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 3mbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.173 176.300 -0.212 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.211 0.000 0.988 1 M CB 0.000 32.638 32.600 0.062 0.000 1.302 2 D N 1.470 121.699 120.400 -0.285 0.000 2.619 2 D HA 0.318 4.958 4.640 -0.001 0.000 0.224 2 D C -0.641 175.593 176.300 -0.109 0.000 1.133 2 D CA 0.123 54.053 54.000 -0.116 0.000 1.017 2 D CB -0.170 40.583 40.800 -0.078 0.000 1.077 2 D HN 0.000 nan 8.370 nan 0.000 0.503 3 F N 1.911 121.909 119.950 0.080 0.000 2.410 3 F HA 0.433 4.959 4.527 -0.001 0.000 0.334 3 F C 1.303 177.154 175.800 0.085 0.000 1.134 3 F CA -0.114 57.936 58.000 0.083 0.000 1.227 3 F CB 0.778 39.808 39.000 0.050 0.000 1.194 3 F HN -0.074 nan 8.300 nan 0.000 0.571 4 R N 2.854 123.517 120.500 0.271 0.000 2.668 4 R HA 0.592 4.932 4.340 -0.001 0.000 0.272 4 R C -1.085 175.264 176.300 0.082 0.000 1.019 4 R CA -0.832 55.347 56.100 0.132 0.000 0.894 4 R CB 2.155 32.478 30.300 0.038 0.000 1.228 4 R HN 0.782 nan 8.270 nan 0.000 0.460 5 I N -2.169 118.426 120.570 0.041 0.000 2.693 5 I HA 0.920 5.090 4.170 -0.001 0.000 0.303 5 I C -0.117 175.995 176.117 -0.007 0.000 1.025 5 I CA -0.882 60.428 61.300 0.017 0.000 1.086 5 I CB 2.571 40.582 38.000 0.017 0.000 1.268 5 I HN 0.563 nan 8.210 nan 0.000 0.440 6 G N 3.305 112.099 108.800 -0.010 0.000 2.642 6 G HA2 0.645 4.604 3.960 -0.001 0.000 0.293 6 G HA3 0.645 4.604 3.960 -0.001 0.000 0.293 6 G C -1.755 173.150 174.900 0.008 0.000 1.341 6 G CA -0.630 44.465 45.100 -0.008 0.000 0.916 6 G HN 0.866 nan 8.290 nan 0.000 0.474 7 Q N -0.781 119.032 119.800 0.022 0.000 2.421 7 Q HA 0.800 5.139 4.340 -0.001 0.000 0.280 7 Q C -0.419 175.618 176.000 0.061 0.000 1.085 7 Q CA -0.872 54.953 55.803 0.037 0.000 0.807 7 Q CB 2.069 30.829 28.738 0.036 0.000 1.405 7 Q HN 1.067 nan 8.270 nan 0.000 0.419 8 G N 0.276 109.124 108.800 0.080 0.000 2.660 8 G HA2 0.584 4.544 3.960 -0.001 0.000 0.294 8 G HA3 0.584 4.544 3.960 -0.001 0.000 0.294 8 G C -2.333 172.671 174.900 0.173 0.000 1.369 8 G CA -0.812 44.357 45.100 0.115 0.000 0.912 8 G HN 0.582 nan 8.290 nan 0.000 0.479 9 Y N 0.627 120.958 120.300 0.051 0.000 2.492 9 Y HA 0.658 5.208 4.550 -0.000 0.000 0.346 9 Y C -1.666 174.277 175.900 0.071 0.000 0.997 9 Y CA -0.966 57.166 58.100 0.053 0.000 1.025 9 Y CB 2.789 41.273 38.460 0.040 0.000 1.263 9 Y HN 0.635 nan 8.280 nan 0.000 0.454 10 D N 3.045 123.016 120.400 -0.714 0.000 2.655 10 D HA 0.559 5.199 4.640 -0.001 0.000 0.229 10 D C -2.040 173.869 176.300 -0.651 0.000 1.229 10 D CA -0.228 53.438 54.000 -0.556 0.000 0.807 10 D CB 2.593 43.349 40.800 -0.074 0.000 1.514 10 D HN 0.526 nan 8.370 nan 0.000 0.444 11 V N 3.250 122.915 119.914 -0.415 0.000 2.888 11 V HA 0.592 4.712 4.120 -0.001 0.000 0.309 11 V C -1.704 174.278 176.094 -0.187 0.000 1.114 11 V CA -0.272 61.916 62.300 -0.187 0.000 0.940 11 V CB 2.045 33.833 31.823 -0.058 0.000 1.021 11 V HN 0.715 nan 8.190 nan 0.000 0.426 12 H N 3.521 122.581 119.070 -0.016 0.000 2.895 12 H HA 0.445 5.000 4.556 -0.001 0.000 0.373 12 H C -0.989 174.349 175.328 0.016 0.000 1.174 12 H CA -0.674 55.377 56.048 0.006 0.000 1.144 12 H CB 2.365 32.131 29.762 0.007 0.000 1.793 12 H HN 0.682 nan 8.280 nan 0.000 0.551 13 Q N 1.145 121.028 119.800 0.138 0.000 2.373 13 Q HA 0.146 4.486 4.340 -0.001 0.000 0.255 13 Q C -0.542 175.521 176.000 0.104 0.000 0.980 13 Q CA -0.499 55.360 55.803 0.093 0.000 0.882 13 Q CB 1.201 29.974 28.738 0.059 0.000 1.249 13 Q HN 0.128 nan 8.270 nan 0.000 0.438 14 L N 3.431 124.712 121.223 0.096 0.000 2.265 14 L HA 0.405 4.745 4.340 -0.001 0.000 0.289 14 L C -0.856 176.062 176.870 0.080 0.000 1.033 14 L CA -0.326 54.574 54.840 0.100 0.000 0.814 14 L CB 1.186 43.322 42.059 0.128 0.000 1.203 14 L HN 0.490 nan 8.230 nan 0.000 0.423 15 V N 3.434 123.386 119.914 0.064 0.000 3.040 15 V HA 0.805 4.925 4.120 -0.001 0.000 0.312 15 V C -2.708 173.397 176.094 0.019 0.000 1.115 15 V CA -2.352 59.971 62.300 0.038 0.000 0.998 15 V CB 1.716 33.560 31.823 0.035 0.000 1.042 15 V HN 0.611 nan 8.190 nan 0.000 0.433 16 P HA 0.404 nan 4.420 nan 0.000 0.272 16 P C 0.837 178.131 177.300 -0.010 0.000 1.223 16 P CA 1.622 64.710 63.100 -0.020 0.000 0.784 16 P CB 0.869 32.555 31.700 -0.023 0.000 0.923 17 G N 0.289 109.078 108.800 -0.018 0.000 2.136 17 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.242 17 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.242 17 G C 0.022 174.919 174.900 -0.005 0.000 0.989 17 G CA -0.356 44.737 45.100 -0.011 0.000 0.682 17 G HN 0.551 nan 8.290 nan 0.000 0.522 18 R N -0.374 120.125 120.500 -0.002 0.000 2.750 18 R HA 0.487 4.827 4.340 -0.001 0.000 0.281 18 R C -2.822 173.477 176.300 -0.001 0.000 0.972 18 R CA -2.000 54.099 56.100 -0.001 0.000 0.912 18 R CB 1.513 31.815 30.300 0.004 0.000 1.187 18 R HN 0.006 nan 8.270 nan 0.000 0.464 19 P HA 0.028 nan 4.420 nan 0.000 0.268 19 P C -0.482 176.808 177.300 -0.016 0.000 1.204 19 P CA -0.404 62.688 63.100 -0.014 0.000 0.768 19 P CB 0.430 32.113 31.700 -0.029 0.000 0.842 20 L N 5.831 127.052 121.223 -0.002 0.000 2.312 20 L HA 0.327 4.667 4.340 -0.001 0.000 0.287 20 L C -0.719 176.102 176.870 -0.081 0.000 1.091 20 L CA 0.254 55.079 54.840 -0.025 0.000 0.846 20 L CB -0.750 41.319 42.059 0.016 0.000 1.219 20 L HN 0.247 nan 8.230 nan 0.000 0.439 21 I N 6.767 127.276 120.570 -0.103 0.000 2.411 21 I HA 0.409 4.579 4.170 -0.001 0.000 0.284 21 I C -0.612 175.418 176.117 -0.144 0.000 1.012 21 I CA -0.329 60.899 61.300 -0.119 0.000 1.119 21 I CB 1.191 