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 3f0d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR 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 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.422 32.600 -0.296 0.000 1.302 2 D N 2.298 122.572 120.400 -0.209 0.000 2.631 2 D HA 0.371 5.011 4.640 0.001 0.000 0.227 2 D C -1.066 175.195 176.300 -0.065 0.000 1.146 2 D CA 0.199 54.158 54.000 -0.069 0.000 1.009 2 D CB -0.306 40.473 40.800 -0.035 0.000 1.057 2 D HN 0.193 nan 8.370 nan 0.000 0.509 3 F N 1.974 121.974 119.950 0.082 0.000 2.418 3 F HA 0.402 4.930 4.527 0.001 0.000 0.341 3 F C 1.287 177.131 175.800 0.074 0.000 1.120 3 F CA -0.071 57.977 58.000 0.080 0.000 1.232 3 F CB 0.715 39.744 39.000 0.048 0.000 1.175 3 F HN -0.072 nan 8.300 nan 0.000 0.569 4 R N 3.174 123.824 120.500 0.251 0.000 2.725 4 R HA 0.597 4.938 4.340 0.001 0.000 0.277 4 R C -0.953 175.384 176.300 0.062 0.000 0.987 4 R CA -0.867 55.299 56.100 0.109 0.000 0.901 4 R CB 2.098 32.397 30.300 -0.002 0.000 1.207 4 R HN 0.793 nan 8.270 nan 0.000 0.463 5 I N -2.149 118.438 120.570 0.028 0.000 2.693 5 I HA 0.918 5.089 4.170 0.001 0.000 0.303 5 I C -0.108 176.003 176.117 -0.011 0.000 1.025 5 I CA -0.851 60.454 61.300 0.008 0.000 1.086 5 I CB 2.582 40.589 38.000 0.010 0.000 1.268 5 I HN 0.544 nan 8.210 nan 0.000 0.440 6 G N 3.510 112.303 108.800 -0.012 0.000 2.619 6 G HA2 0.644 4.605 3.960 0.001 0.000 0.296 6 G HA3 0.644 4.605 3.960 0.001 0.000 0.296 6 G C -1.768 173.138 174.900 0.010 0.000 1.334 6 G CA -0.652 44.445 45.100 -0.006 0.000 0.934 6 G HN 0.860 nan 8.290 nan 0.000 0.476 7 Q N -0.602 119.214 119.800 0.026 0.000 2.389 7 Q HA 0.779 5.119 4.340 0.001 0.000 0.277 7 Q C -0.426 175.614 176.000 0.067 0.000 1.082 7 Q CA -0.910 54.918 55.803 0.041 0.000 0.810 7 Q CB 2.129 30.890 28.738 0.038 0.000 1.374 7 Q HN 0.997 nan 8.270 nan 0.000 0.422 8 G N 0.625 109.478 108.800 0.087 0.000 2.612 8 G HA2 0.596 4.557 3.960 0.001 0.000 0.298 8 G HA3 0.596 4.557 3.960 0.001 0.000 0.298 8 G C -2.299 172.712 174.900 0.185 0.000 1.336 8 G CA -0.878 44.296 45.100 0.124 0.000 0.953 8 G HN 0.607 nan 8.290 nan 0.000 0.482 9 Y N 0.761 121.092 120.300 0.052 0.000 2.470 9 Y HA 0.624 5.174 4.550 0.001 0.000 0.341 9 Y C -1.680 174.257 175.900 0.062 0.000 1.021 9 Y CA -0.815 57.315 58.100 0.049 0.000 1.025 9 Y CB 2.729 41.212 38.460 0.038 0.000 1.266 9 Y HN 0.639 nan 8.280 nan 0.000 0.448 10 D N 3.337 123.386 120.400 -0.584 0.000 2.655 10 D HA 0.598 5.238 4.640 0.001 0.000 0.229 10 D C -2.033 173.869 176.300 -0.663 0.000 1.229 10 D CA -0.262 53.442 54.000 -0.494 0.000 0.807 10 D CB 2.665 43.425 40.800 -0.066 0.000 1.514 10 D HN 0.521 nan 8.370 nan 0.000 0.444 11 V N 3.115 122.712 119.914 -0.528 0.000 2.932 11 V HA 0.570 4.690 4.120 0.001 0.000 0.307 11 V C -1.744 174.088 176.094 -0.436 0.000 1.147 11 V CA -0.313 61.785 62.300 -0.336 0.000 0.951 11 V CB 2.099 33.805 31.823 -0.194 0.000 1.031 11 V HN 0.722 nan 8.190 nan 0.000 0.426 12 H N 3.366 122.416 119.070 -0.034 0.000 2.895 12 H HA 0.450 5.007 4.556 0.001 0.000 0.373 12 H C -0.971 174.352 175.328 -0.008 0.000 1.174 12 H CA -0.636 55.402 56.048 -0.017 0.000 1.144 12 H CB 2.293 32.046 29.762 -0.015 0.000 1.793 12 H HN 0.665 nan 8.280 nan 0.000 0.551 13 Q N 1.247 121.117 119.800 0.116 0.000 2.373 13 Q HA 0.275 4.615 4.340 0.001 0.000 0.255 13 Q C -0.231 175.817 176.000 0.081 0.000 0.980 13 Q CA -0.292 55.552 55.803 0.069 0.000 0.882 13 Q CB 1.239 29.996 28.738 0.031 0.000 1.249 13 Q HN 0.273 nan 8.270 nan 0.000 0.438 14 L N 3.216 124.487 121.223 0.080 0.000 2.264 14 L HA 0.451 4.791 4.340 0.001 0.000 0.289 14 L C -0.383 176.525 176.870 0.064 0.000 1.044 14 L CA -0.635 54.258 54.840 0.089 0.000 0.807 14 L CB 1.010 43.150 42.059 0.136 0.000 1.192 14 L HN 0.421 nan 8.230 nan 0.000 0.425 15 V N 2.240 122.180 119.914 0.043 0.000 3.078 15 V HA 0.733 4.853 4.120 0.001 0.000 0.311 15 V C -2.719 173.375 176.094 0.000 0.000 1.138 15 V CA -2.162 60.148 62.300 0.017 0.000 1.007 15 V CB 2.027 33.853 31.823 0.006 0.000 1.045 15 V HN 0.477 nan 8.190 nan 0.000 0.432 16 P HA 0.383 nan 4.420 nan 0.000 0.276 16 P C 0.092 177.378 177.300 -0.023 0.000 1.244 16 P CA 0.124 63.207 63.100 -0.029 0.000 0.801 16 P CB 1.382 33.062 31.700 -0.034 0.000 1.006 17 G N 1.928 110.713 108.800 -0.026 0.000 4.873 17 G HA2 0.170 4.131 3.960 0.001 0.000 0.314 17 G HA3 0.170 4.131 3.960 0.001 0.000 0.314 17 G C 0.293 175.180 174.900 -0.022 0.000 1.426 17 G CA -0.434 44.647 45.100 -0.031 0.000 1.136 17 G HN 0.284 nan 8.290 nan 0.000 0.589 18 R N 0.982 121.472 120.500 -0.016 0.000 2.738 18 R HA 0.199 4.540 4.340 0.001 0.000 0.268 18 R C -2.259 174.035 176.300 -0.010 0.000 1.062 18 R CA -1.100 54.990 56.100 -0.017 0.000 1.158 18 R CB 0.520 30.807 30.300 -0.022 0.000 1.046 18 R HN 0.228 nan 8.270 nan 0.000 0.493 19 P HA 0.023 nan 4.420 nan 0.000 0.275 19 P C -0.751 176.539 177.300 -0.017 0.000 1.227 19 P CA -0.365 62.726 63.100 -0.015 0.000 0.781 19 P CB 0.568 32.252 31.700 -0.026 0.000 0.906 20 L N 4.901 126.122 