 0.000 1.054 25 I CA -0.198 60.993 61.300 -0.183 0.000 1.218 25 I CB 0.889 38.754 38.000 -0.226 0.000 1.398 25 I HN 0.102 nan 8.210 nan 0.000 0.475 26 L N 5.305 126.424 121.223 -0.174 0.000 1.989 26 L HA -0.066 4.275 4.340 0.001 0.000 0.211 26 L C 1.312 178.081 176.870 -0.167 0.000 1.071 26 L CA 1.455 56.211 54.840 -0.140 0.000 0.749 26 L CB -0.331 41.661 42.059 -0.112 0.000 0.890 26 L HN 0.786 nan 8.230 nan 0.000 0.431 27 G N -3.249 105.394 108.800 -0.262 0.000 2.435 27 G HA2 0.378 4.339 3.960 0.001 0.000 0.296 27 G HA3 0.378 4.339 3.960 0.001 0.000 0.296 27 G C -2.089 172.490 174.900 -0.535 0.000 1.240 27 G CA -0.671 44.216 45.100 -0.355 0.000 0.872 27 G HN -0.098 nan 8.290 nan 0.000 0.480 28 Y N 0.281 120.577 120.300 -0.006 0.000 2.446 28 Y HA 0.631 5.181 4.550 0.001 0.000 0.345 28 Y C -0.643 175.257 175.900 -0.000 0.000 0.984 28 Y CA -0.824 57.273 58.100 -0.004 0.000 1.058 28 Y CB 2.568 41.027 38.460 -0.002 0.000 1.220 28 Y HN 0.277 nan 8.280 nan 0.000 0.455 29 D N 2.498 123.000 120.400 0.169 0.000 2.419 29 D HA 0.408 5.048 4.640 0.001 0.000 0.234 29 D C -2.489 173.863 176.300 0.087 0.000 1.014 29 D CA -1.461 52.599 54.000 0.100 0.000 0.919 29 D CB 1.487 42.325 40.800 0.064 0.000 1.366 29 D HN 0.290 nan 8.370 nan 0.000 0.490 30 P HA 0.348 nan 4.420 nan 0.000 0.279 30 P C -1.028 176.296 177.300 0.039 0.000 1.239 30 P CA -0.621 62.504 63.100 0.041 0.000 0.789 30 P CB 0.898 32.615 31.700 0.028 0.000 0.933 31 L N 2.271 123.519 121.223 0.042 0.000 2.356 31 L HA 0.649 4.989 4.340 0.001 0.000 0.277 31 L C -0.256 176.657 176.870 0.070 0.000 0.996 31 L CA -0.882 53.990 54.840 0.053 0.000 0.822 31 L CB 1.517 43.617 42.059 0.068 0.000 1.256 31 L HN 0.568 nan 8.230 nan 0.000 0.413 32 A N 3.327 126.194 122.820 0.079 0.000 2.511 32 A HA 0.477 4.797 4.320 0.001 0.000 0.242 32 A C 0.506 178.207 177.584 0.195 0.000 1.069 32 A CA 0.412 52.510 52.037 0.102 0.000 0.763 32 A CB -0.251 18.808 19.000 0.097 0.000 1.001 32 A HN 0.968 nan 8.150 nan 0.000 0.498 33 S N 2.479 118.232 115.700 0.090 0.000 2.614 33 S HA 0.358 4.829 4.470 0.001 0.000 0.265 33 S C -1.950 172.609 174.600 -0.068 0.000 1.303 33 S CA -0.764 57.448 58.200 0.019 0.000 1.000 33 S CB 0.571 63.727 63.200 -0.074 0.000 0.935 33 S HN 0.430 nan 8.310 nan 0.000 0.551 34 P HA -0.030 nan 4.420 nan 0.000 0.216 34 P C 1.568 178.758 177.300 -0.183 0.000 1.150 34 P CA 1.891 64.629 63.100 -0.603 0.000 0.837 34 P CB -0.223 31.069 31.700 -0.681 0.000 0.786 35 A N -0.811 121.954 122.820 -0.092 0.000 1.902 35 A HA -0.179 4.142 4.320 0.001 0.000 0.217 35 A C 2.132 179.717 177.584 0.002 0.000 1.181 35 A CA 1.407 53.446 52.037 0.003 0.000 0.623 35 A CB -1.645 17.431 19.000 0.127 0.000 0.818 35 A HN 0.135 nan 8.150 nan 0.000 0.443 36 L N -0.492 120.721 121.223 -0.017 0.000 2.017 36 L HA -0.073 4.267 4.340 0.001 0.000 0.208 36 L C 2.244 179.133 176.870 0.032 0.000 1.073 36 L CA 1.489 56.329 54.840 0.000 0.000 0.745 36 L CB -0.391 41.662 42.059 -0.010 0.000 0.894 36 L HN 0.386 nan 8.230 nan 0.000 0.432 37 L N -0.842 120.420 121.223 0.065 0.000 2.131 37 L HA -0.244 4.097 4.340 0.001 0.000 0.210 37 L C 2.471 179.381 176.870 0.066 0.000 1.092 37 L CA 1.587 56.482 54.840 0.092 0.000 0.759 37 L CB -0.413 41.767 42.059 0.202 0.000 0.903 37 L HN 0.525 nan 8.230 nan 0.000 0.435 38 Q N -1.334 118.494 119.800 0.047 0.000 2.224 38 Q HA -0.150 4.190 4.340 0.001 0.000 0.203 38 Q C 2.133 178.155 176.000 0.035 0.000 0.970 38 Q CA 1.083 56.910 55.803 0.040 0.000 0.865 38 Q CB 0.131 28.884 28.738 0.026 0.000 0.922 38 Q HN 0.395 nan 8.270 nan 0.000 0.445 39 V N 0.587 120.520 119.914 0.031 0.000 2.488 39 V HA -0.204 3.917 4.120 0.001 0.000 0.246 39 V C 1.934 178.044 176.094 0.026 0.000 1.046 39 V CA 1.487 63.802 62.300 0.027 0.000 1.053 39 V CB -0.309 31.528 31.823 0.022 0.000 0.679 39 V HN 0.326 nan 8.190 nan 0.000 0.458 40 Q N -0.424 119.392 119.800 0.028 0.000 2.230 40 Q HA 0.089 4.430 4.340 0.001 0.000 0.202 40 Q C 0.373 176.390 176.000 0.028 0.000 0.963 40 Q CA 0.986 56.804 55.803 0.026 0.000 0.866 40 Q CB 0.213 28.967 28.738 0.027 0.000 0.931 40 Q HN 0.535 nan 8.270 nan 0.000 0.452 41 I N 1.645 122.236 120.570 0.034 0.000 2.698 41 I HA 0.257 4.428 4.170 0.001 0.000 0.276 41 I C -2.505 173.636 176.117 0.041 0.000 1.166 41 I CA -2.125 59.196 61.300 0.035 0.000 1.101 41 I CB 1.434 39.455 38.000 0.035 0.000 1.305 41 I HN -0.149 nan 8.210 nan 0.000 0.526 42 P HA 0.292 nan 4.420 nan 0.000 0.282 42 P C -0.190 177.136 177.300 0.043 0.000 1.249 42 P CA -0.317 62.806 63.100 0.038 0.000 0.806 42 P CB 1.109 32.827 31.700 0.031 0.000 0.984 43 A N 2.358 125.207 122.820 0.048 0.000 2.462 43 A HA 0.465 4.785 4.320 0.001 0.000 0.243 43 A C 0.812 178.420 177.584 0.040 0.000 1.076 43 A CA 0.091 52.159 52.037 0.051 0.000 0.773 43 A CB -0.636 18.397 19.000 0.055 0.000 1.010 43 A HN 0.657 nan 8.150 nan 0.000 0.493 44 T N 0.004 114.580 114.554 0.038 0.000 2.847 44 T HA 0.457 4.807 4.350 0.001 0.000 0.279 44 T C -1.972 172.745 174.700 0.028 0.000 0.984 44 T CA -1.382 60.736 62.100 0.030 0.000 0.988 44 T CB 0.777 69.661 68.868 0.026 0.000 1.040 44 T HN 0.302 nan 8.240 nan 0.000 0.528 45 P HA -0.045 nan 4.420 nan 0.000 0.216 45 P C 1.570 178.883 177.300 0.021 0.000 1.150 45 P CA 1.113 64.226 63.100 0.022 0.000 0.837 45 P CB -0.212 31.499 31.700 0.018 0.000 0.786 46 T N -1.272 113.294 114.554 0.020 0.000 2.788 46 T HA -0.109 4.241 4.350 0.001 0.000 0.268 46 T C 1.988 176.700 174.700 0.020 0.000 1.044 46 T CA 1.562 63.672 62.100 0.018 0.000 1.139 46 T CB -0.885 67.992 68.868 0.015 0.000 0.867 46 T HN 0.079 nan 8.240 nan 0.000 0.454 47 S N 1.084 116.799 115.700 0.026 0.000 2.359 47 S HA -0.054 4.417 4.470 0.001 0.000 0.224 47 S C 1.900 176.519 174.600 0.032 0.000 1.035 47 S CA 0.886 59.104 58.200 0.031 0.000 1.018 47 S CB -0.351 62.875 63.200 0.044 0.000 0.876 47 S HN 0.174 nan 8.310 nan 0.000 0.448 48 L N 1.757 123.001 121.223 0.035 0.000 2.072 48 L HA 0.036 4.377 4.340 0.001 0.000 0.205 48 L C 2.921 179.810 176.870 0.032 0.000 1.079 48 L CA 2.053 56.915 54.840 0.038 0.000 0.752 48 L CB -1.756 40.326 42.059 0.038 0.000 0.906 48 L HN 0.467 nan 8.230 nan 0.000 0.436 49 E N -0.896 119.319 120.200 0.026 0.000 2.077 49 E HA -0.223 4.128 4.350 0.001 0.000 0.193 49 E C 2.185 178.797 176.600 0.019 0.000 0.989 49 E CA 1.870 58.284 56.400 0.022 0.000 0.800 49 E CB -1.359 28.352 29.700 0.018 0.000 0.746 49 E HN 0.521 nan 8.360 nan 0.000 0.452 50 T N 0.006 114.569 114.554 0.015 0.000 2.788 50 T HA 0.096 4.447 4.350 0.001 0.000 0.268 50 T C 2.353 177.057 174.700 0.006 0.000 1.044 50 T CA 1.446 63.550 62.100 0.007 0.000 1.139 50 T CB -0.355 68.515 68.868 0.003 0.000 0.867 50 T HN 0.600 nan 8.240 nan 0.000 0.454 51 A N 1.458 124.285 122.820 0.012 0.000 1.898 51 A HA -0.067 4.253 4.320 0.001 0.000 0.216 51 A C 2.262 179.866 177.584 0.034 0.000 1.181 51 A CA 1.354 53.398 52.037 0.012 0.000 0.620 51 A CB -0.330 18.682 19.000 0.021 0.000 0.819 51 A HN 0.198 nan 8.150 nan 0.000 0.442 52 K N -0.118 120.307 120.400 0.042 0.000 2.009 52 K HA -0.128 4.192 4.320 0.001 0.000 0.210 52 K C 2.167 178.791 176.600 0.041 0.000 1.049 52 K CA 1.819 58.136 56.287 0.050 0.000 0.929 52 K CB -0.478 32.048 32.500 0.043 0.000 0.714 52 K HN 0.553 nan 8.250 nan 0.000 0.440 53 R N -0.199 120.318 120.500 0.027 0.000 2.096 53 R HA -0.091 4.250 4.340 0.001 0.000 0.235 53 R C 2.136 178.445 176.300 0.014 0.000 1.127 53 R CA 1.723 57.834 56.100 0.018 0.000 0.968 53 R CB -0.617 29.689 30.300 0.010 0.000 0.861 53 R HN 0.308 nan 8.270 nan 0.000 0.440 54 G N 0.608 109.416 108.800 0.014 0.000 2.442 54 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 54 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 54 G C 1.408 176.329 174.900 0.035 0.000 1.141 54 G CA 0.641 45.749 45.100 0.012 0.000 0.763 54 G HN 0.330 nan 8.290 nan 0.000 0.554 55 R N -0.268 120.267 120.500 0.058 0.000 2.075 55 R HA 0.018 4.359 4.340 0.001 0.000 0.232 55 R C 2.645 178.971 176.300 0.043 0.000 1.126 55 R CA 1.259 57.413 56.100 0.091 0.000 0.963 55 R CB -0.280 30.099 30.300 0.131 0.000 0.858 55 R HN 0.338 nan 8.270 nan 0.000 0.435 56 R N 1.359 121.876 120.500 0.028 0.000 2.075 56 R HA -0.126 4.215 4.340 0.001 0.000 0.232 56 R C 1.667 177.956 176.300 -0.019 0.000 1.126 56 R CA 1.579 57.682 56.100 0.005 0.000 0.963 56 R CB 0.037 30.345 30.300 0.013 0.000 0.858 56 R HN 0.253 nan 8.270 nan 0.000 0.435 57 E N -0.045 120.147 120.200 -0.013 0.000 2.106 57 E HA -0.138 4.212 4.350 0.001 0.000 0.192 57 E C 1.957 178.532 176.600 -0.042 0.000 0.984 57 E CA 0.992 57.376 56.400 -0.027 0.000 0.806 57 E CB -0.046 29.641 29.700 -0.022 0.000 0.750 57 E HN 0.494 nan 8.360 nan 0.000 0.458 58 A N 1.303 124.106 122.820 -0.027 0.000 1.877 58 A HA -0.181 4.139 4.320 0.001 0.000 0.216 58 A C 2.162 179.691 177.584 -0.093 0.000 1.186 58 A CA 1.074 53.089 52.037 -0.038 0.000 0.620 58 A CB -0.606 18.429 19.000 0.059 0.000 0.822 58 A HN 0.128 nan 8.150 nan 0.000 0.443 59 I N -0.013 120.485 120.570 -0.120 0.000 2.127 59 I HA -0.284 3.886 4.170 0.001 0.000 0.241 59 I C 1.928 177.942 176.117 -0.172 0.000 1.075 59 I CA 1.721 62.870 61.300 -0.252 0.000 1.334 59 I CB -0.544 37.245 38.000 -0.352 0.000 1.040 59 I HN 0.235 nan 8.210 nan 0.000 0.405 60 D N 0.735 121.071 120.400 -0.106 0.000 2.182 60 D HA -0.153 4.488 4.640 0.001 0.000 0.201 60 D C 2.165 178.423 176.300 -0.069 0.000 0.986 60 D CA 1.379 55.338 54.000 -0.068 0.000 0.847 60 D CB -0.112 40.661 40.800 -0.045 0.000 0.942 60 D HN 0.382 nan 8.370 nan 0.000 0.467 61 I N 0.550 121.068 120.570 -0.088 0.000 2.400 61 I HA -0.092 4.079 4.170 0.001 0.000 0.248 61 I C 2.343 178.392 176.117 -0.113 0.000 1.109 61 I CA 0.449 61.695 61.300 -0.091 0.000 1.425 61 I CB -0.101 37.839 38.000 -0.100 0.000 1.094 61 I HN -0.010 nan 8.210 nan 0.000 0.425 62 I N -1.007 119.468 120.570 -0.158 0.000 2.761 62 I HA -0.091 4.080 4.170 0.001 0.000 0.261 62 I C 1.917 177.984 176.117 -0.084 0.000 1.198 62 I CA 1.336 62.520 61.300 -0.193 0.000 1.482 62 I CB -0.566 37.233 38.000 -0.333 0.000 1.100 62 I HN 0.163 nan 8.210 nan 0.000 0.445 63 T N -2.283 112.236 114.554 -0.059 0.000 3.163 63 T HA 0.454 4.804 4.350 0.001 0.000 0.252 63 T C 1.490 176.187 174.700 -0.005 0.000 1.056 63 T CA 0.193 62.291 62.100 -0.003 0.000 0.947 63 T CB 0.044 68.922 68.868 0.016 0.000 1.016 63 T HN 0.676 nan 8.240 nan 0.000 0.554 64 G N 2.073 110.860 108.800 -0.022 0.000 2.166 64 G HA2 -0.351 3.609 3.960 0.001 0.000 0.260 64 G HA3 -0.351 3.609 3.960 0.001 0.000 0.260 64 G C 0.798 175.692 174.900 -0.011 0.000 0.986 64 G CA 0.588 45.680 45.100 -0.014 0.000 0.683 64 G HN 0.584 nan 8.290 nan 0.000 0.527 65 K N -0.278 120.113 120.400 -0.015 0.000 2.362 65 K HA 0.082 4.402 4.320 0.001 0.000 0.200 65 K C 0.623 177.214 