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 1u1m_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSREDSQR PGAHLTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKALSKQEMA SAS 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.619 176.600 0.031 0.000 0.988 8 K CA 0.000 56.304 56.287 0.029 0.000 0.838 8 K CB 0.000 32.517 32.500 0.029 0.000 1.064 9 E N 1.713 121.935 120.200 0.037 0.000 2.349 9 E HA 0.264 4.614 4.350 0.000 0.000 0.262 9 E C -2.432 174.191 176.600 0.038 0.000 1.088 9 E CA -1.818 54.606 56.400 0.039 0.000 0.899 9 E CB 0.594 30.322 29.700 0.046 0.000 1.044 9 E HN 0.240 nan 8.360 nan 0.000 0.420 10 P HA -0.102 nan 4.420 nan 0.000 0.265 10 P C 0.449 177.770 177.300 0.034 0.000 1.193 10 P CA 0.172 63.291 63.100 0.031 0.000 0.765 10 P CB 0.621 32.338 31.700 0.029 0.000 0.823 11 E N 2.722 122.936 120.200 0.024 0.000 2.070 11 E HA -0.327 4.023 4.350 0.000 0.000 0.197 11 E C 1.530 178.146 176.600 0.025 0.000 1.004 11 E CA 1.796 58.209 56.400 0.021 0.000 0.805 11 E CB -0.025 29.675 29.700 0.001 0.000 0.744 11 E HN 0.376 nan 8.360 nan 0.000 0.451 12 Q N 0.415 120.227 119.800 0.021 0.000 2.135 12 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 12 Q C 2.154 178.187 176.000 0.056 0.000 0.981 12 Q CA 1.350 57.171 55.803 0.029 0.000 0.856 12 Q CB -0.216 28.536 28.738 0.023 0.000 0.902 12 Q HN 0.375 nan 8.270 nan 0.000 0.425 13 L N -0.584 120.673 121.223 0.057 0.000 2.554 13 L HA 0.097 4.437 4.340 0.000 0.000 0.226 13 L C 1.600 178.521 176.870 0.085 0.000 1.137 13 L CA 0.339 55.221 54.840 0.071 0.000 0.863 13 L CB 0.013 42.111 42.059 0.064 0.000 0.985 13 L HN 0.082 nan 8.230 nan 0.000 0.451 14 R N -0.188 120.365 120.500 0.088 0.000 2.362 14 R HA 0.113 4.453 4.340 0.000 0.000 0.227 14 R C 0.458 176.845 176.300 0.145 0.000 0.905 14 R CA -0.049 56.123 56.100 0.120 0.000 1.067 14 R CB 0.503 30.867 30.300 0.107 0.000 1.078 14 R HN 0.076 nan 8.270 nan 0.000 0.516 15 K N 1.225 121.697 120.400 0.119 0.000 2.207 15 K HA 0.396 4.716 4.320 0.000 0.000 0.255 15 K C -1.071 175.633 176.600 0.174 0.000 0.941 15 K CA -0.442 55.924 56.287 0.131 0.000 0.825 15 K CB 1.142 33.700 32.500 0.096 0.000 1.119 15 K HN -0.090 nan 8.250 nan 0.000 0.430 16 L N 4.442 125.762 121.223 0.163 0.000 2.346 16 L HA 0.481 4.821 4.340 0.000 0.000 0.274 16 L C -0.510 176.446 176.870 0.144 0.000 1.007 16 L CA -1.193 53.724 54.840 0.128 0.000 0.818 16 L CB 1.417 43.468 42.059 -0.013 0.000 1.284 16 L HN 0.650 nan 8.230 nan 0.000 0.424 17 F N 4.439 124.367 119.950 -0.037 0.000 2.396 17 F HA 0.513 5.040 4.527 0.000 0.000 0.343 17 F C -0.422 175.194 175.800 -0.307 0.000 1.104 17 F CA -0.468 57.324 58.000 -0.346 0.000 1.161 17 F CB 0.737 39.562 39.000 -0.291 0.000 1.146 17 F HN 0.126 nan 8.300 nan 0.000 0.522 18 I N 6.279 126.125 120.570 -1.208 0.000 2.437 18 I HA 0.311 4.481 4.170 0.000 0.000 0.279 18 I C 0.421 175.954 176.117 -0.973 0.000 1.028 18 I CA -0.356 60.473 61.300 -0.785 0.000 1.142 18 I CB 0.453 38.158 38.000 -0.492 0.000 1.266 18 I HN 0.759 nan 8.210 nan 0.000 0.461 19 G N 2.791 111.202 108.800 -0.649 0.000 2.477 19 G HA2 0.515 4.475 3.960 0.000 0.000 0.304 19 G HA3 0.515 4.475 3.960 0.000 0.000 0.304 19 G C 0.722 175.584 174.900 -0.063 0.000 1.175 19 G CA -0.121 44.828 45.100 -0.251 0.000 0.907 19 G HN 0.979 nan 8.290 nan 0.000 0.509 20 G N -1.032 107.777 108.800 0.014 0.000 2.249 20 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 20 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 20 G C 0.401 175.296 174.900 -0.008 0.000 1.036 20 G CA 0.297 45.410 45.100 0.022 0.000 0.824 20 G HN 0.621 nan 8.290 nan 0.000 0.504 21 L N 0.662 121.865 121.223 -0.033 0.000 2.456 21 L HA 0.342 4.682 4.340 0.000 0.000 0.272 21 L C 1.540 178.382 176.870 -0.046 0.000 1.189 21 L CA 0.341 55.146 54.840 -0.058 0.000 0.846 21 L CB 1.030 43.036 42.059 -0.089 0.000 1.111 21 L HN 0.399 nan 8.230 nan 0.000 0.475 22 S N 1.767 117.406 115.700 -0.101 0.000 2.584 22 S HA 0.014 4.484 4.470 0.000 0.000 0.270 22 S C 1.099 175.601 174.600 -0.163 0.000 1.346 22 S CA -0.335 57.758 58.200 -0.178 0.000 1.018 22 S CB 0.498 63.490 63.200 -0.346 0.000 0.899 22 S HN 0.426 nan 8.310 nan 0.000 0.542 23 F N 1.143 121.085 119.950 -0.013 0.000 2.269 23 F HA 0.138 4.665 4.527 0.000 0.000 0.301 23 F C 1.864 177.653 175.800 -0.018 0.000 1.082 23 F CA 1.116 59.107 58.000 -0.015 0.000 1.360 23 F CB -0.658 38.337 39.000 -0.008 0.000 1.041 23 F HN 0.630 nan 8.300 nan 0.000 0.512 24 E N 0.365 120.269 120.200 -0.494 0.000 2.230 24 E HA -0.012 4.338 4.350 0.000 0.000 0.192 24 E C 0.401 176.919 176.600 -0.138 0.000 0.987 24 E CA 0.629 56.879 56.400 -0.250 0.000 0.841 24 E CB -0.144 29.317 29.700 -0.398 0.000 0.783 24 E HN 0.300 nan 8.360 nan 0.000 0.481 25 T N 2.232 116.691 114.554 -0.158 0.000 2.908 25 T HA 0.054 4.404 4.350 0.000 0.000 0.301 25 T C 0.375 175.040 174.700 -0.059 0.000 1.019 25 T CA 0.322 62.363 62.100 -0.098 0.000 1.152 25 T CB 0.712 69.522 68.868 -0.097 0.000 0.966 25 T HN 0.185 nan 8.240 nan 0.000 0.540 26 T N -0.421 114.109 114.554 -0.040 0.000 2.888 26 T HA 0.392 4.742 4.350 0.000 0.000 0.288 26 T C 0.637 175.325 174.700 -0.019 0.000 1.063 26 T CA -1.006 61.076 62.100 -0.029 0.000 1.010 26 T CB 1.382 70.240 68.868 -0.018 0.000 1.214 26 T HN 0.253 nan 8.240 nan 0.000 0.533 27 D N 0.460 120.849 120.400 -0.019 0.000 2.149 27 D HA -0.132 4.508 4.640 0.000 0.000 0.194 27 D C 1.956 178.260 176.300 0.007 0.000 1.001 27 D CA 1.384 55.379 54.000 -0.010 0.000 0.849 27 D CB -0.000 40.792 40.800 -0.012 0.000 0.939 27 D HN 0.589 nan 8.370 nan 0.000 0.449 28 E N 0.396 120.598 120.200 0.003 0.000 2.031 28 E HA -0.118 4.232 4.350 0.000 0.000 0.193 28 E C 2.279 178.890 176.600 0.018 0.000 0.994 28 E CA 1.290 57.695 56.400 0.009 0.000 0.800 28 E CB -0.611 29.089 29.700 0.001 0.000 0.752 28 E HN 0.394 nan 8.360 nan 0.000 0.447 29 S N 0.939 116.645 115.700 0.011 0.000 2.402 29 S HA -0.107 4.363 4.470 0.000 0.000 0.229 29 S C 2.068 176.700 174.600 0.052 0.000 1.021 29 S CA 0.715 58.924 58.200 0.015 0.000 0.974 29 S CB -0.337 62.853 63.200 -0.016 0.000 0.800 29 S HN 0.099 nan 8.310 nan 0.000 0.484 30 L N 2.255 123.519 121.223 0.067 0.000 1.988 30 L HA 0.132 4.472 4.340 0.000 0.000 0.207 30 L C 2.779 179.790 176.870 0.235 0.000 1.071 30 L CA 1.931 56.868 54.840 0.162 0.000 0.744 30 L CB -0.900 41.228 42.059 0.114 0.000 0.893 30 L HN 0.345 nan 