39.127 38.000 -0.107 0.000 1.261 21 I HN 0.438 nan 8.210 nan 0.000 0.448 22 I N 4.770 125.257 120.570 -0.138 0.000 2.499 22 I HA 0.420 4.590 4.170 -0.001 0.000 0.288 22 I C 0.898 176.955 176.117 -0.101 0.000 1.048 22 I CA -0.569 60.652 61.300 -0.131 0.000 1.062 22 I CB 2.032 39.958 38.000 -0.122 0.000 1.238 22 I HN 0.825 nan 8.210 nan 0.000 0.426 23 G N 4.033 112.777 108.800 -0.093 0.000 2.249 23 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.273 23 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.273 23 G C 1.012 175.878 174.900 -0.056 0.000 1.036 23 G CA 0.635 45.698 45.100 -0.063 0.000 0.824 23 G HN 1.617 nan 8.290 nan 0.000 0.504 24 G N -3.111 105.646 108.800 -0.071 0.000 2.184 24 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.264 24 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.264 24 G C 0.461 175.328 174.900 -0.056 0.000 0.975 24 G CA 0.641 45.706 45.100 -0.059 0.000 0.642 24 G HN 1.691 nan 8.290 nan 0.000 0.536 25 V N 1.972 121.846 119.914 -0.067 0.000 2.406 25 V HA 0.484 4.603 4.120 -0.001 0.000 0.272 25 V C 0.798 176.825 176.094 -0.112 0.000 1.043 25 V CA 0.105 62.361 62.300 -0.073 0.000 0.915 25 V CB 1.455 33.238 31.823 -0.067 0.000 0.988 25 V HN 0.268 nan 8.190 nan 0.000 0.466 26 T N 7.212 121.712 114.554 -0.090 0.000 2.727 26 T HA 0.464 4.814 4.350 -0.001 0.000 0.295 26 T C 0.002 174.618 174.700 -0.141 0.000 0.915 26 T CA 0.207 62.251 62.100 -0.094 0.000 1.066 26 T CB -0.127 68.709 68.868 -0.054 0.000 0.891 26 T HN 0.376 nan 8.240 nan 0.000 0.516 27 I N 6.075 126.527 120.570 -0.197 0.000 2.336 27 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 27 I C -2.059 174.004 176.117 -0.090 0.000 0.991 27 I CA -2.827 58.290 61.300 -0.305 0.000 1.227 27 I CB 1.534 39.258 38.000 -0.459 0.000 1.366 27 I HN 0.302 nan 8.210 nan 0.000 0.466 28 P HA 0.061 nan 4.420 nan 0.000 0.262 28 P C -1.309 176.094 177.300 0.170 0.000 1.199 28 P CA 0.503 63.643 63.100 0.066 0.000 0.763 28 P CB 0.065 31.813 31.700 0.079 0.000 0.790 29 Y N 1.389 121.673 120.300 -0.026 0.000 2.620 29 Y HA 0.127 4.678 4.550 0.002 0.000 0.331 29 Y C 0.629 176.520 175.900 -0.015 0.000 1.173 29 Y CA -0.850 57.239 58.100 -0.018 0.000 1.076 29 Y CB 1.294 39.737 38.460 -0.028 0.000 1.336 29 Y HN 0.201 nan 8.280 nan 0.000 0.459 30 E N 1.764 121.678 120.200 -0.477 0.000 2.418 30 E HA 0.100 4.449 4.350 -0.001 0.000 0.197 30 E C -0.145 176.285 176.600 -0.284 0.000 1.026 30 E CA 0.854 57.044 56.400 -0.351 0.000 0.862 30 E CB 0.186 29.662 29.700 -0.373 0.000 0.799 30 E HN 0.385 nan 8.360 nan 0.000 0.518 31 R N -1.312 119.000 120.500 -0.313 0.000 2.912 31 R HA 0.763 5.103 4.340 -0.001 0.000 0.262 31 R C -0.069 176.311 176.300 0.133 0.000 1.057 31 R CA -0.606 55.467 56.100 -0.045 0.000 0.981 31 R CB 2.045 32.343 30.300 -0.005 0.000 1.201 31 R HN 0.086 nan 8.270 nan 0.000 0.484 32 G N 0.166 109.021 108.800 0.091 0.000 2.727 32 G HA2 0.499 4.459 3.960 -0.001 0.000 0.289 32 G HA3 0.499 4.459 3.960 -0.001 0.000 0.289 32 G C -1.501 173.425 174.900 0.043 0.000 1.418 32 G CA -0.871 44.270 45.100 0.069 0.000 0.818 32 G HN 0.246 nan 8.290 nan 0.000 0.486 33 L N 0.522 121.743 121.223 -0.004 0.000 2.292 33 L HA 0.433 4.772 4.340 -0.001 0.000 0.284 33 L C -0.349 176.509 176.870 -0.020 0.000 1.065 33 L CA -0.735 54.093 54.840 -0.021 0.000 0.806 33 L CB 1.502 43.491 42.059 -0.118 0.000 1.175 33 L HN 0.337 nan 8.230 nan 0.000 0.431 34 L N 3.269 124.528 121.223 0.059 0.000 2.276 34 L HA 0.791 5.130 4.340 -0.001 0.000 0.286 34 L C 0.172 177.158 176.870 0.193 0.000 1.061 34 L CA 0.541 55.437 54.840 0.093 0.000 0.807 34 L CB 0.942 43.062 42.059 0.101 0.000 1.177 34 L HN 0.641 nan 8.230 nan 0.000 0.429 35 G N 2.304 111.193 108.800 0.148 0.000 2.495 35 G HA2 0.165 4.125 3.960 -0.001 0.000 0.294 35 G HA3 0.165 4.125 3.960 -0.001 0.000 0.294 35 G C -0.478 174.545 174.900 0.206 0.000 1.397 35 G CA -0.071 45.180 45.100 0.251 0.000 0.790 35 G HN 0.684 nan 8.290 nan 0.000 0.486 36 H N 0.030 119.190 119.070 0.150 0.000 2.333 36 H HA 0.120 4.675 4.556 -0.001 0.000 0.302 36 H C 2.152 177.551 175.328 0.118 0.000 1.075 36 H CA 2.409 58.530 56.048 0.122 0.000 1.348 36 H CB 0.000 29.841 29.762 0.132 0.000 1.393 36 H HN 0.575 nan 8.280 nan 0.000 0.509 37 S N -0.009 115.771 115.700 0.134 0.000 2.546 37 S HA -0.033 4.437 4.470 -0.001 0.000 0.265 37 S C 1.262 175.877 174.600 0.025 0.000 1.190 37 S CA -0.121 58.118 58.200 0.065 0.000 1.014 37 S CB 0.281 63.580 63.200 0.165 0.000 1.087 37 S HN 0.549 nan 8.310 nan 0.000 0.525 38 D N -0.461 119.943 120.400 0.007 0.000 2.392 38 D HA 0.107 4.746 4.640 -0.001 0.000 0.228 38 D C 1.066 177.286 176.300 -0.133 0.000 1.003 38 D CA 0.881 54.849 54.000 -0.052 0.000 0.917 38 D CB -0.882 39.884 40.800 -0.056 0.000 0.890 38 D HN 1.306 nan 8.370 nan 0.000 0.532 39 A N -0.059 122.671 122.820 -0.150 0.000 2.905 39 A HA -0.219 4.100 4.320 -0.001 0.000 0.260 39 A C 0.354 177.514 177.584 -0.707 0.000 1.398 39 A CA 0.635 52.370 52.037 -0.504 0.000 0.840 39 A CB -2.516 16.202 19.000 -0.470 0.000 1.059 39 A HN 0.419 nan 8.150 nan 0.000 0.647 40 D N 0.322 120.331 120.400 -0.651 0.000 2.367 40 D HA 0.271 4.911 4.640 -0.001 0.000 0.255 40 D C 1.258 177.134 176.300 -0.706 0.000 1.300 40 D CA 0.924 54.591 54.000 -0.554 0.000 0.959 40 D CB 0.895 41.481 40.800 -0.356 0.000 1.064 40 D HN 0.513 nan 8.370 nan 0.000 0.509 41 V N 5.383 125.061 119.914 -0.392 0.000 2.407 41 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 41 V C 2.123 178.152 176.094 -0.108 0.000 1.055 41 V CA 1.463 63.675 62.300 -0.148 