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 2jeo_1_A DATA FIRST_RESID 21 DATA SEQUENCE MRPFLIGVSG GTASGKSTVC EKIMELLGQN EVEQRQRKVV ILSQDRFYKV DATA SEQUENCE LTAEQKAKAL KGQYNFDHPD AFDNDLMHRT LKNIVEGKTV EVPTYDFVTH DATA SEQUENCE SRLPETTVVY PADVVLFEGI LVFYSQEIRD MFHLRLFVDT DSDVRLSRRV DATA SEQUENCE LRDVRXXXDL EQILTQYTTF VKPAFEEFCL PTKKYADVII PRGVDNMVAI DATA SEQUENCE NLIVQHIQDI LNGDI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.290 176.300 -0.017 0.000 1.140 21 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 21 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 22 R N 3.578 124.102 120.500 0.040 0.000 2.483 22 R HA 0.692 5.032 4.340 -0.000 0.000 0.303 22 R C -2.710 173.636 176.300 0.077 0.000 0.987 22 R CA -1.379 54.760 56.100 0.065 0.000 0.881 22 R CB 1.667 31.993 30.300 0.044 0.000 1.177 22 R HN 0.522 nan 8.270 nan 0.000 0.451 23 P HA 0.125 nan 4.420 nan 0.000 0.277 23 P C -0.873 176.561 177.300 0.224 0.000 1.240 23 P CA -0.358 62.831 63.100 0.148 0.000 0.798 23 P CB 0.644 32.423 31.700 0.132 0.000 0.979 24 F N 2.350 122.338 119.950 0.064 0.000 2.444 24 F HA 0.270 4.797 4.527 -0.000 0.000 0.360 24 F C -0.341 175.665 175.800 0.343 0.000 1.106 24 F CA -0.453 57.598 58.000 0.086 0.000 1.170 24 F CB 0.390 39.381 39.000 -0.014 0.000 1.113 24 F HN 0.070 nan 8.300 nan 0.000 0.521 25 L N 7.718 129.195 121.223 0.424 0.000 2.272 25 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 25 L C -0.555 176.505 176.870 0.316 0.000 1.032 25 L CA -0.074 54.957 54.840 0.318 0.000 0.810 25 L CB 1.115 43.286 42.059 0.186 0.000 1.205 25 L HN 0.446 nan 8.230 nan 0.000 0.422 26 I N 3.279 124.071 120.570 0.369 0.000 2.355 26 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 26 I C 0.697 176.870 176.117 0.094 0.000 0.999 26 I CA -0.432 61.029 61.300 0.267 0.000 1.163 26 I CB 1.562 39.748 38.000 0.309 0.000 1.316 26 I HN 0.652 nan 8.210 nan 0.000 0.454 27 G N 5.691 114.303 108.800 -0.313 0.000 2.356 27 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 27 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 27 G C -0.747 174.010 174.900 -0.238 0.000 1.145 27 G CA -0.264 44.346 45.100 -0.816 0.000 0.850 27 G HN 0.361 nan 8.290 nan 0.000 0.487 28 V N 1.488 121.202 119.914 -0.333 0.000 2.482 28 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 28 V C 0.073 175.902 176.094 -0.441 0.000 1.026 28 V CA -0.644 61.528 62.300 -0.213 0.000 0.856 28 V CB 1.068 32.823 31.823 -0.114 0.000 1.001 28 V HN 0.838 nan 8.190 nan 0.000 0.424 29 S N 2.752 118.175 115.700 -0.461 0.000 2.841 29 S HA 1.033 5.503 4.470 -0.000 0.000 0.318 29 S C -0.140 173.996 174.600 -0.773 0.000 1.127 29 S CA 0.227 58.044 58.200 -0.639 0.000 0.883 29 S CB 2.014 64.706 63.200 -0.847 0.000 1.271 29 S HN 1.938 nan 8.310 nan 0.000 0.567 30 G N -0.644 107.583 108.800 -0.955 0.000 2.339 30 G HA2 0.389 4.348 3.960 -0.000 0.000 0.381 30 G HA3 0.389 4.348 3.960 -0.000 0.000 0.381 30 G C -0.143 174.628 174.900 -0.215 0.000 1.400 30 G CA -0.276 44.250 45.100 -0.956 0.000 1.002 30 G HN 1.071 nan 8.290 nan 0.000 0.633 31 G N -0.987 107.864 108.800 0.086 0.000 2.667 31 G HA2 0.562 4.522 3.960 -0.000 0.000 0.250 31 G HA3 0.562 4.522 3.960 -0.000 0.000 0.250 31 G C 0.627 175.550 174.900 0.038 0.000 1.212 31 G CA 0.849 46.064 45.100 0.192 0.000 0.874 31 G HN 1.310 nan 8.290 nan 0.000 0.561 32 T N -0.412 114.187 114.554 0.076 0.000 2.928 32 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 32 T C 1.313 176.019 174.700 0.011 0.000 1.035 32 T CA 1.511 63.650 62.100 0.065 0.000 1.145 32 T CB 0.019 68.968 68.868 0.134 0.000 0.963 32 T HN 2.047 nan 8.240 nan 0.000 0.545 33 A N 3.099 125.916 122.820 -0.006 0.000 2.861 33 A HA -0.201 4.118 4.320 -0.000 0.000 0.261 33 A C 1.835 179.398 177.584 -0.035 0.000 1.351 33 A CA 1.658 53.679 52.037 -0.026 0.000 0.904 33 A CB -2.638 16.343 19.000 -0.032 0.000 1.076 33 A HN 1.540 nan 8.150 nan 0.000 0.729 34 S N -2.089 113.586 115.700 -0.042 0.000 2.423 34 S HA 0.331 4.801 4.470 -0.000 0.000 0.231 34 S C 2.330 176.909 174.600 -0.035 0.000 1.014 34 S CA 1.701 59.875 58.200 -0.043 0.000 0.965 34 S CB -0.083 63.073 63.200 -0.072 0.000 0.785 34 S HN 2.571 nan 8.310 nan 0.000 0.495 35 G N 1.900 110.676 108.800 -0.039 0.000 2.205 35 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.180 35 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.180 35 G C 0.788 175.665 174.900 -0.039 0.000 1.004 35 G CA 0.261 45.343 45.100 -0.029 0.000 0.670 35 G HN 0.660 nan 8.290 nan 0.000 0.496 36 K N 1.060 121.417 120.400 -0.071 0.000 2.113 36 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 36 K C 2.459 179.027 176.600 -0.053 0.000 1.047 36 K CA 2.411 58.643 56.287 -0.090 0.000 0.928 36 K CB -0.408 31.995 32.500 -0.162 0.000 0.716 36 K HN 0.840 nan 8.250 nan 0.000 0.446 37 S N 0.407 116.085 115.700 -0.036 0.000 2.456 37 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 37 S C 1.978 176.578 174.600 -0.000 0.000 1.035 37 S CA 0.715 58.908 58.200 -0.011 0.000 0.940 37 S CB -0.477 62.722 63.200 -0.001 0.000 0.799 37 S HN 0.416 nan 8.310 nan 0.000 0.508 38 T N 2.160 116.710 114.554 -0.006 0.000 2.788 38 T HA -0.011 4.338 4.350 -0.000 0.000 0.268 38 T C 1.838 176.542 174.700 0.007 0.000 1.044 38 T CA 1.291 63.391 62.100 -0.000 0.000 1.139 38 T CB -0.747 68.118 68.868 -0.005 0.000 0.867 38 T HN 0.252 nan 8.240 nan 0.000 0.454 39 V N 1.118 121.035 119.914 0.005 0.000 2.295 39 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 39 V C 2.983 179.093 176.094 0.026 0.000 1.049 39 V CA 1.419 63.728 62.300 0.015 0.000 1.024 39 V CB -0.858 30.972 31.823 0.012 0.000 0.648 39 V HN 0.616 nan 8.190 nan 0.000 0.447 40 C N -0.382 118.933 119.300 0.026 0.000 2.413 40 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 40 C C 2.751 177.769 174.990 0.045 0.000 1.236 40 C CA 0.708 59.752 59.018 0.044 0.000 1.735 40 C CB -1.019 26.750 27.740 0.047 0.000 2.031 40 C HN 0.571 nan 8.230 nan 0.000 0.474 41 E N 0.982 121.203 120.200 0.036 0.000 2.077 41 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 41 E C 2.074 178.692 176.600 0.030 0.000 0.989 41 E CA 1.265 57.685 56.400 0.033 0.000 0.800 41 E CB -0.387 29.328 29.700 0.025 0.000 0.746 41 E HN 0.510 nan 8.360 nan 0.000 0.452 42 K N 1.150 121.566 120.400 0.026 0.000 2.057 42 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 42 K C 2.105 178.723 176.600 0.030 0.000 1.049 42 K CA 0.861 57.163 56.287 0.025 0.000 0.931 42 K CB -0.485 32.028 32.500 0.021 0.000 0.714 42 K HN 0.067 nan 8.250 nan 0.000 0.440 43 I N 0.237 120.829 120.570 0.038 0.000 2.163 43 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 43 I C 2.254 178.397 176.117 0.044 0.000 1.085 43 I CA 1.201 62.528 61.300 0.045 0.000 1.347 43 I CB -0.311 37.725 38.000 0.058 0.000 1.044 43 I HN 0.208 nan 8.210 nan 0.000 0.408 44 M N -0.027 119.601 119.600 0.047 0.000 2.108 44 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 44 M C 2.290 178.610 176.300 0.034 0.000 1.066 44 M CA 1.724 57.051 55.300 0.045 0.000 1.107 44 M CB -1.176 31.454 32.600 0.050 0.000 1.356 44 M HN 0.343 nan 8.290 nan 0.000 0.406 45 E N 0.728 120.945 120.200 0.030 0.000 2.031 45 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 45 E C 2.146 178.758 176.600 0.020 0.000 0.994 45 E CA 1.140 57.554 56.400 0.023 0.000 0.800 45 E CB -0.057 29.655 29.700 0.020 0.000 0.752 45 E HN 0.458 nan 8.360 nan 0.000 0.447 46 L N 0.448 121.684 121.223 0.022 0.000 2.083 46 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 46 L C 2.474 179.355 