176.600 -0.015 0.000 1.046 65 K CA 1.135 57.416 56.287 -0.011 0.000 0.952 65 K CB 0.126 32.620 32.500 -0.011 0.000 0.753 65 K HN 0.500 nan 8.250 nan 0.000 0.466 66 D N -0.447 119.940 120.400 -0.022 0.000 2.947 66 D HA 0.004 4.644 4.640 0.001 0.000 0.224 66 D C -0.923 175.361 176.300 -0.025 0.000 1.230 66 D CA -0.744 53.242 54.000 -0.023 0.000 0.871 66 D CB 1.457 42.240 40.800 -0.028 0.000 1.671 66 D HN -0.038 nan 8.370 nan 0.000 0.507 67 D N 1.856 122.244 120.400 -0.020 0.000 2.363 67 D HA 0.072 4.712 4.640 0.001 0.000 0.214 67 D C 0.181 176.468 176.300 -0.022 0.000 1.093 67 D CA -0.195 53.794 54.000 -0.019 0.000 0.837 67 D CB 0.041 40.834 40.800 -0.012 0.000 0.948 67 D HN 0.206 nan 8.370 nan 0.000 0.507 68 R N -0.024 120.459 120.500 -0.028 0.000 2.774 68 R HA 0.399 4.740 4.340 0.001 0.000 0.269 68 R C -0.169 176.106 176.300 -0.042 0.000 1.068 68 R CA -0.498 55.582 56.100 -0.032 0.000 1.180 68 R CB 1.001 31.280 30.300 -0.034 0.000 1.077 68 R HN -0.088 nan 8.270 nan 0.000 0.513 69 V N 2.820 122.707 119.914 -0.044 0.000 2.439 69 V HA 0.136 4.257 4.120 0.001 0.000 0.282 69 V C -0.231 175.816 176.094 -0.079 0.000 1.039 69 V CA -0.719 61.548 62.300 -0.056 0.000 0.913 69 V CB 1.444 33.242 31.823 -0.041 0.000 0.983 69 V HN 0.418 nan 8.190 nan 0.000 0.460 70 L N 6.906 128.066 121.223 -0.105 0.000 2.319 70 L HA 0.492 4.833 4.340 0.001 0.000 0.280 70 L C -0.338 176.442 176.870 -0.151 0.000 1.099 70 L CA 0.572 55.334 54.840 -0.131 0.000 0.828 70 L CB 1.197 43.159 42.059 -0.162 0.000 1.150 70 L HN 0.433 nan 8.230 nan 0.000 0.442 71 V N 6.922 126.743 119.914 -0.155 0.000 2.378 71 V HA 0.427 4.548 4.120 0.001 0.000 0.288 71 V C -0.185 175.785 176.094 -0.207 0.000 1.016 71 V CA -0.602 61.593 62.300 -0.174 0.000 0.840 71 V CB 1.469 33.216 31.823 -0.127 0.000 0.994 71 V HN 0.511 nan 8.190 nan 0.000 0.431 72 I N 5.873 126.285 120.570 -0.264 0.000 2.312 72 I HA 0.552 4.723 4.170 0.001 0.000 0.290 72 I C -0.197 175.811 176.117 -0.181 0.000 1.008 72 I CA -0.463 60.671 61.300 -0.278 0.000 1.226 72 I CB 1.325 39.067 38.000 -0.430 0.000 1.371 72 I HN 0.361 nan 8.210 nan 0.000 0.468 73 V N 5.761 125.614 119.914 -0.101 0.000 2.808 73 V HA 0.990 5.111 4.120 0.001 0.000 0.308 73 V C -0.127 175.989 176.094 0.036 0.000 1.099 73 V CA 0.369 62.647 62.300 -0.036 0.000 0.920 73 V CB 1.728 33.559 31.823 0.013 0.000 1.014 73 V HN 1.070 nan 8.190 nan 0.000 0.425 74 G N 6.281 115.065 108.800 -0.026 0.000 2.368 74 G HA2 0.277 4.238 3.960 0.001 0.000 0.269 74 G HA3 0.277 4.238 3.960 0.001 0.000 0.269 74 G C -3.520 171.220 174.900 -0.268 0.000 1.291 74 G CA -0.408 44.613 45.100 -0.133 0.000 0.903 74 G HN 0.615 nan 8.290 nan 0.000 0.483 75 P HA 0.284 nan 4.420 nan 0.000 0.275 75 P C 1.169 178.339 177.300 -0.217 0.000 1.228 75 P CA -0.114 62.821 63.100 -0.275 0.000 0.786 75 P CB 1.385 32.925 31.700 -0.266 0.000 0.927 76 C N 2.220 121.426 119.300 -0.157 0.000 2.401 76 C HA -0.060 4.400 4.460 0.001 0.000 0.276 76 C C 0.976 175.953 174.990 -0.020 0.000 1.233 76 C CA 1.890 60.834 59.018 -0.122 0.000 1.753 76 C CB -1.387 26.323 27.740 -0.050 0.000 2.029 76 C HN 0.757 nan 8.230 nan 0.000 0.478 77 S N -1.447 114.294 115.700 0.069 0.000 2.565 77 S HA 0.654 5.124 4.470 0.001 0.000 0.269 77 S C -1.155 173.578 174.600 0.222 0.000 1.153 77 S CA -0.764 57.558 58.200 0.203 0.000 0.835 77 S CB 0.875 64.273 63.200 0.329 0.000 1.122 77 S HN 0.321 nan 8.310 nan 0.000 0.462 78 I N 3.194 123.918 120.570 0.258 0.000 2.354 78 I HA 0.397 4.568 4.170 0.001 0.000 0.292 78 I C 0.988 177.329 176.117 0.372 0.000 0.989 78 I CA -0.689 60.732 61.300 0.201 0.000 1.188 78 I CB 1.339 39.417 38.000 0.130 0.000 1.342 78 I HN 0.982 nan 8.210 nan 0.000 0.457 79 H N 2.989 122.164 119.070 0.174 0.000 3.170 79 H HA 0.268 4.824 4.556 0.001 0.000 0.264 79 H C -0.748 174.609 175.328 0.048 0.000 1.113 79 H CA -0.200 55.932 56.048 0.141 0.000 1.194 79 H CB 0.915 30.549 29.762 -0.213 0.000 1.553 79 H HN 0.500 nan 8.280 nan 0.000 0.538 80 D N 1.001 121.161 120.400 -0.400 0.000 2.478 80 D HA 0.134 4.775 4.640 0.001 0.000 0.240 80 D C 0.587 176.786 176.300 -0.167 0.000 1.364 80 D CA -0.577 53.230 54.000 -0.322 0.000 0.987 80 D CB 1.356 41.818 40.800 -0.563 0.000 1.328 80 D HN -0.047 nan 8.370 nan 0.000 0.584 81 L N 3.558 124.745 121.223 -0.059 0.000 2.127 81 L HA -0.039 4.302 4.340 0.001 0.000 0.211 81 L C 2.546 179.410 176.870 -0.010 0.000 1.089 81 L CA 2.579 57.410 54.840 -0.014 0.000 0.757 81 L CB -0.766 41.300 42.059 0.012 0.000 0.899 81 L HN 0.699 nan 8.230 nan 0.000 0.434 82 E N -1.004 119.193 120.200 -0.005 0.000 2.190 82 E HA 0.121 4.472 4.350 0.001 0.000 0.191 82 E C 2.281 178.909 176.600 0.046 0.000 0.978 82 E CA 0.884 57.304 56.400 0.033 0.000 0.839 82 E CB -0.745 28.991 29.700 0.060 0.000 0.787 82 E HN 0.497 nan 8.360 nan 0.000 0.473 83 A N 0.906 123.720 122.820 -0.010 0.000 1.930 83 A HA 0.315 4.636 4.320 0.001 0.000 0.217 83 A C 2.752 180.286 177.584 -0.084 0.000 1.175 83 A CA 2.083 54.053 52.037 -0.112 0.000 0.627 83 A CB -0.512 18.258 19.000 -0.382 0.000 0.815 83 A HN 0.892 nan 8.150 nan 0.000 0.443 84 A N -1.129 121.648 122.820 -0.072 0.000 1.929 84 A HA -0.099 4.222 4.320 0.001 0.000 0.216 84 A C 2.105 179.711 177.584 0.036 0.000 1.176 84 A CA 1.836 53.857 52.037 -0.027 0.000 0.628 84 A CB -0.432 18.560 19.000 -0.014 0.000 0.816 84 A HN 0.492 nan 8.150 nan 0.000 0.444 85 Q N 0.125 119.939 119.800 0.023 0.000 2.135 85 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 85 Q C 1.935 177.937 176.000 0.003 0.000 0.981 85 Q CA 2.231 58.047 55.803 0.021 0.000 0.856 85 Q CB -0.272 28.477 28.738 0.018 0.000 0.902 85 Q HN 0.791 nan 8.270 nan 0.000 0.425 86 E N -1.459 118.746 120.200 0.008 0.000 2.047 86 E HA -0.234 4.116 4.350 0.001 0.000 0.191 86 E C 1.828 178.366 176.600 -0.103 0.000 0.987 86 E CA 1.038 57.420 56.400 -0.029 0.000 0.799 86 E CB -0.371 29.347 29.700 0.030 0.000 0.752 86 E HN 0.546 nan 8.360 nan 0.000 0.449 87 Y N 0.841 121.026 120.300 -0.190 0.000 2.114 87 Y HA -0.313 4.238 4.550 0.001 0.000 0.282 87 Y C 2.133 177.897 175.900 -0.227 0.000 1.165 87 Y CA 2.235 60.181 58.100 -0.255 0.000 1.148 87 Y CB -0.488 37.877 38.460 -0.158 0.000 0.972 87 Y HN 0.177 nan 8.280 nan 0.000 0.504 88 A N -0.205 122.630 122.820 0.024 0.000 1.933 88 A HA -0.171 4.149 4.320 0.001 0.000 0.218 88 A C 2.063 179.569 177.584 -0.130 0.000 1.175 88 A CA 1.719 53.746 52.037 -0.017 0.000 0.628 88 A CB -0.980 18.041 19.000 0.034 0.000 0.814 88 A HN 0.471 nan 8.150 nan 0.000 0.444 89 L N -0.157 120.982 121.223 -0.140 0.000 2.046 89 L HA -0.125 4.216 4.340 0.001 0.000 0.208 89 L C 2.603 179.338 176.870 -0.226 0.000 1.077 89 L CA 1.811 56.565 54.840 -0.143 0.000 0.747 89 L CB -1.207 40.781 42.059 -0.119 0.000 0.896 89 L HN 0.402 nan 8.230 nan 0.000 0.432 90 R N -1.151 119.096 120.500 -0.421 0.000 2.092 90 R HA -0.161 4.179 4.340 0.001 0.000 0.231 90 R C 2.097 178.156 176.300 -0.403 0.000 1.119 90 R CA 0.983 56.721 56.100 -0.603 0.000 0.970 90 R CB -0.535 28.962 30.300 -1.339 0.000 0.864 90 R HN 0.194 nan 8.270 nan 0.000 0.440 91 L N 1.439 122.408 121.223 -0.422 0.000 2.093 91 L HA -0.135 4.205 4.340 0.001 0.000 0.208 91 L C 2.143 179.014 176.870 0.002 0.000 1.085 91 L CA 1.831 56.634 54.840 -0.062 0.000 0.755 91 L CB -0.303 41.669 42.059 -0.145 0.000 0.904 91 L HN -0.104 nan 8.230 nan 0.000 0.435 92 K N 0.203 120.572 120.400 -0.053 0.000 2.076 92 K HA -0.159 4.161 4.320 0.001 0.000 0.204 92 K C 2.188 178.782 176.600 -0.011 0.000 1.051 92 K CA 1.637 57.909 56.287 -0.025 0.000 0.949 92 K CB -0.363 32.115 32.500 -0.036 0.000 0.726 92 K HN 0.304 nan 8.250 nan 0.000 0.443 93 K N 0.446 120.834 120.400 -0.020 0.000 2.032 93 K HA -0.132 4.189 4.320 0.001 0.000 0.209 93 K C 2.028 178.652 176.600 0.039 0.000 1.048 93 K CA 1.511 57.801 56.287 0.005 0.000 0.927 93 K CB -0.338 32.160 32.500 -0.004 0.000 0.712 93 K HN 0.250 nan 8.250 nan 0.000 0.441 94 L N 0.997 122.273 121.223 0.088 0.000 2.079 94 L HA -0.184 4.157 4.340 0.001 0.000 0.210 94 L C 2.471 179.367 176.870 0.045 0.000 1.081 94 L CA 2.083 56.983 54.840 0.101 0.000 0.752 94 L CB -0.526 41.649 42.059 0.194 0.000 0.896 94 L HN 0.377 nan 8.230 nan 0.000 0.433 95 S N -1.000 114.720 115.700 0.034 0.000 2.414 95 S HA -0.156 4.314 4.470 0.001 0.000 0.227 95 S C 1.489 176.091 174.600 0.003 0.000 1.022 95 S CA 0.987 59.194 58.200 0.011 0.000 0.958 95 S CB -0.154 63.049 63.200 0.005 0.000 0.797 95 S HN 0.441 nan 8.310 nan 0.000 0.493 96 D N 1.375 121.778 120.400 0.006 0.000 2.144 96 D HA -0.085 4.555 4.640 0.001 0.000 0.199 96 D C 1.902 178.203 176.300 0.002 0.000 0.984 96 D CA 1.175 55.176 54.000 0.002 0.000 0.834 96 D CB -0.318 40.483 40.800 0.002 0.000 0.955 96 D HN 0.724 nan 8.370 nan 0.000 0.465 97 E N 0.053 120.256 120.200 0.006 0.000 2.112 97 E HA -0.031 4.319 4.350 0.001 0.000 0.190 97 E C 1.578 178.176 176.600 -0.003 0.000 0.979 97 E CA 0.307 56.709 56.400 0.003 0.000 0.814 97 E CB 0.137 29.842 29.700 0.008 0.000 0.762 97 E HN 0.209 nan 8.360 nan 0.000 0.460 98 L N 1.240 122.460 121.223 -0.006 0.000 2.629 98 L HA 0.120 4.461 4.340 0.001 0.000 0.230 98 L C 1.739 178.600 176.870 -0.015 0.000 1.151 98 L CA 0.062 54.894 54.840 -0.013 0.000 0.924 98 L CB -0.061 41.986 42.059 -0.020 0.000 1.137 98 L HN 0.067 nan 8.230 nan 0.000 0.457 99 K N -0.137 120.256 120.400 -0.012 0.000 2.486 99 K HA 0.034 4.355 4.320 0.001 0.000 0.194 99 K C 1.733 178.325 176.600 -0.015 0.000 1.033 99 K CA 0.897 57.176 56.287 -0.014 0.000 1.004 99 K CB -0.189 32.303 32.500 -0.012 0.000 0.798 99 K HN 0.121 nan 8.250 nan 0.000 0.495 100 G N 0.231 109.024 108.800 -0.013 0.000 2.650 100 G HA2 -0.151 3.810 3.960 0.001 0.000 0.214 100 G HA3 -0.151 3.810 3.960 0.001 0.000 0.214 100 G C 1.069 175.960 174.900 -0.015 0.000 1.136 100 G CA 0.779 45.872 45.100 -0.012 0.000 0.789 100 G HN 0.557 nan 8.290 nan 0.000 0.536 101 D N -0.278 120.111 120.400 -0.017 0.000 2.531 101 D HA 0.534 5.174 4.640 0.001 0.000 0.263 101 D C 0.811 177.095 176.300 -0.026 0.000 1.057 101 D CA 0.027 54.015 54.000 -0.020 0.000 0.909 101 D CB 0.178 40.967 40.800 -0.019 0.000 1.236 101 D HN 0.226 nan 8.370 nan 0.000 0.494 102 L N 0.441 121.646 121.223 -0.029 0.000 2.381 102 L HA 0.611 4.951 4.340 0.001 0.000 0.268 102 L C -0.546 176.300 176.870 -0.040 0.000 0.997 102 L CA -0.962 53.854 54.840 -0.039 0.000 0.818 102 L CB 2.463 44.497 42.059 -0.043 0.000 1.310 102 L HN 0.113 nan 8.230 nan 0.000 0.416 103 S N 2.882 118.551 115.700 -0.052 0.000 2.456 103 S HA 0.668 5.139 4.470 0.001 0.000 0.316 103 S C -0.681 173.879 174.600 -0.066 0.000 1.089 103 S CA -0.459 57.711 58.200 -0.051 0.000 1.101 103 S CB 0.422 63.590 63.200 -0.055 0.000 0.995 103 S HN 0.447 nan 8.310 nan 0.000 0.468 104 I N 5.756 126.294 120.570 -0.054 0.000 2.377 104 I HA 0.521 4.691 4.170 0.001 0.000 0.293 104 I C -0.498 175.584 176.117 -0.060 0.000 0.987 104 I CA -0.658 60.608 61.300 -0.057 0.000 1.185 104 I CB 1.567 39.549 38.000 -0.029 0.000 1.341 104 I HN 0.551 nan 8.210 nan 0.000 0.455 105 I N 5.970 126.489 120.570 -0.085 0.000 2.647 105 I HA 0.387 4.558 4.170 0.001 0.000 0.295 105 I C -0.422 175.660 176.117 -0.059 0.000 1.078 105 I CA -0.688 60.564 61.300 -0.079 0.000 1.048 105 I CB 2.311 40.233 38.000 -0.130 0.000 1.239 105 I HN 0.538 nan 8.210 nan 0.000 0.421 106 M N 5.175 124.764 119.600 -0.018 0.000 2.180 106 M HA 0.398 4.878 4.480 0.001 0.000 0.358 106 M C -0.436 175.874 176.300 0.016 0.000 1.233 106 M CA -0.208 55.110 55.300 0.031 0.000 1.114 106 M CB 0.618 33.255 32.600 0.062 0.000 1.594 106 M HN 0.465 nan 8.290 nan 0.000 0.467 107 R N 3.833 124.343 120.500 0.015 0.000 2.248 107 R HA 0.404 4.745 4.340 0.001 0.000 0.328 107 R C -0.599 175.763 176.300 0.102 0.000 1.067 107 R CA -0.198 55.941 56.100 0.065 0.000 0.924 107 R CB 0.490 30.659 30.300 -0.219 0.000 1.013 107 R HN 0.730 nan 8.270 nan 0.000 0.454 108 A N 4.607 127.564 122.820 0.229 0.000 3.047 108 A HA 0.273 4.593 4.320 0.001 0.000 0.337 108 A C -1.183 176.647 177.584 0.410 0.000 1.143 108 A CA -0.558 51.599 52.037 0.201 0.000 0.905 108 A CB 0.183 19.170 19.000 -0.021 0.000 1.088 108 A HN 0.546 nan 8.150 nan 0.000 0.488 109 Y N 1.238 121.595 120.300 0.095 0.000 2.341 109 Y HA 0.348 4.899 4.550 0.001 0.000 0.340 109 Y C 0.929 176.885 175.900 0.094 0.000 0.997 109 Y CA -1.077 57.083 58.100 0.100 0.000 1.149 109 Y CB 1.272 39.772 38.460 0.066 0.000 1.171 109 Y HN 0.468 nan 8.280 nan 0.000 0.494 110 L N 1.707 123.031 121.223 0.167 0.000 2.701 110 L HA 0.251 4.591 4.340 0.001 0.000 0.238 110 L C 0.663 177.482 176.870 -0.085 0.000 1.106 110 L CA 0.344 55.212 54.840 0.047 0.000 0.898 110 L CB 0.322 42.392 42.059 0.019 0.000 1.188 110 L HN 0.694 nan 8.230 nan 0.000 0.508 111 E N 0.856 121.015 120.200 -0.067 0.000 2.218 111 E HA 0.614 4.965 4.350 0.001 0.000 0.263 111 E C -0.477 176.084 176.600 -0.064 0.000 0.879 111 E CA -0.431 55.902 56.400 -0.113 0.000 0.762 111 E CB 1.354 31.003 29.700 -0.086 0.000 1.166 111 E HN 0.154 nan 8.360 nan 0.000 0.415 112 K N 3.399 123.744 120.400 -0.091 0.000 2.358 112 K HA 0.784 5.105 4.320 0.001 0.000 0.260 112 K C -2.294 174.294 176.600 -0.021 0.000 0.956 112 K CA -1.456 54.821 56.287 -0.017 0.000 0.834 112 K CB 0.821 33.328 32.500 0.012 0.000 1.102 112 K HN 0.567 nan 8.250 nan 0.000 0.431 120 K N 3.799 124.029 120.400 -0.283 0.000 2.358 120 K HA 0.538 4.858 4.320 0.001 0.000 0.197 120 K C 0.764 176.957 176.600 -0.679 0.000 1.025 120 K CA 0.628 56.728 56.287 -0.312 0.000 1.104 120 K CB 0.681 33.103 32.500 -0.131 0.000 0.855 120 K HN 0.706 nan 8.250 nan 0.000 0.531 121 G N 0.507 108.320 108.800 -1.645 0.000 2.384 121 G HA2 -0.214 3.747 3.960 0.001 0.000 0.668 121 G HA3 -0.214 3.747 3.960 0.001 0.000 0.668 121 G C -0.073 174.135 174.900 -1.154 0.000 1.280 121 G CA -0.526 43.450 45.100 -1.874 0.000 0.992 121 G HN 0.029 nan 8.290 nan 0.000 0.512 122 L N 0.320 121.255 121.223 -0.480 0.000 2.042 122 L HA 0.136 4.477 4.340 0.001 0.000 0.210 122 L C 2.713 179.534 176.870 -0.082 0.000 1.076 122 L CA 2.652 57.483 54.840 -0.015 0.000 0.749 122 L CB -0.591 41.536 42.059 0.113 0.000 0.893 122 L HN 0.635 nan 8.230 nan 0.000 0.432 123 I N -0.487 119.991 120.570 -0.153 0.000 2.163 123 I HA -0.280 3.891 4.170 0.001 0.000 0.240 123 I C 2.224 178.279 176.117 -0.103 0.000 1.081 123 I CA 1.674 62.893 61.300 -0.136 0.000 1.353 123 I CB -0.409 37.495 38.000 -0.160 0.000 1.054 123 I HN 0.374 nan 8.210 nan 0.000 0.407 124 N N 0.113 118.739 118.700 -0.122 0.000 2.244 124 N HA -0.189 4.551 4.740 0.001 0.000 0.183 124 N C 0.232 175.766 175.510 0.041 0.000 1.016 124 N CA 1.283 54.319 53.050 -0.023 0.000 0.866 124 N CB 0.210 38.674 38.487 -0.038 0.000 0.980 124 N HN 0.179 nan 8.380 nan 0.000 0.430 125 D N -1.794 118.572 120.400 -0.057 0.000 2.978 125 D HA 0.173 4.813 4.640 0.001 0.000 0.268 125 D C -2.206 174.181 176.300 0.145 0.000 1.252 125 D CA -1.315 52.669 54.000 -0.026 0.000 0.771 125 D CB 0.827 41.567 40.800 -0.100 0.000 1.361 125 D HN 0.061 nan 8.370 nan 0.000 0.558 126 P HA -0.064 nan 4.420 nan 0.000 0.222 126 P C 0.379 177.764 177.300 0.142 0.000 1.147 126 P CA 0.811 64.002 63.100 0.152 0.000 0.790 126 P CB 0.503 32.241 31.700 0.062 0.000 0.780 127 D N -0.407 120.035 120.400 0.070 0.000 2.340 127 D HA 0.034 4.675 4.640 0.001 0.000 0.220 127 D C 0.801 177.104 176.300 0.004 0.000 1.039 127 D CA 0.072 54.087 54.000 0.026 0.000 0.866 127 D CB -0.032 40.760 40.800 -0.013 0.000 0.913 127 D HN -0.085 nan 8.370 nan 0.000 0.523 128 V N 1.276 121.237 119.914 0.079 0.000 5.117 128 V HA -0.335 3.785 4.120 0.001 0.000 0.285 128 V C 0.497 176.524 176.094 -0.113 0.000 0.490 128 V CA 1.309 63.580 62.300 -0.048 0.000 0.728 128 V CB -2.361 29.242 31.823 -0.365 0.000 0.597 128 V HN 0.407 nan 8.190 nan 0.000 1.265 129 N N -0.148 118.491 118.700 -0.102 0.000 3.492 129 N HA 0.330 5.071 4.740 0.001 0.000 0.352 129 N C -0.158 175.243 175.510 -0.182 0.000 1.517 129 N CA -0.237 52.746 53.050 -0.111 0.000 0.629 129 N CB 0.475 38.911 38.487 -0.084 0.000 2.162 129 N HN 0.236 nan 8.380 nan 0.000 0.598 130 N N -1.392 117.202 118.700 -0.177 0.000 2.735 130 N HA 0.246 4.986 4.740 0.001 0.000 0.312 130 N C -0.416 174.838 175.510 -0.426 0.000 1.843 130 N CA -0.140 52.694 53.050 -0.360 0.000 0.945 130 N CB 0.734 39.215 38.487 -0.009 0.000 1.299 130 N HN 0.645 nan 8.380 nan 0.000 0.489 131 T N -2.683 111.584 114.554 -0.478 0.000 3.015 131 T HA 0.139 4.490 4.350 0.001 0.000 0.250 131 T C 0.523 175.198 174.700 -0.042 0.000 1.057 131 T CA -0.076 61.922 62.100 -0.170 0.000 1.066 131 T CB -0.351 68.473 68.868 -0.073 0.000 0.959 131 T HN 0.246 nan 8.240 nan 0.000 0.488 132 F N 1.435 121.402 119.950 0.028 0.000 3.071 132 F HA -0.137 4.390 4.527 0.001 0.000 0.295 132 F C 0.300 176.097 175.800 -0.005 0.000 0.919 132 F CA -0.007 57.997 58.000 0.006 0.000 1.050 132 F CB -2.418 36.581 39.000 -0.003 0.000 1.040 132 F HN 0.296 nan 8.300 nan 0.000 0.692 133 N N 1.989 120.725 118.700 0.059 0.000 2.663 133 N HA 0.264 5.004 4.740 0.001 0.000 0.250 133 N C 0.921 176.443 175.510 0.021 0.000 1.129 133 N CA 0.083 53.157 53.050 0.041 0.000 0.995 133 N CB 0.083 38.579 38.487 0.015 0.000 1.324 133 N HN 0.522 nan 8.380 nan 0.000 0.512 134 I N 1.369 121.955 120.570 0.027 0.000 2.439 134 I HA -0.200 3.971 4.170 0.001 0.000 0.251 134 I C 1.769 177.844 176.117 -0.069 0.000 1.139 134 I CA 0.361 61.648 61.300 -0.022 0.000 1.438 134 I CB -0.029 37.959 38.000 -0.020 0.000 1.085 134 I HN 0.462 nan 8.210 nan 0.000 0.427 135 N N 1.176 119.850 118.700 -0.044 0.000 2.084 135 N HA -0.246 4.495 4.740 0.001 0.000 0.190 135 N C 1.839 177.319 175.510 -0.049 0.000 1.030 135 N CA 1.331 54.350 53.050 -0.052 0.000 0.849 135 N CB -0.275 38.202 38.487 -0.016 0.000 1.012 135 N HN 0.346 nan 8.380 nan 0.000 0.423 136 K N 0.689 121.073 120.400 -0.027 0.000 2.063 136 K HA -0.119 4.201 4.320 0.001 0.000 0.208 136 K C 2.034 178.611 176.600 -0.038 0.000 1.048 136 K CA 1.592 57.865 56.287 -0.023 0.000 0.928 136 K CB -0.365 32.131 32.500 -0.007 0.000 0.713 136 K HN 0.155 nan 8.250 nan 0.000 0.442 137 G N 1.285 110.055 108.800 -0.049 0.000 2.421 137 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 137 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 137 G C 1.487 176.316 174.900 -0.119 0.000 1.171 137 G CA 0.852 45.911 45.100 -0.070 0.000 0.775 137 G HN 0.232 nan 8.290 nan 0.000 0.543 138 L N -0.183 120.942 121.223 -0.164 0.000 2.046 138 L HA -0.127 4.214 4.340 0.001 0.000 0.208 138 L C 3.187 179.971 176.870 -0.142 0.000 1.077 138 L CA 1.291 55.992 54.840 -0.230 0.000 0.747 138 L CB -0.424 41.405 42.059 -0.383 0.000 0.896 138 L HN 0.277 nan 8.230 nan 0.000 0.432 139 Q N -0.773 118.975 119.800 -0.087 0.000 2.119 139 Q HA -0.145 4.195 4.340 0.001 0.000 0.201 139 Q C 2.409 178.380 176.000 -0.048 0.000 0.972 139 Q CA 1.705 57.481 55.803 -0.044 0.000 0.847 139 Q CB -0.057 28.668 28.738 -0.021 0.000 0.903 139 Q HN 0.433 nan 8.270 nan 0.000 0.433 140 S N 0.864 116.534 115.700 -0.051 0.000 2.383 140 S HA -0.104 4.367 4.470 0.001 0.000 0.227 140 S C 2.096 176.654 174.600 -0.069 0.000 1.026 140 S CA 0.858 59.036 58.200 -0.036 0.000 0.981 140 S CB -0.236 62.955 63.200 -0.014 0.000 0.818 140 S HN 0.477 nan 8.310 nan 0.000 0.472 141 A N 1.943 124.679 122.820 -0.140 0.000 1.908 141 A HA -0.153 4.167 4.320 0.001 0.000 0.218 141 A C 2.097 179.445 177.584 -0.394 0.000 1.181 141 A CA 1.797 53.657 52.037 -0.295 0.000 0.627 141 A CB -0.532 18.246 19.000 -0.370 0.000 0.818 141 A HN 0.436 nan 8.150 nan 0.000 0.445 142 R N -1.172 119.186 120.500 -0.236 0.000 2.090 142 R HA -0.142 4.198 4.340 0.001 0.000 0.228 142 R C 2.353 178.648 176.300 -0.010 0.000 1.110 142 R CA 1.586 57.607 56.100 -0.130 0.000 0.973 142 R CB -0.210 30.073 30.300 -0.029 0.000 0.869 142 R HN 0.528 nan 8.270 nan 0.000 0.440 143 Q N 0.621 120.417 119.800 -0.008 0.000 2.079 143 Q HA -0.141 4.199 4.340 0.001 0.000 0.200 143 Q C 1.921 177.962 176.000 0.069 0.000 0.974 143 Q CA 1.504 57.326 55.803 0.033 0.000 0.840 143 Q CB -0.355 28.393 28.738 0.018 0.000 0.898 143 Q HN 0.364 nan 8.270 nan 0.000 0.430 144 L N -0.464 120.801 121.223 0.071 0.000 2.013 144 L HA -0.161 4.180 4.340 0.001 0.000 0.212 144 L C 1.806 178.852 176.870 0.294 0.000 1.073 144 L CA 1.868 56.801 54.840 0.155 0.000 0.753 144 L CB -0.641 41.516 42.059 0.162 0.000 0.890 144 L HN 0.226 nan 8.230 nan 0.000 0.432 145 F N -1.300 118.665 119.950 0.024 0.000 2.234 145 F HA -0.025 4.503 4.527 0.001 0.000 0.296 145 F C 2.492 178.305 175.800 0.022 0.000 1.089 145 F CA 0.854 58.867 58.000 0.023 0.000 1.343 145 F CB -1.327 37.686 39.000 0.022 0.000 1.040 145 F HN -0.081 nan 8.300 nan 0.000 0.498 146 V N 0.583 120.626 119.914 0.215 0.000 2.295 146 V HA -0.312 3.809 4.120 0.001 0.000 0.246 146 V C 1.950 178.097 176.094 0.089 0.000 1.049 146 V CA 2.098 64.472 62.300 0.124 0.000 1.024 146 V CB -0.860 31.018 31.823 0.092 0.000 0.648 146 V HN 0.346 nan 8.190 nan 0.000 0.447 147 N N -0.026 118.727 118.700 0.088 0.000 2.104 147 N HA -0.170 4.571 4.740 0.001 0.000 0.190 147 N C 1.809 177.350 175.510 0.051 0.000 1.024 147 N CA 1.305 54.391 53.050 0.060 0.000 0.853 147 N CB -0.201 38.320 38.487 0.057 0.000 1.008 147 N HN 0.384 nan 8.380 nan 0.000 0.424 148 L N 0.279 121.540 121.223 0.063 0.000 2.044 148 L HA -0.105 4.235 4.340 0.001 0.000 0.205 148 L C 2.716 179.594 176.870 0.013 0.000 1.075 148 L CA 1.318 56.177 54.840 0.032 0.000 0.747 148 L CB -1.015 41.056 42.059 0.019 0.000 0.903 148 L HN 0.376 nan 8.230 nan 0.000 0.435 149 T N -3.645 110.918 