0.000 1.049 41 V CB -0.254 31.570 31.823 0.002 0.000 0.662 41 V HN 0.554 nan 8.190 nan 0.000 0.455 42 L N -0.230 120.919 121.223 -0.124 0.000 2.005 42 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 42 L C 2.201 179.045 176.870 -0.043 0.000 1.072 42 L CA 2.086 56.885 54.840 -0.068 0.000 0.744 42 L CB -0.617 41.403 42.059 -0.066 0.000 0.895 42 L HN 0.292 nan 8.230 nan 0.000 0.433 43 L N -1.104 120.074 121.223 -0.076 0.000 2.083 43 L HA -0.252 4.088 4.340 -0.001 0.000 0.209 43 L C 2.553 179.496 176.870 0.122 0.000 1.083 43 L CA 1.570 56.407 54.840 -0.005 0.000 0.752 43 L CB -1.032 41.014 42.059 -0.022 0.000 0.899 43 L HN 0.463 nan 8.230 nan 0.000 0.433 44 H N -0.305 118.779 119.070 0.022 0.000 2.319 44 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 44 H C 2.390 177.749 175.328 0.051 0.000 1.092 44 H CA 0.819 56.905 56.048 0.063 0.000 1.302 44 H CB 0.040 29.865 29.762 0.105 0.000 1.373 44 H HN 0.413 nan 8.280 nan 0.000 0.497 45 A N 1.237 124.147 122.820 0.150 0.000 1.883 45 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 45 A C 2.437 180.060 177.584 0.065 0.000 1.186 45 A CA 1.515 53.602 52.037 0.083 0.000 0.624 45 A CB -0.747 18.270 19.000 0.029 0.000 0.822 45 A HN 0.312 nan 8.150 nan 0.000 0.444 46 I N -0.549 120.046 120.570 0.042 0.000 2.226 46 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 46 I C 2.575 178.682 176.117 -0.018 0.000 1.100 46 I CA 1.720 63.025 61.300 0.008 0.000 1.374 46 I CB -0.700 37.296 38.000 -0.007 0.000 1.057 46 I HN 0.257 nan 8.210 nan 0.000 0.413 47 T N -0.067 114.488 114.554 0.001 0.000 2.720 47 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 47 T C 1.588 176.262 174.700 -0.042 0.000 1.037 47 T CA 1.646 63.702 62.100 -0.073 0.000 1.144 47 T CB -0.292 68.610 68.868 0.057 0.000 0.864 47 T HN 0.286 nan 8.240 nan 0.000 0.444 48 D N 0.880 121.340 120.400 0.100 0.000 2.117 48 D HA 0.023 4.662 4.640 -0.001 0.000 0.197 48 D C 2.317 178.672 176.300 0.091 0.000 0.987 48 D CA 1.122 55.215 54.000 0.155 0.000 0.829 48 D CB -0.405 40.480 40.800 0.141 0.000 0.961 48 D HN 0.371 nan 8.370 nan 0.000 0.460 49 A N 0.303 123.148 122.820 0.041 0.000 1.933 49 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 49 A C 2.404 179.970 177.584 -0.031 0.000 1.175 49 A CA 0.972 53.017 52.037 0.012 0.000 0.628 49 A CB -0.688 18.316 19.000 0.007 0.000 0.814 49 A HN 0.247 nan 8.150 nan 0.000 0.444 50 L N -2.178 118.990 121.223 -0.091 0.000 2.027 50 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 50 L C 2.462 179.240 176.870 -0.155 0.000 1.074 50 L CA 1.099 55.840 54.840 -0.164 0.000 0.745 50 L CB -0.601 41.302 42.059 -0.260 0.000 0.898 50 L HN 0.321 nan 8.230 nan 0.000 0.433 51 F N 0.596 120.479 119.950 -0.112 0.000 2.126 51 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 51 F C 2.461 178.192 175.800 -0.117 0.000 1.096 51 F CA 1.308 59.222 58.000 -0.144 0.000 1.255 51 F CB -1.433 37.474 39.000 -0.156 0.000 0.997 51 F HN 0.026 nan 8.300 nan 0.000 0.479 52 G N -0.775 108.090 108.800 0.108 0.000 2.404 52 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.215 52 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.215 52 G C 1.921 176.797 174.900 -0.040 0.000 1.174 52 G CA 0.846 45.967 45.100 0.035 0.000 0.780 52 G HN 0.464 nan 8.290 nan 0.000 0.537 53 A N 0.976 123.745 122.820 -0.085 0.000 1.978 53 A HA 0.287 4.606 4.320 -0.001 0.000 0.220 53 A C 2.587 179.948 177.584 -0.371 0.000 1.170 53 A CA 2.135 54.072 52.037 -0.165 0.000 0.636 53 A CB -0.507 18.402 19.000 -0.151 0.000 0.810 53 A HN 0.837 nan 8.150 nan 0.000 0.448 54 A N -1.685 120.875 122.820 -0.433 0.000 2.251 54 A HA 0.504 4.824 4.320 -0.001 0.000 0.209 54 A C 1.391 178.823 177.584 -0.253 0.000 1.187 54 A CA 1.065 52.671 52.037 -0.719 0.000 0.823 54 A CB -0.947 17.785 19.000 -0.447 0.000 0.846 54 A HN 2.005 nan 8.150 nan 0.000 0.486 55 A N -1.073 121.678 122.820 -0.116 0.000 2.687 55 A HA -0.158 4.161 4.320 -0.001 0.000 0.299 55 A C 0.629 178.231 177.584 0.029 0.000 1.497 55 A CA 1.204 53.232 52.037 -0.015 0.000 0.751 55 A CB -2.266 16.740 19.000 0.011 0.000 1.048 55 A HN 0.655 nan 8.150 nan 0.000 0.464 56 L N -1.165 120.091 121.223 0.055 0.000 2.818 56 L HA 0.463 4.802 4.340 -0.001 0.000 0.243 56 L C 1.654 178.534 176.870 0.017 0.000 1.185 56 L CA 0.423 55.313 54.840 0.083 0.000 0.988 56 L CB -0.423 41.742 42.059 0.176 0.000 1.292 56 L HN 1.404 nan 8.230 nan 0.000 0.519 57 G N 1.720 110.511 108.800 -0.016 0.000 2.554 57 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.253 57 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.253 57 G C -0.773 174.087 174.900 -0.067 0.000 1.172 57 G CA 0.129 45.188 45.100 -0.067 0.000 0.950 57 G HN 0.486 nan 8.290 nan 0.000 0.557 58 D N -1.737 118.575 120.400 -0.147 0.000 2.615 58 D HA 0.554 5.194 4.640 -0.001 0.000 0.267 58 D C 0.958 177.166 176.300 -0.153 0.000 1.236 58 D CA -0.113 53.845 54.000 -0.071 0.000 0.839 58 D CB 0.553 41.348 40.800 -0.008 0.000 1.380 58 D HN 0.895 nan 8.370 nan 0.000 0.433 59 I N 0.222 120.811 120.570 0.031 0.000 2.546 59 I HA 0.011 4.180 4.170 -0.001 0.000 0.255 59 I C 1.931 178.001 176.117 -0.078 0.000 1.163 59 I CA 1.484 62.803 61.300 0.031 0.000 1.457 59 I CB -0.246 37.856 38.000 0.170 0.000 1.092 59 I HN 0.635 nan 8.210 nan 0.000 0.434 60 G N 0.684 109.446 108.800 -0.064 0.000 2.450 60 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.220 60 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.220 60 G C 1.785 176.616 174.900 -0.115 0.000 1.130 60 G CA 0.819 45.876 45.100 -0.071 0.000 0.760 