176.870 0.018 0.000 1.083 46 L CA 0.315 55.166 54.840 0.019 0.000 0.752 46 L CB -0.232 41.840 42.059 0.021 0.000 0.899 46 L HN 0.245 nan 8.230 nan 0.000 0.433 47 L N -0.066 121.171 121.223 0.022 0.000 2.362 47 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 47 L C 1.829 178.709 176.870 0.016 0.000 1.134 47 L CA 1.601 56.453 54.840 0.019 0.000 0.807 47 L CB -1.286 40.789 42.059 0.026 0.000 0.927 47 L HN 0.457 nan 8.230 nan 0.000 0.447 48 G N -2.073 106.737 108.800 0.017 0.000 2.179 48 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.260 48 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.260 48 G C 1.184 176.094 174.900 0.017 0.000 0.977 48 G CA 0.562 45.670 45.100 0.014 0.000 0.641 48 G HN 0.327 nan 8.290 nan 0.000 0.533 49 Q N 0.566 120.379 119.800 0.022 0.000 2.291 49 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 49 Q C 2.279 178.297 176.000 0.029 0.000 0.976 49 Q CA 1.589 57.408 55.803 0.027 0.000 0.875 49 Q CB -0.283 28.477 28.738 0.037 0.000 0.927 49 Q HN 0.922 nan 8.270 nan 0.000 0.450 50 N N -0.087 118.630 118.700 0.028 0.000 2.515 50 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 50 N C 0.361 175.883 175.510 0.021 0.000 1.109 50 N CA 0.426 53.492 53.050 0.028 0.000 0.903 50 N CB -0.015 38.489 38.487 0.028 0.000 0.969 50 N HN 0.228 nan 8.380 nan 0.000 0.450 51 E N 0.064 120.274 120.200 0.017 0.000 2.423 51 E HA 0.232 4.582 4.350 -0.000 0.000 0.198 51 E C -0.865 175.741 176.600 0.009 0.000 1.038 51 E CA -0.196 56.211 56.400 0.012 0.000 1.011 51 E CB 0.730 30.435 29.700 0.009 0.000 1.118 51 E HN 0.046 nan 8.360 nan 0.000 0.451 52 V N 1.344 121.265 119.914 0.012 0.000 2.686 52 V HA 0.105 4.225 4.120 -0.000 0.000 0.306 52 V C -0.034 176.065 176.094 0.008 0.000 1.065 52 V CA -1.000 61.304 62.300 0.006 0.000 0.894 52 V CB 2.157 33.984 31.823 0.006 0.000 1.004 52 V HN 0.162 nan 8.190 nan 0.000 0.424 53 E N 2.132 122.331 120.200 -0.001 0.000 2.481 53 E HA -0.102 4.247 4.350 -0.000 0.000 0.263 53 E C 0.868 177.470 176.600 0.004 0.000 0.992 53 E CA 0.210 56.609 56.400 -0.001 0.000 0.938 53 E CB 0.716 30.405 29.700 -0.019 0.000 0.933 53 E HN 0.671 nan 8.360 nan 0.000 0.453 54 Q N 3.644 123.464 119.800 0.034 0.000 2.103 54 Q HA -0.310 4.030 4.340 -0.000 0.000 0.213 54 Q C 2.055 178.091 176.000 0.060 0.000 1.008 54 Q CA 2.661 58.510 55.803 0.076 0.000 0.879 54 Q CB -0.078 28.736 28.738 0.127 0.000 0.946 54 Q HN 0.613 nan 8.270 nan 0.000 0.413 55 R N -0.550 119.907 120.500 -0.072 0.000 2.237 55 R HA -0.131 4.209 4.340 -0.000 0.000 0.219 55 R C 1.360 177.488 176.300 -0.288 0.000 1.080 55 R CA 1.670 57.502 56.100 -0.446 0.000 0.995 55 R CB -0.179 29.613 30.300 -0.847 0.000 0.875 55 R HN 0.421 nan 8.270 nan 0.000 0.462 56 Q N 0.387 120.108 119.800 -0.132 0.000 2.319 56 Q HA 0.188 4.527 4.340 -0.000 0.000 0.202 56 Q C -0.081 175.903 176.000 -0.027 0.000 0.896 56 Q CA -0.170 55.584 55.803 -0.082 0.000 0.942 56 Q CB 0.674 29.374 28.738 -0.063 0.000 1.083 56 Q HN 0.212 nan 8.270 nan 0.000 0.510 57 R N 0.674 121.175 120.500 0.003 0.000 2.490 57 R HA 0.143 4.483 4.340 -0.000 0.000 0.280 57 R C 0.724 177.051 176.300 0.044 0.000 1.077 57 R CA 0.200 56.319 56.100 0.032 0.000 1.065 57 R CB 0.655 30.987 30.300 0.055 0.000 1.003 57 R HN 0.038 nan 8.270 nan 0.000 0.470 58 K N 0.759 121.183 120.400 0.040 0.000 2.334 58 K HA 0.122 4.442 4.320 -0.000 0.000 0.195 58 K C 0.044 176.682 176.600 0.063 0.000 1.045 58 K CA 0.488 56.802 56.287 0.046 0.000 1.004 58 K CB 0.786 33.304 32.500 0.029 0.000 0.837 58 K HN 0.241 nan 8.250 nan 0.000 0.510 59 V N 1.866 121.819 119.914 0.065 0.000 2.495 59 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 59 V C -0.416 175.733 176.094 0.092 0.000 1.031 59 V CA -0.864 61.486 62.300 0.083 0.000 0.871 59 V CB 2.003 33.870 31.823 0.074 0.000 0.988 59 V HN -0.221 nan 8.190 nan 0.000 0.432 60 V N 5.527 125.508 119.914 0.112 0.000 2.823 60 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 60 V C -0.426 175.748 176.094 0.134 0.000 1.072 60 V CA -0.567 61.803 62.300 0.116 0.000 0.937 60 V CB 2.362 34.256 31.823 0.118 0.000 1.013 60 V HN 0.710 nan 8.190 nan 0.000 0.430 61 I N 4.618 125.266 120.570 0.130 0.000 2.336 61 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 61 I C -0.876 175.352 176.117 0.185 0.000 0.991 61 I CA -0.508 60.884 61.300 0.152 0.000 1.227 61 I CB 1.573 39.646 38.000 0.121 0.000 1.366 61 I HN 0.340 nan 8.210 nan 0.000 0.466 62 L N 6.401 127.786 121.223 0.270 0.000 2.319 62 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 62 L C -0.412 176.749 176.870 0.485 0.000 1.005 62 L CA 0.147 55.206 54.840 0.364 0.000 0.828 62 L CB 1.587 43.856 42.059 0.349 0.000 1.227 62 L HN 0.487 nan 8.230 nan 0.000 0.415 63 S N 3.337 119.249 115.700 0.354 0.000 2.508 63 S HA 0.221 4.690 4.470 -0.000 0.000 0.284 63 S C 0.769 175.609 174.600 0.400 0.000 1.192 63 S CA -0.471 57.891 58.200 0.269 0.000 1.070 63 S CB 1.604 64.917 63.200 0.188 0.000 1.004 63 S HN 0.769 nan 8.310 nan 0.000 0.493 64 Q N 1.646 121.572 119.800 0.209 0.000 2.181 64 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 64 Q C 1.041 177.228 176.000 0.313 0.000 0.980 64 Q CA 1.941 57.893 55.803 0.248 0.000 0.862 64 Q CB -0.135 28.434 28.738 -0.282 0.000 0.905 64 Q HN 0.871 nan 8.270 nan 0.000 0.429 65 D N -0.936 119.602 120.400 0.229 0.000 2.371 65 D HA -0.154 4.486 4.640 -0.000 0.000 0.221 65 D C 1.144 177.509 176.300 0.108 0.000 0.986 65 D CA 0.569 54.686 54.000 0.196 0.000 0.899 65 D CB -0.233 40.862 40.800 0.492 0.000 0.902 65 D HN 0.256 nan 8.370 nan 0.000 0.530 66 R N -0.682 119.835 120.500 0.029 0.000 2.237 66 R HA 0.042 4.381 4.340 -0.000 0.000 0.219 66 R C 0.681 176.712 176.300 -0.448 0.000 1.080 66 R CA 0.668 56.629 56.100 -0.232 0.000 0.995 66 R CB -0.294 29.750 30.300 -0.428 0.000 0.875 66 R HN 0.277 nan 8.270 nan 0.000 0.462 67 F N -1.036 118.957 119.950 0.073 0.000 2.641 67 F HA 0.195 4.723 4.527 0.000 0.000 0.302 67 F C 0.166 175.953 175.800 -0.022 0.000 1.098 67 F CA -0.829 57.214 58.000 0.072 0.000 1.318 67 F CB -0.093 38.990 39.000 0.138 0.000 1.035 67 F HN -0.142 nan 8.300 nan 0.000 0.551 68 Y N 1.847 122.056 120.300 -0.151 0.000 2.702 68 Y HA -0.022 4.527 4.550 -0.001 0.000 0.336 68 Y C 1.046 176.797 175.900 -0.249 0.000 1.235 68 Y CA -0.113 57.681 58.100 -0.510 0.000 1.492 68 Y CB 0.411 38.090 38.460 -1.302 0.000 1.308 68 Y HN -0.017 nan 8.280 nan 0.000 0.589 69 K N 1.732 122.161 120.400 0.047 0.000 2.258 69 K HA 0.214 4.534 4.320 -0.000 0.000 0.264 69 K C -0.764 175.907 176.600 0.120 0.000 1.007 69 K CA -0.598 55.739 56.287 0.084 0.000 0.941 69 K CB 0.561 33.102 32.500 0.070 0.000 0.966 69 K HN 0.301 nan 8.250 nan 0.000 0.480 70 V N 4.230 124.210 119.914 0.110 0.000 2.521 70 V HA 0.016 4.136 4.120 -0.000 0.000 0.286 70 V C 0.473 176.585 176.094 0.029 0.000 1.034 70 V CA -0.146 62.210 62.300 0.094 0.000 1.045 70 V CB -0.061 31.799 31.823 0.062 0.000 0.974 70 V HN 0.502 nan 8.190 nan 0.000 0.480 71 L N 4.927 126.145 121.223 -0.009 0.000 2.395 71 L HA 0.340 4.679 4.340 -0.000 0.000 0.269 71 L C 1.117 177.947 176.870 -0.065 0.000 1.133 71 L CA -0.351 54.428 54.840 -0.101 0.000 0.812 71 L CB 1.094 43.019 42.059 -0.223 0.000 1.125 71 L HN 0.818 nan 8.230 nan 0.000 0.452 72 T N -0.864 113.651 114.554 -0.065 0.000 2.748 72 T HA 0.206 4.556 4.350 -0.000 0.000 0.304 72 T C 1.324 175.993 174.700 -0.052 0.000 1.041 72 T CA -0.118 61.957 62.100 -0.043 0.000 1.033 72 T CB 1.191 70.041 68.868 -0.030 0.000 0.995 72 T HN 0.670 nan 8.240 nan 0.000 0.536 73 A