121.223 -0.003 0.000 2.268 20 L HA 0.382 4.722 4.340 0.001 0.000 0.289 20 L C -0.548 176.279 176.870 -0.072 0.000 1.064 20 L CA -0.098 54.730 54.840 -0.021 0.000 0.824 20 L CB -0.607 41.462 42.059 0.015 0.000 1.202 20 L HN 0.232 nan 8.230 nan 0.000 0.433 21 I N 6.762 127.279 120.570 -0.088 0.000 2.410 21 I HA 0.439 4.610 4.170 0.001 0.000 0.286 21 I C -0.670 175.376 176.117 -0.118 0.000 1.009 21 I CA -0.342 60.897 61.300 -0.102 0.000 1.111 21 I CB 1.442 39.386 38.000 -0.093 0.000 1.262 21 I HN 0.466 nan 8.210 nan 0.000 0.443 22 I N 4.731 125.232 120.570 -0.115 0.000 2.534 22 I HA 0.390 4.560 4.170 0.001 0.000 0.288 22 I C 0.845 176.913 176.117 -0.082 0.000 1.077 22 I CA -0.617 60.619 61.300 -0.106 0.000 1.051 22 I CB 2.064 40.004 38.000 -0.100 0.000 1.234 22 I HN 0.819 nan 8.210 nan 0.000 0.425 23 G N 3.998 112.754 108.800 -0.072 0.000 2.283 23 G HA2 -0.138 3.822 3.960 0.001 0.000 0.280 23 G HA3 -0.138 3.822 3.960 0.001 0.000 0.280 23 G C 1.024 175.898 174.900 -0.043 0.000 1.029 23 G CA 0.738 45.809 45.100 -0.048 0.000 0.840 23 G HN 1.660 nan 8.290 nan 0.000 0.505 24 G N -3.246 105.520 108.800 -0.057 0.000 2.179 24 G HA2 -0.065 3.896 3.960 0.001 0.000 0.260 24 G HA3 -0.065 3.896 3.960 0.001 0.000 0.260 24 G C 0.407 175.278 174.900 -0.048 0.000 0.977 24 G CA 0.623 45.694 45.100 -0.049 0.000 0.641 24 G HN 1.687 nan 8.290 nan 0.000 0.533 25 V N 1.762 121.641 119.914 -0.058 0.000 2.407 25 V HA 0.531 4.652 4.120 0.001 0.000 0.278 25 V C 0.742 176.771 176.094 -0.109 0.000 1.037 25 V CA -0.082 62.179 62.300 -0.066 0.000 0.900 25 V CB 1.559 33.349 31.823 -0.055 0.000 0.983 25 V HN 0.250 nan 8.190 nan 0.000 0.459 26 T N 7.043 121.542 114.554 -0.091 0.000 2.737 26 T HA 0.498 4.849 4.350 0.001 0.000 0.296 26 T C -0.052 174.555 174.700 -0.156 0.000 0.922 26 T CA 0.262 62.303 62.100 -0.097 0.000 1.079 26 T CB -0.064 68.771 68.868 -0.055 0.000 0.892 26 T HN 0.385 nan 8.240 nan 0.000 0.514 27 I N 6.069 126.520 120.570 -0.199 0.000 2.378 27 I HA 0.312 4.483 4.170 0.001 0.000 0.291 27 I C -2.148 173.917 176.117 -0.087 0.000 0.992 27 I CA -2.806 58.317 61.300 -0.295 0.000 1.154 27 I CB 1.736 39.484 38.000 -0.421 0.000 1.315 27 I HN 0.311 nan 8.210 nan 0.000 0.448 28 P HA 0.108 nan 4.420 nan 0.000 0.267 28 P C -1.350 176.052 177.300 0.170 0.000 1.209 28 P CA 0.413 63.551 63.100 0.062 0.000 0.763 28 P CB 0.143 31.885 31.700 0.070 0.000 0.816 29 Y N 1.391 121.674 120.300 -0.028 0.000 2.638 29 Y HA 0.051 4.601 4.550 -0.000 0.000 0.334 29 Y C 0.925 176.814 175.900 -0.018 0.000 1.182 29 Y CA -0.899 57.188 58.100 -0.020 0.000 1.102 29 Y CB 1.351 39.794 38.460 -0.029 0.000 1.343 29 Y HN 0.375 nan 8.280 nan 0.000 0.463 30 E N 2.430 122.299 120.200 -0.552 0.000 2.418 30 E HA 0.046 4.397 4.350 0.001 0.000 0.197 30 E C -0.293 176.132 176.600 -0.292 0.000 1.026 30 E CA 0.839 57.008 56.400 -0.385 0.000 0.862 30 E CB 0.584 30.044 29.700 -0.399 0.000 0.799 30 E HN 0.596 nan 8.360 nan 0.000 0.518 31 R N -0.917 119.412 120.500 -0.284 0.000 2.855 31 R HA 0.712 5.052 4.340 0.001 0.000 0.266 31 R C -0.225 176.157 176.300 0.137 0.000 1.034 31 R CA -0.425 55.656 56.100 -0.031 0.000 0.944 31 R CB 2.158 32.457 30.300 -0.002 0.000 1.219 31 R HN 0.098 nan 8.270 nan 0.000 0.474 32 G N 0.262 109.111 108.800 0.082 0.000 2.727 32 G HA2 0.533 4.494 3.960 0.001 0.000 0.289 32 G HA3 0.533 4.494 3.960 0.001 0.000 0.289 32 G C -1.408 173.509 174.900 0.028 0.000 1.418 32 G CA -0.884 44.253 45.100 0.061 0.000 0.818 32 G HN 0.247 nan 8.290 nan 0.000 0.486 33 L N 0.316 121.530 121.223 -0.016 0.000 2.326 33 L HA 0.424 4.765 4.340 0.001 0.000 0.278 33 L C -0.266 176.558 176.870 -0.077 0.000 1.092 33 L CA -0.726 54.091 54.840 -0.038 0.000 0.810 33 L CB 1.467 43.471 42.059 -0.091 0.000 1.153 33 L HN 0.338 nan 8.230 nan 0.000 0.439 34 L N 2.902 124.104 121.223 -0.035 0.000 2.265 34 L HA 0.789 5.130 4.340 0.001 0.000 0.288 34 L C 0.118 176.955 176.870 -0.055 0.000 1.058 34 L CA 0.521 55.339 54.840 -0.036 0.000 0.809 34 L CB 0.854 42.917 42.059 0.007 0.000 1.179 34 L HN 0.624 nan 8.230 nan 0.000 0.429 35 G N 2.588 111.325 108.800 -0.105 0.000 2.550 35 G HA2 0.178 4.138 3.960 0.001 0.000 0.293 35 G HA3 0.178 4.138 3.960 0.001 0.000 0.293 35 G C -0.069 174.789 174.900 -0.071 0.000 1.402 35 G CA -0.478 44.581 45.100 -0.068 0.000 0.784 35 G HN 0.545 nan 8.290 nan 0.000 0.482 36 H N -0.247 118.859 119.070 0.059 0.000 2.363 36 H HA 0.031 4.588 4.556 0.001 0.000 0.301 36 H C 2.338 177.685 175.328 0.032 0.000 1.074 36 H CA 1.748 57.823 56.048 0.046 0.000 1.354 36 H CB 0.153 29.950 29.762 0.058 0.000 1.397 36 H HN 0.526 nan 8.280 nan 0.000 0.516 37 S N 0.975 116.774 115.700 0.166 0.000 2.546 37 S HA -0.035 4.436 4.470 0.001 0.000 0.265 37 S C 1.259 175.876 174.600 0.028 0.000 1.190 37 S CA -0.014 58.247 58.200 0.101 0.000 1.014 37 S CB 0.570 63.861 63.200 0.151 0.000 1.087 37 S HN 0.329 nan 8.310 nan 0.000 0.525 38 D N -0.463 119.938 120.400 0.001 0.000 2.378 38 D HA 0.143 4.784 4.640 0.001 0.000 0.227 38 D C 1.060 177.265 176.300 -0.158 0.000 1.012 38 