8.230 nan 0.000 0.433 31 R N -0.980 119.601 120.500 0.135 0.000 2.094 31 R HA -0.233 4.107 4.340 0.000 0.000 0.239 31 R C 2.476 178.843 176.300 0.111 0.000 1.137 31 R CA 2.018 58.185 56.100 0.112 0.000 0.943 31 R CB -0.777 29.551 30.300 0.047 0.000 0.850 31 R HN 0.495 nan 8.270 nan 0.000 0.433 32 S N -0.637 115.107 115.700 0.073 0.000 2.387 32 S HA -0.269 4.201 4.470 0.000 0.000 0.230 32 S C 1.844 176.459 174.600 0.024 0.000 1.035 32 S CA 1.966 60.188 58.200 0.036 0.000 1.014 32 S CB -0.411 62.802 63.200 0.022 0.000 0.836 32 S HN 0.715 nan 8.310 nan 0.000 0.466 33 H N -0.626 118.423 119.070 -0.035 0.000 2.294 33 H HA 0.115 4.671 4.556 0.000 0.000 0.306 33 H C 1.544 176.828 175.328 -0.073 0.000 1.065 33 H CA 2.054 58.028 56.048 -0.123 0.000 1.343 33 H CB -0.539 29.072 29.762 -0.253 0.000 1.396 33 H HN 0.473 nan 8.280 nan 0.000 0.506 34 F N 1.274 121.414 119.950 0.315 0.000 2.451 34 F HA -0.002 4.525 4.527 0.000 0.000 0.299 34 F C 2.127 178.127 175.800 0.333 0.000 1.101 34 F CA 0.842 59.101 58.000 0.432 0.000 1.436 34 F CB -0.128 39.040 39.000 0.280 0.000 1.074 34 F HN 0.346 nan 8.300 nan 0.000 0.553 35 E N -0.099 120.233 120.200 0.221 0.000 2.409 35 E HA -0.199 4.151 4.350 0.000 0.000 0.198 35 E C 1.736 178.348 176.600 0.020 0.000 1.024 35 E CA 0.448 56.931 56.400 0.137 0.000 0.861 35 E CB -0.240 29.485 29.700 0.043 0.000 0.788 35 E HN 0.586 nan 8.360 nan 0.000 0.521 36 Q N -0.807 118.853 119.800 -0.233 0.000 2.500 36 Q HA -0.115 4.225 4.340 0.000 0.000 0.213 36 Q C 0.769 176.311 176.000 -0.763 0.000 0.974 36 Q CA 0.644 56.041 55.803 -0.677 0.000 0.918 36 Q CB 0.187 28.124 28.738 -1.335 0.000 0.980 36 Q HN 0.432 nan 8.270 nan 0.000 0.505 37 W N -0.165 121.221 121.300 0.143 0.000 2.653 37 W HA 0.450 5.110 4.660 0.000 0.000 0.391 37 W C 0.331 176.901 176.519 0.087 0.000 0.962 37 W CA 0.325 57.726 57.345 0.094 0.000 1.900 37 W CB 1.095 30.601 29.460 0.077 0.000 1.176 37 W HN 0.054 nan 8.180 nan 0.000 0.582 38 G N 0.172 109.184 108.800 0.354 0.000 2.369 38 G HA2 0.029 3.989 3.960 0.000 0.000 0.293 38 G HA3 0.029 3.989 3.960 0.000 0.000 0.293 38 G C -1.100 174.027 174.900 0.377 0.000 1.301 38 G CA -0.965 44.345 45.100 0.350 0.000 0.913 38 G HN -0.284 nan 8.290 nan 0.000 0.540 39 T N 1.440 116.174 114.554 0.299 0.000 2.761 39 T HA 0.497 4.847 4.350 0.000 0.000 0.296 39 T C 0.578 175.363 174.700 0.142 0.000 0.934 39 T CA 0.071 62.277 62.100 0.176 0.000 1.091 39 T CB 0.389 69.329 68.868 0.121 0.000 0.896 39 T HN 0.452 nan 8.240 nan 0.000 0.515 40 L N 3.988 125.219 121.223 0.014 0.000 2.276 40 L HA 0.298 4.638 4.340 0.000 0.000 0.286 40 L C 1.827 178.667 176.870 -0.048 0.000 1.061 40 L CA -0.504 54.264 54.840 -0.120 0.000 0.807 40 L CB 1.170 43.135 42.059 -0.157 0.000 1.177 40 L HN 0.802 nan 8.230 nan 0.000 0.429 41 T N -2.560 111.967 114.554 -0.045 0.000 3.060 41 T HA 0.123 4.473 4.350 0.000 0.000 0.249 41 T C 0.157 174.839 174.700 -0.029 0.000 1.079 41 T CA -0.062 62.028 62.100 -0.016 0.000 1.013 41 T CB 0.166 69.038 68.868 0.007 0.000 0.975 41 T HN 0.517 nan 8.240 nan 0.000 0.518 42 D N -0.878 119.490 120.400 -0.054 0.000 2.706 42 D HA 0.473 5.113 4.640 0.000 0.000 0.225 42 D C -2.008 174.257 176.300 -0.058 0.000 1.241 42 D CA -0.554 53.419 54.000 -0.044 0.000 0.784 42 D CB 1.827 42.604 40.800 -0.039 0.000 1.521 42 D HN 0.172 nan 8.370 nan 0.000 0.461 43 C N 3.350 122.631 119.300 -0.032 0.000 3.050 43 C HA 0.764 5.224 4.460 0.000 0.000 0.416 43 C C -1.867 173.120 174.990 -0.005 0.000 0.994 43 C CA -0.278 58.726 59.018 -0.024 0.000 1.222 43 C CB 0.002 27.728 27.740 -0.024 0.000 1.612 43 C HN 0.532 nan 8.230 nan 0.000 0.550 44 V N 6.474 126.393 119.914 0.009 0.000 3.147 44 V HA 0.754 4.874 4.120 0.000 0.000 0.299 44 V C -1.525 174.547 176.094 -0.035 0.000 1.302 44 V CA -0.320 61.979 62.300 -0.002 0.000 1.015 44 V CB 2.545 34.375 31.823 0.013 0.000 1.086 44 V HN 0.795 nan 8.190 nan 0.000 0.437 45 V N 6.575 126.439 119.914 -0.082 0.000 2.384 45 V HA 0.495 4.615 4.120 0.000 0.000 0.287 45 V C 0.121 176.086 176.094 -0.214 0.000 1.020 45 V CA -0.520 61.678 62.300 -0.170 0.000 0.850 45 V CB 1.470 33.214 31.823 -0.131 0.000 0.987 45 V HN 0.887 nan 8.190 nan 0.000 0.436 46 M N 5.875 125.224 119.600 -0.417 0.000 2.188 46 M HA 0.409 4.889 4.480 0.000 0.000 0.354 46 M C 0.215 176.323 176.300 -0.319 0.000 1.342 46 M CA 0.738 55.787 55.300 -0.418 0.000 1.117 46 M CB 0.077 32.190 32.600 -0.812 0.000 1.670 46 M HN 0.524 nan 8.290 nan 0.000 0.466 47 R N 0.876 121.285 120.500 -0.151 0.000 2.919 47 R HA 0.427 4.767 4.340 0.000 0.000 0.260 47 R C -1.062 175.219 176.300 -0.031 0.000 1.067 47 R CA -1.145 54.906 56.100 -0.082 0.000 1.003 47 R CB 1.237 31.505 30.300 -0.054 0.000 1.192 47 R HN 0.561 nan 8.270 nan 0.000 0.488 48 D N 0.903 121.300 120.400 -0.006 0.000 2.390 48 D HA 0.095 4.735 4.640 0.000 0.000 0.249 48 D C -1.648 174.659 176.300 0.010 0.000 1.144 48 D CA -1.636 52.373 54.000 0.015 0.000 0.880 48 D CB 1.290 42.102 40.800 0.021 0.000 1.182 48 D HN 0.071 nan 8.370 nan 0.000 0.451 49 P HA -0.161 nan 4.420 nan 0.000 0.216 49 P C 0.214 177.520 177.300 0.009 0.000 1.157 49 P CA 1.405 64.513 63.100 0.013 0.000 0.880 49 P CB 0.204 31.915 31.700 0.018 0.000 0.791 50 N N -1.703 117.003 118.700 0.011 0.000 2.202 50 N HA -0.090 4.650 4.740 0.000 0.000 0.191 50 N C 1.746 177.260 175.510 0.007 0.000 1.054 50 N CA 1.909 54.964 53.050 0.008 0.000 0.877 50 N CB -1.657 36.836 38.487 0.010 0.000 1.057 50 N HN 0.136 nan 8.380 nan 0.000 0.456 51 T N -0.627 113.932 114.554 0.008 0.000 2.896 51 T HA -0.167 4.183 4.350 0.000 0.000 0.270 51 T C 0.631 175.334 174.700 0.004 0.000 1.104 51 T CA 1.034 63.137 62.100 0.006 0.000 1.115 51 T CB -0.335 68.537 68.868 0.007 0.000 0.843 51 T HN 0.129 nan 8.240 nan 0.000 0.523 52 K N -0.549 119.853 120.400 0.003 0.000 3.274 52 K HA -0.143 4.177 4.320 0.000 0.000 0.305 52 K C 0.413 177.011 176.600 -0.002 0.000 1.225 52 K CA 0.664 56.950 56.287 -0.001 0.000 0.904 52 K CB -1.242 31.257 32.500 -0.001 0.000 1.227 52 K HN 0.486 nan 8.250 nan 0.000 0.453 53 R N 1.450 121.952 120.500 0.003 0.000 2.582 53 R HA 0.158 4.498 4.340 0.000 0.000 0.271 53 R C 0.284 176.583 176.300 -0.001 0.000 1.078 53 R CA 0.145 56.250 56.100 0.009 0.000 1.127 53 R CB 1.012 31.321 30.300 0.014 0.000 1.038 53 R HN 0.147 nan 8.270 nan 0.000 0.500 54 S N 1.241 116.943 115.700 0.004 0.000 2.562 54 S HA 0.067 4.537 