N 0.907 123.706 122.820 -0.035 0.000 1.927 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 73 A C 2.259 179.820 177.584 -0.039 0.000 1.185 73 A CA 2.237 54.255 52.037 -0.032 0.000 0.639 73 A CB -1.102 17.885 19.000 -0.020 0.000 0.820 73 A HN 1.071 nan 8.150 nan 0.000 0.451 74 E N -1.054 119.124 120.200 -0.037 0.000 2.340 74 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 74 E C 1.850 178.422 176.600 -0.048 0.000 0.996 74 E CA 0.624 57.004 56.400 -0.033 0.000 0.869 74 E CB -0.293 29.395 29.700 -0.019 0.000 0.835 74 E HN 0.711 nan 8.360 nan 0.000 0.493 75 Q N 0.895 120.651 119.800 -0.073 0.000 2.123 75 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 75 Q C 1.979 177.832 176.000 -0.246 0.000 0.966 75 Q CA 1.353 57.081 55.803 -0.124 0.000 0.845 75 Q CB -0.023 28.610 28.738 -0.175 0.000 0.907 75 Q HN 0.180 nan 8.270 nan 0.000 0.439 76 K N 0.538 120.823 120.400 -0.192 0.000 2.057 76 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 76 K C 1.976 178.515 176.600 -0.102 0.000 1.049 76 K CA 1.162 57.355 56.287 -0.157 0.000 0.931 76 K CB -0.108 32.346 32.500 -0.076 0.000 0.714 76 K HN 0.174 nan 8.250 nan 0.000 0.440 77 A N 1.160 123.942 122.820 -0.064 0.000 2.015 77 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 77 A C 1.789 179.356 177.584 -0.029 0.000 1.163 77 A CA 1.346 53.364 52.037 -0.032 0.000 0.646 77 A CB -0.239 18.750 19.000 -0.019 0.000 0.806 77 A HN 0.243 nan 8.150 nan 0.000 0.448 78 K N -0.421 119.951 120.400 -0.046 0.000 2.103 78 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 78 K C 2.316 178.891 176.600 -0.042 0.000 1.052 78 K CA 0.959 57.231 56.287 -0.025 0.000 0.945 78 K CB -0.267 32.228 32.500 -0.008 0.000 0.722 78 K HN 0.427 nan 8.250 nan 0.000 0.443 79 A N 1.680 124.423 122.820 -0.127 0.000 1.933 79 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 79 A C 2.119 179.663 177.584 -0.066 0.000 1.175 79 A CA 1.170 53.098 52.037 -0.182 0.000 0.628 79 A CB -0.582 18.112 19.000 -0.510 0.000 0.814 79 A HN 0.140 nan 8.150 nan 0.000 0.444 80 L N -1.172 120.041 121.223 -0.017 0.000 2.093 80 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 80 L C 1.879 178.787 176.870 0.065 0.000 1.085 80 L CA 1.384 56.261 54.840 0.062 0.000 0.755 80 L CB -0.424 41.668 42.059 0.054 0.000 0.904 80 L HN 0.275 nan 8.230 nan 0.000 0.435 81 K N 0.322 120.750 120.400 0.048 0.000 2.504 81 K HA 0.136 4.456 4.320 -0.000 0.000 0.199 81 K C 1.049 177.702 176.600 0.089 0.000 1.028 81 K CA 0.433 56.757 56.287 0.061 0.000 1.164 81 K CB 0.054 32.583 32.500 0.048 0.000 0.877 81 K HN 0.374 nan 8.250 nan 0.000 0.508 82 G N 1.630 110.490 108.800 0.100 0.000 2.187 82 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 82 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 82 G C 0.288 175.297 174.900 0.182 0.000 1.000 82 G CA 0.378 45.569 45.100 0.152 0.000 0.718 82 G HN 0.487 nan 8.290 nan 0.000 0.519 83 Q N -1.168 118.691 119.800 0.098 0.000 2.225 83 Q HA 0.452 4.791 4.340 -0.000 0.000 0.259 83 Q C -0.327 175.504 176.000 -0.281 0.000 0.872 83 Q CA -0.381 55.477 55.803 0.091 0.000 1.042 83 Q CB 0.614 29.437 28.738 0.142 0.000 1.142 83 Q HN 0.614 nan 8.270 nan 0.000 0.463 84 Y N 0.483 120.419 120.300 -0.607 0.000 2.350 84 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 84 Y C -0.730 174.506 175.900 -1.107 0.000 0.961 84 Y CA -1.411 56.184 58.100 -0.841 0.000 1.100 84 Y CB 1.049 39.035 38.460 -0.790 0.000 1.179 84 Y HN -0.053 nan 8.280 nan 0.000 0.454 85 N N 5.774 123.522 118.700 -1.586 0.000 2.482 85 N HA 0.081 4.821 4.740 -0.000 0.000 0.242 85 N C -0.373 174.728 175.510 -0.682 0.000 1.100 85 N CA 0.194 52.650 53.050 -0.990 0.000 0.946 85 N CB -0.195 37.916 38.487 -0.627 0.000 1.227 85 N HN 0.723 nan 8.380 nan 0.000 0.508 86 F N 0.769 120.660 119.950 -0.098 0.000 2.811 86 F HA 0.108 4.635 4.527 0.001 0.000 0.301 86 F C 0.839 176.754 175.800 0.191 0.000 1.151 86 F CA 0.165 58.203 58.000 0.062 0.000 1.412 86 F CB 0.451 39.442 39.000 -0.014 0.000 1.113 86 F HN 0.389 nan 8.300 nan 0.000 0.579 87 D N -2.655 117.920 120.400 0.292 0.000 2.398 87 D HA -0.025 4.615 4.640 -0.000 0.000 0.210 87 D C 0.538 176.944 176.300 0.176 0.000 1.094 87 D CA 0.115 54.309 54.000 0.324 0.000 0.839 87 D CB 0.077 41.074 40.800 0.328 0.000 0.963 87 D HN 0.121 nan 8.370 nan 0.000 0.506 88 H N 1.209 120.237 119.070 -0.070 0.000 2.582 88 H HA 0.086 4.641 4.556 -0.000 0.000 0.345 88 H C -1.503 173.634 175.328 -0.319 0.000 1.104 88 H CA -1.772 54.032 56.048 -0.406 0.000 1.390 88 H CB 1.763 31.299 29.762 -0.376 0.000 1.461 88 H HN -0.141 nan 8.280 nan 0.000 0.551 89 P HA -0.167 nan 4.420 nan 0.000 0.217 89 P C 0.643 177.972 177.300 0.048 0.000 1.148 89 P CA 1.146 64.022 63.100 -0.373 0.000 0.828 89 P CB 0.416 31.584 31.700 -0.887 0.000 0.783 90 D N -0.552 119.953 120.400 0.175 0.000 2.348 90 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 90 D C 1.872 178.208 176.300 0.060 0.000 0.970 90 D CA 0.783 54.853 54.000 0.116 0.000 0.889 90 D CB -0.491 40.320 40.800 0.017 0.000 0.912 90 D HN 0.148 nan 8.370 nan 0.000 0.524 91 A N -0.247 122.603 122.820 0.049 0.000 2.168 91 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 91 A C 0.516 177.993 177.584 -0.178 0.000 1.152 91 A CA 0.292 52.310 52.037 -0.031 0.000 0.716 91 A CB -0.241 18.733 19.000 -0.042 0.000 0.794 91 A HN 0.046 nan 8.150 nan 0.000 0.465 92 F N -0.250 119.717 119.950 0.028 0.000 2.443 92 F HA 0.334 4.861 4.527 -0.001 0.000 0.335 92 F C 0.258 176.070 175.800 0.020 0.000 1.104 92 F CA -1.287 56.689 58.000 -0.040 0.000 1.013 92 F CB 1.029 39.951 39.000 -0.129 0.000 1.136 92 F HN -0.058 nan 8.300 nan 0.000 0.470 93 D N 2.838 123.373 120.400 0.226 0.000 2.455 93 D HA 0.010 4.649 4.640 -0.000 0.000 0.234 93 D C 0.753 177.148 176.300 0.159 0.000 1.224 93 D CA 0.355 54.463 54.000 0.180 0.000 0.999 93 D CB -0.035 40.882 40.800 0.195 0.000 1.072 93 D HN 0.412 nan 8.370 nan 0.000 0.514 94 N N 2.493 121.263 118.700 0.117 0.000 2.216 94 N HA -0.158 4.581 4.740 -0.000 0.000 0.183 94 N C 1.242 176.773 175.510 0.035 0.000 1.017 94 N CA 0.672 53.758 53.050 0.061 0.000 0.861 94 N CB 0.032 38.551 38.487 0.053 0.000 0.986 94 N HN 0.535 nan 8.380 nan 0.000 0.428 95 D N 0.760 121.190 120.400 0.050 0.000 2.092 95 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 95 D C 2.028 178.359 176.300 0.051 0.000 0.994 95 D CA 0.685 54.718 54.000 0.055 0.000 0.828 95 D CB -0.031 40.799 40.800 0.050 0.000 0.963 95 D HN 0.003 nan 8.370 nan 0.000 0.450 96 L N 0.219 121.478 121.223 0.060 0.000 2.012 96 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 96 L C 2.345 179.169 176.870 -0.078 0.000 1.073 96 L CA 1.944 56.827 54.840 0.072 0.000 0.748 96 L CB -0.795 41.383 42.059 0.198 0.000 0.891 96 L HN 0.293 nan 8.230 nan 0.000 0.431 97 M N -1.572 117.870 119.600 -0.262 0.000 2.065 97 M HA -0.297 4.182 4.480 -0.000 0.000 0.259 97 M C 2.465 178.514 176.300 -0.417 0.000 1.069 97 M CA 2.255 57.098 55.300 -0.762 0.000 1.110 97 M CB -0.660 31.587 32.600 -0.589 0.000 1.328 97 M HN 0.483 nan 8.290 nan 0.000 0.405 98 H N 0.034 118.943 119.070 -0.269 0.000 2.352 98 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 98 H C 2.034 177.254 175.328 -0.181 0.000 1.097 98 H CA 2.078 58.004 56.048 -0.203 0.000 1.311 98 H CB 0.039 29.724 29.762 -0.129 0.000 1.377 98 H HN 0.443 nan 8.280 nan 0.000 0.504 99 R N -0.484 119.902 120.500 -0.191 0.000 2.090 99 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 99 R C 2.525 178.707 176.300 -0.196 0.000 1.110 99 R CA 1.496 57.478 