D CA 0.807 54.769 54.000 -0.064 0.000 0.905 38 D CB -0.940 39.825 40.800 -0.058 0.000 0.895 38 D HN 1.278 nan 8.370 nan 0.000 0.532 39 A N 0.164 122.859 122.820 -0.207 0.000 2.872 39 A HA -0.235 4.086 4.320 0.001 0.000 0.273 39 A C 0.395 177.639 177.584 -0.566 0.000 1.442 39 A CA 0.706 52.425 52.037 -0.530 0.000 0.801 39 A CB -2.456 16.165 19.000 -0.632 0.000 1.031 39 A HN 0.417 nan 8.150 nan 0.000 0.582 40 D N 0.252 120.313 120.400 -0.565 0.000 2.398 40 D HA 0.257 4.897 4.640 0.001 0.000 0.250 40 D C 1.246 177.206 176.300 -0.566 0.000 1.287 40 D CA 0.908 54.638 54.000 -0.451 0.000 0.992 40 D CB 0.747 41.367 40.800 -0.299 0.000 1.071 40 D HN 0.453 nan 8.370 nan 0.000 0.514 41 V N 5.279 125.030 119.914 -0.272 0.000 2.407 41 V HA -0.234 3.887 4.120 0.001 0.000 0.248 41 V C 2.147 178.197 176.094 -0.072 0.000 1.055 41 V CA 1.435 63.684 62.300 -0.085 0.000 1.049 41 V CB -0.261 31.582 31.823 0.033 0.000 0.662 41 V HN 0.539 nan 8.190 nan 0.000 0.455 42 L N -0.246 120.925 121.223 -0.086 0.000 2.027 42 L HA -0.073 4.268 4.340 0.001 0.000 0.206 42 L C 2.189 179.048 176.870 -0.019 0.000 1.074 42 L CA 2.081 56.894 54.840 -0.044 0.000 0.745 42 L CB -0.633 41.398 42.059 -0.045 0.000 0.898 42 L HN 0.290 nan 8.230 nan 0.000 0.433 43 L N -1.234 119.962 121.223 -0.044 0.000 2.131 43 L HA -0.241 4.099 4.340 0.001 0.000 0.210 43 L C 2.522 179.476 176.870 0.140 0.000 1.092 43 L CA 1.457 56.308 54.840 0.017 0.000 0.759 43 L CB -0.978 41.081 42.059 0.001 0.000 0.903 43 L HN 0.465 nan 8.230 nan 0.000 0.435 44 H N -0.331 118.764 119.070 0.042 0.000 2.321 44 H HA -0.115 4.441 4.556 0.001 0.000 0.300 44 H C 2.398 177.765 175.328 0.064 0.000 1.087 44 H CA 0.734 56.831 56.048 0.082 0.000 1.319 44 H CB 0.112 29.949 29.762 0.126 0.000 1.379 44 H HN 0.391 nan 8.280 nan 0.000 0.501 45 A N 1.163 124.081 122.820 0.163 0.000 1.908 45 A HA -0.155 4.166 4.320 0.001 0.000 0.218 45 A C 2.385 180.012 177.584 0.071 0.000 1.181 45 A CA 1.362 53.456 52.037 0.094 0.000 0.627 45 A CB -0.668 18.358 19.000 0.042 0.000 0.818 45 A HN 0.308 nan 8.150 nan 0.000 0.445 46 I N -0.709 119.890 120.570 0.047 0.000 2.252 46 I HA -0.204 3.966 4.170 0.001 0.000 0.245 46 I C 2.592 178.693 176.117 -0.026 0.000 1.102 46 I CA 1.654 62.959 61.300 0.009 0.000 1.385 46 I CB -0.697 37.300 38.000 -0.003 0.000 1.064 46 I HN 0.243 nan 8.210 nan 0.000 0.414 47 T N 0.075 114.621 114.554 -0.014 0.000 2.684 47 T HA -0.226 4.125 4.350 0.001 0.000 0.267 47 T C 1.565 176.200 174.700 -0.107 0.000 1.036 47 T CA 1.813 63.842 62.100 -0.118 0.000 1.148 47 T CB -0.337 68.543 68.868 0.021 0.000 0.863 47 T HN 0.279 nan 8.240 nan 0.000 0.436 48 D N 0.887 121.333 120.400 0.078 0.000 2.117 48 D HA -0.001 4.640 4.640 0.001 0.000 0.197 48 D C 2.292 178.646 176.300 0.091 0.000 0.987 48 D CA 1.174 55.264 54.000 0.150 0.000 0.829 48 D CB -0.454 40.439 40.800 0.156 0.000 0.961 48 D HN 0.384 nan 8.370 nan 0.000 0.460 49 A N 0.109 122.953 122.820 0.040 0.000 1.933 49 A HA -0.126 4.195 4.320 0.001 0.000 0.218 49 A C 2.358 179.928 177.584 -0.025 0.000 1.175 49 A CA 0.950 52.998 52.037 0.018 0.000 0.628 49 A CB -0.657 18.349 19.000 0.011 0.000 0.814 49 A HN 0.252 nan 8.150 nan 0.000 0.444 50 L N -2.175 118.995 121.223 -0.088 0.000 2.072 50 L HA -0.095 4.246 4.340 0.001 0.000 0.205 50 L C 2.412 179.209 176.870 -0.121 0.000 1.079 50 L CA 0.939 55.688 54.840 -0.152 0.000 0.752 50 L CB -0.508 41.402 42.059 -0.247 0.000 0.906 50 L HN 0.323 nan 8.230 nan 0.000 0.436 51 F N 0.480 120.382 119.950 -0.080 0.000 2.171 51 F HA -0.114 4.414 4.527 0.001 0.000 0.300 51 F C 2.463 178.216 175.800 -0.078 0.000 1.090 51 F CA 1.156 59.098 58.000 -0.097 0.000 1.293 51 F CB -1.442 37.497 39.000 -0.101 0.000 1.013 51 F HN 0.013 nan 8.300 nan 0.000 0.486 52 G N -0.616 108.261 108.800 0.128 0.000 2.418 52 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 52 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 52 G C 1.922 176.810 174.900 -0.019 0.000 1.158 52 G CA 0.881 46.013 45.100 0.053 0.000 0.771 52 G HN 0.454 nan 8.290 nan 0.000 0.545 53 A N 0.896 123.674 122.820 -0.070 0.000 1.933 53 A HA 0.348 4.668 4.320 0.001 0.000 0.218 53 A C 2.589 179.970 177.584 -0.339 0.000 1.175 53 A CA 2.067 54.013 52.037 -0.153 0.000 0.628 53 A CB -0.471 18.440 19.000 -0.148 0.000 0.814 53 A HN 0.812 nan 8.150 nan 0.000 0.444 54 A N -1.756 120.837 122.820 -0.379 0.000 2.251 54 A HA 0.510 4.831 4.320 0.001 0.000 0.209 54 A C 1.380 178.867 177.584 -0.162 0.000 1.187 54 A CA 1.068 52.731 52.037 -0.623 0.000 0.823 54 A CB -0.867 17.908 19.000 -0.376 0.000 0.846 54 A HN 2.003 nan 8.150 nan 0.000 0.486 55 A N -1.180 121.605 122.820 -0.059 0.000 2.791 55 A HA -0.155 4.166 4.320 0.001 0.000 0.292 55 A C 0.665 178.283 177.584 0.056 0.000 1.487 55 A CA 1.180 53.229 52.037 0.020 0.000 0.760 55 A CB -2.304 16.720 19.000 0.039 0.000 1.031 55 A HN 0.658 nan 8.150 nan 0.000 0.503 56 L N -1.387 119.885 121.223 0.083 0.000 2.769 56 L HA 0.479 4.820 4.340 0.001 0.000 0.240 56 L C 1.684 178.562 176.870 0.014 0.000 1.163 56 L CA 