60 G HN 0.378 nan 8.290 nan 0.000 0.557 61 R N -0.843 119.549 120.500 -0.180 0.000 2.057 61 R HA 0.012 4.351 4.340 -0.001 0.000 0.224 61 R C 2.315 178.386 176.300 -0.383 0.000 1.136 61 R CA 0.861 56.803 56.100 -0.263 0.000 0.968 61 R CB -0.443 29.662 30.300 -0.325 0.000 0.863 61 R HN 0.415 nan 8.270 nan 0.000 0.433 62 H N -1.031 117.690 119.070 -0.581 0.000 2.357 62 H HA -0.067 4.489 4.556 -0.001 0.000 0.301 62 H C 0.017 174.923 175.328 -0.703 0.000 1.082 62 H CA 1.138 56.682 56.048 -0.839 0.000 1.342 62 H CB 0.239 29.101 29.762 -1.500 0.000 1.389 62 H HN 0.131 nan 8.280 nan 0.000 0.511 63 F N 0.657 120.490 119.950 -0.195 0.000 2.523 63 F HA 0.364 4.891 4.527 -0.000 0.000 0.322 63 F C 0.682 176.201 175.800 -0.469 0.000 1.361 63 F CA -1.074 56.492 58.000 -0.723 0.000 1.151 63 F CB -0.015 38.504 39.000 -0.801 0.000 1.391 63 F HN -0.076 nan 8.300 nan 0.000 0.566 64 S N 0.488 116.205 115.700 0.028 0.000 2.533 64 S HA 0.202 4.672 4.470 -0.001 0.000 0.282 64 S C 1.272 175.947 174.600 0.124 0.000 1.304 64 S CA -0.189 58.059 58.200 0.080 0.000 1.063 64 S CB 0.137 63.395 63.200 0.097 0.000 0.881 64 S HN 0.528 nan 8.310 nan 0.000 0.493 65 D N 1.290 121.691 120.400 0.003 0.000 2.378 65 D HA -0.089 4.550 4.640 -0.001 0.000 0.227 65 D C 1.360 177.404 176.300 -0.425 0.000 1.012 65 D CA 1.257 55.175 54.000 -0.137 0.000 0.905 65 D CB -0.497 40.287 40.800 -0.027 0.000 0.895 65 D HN 0.505 nan 8.370 nan 0.000 0.532 66 T N -4.309 110.130 114.554 -0.192 0.000 3.060 66 T HA -0.001 4.348 4.350 -0.001 0.000 0.249 66 T C 0.463 175.117 174.700 -0.077 0.000 1.079 66 T CA -0.366 61.639 62.100 -0.158 0.000 1.013 66 T CB -0.011 68.819 68.868 -0.065 0.000 0.975 66 T HN -0.033 nan 8.240 nan 0.000 0.518 67 D N 2.852 123.277 120.400 0.041 0.000 2.280 67 D HA 0.254 4.894 4.640 -0.001 0.000 0.243 67 D C -1.511 174.921 176.300 0.221 0.000 1.129 67 D CA -2.519 51.561 54.000 0.135 0.000 0.848 67 D CB 2.185 43.124 40.800 0.232 0.000 1.107 67 D HN 0.006 nan 8.370 nan 0.000 0.471 68 P HA -0.134 nan 4.420 nan 0.000 0.225 68 P C 1.125 178.452 177.300 0.046 0.000 1.148 68 P CA 0.597 63.798 63.100 0.168 0.000 0.779 68 P CB 0.089 31.833 31.700 0.074 0.000 0.780 69 R N -0.768 119.655 120.500 -0.128 0.000 2.189 69 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 69 R C 1.023 177.109 176.300 -0.357 0.000 1.092 69 R CA 1.119 57.026 56.100 -0.322 0.000 0.989 69 R CB -1.034 28.950 30.300 -0.527 0.000 0.876 69 R HN 0.094 nan 8.270 nan 0.000 0.457 70 F N 1.623 121.648 119.950 0.124 0.000 2.693 70 F HA 0.293 4.819 4.527 -0.001 0.000 0.303 70 F C 1.066 176.751 175.800 -0.193 0.000 1.097 70 F CA -0.051 57.988 58.000 0.064 0.000 1.330 70 F CB -0.214 38.906 39.000 0.201 0.000 1.067 70 F HN 0.011 nan 8.300 nan 0.000 0.565 71 K N 0.621 120.863 120.400 -0.264 0.000 2.412 71 K HA 0.460 4.780 4.320 -0.001 0.000 0.284 71 K C 1.380 177.840 176.600 -0.232 0.000 1.046 71 K CA 0.291 56.219 56.287 -0.599 0.000 0.999 71 K CB -0.874 31.421 32.500 -0.341 0.000 0.941 71 K HN 0.724 nan 8.250 nan 0.000 0.474 72 G N 0.409 109.093 108.800 -0.193 0.000 2.166 72 G HA2 0.057 4.016 3.960 -0.001 0.000 0.260 72 G HA3 0.057 4.016 3.960 -0.001 0.000 0.260 72 G C 0.638 175.519 174.900 -0.031 0.000 0.986 72 G CA 0.847 45.899 45.100 -0.080 0.000 0.683 72 G HN 2.193 nan 8.290 nan 0.000 0.527 73 A N 0.093 122.918 122.820 0.008 0.000 2.565 73 A HA 0.385 4.705 4.320 -0.001 0.000 0.237 73 A C 0.711 178.310 177.584 0.026 0.000 1.053 73 A CA 0.783 52.856 52.037 0.060 0.000 0.755 73 A CB 0.274 19.380 19.000 0.177 0.000 0.980 73 A HN 0.583 nan 8.150 nan 0.000 0.506 74 D N 2.515 122.918 120.400 0.006 0.000 2.363 74 D HA 0.119 4.759 4.640 -0.001 0.000 0.263 74 D C 1.001 177.287 176.300 -0.024 0.000 1.258 74 D CA 0.502 54.493 54.000 -0.014 0.000 0.907 74 D CB 0.531 41.319 40.800 -0.020 0.000 1.107 74 D HN 0.338 nan 8.370 nan 0.000 0.495 75 S N 3.723 119.419 115.700 -0.006 0.000 2.474 75 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 75 S C 1.801 176.388 174.600 -0.022 0.000 0.997 75 S CA 0.458 58.670 58.200 0.019 0.000 0.949 75 S CB 0.152 63.394 63.200 0.070 0.000 0.766 75 S HN 0.526 nan 8.310 nan 0.000 0.517 76 R N 1.299 121.777 120.500 -0.036 0.000 2.075 76 R HA 0.045 4.385 4.340 -0.001 0.000 0.232 76 R C 2.635 178.904 176.300 -0.051 0.000 1.126 76 R CA 1.172 57.249 56.100 -0.039 0.000 0.963 76 R CB -0.504 29.776 30.300 -0.033 0.000 0.858 76 R HN 0.388 nan 8.270 nan 0.000 0.435 77 A N 1.589 124.374 122.820 -0.059 0.000 1.908 77 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 77 A C 2.196 179.691 177.584 -0.149 0.000 1.181 77 A CA 1.296 53.289 52.037 -0.073 0.000 0.627 77 A CB -0.610 18.359 19.000 -0.052 0.000 0.818 77 A HN 0.176 nan 8.150 nan 0.000 0.445 78 L N -1.301 119.770 121.223 -0.254 0.000 2.046 78 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 78 L C 2.572 179.322 176.870 -0.200 0.000 1.077 78 L CA 1.208 55.724 54.840 -0.540 0.000 0.747 78 L CB -0.587 41.094 42.059 -0.630 0.000 0.896 78 L HN 0.469 nan 8.230 nan 0.000 0.432 79 L N -0.051 121.121 121.223 -0.084 0.000 2.093 79 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 79 L C 2.711 179.553 176.870 -0.046 0.000 1.085 79 L CA 1.618 56.432 54.840 -0.043 0.000 0.755 79 L CB -0.471 41.568 42.059 -0.032 0.000 0.904 79 L HN 0.066 nan 8.230 nan 0.000 0.435 80 R N -0.688 119.790 120.500 -0.038 0.000 2.092 80 R HA -0.174 4.166 4.340 -0.001 0.000 0.231 80 R C 2.166 178.476 176.300 0.016 0.000 1.119 80 R CA 1.274 57.365 56.100 -0.016 0.000 0.970 80 R CB -0.237 30.056 30.300 -0.012 0.000 