56.100 -0.198 0.000 0.973 99 R CB -0.130 30.128 30.300 -0.069 0.000 0.869 99 R HN 0.289 nan 8.270 nan 0.000 0.440 100 T N 1.745 116.196 114.554 -0.171 0.000 2.652 100 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 100 T C 1.866 176.435 174.700 -0.217 0.000 1.039 100 T CA 1.157 63.174 62.100 -0.138 0.000 1.153 100 T CB -0.196 68.641 68.868 -0.052 0.000 0.863 100 T HN 0.126 nan 8.240 nan 0.000 0.428 101 L N 0.489 121.509 121.223 -0.339 0.000 2.046 101 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 101 L C 2.723 179.410 176.870 -0.304 0.000 1.077 101 L CA 1.350 55.971 54.840 -0.365 0.000 0.747 101 L CB -0.376 41.404 42.059 -0.464 0.000 0.896 101 L HN 0.214 nan 8.230 nan 0.000 0.432 102 K N -0.203 119.980 120.400 -0.361 0.000 2.209 102 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 102 K C 1.773 178.256 176.600 -0.195 0.000 1.048 102 K CA 1.126 57.222 56.287 -0.319 0.000 0.940 102 K CB 0.108 32.350 32.500 -0.429 0.000 0.729 102 K HN 0.343 nan 8.250 nan 0.000 0.451 103 N N 0.573 119.173 118.700 -0.167 0.000 2.290 103 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 103 N C 1.842 177.301 175.510 -0.086 0.000 1.016 103 N CA 0.836 53.821 53.050 -0.107 0.000 0.871 103 N CB -0.003 38.431 38.487 -0.088 0.000 0.987 103 N HN 0.180 nan 8.380 nan 0.000 0.431 104 I N 0.823 121.333 120.570 -0.100 0.000 2.163 104 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 104 I C 2.171 178.260 176.117 -0.046 0.000 1.085 104 I CA 0.871 62.131 61.300 -0.067 0.000 1.347 104 I CB -0.271 37.678 38.000 -0.084 0.000 1.044 104 I HN -0.117 nan 8.210 nan 0.000 0.408 105 V N 0.555 120.423 119.914 -0.077 0.000 2.324 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 105 V C 2.035 178.111 176.094 -0.030 0.000 1.060 105 V CA 1.948 64.217 62.300 -0.051 0.000 1.042 105 V CB -0.639 31.122 31.823 -0.104 0.000 0.650 105 V HN 0.443 nan 8.190 nan 0.000 0.450 106 E N -0.297 119.874 120.200 -0.049 0.000 2.526 106 E HA 0.134 4.484 4.350 -0.000 0.000 0.198 106 E C 1.448 178.039 176.600 -0.014 0.000 1.091 106 E CA 0.473 56.853 56.400 -0.032 0.000 0.880 106 E CB -0.237 29.436 29.700 -0.045 0.000 0.873 106 E HN 0.690 nan 8.360 nan 0.000 0.527 107 G N 1.894 110.691 108.800 -0.006 0.000 2.198 107 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 107 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 107 G C -0.129 174.775 174.900 0.007 0.000 1.042 107 G CA 0.336 45.442 45.100 0.010 0.000 0.791 107 G HN 0.164 nan 8.290 nan 0.000 0.502 108 K N -0.096 120.298 120.400 -0.010 0.000 2.166 108 K HA 0.584 4.903 4.320 -0.000 0.000 0.245 108 K C 0.348 176.930 176.600 -0.030 0.000 0.967 108 K CA -0.629 55.648 56.287 -0.017 0.000 0.863 108 K CB 1.137 33.619 32.500 -0.030 0.000 1.107 108 K HN 0.073 nan 8.250 nan 0.000 0.436 109 T N 1.649 116.174 114.554 -0.049 0.000 2.870 109 T HA 0.222 4.572 4.350 -0.000 0.000 0.300 109 T C -0.033 174.596 174.700 -0.118 0.000 0.989 109 T CA -0.615 61.410 62.100 -0.124 0.000 1.139 109 T CB 0.279 69.035 68.868 -0.188 0.000 0.920 109 T HN 0.401 nan 8.240 nan 0.000 0.537 110 V N 0.790 120.628 119.914 -0.127 0.000 2.960 110 V HA 0.684 4.804 4.120 -0.000 0.000 0.315 110 V C -0.494 175.547 176.094 -0.087 0.000 1.087 110 V CA -1.180 61.071 62.300 -0.081 0.000 0.982 110 V CB 2.110 33.908 31.823 -0.040 0.000 1.039 110 V HN 0.790 nan 8.190 nan 0.000 0.437 111 E N 1.195 121.367 120.200 -0.046 0.000 2.204 111 E HA 0.728 5.078 4.350 -0.000 0.000 0.276 111 E C -1.489 175.113 176.600 0.004 0.000 0.974 111 E CA -0.718 55.661 56.400 -0.035 0.000 0.815 111 E CB 2.526 32.209 29.700 -0.028 0.000 1.119 111 E HN 0.565 nan 8.360 nan 0.000 0.393 112 V N 4.026 123.933 119.914 -0.013 0.000 2.760 112 V HA 0.314 4.434 4.120 -0.000 0.000 0.309 112 V C -2.401 173.641 176.094 -0.087 0.000 1.077 112 V CA -2.093 60.183 62.300 -0.039 0.000 0.910 112 V CB 2.314 34.125 31.823 -0.021 0.000 1.008 112 V HN 0.548 nan 8.190 nan 0.000 0.424 113 P HA 0.379 nan 4.420 nan 0.000 0.274 113 P C -0.773 176.471 177.300 -0.094 0.000 1.246 113 P CA -0.196 62.842 63.100 -0.104 0.000 0.795 113 P CB 0.501 32.139 31.700 -0.103 0.000 1.006 114 T N 0.750 115.289 114.554 -0.025 0.000 2.807 114 T HA 0.358 4.708 4.350 -0.000 0.000 0.279 114 T C -1.150 173.587 174.700 0.061 0.000 0.993 114 T CA -0.154 61.955 62.100 0.016 0.000 0.970 114 T CB 0.455 69.332 68.868 0.016 0.000 0.950 114 T HN 0.206 nan 8.240 nan 0.000 0.441 115 Y N 2.245 122.508 120.300 -0.061 0.000 2.360 115 Y HA 0.396 4.945 4.550 -0.001 0.000 0.337 115 Y C -0.216 175.613 175.900 -0.118 0.000 1.039 115 Y CA -1.039 56.990 58.100 -0.119 0.000 1.109 115 Y CB 1.097 39.453 38.460 -0.174 0.000 1.201 115 Y HN 0.507 nan 8.280 nan 0.000 0.458 116 D N 5.531 125.538 120.400 -0.655 0.000 2.396 116 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 116 D C 0.418 176.272 176.300 -0.744 0.000 1.121 116 D CA 0.077 53.787 54.000 -0.483 0.000 0.853 116 D CB 0.405 40.988 40.800 -0.362 0.000 1.043 116 D HN 0.637 nan 8.370 nan 0.000 0.500 117 F N 2.161 121.856 119.950 -0.425 0.000 2.171 117 F HA -0.212 4.315 4.527 -0.001 0.000 0.300 117 F C 2.339 177.787 175.800 -0.586 0.000 1.090 117 F CA 0.730 58.501 58.000 -0.381 0.000 1.293 117 F CB -0.091 38.799 39.000 -0.183 0.000 1.013 117 F HN 0.310 nan 8.300 nan 0.000 0.486 118 V N -0.866 118.866 119.914 -0.303 0.000 2.283 118 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 118 V C 1.830 177.575 176.094 -0.582 0.000 1.039 118 V CA 2.230 64.302 62.300 -0.380 0.000 1.016 118 V CB -1.056 30.654 31.823 -0.189 0.000 0.650 118 V HN 0.329 nan 8.190 nan 0.000 0.449 119 T N -1.328 112.949 114.554 -0.461 0.000 3.272 119 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 119 T C 0.566 175.057 174.700 -0.349 0.000 1.082 119 T CA -0.140 61.755 62.100 -0.341 0.000 0.968 119 T CB -0.553 68.180 68.868 -0.224 0.000 1.015 119 T HN 0.594 nan 8.240 nan 0.000 0.563 120 H N 1.873 120.737 119.070 -0.343 0.000 2.458 120 H HA -0.157 4.400 4.556 0.000 0.000 0.322 120 H C 0.487 175.595 175.328 -0.366 0.000 1.038 120 H CA 1.037 56.861 56.048 -0.373 0.000 1.120 120 H CB -1.978 27.727 29.762 -0.094 0.000 1.489 120 H HN 0.696 nan 8.280 nan 0.000 0.399 121 S N -0.975 114.409 115.700 -0.528 0.000 2.697 121 S HA 0.691 5.161 4.470 -0.000 0.000 0.289 121 S C -0.073 174.321 174.600 -0.344 0.000 1.149 121 S CA -1.291 56.743 58.200 -0.276 0.000 0.850 121 S CB 3.384 66.487 63.200 -0.162 0.000 1.151 121 S HN 0.352 nan 8.310 nan 0.000 0.491 122 R N 0.499 120.952 120.500 -0.079 0.000 2.346 122 R HA 0.537 4.877 4.340 -0.000 0.000 0.311 122 R C -0.670 175.602 176.300 -0.047 0.000 0.983 122 R CA -0.691 55.407 56.100 -0.003 0.000 0.880 122 R CB 0.519 30.865 30.300 0.077 0.000 1.100 122 R HN 0.688 nan 8.270 nan 0.000 0.453 123 L N 6.223 127.416 121.223 -0.050 0.000 2.452 123 L HA 0.141 4.481 4.340 -0.000 0.000 0.267 123 L C -1.191 175.664 176.870 -0.025 0.000 1.188 123 L CA -1.513 53.299 54.840 -0.047 0.000 0.821 123 L CB 0.628 42.663 42.059 -0.041 0.000 1.102 123 L HN 0.595 nan 8.230 nan 0.000 0.470 124 P HA -0.158 nan 4.420 nan 0.000 0.215 124 P C -0.172 177.122 177.300 -0.009 0.000 1.163 124 P CA 1.369 64.460 63.100 -0.015 0.000 0.894 124 P CB 0.163 31.854 31.700 -0.016 0.000 0.791 125 E N -0.541 119.654 120.200 -0.009 0.000 2.242 125 E HA 0.248 4.597 4.350 -0.000 0.000 0.275 125 E C 0.287 176.884 176.600 -0.005 0.000 1.002 125 E CA -0.100 56.297 56.400 -0.004 0.000 0.841 125 E CB 0.884 30.583 29.700 -0.000 0.000 1.109 125 E HN 0.152 nan 8.360 nan 0.000 0.394 126 T N -1.117 