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 2a33_1_A DATA FIRST_RESID 9 DATA SEQUENCE QKSKFRRICV FCGSSQGKKS SYQDAAVDLG NELVSRNIDL VYGGGSIGLX DATA SEQUENCE GLVSQAVHDG GRHVIGIIPK TLXXXXXXXX XVGEVRAVAD XHQRKAEXAK DATA SEQUENCE HSDAFIALPG GYGTLEELLE VITWAQLGIH DKPVGLLNVD GYYNSLLSFI DATA SEQUENCE DKAVEEGFIS PTAREIIVSA PTAKELVKKL EE 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 9 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 9 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 10 K N 1.545 121.918 120.400 -0.045 0.000 2.201 10 K HA 0.572 4.897 4.320 0.007 0.000 0.278 10 K C -0.493 176.053 176.600 -0.089 0.000 1.027 10 K CA -0.272 55.983 56.287 -0.053 0.000 0.909 10 K CB 1.238 33.709 32.500 -0.048 0.000 1.062 10 K HN 0.648 nan 8.250 nan 0.000 0.465 11 S N 2.853 118.500 115.700 -0.088 0.000 2.552 11 S HA -0.026 4.448 4.470 0.007 0.000 0.289 11 S C 0.942 175.389 174.600 -0.254 0.000 1.304 11 S CA -0.079 58.025 58.200 -0.161 0.000 1.063 11 S CB 0.411 63.578 63.200 -0.055 0.000 0.848 11 S HN 0.732 nan 8.310 nan 0.000 0.499 12 K N 3.196 123.286 120.400 -0.515 0.000 2.525 12 K HA 0.041 4.366 4.320 0.007 0.000 0.192 12 K C -0.734 175.605 176.600 -0.435 0.000 1.029 12 K CA 0.400 56.387 56.287 -0.500 0.000 1.029 12 K CB -0.180 32.010 32.500 -0.515 0.000 0.814 12 K HN 0.452 nan 8.250 nan 0.000 0.503 13 F N 1.377 121.317 119.950 -0.016 0.000 2.427 13 F HA 0.444 4.976 4.527 0.009 0.000 0.346 13 F C 1.141 176.925 175.800 -0.026 0.000 1.120 13 F CA -1.420 56.561 58.000 -0.030 0.000 1.033 13 F CB 1.644 40.617 39.000 -0.046 0.000 1.126 13 F HN -0.228 nan 8.300 nan 0.000 0.462 14 R N 1.030 121.620 120.500 0.150 0.000 2.112 14 R HA 0.240 4.584 4.340 0.007 0.000 0.216 14 R C 0.159 176.502 176.300 0.072 0.000 1.080 14 R CA 0.545 56.696 56.100 0.086 0.000 0.996 14 R CB 0.232 30.570 30.300 0.063 0.000 0.902 14 R HN 0.499 nan 8.270 nan 0.000 0.449 15 R N 0.243 120.774 120.500 0.052 0.000 2.673 15 R HA 0.473 4.817 4.340 0.007 0.000 0.281 15 R C -1.224 175.014 176.300 -0.104 0.000 0.991 15 R CA -0.503 55.593 56.100 -0.008 0.000 0.896 15 R CB 2.272 32.571 30.300 -0.001 0.000 1.201 15 R HN -0.052 nan 8.270 nan 0.000 0.457 16 I N 1.527 122.007 120.570 -0.149 0.000 2.474 16 I HA 0.299 4.474 4.170 0.007 0.000 0.294 16 I C -0.264 175.688 176.117 -0.275 0.000 1.005 16 I CA -0.911 60.215 61.300 -0.289 0.000 1.113 16 I CB 2.018 39.848 38.000 -0.284 0.000 1.289 16 I HN 0.570 nan 8.210 nan 0.000 0.436 17 C N 7.470 126.518 119.300 -0.421 0.000 2.347 17 C HA 0.610 5.074 4.460 0.007 0.000 0.353 17 C C 0.016 174.752 174.990 -0.424 0.000 1.273 17 C CA -0.221 58.588 59.018 -0.349 0.000 1.861 17 C CB -0.002 27.528 27.740 -0.350 0.000 2.420 17 C HN 0.535 nan 8.230 nan 0.000 0.542 18 V N 7.505 127.259 119.914 -0.267 0.000 2.384 18 V HA 0.462 4.586 4.120 0.007 0.000 0.287 18 V C -0.503 175.537 176.094 -0.090 0.000 1.020 18 V CA -0.249 61.930 62.300 -0.201 0.000 0.850 18 V CB 0.954 32.737 31.823 -0.067 0.000 0.987 18 V HN 0.719 nan 8.190 nan 0.000 0.436 19 F N 4.469 124.485 119.950 0.110 0.000 2.410 19 F HA 0.736 5.265 4.527 0.003 0.000 0.349 19 F C 0.533 176.383 175.800 0.082 0.000 1.117 19 F CA -0.913 57.143 58.000 0.092 0.000 1.104 19 F CB 1.199 40.238 39.000 0.066 0.000 1.122 19 F HN 0.684 nan 8.300 nan 0.000 0.483 20 C N -0.066 119.385 119.300 0.252 0.000 3.312 20 C HA 0.826 5.290 4.460 0.007 0.000 0.332 20 C C 0.300 175.340 174.990 0.083 0.000 1.340 20 C CA -1.430 57.672 59.018 0.140 0.000 1.265 20 C CB 1.031 28.827 27.740 0.094 0.000 1.563 20 C HN 1.176 nan 8.230 nan 0.000 0.471 21 G N 1.194 109.994 108.800 0.001 0.000 2.321 21 G HA2 0.386 4.351 3.960 0.007 0.000 0.237 21 G HA3 0.386 4.351 3.960 0.007 0.000 0.237 21 G C 0.896 175.794 174.900 -0.003 0.000 1.282 21 G CA 0.485 45.564 45.100 -0.034 0.000 0.886 21 G HN 1.762 nan 8.290 nan 0.000 0.528 22 S N 0.791 116.493 115.700 0.002 0.000 2.489 22 S HA 0.070 4.545 4.470 0.007 0.000 0.228 22 S C 1.223 175.819 174.600 -0.007 0.000 0.995 22 S CA 0.288 58.495 58.200 0.011 0.000 0.934 22 S CB 0.096 63.303 63.200 0.012 0.000 0.771 22 S HN 0.404 nan 8.310 nan 0.000 0.522 23 S N 1.640 117.321 115.700 -0.033 0.000 2.632 23 S HA 0.289 4.764 4.470 0.007 0.000 0.271 23 S C 0.865 175.435 174.600 -0.050 0.000 1.260 23 S CA -0.706 57.468 58.200 -0.042 0.000 1.010 23 S CB 1.123 64.285 63.200 -0.064 0.000 0.965 23 S HN 0.365 nan 8.310 nan 0.000 0.534 24 Q N 0.617 120.400 119.800 -0.030 0.000 2.331 24 Q HA 0.154 4.499 4.340 0.007 0.000 0.203 24 Q C 1.029 177.024 176.000 -0.009 0.000 0.944 24 Q CA 0.558 56.353 55.803 -0.012 0.000 0.892 24 Q CB -0.120 28.625 28.738 0.011 0.000 0.983 24 Q HN 1.011 nan 8.270 nan 0.000 0.482 25 G N 1.089 109.867 108.800 -0.036 0.000 2.758 25 G HA2 -0.266 3.699 3.960 0.007 0.000 0.686 25 G HA3 -0.266 3.699 3.960 0.007 0.000 0.686 25 G C -0.067 174.913 174.900 0.134 0.000 1.389 25 G CA -0.143 44.953 45.100 -0.005 0.000 0.845 25 G HN 0.158 nan 8.290 nan 0.000 0.572 26 K N -0.065 120.450 120.400 0.192 0.000 2.243 26 K HA 0.027 4.351 4.320 0.007 0.000 0.201 26 K C 1.096 177.753 176.600 0.096 0.000 1.051 26 K CA 0.899 57.262 56.287 0.128 0.000 0.970 26 K CB 0.113 32.674 32.500 0.103 0.000 0.755 26 K HN 0.428 nan 8.250 nan 0.000 0.465 27 K N 0.713 121.177 120.400 0.107 0.000 2.159 27 K HA 0.087 4.411 4.320 0.007 0.000 0.266 27 K C 0.964 177.481 176.600 -0.138 0.000 0.975 27 K CA -0.250 55.947 56.287 -0.149 0.000 0.865 27 K CB 1.708 33.908 32.500 -0.499 0.000 1.087 27 K HN -0.054 nan 8.250 nan 0.000 0.446 28 S N 0.408 116.045 115.700 -0.105 0.000 2.447 28 S HA -0.185 4.289 4.470 0.007 0.000 0.233 28 S C 1.829 176.371 174.600 -0.096 0.000 