4.470 0.000 0.000 0.281 54 S C 0.948 175.541 174.600 -0.013 0.000 1.333 54 S CA -0.012 58.172 58.200 -0.027 0.000 1.052 54 S CB 0.450 63.644 63.200 -0.009 0.000 0.884 54 S HN 0.516 nan 8.310 nan 0.000 0.506 55 R N 2.683 123.142 120.500 -0.068 0.000 2.334 55 R HA 0.192 4.532 4.340 0.000 0.000 0.220 55 R C 1.418 177.805 176.300 0.144 0.000 0.917 55 R CA 0.502 56.629 56.100 0.045 0.000 1.073 55 R CB -0.114 30.226 30.300 0.066 0.000 1.056 55 R HN 0.969 nan 8.270 nan 0.000 0.506 56 G N 1.770 110.593 108.800 0.039 0.000 2.176 56 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 56 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 56 G C -0.168 174.804 174.900 0.121 0.000 1.024 56 G CA 0.639 45.787 45.100 0.080 0.000 0.755 56 G HN 0.439 nan 8.290 nan 0.000 0.507 57 F N -2.602 117.262 119.950 -0.143 0.000 2.719 57 F HA 0.789 5.316 4.527 0.000 0.000 0.309 57 F C 0.107 175.685 175.800 -0.370 0.000 1.138 57 F CA -0.481 57.314 58.000 -0.342 0.000 0.943 57 F CB 0.779 39.584 39.000 -0.324 0.000 1.304 57 F HN 0.826 nan 8.300 nan 0.000 0.445 58 G N 0.418 108.913 108.800 -0.509 0.000 2.706 58 G HA2 0.695 4.655 3.960 0.000 0.000 0.307 58 G HA3 0.695 4.655 3.960 0.000 0.000 0.307 58 G C -2.508 172.018 174.900 -0.623 0.000 1.307 58 G CA -0.981 43.845 45.100 -0.456 0.000 0.790 58 G HN 0.679 nan 8.290 nan 0.000 0.503 59 F N -0.501 119.355 119.950 -0.157 0.000 2.601 59 F HA 0.626 5.153 4.527 0.000 0.000 0.309 59 F C -0.004 175.690 175.800 -0.176 0.000 1.089 59 F CA -0.830 57.090 58.000 -0.134 0.000 0.940 59 F CB 2.699 41.681 39.000 -0.030 0.000 1.273 59 F HN 0.466 nan 8.300 nan 0.000 0.450 60 V N -0.949 118.938 119.914 -0.044 0.000 2.789 60 V HA 0.908 5.029 4.120 0.000 0.000 0.311 60 V C -0.897 175.102 176.094 -0.159 0.000 1.073 60 V CA -0.465 61.722 62.300 -0.188 0.000 0.921 60 V CB 1.602 33.174 31.823 -0.420 0.000 1.009 60 V HN 0.744 nan 8.190 nan 0.000 0.426 61 T N 4.212 118.650 114.554 -0.194 0.000 2.879 61 T HA 0.668 5.018 4.350 0.000 0.000 0.290 61 T C -1.070 173.530 174.700 -0.167 0.000 0.993 61 T CA -0.158 61.885 62.100 -0.096 0.000 0.975 61 T CB 1.105 69.959 68.868 -0.025 0.000 0.981 61 T HN 0.652 nan 8.240 nan 0.000 0.439 62 Y N 0.547 120.875 120.300 0.045 0.000 2.458 62 Y HA 0.545 5.095 4.550 0.000 0.000 0.322 62 Y C 1.558 177.486 175.900 0.048 0.000 1.259 62 Y CA -0.960 57.175 58.100 0.059 0.000 1.302 62 Y CB 0.742 39.247 38.460 0.076 0.000 1.314 62 Y HN 0.737 nan 8.280 nan 0.000 0.509 63 A N 0.016 122.977 122.820 0.235 0.000 2.119 63 A HA 0.103 4.423 4.320 0.000 0.000 0.216 63 A C 0.621 178.278 177.584 0.122 0.000 1.152 63 A CA 1.441 53.560 52.037 0.136 0.000 0.708 63 A CB -0.734 18.332 19.000 0.110 0.000 0.805 63 A HN 0.692 nan 8.150 nan 0.000 0.460 64 T N -5.945 108.698 114.554 0.148 0.000 2.894 64 T HA 0.429 4.779 4.350 0.000 0.000 0.309 64 T C 0.505 175.252 174.700 0.078 0.000 1.208 64 T CA 0.005 62.160 62.100 0.092 0.000 1.016 64 T CB 1.408 70.313 68.868 0.061 0.000 1.192 64 T HN 0.016 nan 8.240 nan 0.000 0.491 65 V N 1.090 121.036 119.914 0.054 0.000 2.626 65 V HA -0.073 4.047 4.120 0.000 0.000 0.252 65 V C 2.730 178.822 176.094 -0.003 0.000 1.067 65 V CA 2.128 64.451 62.300 0.039 0.000 1.081 65 V CB -0.857 30.991 31.823 0.041 0.000 0.686 65 V HN 1.064 nan 8.190 nan 0.000 0.468 66 E N 0.429 120.626 120.200 -0.005 0.000 2.085 66 E HA -0.282 4.068 4.350 0.000 0.000 0.194 66 E C 2.146 178.704 176.600 -0.070 0.000 0.994 66 E CA 1.715 58.101 56.400 -0.024 0.000 0.801 66 E CB -0.000 29.696 29.700 -0.006 0.000 0.743 66 E HN 0.723 nan 8.360 nan 0.000 0.453 67 E N -0.347 119.788 120.200 -0.109 0.000 2.106 67 E HA -0.139 4.211 4.350 0.000 0.000 0.192 67 E C 2.138 178.408 176.600 -0.551 0.000 0.984 67 E CA 1.101 57.326 56.400 -0.291 0.000 0.806 67 E CB 0.177 29.709 29.700 -0.278 0.000 0.750 67 E HN 0.115 nan 8.360 nan 0.000 0.458 68 V N 1.942 121.641 119.914 -0.359 0.000 2.295 68 V HA -0.273 3.847 4.120 0.000 0.000 0.246 68 V C 1.684 177.689 176.094 -0.148 0.000 1.049 68 V CA 1.967 64.137 62.300 -0.216 0.000 1.024 68 V CB -0.438 31.398 31.823 0.022 0.000 0.648 68 V HN 0.246 nan 8.190 nan 0.000 0.447 69 D N 0.316 120.657 120.400 -0.097 0.000 2.144 69 D HA -0.131 4.509 4.640 0.000 0.000 0.199 69 D C 2.224 178.473 176.300 -0.086 0.000 0.984 69 D CA 1.630 55.591 54.000 -0.066 0.000 0.834 69 D CB -0.235 40.540 40.800 -0.041 0.000 0.955 69 D HN 0.460 nan 8.370 nan 0.000 0.465 70 A N 1.242 123.999 122.820 -0.104 0.000 1.877 70 A HA -0.057 4.263 4.320 0.000 0.000 0.216 70 A C 2.365 179.832 177.584 -0.195 0.000 1.186 70 A CA 2.232 54.228 52.037 -0.069 0.000 0.620 70 A CB -0.734 18.280 19.000 0.023 0.000 0.822 70 A HN 0.236 nan 8.150 nan 0.000 0.443 71 A N -0.877 121.786 122.820 -0.262 0.000 1.883 71 A HA -0.161 4.159 4.320 0.000 0.000 0.217 71 A C 2.172 179.673 177.584 -0.139 0.000 1.186 71 A CA 2.144 53.969 52.037 -0.353 0.000 0.624 71 A CB -0.507 18.437 19.000 -0.093 0.000 0.822 71 A HN 0.419 nan 8.150 nan 0.000 0.444 72 M N 0.351 119.909 119.600 -0.071 0.000 2.159 72 M HA -0.091 4.389 4.480 0.000 0.000 0.263 72 M C 1.392 177.661 176.300 -0.053 0.000 1.063 72 M CA 1.084 56.378 55.300 -0.010 0.000 1.110 72 M CB -1.608 30.982 32.600 -0.017 0.000 1.374 72 M HN 0.405 nan 8.290 nan 0.000 0.411 73 N N 0.523 119.169 118.700 -0.090 0.000 2.520 73 N HA -0.015 4.725 4.740 0.000 0.000 0.185 73 N C 1.216 176.651 175.510 -0.125 0.000 1.068 73 N CA 1.005 54.004 53.050 -0.084 0.000 0.911 73 N CB -0.065 38.389 38.487 -0.056 0.000 0.961 73 N HN 0.315 nan 8.380 nan 0.000 0.446 74 A N 0.608 123.283 122.820 -0.241 0.000 2.307 74 A HA 0.121 4.441 4.320 0.000 0.000 0.218 74 A C 0.851 178.099 177.584 -0.561 0.000 1.228 74 A CA -0.228 51.578 52.037 -0.384 0.000 0.857 74 A CB -0.006 18.519 19.000 -0.793 0.000 0.897 74 A HN 0.100 nan 8.150 nan 0.000 0.495 75 R N 1.314 121.610 120.500 -0.340 0.000 2.694 75 R HA 0.289 4.629 4.340 0.000 0.000 0.268 75 R C -2.068 174.123 176.300 -0.181 0.000 1.061 75 R CA -1.029 54.912 56.100 -0.265 0.000 1.133 75 R CB 0.052 30.337 30.300 -0.025 0.000 1.020 75 R HN 0.294 nan 8.270 nan 0.000 0.475 76 P HA 0.117 nan 4.420 nan 0.000 0.277 76 P C -1.108 176.085 177.300 -0.177 0.000 1.240 76 P CA -0.140 62.909 63.100 -0.085 0.000 0.798 76 P CB 0.957 32.650 31.700 -0.012 0.000 0.979 77 H N 1.237 120.332 119.070 0.041 0.000 2.476 77 H HA 0.311 4.867 4.556 0.000 0.000 0.328 77 H C -0.080 175.217 