0.511 55.409 54.840 0.098 0.000 0.962 56 L CB -0.195 41.987 42.059 0.204 0.000 1.258 56 L HN 1.450 nan 8.230 nan 0.000 0.513 57 G N 1.512 110.308 108.800 -0.007 0.000 2.754 57 G HA2 -0.238 3.723 3.960 0.001 0.000 0.241 57 G HA3 -0.238 3.723 3.960 0.001 0.000 0.241 57 G C -0.983 173.893 174.900 -0.040 0.000 1.281 57 G CA 0.041 45.103 45.100 -0.064 0.000 0.971 57 G HN 0.436 nan 8.290 nan 0.000 0.569 58 D N -1.613 118.716 120.400 -0.117 0.000 2.665 58 D HA 0.549 5.190 4.640 0.001 0.000 0.287 58 D C 1.019 177.277 176.300 -0.070 0.000 1.266 58 D CA -0.150 53.844 54.000 -0.010 0.000 0.830 58 D CB 0.388 41.207 40.800 0.032 0.000 1.356 58 D HN 0.723 nan 8.370 nan 0.000 0.437 59 I N 0.262 120.897 120.570 0.108 0.000 2.226 59 I HA -0.087 4.083 4.170 0.001 0.000 0.245 59 I C 2.144 178.274 176.117 0.022 0.000 1.100 59 I CA 1.851 63.227 61.300 0.126 0.000 1.374 59 I CB -0.375 37.755 38.000 0.217 0.000 1.057 59 I HN 0.672 nan 8.210 nan 0.000 0.413 60 G N 0.433 109.241 108.800 0.012 0.000 2.476 60 G HA2 -0.340 3.621 3.960 0.001 0.000 0.218 60 G HA3 -0.340 3.621 3.960 0.001 0.000 0.218 60 G C 1.763 176.619 174.900 -0.074 0.000 1.164 60 G CA 0.978 46.073 45.100 -0.008 0.000 0.768 60 G HN 0.335 nan 8.290 nan 0.000 0.560 61 R N -0.658 119.756 120.500 -0.143 0.000 2.073 61 R HA -0.096 4.244 4.340 0.001 0.000 0.234 61 R C 2.376 178.449 176.300 -0.378 0.000 1.134 61 R CA 1.535 57.484 56.100 -0.253 0.000 0.952 61 R CB -0.380 29.733 30.300 -0.311 0.000 0.850 61 R HN 0.497 nan 8.270 nan 0.000 0.433 62 H N -1.683 117.078 119.070 -0.516 0.000 2.415 62 H HA 0.035 4.591 4.556 0.001 0.000 0.297 62 H C 0.089 175.069 175.328 -0.580 0.000 1.048 62 H CA 0.884 56.474 56.048 -0.763 0.000 1.365 62 H CB 0.308 29.212 29.762 -1.430 0.000 1.421 62 H HN 0.027 nan 8.280 nan 0.000 0.533 75 S N -1.063 114.629 115.700 -0.014 0.000 2.423 75 S HA -0.040 4.431 4.470 0.001 0.000 0.231 75 S C 1.603 176.196 174.600 -0.012 0.000 1.014 75 S CA 0.851 59.065 58.200 0.023 0.000 0.965 75 S CB -0.289 62.941 63.200 0.050 0.000 0.785 75 S HN 0.350 nan 8.310 nan 0.000 0.495 76 R N 1.231 121.713 120.500 -0.031 0.000 2.075 76 R HA 0.056 4.397 4.340 0.001 0.000 0.232 76 R C 2.596 178.868 176.300 -0.046 0.000 1.126 76 R CA 1.169 57.249 56.100 -0.033 0.000 0.963 76 R CB -0.466 29.816 30.300 -0.030 0.000 0.858 76 R HN 0.385 nan 8.270 nan 0.000 0.435 77 A N 1.541 124.323 122.820 -0.063 0.000 1.902 77 A HA -0.126 4.194 4.320 0.001 0.000 0.217 77 A C 2.199 179.703 177.584 -0.134 0.000 1.181 77 A CA 1.159 53.148 52.037 -0.081 0.000 0.623 77 A CB -0.546 18.402 19.000 -0.085 0.000 0.818 77 A HN 0.161 nan 8.150 nan 0.000 0.443 78 L N -1.195 119.899 121.223 -0.215 0.000 2.083 78 L HA -0.166 4.174 4.340 0.001 0.000 0.209 78 L C 2.557 179.365 176.870 -0.104 0.000 1.083 78 L CA 1.118 55.723 54.840 -0.393 0.000 0.752 78 L CB -0.598 41.168 42.059 -0.488 0.000 0.899 78 L HN 0.441 nan 8.230 nan 0.000 0.433 79 L N 0.079 121.275 121.223 -0.046 0.000 2.056 79 L HA -0.155 4.186 4.340 0.001 0.000 0.207 79 L C 2.735 179.585 176.870 -0.033 0.000 1.078 79 L CA 1.625 56.448 54.840 -0.029 0.000 0.749 79 L CB -0.476 41.569 42.059 -0.023 0.000 0.901 79 L HN 0.074 nan 8.230 nan 0.000 0.433 80 R N -0.703 119.782 120.500 -0.025 0.000 2.096 80 R HA -0.191 4.149 4.340 0.001 0.000 0.235 80 R C 2.174 178.486 176.300 0.020 0.000 1.127 80 R CA 1.344 57.439 56.100 -0.008 0.000 0.968 80 R CB -0.328 29.966 30.300 -0.009 0.000 0.861 80 R HN 0.334 nan 8.270 nan 0.000 0.440 81 E N 0.723 120.950 120.200 0.045 0.000 2.072 81 E HA -0.167 4.183 4.350 0.001 0.000 0.191 81 E C 1.930 178.642 176.600 0.188 0.000 0.985 81 E CA 1.142 57.626 56.400 0.140 0.000 0.801 81 E CB -0.506 29.318 29.700 0.206 0.000 0.750 81 E HN 0.305 nan 8.360 nan 0.000 0.452 82 C N 0.365 119.756 119.300 0.152 0.000 2.393 82 C HA -0.113 4.347 4.460 0.001 0.000 0.276 82 C C 2.775 177.685 174.990 -0.132 0.000 1.215 82 C CA 1.869 60.810 59.018 -0.128 0.000 1.743 82 C CB -1.409 26.032 27.740 -0.498 0.000 2.044 82 C HN 0.534 nan 8.230 nan 0.000 0.464 83 A N -0.417 122.353 122.820 -0.084 0.000 1.908 83 A HA -0.173 4.148 4.320 0.001 0.000 0.218 83 A C 2.472 180.067 177.584 0.018 0.000 1.181 83 A CA 2.468 54.479 52.037 -0.043 0.000 0.627 83 A CB -1.374 17.610 19.000 -0.026 0.000 0.818 83 A HN 0.736 nan 8.150 nan 0.000 0.445 84 S N -0.652 115.075 115.700 0.044 0.000 2.368 84 S HA -0.201 4.269 4.470 0.001 0.000 0.225 84 S C 2.184 176.841 174.600 0.096 0.000 1.030 84 S CA 1.567 59.808 58.200 0.069 0.000 0.999 84 S CB -0.331 62.916 63.200 0.079 0.000 0.844 84 S HN 0.637 nan 8.310 nan 0.000 0.459 85 R N 0.040 120.617 120.500 0.128 0.000 2.092 85 R HA -0.007 4.334 4.340 0.001 0.000 0.231 85 R C 2.263 178.670 176.300 0.178 0.000 1.119 85 R CA 1.438 57.643 56.100 0.174 0.000 0.970 85 R CB -0.545 29.907 30.300 0.254 0.000 0.864 85 R HN 0.328 nan 8.270 nan 0.000 0.440 86 V N 0.999 120.995 119.914 0.137 0.000 2.343 86 V HA -0.228 3.893 4.120 0.001 0.000 0.247 86 V C 2.420 178.646 176.094 0.221 0.000 1.051 86 V CA 1.985 64.387 62.300 0.170 