1.006 28 S CA 1.430 59.592 58.200 -0.063 0.000 0.957 28 S CB -0.358 62.816 63.200 -0.044 0.000 0.773 28 S HN 0.662 nan 8.310 nan 0.000 0.507 29 S N 1.035 116.615 115.700 -0.201 0.000 2.383 29 S HA -0.187 4.287 4.470 0.007 0.000 0.229 29 S C 1.625 176.143 174.600 -0.137 0.000 1.030 29 S CA 1.099 59.177 58.200 -0.203 0.000 1.002 29 S CB -1.050 61.983 63.200 -0.279 0.000 0.829 29 S HN 0.558 nan 8.310 nan 0.000 0.467 30 Y N 2.240 122.512 120.300 -0.046 0.000 2.145 30 Y HA -0.035 4.516 4.550 0.002 0.000 0.286 30 Y C 2.931 178.798 175.900 -0.055 0.000 1.145 30 Y CA 1.109 59.166 58.100 -0.073 0.000 1.148 30 Y CB -1.172 37.220 38.460 -0.113 0.000 0.981 30 Y HN 0.336 nan 8.280 nan 0.000 0.507 31 Q N -0.114 119.753 119.800 0.112 0.000 2.079 31 Q HA -0.147 4.197 4.340 0.007 0.000 0.200 31 Q C 1.815 177.833 176.000 0.029 0.000 0.974 31 Q CA 1.546 57.382 55.803 0.054 0.000 0.840 31 Q CB -0.192 28.567 28.738 0.034 0.000 0.898 31 Q HN 0.348 nan 8.270 nan 0.000 0.430 32 D N 0.356 120.765 120.400 0.014 0.000 2.133 32 D HA -0.184 4.461 4.640 0.007 0.000 0.195 32 D C 1.715 178.024 176.300 0.015 0.000 0.997 32 D CA 1.545 55.547 54.000 0.005 0.000 0.840 32 D CB -0.297 40.497 40.800 -0.011 0.000 0.947 32 D HN 0.314 nan 8.370 nan 0.000 0.452 33 A N 0.774 123.612 122.820 0.031 0.000 1.930 33 A HA 0.017 4.341 4.320 0.007 0.000 0.217 33 A C 2.295 179.899 177.584 0.034 0.000 1.175 33 A CA 2.059 54.121 52.037 0.042 0.000 0.627 33 A CB -0.633 18.414 19.000 0.078 0.000 0.815 33 A HN 0.236 nan 8.150 nan 0.000 0.443 34 A N -0.461 122.378 122.820 0.032 0.000 1.898 34 A HA 0.018 4.342 4.320 0.007 0.000 0.216 34 A C 2.212 179.794 177.584 -0.004 0.000 1.181 34 A CA 1.744 53.788 52.037 0.012 0.000 0.620 34 A CB -0.916 18.089 19.000 0.009 0.000 0.819 34 A HN 0.384 nan 8.150 nan 0.000 0.442 35 V N 0.718 120.631 119.914 -0.001 0.000 2.343 35 V HA -0.248 3.877 4.120 0.007 0.000 0.247 35 V C 2.150 178.240 176.094 -0.006 0.000 1.051 35 V CA 2.300 64.595 62.300 -0.007 0.000 1.036 35 V CB -0.889 30.932 31.823 -0.004 0.000 0.654 35 V HN 0.474 nan 8.190 nan 0.000 0.451 36 D N -0.115 120.287 120.400 0.002 0.000 2.144 36 D HA -0.146 4.499 4.640 0.007 0.000 0.199 36 D C 1.927 178.229 176.300 0.003 0.000 0.984 36 D CA 1.062 55.064 54.000 0.004 0.000 0.834 36 D CB -0.296 40.511 40.800 0.011 0.000 0.955 36 D HN 0.343 nan 8.370 nan 0.000 0.465 37 L N 0.755 121.979 121.223 0.002 0.000 2.056 37 L HA 0.027 4.371 4.340 0.007 0.000 0.207 37 L C 2.184 179.044 176.870 -0.017 0.000 1.078 37 L CA 2.018 56.856 54.840 -0.004 0.000 0.749 37 L CB -1.000 41.056 42.059 -0.005 0.000 0.901 37 L HN 0.060 nan 8.230 nan 0.000 0.433 38 G N -0.603 108.181 108.800 -0.027 0.000 2.446 38 G HA2 -0.323 3.642 3.960 0.007 0.000 0.217 38 G HA3 -0.323 3.642 3.960 0.007 0.000 0.217 38 G C 1.424 176.309 174.900 -0.024 0.000 1.168 38 G CA 0.882 45.959 45.100 -0.038 0.000 0.771 38 G HN 0.472 nan 8.290 nan 0.000 0.551 39 N N 0.539 119.230 118.700 -0.015 0.000 2.223 39 N HA -0.068 4.676 4.740 0.007 0.000 0.185 39 N C 2.058 177.566 175.510 -0.003 0.000 1.016 39 N CA 1.255 54.299 53.050 -0.009 0.000 0.863 39 N CB -0.235 38.249 38.487 -0.006 0.000 0.983 39 N HN 0.376 nan 8.380 nan 0.000 0.429 40 E N 1.116 121.316 120.200 0.000 0.000 2.072 40 E HA 0.013 4.367 4.350 0.007 0.000 0.191 40 E C 2.024 178.631 176.600 0.012 0.000 0.985 40 E CA 0.622 57.028 56.400 0.009 0.000 0.801 40 E CB -0.225 29.483 29.700 0.013 0.000 0.750 40 E HN 0.277 nan 8.360 nan 0.000 0.452 41 L N -0.453 120.772 121.223 0.003 0.000 2.017 41 L HA -0.179 4.166 4.340 0.007 0.000 0.208 41 L C 2.431 179.306 176.870 0.008 0.000 1.073 41 L CA 1.122 55.966 54.840 0.006 0.000 0.745 41 L CB -0.779 41.270 42.059 -0.015 0.000 0.894 41 L HN 0.078 nan 8.230 nan 0.000 0.432 42 V N 0.422 120.335 119.914 -0.002 0.000 2.282 42 V HA -0.327 3.798 4.120 0.007 0.000 0.249 42 V C 2.781 178.876 176.094 0.002 0.000 1.057 42 V CA 2.243 64.541 62.300 -0.002 0.000 1.032 42 V CB -0.834 30.982 31.823 -0.011 0.000 0.645 42 V HN 0.673 nan 8.190 nan 0.000 0.447 43 S N 0.464 116.166 115.700 0.004 0.000 2.419 43 S HA -0.181 4.293 4.470 0.007 0.000 0.233 43 S C 1.809 176.416 174.600 0.011 0.000 1.016 43 S CA 1.194 59.398 58.200 0.006 0.000 0.974 43 S CB -0.415 62.789 63.200 0.007 0.000 0.786 43 S HN 0.662 nan 8.310 nan 0.000 0.492 44 R N 0.981 121.492 120.500 0.019 0.000 2.393 44 R HA 0.267 4.611 4.340 0.007 0.000 0.244 44 R C -0.278 176.037 176.300 0.026 0.000 0.920 44 R CA 0.065 56.180 56.100 0.026 0.000 1.076 44 R CB -0.147 30.182 30.300 0.048 0.000 1.119 44 R HN 0.323 nan 8.270 nan 0.000 0.524 45 N N 1.147 119.858 118.700 0.019 0.000 2.735 45 N HA -0.182 4.562 4.740 0.007 0.000 0.248 45 N C -0.767 174.763 175.510 0.032 0.000 1.083 45 N CA 1.051 54.113 53.050 0.019 0.000 0.703 45 N CB -1.296 37.198 38.487 0.011 0.000 1.005 45 N HN 0.329 nan 8.380 nan 0.000 0.550 46 I N 0.224 120.818 120.570 0.039 0.000 2.377 46 I HA 0.239 4.413 4.170 0.007 0.000 0.293 46 I C 0.555 176.689 176.117 0.028 0.000 0.987 46 I CA -0.701 60.629 61.300 0.050 0.000 1.185 46 I CB 1.316 39.360 38.000 0.072 0.000 1.341 46 I HN -0.160 nan 8.210 nan 0.000 0.455 47 D N 4.586 125.005 120.400 0.033 0.000 2.387 47 D HA 0.392 5.036 4.640 0.007 0.000 0.251 47 D C -0.585 175.707 176.300 -0.014 0.000 1.141 47 D CA -0.276 53.740 54.000 0.026 0.000 0.987 47 D CB 1.774 42.614 40.800 0.066 0.000 1.116 47 D HN 0.132 nan 8.370 nan 0.000 0.491 48 L N 0.917 122.118 121.223 -0.037 0.000 2.307 48 L HA 0.384 4.728 4.340 0.007 0.000 0.284 48 L C -1.103 175.756 176.870 -0.019 0.000 1.023 48 L CA -0.543 54.262 54.840 -0.058 0.000 0.810 48 L CB 1.665 43.660 42.059 -0.106 0.000 1.231 48 