175.328 -0.053 0.000 1.073 77 H CA -0.379 55.692 56.048 0.039 0.000 1.229 77 H CB 1.971 31.788 29.762 0.092 0.000 1.432 77 H HN 0.399 nan 8.280 nan 0.000 0.477 78 K N 3.291 123.700 120.400 0.015 0.000 2.339 78 K HA 0.415 4.735 4.320 0.000 0.000 0.264 78 K C -1.349 175.102 176.600 -0.248 0.000 0.986 78 K CA -0.610 55.637 56.287 -0.067 0.000 0.866 78 K CB 0.873 33.368 32.500 -0.008 0.000 1.103 78 K HN 0.250 nan 8.250 nan 0.000 0.441 79 V N 4.420 124.170 119.914 -0.272 0.000 2.444 79 V HA 0.204 4.324 4.120 0.000 0.000 0.294 79 V C -0.506 175.483 176.094 -0.175 0.000 1.022 79 V CA -0.735 61.367 62.300 -0.330 0.000 0.850 79 V CB 1.563 33.178 31.823 -0.346 0.000 0.992 79 V HN 1.004 nan 8.190 nan 0.000 0.426 80 D N 4.080 124.400 120.400 -0.133 0.000 2.723 80 D HA -0.192 4.448 4.640 0.000 0.000 0.236 80 D C 1.319 177.541 176.300 -0.130 0.000 1.138 80 D CA 1.614 55.538 54.000 -0.127 0.000 0.676 80 D CB -1.043 39.659 40.800 -0.165 0.000 1.069 80 D HN 1.481 nan 8.370 nan 0.000 0.430 81 G N -0.296 108.450 108.800 -0.090 0.000 2.162 81 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 81 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 81 G C 0.322 175.185 174.900 -0.062 0.000 0.976 81 G CA 0.774 45.834 45.100 -0.066 0.000 0.655 81 G HN 0.624 nan 8.290 nan 0.000 0.533 82 R N -0.052 120.400 120.500 -0.079 0.000 2.534 82 R HA 0.626 4.966 4.340 0.000 0.000 0.301 82 R C -0.099 176.176 176.300 -0.042 0.000 0.961 82 R CA -0.644 55.422 56.100 -0.056 0.000 0.871 82 R CB 1.649 31.905 30.300 -0.075 0.000 1.170 82 R HN 0.246 nan 8.270 nan 0.000 0.446 83 V N 6.138 126.045 119.914 -0.013 0.000 2.470 83 V HA 0.190 4.310 4.120 0.000 0.000 0.276 83 V C 0.529 176.633 176.094 0.017 0.000 1.040 83 V CA -0.240 62.064 62.300 0.007 0.000 1.008 83 V CB 0.661 32.497 31.823 0.021 0.000 0.990 83 V HN 0.647 nan 8.190 nan 0.000 0.477 84 V N 2.459 122.393 119.914 0.033 0.000 3.109 84 V HA 0.639 4.759 4.120 0.000 0.000 0.317 84 V C -0.062 176.080 176.094 0.080 0.000 1.074 84 V CA -0.772 61.553 62.300 0.040 0.000 1.033 84 V CB 1.760 33.607 31.823 0.041 0.000 1.111 84 V HN 0.885 nan 8.190 nan 0.000 0.458 85 E N 2.349 122.584 120.200 0.059 0.000 2.255 85 E HA 0.508 4.858 4.350 0.000 0.000 0.245 85 E C -2.822 173.833 176.600 0.091 0.000 0.909 85 E CA -2.226 54.228 56.400 0.090 0.000 0.747 85 E CB 1.678 31.425 29.700 0.078 0.000 1.215 85 E HN 0.688 nan 8.360 nan 0.000 0.424 86 P HA 0.222 nan 4.420 nan 0.000 0.280 86 P C -1.366 176.027 177.300 0.155 0.000 1.244 86 P CA -0.357 62.781 63.100 0.063 0.000 0.784 86 P CB 0.926 32.651 31.700 0.042 0.000 0.913 87 K N 1.843 122.350 120.400 0.178 0.000 2.508 87 K HA 0.455 4.775 4.320 0.000 0.000 0.260 87 K C -0.421 176.283 176.600 0.172 0.000 0.949 87 K CA -1.079 55.328 56.287 0.199 0.000 0.834 87 K CB 1.826 34.429 32.500 0.172 0.000 1.365 87 K HN 0.192 nan 8.250 nan 0.000 0.437 88 R N 0.952 121.538 120.500 0.145 0.000 2.538 88 R HA 0.071 4.411 4.340 0.000 0.000 0.282 88 R C -0.086 176.307 176.300 0.155 0.000 1.009 88 R CA -0.066 56.113 56.100 0.132 0.000 1.063 88 R CB 0.051 30.415 30.300 0.106 0.000 0.945 88 R HN 0.766 nan 8.270 nan 0.000 0.414 89 A N 3.683 126.622 122.820 0.198 0.000 2.491 89 A HA 0.208 4.528 4.320 0.000 0.000 0.261 89 A C 0.229 177.915 177.584 0.169 0.000 1.101 89 A CA -0.383 51.811 52.037 0.263 0.000 0.772 89 A CB 0.364 19.558 19.000 0.323 0.000 1.043 89 A HN 0.447 nan 8.150 nan 0.000 0.501 90 V N 4.126 124.133 119.914 0.154 0.000 2.407 90 V HA 0.296 4.416 4.120 0.000 0.000 0.278 90 V C 1.025 177.194 176.094 0.125 0.000 1.037 90 V CA 0.037 62.416 62.300 0.131 0.000 0.900 90 V CB 1.184 33.112 31.823 0.175 0.000 0.983 90 V HN 1.141 nan 8.190 nan 0.000 0.459 91 S N 5.413 121.158 115.700 0.076 0.000 2.559 91 S HA 0.062 4.532 4.470 0.000 0.000 0.282 91 S C 1.180 175.813 174.600 0.056 0.000 1.336 91 S CA -0.004 58.225 58.200 0.048 0.000 1.037 91 S CB 0.378 63.591 63.200 0.022 0.000 0.853 91 S HN 0.673 nan 8.310 nan 0.000 0.523 92 R N 1.050 121.573 120.500 0.038 0.000 2.105 92 R HA -0.140 4.200 4.340 0.000 0.000 0.239 92 R C 2.460 178.773 176.300 0.023 0.000 1.135 92 R CA 1.826 57.950 56.100 0.041 0.000 0.967 92 R CB -0.412 29.902 30.300 0.023 0.000 0.861 92 R HN 0.925 nan 8.270 nan 0.000 0.442 93 E N 0.836 121.041 120.200 0.009 0.000 2.017 93 E HA -0.212 4.138 4.350 0.000 0.000 0.193 93 E C 1.110 177.700 176.600 -0.017 0.000 0.997 93 E CA 1.584 57.981 56.400 -0.005 0.000 0.804 93 E CB 0.052 29.747 29.700 -0.009 0.000 0.757 93 E HN 0.240 nan 8.360 nan 0.000 0.448 94 D N 0.078 120.469 120.400 -0.014 0.000 2.219 94 D HA -0.067 4.573 4.640 0.000 0.000 0.205 94 D C 1.947 178.201 176.300 -0.077 0.000 0.970 94 D CA 0.553 54.532 54.000 -0.035 0.000 0.851 94 D CB -0.182 40.607 40.800 -0.018 0.000 0.943 94 D HN 0.039 nan 8.370 nan 0.000 0.488 95 S N 0.661 116.337 115.700 -0.040 0.000 2.465 95 S HA -0.133 4.337 4.470 0.000 0.000 0.241 95 S C 1.820 176.316 174.600 -0.173 0.000 1.000 95 S CA 0.723 58.858 58.200 -0.110 0.000 0.964 95 S CB 0.045 63.327 63.200 0.136 0.000 0.763 95 S HN 0.277 nan 8.310 nan 0.000 0.512 96 Q N 0.839 120.580 119.800 -0.098 0.000 2.096 96 Q HA 0.116 4.456 4.340 0.000 0.000 0.197 96 Q C 0.620 176.553 176.000 -0.112 0.000 0.964 96 Q CA 0.624 56.376 55.803 -0.085 0.000 0.838 96 Q CB -0.263 28.444 28.738 -0.050 0.000 0.906 96 Q HN 0.374 nan 8.270 nan 0.000 0.444 97 R N 1.997 122.427 120.500 -0.117 0.000 2.583 97 R HA 0.061 4.401 4.340 0.000 0.000 0.274 97 R C -2.134 174.079 176.300 -0.145 0.000 0.998 97 R CA -1.018 55.014 56.100 -0.115 0.000 1.081 97 R CB -1.049 29.189 30.300 -0.102 0.000 0.940 97 R HN 0.053 nan 8.270 nan 0.000 0.413 98 P HA 0.024 nan 4.420 nan 0.000 0.268 98 P C 0.634 177.858 177.300 -0.128 0.000 1.204 98 P CA 0.742 63.771 63.100 -0.119 0.000 0.768 98 P CB 0.594 32.238 31.700 -0.094 0.000 0.842 99 G N 2.845 111.565 108.800 -0.134 0.000 2.189 99 G HA2 -0.373 3.587 3.960 0.000 0.000 0.267 99 G HA3 -0.373 3.587 3.960 0.000 0.000 0.267 99 G C 1.252 176.062 174.900 -0.149 0.000 0.975 99 G CA 0.536 45.565 45.100 -0.118 0.000 0.644 99 G HN 0.665 nan 8.290 nan 0.000 0.537 100 A N -0.288 122.387 122.820 -0.240 0.000 1.997 100 A HA -0.089 4.231 4.320 0.000 0.000 0.221 100 A C 1.674 179.118 177.584 -0.234 0.000 1.172 100 A CA 2.222 54.089 52.037 -0.283 0.000 0.645 100 A CB -0.551 18.190 19.000 -0.431 0.000 0.813 100 A HN 0.864 nan 8.150 nan 0.000 