0.864 80 R HN 0.369 nan 8.270 nan 0.000 0.440 81 E N 0.692 120.917 120.200 0.042 0.000 2.072 81 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 81 E C 1.934 178.658 176.600 0.206 0.000 0.985 81 E CA 1.210 57.704 56.400 0.156 0.000 0.801 81 E CB -0.458 29.376 29.700 0.224 0.000 0.750 81 E HN 0.302 nan 8.360 nan 0.000 0.452 82 C N 0.375 119.773 119.300 0.163 0.000 2.413 82 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 82 C C 2.793 177.664 174.990 -0.199 0.000 1.228 82 C CA 1.849 60.753 59.018 -0.191 0.000 1.731 82 C CB -1.436 25.954 27.740 -0.582 0.000 2.042 82 C HN 0.544 nan 8.230 nan 0.000 0.468 83 A N 0.892 123.640 122.820 -0.121 0.000 1.940 83 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 83 A C 2.429 180.013 177.584 -0.001 0.000 1.176 83 A CA 2.898 54.895 52.037 -0.067 0.000 0.631 83 A CB -1.150 17.825 19.000 -0.042 0.000 0.814 83 A HN 1.020 nan 8.150 nan 0.000 0.446 84 S N -0.116 115.604 115.700 0.033 0.000 2.368 84 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 84 S C 1.993 176.646 174.600 0.088 0.000 1.029 84 S CA 1.115 59.352 58.200 0.063 0.000 0.988 84 S CB -0.442 62.803 63.200 0.076 0.000 0.838 84 S HN 0.642 nan 8.310 nan 0.000 0.462 85 R N 0.677 121.245 120.500 0.113 0.000 2.092 85 R HA 0.081 4.421 4.340 -0.001 0.000 0.231 85 R C 2.336 178.726 176.300 0.150 0.000 1.119 85 R CA 1.215 57.408 56.100 0.154 0.000 0.970 85 R CB -0.795 29.642 30.300 0.229 0.000 0.864 85 R HN 0.324 nan 8.270 nan 0.000 0.440 86 V N 1.323 121.295 119.914 0.097 0.000 2.295 86 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 86 V C 2.493 178.711 176.094 0.207 0.000 1.049 86 V CA 2.056 64.434 62.300 0.129 0.000 1.024 86 V CB -0.742 31.082 31.823 0.003 0.000 0.648 86 V HN 0.412 nan 8.190 nan 0.000 0.447 87 A N -0.663 122.230 122.820 0.122 0.000 1.902 87 A HA -0.310 4.010 4.320 -0.001 0.000 0.217 87 A C 2.166 179.799 177.584 0.082 0.000 1.181 87 A CA 2.209 54.304 52.037 0.096 0.000 0.623 87 A CB -0.557 18.479 19.000 0.059 0.000 0.818 87 A HN 0.536 nan 8.150 nan 0.000 0.443 88 Q N -0.423 119.432 119.800 0.091 0.000 2.224 88 Q HA 0.063 4.403 4.340 -0.001 0.000 0.203 88 Q C 1.872 177.919 176.000 0.077 0.000 0.970 88 Q CA 1.559 57.407 55.803 0.075 0.000 0.865 88 Q CB -0.506 28.285 28.738 0.087 0.000 0.922 88 Q HN 0.587 nan 8.270 nan 0.000 0.445 89 A N -1.143 121.761 122.820 0.141 0.000 2.168 89 A HA 0.298 4.618 4.320 -0.001 0.000 0.215 89 A C 1.500 179.068 177.584 -0.028 0.000 1.152 89 A CA 1.032 53.169 52.037 0.166 0.000 0.716 89 A CB -0.450 18.781 19.000 0.385 0.000 0.794 89 A HN 0.611 nan 8.150 nan 0.000 0.465 90 G N -2.818 105.936 108.800 -0.078 0.000 2.168 90 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.197 90 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.197 90 G C -0.141 174.512 174.900 -0.411 0.000 0.997 90 G CA -0.157 44.775 45.100 -0.280 0.000 0.658 90 G HN 0.287 nan 8.290 nan 0.000 0.513 91 F N 1.300 121.246 119.950 -0.005 0.000 2.422 91 F HA 0.771 5.298 4.527 -0.000 0.000 0.333 91 F C 0.633 176.425 175.800 -0.013 0.000 1.095 91 F CA -0.310 57.682 58.000 -0.013 0.000 1.038 91 F CB 2.022 41.021 39.000 -0.001 0.000 1.156 91 F HN 0.279 nan 8.300 nan 0.000 0.483 92 A N 3.848 126.759 122.820 0.151 0.000 2.317 92 A HA 0.747 5.066 4.320 -0.001 0.000 0.327 92 A C -0.557 177.094 177.584 0.111 0.000 1.178 92 A CA -0.659 51.434 52.037 0.094 0.000 0.817 92 A CB 0.389 19.416 19.000 0.044 0.000 1.189 92 A HN 0.734 nan 8.150 nan 0.000 0.489 93 I N 2.739 123.356 120.570 0.079 0.000 2.395 93 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 93 I C 1.121 177.282 176.117 0.072 0.000 1.023 93 I CA -0.535 60.805 61.300 0.066 0.000 1.350 93 I CB 1.061 39.079 38.000 0.030 0.000 1.409 93 I HN 0.746 nan 8.210 nan 0.000 0.507 94 R N 4.006 124.561 120.500 0.092 0.000 2.142 94 R HA 0.221 4.561 4.340 -0.001 0.000 0.204 94 R C 0.142 176.477 176.300 0.058 0.000 1.059 94 R CA 0.548 56.707 56.100 0.098 0.000 1.055 94 R CB -0.154 30.247 30.300 0.168 0.000 0.976 94 R HN 0.852 nan 8.270 nan 0.000 0.483 95 N N -0.909 117.817 118.700 0.044 0.000 2.961 95 N HA 0.130 4.870 4.740 -0.001 0.000 0.245 95 N C -1.538 173.979 175.510 0.011 0.000 1.404 95 N CA -0.469 52.594 53.050 0.021 0.000 0.880 95 N CB 1.934 40.428 38.487 0.013 0.000 1.461 95 N HN -0.234 nan 8.380 nan 0.000 0.510 96 V N 0.507 120.423 119.914 0.003 0.000 2.709 96 V HA 0.465 4.585 4.120 -0.001 0.000 0.308 96 V C -1.085 175.007 176.094 -0.002 0.000 1.062 96 V CA -0.470 61.828 62.300 -0.002 0.000 0.901 96 V CB 1.698 33.516 31.823 -0.008 0.000 1.003 96 V HN 0.887 nan 8.190 nan 0.000 0.425 97 D N 2.100 122.499 120.400 -0.001 0.000 2.601 97 D HA 0.857 5.497 4.640 -0.001 0.000 0.230 97 D C -0.770 175.531 176.300 0.002 0.000 1.106 97 D CA -0.002 53.998 54.000 -0.001 0.000 0.873 97 D CB 2.544 43.343 40.800 -0.001 0.000 1.515 97 D HN 0.781 nan 8.370 nan 0.000 0.468 98 S N 0.057 115.758 115.700 0.002 0.000 2.587 98 S HA 0.755 5.225 4.470 -0.001 0.000 0.269 98 S C -1.332 173.271 174.600 0.004 0.000 1.154 98 S CA -0.836 57.366 58.200 0.005 0.000 0.824 98 S CB 1.646 64.846 63.200 -0.000 0.000 1.118 98 S HN 0.313 nan 8.310 nan 0.000 0.462 99 T N 1.397 115.955 114.554 0.007 0.000 2.916 99 T HA 0.609 4.959 4.350 -0.001 0.000 0.298 99 T C -0.851 173.848 174.700 -0.002 0.000 1.031 99 T CA -0.492 61.610 62.100 0.004 0.000 0.993 99 T CB 0.879 69.754 68.868 0.012 0.000 1.045 99 T HN 0.647 nan 8.240 nan 0.000 0.454 100 I N 3.052 123.616 120.570 -0.009 0.000 2.441 100 I HA 0.530 4.699 4.170 -0.001 0.000 0.295 100 I C -0.536 