L HN 0.057 nan 8.230 nan 0.000 0.423 49 V N 6.429 126.343 119.914 -0.001 0.000 2.513 49 V HA 0.585 4.710 4.120 0.007 0.000 0.299 49 V C -0.609 175.590 176.094 0.176 0.000 1.035 49 V CA -0.391 61.953 62.300 0.074 0.000 0.889 49 V CB 1.204 33.048 31.823 0.035 0.000 0.988 49 V HN 0.853 nan 8.190 nan 0.000 0.440 50 Y N 1.053 121.342 120.300 -0.017 0.000 2.744 50 Y HA 0.723 5.270 4.550 -0.004 0.000 0.330 50 Y C 0.902 176.838 175.900 0.060 0.000 1.263 50 Y CA -0.663 57.447 58.100 0.016 0.000 1.065 50 Y CB 1.652 40.109 38.460 -0.004 0.000 1.306 50 Y HN 0.529 nan 8.280 nan 0.000 0.459 51 G N -0.266 108.374 108.800 -0.266 0.000 3.181 51 G HA2 0.367 4.331 3.960 0.007 0.000 0.219 51 G HA3 0.367 4.331 3.960 0.007 0.000 0.219 51 G C 1.009 175.588 174.900 -0.534 0.000 1.182 51 G CA -0.017 44.923 45.100 -0.265 0.000 0.791 51 G HN 1.983 nan 8.290 nan 0.000 0.537 52 G N -1.056 106.933 108.800 -1.352 0.000 2.176 52 G HA2 -0.067 3.898 3.960 0.007 0.000 0.253 52 G HA3 -0.067 3.898 3.960 0.007 0.000 0.253 52 G C 0.912 175.622 174.900 -0.317 0.000 0.979 52 G CA 0.250 44.800 45.100 -0.915 0.000 0.641 52 G HN 1.169 nan 8.290 nan 0.000 0.530 53 G N 0.123 108.863 108.800 -0.100 0.000 2.562 53 G HA2 0.468 4.432 3.960 0.007 0.000 0.233 53 G HA3 0.468 4.432 3.960 0.007 0.000 0.233 53 G C 1.093 176.117 174.900 0.207 0.000 1.266 53 G CA 0.995 46.162 45.100 0.111 0.000 0.852 53 G HN 1.565 nan 8.290 nan 0.000 0.581 54 S N 0.208 115.972 115.700 0.107 0.000 2.554 54 S HA 0.265 4.740 4.470 0.007 0.000 0.226 54 S C 0.738 175.371 174.600 0.055 0.000 0.980 54 S CA -0.225 58.025 58.200 0.083 0.000 0.939 54 S CB -0.550 62.676 63.200 0.045 0.000 0.832 54 S HN 0.735 nan 8.310 nan 0.000 0.486 55 I N -2.310 118.294 120.570 0.056 0.000 2.863 55 I HA 0.882 5.056 4.170 0.007 0.000 0.311 55 I C 0.943 177.082 176.117 0.036 0.000 1.026 55 I CA -0.471 60.850 61.300 0.035 0.000 1.077 55 I CB 0.968 38.982 38.000 0.023 0.000 1.262 55 I HN 0.267 nan 8.210 nan 0.000 0.461 56 G N 2.894 111.706 108.800 0.020 0.000 2.575 56 G HA2 -0.215 3.750 3.960 0.007 0.000 0.267 56 G HA3 -0.215 3.750 3.960 0.007 0.000 0.267 56 G C -0.112 174.796 174.900 0.014 0.000 1.264 56 G CA 0.111 45.217 45.100 0.010 0.000 0.935 56 G HN 0.842 nan 8.290 nan 0.000 0.568 60 L N 0.849 122.058 121.223 -0.023 0.000 2.027 60 L HA 0.022 4.366 4.340 0.007 0.000 0.206 60 L C 2.765 179.598 176.870 -0.062 0.000 1.074 60 L CA 1.551 56.373 54.840 -0.031 0.000 0.745 60 L CB -0.569 41.483 42.059 -0.010 0.000 0.898 60 L HN 0.184 nan 8.230 nan 0.000 0.433 61 V N -0.249 119.615 119.914 -0.083 0.000 2.407 61 V HA -0.259 3.866 4.120 0.007 0.000 0.248 61 V C 2.705 178.679 176.094 -0.201 0.000 1.055 61 V CA 2.271 64.502 62.300 -0.116 0.000 1.049 61 V CB -0.066 31.700 31.823 -0.095 0.000 0.662 61 V HN 0.689 nan 8.190 nan 0.000 0.455 62 S N -0.634 114.862 115.700 -0.339 0.000 2.371 62 S HA -0.267 4.207 4.470 0.007 0.000 0.224 62 S C 1.976 176.457 174.600 -0.197 0.000 1.029 62 S CA 1.502 59.422 58.200 -0.466 0.000 0.978 62 S CB -0.620 62.015 63.200 -0.942 0.000 0.833 62 S HN 0.631 nan 8.310 nan 0.000 0.466 63 Q N 2.136 121.862 119.800 -0.123 0.000 2.084 63 Q HA 0.067 4.412 4.340 0.007 0.000 0.202 63 Q C 2.201 178.208 176.000 0.011 0.000 0.978 63 Q CA 1.879 57.668 55.803 -0.024 0.000 0.844 63 Q CB -1.006 27.722 28.738 -0.018 0.000 0.898 63 Q HN 0.661 nan 8.270 nan 0.000 0.426 64 A N -0.614 122.190 122.820 -0.027 0.000 1.883 64 A HA -0.172 4.153 4.320 0.007 0.000 0.217 64 A C 2.273 179.846 177.584 -0.018 0.000 1.186 64 A CA 1.836 53.861 52.037 -0.020 0.000 0.624 64 A CB -0.934 18.048 19.000 -0.030 0.000 0.822 64 A HN 0.292 nan 8.150 nan 0.000 0.444 65 V N -0.403 119.489 119.914 -0.036 0.000 2.358 65 V HA -0.249 3.875 4.120 0.007 0.000 0.246 65 V C 2.473 178.570 176.094 0.005 0.000 1.047 65 V CA 2.064 64.346 62.300 -0.031 0.000 1.035 65 V CB -0.980 30.804 31.823 -0.066 0.000 0.658 65 V HN 0.789 nan 8.190 nan 0.000 0.452 66 H N 0.455 119.487 119.070 -0.063 0.000 2.270 66 H HA -0.190 4.372 4.556 0.010 0.000 0.299 66 H C 2.167 177.486 175.328 -0.015 0.000 1.077 66 H CA 2.169 58.198 56.048 -0.031 0.000 1.294 66 H CB -0.039 29.702 29.762 -0.035 0.000 1.371 66 H HN 0.377 nan 8.280 nan 0.000 0.491 67 D N -0.136 120.251 120.400 -0.022 0.000 2.158 67 D HA -0.127 4.518 4.640 0.007 0.000 0.197 67 D C 2.179 178.427 176.300 -0.086 0.000 0.995 67 D CA 1.309 55.272 54.000 -0.061 0.000 0.846 67 D CB -0.887 39.916 40.800 0.006 0.000 0.941 67 D HN 0.575 nan 8.370 nan 0.000 0.456 68 G N -1.009 107.754 108.800 -0.062 0.000 2.679 68 G HA2 0.155 4.119 3.960 0.007 0.000 0.212 68 G HA3 0.155 4.119 3.960 0.007 0.000 0.212 68 G C 1.234 176.096 174.900 -0.064 0.000 1.137 68 G CA 0.798 45.867 45.100 -0.051 0.000 0.787 68 G HN 0.527 nan 8.290 nan 0.000 0.534 69 G N -1.036 107.700 108.800 -0.106 0.000 2.176 69 G HA2 -0.221 3.743 3.960 0.007 0.000 0.232 69 G HA3 -0.221 3.743 3.960 0.007 0.000 0.232 69 G C 0.577 175.450 174.900 -0.046 0.000 0.986 69 G CA -0.020 45.023 45.100 -0.095 0.000 0.643 69 G HN 0.479 nan 8.290 nan 0.000 0.522 70 R N -0.178 120.309 120.500 -0.021 0.000 2.607 70 R HA 0.622 4.967 4.340 0.007 0.000 0.261 70 R C -0.075 176.285 176.300 0.101 0.000 1.051 70 R CA -0.906 55.214 56.100 0.033 0.000 1.110 70 R CB 0.370 30.685 30.300 0.024 0.000 1.158 70 R HN 0.386 nan 8.270 nan 0.000 0.543 71 H N -0.468 118.609 119.070 0.012 0.000 2.487 71 H HA 0.432 4.993 4.556 0.009 0.000 0.333 71 H C -0.982 174.373 175.328 0.046 0.000 1.114 71 H CA -0.408 55.664 56.048 0.040 0.000 1.310 71 H CB 0.913 30.691 29.762 0.028 0.000 1.462 71 H HN 0.094 nan 8.280 nan 0.000 0.516 72 V N 6.982 126.650 119.914 -0.410 0.000 2.540 