114.554 0.015 0.000 2.951 149 T HA -0.149 4.202 4.350 0.001 0.000 0.268 149 T C 1.572 176.281 174.700 0.015 0.000 1.073 149 T CA 1.306 63.409 62.100 0.005 0.000 1.134 149 T CB -0.546 68.326 68.868 0.008 0.000 0.884 149 T HN 0.184 nan 8.240 nan 0.000 0.479 150 N N 2.010 120.725 118.700 0.025 0.000 2.272 150 N HA -0.044 4.696 4.740 0.001 0.000 0.185 150 N C 1.584 177.101 175.510 0.012 0.000 1.014 150 N CA 1.214 54.277 53.050 0.022 0.000 0.870 150 N CB -0.622 37.882 38.487 0.027 0.000 0.975 150 N HN 0.815 nan 8.380 nan 0.000 0.433 151 I N -4.731 115.844 120.570 0.008 0.000 3.793 151 I HA 0.435 4.606 4.170 0.001 0.000 0.315 151 I C 1.044 177.160 176.117 -0.002 0.000 1.275 151 I CA 0.333 61.633 61.300 0.001 0.000 1.214 151 I CB -0.094 37.904 38.000 -0.005 0.000 1.018 151 I HN 0.057 nan 8.210 nan 0.000 0.439 152 G N 1.830 110.630 108.800 -0.000 0.000 2.131 152 G HA2 -0.228 3.733 3.960 0.001 0.000 0.223 152 G HA3 -0.228 3.733 3.960 0.001 0.000 0.223 152 G C -0.380 174.516 174.900 -0.008 0.000 0.990 152 G CA 0.097 45.195 45.100 -0.003 0.000 0.671 152 G HN 0.370 nan 8.290 nan 0.000 0.521 153 L N 1.866 123.083 121.223 -0.010 0.000 2.276 153 L HA 0.722 5.063 4.340 0.001 0.000 0.286 153 L C -2.093 174.760 176.870 -0.028 0.000 1.024 153 L CA -2.716 52.115 54.840 -0.015 0.000 0.826 153 L CB 1.097 43.150 42.059 -0.010 0.000 1.211 153 L HN -0.099 nan 8.230 nan 0.000 0.422 154 P HA 0.294 nan 4.420 nan 0.000 0.272 154 P C -0.842 176.411 177.300 -0.077 0.000 1.230 154 P CA -0.063 63.007 63.100 -0.050 0.000 0.788 154 P CB 0.586 32.266 31.700 -0.034 0.000 0.949 155 I N -2.444 118.047 120.570 -0.132 0.000 2.934 155 I HA 0.931 5.101 4.170 0.001 0.000 0.306 155 I C -0.492 175.530 176.117 -0.159 0.000 1.110 155 I CA -1.161 60.029 61.300 -0.183 0.000 1.019 155 I CB 2.566 40.356 38.000 -0.349 0.000 1.227 155 I HN 0.383 nan 8.210 nan 0.000 0.434 156 G N 1.344 110.110 108.800 -0.057 0.000 2.667 156 G HA2 0.614 4.574 3.960 0.001 0.000 0.298 156 G HA3 0.614 4.574 3.960 0.001 0.000 0.298 156 G C -1.813 173.174 174.900 0.145 0.000 1.377 156 G CA -0.513 44.674 45.100 0.144 0.000 0.964 156 G HN 0.720 nan 8.290 nan 0.000 0.493 157 S N -0.979 114.701 115.700 -0.032 0.000 2.618 157 S HA 0.758 5.228 4.470 0.001 0.000 0.277 157 S C -0.201 174.082 174.600 -0.529 0.000 1.138 157 S CA 0.158 58.184 58.200 -0.289 0.000 0.844 157 S CB 1.596 64.756 63.200 -0.066 0.000 1.127 157 S HN 1.256 nan 8.310 nan 0.000 0.474 158 E N 2.717 122.398 120.200 -0.864 0.000 2.227 158 E HA 0.576 4.926 4.350 0.001 0.000 0.282 158 E C -0.495 175.937 176.600 -0.281 0.000 1.015 158 E CA -0.489 55.556 56.400 -0.592 0.000 0.823 158 E CB 0.549 29.893 29.700 -0.593 0.000 1.081 158 E HN 0.574 nan 8.360 nan 0.000 0.396 159 M N 4.091 123.590 119.600 -0.169 0.000 2.061 159 M HA 0.303 4.783 4.480 0.001 0.000 0.346 159 M C -0.004 176.313 176.300 0.028 0.000 1.112 159 M CA -0.327 54.944 55.300 -0.048 0.000 1.021 159 M CB 0.912 33.508 32.600 -0.007 0.000 1.530 159 M HN 0.698 nan 8.290 nan 0.000 0.437 160 L N 2.154 123.402 121.223 0.040 0.000 2.590 160 L HA 0.371 4.711 4.340 0.001 0.000 0.181 160 L C 0.637 177.629 176.870 0.202 0.000 1.134 160 L CA 1.190 56.095 54.840 0.108 0.000 0.850 160 L CB -0.014 42.049 42.059 0.006 0.000 1.172 160 L HN 0.606 nan 8.230 nan 0.000 0.498 161 D N -0.091 120.353 120.400 0.072 0.000 2.414 161 D HA -0.019 4.622 4.640 0.001 0.000 0.242 161 D C 0.605 176.911 176.300 0.010 0.000 1.129 161 D CA 0.838 54.861 54.000 0.038 0.000 0.885 161 D CB 1.596 42.402 40.800 0.010 0.000 1.198 161 D HN 0.427 nan 8.370 nan 0.000 0.437 162 T N 1.045 115.573 114.554 -0.044 0.000 3.169 162 T HA 0.137 4.488 4.350 0.001 0.000 0.250 162 T C 1.805 176.527 174.700 0.036 0.000 1.111 162 T CA 0.035 62.106 62.100 -0.047 0.000 1.010 162 T CB -0.163 68.632 68.868 -0.121 0.000 0.984 162 T HN 0.454 nan 8.240 nan 0.000 0.537 163 I N 1.435 122.046 120.570 0.068 0.000 3.172 163 I HA 0.013 4.184 4.170 0.001 0.000 0.278 163 I C 2.772 179.019 176.117 0.216 0.000 1.174 163 I CA 0.684 62.063 61.300 0.131 0.000 1.445 163 I CB -0.092 37.991 38.000 0.137 0.000 1.175 163 I HN 0.339 nan 8.210 nan 0.000 0.447 164 S N 1.891 117.691 115.700 0.166 0.000 2.383 164 S HA -0.075 4.395 4.470 0.001 0.000 0.229 164 S C -0.410 174.324 174.600 0.223 0.000 1.030 164 S CA 1.021 59.334 58.200 0.189 0.000 1.002 164 S CB -1.783 61.426 63.200 0.015 0.000 0.829 164 S HN 0.198 nan 8.310 nan 0.000 0.467 165 P HA -0.091 nan 4.420 nan 0.000 0.217 165 P C 1.628 179.023 177.300 0.158 0.000 1.148 165 P CA 1.155 64.359 63.100 0.174 0.000 0.828 165 P CB -0.193 31.595 31.700 0.146 0.000 0.783 166 Q N -1.707 118.161 119.800 0.113 0.000 2.181 166 Q HA -0.192 4.149 4.340 0.001 0.000 0.205 166 Q C 1.820 177.763 176.000 -0.096 0.000 0.980 166 Q CA 1.566 57.360 55.803 -0.015 0.000 0.862 166 Q CB -0.722 27.954 28.738 -0.104 0.000 0.905 166 Q HN 0.476 nan 8.270 nan 0.000 0.429 167 Y N -1.118 119.199 120.300 0.029 0.000 2.457 167 Y HA -0.070 4.481 4.550 0.001 0.000 0.292 167 Y C 1.830 177.739 175.900 0.016 0.000 1.125 167 Y CA 0.558 58.664 58.100 0.010 0.000 1.254 167 Y CB 0.487 38.932 38.460 -0.025 0.000 1.012 167 Y HN 0.034 nan 8.280 nan 0.000 0.555 168 L N -2.535 118.799 121.223 0.185 0.000 3.076 168 L HA 0.352 4.693 4.340 0.001 0.000 0.271 168 L C 2.051 179.061 176.870 0.234 0.000 1.152 168 L CA 0.725 55.674 54.840 0.182 0.000 0.996 168 L CB -1.005 41.132 42.059 0.130 0.000 1.453 168 L HN 0.066 nan 8.230 nan 0.000 0.571 169 A N 1.206 124.157 122.820 0.217 0.000 1.972 169 A HA -0.215 4.105 4.320 0.001 0.000 0.219 169 A C 1.770 179.493 177.584 0.233 0.000 1.169 169 A CA 1.869 54.077 52.037 0.284 0.000 0.635 169 A CB -0.443 18.752 19.000 0.325 0.000 0.810 169 A HN 0.568 nan 8.150 nan 0.000 0.446 170 D N 0.419 120.920 120.400 0.168 0.000 2.271 170 D HA -0.187 4.453 4.640 0.001 0.000 0.207 170 D C 1.384 177.753 176.300 0.114 0.000 0.983 170 D CA 1.197 55.276 54.000 0.132 0.000 0.878 170 D CB -0.543 40.315 40.800 0.098 0.000 0.920 170 D HN 0.517 nan 8.370 nan 0.000 0.479 171 L N -0.001 121.298 121.223 0.126 0.000 2.640 171 L HA 0.189 4.529 4.340 0.001 0.000 0.230 171 L C 0.239 177.091 176.870 -0.029 0.000 1.123 171 L CA -0.213 54.681 54.840 0.090 0.000 0.900 171 L CB 0.868 43.049 42.059 0.204 0.000 1.146 171 L HN -0.178 nan 8.230 nan 0.000 0.484 172 V N -0.755 119.102 119.914 -0.095 0.000 2.472 172 V HA 0.211 4.331 4.120 0.001 0.000 0.290 172 V C 0.794 176.648 176.094 -0.400 0.000 1.037 172 V CA -0.050 62.038 62.300 -0.354 0.000 0.908 172 V CB 1.814 33.291 31.823 -0.577 0.000 0.985 172 V HN 0.088 nan 8.190 nan 0.000 0.454 173 S N 3.446 118.966 115.700 -0.300 0.000 2.539 173 S HA 0.356 4.827 4.470 0.001 0.000 0.221 173 S C -0.298 174.309 174.600 0.010 0.000 0.987 173 S CA 0.015 58.155 58.200 -0.100 0.000 0.929 173 S CB 0.092 63.292 63.200 -0.001 0.000 0.832 173 S HN 0.652 nan 8.310 nan 0.000 0.492 174 F N 0.313 120.042 119.950 -0.368 0.000 2.672 174 F HA 0.619 5.146 4.527 0.001 0.000 0.311 174 F C -0.938 174.758 175.800 -0.172 0.000 1.113 174 F CA -0.508 57.443 58.000 -0.083 0.000 0.996 174 F CB 0.629 39.639 39.000 0.017 0.000 1.286 174 F HN -0.052 nan 8.300 nan 0.000 0.441 175 G N 2.528 110.809 108.800 -0.866 0.000 2.638 175 G HA2 0.812 4.773 3.960 0.001 0.000 0.302 175 G HA3 0.812 4.773 3.960 0.001 0.000 0.302 175 G C -2.189 172.101 174.900 -1.017 0.000 1.365 175 G CA -0.519 44.213 45.100 -0.614 0.000 0.987 175 G HN 1.138 nan 8.290 nan 0.000 0.495 176 A N 1.720 124.169 122.820 -0.618 0.000 2.386 176 A HA 0.768 5.089 4.320 0.001 0.000 0.311 176 A C -0.835 176.542 177.584 -0.345 0.000 1.068 176 A CA -0.606 51.163 52.037 -0.446 0.000 0.743 176 A CB 1.307 20.289 19.000 -0.030 0.000 1.258 176 A HN 0.565 nan 8.150 nan 0.000 0.429 177 I N 2.584 122.917 120.570 -0.396 0.000 2.339 177 I HA 0.336 4.507 4.170 0.001 0.000 0.290 177 I C 1.155 177.190 176.117 -0.136 0.000 0.994 177 I CA -0.087 61.041 61.300 -0.288 0.000 1.191 177 I CB 0.686 38.446 38.000 -0.399 0.000 1.343 177 I HN 0.812 nan 8.210 nan 0.000 0.458 178 G N 3.995 112.732 108.800 -0.105 0.000 2.614 178 G HA2 0.271 4.232 3.960 0.001 0.000 0.239 178 G HA3 0.271 4.232 3.960 0.001 0.000 0.239 178 G C 0.949 175.836 174.900 -0.022 0.000 1.240 178 G CA 0.173 45.252 45.100 -0.036 0.000 0.842 178 G HN 0.794 nan 8.290 nan 0.000 0.584 179 A N 0.939 123.767 122.820 0.014 0.000 2.067 179 A HA -0.035 4.286 4.320 0.001 0.000 0.219 179 A C 2.375 179.959 177.584 0.000 0.000 1.158 179 A CA 1.202 53.253 52.037 0.024 0.000 0.661 179 A CB -0.181 18.843 19.000 0.041 0.000 0.801 179 A HN 0.666 nan 8.150 nan 0.000 0.452 180 R N -0.724 119.763 120.500 -0.022 0.000 2.236 180 R HA -0.031 4.309 4.340 0.001 0.000 0.208 180 R C 1.195 177.452 176.300 -0.072 0.000 1.036 180 R CA 1.484 57.562 56.100 -0.036 0.000 1.001 180 R CB -0.048 30.229 30.300 -0.038 0.000 0.896 180 R HN 0.667 nan 8.270 nan 0.000 0.464 181 T N -4.112 110.366 114.554 -0.127 0.000 3.084 181 T HA 0.128 4.479 4.350 0.001 0.000 0.270 181 T C 1.367 176.013 174.700 -0.089 0.000 1.008 181 T CA -0.174 61.800 62.100 -0.210 0.000 0.900 181 T CB 0.594 69.077 68.868 -0.641 0.000 1.084 181 T HN -0.102 nan 8.240 nan 0.000 0.538 182 T N 2.453 117.012 114.554 0.008 0.000 2.624 182 T HA -0.189 4.162 4.350 0.001 0.000 0.266 182 T C 2.223 176.926 174.700 0.006 0.000 1.050 182 T CA 2.400 64.554 62.100 0.091 0.000 1.163 182 T CB -0.715 68.197 68.868 0.073 0.000 0.861 182 T HN 0.786 nan 8.240 nan 0.000 0.443 183 E N 0.960 121.150 120.200 -0.018 0.000 2.489 183 E HA 0.253 4.604 4.350 0.001 0.000 0.193 183 E C 1.229 177.816 176.600 -0.022 0.000 1.057 183 E CA 0.521 56.899 56.400 -0.037 0.000 0.866 183 E CB -0.298 29.384 29.700 -0.031 0.000 0.916 183 E HN 0.483 nan 8.360 nan 0.000 0.500 184 S N 0.249 115.954 115.700 0.007 0.000 2.498 184 S HA 0.088 4.558 4.470 0.001 0.000 0.281 184 S C 1.251 175.870 174.600 0.031 0.000 1.265 184 S CA 0.189 58.419 58.200 0.050 0.000 1.071 184 S CB 1.260 64.556 63.200 0.159 0.000 0.894 184 S HN 0.420 nan 8.310 nan 0.000 0.491 185 Q N 4.738 124.521 119.800 -0.028 0.000 2.124 185 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 185 Q C 1.659 177.559 176.000 -0.168 0.000 0.977 185 Q CA 1.947 57.691 55.803 -0.099 0.000 0.850 185 Q CB -0.372 28.311 28.738 -0.092 0.000 0.901 185 Q HN 0.920 nan 8.270 nan 0.000 0.429 186 L N -0.748 120.391 121.223 -0.141 0.000 2.046 186 L HA -0.215 4.126 4.340 0.001 0.000 0.208 186 L C 2.165 178.808 176.870 -0.379 0.000 1.077 186 L CA 1.693 56.354 54.840 -0.299 0.000 0.747 186 L CB -0.661 41.233 42.059 -0.276 0.000 0.896 186 L HN 0.383 nan 8.230 nan 0.000 0.432 187 H N -0.561 118.425 119.070 -0.140 0.000 2.428 187 H HA -0.042 4.515 4.556 0.001 0.000 0.296 187 H C 2.417 177.727 175.328 -0.031 0.000 