0.454 101 H N -1.608 117.386 119.070 -0.127 0.000 2.549 101 H HA 0.399 4.955 4.556 0.000 0.000 0.279 101 H C -0.107 175.125 175.328 -0.161 0.000 1.018 101 H CA -0.778 55.161 56.048 -0.182 0.000 1.175 101 H CB 0.123 29.730 29.762 -0.258 0.000 1.485 101 H HN 0.315 nan 8.280 nan 0.000 0.543 102 L N 1.393 122.598 121.223 -0.030 0.000 2.461 102 L HA 0.041 4.381 4.340 0.000 0.000 0.272 102 L C 0.390 177.225 176.870 -0.057 0.000 1.197 102 L CA 0.191 55.003 54.840 -0.046 0.000 0.836 102 L CB 0.651 42.684 42.059 -0.043 0.000 1.105 102 L HN 0.122 nan 8.230 nan 0.000 0.477 103 T N 3.129 117.634 114.554 -0.083 0.000 2.875 103 T HA 0.406 4.756 4.350 0.000 0.000 0.307 103 T C -0.106 174.573 174.700 -0.035 0.000 1.013 103 T CA -0.406 61.618 62.100 -0.126 0.000 0.970 103 T CB 0.220 68.966 68.868 -0.203 0.000 0.986 103 T HN 0.416 nan 8.240 nan 0.000 0.536 104 V N 1.358 121.283 119.914 0.018 0.000 2.914 104 V HA 0.641 4.761 4.120 0.000 0.000 0.314 104 V C 0.189 176.342 176.094 0.098 0.000 1.084 104 V CA -1.127 61.202 62.300 0.048 0.000 0.963 104 V CB 2.427 34.270 31.823 0.034 0.000 1.025 104 V HN 0.565 nan 8.190 nan 0.000 0.432 105 K N 0.705 121.167 120.400 0.103 0.000 2.358 105 K HA 0.334 4.654 4.320 0.000 0.000 0.200 105 K C 0.289 177.003 176.600 0.190 0.000 1.030 105 K CA -0.081 56.294 56.287 0.148 0.000 1.097 105 K CB 0.612 33.192 32.500 0.133 0.000 0.862 105 K HN 0.679 nan 8.250 nan 0.000 0.534 106 K N 2.135 122.617 120.400 0.137 0.000 2.259 106 K HA 0.364 4.684 4.320 0.000 0.000 0.252 106 K C -0.972 175.736 176.600 0.180 0.000 0.936 106 K CA -0.670 55.707 56.287 0.150 0.000 0.810 106 K CB 1.207 33.753 32.500 0.077 0.000 1.143 106 K HN 0.014 nan 8.250 nan 0.000 0.427 107 I N 0.473 121.159 120.570 0.194 0.000 2.603 107 I HA 0.497 4.667 4.170 0.000 0.000 0.300 107 I C -0.843 175.427 176.117 0.255 0.000 1.017 107 I CA -1.110 60.290 61.300 0.166 0.000 1.098 107 I CB 1.401 39.404 38.000 0.005 0.000 1.279 107 I HN 0.509 nan 8.210 nan 0.000 0.437 108 F N 5.894 125.903 119.950 0.098 0.000 2.405 108 F HA 0.655 5.182 4.527 0.000 0.000 0.355 108 F C -0.881 174.874 175.800 -0.075 0.000 1.121 108 F CA -0.538 57.435 58.000 -0.045 0.000 1.112 108 F CB 1.303 40.291 39.000 -0.021 0.000 1.126 108 F HN 0.251 nan 8.300 nan 0.000 0.481 109 V N 6.530 126.045 119.914 -0.665 0.000 2.313 109 V HA 0.605 4.725 4.120 0.000 0.000 0.278 109 V C 0.350 176.068 176.094 -0.627 0.000 1.017 109 V CA -0.510 61.564 62.300 -0.376 0.000 0.823 109 V CB 0.783 32.534 31.823 -0.120 0.000 1.010 109 V HN 0.990 nan 8.190 nan 0.000 0.443 110 G N 2.087 110.658 108.800 -0.383 0.000 2.420 110 G HA2 0.599 4.559 3.960 0.000 0.000 0.331 110 G HA3 0.599 4.559 3.960 0.000 0.000 0.331 110 G C 0.594 175.496 174.900 0.002 0.000 1.168 110 G CA -0.178 44.806 45.100 -0.193 0.000 0.936 110 G HN 1.519 nan 8.290 nan 0.000 0.479 111 G N 0.009 108.825 108.800 0.025 0.000 2.130 111 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 111 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 111 G C 0.346 175.248 174.900 0.002 0.000 0.999 111 G CA 0.131 45.248 45.100 0.029 0.000 0.686 111 G HN 1.564 nan 8.290 nan 0.000 0.515 112 I N -1.776 118.784 120.570 -0.017 0.000 2.428 112 I HA 0.625 4.795 4.170 0.000 0.000 0.289 112 I C 0.647 176.741 176.117 -0.037 0.000 1.019 112 I CA -1.060 60.220 61.300 -0.034 0.000 1.351 112 I CB 0.777 38.746 38.000 -0.052 0.000 1.412 112 I HN -0.067 nan 8.210 nan 0.000 0.513 113 K N 4.323 124.697 120.400 -0.043 0.000 2.527 113 K HA -0.057 4.263 4.320 0.000 0.000 0.278 113 K C 1.307 177.884 176.600 -0.040 0.000 0.981 113 K CA 0.506 56.768 56.287 -0.041 0.000 1.009 113 K CB 0.675 33.152 32.500 -0.038 0.000 0.895 113 K HN 0.832 nan 8.250 nan 0.000 0.493 114 E N 2.037 122.220 120.200 -0.028 0.000 2.160 114 E HA -0.262 4.088 4.350 0.000 0.000 0.195 114 E C 0.669 177.263 176.600 -0.010 0.000 0.991 114 E CA 1.712 58.099 56.400 -0.023 0.000 0.810 114 E CB -0.045 29.646 29.700 -0.015 0.000 0.742 114 E HN 0.662 nan 8.360 nan 0.000 0.466 115 D N 1.132 121.532 120.400 -0.001 0.000 2.325 115 D HA -0.027 4.613 4.640 0.000 0.000 0.234 115 D C -0.249 176.089 176.300 0.063 0.000 1.122 115 D CA 0.009 54.029 54.000 0.034 0.000 0.850 115 D CB -0.212 40.615 40.800 0.044 0.000 0.921 115 D HN -0.092 nan 8.370 nan 0.000 0.513 116 T N 1.084 115.647 114.554 0.014 0.000 2.870 116 T HA 0.196 4.546 4.350 0.000 0.000 0.300 116 T C 0.106 174.897 174.700 0.153 0.000 0.989 116 T CA 0.052 62.183 62.100 0.053 0.000 1.139 116 T CB 1.395 70.242 68.868 -0.035 0.000 0.920 116 T HN 0.146 nan 8.240 nan 0.000 0.537 117 E N 1.324 121.716 120.200 0.319 0.000 2.320 117 E HA 0.233 4.583 4.350 0.000 0.000 0.264 117 E C 0.850 177.381 176.600 -0.115 0.000 0.923 117 E CA -0.818 55.601 56.400 0.031 0.000 0.796 117 E CB 1.497 31.217 29.700 0.032 0.000 1.262 117 E HN 0.594 nan 8.360 nan 0.000 0.428 118 E N 0.922 121.098 120.200 -0.040 0.000 2.130 118 E HA -0.271 4.079 4.350 0.000 0.000 0.196 118 E C 1.788 178.361 176.600 -0.045 0.000 0.998 118 E CA 1.369 57.758 56.400 -0.018 0.000 0.806 118 E CB -0.246 29.465 29.700 0.018 0.000 0.738 118 E HN 0.590 nan 8.360 nan 0.000 0.459 119 H N 0.435 119.462 119.070 -0.073 0.000 2.422 119 H HA -0.120 4.436 4.556 0.000 0.000 0.298 119 H C 1.664 176.974 175.328 -0.030 0.000 1.098 119 H CA 1.327 57.325 56.048 -0.082 0.000 1.315 119 H CB -0.518 29.151 29.762 -0.156 0.000 1.382 119 H HN 0.286 nan 8.280 nan 0.000 0.523 120 H N 1.131 119.859 119.070 -0.570 0.000 2.321 120 H HA -0.023 4.533 4.556 0.000 0.000 0.300 120 H C 2.784 178.088 175.328 -0.040 0.000 1.087 120 H CA 1.288 57.162 56.048 -0.290 0.000 1.319 120 H CB -0.106 29.472 29.762 -0.307 0.000 1.379 120 H HN 0.329 nan 8.280 nan 0.000 0.501 121 L N 0.206 121.518 121.223 0.148 0.000 2.083 121 L HA -0.149 4.191 4.340 0.000 0.000 0.209 121 L C 2.853 179.916 176.870 0.320 0.000 1.083 121 L CA 0.995 56.005 54.840 0.283 0.000 0.752 121 L CB -0.262 41.950 42.059 0.254 0.000 0.899 121 L HN 0.131 nan 8.230 nan 0.000 0.433 122 R N -0.114 120.500 120.500 0.190 0.000 2.075 122 R HA -0.157 4.183 4.340 0.000 0.000 0.232 122 R C 1.864 178.261 176.300 0.163 0.000 1.126 122 R CA 1.522 57.723 56.100 0.169 0.000 0.963 122 R CB -0.348 30.016 30.300 0.107 0.000 0.858 122 R HN 0.276 nan 8.270 nan 0.000 0.435 123 D N -0.669 119.820 120.400 0.147 0.000 2.221 123 D HA -0.187 4.453 4.640 0.000 0.000 0.204 123 D C 1.340 