72 V HA 0.290 4.415 4.120 0.007 0.000 0.302 72 V C -0.102 175.722 176.094 -0.449 0.000 1.035 72 V CA -0.685 61.435 62.300 -0.300 0.000 0.873 72 V CB 1.457 33.202 31.823 -0.131 0.000 0.992 72 V HN 0.671 nan 8.190 nan 0.000 0.428 73 I N 4.171 124.620 120.570 -0.201 0.000 2.354 73 I HA 0.542 4.717 4.170 0.007 0.000 0.286 73 I C 0.751 176.931 176.117 0.104 0.000 1.007 73 I CA -0.243 61.007 61.300 -0.083 0.000 1.167 73 I CB 1.627 39.588 38.000 -0.065 0.000 1.320 73 I HN 0.710 nan 8.210 nan 0.000 0.458 74 G N 7.444 116.288 108.800 0.074 0.000 2.332 74 G HA2 0.722 4.686 3.960 0.007 0.000 0.310 74 G HA3 0.722 4.686 3.960 0.007 0.000 0.310 74 G C -0.570 174.240 174.900 -0.150 0.000 1.123 74 G CA -0.408 44.575 45.100 -0.194 0.000 0.873 74 G HN 0.515 nan 8.290 nan 0.000 0.460 75 I N 3.122 123.591 120.570 -0.168 0.000 2.418 75 I HA 0.417 4.591 4.170 0.007 0.000 0.287 75 I C -0.168 175.903 176.117 -0.076 0.000 1.008 75 I CA -0.735 60.529 61.300 -0.060 0.000 1.104 75 I CB 1.694 39.708 38.000 0.022 0.000 1.264 75 I HN 0.473 nan 8.210 nan 0.000 0.438 76 I N 4.270 124.809 120.570 -0.052 0.000 2.785 76 I HA 0.706 4.880 4.170 0.007 0.000 0.302 76 I C -2.840 173.266 176.117 -0.017 0.000 1.069 76 I CA -2.720 58.550 61.300 -0.049 0.000 1.045 76 I CB 2.122 40.085 38.000 -0.062 0.000 1.236 76 I HN 0.160 nan 8.210 nan 0.000 0.429 77 P HA 0.155 nan 4.420 nan 0.000 0.271 77 P C -0.115 177.181 177.300 -0.007 0.000 1.216 77 P CA -0.375 62.722 63.100 -0.005 0.000 0.776 77 P CB 0.871 32.565 31.700 -0.011 0.000 0.881 78 K N 1.171 121.571 120.400 -0.001 0.000 2.280 78 K HA -0.124 4.200 4.320 0.007 0.000 0.202 78 K C 1.562 178.160 176.600 -0.004 0.000 1.047 78 K CA 1.677 57.963 56.287 -0.000 0.000 0.942 78 K CB -0.347 32.156 32.500 0.005 0.000 0.739 78 K HN 0.619 nan 8.250 nan 0.000 0.457 79 T N -0.133 114.417 114.554 -0.006 0.000 2.622 79 T HA -0.150 4.204 4.350 0.007 0.000 0.266 79 T C 1.227 175.922 174.700 -0.009 0.000 1.047 79 T CA 1.151 63.246 62.100 -0.008 0.000 1.159 79 T CB -0.647 68.215 68.868 -0.011 0.000 0.863 79 T HN 0.147 nan 8.240 nan 0.000 0.422 91 G N 1.904 110.610 108.800 -0.157 0.000 2.796 91 G HA2 -0.020 3.945 3.960 0.007 0.000 0.571 91 G HA3 -0.020 3.945 3.960 0.007 0.000 0.571 91 G C -0.365 174.559 174.900 0.039 0.000 1.370 91 G CA 0.338 45.437 45.100 -0.002 0.000 0.856 91 G HN 2.065 nan 8.290 nan 0.000 0.538 92 E N -1.037 119.190 120.200 0.045 0.000 2.344 92 E HA 0.419 4.774 4.350 0.007 0.000 0.270 92 E C 0.151 176.770 176.600 0.032 0.000 1.021 92 E CA -0.552 55.897 56.400 0.081 0.000 0.887 92 E CB 0.722 30.506 29.700 0.140 0.000 0.997 92 E HN 0.565 nan 8.360 nan 0.000 0.429 93 V N 6.210 126.141 119.914 0.028 0.000 2.370 93 V HA 0.343 4.467 4.120 0.007 0.000 0.283 93 V C -0.073 176.025 176.094 0.006 0.000 1.023 93 V CA -0.566 61.737 62.300 0.006 0.000 0.857 93 V CB 1.261 33.085 31.823 0.001 0.000 0.985 93 V HN 0.670 nan 8.190 nan 0.000 0.443 94 R N 3.615 124.112 120.500 -0.004 0.000 2.310 94 R HA 0.737 5.081 4.340 0.007 0.000 0.324 94 R C -0.342 175.959 176.300 0.003 0.000 0.955 94 R CA -0.403 55.701 56.100 0.006 0.000 0.830 94 R CB 1.889 32.198 30.300 0.014 0.000 1.154 94 R HN 0.761 nan 8.270 nan 0.000 0.458 95 A N 3.516 126.340 122.820 0.007 0.000 2.260 95 A HA 0.544 4.869 4.320 0.007 0.000 0.308 95 A C 0.196 177.790 177.584 0.017 0.000 1.254 95 A CA -0.617 51.423 52.037 0.006 0.000 0.874 95 A CB 0.712 19.713 19.000 0.002 0.000 1.153 95 A HN 0.562 nan 8.150 nan 0.000 0.527 96 V N -0.428 119.499 119.914 0.021 0.000 3.113 96 V HA 0.835 4.960 4.120 0.007 0.000 0.316 96 V C 1.193 177.303 176.094 0.027 0.000 1.125 96 V CA -0.142 62.178 62.300 0.033 0.000 1.026 96 V CB 0.903 32.756 31.823 0.050 0.000 1.080 96 V HN 1.314 nan 8.190 nan 0.000 0.444 97 A N 1.603 124.442 122.820 0.030 0.000 1.869 97 A HA -0.032 4.293 4.320 0.007 0.000 0.218 97 A C 0.849 178.444 177.584 0.019 0.000 1.203 97 A CA 2.533 54.585 52.037 0.024 0.000 0.638 97 A CB -1.036 17.981 19.000 0.028 0.000 0.831 97 A HN 1.360 nan 8.150 nan 0.000 0.450 101 Q N 1.550 121.456 119.800 0.177 0.000 2.124 101 Q HA -0.091 4.253 4.340 0.007 0.000 0.202 101 Q C 2.104 178.174 176.000 0.116 0.000 0.977 101 Q CA 1.390 57.264 55.803 0.119 0.000 0.850 101 Q CB -0.093 28.696 28.738 0.085 0.000 0.901 101 Q HN 0.401 nan 8.270 nan 0.000 0.429 102 R N 1.158 121.722 120.500 0.107 0.000 2.080 102 R HA -0.162 4.182 4.340 0.007 0.000 0.236 102 R C 2.027 178.414 176.300 0.145 0.000 1.137 102 R CA 1.777 57.939 56.100 0.103 0.000 0.943 102 R CB 0.056 30.397 30.300 0.067 0.000 0.846 102 R HN 0.086 nan 8.270 nan 0.000 0.431 103 K N -0.064 120.435 120.400 0.165 0.000 2.057 103 K HA -0.083 4.242 4.320 0.007 0.000 0.207 103 K C 2.121 178.888 176.600 0.278 0.000 1.049 103 K CA 1.449 57.862 56.287 0.210 0.000 0.931 103 K CB -0.174 32.432 32.500 0.176 0.000 0.714 103 K HN 0.280 nan 8.250 nan 0.000 0.440 104 A N 1.537 124.497 122.820 0.234 0.000 1.902 104 A HA -0.125 4.200 4.320 0.007 0.000 0.217 104 A C 1.077 178.723 177.584 0.105 0.000 1.181 104 A CA 1.132 53.270 52.037 0.168 0.000 0.623 104 A CB -0.198 18.851 19.000 0.081 0.000 0.818 104 A HN 0.137 nan 8.150 nan 0.000 0.443 108 K N 0.007 120.400 120.400 -0.011 0.000 2.103 108 K HA -0.171 4.154 4.320 0.007 0.000 0.207 108 K C 1.050 177.489 176.600 -0.268 0.000 1.048 108 K CA 1.967 58.120 56.287 -0.224 0.000 0.930 108 K CB -0.251 31.978 32.500 -0.452 0.000 0.716 108 K HN 0.772 nan 8.250 nan 0.000 0.444 109 H N -0.794 118.303 119.070 0.045 0.000 2.517 109 H HA 0.201 4.761 4.556 0.007 0.000 0.282 109 H C -0.366 174.942 175.328 -0.033 0.000 1.023 109 H CA -0.593 55.465 56.048 0.017 0.000 1.169 109 H CB 0.726 30.508 