175.573 176.117 -0.013 0.000 0.994 100 I CA -0.918 60.371 61.300 -0.017 0.000 1.144 100 I CB 1.598 39.581 38.000 -0.028 0.000 1.314 100 I HN 0.454 nan 8.210 nan 0.000 0.445 101 I N 5.685 126.248 120.570 -0.011 0.000 2.382 101 I HA 0.723 4.892 4.170 -0.001 0.000 0.286 101 I C -0.214 175.895 176.117 -0.014 0.000 1.002 101 I CA -0.353 60.941 61.300 -0.010 0.000 1.135 101 I CB 1.576 39.574 38.000 -0.002 0.000 1.288 101 I HN 0.661 nan 8.210 nan 0.000 0.448 102 A N 5.105 127.911 122.820 -0.023 0.000 2.517 102 A HA 0.332 4.652 4.320 -0.001 0.000 0.297 102 A C 0.214 177.781 177.584 -0.028 0.000 1.050 102 A CA -0.482 51.538 52.037 -0.027 0.000 0.694 102 A CB 2.099 21.066 19.000 -0.056 0.000 1.277 102 A HN 0.656 nan 8.150 nan 0.000 0.400 103 Q N 0.735 120.527 119.800 -0.014 0.000 2.119 103 Q HA 0.151 4.491 4.340 -0.001 0.000 0.201 103 Q C 0.527 176.518 176.000 -0.015 0.000 0.972 103 Q CA 1.884 57.684 55.803 -0.004 0.000 0.847 103 Q CB 0.150 28.899 28.738 0.018 0.000 0.903 103 Q HN 1.481 nan 8.270 nan 0.000 0.433 104 A N 0.316 123.109 122.820 -0.046 0.000 2.586 104 A HA 0.594 4.914 4.320 -0.001 0.000 0.291 104 A C -2.720 174.656 177.584 -0.346 0.000 1.062 104 A CA -1.083 50.887 52.037 -0.110 0.000 0.666 104 A CB 0.984 19.992 19.000 0.014 0.000 1.281 104 A HN 0.069 nan 8.150 nan 0.000 0.421 105 P HA 0.261 nan 4.420 nan 0.000 0.286 105 P C -0.922 176.288 177.300 -0.151 0.000 1.293 105 P CA -0.295 62.590 63.100 -0.358 0.000 0.770 105 P CB 0.385 31.805 31.700 -0.466 0.000 1.206 106 K N 0.867 121.236 120.400 -0.051 0.000 2.412 106 K HA 0.118 4.437 4.320 -0.001 0.000 0.284 106 K C 1.117 177.739 176.600 0.036 0.000 1.046 106 K CA 0.180 56.461 56.287 -0.012 0.000 0.999 106 K CB -0.099 32.400 32.500 -0.002 0.000 0.941 106 K HN 0.420 nan 8.250 nan 0.000 0.474 107 L N 1.890 123.128 121.223 0.024 0.000 2.416 107 L HA 0.002 4.342 4.340 -0.001 0.000 0.216 107 L C 2.177 179.080 176.870 0.056 0.000 1.098 107 L CA 0.426 55.313 54.840 0.079 0.000 0.840 107 L CB -0.257 41.812 42.059 0.016 0.000 0.981 107 L HN 0.660 nan 8.230 nan 0.000 0.462 108 A N 1.454 124.271 122.820 -0.006 0.000 1.927 108 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 108 A C -0.140 177.390 177.584 -0.090 0.000 1.185 108 A CA 1.907 53.922 52.037 -0.036 0.000 0.639 108 A CB -1.838 17.138 19.000 -0.039 0.000 0.820 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 P HA -0.072 nan 4.420 nan 0.000 0.234 109 P C 0.563 177.595 177.300 -0.447 0.000 1.167 109 P CA 1.045 63.938 63.100 -0.345 0.000 0.763 109 P CB -0.082 31.334 31.700 -0.474 0.000 0.835 110 H N -2.298 116.755 119.070 -0.029 0.000 2.827 110 H HA 0.244 4.800 4.556 -0.000 0.000 0.269 110 H C 1.798 177.108 175.328 -0.030 0.000 1.031 110 H CA -0.172 55.858 56.048 -0.030 0.000 1.202 110 H CB 0.406 30.145 29.762 -0.038 0.000 1.511 110 H HN 0.094 nan 8.280 nan 0.000 0.517 111 I N 1.119 121.720 120.570 0.051 0.000 2.252 111 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 111 I C 1.607 177.732 176.117 0.014 0.000 1.102 111 I CA 1.197 62.513 61.300 0.027 0.000 1.385 111 I CB -0.294 37.709 38.000 0.005 0.000 1.064 111 I HN 0.073 nan 8.210 nan 0.000 0.414 112 D N 1.161 121.563 120.400 0.003 0.000 2.144 112 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 112 D C 2.237 178.541 176.300 0.006 0.000 0.984 112 D CA 1.389 55.388 54.000 -0.001 0.000 0.834 112 D CB 0.025 40.819 40.800 -0.010 0.000 0.955 112 D HN 0.289 nan 8.370 nan 0.000 0.465 113 A N 0.326 123.157 122.820 0.019 0.000 1.930 113 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 113 A C 2.233 179.826 177.584 0.014 0.000 1.175 113 A CA 1.027 53.078 52.037 0.023 0.000 0.627 113 A CB -0.434 18.594 19.000 0.048 0.000 0.815 113 A HN 0.143 nan 8.150 nan 0.000 0.443 114 M N -1.054 118.556 119.600 0.017 0.000 2.086 114 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 114 M C 2.393 178.689 176.300 -0.005 0.000 1.067 114 M CA 1.627 56.927 55.300 -0.000 0.000 1.116 114 M CB -0.385 32.214 32.600 -0.002 0.000 1.348 114 M HN 0.334 nan 8.290 nan 0.000 0.407 115 R N 0.331 120.830 120.500 -0.002 0.000 2.096 115 R HA -0.159 4.181 4.340 -0.001 0.000 0.240 115 R C 2.363 178.661 176.300 -0.005 0.000 1.139 115 R CA 1.733 57.831 56.100 -0.004 0.000 0.952 115 R CB -0.712 29.586 30.300 -0.003 0.000 0.854 115 R HN 0.417 nan 8.270 nan 0.000 0.436 116 A N 1.451 124.269 122.820 -0.003 0.000 1.933 116 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 116 A C 1.755 179.336 177.584 -0.005 0.000 1.175 116 A CA 1.620 53.655 52.037 -0.003 0.000 0.628 116 A CB -0.444 18.555 19.000 -0.001 0.000 0.814 116 A HN 0.269 nan 8.150 nan 0.000 0.444 117 N N 0.097 118.792 118.700 -0.007 0.000 2.142 117 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 117 N C 1.626 177.128 175.510 -0.014 0.000 1.023 117 N CA 1.537 54.580 53.050 -0.012 0.000 0.852 117 N CB -0.458 38.019 38.487 -0.016 0.000 0.998 117 N HN 0.567 nan 8.380 nan 0.000 0.424 118 I N 1.079 121.640 120.570 -0.014 0.000 2.226 118 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 118 I C 2.311 178.421 176.117 -0.013 0.000 1.100 118 I CA 1.006 62.297 61.300 -0.016 0.000 1.374 118 I CB -0.323 37.667 38.000 -0.016 0.000 1.057 118 I HN 0.048 nan 8.210 nan 0.000 0.413 119 A N 0.825 123.640 122.820 -0.009 0.000 1.883 119 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 119 A C 2.548 180.129 177.584 -0.005 0.000 1.186 119 A CA 2.107 54.141 52.037 -0.005 0.000 0.624 119 A CB -0.956 18.043 19.000 -0.003 0.000 0.822 119 A HN 0.440 nan 8.150 nan 0.000 0.444 120 A N -0.194 122.622 