177.719 176.300 0.133 0.000 0.982 123 D CA 1.132 55.210 54.000 0.131 0.000 0.857 123 D CB -0.005 40.882 40.800 0.144 0.000 0.934 123 D HN 0.243 nan 8.370 nan 0.000 0.475 124 Y N -0.990 119.317 120.300 0.013 0.000 2.353 124 Y HA 0.078 4.628 4.550 0.000 0.000 0.294 124 Y C 1.572 177.474 175.900 0.003 0.000 1.135 124 Y CA 0.734 58.781 58.100 -0.088 0.000 1.176 124 Y CB -0.233 38.032 38.460 -0.324 0.000 1.124 124 Y HN -0.180 nan 8.280 nan 0.000 0.537 125 F N 0.942 120.972 119.950 0.133 0.000 2.416 125 F HA 0.035 4.562 4.527 0.000 0.000 0.296 125 F C 2.167 178.149 175.800 0.303 0.000 1.099 125 F CA 1.048 59.189 58.000 0.234 0.000 1.427 125 F CB -0.496 38.697 39.000 0.320 0.000 1.079 125 F HN 0.069 nan 8.300 nan 0.000 0.536 126 E N 0.462 120.853 120.200 0.318 0.000 2.160 126 E HA -0.288 4.062 4.350 0.000 0.000 0.195 126 E C 2.106 178.796 176.600 0.151 0.000 0.991 126 E CA 1.346 57.883 56.400 0.228 0.000 0.810 126 E CB -0.313 29.462 29.700 0.125 0.000 0.742 126 E HN 0.626 nan 8.360 nan 0.000 0.466 127 Q N -0.456 119.355 119.800 0.017 0.000 2.364 127 Q HA -0.181 4.159 4.340 0.000 0.000 0.209 127 Q C 0.967 176.819 176.000 -0.247 0.000 0.977 127 Q CA 1.315 57.016 55.803 -0.171 0.000 0.885 127 Q CB -0.258 28.264 28.738 -0.359 0.000 0.941 127 Q HN 0.434 nan 8.270 nan 0.000 0.464 128 Y N 0.474 120.798 120.300 0.040 0.000 2.478 128 Y HA 0.388 4.938 4.550 0.000 0.000 0.261 128 Y C 1.117 177.008 175.900 -0.014 0.000 1.127 128 Y CA 0.388 58.479 58.100 -0.014 0.000 1.288 128 Y CB 1.259 39.674 38.460 -0.074 0.000 1.084 128 Y HN 0.294 nan 8.280 nan 0.000 0.530 129 G N -0.127 108.831 108.800 0.263 0.000 2.352 129 G HA2 0.140 4.100 3.960 0.000 0.000 0.302 129 G HA3 0.140 4.100 3.960 0.000 0.000 0.302 129 G C -1.827 173.282 174.900 0.347 0.000 1.370 129 G CA -1.446 43.798 45.100 0.242 0.000 0.918 129 G HN -0.113 nan 8.290 nan 0.000 0.610 130 K N 0.532 121.071 120.400 0.232 0.000 2.436 130 K HA 0.361 4.681 4.320 0.000 0.000 0.282 130 K C 0.346 177.032 176.600 0.144 0.000 1.044 130 K CA 0.019 56.400 56.287 0.156 0.000 1.028 130 K CB -0.175 32.382 32.500 0.095 0.000 0.919 130 K HN 0.383 nan 8.250 nan 0.000 0.474 131 I N 5.049 125.620 120.570 0.002 0.000 2.365 131 I HA 0.085 4.255 4.170 0.000 0.000 0.291 131 I C 1.139 177.177 176.117 -0.133 0.000 1.004 131 I CA -0.355 60.806 61.300 -0.231 0.000 1.311 131 I CB 1.470 39.311 38.000 -0.265 0.000 1.401 131 I HN 0.708 nan 8.210 nan 0.000 0.491 132 E N 4.517 124.624 120.200 -0.154 0.000 2.162 132 E HA 0.180 4.530 4.350 0.000 0.000 0.193 132 E C -0.208 176.342 176.600 -0.084 0.000 0.953 132 E CA 0.859 57.213 56.400 -0.078 0.000 0.849 132 E CB 0.740 30.416 29.700 -0.040 0.000 0.810 132 E HN 0.379 nan 8.360 nan 0.000 0.470 133 V N 1.489 121.330 119.914 -0.122 0.000 2.888 133 V HA 0.428 4.548 4.120 0.000 0.000 0.309 133 V C -0.539 175.491 176.094 -0.106 0.000 1.114 133 V CA -0.642 61.605 62.300 -0.087 0.000 0.940 133 V CB 2.598 34.388 31.823 -0.054 0.000 1.021 133 V HN -0.006 nan 8.190 nan 0.000 0.426 134 I N 2.945 123.476 120.570 -0.066 0.000 2.466 134 I HA 0.540 4.710 4.170 0.000 0.000 0.289 134 I C -0.635 175.475 176.117 -0.011 0.000 1.026 134 I CA -0.360 60.909 61.300 -0.051 0.000 1.078 134 I CB 2.215 40.188 38.000 -0.045 0.000 1.249 134 I HN 0.686 nan 8.210 nan 0.000 0.429 135 E N 7.281 127.492 120.200 0.020 0.000 2.279 135 E HA 0.441 4.791 4.350 0.000 0.000 0.252 135 E C -0.953 175.639 176.600 -0.013 0.000 0.894 135 E CA -0.415 56.006 56.400 0.035 0.000 0.785 135 E CB 2.263 32.032 29.700 0.115 0.000 1.237 135 E HN 0.463 nan 8.360 nan 0.000 0.418 136 I N 4.065 124.598 120.570 -0.061 0.000 2.322 136 I HA 0.145 4.315 4.170 0.000 0.000 0.292 136 I C 0.130 176.130 176.117 -0.195 0.000 1.060 136 I CA -0.548 60.669 61.300 -0.138 0.000 1.309 136 I CB 0.342 38.284 38.000 -0.096 0.000 1.415 136 I HN 0.378 nan 8.210 nan 0.000 0.492 137 M N 6.029 125.395 119.600 -0.389 0.000 2.228 137 M HA 0.247 4.727 4.480 0.000 0.000 0.351 137 M C 0.355 176.433 176.300 -0.371 0.000 1.233 137 M CA 0.113 55.135 55.300 -0.463 0.000 1.129 137 M CB 0.314 32.310 32.600 -1.006 0.000 1.604 137 M HN 0.614 nan 8.290 nan 0.000 0.457 138 T N -1.462 112.971 114.554 -0.201 0.000 2.864 138 T HA 0.449 4.799 4.350 0.000 0.000 0.299 138 T C -1.044 173.623 174.700 -0.054 0.000 1.166 138 T CA -1.115 60.915 62.100 -0.117 0.000 1.007 138 T CB 1.806 70.630 68.868 -0.073 0.000 1.219 138 T HN 0.541 nan 8.240 nan 0.000 0.506 139 D N 0.221 120.608 120.400 -0.022 0.000 2.343 139 D HA 0.187 4.827 4.640 0.000 0.000 0.255 139 D C 0.227 176.532 176.300 0.008 0.000 1.187 139 D CA -0.395 53.611 54.000 0.011 0.000 0.875 139 D CB 0.601 41.413 40.800 0.019 0.000 1.136 139 D HN 0.374 nan 8.370 nan 0.000 0.469 140 R N 3.605 124.115 120.500 0.018 0.000 3.688 140 R HA 0.357 4.697 4.340 0.000 0.000 0.194 140 R C 0.729 177.038 176.300 0.015 0.000 1.677 140 R CA 0.015 56.124 56.100 0.014 0.000 1.351 140 R CB 0.332 30.644 30.300 0.020 0.000 1.338 140 R HN 0.687 nan 8.270 nan 0.000 0.731 141 G N -0.466 108.341 108.800 0.011 0.000 4.308 141 G HA2 -0.213 3.747 3.960 0.000 0.000 0.198 141 G HA3 -0.213 3.747 3.960 0.000 0.000 0.198 141 G C 0.848 175.753 174.900 0.008 0.000 0.980 141 G CA 0.209 45.316 45.100 0.011 0.000 0.961 141 G HN 0.409 nan 8.290 nan 0.000 0.318 142 S N 0.306 116.011 115.700 0.008 0.000 2.486 142 S HA 0.409 4.879 4.470 0.000 0.000 0.220 142 S C 2.033 176.634 174.600 0.002 0.000 1.011 142 S CA 1.437 59.641 58.200 0.006 0.000 0.921 142 S CB 0.475 63.680 63.200 0.008 0.000 0.785 142 S HN 2.176 nan 8.310 nan 0.000 0.517 143 G N 1.652 110.452 108.800 -0.001 0.000 2.162 143 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 143 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 143 G C -0.034 174.859 174.900 -0.013 0.000 0.976 143 G CA 0.215 45.310 45.100 -0.007 0.000 0.655 143 G HN 0.487 nan 8.290 nan 0.000 0.533 144 K N 0.833 121.227 120.400 -0.009 0.000 2.401 144 K HA 0.235 4.555 4.320 0.000 0.000 0.278 144 K C 0.793 177.376 176.600 -0.028 0.000 1.018 144 K CA -0.178 56.102 56.287 -0.011 0.000 0.981 144 K CB 0.691 33.191 32.500 -0.000 0.000 0.933 144 K HN 0.106 nan 8.250 nan 0.000 0.477 145 K N 2.775 123.154 120.400 -0.036 0.000 2.401 145 K HA 0.018 4.338 4.320 0.000 0.000 0.278 145 K C 1.070 177.632 176.600 -0.063 0.000 1.018 145 K CA 0.265 56.512 56.287 -0.068 0.000 0.981 145 K CB 0.513 32.978 32.500 -0.057 0.000 