0.000 1.036 86 V CB -0.630 31.223 31.823 0.050 0.000 0.654 86 V HN 0.398 nan 8.190 nan 0.000 0.451 87 A N -0.626 122.275 122.820 0.134 0.000 1.930 87 A HA -0.274 4.047 4.320 0.001 0.000 0.217 87 A C 2.164 179.796 177.584 0.081 0.000 1.175 87 A CA 1.945 54.042 52.037 0.101 0.000 0.627 87 A CB -0.515 18.524 19.000 0.064 0.000 0.815 87 A HN 0.529 nan 8.150 nan 0.000 0.443 88 Q N -0.117 119.738 119.800 0.092 0.000 2.135 88 Q HA -0.050 4.291 4.340 0.001 0.000 0.204 88 Q C 1.812 177.849 176.000 0.063 0.000 0.981 88 Q CA 1.867 57.713 55.803 0.073 0.000 0.856 88 Q CB -0.493 28.297 28.738 0.088 0.000 0.902 88 Q HN 0.585 nan 8.270 nan 0.000 0.425 89 A N -1.303 121.586 122.820 0.116 0.000 2.238 89 A HA 0.381 4.702 4.320 0.001 0.000 0.208 89 A C 1.415 178.918 177.584 -0.135 0.000 1.177 89 A CA 0.783 52.879 52.037 0.097 0.000 0.804 89 A CB -0.516 18.676 19.000 0.321 0.000 0.823 89 A HN 0.628 nan 8.150 nan 0.000 0.482 90 G N -2.224 106.497 108.800 -0.131 0.000 2.141 90 G HA2 -0.214 3.747 3.960 0.001 0.000 0.231 90 G HA3 -0.214 3.747 3.960 0.001 0.000 0.231 90 G C -0.128 174.548 174.900 -0.374 0.000 0.984 90 G CA 0.038 44.976 45.100 -0.271 0.000 0.660 90 G HN 0.312 nan 8.290 nan 0.000 0.525 91 F N 1.092 121.044 119.950 0.003 0.000 2.425 91 F HA 0.764 5.291 4.527 0.001 0.000 0.331 91 F C 0.657 176.454 175.800 -0.005 0.000 1.085 91 F CA -0.295 57.702 58.000 -0.004 0.000 1.028 91 F CB 1.902 40.908 39.000 0.011 0.000 1.177 91 F HN 0.298 nan 8.300 nan 0.000 0.487 92 A N 3.406 126.336 122.820 0.184 0.000 2.324 92 A HA 0.755 5.075 4.320 0.001 0.000 0.330 92 A C -0.598 177.055 177.584 0.116 0.000 1.165 92 A CA -0.699 51.403 52.037 0.109 0.000 0.813 92 A CB 0.466 19.500 19.000 0.057 0.000 1.197 92 A HN 0.720 nan 8.150 nan 0.000 0.484 93 I N 2.788 123.406 120.570 0.079 0.000 2.371 93 I HA 0.225 4.396 4.170 0.001 0.000 0.290 93 I C 1.107 177.265 176.117 0.069 0.000 1.028 93 I CA -0.570 60.767 61.300 0.062 0.000 1.345 93 I CB 0.996 39.013 38.000 0.028 0.000 1.407 93 I HN 0.745 nan 8.210 nan 0.000 0.501 94 R N 4.213 124.767 120.500 0.089 0.000 2.123 94 R HA 0.190 4.530 4.340 0.001 0.000 0.209 94 R C 0.215 176.551 176.300 0.058 0.000 1.078 94 R CA 0.613 56.771 56.100 0.097 0.000 1.028 94 R CB -0.238 30.162 30.300 0.166 0.000 0.939 94 R HN 0.850 nan 8.270 nan 0.000 0.463 95 N N -0.963 117.762 118.700 0.042 0.000 2.961 95 N HA 0.122 4.863 4.740 0.001 0.000 0.245 95 N C -1.522 173.995 175.510 0.011 0.000 1.404 95 N CA -0.484 52.579 53.050 0.022 0.000 0.880 95 N CB 1.903 40.399 38.487 0.015 0.000 1.461 95 N HN -0.232 nan 8.380 nan 0.000 0.510 96 V N 0.466 120.382 119.914 0.004 0.000 2.709 96 V HA 0.469 4.589 4.120 0.001 0.000 0.308 96 V C -1.044 175.050 176.094 -0.000 0.000 1.062 96 V CA -0.480 61.820 62.300 -0.001 0.000 0.901 96 V CB 1.675 33.495 31.823 -0.006 0.000 1.003 96 V HN 0.879 nan 8.190 nan 0.000 0.425 97 D N 2.095 122.495 120.400 0.001 0.000 2.527 97 D HA 0.845 5.486 4.640 0.001 0.000 0.233 97 D C -0.718 175.585 176.300 0.005 0.000 1.063 97 D CA -0.001 54.000 54.000 0.002 0.000 0.880 97 D CB 2.483 43.283 40.800 0.001 0.000 1.457 97 D HN 0.788 nan 8.370 nan 0.000 0.475 98 S N 0.272 115.975 115.700 0.005 0.000 2.588 98 S HA 0.776 5.246 4.470 0.001 0.000 0.269 98 S C -1.305 173.299 174.600 0.006 0.000 1.157 98 S CA -0.813 57.392 58.200 0.008 0.000 0.824 98 S CB 1.704 64.907 63.200 0.004 0.000 1.126 98 S HN 0.307 nan 8.310 nan 0.000 0.464 99 T N 1.398 115.958 114.554 0.009 0.000 2.916 99 T HA 0.588 4.939 4.350 0.001 0.000 0.298 99 T C -0.887 173.814 174.700 0.000 0.000 1.031 99 T CA -0.459 61.644 62.100 0.006 0.000 0.993 99 T CB 0.868 69.743 68.868 0.012 0.000 1.045 99 T HN 0.647 nan 8.240 nan 0.000 0.454 100 I N 3.046 123.611 120.570 -0.008 0.000 2.377 100 I HA 0.521 4.692 4.170 0.001 0.000 0.293 100 I C -0.515 175.592 176.117 -0.016 0.000 0.987 100 I CA -0.847 60.443 61.300 -0.017 0.000 1.185 100 I CB 1.509 39.493 38.000 -0.025 0.000 1.341 100 I HN 0.479 nan 8.210 nan 0.000 0.455 101 I N 5.925 126.485 120.570 -0.016 0.000 2.382 101 I HA 0.680 4.850 4.170 0.001 0.000 0.285 101 I C -0.193 175.911 176.117 -0.023 0.000 1.007 101 I CA -0.279 61.011 61.300 -0.017 0.000 1.142 101 I CB 1.397 39.391 38.000 -0.010 0.000 1.289 101 I HN 0.641 nan 8.210 nan 0.000 0.453 102 A N 4.427 127.227 122.820 -0.033 0.000 2.427 102 A HA 0.487 4.807 4.320 0.001 0.000 0.298 102 A C 0.070 177.628 177.584 -0.044 0.000 1.036 102 A CA -0.473 51.537 52.037 -0.045 0.000 0.701 102 A CB 2.001 20.954 19.000 -0.079 0.000 1.250 102 A HN 0.589 nan 8.150 nan 0.000 0.412 103 Q N 0.966 120.747 119.800 -0.032 0.000 2.172 103 Q HA 0.362 4.703 4.340 0.001 0.000 0.200 103 Q C 0.470 176.453 176.000 -0.029 0.000 0.964 103 Q CA 2.056 57.848 55.803 -0.019 0.000 0.855 103 Q CB 0.130 28.870 28.738 0.003 0.000 0.918 103 Q HN 1.435 nan 8.270 nan 0.000 0.444 104 A N -0.508 122.270 122.820 -0.070 0.000 2.608 104 A HA 0.617 4.937 4.320 0.001 0.000 0.292 104 A C -2.742 174.585 177.584 -0.428 0.000 1.066 104 A CA -1.247 50.715 52.037 -0.126 0.000 0.676 104 A CB 