122.820 -0.006 0.000 1.902 120 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 120 A C 1.769 179.349 177.584 -0.007 0.000 1.181 120 A CA 1.893 53.926 52.037 -0.005 0.000 0.623 120 A CB -0.558 18.439 19.000 -0.006 0.000 0.818 120 A HN 0.463 nan 8.150 nan 0.000 0.443 121 D N -0.185 120.208 120.400 -0.011 0.000 2.183 121 D HA -0.030 4.609 4.640 -0.001 0.000 0.203 121 D C 1.592 177.884 176.300 -0.014 0.000 0.969 121 D CA 0.837 54.828 54.000 -0.014 0.000 0.842 121 D CB -0.143 40.644 40.800 -0.021 0.000 0.957 121 D HN 0.451 nan 8.370 nan 0.000 0.484 122 L N 0.103 121.318 121.223 -0.014 0.000 2.607 122 L HA 0.061 4.401 4.340 -0.001 0.000 0.228 122 L C 0.089 176.957 176.870 -0.002 0.000 1.123 122 L CA -0.141 54.692 54.840 -0.013 0.000 0.890 122 L CB -0.023 42.026 42.059 -0.016 0.000 1.103 122 L HN -0.109 nan 8.230 nan 0.000 0.468 123 D N 1.441 121.841 120.400 -0.001 0.000 2.697 123 D HA -0.205 4.434 4.640 -0.001 0.000 0.235 123 D C -0.550 175.754 176.300 0.006 0.000 1.167 123 D CA 0.763 54.766 54.000 0.004 0.000 0.656 123 D CB -0.875 39.929 40.800 0.007 0.000 1.025 123 D HN 0.179 nan 8.370 nan 0.000 0.419 124 L N 0.233 121.459 121.223 0.005 0.000 2.333 124 L HA 0.647 4.986 4.340 -0.001 0.000 0.269 124 L C -1.623 175.250 176.870 0.006 0.000 1.010 124 L CA -2.003 52.841 54.840 0.008 0.000 0.818 124 L CB 1.685 43.748 42.059 0.007 0.000 1.306 124 L HN -0.055 nan 8.230 nan 0.000 0.430 125 P HA 0.083 nan 4.420 nan 0.000 0.269 125 P C 0.778 178.080 177.300 0.004 0.000 1.215 125 P CA -0.273 62.830 63.100 0.006 0.000 0.780 125 P CB 0.918 32.622 31.700 0.007 0.000 0.898 126 L N 1.271 122.495 121.223 0.002 0.000 2.129 126 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 126 L C 1.800 178.671 176.870 0.001 0.000 1.087 126 L CA 2.290 57.131 54.840 0.000 0.000 0.757 126 L CB -1.091 40.968 42.059 -0.001 0.000 0.896 126 L HN 0.475 nan 8.230 nan 0.000 0.434 127 D N -0.852 119.549 120.400 0.002 0.000 2.378 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.227 127 D C 1.705 178.007 176.300 0.003 0.000 1.012 127 D CA 0.578 54.579 54.000 0.002 0.000 0.905 127 D CB -0.052 40.750 40.800 0.002 0.000 0.895 127 D HN 0.231 nan 8.370 nan 0.000 0.532 128 R N -0.135 120.368 120.500 0.005 0.000 2.509 128 R HA 0.302 4.642 4.340 -0.001 0.000 0.300 128 R C -0.811 175.491 176.300 0.004 0.000 0.985 128 R CA -0.176 55.928 56.100 0.007 0.000 1.092 128 R CB 1.312 31.620 30.300 0.014 0.000 1.237 128 R HN 0.090 nan 8.270 nan 0.000 0.546 129 V N 0.852 120.766 119.914 0.001 0.000 2.638 129 V HA 0.323 4.443 4.120 -0.001 0.000 0.306 129 V C -0.984 175.108 176.094 -0.003 0.000 1.052 129 V CA -1.049 61.250 62.300 -0.002 0.000 0.885 129 V CB 2.067 33.888 31.823 -0.003 0.000 0.999 129 V HN 0.114 nan 8.190 nan 0.000 0.424 130 N N 2.476 121.174 118.700 -0.004 0.000 2.260 130 N HA 0.773 5.513 4.740 -0.001 0.000 0.293 130 N C -1.639 173.868 175.510 -0.005 0.000 1.058 130 N CA -0.313 52.735 53.050 -0.004 0.000 0.824 130 N CB 2.341 40.825 38.487 -0.004 0.000 1.551 130 N HN 0.395 nan 8.380 nan 0.000 0.475 131 V N 2.608 122.519 119.914 -0.005 0.000 2.638 131 V HA 0.519 4.639 4.120 -0.001 0.000 0.306 131 V C -0.603 175.487 176.094 -0.006 0.000 1.052 131 V CA -0.752 61.544 62.300 -0.006 0.000 0.885 131 V CB 1.758 33.577 31.823 -0.007 0.000 0.999 131 V HN 0.583 nan 8.190 nan 0.000 0.424 132 K N 2.698 123.095 120.400 -0.005 0.000 2.318 132 K HA 0.902 5.222 4.320 -0.001 0.000 0.249 132 K C -0.650 175.946 176.600 -0.007 0.000 0.942 132 K CA -0.638 55.646 56.287 -0.006 0.000 0.808 132 K CB 2.736 35.233 32.500 -0.004 0.000 1.189 132 K HN 0.789 nan 8.250 nan 0.000 0.428 133 A N 2.430 125.245 122.820 -0.008 0.000 2.342 133 A HA 0.669 4.989 4.320 -0.001 0.000 0.323 133 A C -1.018 176.560 177.584 -0.011 0.000 1.125 133 A CA -0.710 51.320 52.037 -0.011 0.000 0.785 133 A CB 0.935 19.928 19.000 -0.011 0.000 1.221 133 A HN 0.469 nan 8.150 nan 0.000 0.463 134 K N 1.044 121.436 120.400 -0.012 0.000 2.502 134 K HA 0.536 4.855 4.320 -0.001 0.000 0.257 134 K C -0.115 176.475 176.600 -0.016 0.000 0.938 134 K CA -0.360 55.919 56.287 -0.012 0.000 0.819 134 K CB 1.978 34.472 32.500 -0.009 0.000 1.333 134 K HN 0.945 nan 8.250 nan 0.000 0.434 135 T N -1.619 112.925 114.554 -0.016 0.000 2.824 135 T HA 0.229 4.578 4.350 -0.001 0.000 0.277 135 T C 0.670 175.357 174.700 -0.023 0.000 0.975 135 T CA -0.282 61.806 62.100 -0.019 0.000 0.966 135 T CB 0.715 69.573 68.868 -0.016 0.000 1.054 135 T HN 0.408 nan 8.240 nan 0.000 0.533 136 N N 0.193 118.874 118.700 -0.030 0.000 2.279 136 N HA 0.100 4.839 4.740 -0.001 0.000 0.226 136 N C -0.305 175.183 175.510 -0.036 0.000 1.126 136 N CA -0.101 52.924 53.050 -0.042 0.000 0.846 136 N CB -0.477 37.967 38.487 -0.072 0.000 1.050 136 N HN 0.618 nan 8.380 nan 0.000 0.502 137 E N 0.901 121.086 120.200 -0.024 0.000 2.328 137 E HA -0.289 4.061 4.350 -0.001 0.000 0.233 137 E C -0.356 176.233 176.600 -0.019 0.000 1.219 137 E CA 0.658 57.047 56.400 -0.018 0.000 0.717 137 E CB -1.237 28.452 29.700 -0.017 0.000 1.210 137 E HN 0.594 nan 8.360 nan 0.000 0.381 138 K N -2.385 118.004 120.400 -0.019 0.000 3.407 138 K HA -0.222 4.097 4.320 -0.001 0.000 0.312 138 K C 0.385 176.972 176.600 -0.022 0.000 1.302 138 K CA 1.173 57.452 56.287 -0.014 0.000 0.931 138 K CB -1.361 31.136 32.500 -0.006 0.000 1.257 138 K HN 0.253 nan 8.250 nan 0.000 0.454 139 L N 1.022 122.221 121.223 -0.040 0.000 2.312 139 L HA 0.478 4.818 4.340 -0.001 0.000 0.281 139 L C 1.306 178.123 176.870 -0.089 0.000 1.070 139 L CA 0.606 55.416 54.840 -0.051 0.000 