1.062 187 H CA 0.987 56.988 56.048 -0.079 0.000 1.350 187 H CB -0.006 29.751 29.762 -0.009 0.000 1.403 187 H HN 0.164 nan 8.280 nan 0.000 0.533 188 R N 0.534 121.063 120.500 0.049 0.000 2.092 188 R HA -0.093 4.247 4.340 0.001 0.000 0.231 188 R C 1.967 178.155 176.300 -0.187 0.000 1.119 188 R CA 1.377 57.479 56.100 0.003 0.000 0.970 188 R CB -0.003 30.220 30.300 -0.129 0.000 0.864 188 R HN 0.496 nan 8.270 nan 0.000 0.440 189 E N 0.595 120.527 120.200 -0.447 0.000 2.072 189 E HA -0.196 4.154 4.350 0.001 0.000 0.191 189 E C 1.917 178.229 176.600 -0.481 0.000 0.985 189 E CA 0.874 56.879 56.400 -0.659 0.000 0.801 189 E CB -0.095 29.003 29.700 -1.003 0.000 0.750 189 E HN 0.103 nan 8.360 nan 0.000 0.452 190 L N 1.176 122.127 121.223 -0.453 0.000 2.012 190 L HA -0.182 4.158 4.340 0.001 0.000 0.210 190 L C 2.259 179.067 176.870 -0.103 0.000 1.073 190 L CA 2.128 56.827 54.840 -0.236 0.000 0.748 190 L CB -0.596 41.328 42.059 -0.225 0.000 0.891 190 L HN 0.057 nan 8.230 nan 0.000 0.431 191 A N -0.865 121.913 122.820 -0.070 0.000 1.978 191 A HA -0.241 4.080 4.320 0.001 0.000 0.220 191 A C 2.473 180.047 177.584 -0.016 0.000 1.170 191 A CA 2.037 54.048 52.037 -0.044 0.000 0.636 191 A CB -1.196 17.855 19.000 0.084 0.000 0.810 191 A HN 0.706 nan 8.150 nan 0.000 0.448 192 S N -0.826 114.899 115.700 0.042 0.000 2.442 192 S HA 0.039 4.510 4.470 0.001 0.000 0.236 192 S C 1.649 176.291 174.600 0.070 0.000 1.007 192 S CA 1.321 59.585 58.200 0.106 0.000 0.965 192 S CB -0.646 62.723 63.200 0.282 0.000 0.773 192 S HN 0.723 nan 8.310 nan 0.000 0.504 193 G N 0.389 109.222 108.800 0.055 0.000 3.126 193 G HA2 0.431 4.392 3.960 0.001 0.000 0.224 193 G HA3 0.431 4.392 3.960 0.001 0.000 0.224 193 G C 0.198 175.047 174.900 -0.085 0.000 1.142 193 G CA -0.500 44.614 45.100 0.023 0.000 0.759 193 G HN 0.443 nan 8.290 nan 0.000 0.550 194 L N 1.273 122.375 121.223 -0.202 0.000 2.350 194 L HA 0.231 4.572 4.340 0.001 0.000 0.275 194 L C 0.690 177.256 176.870 -0.506 0.000 1.099 194 L CA -0.467 54.091 54.840 -0.470 0.000 0.808 194 L CB 1.758 43.341 42.059 -0.793 0.000 1.149 194 L HN -0.070 nan 8.230 nan 0.000 0.442 195 S N 3.470 118.877 115.700 -0.489 0.000 2.871 195 S HA 0.279 4.750 4.470 0.001 0.000 0.254 195 S C -0.504 174.073 174.600 -0.039 0.000 1.088 195 S CA -0.240 57.846 58.200 -0.190 0.000 1.166 195 S CB -1.031 62.181 63.200 0.020 0.000 0.826 195 S HN 0.450 nan 8.310 nan 0.000 0.471 196 F N -2.550 117.450 119.950 0.084 0.000 2.741 196 F HA 0.641 5.168 4.527 0.001 0.000 0.311 196 F C -3.591 172.280 175.800 0.118 0.000 1.149 196 F CA -3.266 54.795 58.000 0.102 0.000 0.930 196 F CB -0.026 39.015 39.000 0.068 0.000 1.312 196 F HN -0.293 nan 8.300 nan 0.000 0.450 197 P HA 0.369 nan 4.420 nan 0.000 0.271 197 P C -1.034 176.401 177.300 0.225 0.000 1.216 197 P CA -0.261 63.063 63.100 0.374 0.000 0.776 197 P CB 1.307 33.280 31.700 0.455 0.000 0.881 198 V N 3.112 123.052 119.914 0.044 0.000 2.487 198 V HA 0.588 4.708 4.120 0.001 0.000 0.298 198 V C 0.693 176.344 176.094 -0.738 0.000 1.028 198 V CA -0.537 61.543 62.300 -0.366 0.000 0.860 198 V CB 1.742 33.343 31.823 -0.370 0.000 0.991 198 V HN 0.706 nan 8.190 nan 0.000 0.427 199 G N 3.346 111.523 108.800 -1.038 0.000 2.356 199 G HA2 0.620 4.580 3.960 0.001 0.000 0.298 199 G HA3 0.620 4.580 3.960 0.001 0.000 0.298 199 G C -1.107 173.367 174.900 -0.710 0.000 1.145 199 G CA -0.191 44.221 45.100 -1.146 0.000 0.850 199 G HN 0.423 nan 8.290 nan 0.000 0.487 200 F N 0.802 120.555 119.950 -0.329 0.000 2.458 200 F HA 0.410 4.937 4.527 0.001 0.000 0.336 200 F C 0.784 176.543 175.800 -0.069 0.000 1.114 200 F CA -0.801 57.111 58.000 -0.147 0.000 0.987 200 F CB 2.268 41.207 39.000 -0.102 0.000 1.130 200 F HN 0.168 nan 8.300 nan 0.000 0.458 201 K N 2.703 123.191 120.400 0.147 0.000 2.218 201 K HA 0.177 4.497 4.320 0.001 0.000 0.276 201 K C 0.239 176.903 176.600 0.107 0.000 1.022 201 K CA -0.756 55.599 56.287 0.113 0.000 0.946 201 K CB 0.495 33.048 32.500 0.088 0.000 1.000 201 K HN 0.553 nan 8.250 nan 0.000 0.468 208 L N 1.397 122.637 121.223 0.028 0.000 2.354 208 L HA 0.257 4.598 4.340 0.001 0.000 0.212 208 L C 1.865 178.746 176.870 0.019 0.000 1.091 208 L CA 1.167 56.026 54.840 0.032 0.000 0.828 208 L CB -0.305 41.777 42.059 0.038 0.000 0.973 208 L HN 0.550 nan 8.230 nan 0.000 0.461 209 N N -0.528 118.177 118.700 0.009 0.000 2.149 209 N HA -0.180 4.561 4.740 0.001 0.000 0.188 209 N C 1.870 177.367 175.510 -0.021 0.000 1.019 209 N CA 1.730 54.778 53.050 -0.003 0.000 0.857 209 N CB -0.601 37.884 38.487 -0.004 0.000 0.997 209 N HN 0.378 nan 8.380 nan 0.000 0.426 210 V N -1.919 117.982 119.914 -0.022 0.000 2.515 210 V HA 0.063 4.184 4.120 0.001 0.000 0.250 210 V C 2.089 178.135 176.094 -0.080 0.000 1.058 210 V CA 1.554 63.826 62.300 -0.046 0.000 1.064 210 V CB -1.137 30.668 31.823 -0.030 0.000 0.675 210 V HN 0.247 nan 8.190 nan 0.000 0.461 211 A N 0.236 123.031 122.820 -0.042 0.000 1.929 211 A HA -0.007 4.313 4.320 0.001 0.000 0.216 211 A C 2.354 179.887 177.584 -0.086 0.000 1.176 211 A CA 1.894 53.904 52.037 -0.044 0.000 0.628 211 A CB -0.703 18.328 19.000 0.053 0.000 0.816 211 A HN 0.424 nan 8.150 nan 0.000 0.444 212 V N 0.541 120.431 119.914 -0.040 0.000 2.379 212 V HA -0.193 3.927 4.120 0.001 0.000 0.245 212 V C 2.054 178.105 176.094 -0.071 0.000 1.044 212 V CA 2.213 64.499 62.300 -0.024 0.000 1.036 212 V CB -0.683 31.145 31.823 0.009 0.000 0.664 212 V HN 0.481 nan 8.190 nan 0.000 0.453 213 D N 0.298 120.643 120.400 -0.092 0.000 2.178 213 D HA -0.089 4.552 4.640 0.001 0.000 0.202 213 D C 2.165 178.353 176.300 -0.186 0.000 0.974 213 D CA 1.467 55.406 54.000 -0.101 0.000 0.841 213 D CB -0.185 40.560 40.800 -0.091 0.000 0.953 213 D HN 0.444 nan 8.370 nan 0.000 0.478 214 A N 0.429 123.045 122.820 -0.340 0.000 1.855 214 A HA -0.172 4.148 4.320 0.001 0.000 0.215 214 A C 2.557 179.757 177.584 -0.640 0.000 1.191 214 A CA 1.225 52.853 52.037 -0.681 0.000 0.613 214 A CB -1.029 17.224 19.000 -1.246 0.000 0.829 214 A HN 0.333 nan 8.150 nan 0.000 0.442 215 C N -1.226 117.801 119.300 -0.455 0.000 2.385 215 C HA -0.191 4.269 4.460 0.001 0.000 0.275 215 C C 2.903 177.895 174.990 0.004 0.000 1.207 215 C CA 1.603 60.568 59.018 -0.090 0.000 1.760 215 C CB -1.356 26.412 27.740 0.047 0.000 2.051 215 C HN 0.763 nan 8.230 nan 0.000 0.467 216 Q N 0.312 120.110 119.800 -0.004 0.000 2.050 216 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 216 Q C 2.299 178.418 176.000 0.199 0.000 0.980 216 Q CA 2.026 57.879 55.803 0.083 0.000 0.840 216 Q CB -0.313 28.458 28.738 0.055 0.000 0.898 216 Q HN 0.684 nan 8.270 nan 0.000 0.424 217 A N -0.057 122.818 122.820 0.091 0.000 1.969 217 A HA -0.013 4.307 4.320 0.001 0.000 0.218 217 A C 2.120 179.871 177.584 0.279 0.000 1.169 217 A CA 1.438 53.569 52.037 0.155 0.000 0.635 217 A CB -0.752 18.253 19.000 0.008 0.000 0.810 217 A HN 0.455 nan 8.150 nan 0.000 0.445 218 A N -0.608 122.301 122.820 0.147 0.000 2.167 218 A HA 0.390 4.711 4.320 0.001 0.000 0.214 218 A C 2.147 179.843 177.584 0.187 0.000 1.151 218 A CA 1.288 53.440 52.037 0.192 0.000 0.735 218 A CB -0.556 18.581 19.000 0.229 0.000 0.802 218 A HN 0.888 nan 8.150 nan 0.000 0.467 219 A N -0.979 121.941 122.820 0.166 0.000 2.119 219 A HA 0.098 4.418 4.320 0.001 0.000 0.216 219 A C 1.111 178.680 177.584 -0.024 0.000 1.152 219 A CA 0.138 52.201 52.037 0.043 0.000 0.708 219 A CB -0.400 18.589 19.000 -0.019 0.000 0.805 219 A HN 0.647 nan 8.150 nan 0.000 0.460 220 H N -0.683 118.400 119.070 0.022 0.000 2.509 220 H HA 0.314 4.870 4.556 0.001 0.000 0.359 220 H C -0.163 175.076 175.328 -0.149 0.000 1.253 220 H CA -0.124 55.872 56.048 -0.086 0.000 1.373 220 H CB 1.003 30.658 29.762 -0.177 0.000 1.555 220 H HN 0.235 nan 8.280 nan 0.000 0.586 221 S N 0.880 116.541 115.700 -0.065 0.000 2.523 221 S HA 0.131 4.602 4.470 0.001 0.000 0.275 221 S C -0.564 173.878 174.600 -0.264 0.000 1.281 221 S CA -0.473 57.679 58.200 -0.080 0.000 1.050 221 S CB -0.076 63.108 63.200 -0.027 0.000 0.937 221 S HN 0.448 nan 8.310 nan 0.000 0.492 222 H N 2.604 121.766 119.070 0.153 0.000 2.834 222 H HA 0.427 4.984 4.556 0.001 0.000 0.369 222 H C -0.765 174.696 175.328 0.221 0.000 1.174 222 H CA -0.596 55.602 56.048 0.250 0.000 1.165 222 H CB 1.555 31.480 29.762 0.272 0.000 1.820 222 H HN 0.693 nan 8.280 nan 0.000 0.558 223 H N 1.871 121.160 119.070 0.366 0.000 2.823 223 H HA 0.253 4.810 4.556 0.001 0.000 0.332 223 H C -0.936 174.557 175.328 0.275 0.000 0.980 223 H CA -0.401 55.749 56.048 0.170 0.000 1.286 223 H CB 1.304 31.108 29.762 0.070 0.000 1.541 223 H HN 0.457 nan 8.280 nan 0.000 0.521 224 F N -0.314 119.705 119.950 0.116 0.000 2.662 224 F HA 0.526 5.053 4.527 0.001 0.000 0.312 224 F C -0.972 174.846 175.800 0.030 0.000 1.113 224 F CA -1.513 56.525 58.000 0.063 0.000 0.951 224 F CB 1.271 40.288 39.000 0.028 0.000 1.344 224 F HN 0.133 nan 8.300 nan 0.000 0.462 225 M N 2.149 121.844 119.600 0.158 0.000 2.217 225 M HA 0.547 5.028 4.480 0.001 0.000 0.352 225 M C 0.231 176.612 176.300 0.134 0.000 1.376 225 M CA 0.368 55.708 55.300 0.067 0.000 1.107 225 M CB 0.429 33.074 32.600 0.075 0.000 1.723 225 M HN 0.963 nan 8.290 nan 0.000 0.461 226 G N 1.936 110.748 108.800 0.020 0.000 2.827 226 G HA2 0.678 4.638 3.960 0.001 0.000 0.296 226 G HA3 0.678 4.638 3.960 0.001 0.000 0.296 226 G C -1.810 173.099 174.900 0.015 0.000 1.362 226 G CA -0.544 44.601 45.100 0.074 0.000 0.809 226 G HN 0.488 nan 8.290 nan 0.000 0.522 227 V N 0.894 120.822 119.914 0.023 0.000 2.495 227 V HA 0.612 4.732 4.120 0.001 0.000 0.298 227 V C 0.824 176.909 176.094 -0.015 0.000 1.031 227 V CA -0.230 62.076 62.300 0.010 0.000 0.871 227 V CB 1.502 33.345 31.823 0.034 0.000 0.988 227 V HN 1.175 nan 8.190 nan 0.000 0.432 228 T N 1.677 116.217 114.554 -0.024 0.000 2.770 228 T HA 0.408 4.759 4.350 0.001 0.000 0.281 228 T C 1.495 176.171 174.700 -0.041 0.000 0.981 228 T CA 0.187 62.265 62.100 -0.036 0.000 0.955 228 T CB 0.942 69.791 68.868 -0.031 0.000 1.060 228 T HN 0.795 nan 8.240 nan 0.000 0.531 229 K N -0.584 119.788 120.400 -0.047 0.000 2.286 229 K HA -0.177 4.143 4.320 0.001 0.000 0.203 229 K C 1.934 178.575 176.600 0.069 0.000 1.045 229 K CA 2.116 58.379 56.287 -0.041 0.000 0.935 229 K CB -1.474 31.009 32.500 -0.029 0.000 0.737 229 K HN 0.872 nan 8.250 nan 0.000 0.460 230 H N -1.648 117.375 119.070 -0.078 0.000 2.539 230 H HA 0.324 4.880 4.556 0.001 0.000 0.269 230 H C 1.498 176.797 175.328 -0.049 0.000 0.980 230 H CA 0.311 56.324 56.048 -0.058 0.000 1.152 230 H CB 0.502 30.238 29.762 -0.042 0.000 1.407 230 H HN 0.625 nan 8.280 nan 0.000 0.564 231 G N 0.324 109.141 108.800 0.028 0.000 2.131 231 G HA2 -0.218 3.742 3.960 0.001 0.000 0.223 231 G HA3 -0.218 3.742 3.960 0.001 0.000 0.223 231 G C 0.128 