113.434 114.554 -0.005 0.000 2.927 126 T HA 0.499 4.849 4.350 -0.000 0.000 0.281 126 T C 0.219 174.915 174.700 -0.006 0.000 0.998 126 T CA -0.724 61.370 62.100 -0.010 0.000 1.019 126 T CB 1.114 69.975 68.868 -0.013 0.000 1.061 126 T HN 0.167 nan 8.240 nan 0.000 0.518 127 T N 1.571 116.119 114.554 -0.010 0.000 2.829 127 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 127 T C -0.138 174.552 174.700 -0.017 0.000 0.990 127 T CA -0.666 61.436 62.100 0.003 0.000 1.028 127 T CB 1.144 70.020 68.868 0.014 0.000 0.951 127 T HN 0.595 nan 8.240 nan 0.000 0.460 128 V N 3.721 123.624 119.914 -0.019 0.000 2.406 128 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 128 V C 0.016 176.041 176.094 -0.116 0.000 1.043 128 V CA -0.707 61.517 62.300 -0.127 0.000 0.915 128 V CB 1.132 32.841 31.823 -0.191 0.000 0.988 128 V HN 0.682 nan 8.190 nan 0.000 0.466 129 V N 5.948 125.761 119.914 -0.169 0.000 2.357 129 V HA 0.420 4.539 4.120 -0.000 0.000 0.284 129 V C -0.567 175.435 176.094 -0.153 0.000 1.018 129 V CA -0.718 61.551 62.300 -0.053 0.000 0.841 129 V CB 0.798 32.625 31.823 0.008 0.000 0.991 129 V HN 0.708 nan 8.190 nan 0.000 0.437 130 Y N 4.764 125.080 120.300 0.027 0.000 2.316 130 Y HA 0.432 4.982 4.550 0.001 0.000 0.324 130 Y C -1.742 174.173 175.900 0.025 0.000 1.267 130 Y CA -2.698 55.416 58.100 0.023 0.000 1.311 130 Y CB 0.144 38.616 38.460 0.020 0.000 1.267 130 Y HN 0.454 nan 8.280 nan 0.000 0.516 131 P HA 0.061 nan 4.420 nan 0.000 0.261 131 P C -0.997 176.368 177.300 0.108 0.000 1.173 131 P CA 0.419 63.581 63.100 0.104 0.000 0.760 131 P CB 0.331 32.084 31.700 0.088 0.000 0.783 132 A N 2.942 125.818 122.820 0.093 0.000 2.322 132 A HA 0.422 4.742 4.320 -0.000 0.000 0.327 132 A C 0.796 178.432 177.584 0.088 0.000 1.134 132 A CA -0.447 51.646 52.037 0.093 0.000 0.831 132 A CB 0.796 19.858 19.000 0.104 0.000 1.288 132 A HN 0.399 nan 8.150 nan 0.000 0.472 133 D N -0.629 119.820 120.400 0.081 0.000 2.213 133 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 133 D C 0.121 176.496 176.300 0.126 0.000 0.961 133 D CA 1.455 55.503 54.000 0.080 0.000 0.853 133 D CB 0.322 41.148 40.800 0.044 0.000 0.967 133 D HN 0.202 nan 8.370 nan 0.000 0.496 134 V N 0.939 120.935 119.914 0.137 0.000 2.709 134 V HA 0.386 4.505 4.120 -0.000 0.000 0.308 134 V C -0.288 175.922 176.094 0.192 0.000 1.062 134 V CA -0.864 61.558 62.300 0.202 0.000 0.901 134 V CB 2.850 34.776 31.823 0.173 0.000 1.003 134 V HN -0.306 nan 8.190 nan 0.000 0.425 135 V N 5.608 125.663 119.914 0.235 0.000 2.444 135 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 135 V C -0.336 175.917 176.094 0.265 0.000 1.022 135 V CA -0.476 61.953 62.300 0.214 0.000 0.850 135 V CB 1.749 33.676 31.823 0.174 0.000 0.992 135 V HN 0.672 nan 8.190 nan 0.000 0.426 136 L N 5.674 127.039 121.223 0.236 0.000 2.259 136 L HA 0.462 4.801 4.340 -0.000 0.000 0.288 136 L C -0.715 176.337 176.870 0.304 0.000 1.051 136 L CA -0.163 54.817 54.840 0.233 0.000 0.824 136 L CB 0.555 42.713 42.059 0.166 0.000 1.206 136 L HN 0.505 nan 8.230 nan 0.000 0.429 137 F N 4.381 124.399 119.950 0.113 0.000 2.334 137 F HA 0.392 4.918 4.527 -0.001 0.000 0.367 137 F C 0.228 176.014 175.800 -0.022 0.000 1.115 137 F CA -1.219 56.845 58.000 0.107 0.000 1.116 137 F CB 0.833 39.988 39.000 0.259 0.000 1.230 137 F HN 0.503 nan 8.300 nan 0.000 0.484 138 E N 4.042 124.124 120.200 -0.197 0.000 2.207 138 E HA 0.901 5.251 4.350 -0.000 0.000 0.270 138 E C -0.461 175.860 176.600 -0.465 0.000 0.927 138 E CA -0.941 55.255 56.400 -0.340 0.000 0.799 138 E CB 1.921 31.537 29.700 -0.141 0.000 1.172 138 E HN 0.810 nan 8.360 nan 0.000 0.404 139 G N 0.777 109.294 108.800 -0.472 0.000 2.340 139 G HA2 0.214 4.174 3.960 -0.000 0.000 0.298 139 G HA3 0.214 4.174 3.960 -0.000 0.000 0.298 139 G C 0.221 174.892 174.900 -0.382 0.000 1.498 139 G CA -0.398 44.469 45.100 -0.389 0.000 0.847 139 G HN 0.857 nan 8.290 nan 0.000 0.594 140 I N -1.822 118.609 120.570 -0.233 0.000 2.493 140 I HA 0.224 4.393 4.170 -0.000 0.000 0.254 140 I C 1.298 177.300 176.117 -0.192 0.000 1.160 140 I CA 1.265 62.486 61.300 -0.131 0.000 1.445 140 I CB -0.118 37.925 38.000 0.070 0.000 1.086 140 I HN 0.217 nan 8.210 nan 0.000 0.433 141 L N 1.154 122.164 121.223 -0.353 0.000 3.267 141 L HA 0.224 4.564 4.340 -0.000 0.000 0.289 141 L C 1.588 178.299 176.870 -0.265 0.000 1.260 141 L CA -0.244 54.426 54.840 -0.283 0.000 1.034 141 L CB 1.204 43.020 42.059 -0.405 0.000 1.413 141 L HN 0.180 nan 8.230 nan 0.000 0.594 142 V N -4.112 115.533 119.914 -0.449 0.000 3.241 142 V HA -0.076 4.044 4.120 -0.000 0.000 0.269 142 V C 1.451 177.560 176.094 0.025 0.000 1.151 142 V CA 1.297 63.388 62.300 -0.348 0.000 1.158 142 V CB -0.968 30.435 31.823 -0.700 0.000 0.764 142 V HN 0.365 nan 8.190 nan 0.000 0.508 143 F N -2.194 117.827 119.950 0.119 0.000 2.678 143 F HA 0.290 4.817 4.527 -0.000 0.000 0.305 143 F C 1.970 177.812 175.800 0.070 0.000 1.090 143 F CA -0.206 57.873 58.000 0.132 0.000 1.272 143 F CB -0.017 39.097 39.000 0.190 0.000 1.060 143 F HN 0.139 nan 8.300 nan 0.000 0.576 144 Y N 2.203 122.581 120.300 0.130 0.000 2.097 144 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 144 Y C 1.636 177.547 175.900 0.019 0.000 1.152 144 Y CA 1.054 59.202 58.100 0.080 0.000 1.136 144 Y CB -0.404 38.065 38.460 0.015 0.000 0.975 144 Y HN -0.029 nan 8.280 nan 0.000 0.498 145 S N 0.374 116.079 115.700 0.009 0.000 2.480 145 S HA 0.138 4.608 4.470 -0.000 0.000 0.286 145 S C 0.820 175.340 174.600 -0.133 0.000 1.180 145 S CA -0.514 57.613 58.200 -0.122 0.000 1.075 145 S CB 1.685 64.870 63.200 -0.025 0.000 0.996 145 S HN 0.588 nan 8.310 nan 0.000 0.487 146 Q N 1.363 121.046 119.800 -0.195 0.000 2.135 146 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 146 Q C 1.371 177.282 176.000 -0.149 0.000 0.981 146 Q CA 1.654 57.340 55.803 -0.195 0.000 0.856 146 Q CB -0.074 28.558 28.738 -0.178 0.000 0.902 146 Q HN 0.852 nan 8.270 nan 0.000 0.425 147 E N 0.459 120.572 120.200 -0.144 0.000 2.049 147 E HA -0.215 4.134 4.350 -0.000 0.000 0.198 147 E C 2.097 178.651 176.600 -0.077 0.000 1.007 147 E CA 1.233 57.556 56.400 -0.128 0.000 0.809 147 E CB -0.204 29.318 29.700 -0.296 0.000 0.749 147 E HN 0.449 nan 8.360 nan 0.000 0.450 148 I N 0.613 121.148 120.570 -0.058 0.000 2.202 148 I HA -0.208 3.961 4.170 -0.000 0.000 0.242 148 I C 2.656 178.628 176.117 -0.242 0.000 1.091 148 I CA 0.908 62.152 61.300 -0.093 0.000 1.368 148 I CB -1.050 36.985 38.000 0.057 0.000 1.058 148 I HN 0.110 nan 8.210 nan 0.000 0.410 149 R N 1.276 121.757 120.500 -0.033 0.000 2.112 149 R HA -0.233 4.106 4.340 -0.000 0.000 0.242 149 R C 1.649 177.902 176.300 -0.079 0.000 1.137 149 R CA 2.296 58.444 56.100 0.080 0.000 0.944 149 R CB -0.163 30.084 30.300 -0.090 0.000 0.857 149 R HN 0.298 nan 8.270 nan 0.000 0.435 150 D N -0.186 120.115 120.400 -0.165 0.000 2.378 150 D HA -0.120 4.520 4.640 -0.000 0.000 0.222 150 D C 1.519 177.668 176.300 -0.252 0.000 0.980 150 D CA 0.915 54.813 54.000 -0.169 0.000 0.907 150 D CB 0.013 40.730 40.800 -0.137 0.000 0.899 150 D HN 0.427 nan 8.370 nan 0.000 0.527 151 M N -0.685 118.667 119.600 -0.413 0.000 2.506 151 M HA 0.042 4.521 4.480 -0.000 0.000 0.260 151 M C 0.152 176.073 176.300 -0.632 0.000 1.104 151 M CA 0.349 55.332 55.300 -0.528 0.000 1.112 151 M CB 0.060 32.314 32.600 -0.577 0.000 1.401 151 M HN -0.143 nan 8.290 nan 0.000 0.473 152 F N -0.073 119.744 119.950 -0.221 0.000 2.412 152 F HA 0.109 4.636 4.527 -0.001 0.000 0.348 152 F C 1.634 177.196 175.800 -0.396 0.000 1.102 