29.762 0.033 0.000 1.454 109 H HN -0.053 nan 8.280 nan 0.000 0.556 110 S N -0.334 115.347 115.700 -0.033 0.000 2.600 110 S HA 0.150 4.624 4.470 0.007 0.000 0.300 110 S C 0.100 174.546 174.600 -0.257 0.000 1.087 110 S CA -0.853 57.223 58.200 -0.208 0.000 0.965 110 S CB 1.933 64.856 63.200 -0.462 0.000 1.089 110 S HN 0.282 nan 8.310 nan 0.000 0.496 111 D N 0.425 120.668 120.400 -0.261 0.000 2.417 111 D HA 0.452 5.096 4.640 0.007 0.000 0.207 111 D C 0.333 176.460 176.300 -0.287 0.000 1.075 111 D CA 0.416 54.343 54.000 -0.122 0.000 0.851 111 D CB 0.822 41.706 40.800 0.141 0.000 0.976 111 D HN 0.538 nan 8.370 nan 0.000 0.505 112 A N -0.138 122.280 122.820 -0.670 0.000 2.564 112 A HA 0.662 4.986 4.320 0.007 0.000 0.291 112 A C -1.921 175.107 177.584 -0.926 0.000 1.102 112 A CA -0.673 50.930 52.037 -0.723 0.000 0.660 112 A CB 0.933 19.326 19.000 -1.011 0.000 1.283 112 A HN -0.048 nan 8.150 nan 0.000 0.430 113 F N -0.446 119.339 119.950 -0.274 0.000 2.569 113 F HA 0.731 5.261 4.527 0.005 0.000 0.312 113 F C -0.270 175.376 175.800 -0.257 0.000 1.109 113 F CA -0.343 57.467 58.000 -0.317 0.000 0.919 113 F CB 2.198 41.082 39.000 -0.193 0.000 1.211 113 F HN 0.390 nan 8.300 nan 0.000 0.446 114 I N 2.344 122.832 120.570 -0.136 0.000 2.533 114 I HA 0.645 4.819 4.170 0.007 0.000 0.290 114 I C -0.818 175.292 176.117 -0.013 0.000 1.056 114 I CA -0.933 60.329 61.300 -0.064 0.000 1.057 114 I CB 2.079 40.029 38.000 -0.083 0.000 1.240 114 I HN 0.706 nan 8.210 nan 0.000 0.423 115 A N 7.407 130.274 122.820 0.078 0.000 2.271 115 A HA 0.727 5.052 4.320 0.007 0.000 0.317 115 A C -0.510 177.183 177.584 0.182 0.000 1.245 115 A CA -0.396 51.742 52.037 0.170 0.000 0.857 115 A CB 0.588 19.679 19.000 0.152 0.000 1.175 115 A HN 0.683 nan 8.150 nan 0.000 0.512 116 L N 2.813 124.147 121.223 0.186 0.000 2.479 116 L HA 0.310 4.654 4.340 0.007 0.000 0.248 116 L C -1.855 175.146 176.870 0.218 0.000 1.205 116 L CA -1.914 53.030 54.840 0.173 0.000 0.817 116 L CB 0.529 42.629 42.059 0.068 0.000 1.162 116 L HN 0.414 nan 8.230 nan 0.000 0.486 117 P HA 0.087 nan 4.420 nan 0.000 0.264 117 P C -0.437 176.640 177.300 -0.373 0.000 1.179 117 P CA 0.315 63.030 63.100 -0.642 0.000 0.763 117 P CB 0.483 31.317 31.700 -1.443 0.000 0.806 118 G N 0.522 109.178 108.800 -0.240 0.000 2.488 118 G HA2 0.553 4.517 3.960 0.007 0.000 0.301 118 G HA3 0.553 4.517 3.960 0.007 0.000 0.301 118 G C -0.577 174.329 174.900 0.010 0.000 1.339 118 G CA -0.129 44.917 45.100 -0.090 0.000 0.803 118 G HN 0.622 nan 8.290 nan 0.000 0.482 119 G N -1.558 107.229 108.800 -0.022 0.000 2.773 119 G HA2 0.429 4.393 3.960 0.007 0.000 0.186 119 G HA3 0.429 4.393 3.960 0.007 0.000 0.186 119 G C 0.679 175.571 174.900 -0.014 0.000 1.411 119 G CA -0.023 45.022 45.100 -0.092 0.000 1.054 119 G HN 0.422 nan 8.290 nan 0.000 0.579 120 Y N 0.983 121.281 120.300 -0.003 0.000 2.165 120 Y HA -0.088 4.468 4.550 0.009 0.000 0.286 120 Y C 2.980 178.854 175.900 -0.044 0.000 1.155 120 Y CA 1.304 59.388 58.100 -0.026 0.000 1.164 120 Y CB -0.926 37.511 38.460 -0.038 0.000 0.978 120 Y HN 0.389 nan 8.280 nan 0.000 0.513 121 G N -1.269 107.607 108.800 0.126 0.000 2.404 121 G HA2 -0.222 3.742 3.960 0.007 0.000 0.215 121 G HA3 -0.222 3.742 3.960 0.007 0.000 0.215 121 G C 1.801 176.677 174.900 -0.039 0.000 1.174 121 G CA 1.520 46.635 45.100 0.025 0.000 0.780 121 G HN 0.347 nan 8.290 nan 0.000 0.537 122 T N 1.183 115.741 114.554 0.008 0.000 2.665 122 T HA -0.175 4.180 4.350 0.007 0.000 0.268 122 T C 2.245 176.924 174.700 -0.034 0.000 1.035 122 T CA 1.383 63.494 62.100 0.018 0.000 1.151 122 T CB -0.283 68.663 68.868 0.130 0.000 0.862 122 T HN 0.125 nan 8.240 nan 0.000 0.438 123 L N 1.454 122.701 121.223 0.041 0.000 2.046 123 L HA -0.017 4.328 4.340 0.007 0.000 0.208 123 L C 2.489 179.306 176.870 -0.088 0.000 1.077 123 L CA 1.838 56.698 54.840 0.034 0.000 0.747 123 L CB -0.701 41.427 42.059 0.116 0.000 0.896 123 L HN 0.169 nan 8.230 nan 0.000 0.432 124 E N 0.041 120.178 120.200 -0.105 0.000 2.077 124 E HA -0.266 4.088 4.350 0.007 0.000 0.193 124 E C 1.923 178.326 176.600 -0.329 0.000 0.989 124 E CA 1.811 58.109 56.400 -0.171 0.000 0.800 124 E CB -0.046 29.579 29.700 -0.125 0.000 0.746 124 E HN 0.710 nan 8.360 nan 0.000 0.452 125 E N 0.400 120.316 120.200 -0.473 0.000 2.072 125 E HA -0.179 4.175 4.350 0.007 0.000 0.191 125 E C 2.233 178.259 176.600 -0.957 0.000 0.985 125 E CA 1.050 56.912 56.400 -0.897 0.000 0.801 125 E CB -0.198 28.607 29.700 -1.492 0.000 0.750 125 E HN 0.156 nan 8.360 nan 0.000 0.452 126 L N 0.985 121.824 121.223 -0.639 0.000 2.017 126 L HA -0.175 4.169 4.340 0.007 0.000 0.208 126 L C 2.053 178.770 176.870 -0.255 0.000 1.073 126 L CA 1.617 56.301 54.840 -0.260 0.000 0.745 126 L CB -0.321 41.692 42.059 -0.078 0.000 0.894 126 L HN 0.112 nan 8.230 nan 0.000 0.432 127 L N -0.514 120.563 121.223 -0.243 0.000 2.083 127 L HA -0.219 4.125 4.340 0.007 0.000 0.209 127 L C 2.610 179.290 176.870 -0.316 0.000 1.083 127 L CA 1.612 56.329 54.840 -0.205 0.000 0.752 127 L CB -0.554 41.417 42.059 -0.146 0.000 0.899 127 L HN 0.469 nan 8.230 nan 0.000 0.433 128 E N 0.137 120.051 120.200 -0.477 0.000 2.038 128 E HA -0.229 4.126 4.350 0.007 0.000 0.195 128 E C 2.158 178.144 176.600 -1.023 0.000 1.000 128 E CA 2.061 57.990 56.400 -0.785 0.000 0.803 128 E CB 0.053 29.210 29.700 -0.906 0.000 0.750 128 E HN 0.411 nan 8.360 nan 0.000 0.448 129 V N -0.927 118.501 119.914 -0.812 0.000 2.626 129 V HA -0.165 3.959 4.120 0.007 0.000 0.252 129 V C 2.185 178.231 176.094 -0.080 0.000 1.067 129 V CA 1.298 63.276 62.300 -0.536 0.000 1.081 129 V CB -0.582 30.730 31.823 -0.851 0.000 0.686 129 V HN 0.232 nan 8.190 