175.036 174.900 0.014 0.000 0.990 231 G CA 0.343 45.448 45.100 0.008 0.000 0.671 231 G HN 0.532 nan 8.290 nan 0.000 0.521 232 V N -2.195 117.730 119.914 0.019 0.000 2.715 232 V HA 0.956 5.077 4.120 0.001 0.000 0.310 232 V C 0.503 176.597 176.094 -0.001 0.000 1.054 232 V CA -0.458 61.846 62.300 0.008 0.000 0.928 232 V CB 1.746 33.577 31.823 0.014 0.000 1.007 232 V HN 1.797 nan 8.190 nan 0.000 0.437 233 A N 3.389 126.206 122.820 -0.005 0.000 2.450 233 A HA 0.857 5.177 4.320 0.001 0.000 0.255 233 A C 0.455 178.027 177.584 -0.020 0.000 1.096 233 A CA 0.394 52.426 52.037 -0.007 0.000 0.778 233 A CB -0.002 18.997 19.000 -0.002 0.000 1.031 233 A HN 2.318 nan 8.150 nan 0.000 0.494 234 A N 2.071 124.868 122.820 -0.038 0.000 2.524 234 A HA 0.756 5.077 4.320 0.001 0.000 0.286 234 A C -0.661 176.871 177.584 -0.088 0.000 1.203 234 A CA -0.676 51.327 52.037 -0.057 0.000 0.736 234 A CB 0.639 19.598 19.000 -0.069 0.000 1.322 234 A HN 0.738 nan 8.150 nan 0.000 0.424 235 I N 1.764 122.277 120.570 -0.095 0.000 2.301 235 I HA 0.243 4.414 4.170 0.001 0.000 0.292 235 I C -0.096 175.888 176.117 -0.221 0.000 1.046 235 I CA 0.084 61.304 61.300 -0.132 0.000 1.282 235 I CB 1.256 39.222 38.000 -0.058 0.000 1.409 235 I HN 0.507 nan 8.210 nan 0.000 0.484 236 T N 4.641 118.938 114.554 -0.428 0.000 2.817 236 T HA 0.253 4.603 4.350 0.001 0.000 0.293 236 T C 0.220 174.579 174.700 -0.568 0.000 0.964 236 T CA -0.292 61.474 62.100 -0.558 0.000 1.085 236 T CB 0.718 69.042 68.868 -0.907 0.000 0.921 236 T HN 0.479 nan 8.240 nan 0.000 0.502 237 T N 3.297 117.603 114.554 -0.413 0.000 2.797 237 T HA 0.590 4.941 4.350 0.001 0.000 0.279 237 T C 0.567 175.109 174.700 -0.264 0.000 0.991 237 T CA -0.881 60.947 62.100 -0.453 0.000 0.979 237 T CB 1.247 69.808 68.868 -0.511 0.000 0.943 237 T HN 0.753 nan 8.240 nan 0.000 0.444 238 T N -0.920 113.550 114.554 -0.139 0.000 2.948 238 T HA 0.444 4.795 4.350 0.001 0.000 0.285 238 T C 1.074 175.756 174.700 -0.031 0.000 1.019 238 T CA -0.947 61.145 62.100 -0.012 0.000 1.013 238 T CB 1.402 70.363 68.868 0.156 0.000 1.117 238 T HN 0.327 nan 8.240 nan 0.000 0.533 239 K N -0.596 119.792 120.400 -0.020 0.000 2.361 239 K HA 0.575 4.896 4.320 0.001 0.000 0.194 239 K C 1.235 177.821 176.600 -0.022 0.000 1.032 239 K CA -0.109 56.160 56.287 -0.031 0.000 1.048 239 K CB -0.801 31.674 32.500 -0.041 0.000 0.842 239 K HN 1.883 nan 8.250 nan 0.000 0.526 240 G N 1.194 110.002 108.800 0.014 0.000 2.719 240 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 240 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 240 G C -1.345 173.539 174.900 -0.026 0.000 1.201 240 G CA -0.467 44.642 45.100 0.015 0.000 0.768 240 G HN 0.391 nan 8.290 nan 0.000 0.629 241 N N 1.056 119.751 118.700 -0.009 0.000 2.524 241 N HA 0.297 5.038 4.740 0.001 0.000 0.261 241 N C 1.367 176.839 175.510 -0.063 0.000 0.998 241 N CA -0.213 52.806 53.050 -0.051 0.000 0.915 241 N CB 1.281 39.767 38.487 -0.003 0.000 1.187 241 N HN 0.725 nan 8.380 nan 0.000 0.507 242 E N 2.552 122.625 120.200 -0.210 0.000 2.482 242 E HA -0.112 4.238 4.350 0.001 0.000 0.196 242 E C -0.419 176.152 176.600 -0.049 0.000 1.047 242 E CA 0.882 57.170 56.400 -0.186 0.000 0.869 242 E CB -0.388 29.162 29.700 -0.250 0.000 0.836 242 E HN 0.670 nan 8.360 nan 0.000 0.520 243 H N -0.073 119.066 119.070 0.117 0.000 2.539 243 H HA 0.315 4.872 4.556 0.001 0.000 0.293 243 H C -0.447 175.044 175.328 0.272 0.000 1.156 243 H CA -0.936 55.219 56.048 0.179 0.000 1.012 243 H CB 0.079 29.935 29.762 0.157 0.000 1.600 243 H HN 0.069 nan 8.280 nan 0.000 0.538 244 C N 1.688 121.197 119.300 0.348 0.000 2.370 244 C HA 0.527 4.988 4.460 0.001 0.000 0.354 244 C C -0.046 175.199 174.990 0.424 0.000 1.218 244 C CA -0.624 58.582 59.018 0.313 0.000 2.154 244 C CB -0.806 27.116 27.740 0.304 0.000 2.391 244 C HN 0.605 nan 8.230 nan 0.000 0.540 245 F N -0.290 119.795 119.950 0.226 0.000 2.711 245 F HA 0.775 5.303 4.527 0.001 0.000 0.313 245 F C -1.106 174.826 175.800 0.220 0.000 1.141 245 F CA -1.340 56.778 58.000 0.196 0.000 0.941 245 F CB 0.454 39.555 39.000 0.169 0.000 1.349 245 F HN 0.216 nan 8.300 nan 0.000 0.464 246 V N 2.782 122.904 119.914 0.348 0.000 2.439 246 V HA 0.394 4.514 4.120 0.001 0.000 0.282 246 V C 0.035 176.302 176.094 0.289 0.000 1.039 246 V CA -0.604 61.834 62.300 0.230 0.000 0.913 246 V CB 1.369 33.309 31.823 0.194 0.000 0.983 246 V HN 0.602 nan 8.190 nan 0.000 0.460 247 I N 5.921 126.611 120.570 0.201 0.000 2.315 247 I HA 0.288 4.458 4.170 0.001 0.000 0.291 247 I C -0.661 175.558 176.117 0.170 0.000 1.006 247 I CA -0.547 60.882 61.300 0.215 0.000 1.265 247 I CB 1.198 39.305 38.000 0.178 0.000 1.387 247 I HN 0.230 nan 8.210 nan 0.000 0.475 248 L N 7.647 128.976 121.223 0.176 0.000 2.265 248 L HA 0.385 4.725 4.340 0.001 0.000 0.288 248 L C 0.983 177.952 176.870 0.166 0.000 1.058 248 L CA 0.122 55.056 54.840 0.156 0.000 0.809 248 L CB 0.878 43.032 42.059 0.159 0.000 1.179 248 L HN 0.771 nan 8.230 nan 0.000 0.429 249 R N 1.227 121.814 120.500 0.145 0.000 2.541 249 R HA 0.486 4.826 4.340 0.001 0.000 0.332 249 R C 0.573 176.955 176.300 0.137 0.000 0.951 249 R CA 0.151 56.339 56.100 0.146 0.000 1.136 249 R CB 0.527 30.900 30.300 0.122 0.000 1.449 249 R HN 0.651 nan 8.270 nan 0.000 0.531 256 N N 0.550 119.225 118.700 -0.042 0.000 2.166 256 N HA 0.159 4.899 4.740 0.001 0.000 0.213 256 N C 0.743 176.279 175.510 0.043 0.000 1.222 256 N CA -0.021 53.044 53.050 0.023 0.000 0.900 256 N CB 0.396 38.960 38.487 0.127 0.000 1.055 256 N HN 0.766 nan 8.380 nan 0.000 0.515 257 Y N -0.543 119.780 120.300 0.039 0.000 2.485 257 Y HA 0.416 4.966 4.550 0.001 0.000 0.260 257 Y C -0.462 175.453 175.900 0.025 0.000 1.173 257 Y CA -1.315 56.811 58.100 0.044 0.000 1.252 257 Y CB -0.745 37.739 38.460 0.040 0.000 1.123 257 Y HN -0.147 nan 8.280 nan 0.000 0.524 258 D N 0.024 120.318 120.400 -0.177 0.000 2.332 258 D HA 0.504 5.145 4.640 0.001 0.000 0.252 258 D C 1.373 177.658 176.300 -0.024 0.000 1.050 258 D CA -0.292 53.639 54.000 -0.115 0.000 0.970 258 D CB 1.663 42.305 40.800 -0.264 0.000 1.141 258 D HN 0.073 nan 8.370 nan 0.000 0.485 259 A N 0.754 123.573 122.820 -0.001 0.000 1.978 259 A HA -0.107 4.213 4.320 0.001 0.000 0.220 259 A C 2.272 179.857 177.584 0.000 0.000 1.170 259 A CA 2.380 54.424 52.037 0.012 0.000 0.636 259 A CB -1.410 17.598 19.000 0.014 0.000 0.810 259 A HN 0.672 nan 8.150 nan 0.000 0.448 260 K N -0.659 119.730 120.400 -0.019 0.000 2.103 260 K HA 0.008 4.329 4.320 0.001 0.000 0.204 260 K C 2.216 178.806 176.600 -0.016 0.000 1.052 260 K CA 1.788 58.064 56.287 -0.018 0.000 0.945 260 K CB -1.088 31.396 32.500 -0.028 0.000 0.722 260 K HN 0.491 nan 8.250 nan 0.000 0.443 261 S N 0.470 116.152 115.700 -0.031 0.000 2.371 261 S HA -0.076 4.394 4.470 0.001 0.000 0.224 261 S C 2.216 176.825 174.600 0.015 0.000 1.029 261 S CA 1.152 59.342 58.200 -0.017 0.000 0.978 261 S CB -0.131 63.043 63.200 -0.043 0.000 0.833 261 S HN 0.322 nan 8.310 nan 0.000 0.466 262 V N 2.274 122.204 119.914 0.027 0.000 2.261 262 V HA -0.234 3.887 4.120 0.001 0.000 0.246 262 V C 2.708 178.825 176.094 0.038 0.000 1.047 262 V CA 1.787 64.115 62.300 0.047 0.000 1.015 262 V CB -1.268 30.590 31.823 0.059 0.000 0.642 262 V HN 0.538 nan 8.190 nan 0.000 0.446 263 A N -0.047 122.789 122.820 0.027 0.000 1.917 263 A HA -0.295 4.025 4.320 0.001 0.000 0.219 263 A C 2.334 179.931 177.584 0.022 0.000 1.182 263 A CA 2.695 54.745 52.037 0.023 0.000 0.633 263 A CB -0.907 18.102 19.000 0.015 0.000 0.819 263 A HN 0.667 nan 8.150 nan 0.000 0.448 264 E N -0.560 119.651 120.200 0.017 0.000 2.153 264 E HA 0.050 4.401 4.350 0.001 0.000 0.194 264 E C 2.215 178.831 176.600 0.026 0.000 0.988 264 E CA 1.967 58.377 56.400 0.017 0.000 0.811 264 E CB -1.035 28.671 29.700 0.010 0.000 0.746 264 E HN 1.029 nan 8.360 nan 0.000 0.466 265 A N 1.103 123.945 122.820 0.036 0.000 1.897 265 A HA -0.098 4.222 4.320 0.001 0.000 0.215 265 A C 2.262 179.875 177.584 0.049 0.000 1.181 265 A CA 1.572 53.638 52.037 0.048 0.000 0.620 265 A CB -0.138 18.901 19.000 0.065 0.000 0.821 265 A HN 0.417 nan 8.150 nan 0.000 0.443 266 K N -0.020 120.407 120.400 0.046 0.000 2.281 266 K HA -0.067 4.253 4.320 0.001 0.000 0.203 266 K C 1.808 178.430 176.600 0.036 0.000 1.046 266 K CA 1.073 57.386 56.287 0.043 0.000 0.938 266 K CB -0.246 32.277 32.500 0.039 0.000 0.737 266 K HN 0.446 nan 8.250 nan 0.000 0.458 267 A N 0.827 123.666 122.820 0.031 0.000 2.195 267 A HA -0.017 4.304 4.320 0.001 0.000 0.210 267 A C 1.655 179.254 177.584 0.026 0.000 1.165 267 A CA 0.314 52.367 52.037 0.026 0.000 0.806 267 A CB 0.098 19.110 19.000 0.020 0.000 0.847 267 A HN 0.222 nan 8.150 nan 0.000 0.482 268 Q N -0.440 119.378 119.800 0.030 0.000 2.425 268 Q HA 0.223 4.564 4.340 0.001 0.000 0.204 268 Q C -0.439 175.582 176.000 0.035 0.000 0.933 268 Q CA 0.038 55.859 55.803 0.030 0.000 0.939 268 Q CB 0.081 28.837 28.738 0.030 0.000 1.044 268 Q HN 0.554 nan 8.270 nan 0.000 0.513 269 L N 3.402 124.649 121.223 0.041 0.000 2.281 269 L HA 0.282 4.623 4.340 0.001 0.000 0.285 269 L C -1.791 175.105 176.870 0.042 0.000 1.074 269 L CA -1.791 53.077 54.840 0.048 0.000 0.817 269 L CB 0.109 42.204 42.059 0.060 0.000 1.168 269 L HN -0.009 nan 8.230 nan 0.000 0.434 270 P HA 0.087 nan 4.420 nan 0.000 0.274 270 P C 0.547 177.869 177.300 0.038 0.000 1.260 270 P CA -0.350 62.772 63.100 0.037 0.000 0.793 270 P CB 0.795 32.517 31.700 0.038 0.000 1.048 271 A N 1.358 124.197 122.820 0.032 0.000 1.863 271 A HA -0.173 4.148 4.320 0.001 0.000 0.218 271 A C 2.023 179.628 177.584 0.035 0.000 1.233 271 A CA 2.362 54.417 52.037 0.030 0.000 0.655 271 A CB -1.980 17.034 19.000 0.023 0.000 0.839 271 A HN 0.699 nan 8.150 nan 0.000 0.454 272 G N -0.166 108.656 108.800 0.036 0.000 3.340 272 G HA2 0.369 4.330 3.960 0.001 0.000 0.240 272 G HA3 0.369 4.330 3.960 0.001 0.000 0.240 272 G C 0.247 175.185 174.900 0.063 0.000 1.327 272 G CA 0.429 45.554 45.100 0.043 0.000 1.170 272 G HN 0.372 nan 8.290 nan 0.000 0.520 273 S N -0.215 115.525 115.700 0.068 0.000 2.585 273 S HA 0.191 4.662 4.470 0.001 0.000 0.273 273 S C 0.584 175.244 174.600 0.100 0.000 1.339 273 S CA -0.328 57.927 58.200 0.091 0.000 1.028 273 S CB 0.855 64.106 63.200 0.085 0.000 0.906 273 S HN 0.598 nan 8.310 nan 0.000 0.528 274 N N -0.448 118.334 118.700 0.136 0.000 2.491 274 N HA 0.551 5.291 4.740 0.001 0.000 0.279 274 N C 0.471 176.046 175.510 0.109 0.000 1.236 274 N CA -0.768 52.359 53.050 0.129 0.000 0.982 274 N CB 0.421 39.026 38.487 0.196 0.000 1.194 274 N HN 0.624 nan 8.380 nan 0.000 0.582 275 G N -0.279 108.551 108.800 0.049 0.000 2.616 275 G HA2 0.391 4.352 3.960 0.001 0.000 0.268 275 G HA3 0.391 4.352 3.960 0.001 0.000 0.268 275 G C -0.582 174.364 174.900 0.076 0.000 1.213 275 G CA -0.445 44.675 45.100 0.033 0.000 0.926 275 G HN 0.270 nan 8.290 nan 0.000 0.523 276 L N 0.168 121.443 121.223 0.087 0.000 2.322 276 L HA 0.532 4.873 4.340 0.001 0.000 0.279 276 L C 0.256 177.209 176.870 0.139 0.000 1.036 276 L CA -0.550 54.384 54.840 0.157 0.000 0.807 276 L CB 1.890 44.029 42.059 0.132 0.000 1.226 276 L HN 0.481 nan 8.230 nan 0.000 0.433 277 M N 3.725 123.469 119.600 0.241 0.000 2.383 277 M HA 0.545 5.026 4.480 0.001 0.000 0.325 277 M C -1.462 174.958 176.300 0.200 0.000 1.092 277 M CA -0.410 55.018 55.300 0.214 0.000 0.961 277 M CB 1.777 34.590 32.600 0.356 0.000 1.672 277 M HN 0.451 nan 8.290 nan 0.000 0.438 278 I N 3.799 124.461 120.570 0.153 0.000 2.339 278 I HA 0.233 4.404 4.170 0.001 0.000 0.290 278 I C -0.519 175.688 176.117 0.149 0.000 0.994 278 I CA -0.594 60.819 61.300 0.189 0.000 1.191 278 I CB 1.346 39.497 38.000 0.251 0.000 1.343 278 I HN 0.611 nan 8.210 nan 0.000 0.458 279 D N 5.786 126.286 120.400 0.168 0.000 2.325 279 D HA 0.059 4.699 4.640 0.001 0.000 0.251 279 D C 0.675 177.115 176.300 0.233 0.000 1.196 279 D CA 0.287 54.368 54.000 0.135 0.000 0.866 279 D CB 0.609 41.490 40.800 0.135 0.000 1.101 279 D HN 0.445 nan 8.370 nan 0.000 0.476 280 Y N 1.426 121.716 120.300 -0.017 0.000 2.439 280 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 280 Y C 1.413 177.294 175.900 -0.032 0.000 1.130 280 Y CA -0.203 57.855 58.100 -0.071 0.000 1.254 280 Y CB 0.528 38.939 38.460 -0.082 0.000 1.000 280 Y HN 0.227 nan 8.280 nan 0.000 0.554 290 R N 1.644 121.706 120.500 -0.730 0.000 2.293 290 R HA 0.035 4.376 4.340 0.001 0.000 0.219 290 R C 0.642 176.810 176.300 -0.220 0.000 1.091 290 R CA 1.649 57.425 56.100 -0.539 0.000 1.004 290 R CB -0.867 29.049 30.300 -0.640 0.000 0.865 290 R HN 0.580 nan 8.270 nan 0.000 0.469 291 N N 0.686 119.295 118.700 -0.151 0.000 2.461 291 N HA -0.068 4.672 4.740 0.001 0.000 0.188 291 N C 1.253 176.689 175.510 -0.123 0.000 1.134 291 N CA 0.014 52.998 53.050 -0.110 0.000 0.878 291 N CB 0.187 38.629 38.487 -0.076 0.000 0.972 291 N HN 0.316 nan 8.380 nan 0.000 0.456 292 Q N 0.751 120.510 119.800 -0.067 0.000 2.030 292 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 292 Q C -0.801 175.095 176.000 -0.173 0.000 0.986 292 Q CA 1.339 57.102 55.803 -0.066 0.000 0.843 292 Q CB -0.896 27.906 28.738 0.106 0.000 0.904 292 Q HN 0.359 nan 8.270 nan 0.000 0.420 293 P HA -0.171 nan 4.420 nan 0.000 0.221 293 P C 0.844 178.039 177.300 -0.175 0.000 1.145 293 P CA 2.063 65.088 63.100 -0.124 0.000 0.795 293 P CB -0.168 31.487 31.700 -0.075 0.000 0.775 294 K N -0.425 119.863 120.400 -0.187 0.000 2.186 294 K HA 0.056 4.377 4.320 0.001 0.000 0.202 294 K C 2.051 178.485 176.600 -0.277 0.000 1.052 294 K CA 1.136 57.322 56.287 -0.167 0.000 0.965 294 K CB -1.469 30.970 32.500 -0.102 0.000 0.746 294 K HN -0.013 nan 8.250 nan 0.000 0.457 295 V N 2.309 121.924 119.914 -0.499 0.000 2.358 295 V HA -0.275 3.846 4.120 0.001 0.000 0.246 295 V C 2.431 178.053 176.094 -0.788 0.000 1.047 295 V CA 2.000 63.768 62.300 -0.886 0.000 1.035 295 V CB -0.539 30.607 31.823 -1.129 0.000 0.658 295 V HN 0.766 nan 8.190 nan 0.000 0.452 296 N N 0.222 118.448 118.700 -0.790 0.000 2.104 296 N HA -0.238 4.502 4.740 0.001 0.000 0.190 296 N C 1.491 176.864 175.510 -0.229 0.000 1.024 296 N CA 1.798 54.519 53.050 -0.549 0.000 0.853 296 N CB -0.067 38.278 38.487 -0.237 0.000 1.008 296 N HN 0.507 nan 8.380 nan 0.000 0.424 297 D N 0.513 120.805 120.400 -0.180 0.000 2.097 297 D HA -0.111 4.529 4.640 0.001 0.000 0.195 297 D C 2.098 178.366 176.300 -0.054 0.000 0.989 297 D CA 0.782 54.729 54.000 -0.089 0.000 0.827 297 D CB -0.358 40.401 40.800 -0.069 0.000 0.966 297 D HN 0.147 nan 8.370 nan 0.000 0.456 298 V N 0.975 120.860 119.914 -0.048 0.000 2.407 298 V HA -0.171 3.949 4.120 0.001 0.000 0.248 298 V C 2.616 178.738 176.094 0.047 0.000 1.055 298 V CA 0.924 63.248 62.300 0.041 0.000 1.049 298 V CB -0.223 31.711 31.823 0.184 0.000 0.662 298 V HN 0.046 nan 8.190 nan 0.000 0.455 299 V N -1.471 118.441 119.914 -0.003 0.000 2.407 299 V HA -0.213 3.907 4.120 0.001 0.000 0.245 299 V C 2.474 178.597 176.094 0.047 0.000 1.041 299 V CA 1.944 64.278 62.300 0.056 0.000 1.040 299 V CB -0.345 31.520 31.823 0.070 0.000 0.671 299 V HN 0.628 nan 8.190 nan 0.000 0.455 300 C N 0.359 119.671 119.300 0.020 0.000 2.425 300 C HA -0.131 4.330 4.460 0.001 0.000 0.277 300 C C 3.199 178.199 174.990 0.016 0.000 1.280 300 C CA 1.352 60.383 59.018 0.021 0.000 1.744 300 C CB -1.195 26.547 27.740 0.004 0.000 1.989 300 C HN 0.759 nan 8.230 nan 0.000 0.491 301 E N 0.325 120.532 120.200 0.012 0.000 2.085 301 E HA -0.294 4.056 4.350 0.001 0.000 0.194 301 E C 1.723 178.336 176.600 0.022 0.000 0.994 301 E CA 1.754 58.162 56.400 0.014 0.000 0.801 301 E CB -0.808 28.900 29.700 0.012 0.000 0.743 301 E HN 0.856 nan 8.360 nan 0.000 0.453 302 Q N -0.574 119.247 119.800 0.034 0.000 2.084 302 Q HA -0.006 4.335 4.340 0.001 0.000 0.202 302 Q C 2.493 178.511 176.000 0.031 0.000 0.978 302 Q CA 1.491 57.316 55.803 0.037 0.000 0.844 302 Q CB -0.229 28.541 28.738 0.052 0.000 0.898 302 Q HN 0.626 nan 8.270 nan 0.000 0.426 303 I N 0.676 121.265 120.570 0.032 0.000 2.202 303 I HA -0.234 3.936 4.170 0.001 0.000 0.242 303 I C 2.344 178.471 176.117 0.017 0.000 1.091 303 I CA 0.968 62.284 61.300 0.026 0.000 1.368 303 I CB -0.335 37.682 38.000 0.028 0.000 1.058 303 I HN 0.152 nan 8.210 nan 0.000 0.410 304 A N 0.252 123.080 122.820 0.014 0.000 2.121 304 A HA -0.126 4.195 4.320 0.001 0.000 0.218 304 A C 1.730 179.319 177.584 0.008 0.000 1.154 304 A CA 1.315 53.357 52.037 0.009 0.000 0.679 304 A CB -0.478 18.525 19.000 0.006 0.000 0.795 304 A HN 0.420 nan 8.150 nan 0.000 0.458 305 N N -0.673 118.034 118.700 0.011 0.000 2.314 305 N HA 0.172 4.912 4.740 0.001 0.000 0.200 305 N C 0.916 176.433 175.510 0.011 0.000 1.135 305 N CA 0.939 53.995 53.050 0.010 0.000 0.835 305 N CB 0.587 39.081 38.487 0.012 0.000 0.989 305 N HN 0.604 nan 8.380 nan 0.000 0.478 306 G N 1.167 109.974 108.800 0.011 0.000 2.134 306 G HA2 -0.240 3.721 3.960 0.001 0.000 0.209 306 G HA3 -0.240 3.721 3.960 0.001 0.000 0.209 306 G C -0.137 174.772 174.900 0.015 0.000 0.993 306 G CA -0.268 44.839 45.100 0.011 0.000 0.669 306 G HN 0.309 nan 8.290 nan 0.000 0.519 307 E N 0.683 120.895 120.200 0.019 0.000 2.070 307 E HA 0.465 4.816 4.350 0.001 0.000 0.282 307 E C 1.078 177.692 176.600 0.022 0.000 1.104 307 E CA -0.188 56.227 56.400 0.024 0.000 0.876 307 E CB -0.242 29.477 29.700 0.032 0.000 1.055 307 E HN 0.408 nan 8.360 nan 0.000 0.401 308 N N 2.862 121.574 118.700 0.019 0.000 2.424 308 N HA 0.048 4.788 4.740 0.001 0.000 0.178 308 N C 1.045 176.565 175.510 0.017 0.000 1.060 308 N CA 0.627 53.686 53.050 0.015 0.000 0.901 308 N CB 0.350 38.844 38.487 0.012 0.000 0.979 308 N HN 0.516 nan 8.380 nan 0.000 0.451 309 A N 0.481 123.317 122.820 0.026 0.000 2.119 309 A HA 0.102 4.422 4.320 0.001 0.000 0.217 309 A C 0.714 178.321 177.584 0.039 0.000 1.153 309 A CA 0.386 52.443 52.037 0.034 0.000 0.692 309 A CB -0.251 18.774 19.000 0.042 0.000 0.799 309 A HN 0.166 nan 8.150 nan 0.000 0.458 310 I N 1.401 121.994 120.570 0.038 0.000 2.308 310 I HA 0.081 4.252 4.170 0.001 0.000 0.293 310 I C 1.379 177.503 176.117 0.012 0.000 1.078 310 I CA 0.213 61.539 61.300 0.043 0.000 1.292 310 I CB 1.240 39.277 38.000 0.061 0.000 1.423 310 I HN 0.287 nan 8.210 nan 0.000 0.493 311 T N 0.846 115.393 114.554 -0.012 0.000 3.023 311 T HA 0.379 4.729 4.350 0.001 0.000 0.253 311 T C 0.611 175.261 174.700 -0.083 0.000 1.038 311 T CA -0.084 61.982 62.100 -0.056 0.000 0.962 311 T CB 0.457 69.271 68.868 -0.090 0.000 1.018 311 T HN 0.612 nan 8.240 nan 0.000 0.521 312 G N 0.702 109.465 108.800 -0.061 0.000 2.677 312 G HA2 0.603 4.563 3.960 0.001 0.000 0.291 312 G HA3 0.603 4.563 3.960 0.001 0.000 0.291 312 G C -1.507 173.361 174.900 -0.053 0.000 1.435 312 G CA -0.288 44.763 45.100 -0.081 0.000 0.826 312 G HN 0.897 nan 8.290 nan 0.000 0.491 313 V N -2.009 117.827 119.914 -0.129 0.000 3.114 313 V HA 0.914 5.034 4.120 0.001 0.000 0.308 313 V C -0.680 175.239 176.094 -0.291 0.000 1.168 313 V CA -1.198 60.965 62.300 -0.228 0.000 1.015 313 V CB 1.882 33.454 31.823 -0.419 0.000 1.050 313 V HN 1.111 nan 8.190 nan 0.000 0.433 314 M N 3.671 123.080 119.600 -0.319 0.000 2.321 314 M HA 0.816 5.297 4.480 0.001 0.000 0.315 314 M C -1.836 174.282 176.300 -0.303 0.000 1.052 314 M CA -0.311 54.840 55.300 -0.248 0.000 0.936 314 M CB 1.608 34.165 32.600 -0.071 0.000 1.639 314 M HN 0.751 nan 8.290 nan 0.000 0.433 315 I N 3.771 124.200 120.570 -0.235 0.000 2.512 315 I HA 0.326 4.497 4.170 0.001 0.000 0.287 315 I C -0.878 175.188 176.117 -0.085 0.000 1.069 315 I CA -0.614 60.594 61.300 -0.153 0.000 1.056 315 I CB 2.273 40.180 38.000 -0.155 0.000 1.229 315 I HN 0.677 nan 8.210 nan 0.000 0.429 316 E N 4.503 124.679 120.200 -0.041 0.000 2.089 316 E HA 0.427 4.778 4.350 0.001 0.000 0.284 316 E C -0.691 175.893 176.600 -0.026 0.000 1.023 316 E CA -0.224 56.136 56.400 -0.068 0.000 0.819 316 E CB 1.674 31.337 29.700 -0.062 0.000 1.076 316 E HN 0.484 nan 8.360 nan 0.000 0.396 317 S N 3.760 119.433 115.700 -0.044 0.000 2.536 317 S HA 0.484 4.954 4.470 0.001 0.000 0.271 317 S C -1.238 173.327 174.600 -0.059 0.000 1.134 317 S CA -0.801 57.423 58.200 0.040 0.000 0.897 317 S CB 1.484 64.789 63.200 0.175 0.000 1.094 317 S HN 0.452 nan 8.310 nan 0.000 0.473 318 N N 1.777 120.499 118.700 0.037 0.000 2.902 318 N HA 0.516 5.256 4.740 0.001 0.000 0.268 318 N C 0.995 176.649 175.510 0.240 0.000 1.450 318 N CA -0.722 52.291 53.050 -0.062 0.000 0.819 318 N CB 1.119 39.533 38.487 -0.122 0.000 1.540 318 N HN 0.589 nan 8.380 nan 0.000 0.545 319 I N 0.522 121.200 120.570 0.181 0.000 2.127 319 I HA -0.200 3.970 4.170 0.001 0.000 0.241 319 I C 0.352 176.574 176.117 0.176 0.000 1.075 319 I CA 1.175 62.593 61.300 0.196 0.000 1.334 319 I CB -0.161 37.860 38.000 0.035 0.000 1.040 319 I HN 0.343 nan 8.210 nan 0.000 0.405 320 N N 0.373 119.121 118.700 0.081 0.000 2.335 320 N HA 0.425 5.165 4.740 0.001 0.000 0.304 320 N C -0.244 175.277 175.510 0.018 0.000 1.135 320 N CA -0.159 52.932 53.050 0.070 0.000 0.817 320 N CB 1.028 39.546 38.487 0.050 0.000 1.294 320 N HN 0.124 nan 8.380 nan 0.000 0.497 321 E N -0.417 119.800 120.200 0.029 0.000 2.312 321 E HA 0.628 4.978 4.350 0.001 0.000 0.259 321 E C 0.906 177.397 176.600 -0.181 0.000 1.122 321 E CA -0.260 56.123 56.400 -0.029 0.000 0.922 321 E CB -0.077 29.719 29.700 0.159 0.000 1.109 321 E HN 0.837 nan 8.360 nan 0.000 0.442 322 G N 0.300 108.741 108.800 -0.598 0.000 2.593 322 G HA2 0.057 4.018 3.960 0.001 0.000 0.237 322 G HA3 0.057 4.018 3.960 0.001 0.000 0.237 322 G C 0.054 174.723 174.900 -0.386 0.000 1.312 322 G CA 0.628 45.352 45.100 -0.627 