0.742 19.753 19.000 0.019 0.000 1.277 104 A HN 0.073 nan 8.150 nan 0.000 0.413 105 P HA 0.250 nan 4.420 nan 0.000 0.286 105 P C -0.920 176.309 177.300 -0.119 0.000 1.293 105 P CA -0.280 62.659 63.100 -0.269 0.000 0.770 105 P CB 0.381 31.927 31.700 -0.256 0.000 1.206 106 K N 0.868 121.252 120.400 -0.028 0.000 2.416 106 K HA 0.119 4.440 4.320 0.001 0.000 0.283 106 K C 0.983 177.611 176.600 0.047 0.000 1.037 106 K CA 0.135 56.423 56.287 0.001 0.000 0.995 106 K CB 0.105 32.611 32.500 0.009 0.000 0.938 106 K HN 0.441 nan 8.250 nan 0.000 0.475 107 L N 1.729 122.972 121.223 0.034 0.000 2.590 107 L HA 0.028 4.369 4.340 0.001 0.000 0.227 107 L C 2.098 179.003 176.870 0.059 0.000 1.099 107 L CA 0.228 55.123 54.840 0.091 0.000 0.872 107 L CB -0.132 41.942 42.059 0.025 0.000 1.088 107 L HN 0.677 nan 8.230 nan 0.000 0.479 108 A N 1.527 124.345 122.820 -0.002 0.000 1.917 108 A HA -0.129 4.192 4.320 0.001 0.000 0.219 108 A C -0.199 177.333 177.584 -0.088 0.000 1.182 108 A CA 1.640 53.657 52.037 -0.033 0.000 0.633 108 A CB -1.623 17.356 19.000 -0.036 0.000 0.819 108 A HN 0.270 nan 8.150 nan 0.000 0.448 109 P HA -0.077 nan 4.420 nan 0.000 0.226 109 P C 0.348 177.394 177.300 -0.424 0.000 1.153 109 P CA 1.276 64.172 63.100 -0.339 0.000 0.777 109 P CB -0.156 31.256 31.700 -0.480 0.000 0.794 110 H N -2.287 116.770 119.070 -0.023 0.000 2.622 110 H HA 0.164 4.720 4.556 0.001 0.000 0.269 110 H C 1.796 177.109 175.328 -0.024 0.000 0.977 110 H CA -0.292 55.742 56.048 -0.024 0.000 1.179 110 H CB -0.065 29.679 29.762 -0.030 0.000 1.458 110 H HN -0.035 nan 8.280 nan 0.000 0.531 111 I N 1.197 121.798 120.570 0.051 0.000 2.163 111 I HA -0.261 3.910 4.170 0.001 0.000 0.243 111 I C 1.439 177.565 176.117 0.016 0.000 1.085 111 I CA 1.527 62.842 61.300 0.026 0.000 1.347 111 I CB -0.497 37.505 38.000 0.004 0.000 1.044 111 I HN 0.312 nan 8.210 nan 0.000 0.408 112 D N 0.810 121.212 120.400 0.004 0.000 2.144 112 D HA -0.098 4.542 4.640 0.001 0.000 0.199 112 D C 2.224 178.529 176.300 0.009 0.000 0.984 112 D CA 1.458 55.458 54.000 0.001 0.000 0.834 112 D CB -0.015 40.780 40.800 -0.009 0.000 0.955 112 D HN 0.323 nan 8.370 nan 0.000 0.465 113 A N 0.056 122.889 122.820 0.023 0.000 1.968 113 A HA -0.101 4.220 4.320 0.001 0.000 0.217 113 A C 2.185 179.780 177.584 0.019 0.000 1.169 113 A CA 0.934 52.987 52.037 0.026 0.000 0.638 113 A CB -0.421 18.607 19.000 0.046 0.000 0.812 113 A HN 0.152 nan 8.150 nan 0.000 0.446 114 M N -1.247 118.366 119.600 0.022 0.000 2.117 114 M HA -0.133 4.348 4.480 0.001 0.000 0.262 114 M C 2.405 178.706 176.300 0.001 0.000 1.065 114 M CA 1.851 57.155 55.300 0.007 0.000 1.114 114 M CB -0.332 32.272 32.600 0.007 0.000 1.361 114 M HN 0.467 nan 8.290 nan 0.000 0.408 115 R N 0.636 121.138 120.500 0.003 0.000 2.081 115 R HA -0.133 4.208 4.340 0.001 0.000 0.235 115 R C 2.176 178.476 176.300 -0.001 0.000 1.131 115 R CA 1.641 57.741 56.100 -0.000 0.000 0.960 115 R CB -0.255 30.045 30.300 0.000 0.000 0.856 115 R HN 0.362 nan 8.270 nan 0.000 0.436 116 A N 1.329 124.150 122.820 0.001 0.000 1.902 116 A HA -0.194 4.127 4.320 0.001 0.000 0.217 116 A C 1.777 179.360 177.584 -0.002 0.000 1.181 116 A CA 1.699 53.736 52.037 0.000 0.000 0.623 116 A CB -0.592 18.409 19.000 0.002 0.000 0.818 116 A HN 0.409 nan 8.150 nan 0.000 0.443 117 N N 0.181 118.880 118.700 -0.003 0.000 2.084 117 N HA -0.099 4.641 4.740 0.001 0.000 0.190 117 N C 1.638 177.143 175.510 -0.009 0.000 1.030 117 N CA 1.629 54.674 53.050 -0.007 0.000 0.849 117 N CB -0.502 37.979 38.487 -0.010 0.000 1.012 117 N HN 0.573 nan 8.380 nan 0.000 0.423 118 I N 1.087 121.651 120.570 -0.009 0.000 2.179 118 I HA -0.230 3.940 4.170 0.001 0.000 0.242 118 I C 2.317 178.429 176.117 -0.009 0.000 1.088 118 I CA 1.087 62.380 61.300 -0.011 0.000 1.357 118 I CB -0.332 37.662 38.000 -0.011 0.000 1.051 118 I HN 0.058 nan 8.210 nan 0.000 0.409 119 A N 0.752 123.569 122.820 -0.005 0.000 1.908 119 A HA -0.200 4.121 4.320 0.001 0.000 0.218 119 A C 2.541 180.123 177.584 -0.003 0.000 1.181 119 A CA 2.007 54.042 52.037 -0.003 0.000 0.627 119 A CB -0.909 18.090 19.000 -0.001 0.000 0.818 119 A HN 0.442 nan 8.150 nan 0.000 0.445 120 A N -0.032 122.786 122.820 -0.003 0.000 1.902 120 A HA -0.177 4.143 4.320 0.001 0.000 0.217 120 A C 1.755 179.336 177.584 -0.005 0.000 1.181 120 A CA 1.886 53.921 52.037 -0.003 0.000 0.623 120 A CB -0.568 18.430 19.000 -0.004 0.000 0.818 120 A HN 0.460 nan 8.150 nan 0.000 0.443 121 D N -0.123 120.272 120.400 -0.008 0.000 2.178 121 D HA -0.049 4.592 4.640 0.001 0.000 0.202 121 D C 1.587 177.880 176.300 -0.011 0.000 0.974 121 D CA 0.904 54.897 54.000 -0.011 0.000 0.841 121 D CB -0.177 40.614 40.800 -0.017 0.000 0.953 121 D HN 0.458 nan 8.370 nan 0.000 0.478 122 L N 0.062 121.278 121.223 -0.011 0.000 2.607 122 L HA 0.068 4.408 4.340 0.001 0.000 0.228 122 L C 0.098 176.968 176.870 -0.001 0.000 1.123 122 L CA -0.134 54.700 54.840 -0.010 0.000 0.890 122 L CB 0.003 42.054 42.059 -0.014 0.000 1.103 122 L HN -0.101 nan 8.230 nan 0.000 0.468 123 D N 1.342 121.743 120.400 