0.933 145 K HN 0.457 nan 8.250 nan 0.000 0.477 146 R N 0.546 120.970 120.500 -0.126 0.000 2.334 146 R HA 0.066 4.406 4.340 0.000 0.000 0.216 146 R C 0.784 177.110 176.300 0.044 0.000 0.905 146 R CA 0.522 56.598 56.100 -0.040 0.000 1.064 146 R CB 0.362 30.633 30.300 -0.049 0.000 1.046 146 R HN 0.983 nan 8.270 nan 0.000 0.508 147 G N 1.771 110.537 108.800 -0.057 0.000 2.137 147 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 147 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 147 G C -0.142 174.794 174.900 0.061 0.000 1.002 147 G CA 0.472 45.579 45.100 0.013 0.000 0.702 147 G HN 0.409 nan 8.290 nan 0.000 0.515 148 F N -2.379 117.456 119.950 -0.191 0.000 2.693 148 F HA 0.883 5.410 4.527 0.000 0.000 0.309 148 F C -0.381 175.161 175.800 -0.429 0.000 1.129 148 F CA -1.116 56.644 58.000 -0.400 0.000 0.948 148 F CB 0.753 39.409 39.000 -0.573 0.000 1.315 148 F HN 0.864 nan 8.300 nan 0.000 0.447 149 A N 1.254 123.831 122.820 -0.406 0.000 2.530 149 A HA 0.903 5.223 4.320 0.000 0.000 0.288 149 A C -2.298 174.992 177.584 -0.491 0.000 1.172 149 A CA -0.773 51.038 52.037 -0.376 0.000 0.733 149 A CB 1.451 20.334 19.000 -0.195 0.000 1.320 149 A HN 0.690 nan 8.150 nan 0.000 0.419 150 F N -0.179 119.740 119.950 -0.052 0.000 2.529 150 F HA 0.597 5.124 4.527 0.000 0.000 0.320 150 F C -0.269 175.465 175.800 -0.110 0.000 1.118 150 F CA -0.613 57.369 58.000 -0.031 0.000 0.915 150 F CB 2.511 41.536 39.000 0.042 0.000 1.161 150 F HN 0.283 nan 8.300 nan 0.000 0.445 151 V N 2.373 122.299 119.914 0.020 0.000 2.531 151 V HA 0.538 4.658 4.120 0.000 0.000 0.301 151 V C -0.472 175.505 176.094 -0.195 0.000 1.034 151 V CA -0.653 61.520 62.300 -0.212 0.000 0.865 151 V CB 2.072 33.599 31.823 -0.494 0.000 0.995 151 V HN 0.775 nan 8.190 nan 0.000 0.424 152 T N 5.512 119.920 114.554 -0.244 0.000 2.797 152 T HA 0.710 5.060 4.350 0.000 0.000 0.279 152 T C -0.607 173.941 174.700 -0.254 0.000 0.991 152 T CA -0.066 61.960 62.100 -0.124 0.000 0.979 152 T CB 0.779 69.615 68.868 -0.054 0.000 0.943 152 T HN 0.283 nan 8.240 nan 0.000 0.444 153 F N 0.773 120.709 119.950 -0.023 0.000 2.525 153 F HA 0.415 4.942 4.527 0.000 0.000 0.346 153 F C 1.549 177.350 175.800 0.001 0.000 1.072 153 F CA -1.085 56.909 58.000 -0.010 0.000 1.033 153 F CB 0.802 39.795 39.000 -0.011 0.000 1.324 153 F HN 0.419 nan 8.300 nan 0.000 0.491 154 D N -0.760 119.778 120.400 0.230 0.000 2.240 154 D HA -0.041 4.599 4.640 0.000 0.000 0.206 154 D C -0.399 175.958 176.300 0.096 0.000 0.963 154 D CA 1.042 55.115 54.000 0.121 0.000 0.863 154 D CB 0.144 40.998 40.800 0.090 0.000 0.973 154 D HN 0.301 nan 8.370 nan 0.000 0.501 155 D N -1.513 118.940 120.400 0.087 0.000 2.375 155 D HA 0.049 4.689 4.640 0.000 0.000 0.247 155 D C 0.986 177.246 176.300 -0.068 0.000 1.061 155 D CA -0.467 53.516 54.000 -0.029 0.000 0.834 155 D CB 1.068 41.812 40.800 -0.093 0.000 1.247 155 D HN 0.146 nan 8.370 nan 0.000 0.489 156 H N 1.810 120.891 119.070 0.020 0.000 2.456 156 H HA -0.070 4.486 4.556 0.000 0.000 0.296 156 H C 1.050 176.356 175.328 -0.037 0.000 1.079 156 H CA 1.682 57.729 56.048 -0.001 0.000 1.322 156 H CB 0.090 29.858 29.762 0.010 0.000 1.388 156 H HN 0.324 nan 8.280 nan 0.000 0.538 157 D N 0.145 120.193 120.400 -0.588 0.000 2.219 157 D HA -0.111 4.529 4.640 0.000 0.000 0.205 157 D C 1.856 178.054 176.300 -0.170 0.000 0.970 157 D CA 1.188 55.015 54.000 -0.288 0.000 0.851 157 D CB -0.074 40.534 40.800 -0.320 0.000 0.943 157 D HN 0.417 nan 8.370 nan 0.000 0.488 158 S N -1.015 114.537 115.700 -0.246 0.000 2.356 158 S HA -0.116 4.354 4.470 0.000 0.000 0.223 158 S C 2.162 176.462 174.600 -0.500 0.000 1.032 158 S CA 0.886 58.856 58.200 -0.383 0.000 1.005 158 S CB -0.238 62.577 63.200 -0.643 0.000 0.867 158 S HN 0.166 nan 8.310 nan 0.000 0.449 159 V N 2.622 122.278 119.914 -0.430 0.000 2.343 159 V HA -0.184 3.936 4.120 0.000 0.000 0.247 159 V C 2.062 178.074 176.094 -0.137 0.000 1.051 159 V CA 1.799 63.929 62.300 -0.284 0.000 1.036 159 V CB -0.716 31.055 31.823 -0.086 0.000 0.654 159 V HN 0.395 nan 8.190 nan 0.000 0.451 160 D N 0.097 120.468 120.400 -0.047 0.000 2.117 160 D HA -0.150 4.490 4.640 0.000 0.000 0.197 160 D C 2.221 178.528 176.300 0.012 0.000 0.987 160 D CA 1.168 55.179 54.000 0.019 0.000 0.829 160 D CB -0.252 40.603 40.800 0.092 0.000 0.961 160 D HN 0.414 nan 8.370 nan 0.000 0.460 161 K N 0.188 120.588 120.400 0.001 0.000 2.209 161 K HA -0.064 4.256 4.320 0.000 0.000 0.204 161 K C 2.225 178.866 176.600 0.068 0.000 1.048 161 K CA 0.579 56.911 56.287 0.075 0.000 0.940 161 K CB 0.089 32.679 32.500 0.149 0.000 0.729 161 K HN 0.213 nan 8.250 nan 0.000 0.451 162 I N 0.437 120.930 120.570 -0.128 0.000 2.206 162 I HA -0.199 3.971 4.170 0.000 0.000 0.239 162 I C 2.260 178.394 176.117 0.028 0.000 1.078 162 I CA 0.743 61.896 61.300 -0.246 0.000 1.367 162 I CB -0.322 37.372 38.000 -0.511 0.000 1.078 162 I HN -0.036 nan 8.210 nan 0.000 0.413 163 V N 0.654 120.568 119.914 0.001 0.000 2.867 163 V HA -0.168 3.952 4.120 0.000 0.000 0.260 163 V C 2.123 178.274 176.094 0.094 0.000 1.099 163 V CA 1.547 63.891 62.300 0.073 0.000 1.122 163 V CB -1.161 30.681 31.823 0.032 0.000 0.708 163 V HN 0.536 nan 8.190 nan 0.000 0.490 164 I N -2.687 117.934 120.570 0.086 0.000 3.059 164 I HA 0.102 4.272 4.170 0.000 0.000 0.270 164 I C 1.222 177.379 176.117 0.066 0.000 1.238 164 I CA 0.355 61.698 61.300 0.072 0.000 1.478 164 I CB -0.430 37.615 38.000 0.075 0.000 1.097 164 I HN 0.274 nan 8.210 nan 0.000 0.455 165 Q N 2.238 122.105 119.800 0.111 0.000 2.312 165 Q HA 0.142 4.482 4.340 0.000 0.000 0.236 165 Q C 0.585 176.529 176.000 -0.093 0.000 0.965 165 Q CA 0.086 55.913 55.803 0.040 0.000 0.894 165 Q CB 2.139 30.948 28.738 0.119 0.000 1.225 165 Q HN 0.306 nan 8.270 nan 0.000 0.478 166 K N 0.553 120.788 120.400 -0.275 0.000 2.168 166 K HA 0.028 4.348 4.320 0.000 0.000 0.201 166 K C -0.313 175.863 176.600 -0.707 0.000 1.049 166 K CA 0.748 56.728 56.287 -0.513 0.000 0.974 166 K CB 0.483 32.536 32.500 -0.745 0.000 0.792 166 K HN 0.370 nan 8.250 nan 0.000 0.463 167 Y N 0.210 120.314 120.300 -0.326 0.000 2.468 167 Y HA 0.395 4.945 4.550 0.000 0.000 0.342 167 Y C -0.480 175.025 175.900 -0.660 0.000 1.021 167 Y CA -1.047 56.843 58.100 -0.350 0.000 1.079 167 Y CB 1.637 39.997 38.460 -0.166 0.000 1.226 167 Y HN 0.005 nan 8.280 nan 0.000 0.460 168 H N 0.854 119.951 119.070 0.044 0.000 2.934 168 H HA 