nan 0.000 0.468 130 I N 1.147 121.629 120.570 -0.147 0.000 2.202 130 I HA -0.176 3.998 4.170 0.007 0.000 0.242 130 I C 2.779 178.874 176.117 -0.036 0.000 1.091 130 I CA 2.023 63.294 61.300 -0.049 0.000 1.368 130 I CB -0.734 37.231 38.000 -0.057 0.000 1.058 130 I HN 0.291 nan 8.210 nan 0.000 0.410 131 T N -0.031 114.469 114.554 -0.090 0.000 2.720 131 T HA -0.197 4.158 4.350 0.007 0.000 0.268 131 T C 1.501 176.272 174.700 0.118 0.000 1.037 131 T CA 1.324 63.412 62.100 -0.020 0.000 1.144 131 T CB -0.341 68.493 68.868 -0.057 0.000 0.864 131 T HN 0.321 nan 8.240 nan 0.000 0.444 132 W N 1.520 122.820 121.300 -0.001 0.000 2.342 132 W HA 0.085 4.750 4.660 0.008 0.000 0.297 132 W C 2.857 179.293 176.519 -0.138 0.000 1.213 132 W CA 0.168 57.527 57.345 0.023 0.000 1.251 132 W CB -1.503 28.074 29.460 0.196 0.000 1.136 132 W HN 0.320 nan 8.180 nan 0.000 0.526 133 A N -0.152 122.607 122.820 -0.102 0.000 1.898 133 A HA -0.242 4.082 4.320 0.007 0.000 0.216 133 A C 2.055 179.573 177.584 -0.111 0.000 1.181 133 A CA 1.860 53.682 52.037 -0.359 0.000 0.620 133 A CB -1.061 17.759 19.000 -0.300 0.000 0.819 133 A HN 0.383 nan 8.150 nan 0.000 0.442 134 Q N -0.308 119.474 119.800 -0.031 0.000 2.096 134 Q HA -0.124 4.221 4.340 0.007 0.000 0.204 134 Q C 1.625 177.632 176.000 0.012 0.000 0.982 134 Q CA 1.507 57.308 55.803 -0.002 0.000 0.850 134 Q CB -0.220 28.526 28.738 0.014 0.000 0.901 134 Q HN 0.674 nan 8.270 nan 0.000 0.422 135 L N -0.667 120.579 121.223 0.038 0.000 2.610 135 L HA 0.120 4.465 4.340 0.007 0.000 0.232 135 L C 1.267 178.146 176.870 0.015 0.000 1.149 135 L CA 0.467 55.331 54.840 0.040 0.000 0.872 135 L CB -0.114 41.992 42.059 0.078 0.000 0.992 135 L HN 0.551 nan 8.230 nan 0.000 0.447 136 G N 0.270 109.065 108.800 -0.008 0.000 2.148 136 G HA2 -0.312 3.652 3.960 0.007 0.000 0.254 136 G HA3 -0.312 3.652 3.960 0.007 0.000 0.254 136 G C 0.807 175.700 174.900 -0.010 0.000 0.981 136 G CA 0.487 45.576 45.100 -0.018 0.000 0.670 136 G HN 0.397 nan 8.290 nan 0.000 0.528 137 I N 0.225 120.796 120.570 0.002 0.000 2.394 137 I HA 0.101 4.276 4.170 0.007 0.000 0.251 137 I C 1.367 177.538 176.117 0.091 0.000 1.136 137 I CA 1.756 63.057 61.300 0.001 0.000 1.425 137 I CB -0.195 37.764 38.000 -0.068 0.000 1.079 137 I HN 0.706 nan 8.210 nan 0.000 0.425 138 H N -3.441 115.679 119.070 0.083 0.000 2.966 138 H HA 0.415 4.976 4.556 0.008 0.000 0.330 138 H C -0.738 174.670 175.328 0.133 0.000 1.292 138 H CA -0.832 55.285 56.048 0.115 0.000 1.127 138 H CB 1.145 31.023 29.762 0.193 0.000 1.863 138 H HN -0.243 nan 8.280 nan 0.000 0.543 139 D N -0.536 120.007 120.400 0.239 0.000 2.540 139 D HA 0.164 4.808 4.640 0.007 0.000 0.229 139 D C -0.643 175.835 176.300 0.297 0.000 1.250 139 D CA -0.221 53.873 54.000 0.156 0.000 0.817 139 D CB 0.385 41.260 40.800 0.126 0.000 1.060 139 D HN 0.438 nan 8.370 nan 0.000 0.508 140 K N 1.292 122.066 120.400 0.623 0.000 2.270 140 K HA 0.344 4.668 4.320 0.007 0.000 0.276 140 K C -2.439 174.410 176.600 0.414 0.000 1.023 140 K CA -1.454 55.111 56.287 0.463 0.000 0.955 140 K CB 0.841 33.585 32.500 0.406 0.000 0.975 140 K HN -0.010 nan 8.250 nan 0.000 0.471 141 P HA 0.025 nan 4.420 nan 0.000 0.269 141 P C -1.093 176.327 177.300 0.200 0.000 1.209 141 P CA -0.281 62.929 63.100 0.184 0.000 0.776 141 P CB 0.655 32.433 31.700 0.130 0.000 0.876 142 V N 2.401 122.422 119.914 0.178 0.000 2.525 142 V HA 0.745 4.870 4.120 0.007 0.000 0.299 142 V C 0.417 176.561 176.094 0.084 0.000 1.034 142 V CA -0.397 62.011 62.300 0.179 0.000 0.863 142 V CB 1.786 33.712 31.823 0.172 0.000 0.999 142 V HN 0.758 nan 8.190 nan 0.000 0.423 143 G N 3.937 112.769 108.800 0.053 0.000 2.563 143 G HA2 0.778 4.742 3.960 0.007 0.000 0.302 143 G HA3 0.778 4.742 3.960 0.007 0.000 0.302 143 G C -1.499 173.399 174.900 -0.003 0.000 1.301 143 G CA -0.734 44.378 45.100 0.020 0.000 0.965 143 G HN 0.565 nan 8.290 nan 0.000 0.480 144 L N 1.561 122.772 121.223 -0.020 0.000 2.313 144 L HA 0.381 4.725 4.340 0.007 0.000 0.283 144 L C -0.720 176.188 176.870 0.063 0.000 1.013 144 L CA -1.032 53.777 54.840 -0.052 0.000 0.816 144 L CB 2.016 43.972 42.059 -0.172 0.000 1.236 144 L HN 0.286 nan 8.230 nan 0.000 0.419 145 L N 4.449 125.749 121.223 0.128 0.000 2.302 145 L HA 0.261 4.605 4.340 0.007 0.000 0.285 145 L C 0.127 177.165 176.870 0.280 0.000 1.090 145 L CA 0.106 55.044 54.840 0.163 0.000 0.866 145 L CB -0.134 41.998 42.059 0.122 0.000 1.244 145 L HN 0.482 nan 8.230 nan 0.000 0.435 146 N N 4.130 122.989 118.700 0.265 0.000 3.298 146 N HA 0.097 4.841 4.740 0.007 0.000 0.292 146 N C -0.911 174.746 175.510 0.246 0.000 1.271 146 N CA -0.267 52.990 53.050 0.345 0.000 1.184 146 N CB -0.023 38.637 38.487 0.288 0.000 1.452 146 N HN 0.325 nan 8.380 nan 0.000 0.534 147 V N 1.836 121.897 119.914 0.245 0.000 2.529 147 V HA 0.048 4.172 4.120 0.007 0.000 0.292 147 V C 0.416 176.637 176.094 0.212 0.000 1.028 147 V CA -0.486 61.932 62.300 0.195 0.000 1.074 147 V CB 0.357 32.316 31.823 0.228 0.000 0.958 147 V HN 0.519 nan 8.190 nan 0.000 0.481 148 D N 3.846 124.311 120.400 0.107 0.000 2.701 148 D HA -0.203 4.442 4.640 0.007 0.000 0.235 148 D C 1.373 177.752 176.300 0.131 0.000 1.155 148 D CA 1.588 55.632 54.000 0.074 0.000 0.649 148 D CB -1.300 39.487 40.800 -0.023 0.000 1.050 148 D HN 1.474 nan 8.370 nan 0.000 0.425 149 G N -0.794 108.093 108.800 0.145 0.000 2.187 149 G HA2 -0.487 3.477 3.960 0.007 0.000 0.261 149 G HA3 -0.487 3.477 3.960 0.007 0.000 0.261 149 G C 0.807 175.790 174.900 0.138 0.000 1.000 149 G CA 0.941 46.122 45.100 0.135 0.000 0.718 149 G HN 0.534 nan 8.290 nan 0.000 0.519 150 Y N -0.127 120.199 120.300 0.043 0.000 2.132 150 Y HA -0.226 