0.001 0.000 2.697 123 D HA -0.207 4.433 4.640 0.001 0.000 0.238 123 D C -0.620 175.684 176.300 0.008 0.000 1.152 123 D CA 0.743 54.746 54.000 0.005 0.000 0.666 123 D CB -0.956 39.848 40.800 0.008 0.000 1.037 123 D HN 0.176 nan 8.370 nan 0.000 0.423 124 L N 0.137 121.363 121.223 0.006 0.000 2.333 124 L HA 0.660 5.001 4.340 0.001 0.000 0.269 124 L C -1.688 175.186 176.870 0.007 0.000 1.010 124 L CA -1.959 52.887 54.840 0.009 0.000 0.818 124 L CB 1.883 43.947 42.059 0.008 0.000 1.306 124 L HN -0.064 nan 8.230 nan 0.000 0.430 125 P HA 0.119 nan 4.420 nan 0.000 0.272 125 P C 0.748 178.051 177.300 0.006 0.000 1.230 125 P CA -0.375 62.729 63.100 0.007 0.000 0.788 125 P CB 1.035 32.741 31.700 0.009 0.000 0.949 126 L N 0.833 122.058 121.223 0.004 0.000 2.127 126 L HA -0.183 4.158 4.340 0.001 0.000 0.211 126 L C 1.925 178.797 176.870 0.003 0.000 1.089 126 L CA 1.948 56.790 54.840 0.002 0.000 0.757 126 L CB -0.886 41.173 42.059 0.001 0.000 0.899 126 L HN 0.488 nan 8.230 nan 0.000 0.434 127 D N -0.059 120.344 120.400 0.004 0.000 2.378 127 D HA -0.176 4.465 4.640 0.001 0.000 0.227 127 D C 1.641 177.945 176.300 0.006 0.000 1.012 127 D CA 0.725 54.727 54.000 0.004 0.000 0.905 127 D CB -0.093 40.710 40.800 0.004 0.000 0.895 127 D HN 0.283 nan 8.370 nan 0.000 0.532 128 R N -0.411 120.093 120.500 0.007 0.000 2.432 128 R HA 0.300 4.641 4.340 0.001 0.000 0.260 128 R C -0.496 175.807 176.300 0.006 0.000 0.935 128 R CA -0.150 55.956 56.100 0.009 0.000 1.080 128 R CB 1.447 31.756 30.300 0.016 0.000 1.155 128 R HN 0.009 nan 8.270 nan 0.000 0.531 129 V N 0.830 120.745 119.914 0.003 0.000 2.588 129 V HA 0.322 4.442 4.120 0.001 0.000 0.304 129 V C -0.970 175.124 176.094 -0.000 0.000 1.042 129 V CA -1.070 61.230 62.300 0.001 0.000 0.877 129 V CB 2.010 33.833 31.823 -0.001 0.000 0.996 129 V HN 0.108 nan 8.190 nan 0.000 0.425 130 N N 2.447 121.147 118.700 -0.001 0.000 2.260 130 N HA 0.763 5.504 4.740 0.001 0.000 0.293 130 N C -1.651 173.858 175.510 -0.002 0.000 1.058 130 N CA -0.336 52.713 53.050 -0.002 0.000 0.824 130 N CB 2.303 40.788 38.487 -0.002 0.000 1.551 130 N HN 0.405 nan 8.380 nan 0.000 0.475 131 V N 2.779 122.692 119.914 -0.002 0.000 2.577 131 V HA 0.492 4.612 4.120 0.001 0.000 0.303 131 V C -0.592 175.501 176.094 -0.002 0.000 1.042 131 V CA -0.753 61.546 62.300 -0.002 0.000 0.872 131 V CB 1.652 33.474 31.823 -0.002 0.000 0.998 131 V HN 0.596 nan 8.190 nan 0.000 0.423 132 K N 2.857 123.255 120.400 -0.002 0.000 2.259 132 K HA 0.904 5.225 4.320 0.001 0.000 0.249 132 K C -0.578 176.019 176.600 -0.005 0.000 0.942 132 K CA -0.634 55.651 56.287 -0.004 0.000 0.816 132 K CB 2.683 35.181 32.500 -0.002 0.000 1.155 132 K HN 0.771 nan 8.250 nan 0.000 0.428 133 A N 2.483 125.299 122.820 -0.007 0.000 2.355 133 A HA 0.646 4.967 4.320 0.001 0.000 0.317 133 A C -0.993 176.585 177.584 -0.011 0.000 1.094 133 A CA -0.739 51.292 52.037 -0.009 0.000 0.764 133 A CB 0.944 19.939 19.000 -0.009 0.000 1.230 133 A HN 0.494 nan 8.150 nan 0.000 0.448 134 K N 0.827 121.219 120.400 -0.013 0.000 2.508 134 K HA 0.587 4.908 4.320 0.001 0.000 0.260 134 K C -0.156 176.432 176.600 -0.019 0.000 0.949 134 K CA -0.379 55.899 56.287 -0.014 0.000 0.834 134 K CB 2.025 34.518 32.500 -0.011 0.000 1.365 134 K HN 0.927 nan 8.250 nan 0.000 0.437 135 T N -1.924 112.618 114.554 -0.019 0.000 2.862 135 T HA 0.277 4.628 4.350 0.001 0.000 0.276 135 T C 0.531 175.215 174.700 -0.026 0.000 0.974 135 T CA -0.339 61.747 62.100 -0.023 0.000 0.966 135 T CB 0.833 69.690 68.868 -0.019 0.000 1.072 135 T HN 0.419 nan 8.240 nan 0.000 0.538 136 N N 0.233 118.912 118.700 -0.034 0.000 2.273 136 N HA 0.127 4.868 4.740 0.001 0.000 0.231 136 N C -0.351 175.135 175.510 -0.040 0.000 1.134 136 N CA -0.160 52.862 53.050 -0.046 0.000 0.856 136 N CB -0.362 38.078 38.487 -0.077 0.000 1.068 136 N HN 0.664 nan 8.380 nan 0.000 0.510 137 E N 0.842 121.026 120.200 -0.027 0.000 2.440 137 E HA -0.299 4.051 4.350 0.001 0.000 0.246 137 E C -0.534 176.054 176.600 -0.020 0.000 1.165 137 E CA 0.565 56.953 56.400 -0.020 0.000 0.726 137 E CB -1.264 28.424 29.700 -0.019 0.000 1.271 137 E HN 0.550 nan 8.360 nan 0.000 0.397 138 K N -2.041 118.347 120.400 -0.020 0.000 3.274 138 K HA -0.219 4.101 4.320 0.001 0.000 0.300 138 K C 0.253 176.839 176.600 -0.023 0.000 1.230 138 K CA 1.136 57.415 56.287 -0.015 0.000 0.884 138 K CB -1.432 31.065 32.500 -0.005 0.000 1.242 138 K HN 0.282 nan 8.250 nan 0.000 0.467 139 L N 0.846 122.044 121.223 -0.042 0.000 2.295 139 L HA 0.479 4.820 4.340 0.001 0.000 0.285 139 L C 1.265 178.076 176.870 -0.098 0.000 1.035 139 L CA 0.576 55.383 54.840 -0.055 0.000 0.806 139 L CB 1.569 43.594 42.059 -0.057 0.000 1.214 139 L HN 0.393 nan 8.230 nan 0.000 0.426 140 G N 1.982 110.734 108.800 -0.079 0.000 2.698 140 G HA2 -0.374 3.586 3.960 0.001 0.000 0.233 140 G HA3 -0.374 3.586 3.960 0.001 0.000 0.233 140 G C 0.159 175.010 174.900 -0.080 0.000 1.352 140 G CA 0.541 45.573 45.100 -0.114 0.000 0.879 140 G HN 0.847 nan 8.290 nan 0.000 0.567 141 Y N -1.119 119.196 120.300 0.025 