0.805 139 L CB 1.376 43.404 42.059 -0.052 0.000 1.174 139 L HN 0.393 nan 8.230 nan 0.000 0.434 140 G N 1.982 110.741 108.800 -0.068 0.000 2.698 140 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.233 140 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.233 140 G C 0.179 175.027 174.900 -0.085 0.000 1.352 140 G CA 0.538 45.580 45.100 -0.097 0.000 0.879 140 G HN 0.872 nan 8.290 nan 0.000 0.567 141 Y N -1.201 119.116 120.300 0.029 0.000 2.315 141 Y HA 0.161 4.711 4.550 -0.000 0.000 0.288 141 Y C 2.691 178.611 175.900 0.034 0.000 1.154 141 Y CA 1.704 59.824 58.100 0.032 0.000 1.229 141 Y CB -0.533 37.948 38.460 0.035 0.000 0.980 141 Y HN 0.374 nan 8.280 nan 0.000 0.540 142 L N 0.756 121.797 121.223 -0.303 0.000 2.056 142 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 142 L C 2.829 179.676 176.870 -0.040 0.000 1.078 142 L CA 1.201 55.977 54.840 -0.107 0.000 0.749 142 L CB -1.072 40.873 42.059 -0.191 0.000 0.901 142 L HN 0.485 nan 8.230 nan 0.000 0.433 143 G N -0.306 108.453 108.800 -0.068 0.000 2.448 143 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 143 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 143 G C 1.689 176.596 174.900 0.012 0.000 1.127 143 G CA 0.216 45.301 45.100 -0.025 0.000 0.766 143 G HN 0.287 nan 8.290 nan 0.000 0.552 144 R N -0.101 120.419 120.500 0.033 0.000 2.313 144 R HA 0.185 4.524 4.340 -0.001 0.000 0.199 144 R C 1.647 177.992 176.300 0.075 0.000 0.958 144 R CA 0.421 56.555 56.100 0.057 0.000 1.047 144 R CB 0.101 30.445 30.300 0.074 0.000 0.955 144 R HN 0.340 nan 8.270 nan 0.000 0.481 145 G N 1.639 110.487 108.800 0.080 0.000 2.176 145 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.252 145 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.252 145 G C 0.416 175.387 174.900 0.118 0.000 1.024 145 G CA 0.463 45.621 45.100 0.097 0.000 0.755 145 G HN 0.448 nan 8.290 nan 0.000 0.507 146 E N -0.686 119.601 120.200 0.144 0.000 2.299 146 E HA 0.345 4.695 4.350 -0.001 0.000 0.193 146 E C 1.505 178.189 176.600 0.141 0.000 0.998 146 E CA 0.641 57.124 56.400 0.140 0.000 0.851 146 E CB 0.359 30.154 29.700 0.158 0.000 0.795 146 E HN 0.742 nan 8.360 nan 0.000 0.492 147 G N 0.158 109.068 108.800 0.184 0.000 2.649 147 G HA2 0.584 4.544 3.960 -0.001 0.000 0.290 147 G HA3 0.584 4.544 3.960 -0.001 0.000 0.290 147 G C -1.500 173.487 174.900 0.145 0.000 1.426 147 G CA -0.795 44.404 45.100 0.165 0.000 0.794 147 G HN -0.039 nan 8.290 nan 0.000 0.483 148 I N 0.244 120.880 120.570 0.110 0.000 2.608 148 I HA 0.460 4.630 4.170 -0.001 0.000 0.295 148 I C -0.365 175.784 176.117 0.053 0.000 1.049 148 I CA -0.677 60.660 61.300 0.062 0.000 1.063 148 I CB 2.473 40.482 38.000 0.014 0.000 1.248 148 I HN 0.614 nan 8.210 nan 0.000 0.424 149 E N 4.499 124.714 120.200 0.026 0.000 2.244 149 E HA 0.815 5.165 4.350 -0.001 0.000 0.266 149 E C -1.584 174.986 176.600 -0.050 0.000 0.914 149 E CA -0.719 55.663 56.400 -0.028 0.000 0.794 149 E CB 2.288 32.008 29.700 0.035 0.000 1.210 149 E HN 0.711 nan 8.360 nan 0.000 0.414 150 A N 3.255 126.011 122.820 -0.107 0.000 2.435 150 A HA 0.512 4.832 4.320 -0.001 0.000 0.304 150 A C -1.248 176.311 177.584 -0.041 0.000 1.064 150 A CA -0.674 51.328 52.037 -0.058 0.000 0.727 150 A CB 1.733 20.703 19.000 -0.050 0.000 1.284 150 A HN 0.657 nan 8.150 nan 0.000 0.415 151 Q N -0.133 119.680 119.800 0.021 0.000 2.377 151 Q HA 0.752 5.091 4.340 -0.001 0.000 0.271 151 Q C -0.648 175.378 176.000 0.043 0.000 1.077 151 Q CA -0.795 55.049 55.803 0.067 0.000 0.820 151 Q CB 2.593 31.385 28.738 0.089 0.000 1.347 151 Q HN 1.089 nan 8.270 nan 0.000 0.444 152 A N 0.775 123.626 122.820 0.051 0.000 2.556 152 A HA 0.947 5.267 4.320 -0.001 0.000 0.294 152 A C -1.721 175.881 177.584 0.030 0.000 1.091 152 A CA -0.473 51.583 52.037 0.031 0.000 0.704 152 A CB 1.863 20.878 19.000 0.025 0.000 1.300 152 A HN 0.702 nan 8.150 nan 0.000 0.406 153 A N -0.131 122.699 122.820 0.017 0.000 2.449 153 A HA 0.953 5.273 4.320 -0.001 0.000 0.302 153 A C -0.400 177.185 177.584 0.003 0.000 1.048 153 A CA 0.027 52.071 52.037 0.011 0.000 0.708 153 A CB 1.483 20.488 19.000 0.009 0.000 1.274 153 A HN 2.537 nan 8.150 nan 0.000 0.410 154 A N 0.946 123.766 122.820 -0.001 0.000 2.449 154 A HA 0.729 5.049 4.320 -0.001 0.000 0.302 154 A C -1.523 176.065 177.584 0.006 0.000 1.048 154 A CA -0.423 51.612 52.037 -0.004 0.000 0.708 154 A CB 1.354 20.340 19.000 -0.022 0.000 1.274 154 A HN 1.748 nan 8.150 nan 0.000 0.410 155 L N 3.097 124.336 121.223 0.025 0.000 2.313 155 L HA 0.806 5.146 4.340 -0.001 0.000 0.283 155 L C -0.306 176.628 176.870 0.106 0.000 1.013 155 L CA -0.347 54.533 54.840 0.066 0.000 0.816 155 L CB 1.745 43.838 42.059 0.057 0.000 1.236 155 L HN 1.028 nan 8.230 nan 0.000 0.419 156 V N 3.031 123.029 119.914 0.141 0.000 3.126 156 V HA 0.861 4.981 4.120 -0.001 0.000 0.314 156 V C -1.323 174.924 176.094 0.255 0.000 1.138 156 V CA -0.825 61.575 62.300 0.166 0.000 1.034 156 V CB 1.898 33.763 31.823 0.070 0.000 1.075 156 V HN 0.650 nan 8.190 nan 0.000 0.442 157 V N 1.662 121.694 119.914 0.198 0.000 2.686 157 V HA 0.594 4.714 4.120 -0.001 0.000 0.306 157 V C 0.103 176.225 176.094 0.047 0.000 1.065 157 V CA -0.609 61.689 62.300 -0.004 0.000 0.894 157 V CB 1.726 33.314 31.823 -0.392 0.000 1.004 157 V HN 1.195 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.482 120.500 -0.031 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 158 R CA 0.000 55.894 56.100 -0.343 0.000 0.921 158 R CB 0.000 30.015 30.300 -0.474 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535