4.332 4.550 0.013 0.000 0.280 150 Y C 2.233 178.010 175.900 -0.204 0.000 1.193 150 Y CA 2.632 60.668 58.100 -0.108 0.000 1.157 150 Y CB -0.152 38.159 38.460 -0.248 0.000 0.966 150 Y HN 0.393 nan 8.280 nan 0.000 0.511 151 Y N -0.055 120.300 120.300 0.092 0.000 2.461 151 Y HA 0.055 4.609 4.550 0.007 0.000 0.277 151 Y C 1.750 177.653 175.900 0.005 0.000 1.182 151 Y CA -0.087 58.022 58.100 0.015 0.000 1.276 151 Y CB -0.514 38.018 38.460 0.119 0.000 1.087 151 Y HN 0.177 nan 8.280 nan 0.000 0.519 152 N N -0.387 118.383 118.700 0.116 0.000 2.104 152 N HA -0.164 4.581 4.740 0.007 0.000 0.190 152 N C 1.850 177.404 175.510 0.073 0.000 1.024 152 N CA 1.764 54.869 53.050 0.092 0.000 0.853 152 N CB -0.346 38.178 38.487 0.062 0.000 1.008 152 N HN 0.130 nan 8.380 nan 0.000 0.424 153 S N 0.603 116.321 115.700 0.031 0.000 2.428 153 S HA -0.011 4.464 4.470 0.007 0.000 0.230 153 S C 1.823 176.485 174.600 0.104 0.000 1.014 153 S CA 0.173 58.400 58.200 0.044 0.000 0.957 153 S CB -0.129 63.068 63.200 -0.006 0.000 0.784 153 S HN 0.215 nan 8.310 nan 0.000 0.499 154 L N 1.974 123.268 121.223 0.118 0.000 2.027 154 L HA 0.045 4.390 4.340 0.007 0.000 0.206 154 L C 1.908 178.897 176.870 0.198 0.000 1.074 154 L CA 1.591 56.542 54.840 0.186 0.000 0.745 154 L CB -0.611 41.588 42.059 0.233 0.000 0.898 154 L HN 0.255 nan 8.230 nan 0.000 0.433 155 L N -1.161 120.152 121.223 0.149 0.000 2.012 155 L HA -0.221 4.124 4.340 0.007 0.000 0.210 155 L C 2.505 179.422 176.870 0.079 0.000 1.073 155 L CA 1.518 56.419 54.840 0.101 0.000 0.748 155 L CB -0.849 41.264 42.059 0.090 0.000 0.891 155 L HN 0.231 nan 8.230 nan 0.000 0.431 156 S N -0.391 115.362 115.700 0.090 0.000 2.399 156 S HA -0.191 4.284 4.470 0.007 0.000 0.231 156 S C 1.745 176.394 174.600 0.082 0.000 1.022 156 S CA 1.268 59.510 58.200 0.070 0.000 0.983 156 S CB -0.372 62.871 63.200 0.072 0.000 0.803 156 S HN 0.374 nan 8.310 nan 0.000 0.480 157 F N 2.701 122.663 119.950 0.020 0.000 2.102 157 F HA -0.096 4.435 4.527 0.008 0.000 0.298 157 F C 1.765 177.580 175.800 0.025 0.000 1.105 157 F CA 1.058 59.069 58.000 0.018 0.000 1.239 157 F CB -0.358 38.648 39.000 0.010 0.000 0.991 157 F HN 0.076 nan 8.300 nan 0.000 0.474 158 I N 0.866 121.332 120.570 -0.175 0.000 2.208 158 I HA -0.293 3.882 4.170 0.007 0.000 0.245 158 I C 2.054 178.041 176.117 -0.216 0.000 1.097 158 I CA 1.427 62.583 61.300 -0.240 0.000 1.363 158 I CB -1.598 36.376 38.000 -0.042 0.000 1.051 158 I HN 0.175 nan 8.210 nan 0.000 0.413 159 D N 0.968 121.296 120.400 -0.120 0.000 2.133 159 D HA -0.236 4.408 4.640 0.007 0.000 0.195 159 D C 2.121 178.351 176.300 -0.117 0.000 0.997 159 D CA 1.417 55.365 54.000 -0.086 0.000 0.840 159 D CB -0.138 40.641 40.800 -0.035 0.000 0.947 159 D HN 0.218 nan 8.370 nan 0.000 0.452 160 K N 1.253 121.552 120.400 -0.169 0.000 2.026 160 K HA -0.055 4.269 4.320 0.007 0.000 0.208 160 K C 1.885 178.386 176.600 -0.166 0.000 1.048 160 K CA 1.632 57.831 56.287 -0.147 0.000 0.929 160 K CB -0.613 31.813 32.500 -0.123 0.000 0.713 160 K HN 0.019 nan 8.250 nan 0.000 0.439 161 A N 0.103 122.708 122.820 -0.359 0.000 1.940 161 A HA -0.113 4.211 4.320 0.007 0.000 0.219 161 A C 2.334 179.888 177.584 -0.050 0.000 1.176 161 A CA 1.919 53.841 52.037 -0.192 0.000 0.631 161 A CB -0.767 17.996 19.000 -0.394 0.000 0.814 161 A HN 0.146 nan 8.150 nan 0.000 0.446 162 V N -0.037 119.821 119.914 -0.094 0.000 2.307 162 V HA -0.248 3.876 4.120 0.007 0.000 0.245 162 V C 2.530 178.588 176.094 -0.060 0.000 1.045 162 V CA 2.191 64.454 62.300 -0.061 0.000 1.024 162 V CB -0.686 31.105 31.823 -0.054 0.000 0.651 162 V HN 0.780 nan 8.190 nan 0.000 0.449 163 E N 0.128 120.295 120.200 -0.056 0.000 2.110 163 E HA -0.238 4.117 4.350 0.007 0.000 0.193 163 E C 1.857 178.422 176.600 -0.057 0.000 0.988 163 E CA 1.278 57.651 56.400 -0.046 0.000 0.804 163 E CB 0.039 29.720 29.700 -0.032 0.000 0.745 163 E HN 0.573 nan 8.360 nan 0.000 0.458 164 E N -0.809 119.365 120.200 -0.043 0.000 2.489 164 E HA 0.040 4.394 4.350 0.007 0.000 0.193 164 E C 1.035 177.437 176.600 -0.329 0.000 1.057 164 E CA 0.715 57.065 56.400 -0.083 0.000 0.866 164 E CB 0.742 30.512 29.700 0.117 0.000 0.916 164 E HN 0.459 nan 8.360 nan 0.000 0.500 165 G N 1.061 109.702 108.800 -0.266 0.000 2.132 165 G HA2 -0.282 3.682 3.960 0.007 0.000 0.228 165 G HA3 -0.282 3.682 3.960 0.007 0.000 0.228 165 G C 0.474 175.117 174.900 -0.429 0.000 1.000 165 G CA 0.184 45.084 45.100 -0.332 0.000 0.693 165 G HN 0.276 nan 8.290 nan 0.000 0.515 166 F N -0.014 119.908 119.950 -0.048 0.000 2.746 166 F HA 0.496 5.028 4.527 0.008 0.000 0.297 166 F C 1.397 177.173 175.800 -0.040 0.000 1.113 166 F CA 0.120 58.098 58.000 -0.037 0.000 1.367 166 F CB 0.468 39.449 39.000 -0.032 0.000 1.111 166 F HN 0.163 nan 8.300 nan 0.000 0.590 167 I N -0.198 120.422 120.570 0.083 0.000 2.569 167 I HA 0.201 4.375 4.170 0.007 0.000 0.290 167 I C -0.105 176.008 176.117 -0.007 0.000 1.088 167 I CA -1.027 60.291 61.300 0.032 0.000 1.047 167 I CB 1.989 39.993 38.000 0.006 0.000 1.237 167 I HN -0.152 nan 8.210 nan 0.000 0.421 168 S N 5.095 120.791 115.700 -0.007 0.000 2.592 168 S HA 0.330 4.804 4.470 0.007 0.000 0.271 168 S C -1.953 172.637 174.600 -0.016 0.000 1.326 168 S CA -0.957 57.233 58.200 -0.017 0.000 1.024 168 S CB 1.122 64.315 63.200 -0.011 0.000 0.921 168 S HN 0.392 nan 8.310 nan 0.000 0.527 169 P HA -0.094 nan 4.420 nan 0.000 0.216 169 P C 1.403 178.699 177.300 -0.006 0.000 1.150 169 P CA 1.469 64.561 63.100 -0.014 0.000 0.843 169 P CB -0.332 31.359 31.700 -0.014 0.000 0.787 170 T N -0.728 113.823 114.554 -0.005 0.000 2.746 170 T HA -0.117 4.238 4.350 0.007 0.000 0.267 170 T C 1.899 176.601 174.700 