0.000 2.274 141 Y HA 0.182 4.732 4.550 0.001 0.000 0.290 141 Y C 2.733 178.650 175.900 0.027 0.000 1.145 141 Y CA 1.741 59.857 58.100 0.027 0.000 1.203 141 Y CB -0.659 37.818 38.460 0.029 0.000 0.984 141 Y HN 0.389 nan 8.280 nan 0.000 0.533 142 L N 0.677 121.736 121.223 -0.274 0.000 2.056 142 L HA -0.058 4.282 4.340 0.001 0.000 0.207 142 L C 2.789 179.635 176.870 -0.041 0.000 1.078 142 L CA 1.335 56.118 54.840 -0.094 0.000 0.749 142 L CB -1.075 40.873 42.059 -0.185 0.000 0.901 142 L HN 0.494 nan 8.230 nan 0.000 0.433 143 G N -0.492 108.263 108.800 -0.075 0.000 2.484 143 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 143 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 143 G C 1.665 176.569 174.900 0.006 0.000 1.130 143 G CA 0.069 45.150 45.100 -0.033 0.000 0.784 143 G HN 0.280 nan 8.290 nan 0.000 0.543 144 R N -0.121 120.396 120.500 0.028 0.000 2.310 144 R HA 0.192 4.533 4.340 0.001 0.000 0.202 144 R C 1.613 177.956 176.300 0.072 0.000 0.933 144 R CA 0.421 56.553 56.100 0.053 0.000 1.054 144 R CB 0.156 30.497 30.300 0.068 0.000 0.985 144 R HN 0.325 nan 8.270 nan 0.000 0.489 145 G N 1.659 110.506 108.800 0.078 0.000 2.176 145 G HA2 -0.298 3.663 3.960 0.001 0.000 0.252 145 G HA3 -0.298 3.663 3.960 0.001 0.000 0.252 145 G C 0.385 175.358 174.900 0.121 0.000 1.024 145 G CA 0.420 45.580 45.100 0.100 0.000 0.755 145 G HN 0.445 nan 8.290 nan 0.000 0.507 146 E N -0.674 119.609 120.200 0.138 0.000 2.385 146 E HA 0.385 4.735 4.350 0.001 0.000 0.194 146 E C 1.460 178.143 176.600 0.138 0.000 1.013 146 E CA 0.598 57.078 56.400 0.134 0.000 0.866 146 E CB 0.435 30.223 29.700 0.146 0.000 0.832 146 E HN 0.757 nan 8.360 nan 0.000 0.500 147 G N 0.188 109.095 108.800 0.177 0.000 2.608 147 G HA2 0.590 4.551 3.960 0.001 0.000 0.291 147 G HA3 0.590 4.551 3.960 0.001 0.000 0.291 147 G C -1.554 173.424 174.900 0.131 0.000 1.425 147 G CA -0.791 44.405 45.100 0.160 0.000 0.787 147 G HN -0.026 nan 8.290 nan 0.000 0.484 148 I N 0.332 120.958 120.570 0.093 0.000 2.545 148 I HA 0.433 4.604 4.170 0.001 0.000 0.292 148 I C -0.427 175.706 176.117 0.027 0.000 1.040 148 I CA -0.654 60.673 61.300 0.044 0.000 1.068 148 I CB 2.497 40.498 38.000 0.003 0.000 1.251 148 I HN 0.617 nan 8.210 nan 0.000 0.424 149 E N 4.723 124.925 120.200 0.003 0.000 2.207 149 E HA 0.815 5.166 4.350 0.001 0.000 0.270 149 E C -1.521 175.040 176.600 -0.066 0.000 0.927 149 E CA -0.708 55.655 56.400 -0.061 0.000 0.799 149 E CB 2.258 31.957 29.700 -0.003 0.000 1.172 149 E HN 0.710 nan 8.360 nan 0.000 0.404 150 A N 3.344 126.093 122.820 -0.118 0.000 2.414 150 A HA 0.499 4.819 4.320 0.001 0.000 0.306 150 A C -1.241 176.320 177.584 -0.038 0.000 1.054 150 A CA -0.670 51.330 52.037 -0.061 0.000 0.724 150 A CB 1.677 20.650 19.000 -0.045 0.000 1.267 150 A HN 0.661 nan 8.150 nan 0.000 0.418 151 Q N -0.049 119.766 119.800 0.025 0.000 2.377 151 Q HA 0.756 5.096 4.340 0.001 0.000 0.271 151 Q C -0.658 175.372 176.000 0.049 0.000 1.077 151 Q CA -0.754 55.094 55.803 0.075 0.000 0.820 151 Q CB 2.598 31.393 28.738 0.095 0.000 1.347 151 Q HN 1.102 nan 8.270 nan 0.000 0.444 152 A N 0.831 123.685 122.820 0.057 0.000 2.572 152 A HA 0.933 5.254 4.320 0.001 0.000 0.295 152 A C -1.730 175.874 177.584 0.034 0.000 1.072 152 A CA -0.477 51.581 52.037 0.036 0.000 0.691 152 A CB 1.818 20.835 19.000 0.029 0.000 1.291 152 A HN 0.701 nan 8.150 nan 0.000 0.404 153 A N 0.009 122.840 122.820 0.019 0.000 2.414 153 A HA 0.968 5.288 4.320 0.001 0.000 0.306 153 A C -0.368 177.218 177.584 0.003 0.000 1.054 153 A CA 0.010 52.055 52.037 0.013 0.000 0.724 153 A CB 1.493 20.499 19.000 0.009 0.000 1.267 153 A HN 2.553 nan 8.150 nan 0.000 0.418 154 A N 0.973 123.792 122.820 -0.002 0.000 2.486 154 A HA 0.716 5.036 4.320 0.001 0.000 0.300 154 A C -1.585 175.999 177.584 0.000 0.000 1.048 154 A CA -0.408 51.625 52.037 -0.006 0.000 0.696 154 A CB 1.355 20.342 19.000 -0.023 0.000 1.278 154 A HN 1.735 nan 8.150 nan 0.000 0.405 155 L N 3.156 124.390 121.223 0.018 0.000 2.313 155 L HA 0.804 5.145 4.340 0.001 0.000 0.283 155 L C -0.304 176.621 176.870 0.090 0.000 1.013 155 L CA -0.367 54.505 54.840 0.054 0.000 0.816 155 L CB 1.723 43.812 42.059 0.050 0.000 1.236 155 L HN 1.065 nan 8.230 nan 0.000 0.419 156 V N 3.234 123.214 119.914 0.111 0.000 3.126 156 V HA 0.905 5.025 4.120 0.001 0.000 0.314 156 V C -1.341 174.888 176.094 0.225 0.000 1.138 156 V CA -0.773 61.604 62.300 0.128 0.000 1.034 156 V CB 1.915 33.736 31.823 -0.004 0.000 1.075 156 V HN 0.682 nan 8.190 nan 0.000 0.442 157 V N 1.636 121.671 119.914 0.202 0.000 2.888 157 V HA 0.694 4.815 4.120 0.001 0.000 0.309 157 V C -0.296 175.860 176.094 0.104 0.000 1.114 157 V CA -0.495 61.825 62.300 0.035 0.000 0.940 157 V CB 1.955 33.559 31.823 -0.364 0.000 1.021 157 V HN 1.348 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.504 120.500 0.007 0.000 2.786 158 R HA 0.000 4.341 4.340 0.001 0.000 0.208 158 R CA 0.000 55.979 56.100 -0.202 0.000 0.921 158 R CB 0.000 30.066 30.300 -0.390 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535