0.000 0.896 322 G HN 1.854 nan 8.290 nan 0.000 0.574 323 N N -0.526 118.038 118.700 -0.226 0.000 3.278 323 N HA 0.672 5.413 4.740 0.001 0.000 0.307 323 N C -0.672 174.773 175.510 -0.108 0.000 1.551 323 N CA 0.073 53.029 53.050 -0.157 0.000 0.794 323 N CB 1.102 39.505 38.487 -0.140 0.000 1.770 323 N HN 1.548 nan 8.380 nan 0.000 0.612 324 Q N -1.555 118.175 119.800 -0.116 0.000 2.472 324 Q HA 0.599 4.939 4.340 0.001 0.000 0.281 324 Q C -0.767 175.160 176.000 -0.121 0.000 0.997 324 Q CA -1.284 54.457 55.803 -0.103 0.000 0.828 324 Q CB 1.347 30.021 28.738 -0.106 0.000 1.443 324 Q HN 0.732 nan 8.270 nan 0.000 0.390 325 G N 1.430 110.173 108.800 -0.094 0.000 2.606 325 G HA2 0.502 4.463 3.960 0.001 0.000 0.252 325 G HA3 0.502 4.463 3.960 0.001 0.000 0.252 325 G C 0.077 174.895 174.900 -0.137 0.000 1.206 325 G CA -0.795 44.247 45.100 -0.098 0.000 0.861 325 G HN 0.617 nan 8.290 nan 0.000 0.561 336 Y N 1.445 121.755 120.300 0.018 0.000 2.632 336 Y HA 0.347 4.898 4.550 0.001 0.000 0.329 336 Y C 1.587 177.502 175.900 0.025 0.000 1.174 336 Y CA 1.681 59.793 58.100 0.020 0.000 1.469 336 Y CB 0.711 39.172 38.460 0.003 0.000 1.242 336 Y HN 1.810 nan 8.280 nan 0.000 0.540 337 G N 3.561 112.021 108.800 -0.567 0.000 2.179 337 G HA2 -0.209 3.752 3.960 0.001 0.000 0.257 337 G HA3 -0.209 3.752 3.960 0.001 0.000 0.257 337 G C -0.808 173.989 174.900 -0.172 0.000 1.010 337 G CA 0.268 45.070 45.100 -0.498 0.000 0.736 337 G HN 0.717 nan 8.290 nan 0.000 0.513 338 V N 0.365 120.235 119.914 -0.073 0.000 2.540 338 V HA 0.692 4.813 4.120 0.001 0.000 0.302 338 V C 0.943 177.015 176.094 -0.037 0.000 1.035 338 V CA -0.172 62.095 62.300 -0.055 0.000 0.873 338 V CB 1.759 33.552 31.823 -0.051 0.000 0.992 338 V HN 0.647 nan 8.190 nan 0.000 0.428 339 S N 4.076 119.729 115.700 -0.079 0.000 2.558 339 S HA 0.124 4.595 4.470 0.001 0.000 0.293 339 S C 0.942 175.436 174.600 -0.178 0.000 1.292 339 S CA -0.045 58.102 58.200 -0.088 0.000 1.063 339 S CB 0.116 63.250 63.200 -0.109 0.000 0.831 339 S HN 0.709 nan 8.310 nan 0.000 0.499 340 I N 2.055 122.467 120.570 -0.264 0.000 3.928 340 I HA 0.234 4.404 4.170 0.001 0.000 0.335 340 I C 0.783 176.819 176.117 -0.135 0.000 1.325 340 I CA -0.214 60.895 61.300 -0.319 0.000 1.107 340 I CB -0.565 37.064 38.000 -0.618 0.000 1.014 340 I HN 0.668 nan 8.210 nan 0.000 0.400 341 T N -2.433 112.099 114.554 -0.036 0.000 1.559 341 T HA 0.313 4.664 4.350 0.001 0.000 0.177 341 T C 0.079 174.777 174.700 -0.003 0.000 0.688 341 T CA -0.312 61.811 62.100 0.039 0.000 1.094 341 T CB -0.144 68.805 68.868 0.134 0.000 3.358 341 T HN 0.007 nan 8.240 nan 0.000 0.413 342 D N 1.850 122.252 120.400 0.004 0.000 2.344 342 D HA 0.579 5.219 4.640 0.001 0.000 0.244 342 D C -0.032 176.208 176.300 -0.102 0.000 1.134 342 D CA -0.158 53.827 54.000 -0.025 0.000 0.930 342 D CB 0.830 41.631 40.800 0.002 0.000 1.175 342 D HN 0.801 nan 8.370 nan 0.000 0.437 343 A N 0.857 123.585 122.820 -0.152 0.000 2.401 343 A HA 0.407 4.727 4.320 0.001 0.000 0.259 343 A C -0.144 177.205 177.584 -0.392 0.000 1.103 343 A CA -0.342 51.457 52.037 -0.397 0.000 0.789 343 A CB 0.134 18.798 19.000 -0.560 0.000 1.035 343 A HN 0.609 nan 8.150 nan 0.000 0.491 344 C N 1.906 120.919 119.300 -0.479 0.000 2.562 344 C HA 0.655 5.116 4.460 0.001 0.000 0.332 344 C C 0.578 175.457 174.990 -0.185 0.000 1.201 344 C CA -0.660 58.217 59.018 -0.235 0.000 1.803 344 C CB 0.826 28.469 27.740 -0.161 0.000 2.328 344 C HN 0.852 nan 8.230 nan 0.000 0.500 345 I N 1.055 121.679 120.570 0.091 0.000 2.945 345 I HA 0.661 4.832 4.170 0.001 0.000 0.292 345 I C 0.632 176.821 176.117 0.120 0.000 1.093 345 I CA 0.188 61.602 61.300 0.190 0.000 1.336 345 I CB 0.114 38.228 38.000 0.189 0.000 1.435 345 I HN 0.682 nan 8.210 nan 0.000 0.593 346 G N 1.776 110.663 108.800 0.146 0.000 2.511 346 G HA2 0.118 4.079 3.960 0.001 0.000 0.316 346 G HA3 0.118 4.079 3.960 0.001 0.000 0.316 346 G C 0.078 175.110 174.900 0.221 0.000 1.210 346 G CA -0.743 44.465 45.100 0.180 0.000 0.969 346 G HN 1.053 nan 8.290 nan 0.000 0.492 347 W N 0.294 121.646 121.300 0.087 0.000 2.338 347 W HA -0.171 4.490 4.660 0.001 0.000 0.304 347 W C 2.229 178.772 176.519 0.040 0.000 1.212 347 W CA 2.322 59.708 57.345 0.069 0.000 1.264 347 W CB -0.119 29.363 29.460 0.038 0.000 1.142 347 W HN 0.707 nan 8.180 nan 0.000 0.512 348 E N 0.303 120.509 120.200 0.009 0.000 2.072 348 E HA -0.201 4.150 4.350 0.001 0.000 0.191 348 E C 1.653 178.135 176.600 -0.197 0.000 0.985 348 E CA 2.163 58.483 56.400 -0.133 0.000 0.801 348 E CB -1.535 28.181 29.700 0.027 0.000 0.750 348 E HN 0.345 nan 8.360 nan 0.000 0.452 349 T N 0.468 114.962 114.554 -0.099 0.000 2.881 349 T HA -0.127 4.224 4.350 0.001 0.000 0.270 349 T C 2.160 176.767 174.700 -0.155 0.000 1.068 349 T CA 1.547 63.594 62.100 -0.087 0.000 1.131 349 T CB -0.299 68.566 68.868 -0.006 0.000 0.871 349 T HN 0.521 nan 8.240 nan 0.000 0.479 350 T N 1.503 115.904 114.554 -0.255 0.000 2.698 350 T HA -0.033 4.318 4.350 0.001 0.000 0.260 350 T C 1.885 176.311 174.700 -0.457 0.000 1.044 350 T CA 0.845 62.764 62.100 -0.302 0.000 1.149 350 T CB -0.237 68.436 68.868 -0.325 0.000 0.864 350 T HN 0.430 nan 8.240 nan 0.000 0.419 351 E N 0.535 120.250 120.200 -0.808 0.000 2.108 351 E HA -0.270 4.081 4.350 0.001 0.000 0.203 351 E C 1.986 178.400 176.600 -0.310 0.000 1.022 351 E CA 1.764 57.789 56.400 -0.625 0.000 0.823 351 E CB -0.138 29.186 29.700 -0.626 0.000 0.744 351 E HN 0.409 nan 8.360 nan 0.000 0.456 352 D N -0.751 119.500 120.400 -0.247 0.000 2.123 352 D HA -0.107 4.533 4.640 0.001 0.000 0.200 352 D C 1.959 178.193 176.300 -0.109 0.000 0.976 352 D CA 0.896 54.810 54.000 -0.143 0.000 0.831 352 D CB 0.099 40.833 40.800 -0.110 0.000 0.974 352 D HN -0.007 nan 8.370 nan 0.000 0.469 353 V N 0.597 120.447 119.914 -0.106 0.000 2.282 353 V HA -0.260 3.861 4.120 0.001 0.000 0.249 353 V C 2.624 178.691 176.094 -0.046 0.000 1.057 353 V CA 1.513 63.784 62.300 -0.048 0.000 1.032 353 V CB -0.509 31.311 31.823 -0.006 0.000 0.645 353 V HN 0.343 nan 8.190 nan 0.000 0.447 354 L N -1.048 120.118 121.223 -0.094 0.000 2.109 354 L HA -0.072 4.269 4.340 0.001 0.000 0.207 354 L C 2.788 179.619 176.870 -0.065 0.000 1.086 354 L CA 1.093 55.885 54.840 -0.080 0.000 0.760 354 L CB -0.561 41.428 42.059 -0.116 0.000 0.910 354 L HN 0.208 nan 8.230 nan 0.000 0.437 355 R N 0.424 120.877 120.500 -0.079 0.000 2.127 355 R HA -0.154 4.186 4.340 0.001 0.000 0.238 355 R C 2.140 178.416 176.300 -0.040 0.000 1.134 355 R CA 1.199 57.265 56.100 -0.056 0.000 0.975 355 R CB -0.210 30.052 30.300 -0.064 0.000 0.865 355 R HN 0.437 nan 8.270 nan 0.000 0.447 356 K N 0.331 120.709 120.400 -0.037 0.000 2.067 356 K HA 0.038 4.358 4.320 0.001 0.000 0.203 356 K C 2.239 178.831 176.600 -0.012 0.000 1.048 356 K CA 0.414 56.686 56.287 -0.025 0.000 0.954 356 K CB -0.092 32.392 32.500 -0.028 0.000 0.737 356 K HN 0.079 nan 8.250 nan 0.000 0.444 357 L N 0.972 122.193 121.223 -0.004 0.000 2.012 357 L HA -0.248 4.093 4.340 0.001 0.000 0.210 357 L C 2.502 179.367 176.870 -0.007 0.000 1.073 357 L CA 1.460 56.305 54.840 0.007 0.000 0.748 357 L CB -0.524 41.542 42.059 0.011 0.000 0.891 357 L HN 0.227 nan 8.230 nan 0.000 0.431 358 A N -0.432 122.377 122.820 -0.019 0.000 1.948 358 A HA -0.261 4.060 4.320 0.001 0.000 0.220 358 A C 2.387 179.962 177.584 -0.014 0.000 1.177 358 A CA 1.988 54.014 52.037 -0.019 0.000 0.636 358 A CB -0.688 18.298 19.000 -0.024 0.000 0.815 358 A HN 0.545 nan 8.150 nan 0.000 0.449 359 A N -0.470 122.342 122.820 -0.014 0.000 1.929 359 A HA 0.279 4.599 4.320 0.001 0.000 0.216 359 A C 2.467 180.047 177.584 -0.007 0.000 1.176 359 A CA 1.690 53.721 52.037 -0.011 0.000 0.628 359 A CB -0.914 18.078 19.000 -0.013 0.000 0.816 359 A HN 1.079 nan 8.150 nan 0.000 0.444 360 A N -0.513 122.305 122.820 -0.004 0.000 1.972 360 A HA 0.010 4.330 4.320 0.001 0.000 0.219 360 A C 2.161 179.746 177.584 0.001 0.000 1.169 360 A CA 1.790 53.828 52.037 0.001 0.000 0.635 360 A CB -0.688 18.317 19.000 0.007 0.000 0.810 360 A HN 0.355 nan 8.150 nan 0.000 0.446 361 V N -0.426 119.486 119.914 -0.003 0.000 2.407 361 V HA -0.188 3.932 4.120 0.001 0.000 0.245 361 V C 2.576 178.667 176.094 -0.005 0.000 1.041 361 V CA 1.921 64.219 62.300 -0.005 0.000 1.040 361 V CB -0.717 31.100 31.823 -0.010 0.000 0.671 361 V HN 0.518 nan 8.190 nan 0.000 0.455 362 R N -0.325 120.171 120.500 -0.007 0.000 2.083 362 R HA -0.212 4.129 4.340 0.001 0.000 0.237 362 R C 2.437 178.734 176.300 -0.004 0.000 1.137 362 R CA 1.572 57.669 56.100 -0.006 0.000 0.951 362 R CB -0.390 29.905 30.300 -0.007 0.000 0.851 362 R HN 0.337 nan 8.270 nan 0.000 0.434 363 Q N 0.867 120.665 119.800 -0.003 0.000 2.234 363 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 363 Q C 1.833 177.833 176.000 0.000 0.000 0.980 363 Q CA 1.562 57.364 55.803 -0.002 0.000 0.869 363 Q CB -0.178 28.560 28.738 -0.001 0.000 0.912 363 Q HN 0.213 nan 8.270 nan 0.000 0.436 364 R N -0.633 119.867 120.500 0.001 0.000 2.093 364 R HA 0.007 4.347 4.340 0.001 0.000 0.224 364 R C 2.118 178.419 176.300 0.001 0.000 1.101 364 R CA 0.789 56.890 56.100 0.002 0.000 0.979 364 R CB 0.053 30.355 30.300 0.004 0.000 0.877 364 R HN 0.128 nan 8.270 nan 0.000 0.441 365 R N 0.327 120.826 120.500 -0.001 0.000 2.091 365 R HA -0.166 4.174 4.340 0.001 0.000 0.238 365 R C 2.111 178.410 176.300 -0.001 0.000 1.136 365 R CA 1.852 57.951 56.100 -0.002 0.000 0.959 365 R CB -0.219 30.079 30.300 -0.003 0.000 0.856 365 R HN 0.175 nan 8.270 nan 0.000 0.437 366 E N 0.118 120.317 120.200 -0.001 0.000 2.033 366 E HA -0.186 4.165 4.350 0.001 0.000 0.199 366 E C 1.944 178.545 176.600 0.001 0.000 1.011 366 E CA 1.556 57.956 56.400 -0.000 0.000 0.815 366 E CB -0.300 29.399 29.700 -0.001 0.000 0.755 366 E HN 0.049 nan 8.360 nan 0.000 0.451 367 V N 1.694 121.609 119.914 0.002 0.000 2.324 367 V HA -0.299 3.821 4.120 0.001 0.000 0.250 367 V C 1.751 177.847 176.094 0.003 0.000 1.060 367 V CA 2.055 64.356 62.300 0.003 0.000 1.042 367 V CB -0.621 31.205 31.823 0.004 0.000 0.650 367 V HN 0.294 nan 8.190 nan 0.000 0.450 368 N N -0.455 118.247 118.700 0.003 0.000 2.270 368 N HA -0.079 4.662 4.740 0.001 0.000 0.181 368 N C 0.959 176.471 175.510 0.002 0.000 1.016 368 N CA 0.361 53.413 53.050 0.003 0.000 0.870 368 N CB -0.352 38.136 38.487 0.003 0.000 0.979 368 N HN 0.292 nan 8.380 nan 0.000 0.431 369 K N 1.806 122.207 120.400 0.002 0.000 2.110 369 K HA 0.142 4.463 4.320 0.001 0.000 0.246 369 K C 0.624 177.225 176.600 0.002 0.000 1.338 369 K CA 0.689 56.977 56.287 0.001 0.000 1.363 369 K CB -1.624 30.877 32.500 0.001 0.000 0.786 369 K HN 0.642 nan 8.250 nan 0.000 0.466 370 K N 0.000 120.401 120.400 0.002 0.000 2.780 370 K HA 0.000 4.321 4.320 0.001 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543