0.320 4.876 4.556 0.000 0.000 0.340 168 H C -1.173 173.820 175.328 -0.558 0.000 1.008 168 H CA -0.798 55.028 56.048 -0.369 0.000 1.317 168 H CB 1.934 31.548 29.762 -0.246 0.000 1.670 168 H HN 0.518 nan 8.280 nan 0.000 0.516 169 T N 3.442 117.544 114.554 -0.754 0.000 2.743 169 T HA 0.405 4.755 4.350 0.000 0.000 0.292 169 T C 0.267 174.652 174.700 -0.525 0.000 0.972 169 T CA -0.549 61.273 62.100 -0.463 0.000 0.967 169 T CB 0.830 69.542 68.868 -0.259 0.000 0.926 169 T HN 0.186 nan 8.240 nan 0.000 0.459 170 V N 4.138 123.865 119.914 -0.311 0.000 2.638 170 V HA 0.468 4.588 4.120 0.000 0.000 0.306 170 V C 0.522 176.510 176.094 -0.177 0.000 1.052 170 V CA -1.019 61.161 62.300 -0.200 0.000 0.885 170 V CB 1.584 33.330 31.823 -0.128 0.000 0.999 170 V HN 0.960 nan 8.190 nan 0.000 0.424 171 N N 3.396 121.969 118.700 -0.213 0.000 2.740 171 N HA -0.206 4.534 4.740 0.000 0.000 0.248 171 N C 1.043 176.388 175.510 -0.274 0.000 1.062 171 N CA 1.919 54.724 53.050 -0.409 0.000 0.704 171 N CB -1.046 37.072 38.487 -0.615 0.000 0.968 171 N HN 1.733 nan 8.380 nan 0.000 0.547 172 G N -1.851 106.793 108.800 -0.259 0.000 2.253 172 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 172 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 172 G C -0.113 174.381 174.900 -0.676 0.000 0.998 172 G CA 0.704 45.547 45.100 -0.427 0.000 0.621 172 G HN 0.751 nan 8.290 nan 0.000 0.524 173 H N 0.143 119.142 119.070 -0.118 0.000 2.747 173 H HA 0.367 4.923 4.556 0.000 0.000 0.371 173 H C 0.115 175.374 175.328 -0.114 0.000 1.161 173 H CA -0.615 55.370 56.048 -0.105 0.000 1.167 173 H CB 1.122 30.833 29.762 -0.085 0.000 1.732 173 H HN 0.271 nan 8.280 nan 0.000 0.544 174 N N 1.098 119.817 118.700 0.032 0.000 2.374 174 N HA 0.022 4.762 4.740 0.000 0.000 0.241 174 N C -0.398 175.133 175.510 0.036 0.000 1.262 174 N CA 0.490 53.542 53.050 0.003 0.000 0.880 174 N CB 0.626 39.127 38.487 0.023 0.000 1.105 174 N HN 0.635 nan 8.380 nan 0.000 0.438 175 C N 0.601 119.932 119.300 0.053 0.000 3.090 175 C HA 0.507 4.967 4.460 0.000 0.000 0.305 175 C C -0.216 174.867 174.990 0.156 0.000 1.292 175 C CA -1.102 57.963 59.018 0.079 0.000 1.482 175 C CB 1.009 28.776 27.740 0.044 0.000 1.897 175 C HN 0.776 nan 8.230 nan 0.000 0.469 176 E N 0.986 121.275 120.200 0.149 0.000 2.200 176 E HA 0.597 4.947 4.350 0.000 0.000 0.283 176 E C -1.153 175.576 176.600 0.214 0.000 1.015 176 E CA -0.328 56.186 56.400 0.191 0.000 0.819 176 E CB 1.289 31.090 29.700 0.168 0.000 1.081 176 E HN 0.638 nan 8.360 nan 0.000 0.397 177 V N 5.520 125.581 119.914 0.244 0.000 2.407 177 V HA 0.464 4.584 4.120 0.000 0.000 0.291 177 V C -0.200 175.991 176.094 0.162 0.000 1.018 177 V CA -0.654 61.751 62.300 0.174 0.000 0.842 177 V CB 1.469 33.301 31.823 0.016 0.000 0.996 177 V HN 0.699 nan 8.190 nan 0.000 0.426 178 R N 2.499 123.119 120.500 0.200 0.000 2.919 178 R HA 0.612 4.952 4.340 0.000 0.000 0.260 178 R C -0.568 175.806 176.300 0.125 0.000 1.067 178 R CA -0.981 55.195 56.100 0.127 0.000 1.003 178 R CB 1.682 32.026 30.300 0.074 0.000 1.192 178 R HN 0.540 nan 8.270 nan 0.000 0.488 179 K N 0.735 121.175 120.400 0.067 0.000 2.326 179 K HA 0.329 4.649 4.320 0.000 0.000 0.275 179 K C -0.446 176.219 176.600 0.108 0.000 1.018 179 K CA -0.207 56.123 56.287 0.071 0.000 0.962 179 K CB 1.080 33.594 32.500 0.024 0.000 0.953 179 K HN 0.595 nan 8.250 nan 0.000 0.475 180 A N 4.294 127.213 122.820 0.165 0.000 2.409 180 A HA 0.260 4.580 4.320 0.000 0.000 0.267 180 A C -0.120 177.509 177.584 0.076 0.000 1.127 180 A CA -0.388 51.781 52.037 0.220 0.000 0.795 180 A CB -0.040 19.128 19.000 0.279 0.000 1.061 180 A HN 0.619 nan 8.150 nan 0.000 0.502 181 L N 2.389 123.637 121.223 0.041 0.000 2.375 181 L HA 0.445 4.785 4.340 0.000 0.000 0.268 181 L C 1.141 177.997 176.870 -0.024 0.000 1.058 181 L CA -0.635 54.195 54.840 -0.016 0.000 0.803 181 L CB 1.756 43.785 42.059 -0.050 0.000 1.212 181 L HN 0.903 nan 8.230 nan 0.000 0.451 182 S N 0.315 115.991 115.700 -0.040 0.000 2.634 182 S HA 0.096 4.566 4.470 0.000 0.000 0.261 182 S C 0.912 175.491 174.600 -0.036 0.000 1.271 182 S CA -0.449 57.722 58.200 -0.049 0.000 0.985 182 S CB 1.056 64.229 63.200 -0.045 0.000 0.968 182 S HN 0.723 nan 8.310 nan 0.000 0.568 183 K N 0.333 120.714 120.400 -0.032 0.000 2.103 183 K HA -0.198 4.122 4.320 0.000 0.000 0.207 183 K C 2.209 178.797 176.600 -0.021 0.000 1.048 183 K CA 1.782 58.059 56.287 -0.016 0.000 0.930 183 K CB -0.273 32.222 32.500 -0.008 0.000 0.716 183 K HN 0.740 nan 8.250 nan 0.000 0.444 184 Q N -0.107 119.678 119.800 -0.025 0.000 2.137 184 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 184 Q C 1.858 177.839 176.000 -0.032 0.000 0.960 184 Q CA 1.202 56.990 55.803 -0.026 0.000 0.847 184 Q CB 0.166 28.890 28.738 -0.023 0.000 0.915 184 Q HN 0.408 nan 8.270 nan 0.000 0.448 185 E N 0.169 120.347 120.200 -0.037 0.000 2.110 185 E HA -0.181 4.169 4.350 0.000 0.000 0.193 185 E C 1.979 178.547 176.600 -0.052 0.000 0.988 185 E CA 0.876 57.250 56.400 -0.043 0.000 0.804 185 E CB 0.041 29.714 29.700 -0.045 0.000 0.745 185 E HN 0.272 nan 8.360 nan 0.000 0.458 186 M N 0.456 120.024 119.600 -0.054 0.000 2.080 186 M HA -0.167 4.313 4.480 0.000 0.000 0.260 186 M C 2.480 178.745 176.300 -0.059 0.000 1.068 186 M CA 1.530 56.788 55.300 -0.069 0.000 1.109 186 M CB -1.212 31.347 32.600 -0.069 0.000 1.342 186 M HN 0.141 nan 8.290 nan 0.000 0.405 187 A N -0.350 122.444 122.820 -0.044 0.000 1.865 187 A HA -0.158 4.162 4.320 0.000 0.000 0.217 187 A C 2.403 179.965 177.584 -0.038 0.000 1.191 187 A CA 2.389 54.404 52.037 -0.036 0.000 0.623 187 A CB -1.083 17.901 19.000 -0.027 0.000 0.826 187 A HN 0.522 nan 8.150 nan 0.000 0.444 188 S N -0.651 115.026 115.700 -0.037 0.000 2.500 188 S HA 0.088 4.558 4.470 0.000 0.000 0.239 188 S C 1.753 176.327 174.600 -0.043 0.000 0.989 188 S CA 0.917 59.095 58.200 -0.037 0.000 0.951 188 S CB -0.221 62.958 63.200 -0.035 0.000 0.759 188 S HN 0.791 nan 8.310 nan 0.000 0.523 189 A N 0.276 123.065 122.820 -0.052 0.000 2.252 189 A HA 0.426 4.746 4.320 0.000 0.000 0.213 189 A C 1.174 178.723 177.584 -0.058 0.000 1.188 189 A CA -0.131 51.870 52.037 -0.060 0.000 0.863 189 A CB 0.260 19.215 19.000 -0.074 0.000 0.893 189 A HN 0.339 nan 8.150 nan 0.000 0.495 190 S N 0.000 115.668 115.700 -0.053 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 190 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517