152 F CA -0.538 57.315 58.000 -0.246 0.000 1.196 152 F CB 0.429 39.417 39.000 -0.021 0.000 1.144 152 F HN 0.056 nan 8.300 nan 0.000 0.541 153 H N 2.654 121.649 119.070 -0.124 0.000 2.448 153 H HA 0.207 4.763 4.556 -0.001 0.000 0.292 153 H C 0.219 175.453 175.328 -0.158 0.000 1.035 153 H CA 0.819 56.657 56.048 -0.350 0.000 1.349 153 H CB 0.621 29.699 29.762 -1.141 0.000 1.425 153 H HN 0.347 nan 8.280 nan 0.000 0.539 154 L N 1.207 122.459 121.223 0.047 0.000 2.436 154 L HA 0.386 4.725 4.340 -0.000 0.000 0.268 154 L C -0.819 176.098 176.870 0.078 0.000 0.974 154 L CA -0.586 54.332 54.840 0.131 0.000 0.826 154 L CB 2.326 44.557 42.059 0.287 0.000 1.291 154 L HN -0.053 nan 8.230 nan 0.000 0.406 155 R N 5.502 126.005 120.500 0.004 0.000 2.360 155 R HA 0.641 4.981 4.340 -0.000 0.000 0.318 155 R C -1.284 175.046 176.300 0.050 0.000 0.950 155 R CA -0.600 55.447 56.100 -0.088 0.000 0.837 155 R CB 1.763 31.762 30.300 -0.502 0.000 1.165 155 R HN 0.482 nan 8.270 nan 0.000 0.458 156 L N 2.980 124.329 121.223 0.211 0.000 2.334 156 L HA 0.606 4.946 4.340 -0.000 0.000 0.273 156 L C -0.771 176.320 176.870 0.368 0.000 1.013 156 L CA -0.910 54.061 54.840 0.218 0.000 0.816 156 L CB 1.394 43.532 42.059 0.131 0.000 1.278 156 L HN 0.487 nan 8.230 nan 0.000 0.431 157 F N 1.817 121.866 119.950 0.165 0.000 2.536 157 F HA 0.503 5.030 4.527 0.001 0.000 0.322 157 F C -0.694 175.166 175.800 0.100 0.000 1.144 157 F CA -0.691 57.410 58.000 0.168 0.000 0.924 157 F CB 1.637 40.755 39.000 0.196 0.000 1.181 157 F HN 0.004 nan 8.300 nan 0.000 0.438 158 V N 4.771 124.615 119.914 -0.115 0.000 2.368 158 V HA 0.168 4.287 4.120 -0.000 0.000 0.266 158 V C -0.634 175.490 176.094 0.049 0.000 1.045 158 V CA -0.372 61.923 62.300 -0.009 0.000 0.899 158 V CB 0.992 32.772 31.823 -0.072 0.000 1.006 158 V HN 0.598 nan 8.190 nan 0.000 0.470 159 D N 3.842 124.391 120.400 0.249 0.000 2.373 159 D HA 0.474 5.113 4.640 -0.000 0.000 0.227 159 D C -0.338 176.068 176.300 0.176 0.000 1.091 159 D CA 0.110 54.310 54.000 0.333 0.000 0.840 159 D CB 1.128 42.136 40.800 0.347 0.000 1.060 159 D HN 0.545 nan 8.370 nan 0.000 0.502 160 T N 3.224 117.867 114.554 0.149 0.000 2.921 160 T HA 0.240 4.590 4.350 -0.000 0.000 0.297 160 T C -0.801 173.940 174.700 0.069 0.000 1.013 160 T CA -0.905 61.241 62.100 0.078 0.000 0.990 160 T CB 1.299 70.185 68.868 0.030 0.000 1.023 160 T HN 0.200 nan 8.240 nan 0.000 0.447 161 D N 1.574 122.004 120.400 0.051 0.000 2.472 161 D HA 0.085 4.724 4.640 -0.000 0.000 0.237 161 D C 1.170 177.467 176.300 -0.005 0.000 1.141 161 D CA 0.227 54.251 54.000 0.041 0.000 0.875 161 D CB 0.917 41.737 40.800 0.033 0.000 1.192 161 D HN 0.375 nan 8.370 nan 0.000 0.450 162 S N 1.271 116.963 115.700 -0.013 0.000 2.370 162 S HA -0.207 4.262 4.470 -0.000 0.000 0.226 162 S C 1.444 176.016 174.600 -0.047 0.000 1.033 162 S CA 1.552 59.718 58.200 -0.058 0.000 1.011 162 S CB -0.158 63.041 63.200 -0.003 0.000 0.852 162 S HN 0.652 nan 8.310 nan 0.000 0.457 163 D N 1.372 121.757 120.400 -0.025 0.000 2.144 163 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 163 D C 1.807 178.067 176.300 -0.066 0.000 0.984 163 D CA 0.837 54.808 54.000 -0.049 0.000 0.834 163 D CB -0.849 39.937 40.800 -0.023 0.000 0.955 163 D HN 0.327 nan 8.370 nan 0.000 0.465 164 V N 0.718 120.605 119.914 -0.045 0.000 2.307 164 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 164 V C 2.771 178.827 176.094 -0.062 0.000 1.045 164 V CA 1.708 63.982 62.300 -0.044 0.000 1.024 164 V CB -0.488 31.321 31.823 -0.022 0.000 0.651 164 V HN 0.143 nan 8.190 nan 0.000 0.449 165 R N -0.460 119.998 120.500 -0.071 0.000 2.073 165 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 165 R C 2.260 178.490 176.300 -0.117 0.000 1.134 165 R CA 1.661 57.712 56.100 -0.082 0.000 0.952 165 R CB -0.671 29.573 30.300 -0.094 0.000 0.850 165 R HN 0.379 nan 8.270 nan 0.000 0.433 166 L N 1.294 122.404 121.223 -0.187 0.000 2.079 166 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 166 L C 2.255 178.995 176.870 -0.216 0.000 1.081 166 L CA 2.073 56.715 54.840 -0.330 0.000 0.752 166 L CB -0.498 41.231 42.059 -0.548 0.000 0.896 166 L HN 0.174 nan 8.230 nan 0.000 0.433 167 S N -0.732 114.882 115.700 -0.144 0.000 2.368 167 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 167 S C 2.080 176.631 174.600 -0.081 0.000 1.029 167 S CA 1.035 59.174 58.200 -0.101 0.000 0.988 167 S CB -0.601 62.555 63.200 -0.073 0.000 0.838 167 S HN 0.519 nan 8.310 nan 0.000 0.462 168 R N 1.379 121.834 120.500 -0.074 0.000 2.070 168 R HA 0.030 4.369 4.340 -0.000 0.000 0.233 168 R C 2.726 178.987 176.300 -0.064 0.000 1.137 168 R CA 1.553 57.617 56.100 -0.060 0.000 0.945 168 R CB -0.426 29.844 30.300 -0.051 0.000 0.845 168 R HN 0.522 nan 8.270 nan 0.000 0.430 169 R N 0.907 121.363 120.500 -0.072 0.000 2.096 169 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 169 R C 2.006 178.268 176.300 -0.064 0.000 1.139 169 R CA 1.733 57.796 56.100 -0.061 0.000 0.952 169 R CB -0.508 29.762 30.300 -0.050 0.000 0.854 169 R HN 0.062 nan 8.270 nan 0.000 0.436 170 V N 1.085 120.947 119.914 -0.086 0.000 2.295 170 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 170 V C 2.422 178.484 176.094 -0.053 0.000 1.049 170 V CA 1.905 64.162 62.300 -0.071 0.000 1.024 170 V CB -0.380 31.388 31.823 -0.091 0.000 0.648 170 V HN 0.384 nan 8.190 nan 0.000 0.447 171 L N -0.396 120.794 121.223 -0.055 0.000 2.046 171 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 171 L C 2.799 179.641 176.870 -0.047 0.000 1.077 171 L CA 1.673 56.486 54.840 -0.046 0.000 0.747 171 L CB -0.507 41.526 42.059 -0.044 0.000 0.896 171 L HN 0.263 nan 8.230 nan 0.000 0.432 172 R N 0.043 120.510 120.500 -0.055 0.000 2.115 172 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 172 R C 1.024 177.282 176.300 -0.070 0.000 1.111 172 R CA 1.537 57.597 56.100 -0.066 0.000 0.976 172 R CB -0.163 30.090 30.300 -0.079 0.000 0.870 172 R HN 0.325 nan 8.270 nan 0.000 0.445 173 D N -0.217 120.150 120.400 -0.056 0.000 2.340 173 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 173 D C 1.460 177.743 176.300 -0.029 0.000 1.039 173 D CA 0.184 54.157 54.000 -0.044 0.000 0.866 173 D CB 0.536 41.324 40.800 -0.020 0.000 0.913 173 D HN -0.007 nan 8.370 nan 0.000 0.523 174 V N 1.016 120.912 119.914 -0.030 0.000 3.041 174 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 174 V C 1.242 177.322 176.094 -0.024 0.000 1.105 174 V CA 0.740 63.027 62.300 -0.022 0.000 1.125 174 V CB -0.166 31.644 31.823 -0.022 0.000 0.730 174 V HN 0.137 nan 8.190 nan 0.000 0.479 180 L N 3.514 124.749 121.223 0.021 0.000 1.997 180 L HA -0.096 4.244 4.340 -0.000 0.000 0.216 180 L C 1.712 178.599 176.870 0.029 0.000 1.074 180 L CA 2.179 57.029 54.840 0.018 0.000 0.763 180 L CB -0.580 41.483 42.059 0.007 0.000 0.890 180 L HN 0.689 nan 8.230 nan 0.000 0.434 181 E N -1.135 119.084 120.200 0.032 0.000 2.085 181 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 181 E C 2.216 178.852 176.600 0.059 0.000 0.994 181 E CA 1.497 57.921 56.400 0.039 0.000 0.801 181 E CB -0.211 29.509 29.700 0.034 0.000 0.743 181 E HN 0.648 nan 8.360 nan 0.000 0.453 182 Q N 0.397 120.237 119.800 0.067 0.000 2.172 182 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 182 Q C 2.193 178.264 176.000 0.117 0.000 0.964 182 Q CA 0.663 56.522 55.803 0.092 0.000 0.855 182 Q CB 0.084 28.877 28.738 0.092 0.000 0.918 182 Q HN 0.305 nan 8.270 nan 0.000 0.444 183 I N 0.683 121.313 120.570 0.100 0.000 2.151 183 I HA -0.357 3.812 4.170 -0.000 0.000 0.243 