0.002 0.000 1.039 170 T CA 1.623 63.723 62.100 0.000 0.000 1.142 170 T CB -0.870 67.998 68.868 0.001 0.000 0.866 170 T HN 0.080 nan 8.240 nan 0.000 0.444 171 A N 1.549 124.369 122.820 0.000 0.000 1.969 171 A HA -0.035 4.289 4.320 0.007 0.000 0.218 171 A C 2.264 179.849 177.584 0.001 0.000 1.169 171 A CA 1.545 53.583 52.037 0.002 0.000 0.635 171 A CB -0.553 18.449 19.000 0.004 0.000 0.810 171 A HN 0.447 nan 8.150 nan 0.000 0.445 172 R N 0.276 120.774 120.500 -0.003 0.000 2.096 172 R HA -0.160 4.185 4.340 0.007 0.000 0.235 172 R C 1.570 177.873 176.300 0.005 0.000 1.127 172 R CA 1.811 57.909 56.100 -0.004 0.000 0.968 172 R CB -0.308 29.985 30.300 -0.012 0.000 0.861 172 R HN 0.618 nan 8.270 nan 0.000 0.440 173 E N 0.241 120.446 120.200 0.008 0.000 2.472 173 E HA -0.130 4.225 4.350 0.007 0.000 0.200 173 E C 1.742 178.355 176.600 0.022 0.000 1.046 173 E CA 0.656 57.066 56.400 0.016 0.000 0.871 173 E CB -0.041 29.669 29.700 0.016 0.000 0.806 173 E HN 0.481 nan 8.360 nan 0.000 0.533 174 I N 0.999 121.580 120.570 0.019 0.000 2.286 174 I HA -0.205 3.970 4.170 0.007 0.000 0.248 174 I C 1.011 177.149 176.117 0.035 0.000 1.115 174 I CA 0.798 62.115 61.300 0.028 0.000 1.392 174 I CB -0.057 37.953 38.000 0.017 0.000 1.065 174 I HN 0.039 nan 8.210 nan 0.000 0.418 175 I N 1.825 122.408 120.570 0.022 0.000 2.421 175 I HA 0.043 4.217 4.170 0.007 0.000 0.291 175 I C -0.267 175.864 176.117 0.024 0.000 1.089 175 I CA -0.129 61.181 61.300 0.016 0.000 1.354 175 I CB 0.355 38.354 38.000 -0.003 0.000 1.413 175 I HN -0.201 nan 8.210 nan 0.000 0.513 176 V N 5.690 125.623 119.914 0.032 0.000 2.509 176 V HA 0.356 4.480 4.120 0.007 0.000 0.284 176 V C 0.253 176.365 176.094 0.031 0.000 1.047 176 V CA -0.096 62.227 62.300 0.038 0.000 0.952 176 V CB 1.544 33.398 31.823 0.052 0.000 0.988 176 V HN 0.767 nan 8.190 nan 0.000 0.469 177 S N 2.491 118.215 115.700 0.040 0.000 2.541 177 S HA 0.912 5.386 4.470 0.007 0.000 0.280 177 S C -0.732 173.905 174.600 0.061 0.000 1.112 177 S CA 0.119 58.348 58.200 0.049 0.000 0.925 177 S CB 1.696 64.929 63.200 0.055 0.000 1.067 177 S HN 1.275 nan 8.310 nan 0.000 0.479 178 A N 3.822 126.687 122.820 0.074 0.000 2.612 178 A HA 0.800 5.125 4.320 0.007 0.000 0.293 178 A C -2.684 174.954 177.584 0.089 0.000 1.075 178 A CA -1.128 50.953 52.037 0.073 0.000 0.680 178 A CB 1.289 20.325 19.000 0.059 0.000 1.279 178 A HN 0.526 nan 8.150 nan 0.000 0.411 179 P HA 0.079 nan 4.420 nan 0.000 0.245 179 P C 0.476 177.820 177.300 0.073 0.000 1.206 179 P CA 1.203 64.354 63.100 0.086 0.000 0.781 179 P CB 0.182 31.923 31.700 0.069 0.000 0.994 180 T N -5.535 109.056 114.554 0.061 0.000 2.896 180 T HA 0.686 5.041 4.350 0.007 0.000 0.297 180 T C 1.105 175.834 174.700 0.048 0.000 1.108 180 T CA -0.240 61.891 62.100 0.050 0.000 1.004 180 T CB 1.788 70.678 68.868 0.037 0.000 1.159 180 T HN -0.122 nan 8.240 nan 0.000 0.499 181 A N 1.359 124.203 122.820 0.040 0.000 1.877 181 A HA -0.020 4.304 4.320 0.007 0.000 0.216 181 A C 2.240 179.844 177.584 0.034 0.000 1.186 181 A CA 2.089 54.147 52.037 0.034 0.000 0.620 181 A CB -0.993 18.021 19.000 0.024 0.000 0.822 181 A HN 0.999 nan 8.150 nan 0.000 0.443 182 K N -0.200 120.218 120.400 0.031 0.000 2.020 182 K HA -0.257 4.068 4.320 0.007 0.000 0.212 182 K C 1.953 178.576 176.600 0.038 0.000 1.050 182 K CA 2.067 58.374 56.287 0.032 0.000 0.929 182 K CB -0.261 32.254 32.500 0.026 0.000 0.714 182 K HN 0.593 nan 8.250 nan 0.000 0.443 183 E N 0.320 120.543 120.200 0.038 0.000 2.070 183 E HA -0.232 4.123 4.350 0.007 0.000 0.197 183 E C 1.975 178.605 176.600 0.049 0.000 1.004 183 E CA 1.487 57.912 56.400 0.042 0.000 0.805 183 E CB -0.169 29.555 29.700 0.041 0.000 0.744 183 E HN 0.236 nan 8.360 nan 0.000 0.451 184 L N 0.398 121.651 121.223 0.050 0.000 2.017 184 L HA -0.147 4.197 4.340 0.007 0.000 0.208 184 L C 2.149 179.054 176.870 0.059 0.000 1.073 184 L CA 1.444 56.315 54.840 0.051 0.000 0.745 184 L CB -0.365 41.721 42.059 0.045 0.000 0.894 184 L HN -0.019 nan 8.230 nan 0.000 0.432 185 V N -0.227 119.722 119.914 0.060 0.000 2.407 185 V HA -0.283 3.842 4.120 0.007 0.000 0.248 185 V C 2.599 178.769 176.094 0.127 0.000 1.055 185 V CA 1.920 64.275 62.300 0.093 0.000 1.049 185 V CB -0.793 31.081 31.823 0.085 0.000 0.662 185 V HN 0.457 nan 8.190 nan 0.000 0.455 186 K N 0.208 120.659 120.400 0.086 0.000 2.026 186 K HA -0.199 4.125 4.320 0.007 0.000 0.208 186 K C 2.273 178.923 176.600 0.084 0.000 1.048 186 K CA 1.560 57.892 56.287 0.075 0.000 0.929 186 K CB -0.230 32.301 32.500 0.051 0.000 0.713 186 K HN 0.405 nan 8.250 nan 0.000 0.439 187 K N 0.798 121.246 120.400 0.080 0.000 2.147 187 K HA -0.082 4.242 4.320 0.007 0.000 0.205 187 K C 2.075 178.743 176.600 0.113 0.000 1.049 187 K CA 0.977 57.312 56.287 0.080 0.000 0.936 187 K CB -0.063 32.477 32.500 0.065 0.000 0.722 187 K HN 0.081 nan 8.250 nan 0.000 0.446 188 L N 0.976 122.288 121.223 0.148 0.000 2.093 188 L HA -0.159 4.186 4.340 0.007 0.000 0.208 188 L C 2.256 179.362 176.870 0.393 0.000 1.085 188 L CA 0.934 55.909 54.840 0.226 0.000 0.755 188 L CB -0.374 41.765 42.059 0.134 0.000 0.904 188 L HN 0.158 nan 8.230 nan 0.000 0.435 189 E N 0.352 120.746 120.200 0.324 0.000 2.130 189 E HA -0.137 4.217 4.350 0.007 0.000 0.196 189 E C 0.288 176.917 176.600 0.048 0.000 0.998 189 E CA 0.752 57.202 56.400 0.084 0.000 0.806 189 E CB 0.009 29.710 29.700 0.001 0.000 0.738 189 E HN 0.470 nan 8.360 nan 0.000 0.459 190 E N 0.000 120.249 120.200 0.081 0.000 2.725 190 E HA 0.000 4.354 4.350 0.007 0.000 0.291 190 E CA 0.000 56.441 56.400 0.068 0.000 0.976 190 E CB 0.000 29.747 29.700 0.078 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440