183 I C 2.181 178.382 176.117 0.139 0.000 1.080 183 I CA 1.197 62.565 61.300 0.113 0.000 1.339 183 I CB -0.321 37.718 38.000 0.064 0.000 1.039 183 I HN 0.253 nan 8.210 nan 0.000 0.409 184 L N -0.226 121.057 121.223 0.100 0.000 2.027 184 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 184 L C 2.699 179.661 176.870 0.154 0.000 1.074 184 L CA 1.580 56.485 54.840 0.108 0.000 0.745 184 L CB -1.048 41.043 42.059 0.054 0.000 0.898 184 L HN 0.254 nan 8.230 nan 0.000 0.433 185 T N -0.959 113.668 114.554 0.121 0.000 2.684 185 T HA -0.293 4.057 4.350 -0.000 0.000 0.267 185 T C 1.866 176.652 174.700 0.144 0.000 1.036 185 T CA 1.469 63.635 62.100 0.109 0.000 1.148 185 T CB -0.199 68.722 68.868 0.089 0.000 0.863 185 T HN 0.323 nan 8.240 nan 0.000 0.436 186 Q N -0.614 119.311 119.800 0.208 0.000 2.119 186 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 186 Q C 2.102 178.282 176.000 0.299 0.000 0.972 186 Q CA 1.269 57.253 55.803 0.303 0.000 0.847 186 Q CB -0.183 28.749 28.738 0.323 0.000 0.903 186 Q HN 0.715 nan 8.270 nan 0.000 0.433 187 Y N 0.646 121.037 120.300 0.152 0.000 2.200 187 Y HA -0.178 4.371 4.550 -0.000 0.000 0.290 187 Y C 2.210 178.167 175.900 0.094 0.000 1.137 187 Y CA 2.023 60.201 58.100 0.129 0.000 1.163 187 Y CB -0.253 38.257 38.460 0.084 0.000 0.988 187 Y HN 0.043 nan 8.280 nan 0.000 0.518 188 T N -0.665 113.995 114.554 0.176 0.000 2.777 188 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 188 T C 1.646 176.299 174.700 -0.078 0.000 1.040 188 T CA 2.078 64.213 62.100 0.059 0.000 1.141 188 T CB -0.462 68.457 68.868 0.084 0.000 0.868 188 T HN 0.428 nan 8.240 nan 0.000 0.444 189 T N 0.493 114.966 114.554 -0.135 0.000 2.937 189 T HA 0.178 4.527 4.350 -0.000 0.000 0.260 189 T C 1.354 175.743 174.700 -0.518 0.000 1.051 189 T CA 0.795 62.654 62.100 -0.403 0.000 1.141 189 T CB -0.177 68.319 68.868 -0.621 0.000 0.879 189 T HN 0.376 nan 8.240 nan 0.000 0.459 190 F N -0.328 119.623 119.950 0.003 0.000 2.549 190 F HA 0.256 4.783 4.527 -0.000 0.000 0.275 190 F C 2.245 178.051 175.800 0.010 0.000 0.990 190 F CA -0.199 57.813 58.000 0.019 0.000 1.274 190 F CB 0.027 39.051 39.000 0.039 0.000 1.064 190 F HN -0.175 nan 8.300 nan 0.000 0.715 191 V N 0.932 120.917 119.914 0.117 0.000 2.283 191 V HA -0.259 3.861 4.120 -0.000 0.000 0.243 191 V C 2.330 178.336 176.094 -0.147 0.000 1.039 191 V CA 2.029 64.330 62.300 0.002 0.000 1.016 191 V CB -0.551 31.244 31.823 -0.047 0.000 0.650 191 V HN 0.211 nan 8.190 nan 0.000 0.449 192 K N 0.405 120.510 120.400 -0.492 0.000 1.991 192 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 192 K C -0.035 176.568 176.600 0.005 0.000 1.049 192 K CA 2.075 58.170 56.287 -0.319 0.000 0.932 192 K CB -1.244 31.034 32.500 -0.370 0.000 0.717 192 K HN 0.363 nan 8.250 nan 0.000 0.441 193 P HA -0.169 nan 4.420 nan 0.000 0.215 193 P C 0.918 178.266 177.300 0.081 0.000 1.157 193 P CA 2.076 65.195 63.100 0.032 0.000 0.874 193 P CB -0.086 31.623 31.700 0.016 0.000 0.790 194 A N -1.436 121.502 122.820 0.195 0.000 1.929 194 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 194 A C 2.091 179.867 177.584 0.319 0.000 1.176 194 A CA 1.109 53.361 52.037 0.358 0.000 0.628 194 A CB -1.774 17.489 19.000 0.438 0.000 0.816 194 A HN 0.180 nan 8.150 nan 0.000 0.444 195 F N 1.032 121.061 119.950 0.131 0.000 2.102 195 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 195 F C 2.063 177.918 175.800 0.091 0.000 1.105 195 F CA 2.282 60.356 58.000 0.124 0.000 1.239 195 F CB -0.262 38.794 39.000 0.094 0.000 0.991 195 F HN 0.337 nan 8.300 nan 0.000 0.474 196 E N -0.204 120.003 120.200 0.011 0.000 2.106 196 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 196 E C 2.146 178.610 176.600 -0.227 0.000 0.984 196 E CA 1.305 57.628 56.400 -0.128 0.000 0.806 196 E CB -0.213 29.512 29.700 0.042 0.000 0.750 196 E HN 0.617 nan 8.360 nan 0.000 0.458 197 E N -0.562 119.466 120.200 -0.287 0.000 2.076 197 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 197 E C 1.283 177.536 176.600 -0.579 0.000 0.979 197 E CA 0.845 56.918 56.400 -0.545 0.000 0.807 197 E CB 0.170 29.322 29.700 -0.914 0.000 0.761 197 E HN 0.200 nan 8.360 nan 0.000 0.454 198 F N -1.208 118.699 119.950 -0.072 0.000 2.553 198 F HA 0.105 4.631 4.527 -0.000 0.000 0.282 198 F C 2.346 178.144 175.800 -0.004 0.000 1.089 198 F CA -0.088 57.886 58.000 -0.042 0.000 1.411 198 F CB -0.192 38.659 39.000 -0.249 0.000 1.125 198 F HN 0.204 nan 8.300 nan 0.000 0.610 199 C N 0.167 119.489 119.300 0.036 0.000 2.568 199 C HA 0.107 4.567 4.460 -0.000 0.000 0.284 199 C C 2.648 177.590 174.990 -0.081 0.000 1.338 199 C CA 0.153 59.172 59.018 0.002 0.000 1.724 199 C CB -1.059 26.689 27.740 0.013 0.000 2.131 199 C HN 0.452 nan 8.230 nan 0.000 0.513 200 L N 2.354 123.276 121.223 -0.501 0.000 2.017 200 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 200 L C -0.758 175.990 176.870 -0.204 0.000 1.073 200 L CA 2.412 57.008 54.840 -0.408 0.000 0.745 200 L CB -1.805 39.893 42.059 -0.602 0.000 0.894 200 L HN 0.185 nan 8.230 nan 0.000 0.432 201 P HA -0.140 nan 4.420 nan 0.000 0.220 201 P C 1.418 178.672 177.300 -0.076 0.000 1.144 201 P CA 1.847 64.881 63.100 -0.111 0.000 0.800 201 P CB -0.434 31.232 31.700 -0.057 0.000 0.772 202 T N -3.948 110.659 114.554 0.089 0.000 3.118 202 T HA -0.009 4.341 4.350 -0.000 0.000 0.260 202 T C 1.701 176.497 174.700 0.160 0.000 1.139 202 T CA 0.385 62.667 62.100 0.303 0.000 1.085 202 T CB -0.550 68.654 68.868 0.560 0.000 0.934 202 T HN 0.080 nan 8.240 nan 0.000 0.518 203 K N 2.113 122.365 120.400 -0.247 0.000 2.152 203 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 203 K C 2.327 178.692 176.600 -0.392 0.000 1.048 203 K CA 1.612 57.476 56.287 -0.705 0.000 0.933 203 K CB -0.198 31.689 32.500 -1.022 0.000 0.721 203 K HN 0.687 nan 8.250 nan 0.000 0.447 204 K N -0.816 119.346 120.400 -0.396 0.000 2.360 204 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 204 K C 1.191 177.528 176.600 -0.438 0.000 1.046 204 K CA 1.494 57.523 56.287 -0.430 0.000 0.940 204 K CB -0.295 31.900 32.500 -0.508 0.000 0.748 204 K HN 0.265 nan 8.250 nan 0.000 0.465 205 Y N 1.384 121.597 120.300 -0.145 0.000 2.523 205 Y HA 0.235 4.785 4.550 -0.001 0.000 0.279 205 Y C 1.235 176.948 175.900 -0.311 0.000 1.139 205 Y CA -0.411 57.559 58.100 -0.217 0.000 1.296 205 Y CB 0.204 38.513 38.460 -0.252 0.000 1.045 205 Y HN 0.102 nan 8.280 nan 0.000 0.538 206 A N 0.805 123.551 122.820 -0.124 0.000 2.511 206 A HA -0.004 4.316 4.320 -0.000 0.000 0.242 206 A C 0.743 178.287 177.584 -0.067 0.000 1.069 206 A CA -0.102 51.882 52.037 -0.087 0.000 0.763 206 A CB 0.178 19.222 19.000 0.073 0.000 1.001 206 A HN 0.331 nan 8.150 nan 0.000 0.498 207 D N 0.609 120.979 120.400 -0.050 0.000 2.162 207 D HA 0.063 4.703 4.640 -0.000 0.000 0.203 207 D C 0.049 176.351 176.300 0.004 0.000 0.967 207 D CA 1.438 55.426 54.000 -0.020 0.000 0.840 207 D CB 0.206 41.003 40.800 -0.006 0.000 0.972 207 D HN 0.242 nan 8.370 nan 0.000 0.482 208 V N 1.381 121.316 119.914 0.034 0.000 2.623 208 V HA 0.321 4.441 4.120 -0.000 0.000 0.304 208 V C -0.409 175.743 176.094 0.096 0.000 1.054 208 V CA -0.692 61.638 62.300 0.050 0.000 0.882 208 V CB 2.663 34.512 31.823 0.044 0.000 1.002 208 V HN -0.117 nan 8.190 nan 0.000 0.424 209 I N 5.410 126.034 120.570 0.090 0.000 2.336 209 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 209 I C -0.487 175.702 176.117 0.119 0.000 0.991 209 I CA -0.235 61.149 61.300 0.140 0.000 1.227 209 I CB 1.517 39.580 38.000 0.105 0.000 1.366 209 I HN 0.435 nan 8.210 nan 0.000 0.466 210 I N 8.976 129.631 120.570 0.141 0.000 2.354 210 I HA 0.320 4.489 4.170 -0.000 0.000 0.286 210 I C -2.182 173.995 176.117 0.100 0.000 1.007 210 I CA -1.910 59.448 61.300 0.097 0.000 1.167 210 I CB 1.335 39.381 38.000 0.077 0.000 1.320 210 I HN 0.287 nan 8.210 nan 0.000 0.458 211 P HA 0.337 nan 4.420 nan 0.000 0.277 211 P C -0.009 177.324 177.300 0.056 0.000 1.240 211 P CA -0.017 63.129 63.100 0.077 0.000 0.798 211 P CB 1.527 33.264 31.700 0.062 0.000 0.979 212 R N 0.215 120.746 120.500 0.051 0.000 1.354 212 R HA -0.214 4.126 4.340 -0.000 0.000 0.055 212 R C 1.093 177.406 176.300 0.021 0.000 0.949 212 R CA 1.669 57.788 56.100 0.032 0.000 1.971 212 R CB -2.297 28.018 30.300 0.026 0.000 0.284 212 R HN 0.874 nan 8.270 nan 0.000 0.723 213 G N -1.278 107.534 108.800 0.020 0.000 2.250 213 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.189 213 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.189 213 G C 0.080 174.987 174.900 0.011 0.000 1.298 213 G CA 0.118 45.224 45.100 0.010 0.000 1.246 213 G HN 0.501 nan 8.290 nan 0.000 0.513 214 V N 1.454 121.372 119.914 0.006 0.000 2.759 214 V HA 0.014 4.133 4.120 -0.000 0.000 0.256 214 V C 2.268 178.368 176.094 0.010 0.000 1.080 214 V CA 2.898 65.203 62.300 0.009 0.000 1.101 214 V CB -0.411 31.415 31.823 0.005 0.000 0.698 214 V HN 0.675 nan 8.190 nan 0.000 0.477 215 D N 0.489 120.894 120.400 0.009 0.000 2.182 215 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 215 D C 1.217 177.525 176.300 0.014 0.000 0.986 215 D CA 0.779 54.785 54.000 0.010 0.000 0.847 215 D CB -0.221 40.584 40.800 0.009 0.000 0.942 215 D HN 0.451 nan 8.370 nan 0.000 0.467 216 N N 1.017 119.727 118.700 0.017 0.000 3.050 216 N HA -0.020 4.720 4.740 -0.000 0.000 0.289 216 N C 1.174 176.696 175.510 0.021 0.000 1.209 216 N CA -0.158 52.904 53.050 0.021 0.000 1.154 216 N CB 0.110 38.612 38.487 0.027 0.000 1.444 216 N HN 0.076 nan 8.380 nan 0.000 0.529 217 M N 0.607 120.218 119.600 0.018 0.000 2.159 217 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 217 M C 1.838 178.151 176.300 0.021 0.000 1.063 217 M CA 0.916 56.228 55.300 0.019 0.000 1.110 217 M CB -0.705 31.904 32.600 0.015 0.000 1.374 217 M HN 0.181 nan 8.290 nan 0.000 0.411 218 V N 0.450 120.376 119.914 0.020 0.000 2.332 218 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 218 V C 2.692 178.801 176.094 0.025 0.000 1.055 218 V CA 1.882 64.194 62.300 0.021 0.000 1.038 218 V CB -1.553 30.282 31.823 0.019 0.000 0.651 218 V HN 0.486 nan 8.190 nan 0.000 0.450 219 A N 0.342 123.179 122.820 0.027 0.000 1.877 219 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 219 A C 2.161 179.767 177.584 0.036 0.000 1.186 219 A CA 1.925 53.981 52.037 0.032 0.000 0.620 219 A CB -0.514 18.507 19.000 0.036 0.000 0.822 219 A HN 0.409 nan 8.150 nan 0.000 0.443 220 I N 0.723 121.313 120.570 0.034 0.000 2.127 220 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 220 I C 1.972 178.113 176.117 0.039 0.000 1.075 220 I CA 1.658 62.980 61.300 0.037 0.000 1.334 220 I CB -1.854 36.165 38.000 0.031 0.000 1.040 220 I HN 0.318 nan 8.210 nan 0.000 0.405 221 N N 1.020 119.739 118.700 0.033 0.000 2.149 221 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 221 N C 1.861 177.394 175.510 0.038 0.000 1.019 221 N CA 0.944 54.013 53.050 0.032 0.000 0.857 221 N CB -0.585 37.917 38.487 0.025 0.000 0.997 221 N HN 0.255 nan 8.380 nan 0.000 0.426 222 L N 1.081 122.327 121.223 0.038 0.000 2.012 222 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 222 L C 1.830 178.738 176.870 0.064 0.000 1.073 222 L CA 1.451 56.317 54.840 0.043 0.000 0.748 222 L CB -0.510 41.568 42.059 0.031 0.000 0.891 222 L HN 0.044 nan 8.230 nan 0.000 0.431 223 I N -1.299 119.310 120.570 0.065 0.000 2.252 223 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 223 I C 2.604 178.782 176.117 0.102 0.000 1.102 223 I CA 1.046 62.402 61.300 0.094 0.000 1.385 223 I CB -1.401 36.651 38.000 0.087 0.000 1.064 223 I HN 0.097 nan 8.210 nan 0.000 0.414 224 V N 0.912 120.867 119.914 0.069 0.000 2.287 224 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 224 V C 2.687 178.804 176.094 0.039 0.000 1.053 224 V CA 2.055 64.385 62.300 0.050 0.000 1.027 224 V CB -0.744 31.101 31.823 0.037 0.000 0.646 224 V HN 0.386 nan 8.190 nan 0.000 0.447 225 Q N -0.110 119.717 119.800 0.045 0.000 2.096 225 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 225 Q C 2.093 178.113 176.000 0.032 0.000 0.982 225 Q CA 2.380 58.203 55.803 0.033 0.000 0.850 225 Q CB -0.561 28.201 28.738 0.039 0.000 0.901 225 Q HN 0.812 nan 8.270 nan 0.000 0.422 226 H N -0.447 118.601 119.070 -0.036 0.000 2.321 226 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 226 H C 1.718 176.966 175.328 -0.134 0.000 1.087 226 H CA 2.136 58.138 56.048 -0.077 0.000 1.319 226 H CB -0.192 29.537 29.762 -0.056 0.000 1.379 226 H HN 0.344 nan 8.280 nan 0.000 0.501 227 I N 0.088 120.620 120.570 -0.063 0.000 2.286 227 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 227 I C 2.302 178.338 176.117 -0.135 0.000 1.115 227 I CA 1.439 62.666 61.300 -0.123 0.000 1.392 227 I CB -0.350 37.647 38.000 -0.006 0.000 1.065 227 I HN 0.428 nan 8.210 nan 0.000 0.418 228 Q N 0.418 120.166 119.800 -0.087 0.000 2.167 228 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 228 Q C 1.739 177.674 176.000 -0.108 0.000 0.970 228 Q CA 1.343 57.102 55.803 -0.074 0.000 0.855 228 Q CB -0.040 28.674 28.738 -0.039 0.000 0.911 228 Q HN 0.495 nan 8.270 nan 0.000 0.438 229 D N 0.656 120.963 120.400 -0.155 0.000 2.117 229 D HA -0.146 4.493 4.640 -0.000 0.000 0.197 229 D C 1.823 177.991 176.300 -0.219 0.000 0.987 229 D CA 1.002 54.894 54.000 -0.180 0.000 0.829 229 D CB -0.159 40.510 40.800 -0.219 0.000 0.961 229 D HN 0.261 nan 8.370 nan 0.000 0.460 230 I N 0.669 121.050 120.570 -0.315 0.000 2.142 230 I HA -0.250 3.919 4.170 -0.000 0.000 0.240 230 I C 2.444 178.465 176.117 -0.161 0.000 1.078 230 I CA 0.834 61.957 61.300 -0.296 0.000 1.343 230 I CB -0.238 37.500 38.000 -0.437 0.000 1.046 230 I HN -0.046 nan 8.210 nan 0.000 0.405 231 L N 0.444 121.592 121.223 -0.124 0.000 2.079 231 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 231 L C 1.978 178.814 176.870 -0.058 0.000 1.081 231 L CA 1.161 55.960 54.840 -0.069 0.000 0.752 231 L CB -0.771 41.259 42.059 -0.047 0.000 0.896 231 L HN 0.341 nan 8.230 nan 0.000 0.433 232 N N 0.180 118.839 118.700 -0.068 0.000 2.457 232 N HA -0.009 4.731 4.740 -0.000 0.000 0.180 232 N C 1.367 176.846 175.510 -0.053 0.000 1.050 232 N CA 1.065 54.084 53.050 -0.052 0.000 0.906 232 N CB 0.227 38.684 38.487 -0.051 0.000 0.968 232 N HN 0.397 nan 8.380 nan 0.000 0.445 233 G N 0.936 109.694 108.800 -0.070 0.000 2.160 233 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 233 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 233 G C 0.112 174.976 174.900 -0.061 0.000 1.022 233 G CA 0.176 45.239 45.100 -0.062 0.000 0.741 233 G HN 0.269 nan 8.290 nan 0.000 0.508 234 D N 0.025 120.379 120.400 -0.077 0.000 2.336 234 D HA 0.202 4.842 4.640 -0.000 0.000 0.229 234 D C 1.588 177.843 176.300 -0.074 0.000 1.061 234 D CA 1.305 55.265 54.000 -0.066 0.000 0.875 234 D CB 0.228 40.989 40.800 -0.065 0.000 0.904 234 D HN 0.834 nan 8.370 nan 0.000 0.525 235 I N 0.000 120.514 120.570 -0.093 0.000 2.984 235 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 235 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 235 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 235 I HN 0.000 nan 8.210 nan 0.000 0.494