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 2h5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIASVRGEVL EVALDHVVIE AAGVGYRVNA TPATLATLRQ GTEARLITAM DATA SEQUENCE IVREDSMTLY GFPDGETRDL FLTLLSVSGV GPRLAMAALA VHDAPALRQV DATA SEQUENCE LADGNVAALT RVPGIGKRGA ERMVLELRDK VGVXXXXXXX XXXXXAVRSP DATA SEQUENCE VVEALVGLGF AAKQAEEATD TVLAANHDAT TSSALRSALS LLGKA 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 I N 2.236 122.818 120.570 0.021 0.000 2.347 2 I HA 0.204 4.374 4.170 -0.001 0.000 0.294 2 I C 1.056 177.175 176.117 0.003 0.000 1.090 2 I CA 0.016 61.308 61.300 -0.013 0.000 1.314 2 I CB 1.418 39.388 38.000 -0.050 0.000 1.423 2 I HN 0.439 nan 8.210 nan 0.000 0.503 3 A N 4.969 127.789 122.820 -0.001 0.000 2.095 3 A HA 0.190 4.510 4.320 -0.001 0.000 0.212 3 A C 0.710 178.301 177.584 0.010 0.000 1.162 3 A CA 0.559 52.609 52.037 0.021 0.000 0.753 3 A CB 0.081 19.094 19.000 0.021 0.000 0.840 3 A HN 0.697 nan 8.150 nan 0.000 0.468 4 S N -2.137 113.543 115.700 -0.033 0.000 2.565 4 S HA 0.569 5.039 4.470 -0.001 0.000 0.274 4 S C -1.347 173.185 174.600 -0.114 0.000 1.144 4 S CA -0.603 57.568 58.200 -0.049 0.000 0.849 4 S CB 1.412 64.599 63.200 -0.022 0.000 1.103 4 S HN 0.466 nan 8.310 nan 0.000 0.455 5 V N 1.740 121.580 119.914 -0.123 0.000 2.525 5 V HA 0.676 4.796 4.120 -0.001 0.000 0.299 5 V C -0.257 175.782 176.094 -0.091 0.000 1.034 5 V CA -0.553 61.642 62.300 -0.174 0.000 0.863 5 V CB 1.689 33.357 31.823 -0.258 0.000 0.999 5 V HN 0.970 nan 8.190 nan 0.000 0.423 6 R N 2.715 123.174 120.500 -0.068 0.000 2.439 6 R HA 0.785 5.125 4.340 -0.001 0.000 0.310 6 R C -0.099 176.195 176.300 -0.010 0.000 0.955 6 R CA 0.113 56.194 56.100 -0.030 0.000 0.853 6 R CB 1.909 32.196 30.300 -0.022 0.000 1.171 6 R HN 1.011 nan 8.270 nan 0.000 0.449 7 G N 2.000 110.801 108.800 0.002 0.000 2.341 7 G HA2 0.016 3.975 3.960 -0.001 0.000 0.299 7 G HA3 0.016 3.975 3.960 -0.001 0.000 0.299 7 G C -1.655 173.254 174.900 0.015 0.000 1.274 7 G CA -0.777 44.333 45.100 0.017 0.000 0.853 7 G HN 0.516 nan 8.290 nan 0.000 0.493 8 E N 0.141 120.353 120.200 0.020 0.000 2.257 8 E HA 0.387 4.737 4.350 -0.001 0.000 0.278 8 E C -0.062 176.546 176.600 0.014 0.000 1.049 8 E CA -0.408 56.000 56.400 0.014 0.000 0.876 8 E CB 1.026 30.734 29.700 0.012 0.000 1.035 8 E HN 0.218 nan 8.360 nan 0.000 0.419 9 V N 7.708 127.626 119.914 0.005 0.000 2.400 9 V HA -0.070 4.050 4.120 -0.001 0.000 0.263 9 V C 1.323 177.417 176.094 -0.000 0.000 1.026 9 V CA 0.475 62.775 62.300 0.001 0.000 1.077 9 V CB 0.057 31.874 31.823 -0.010 0.000 1.054 9 V HN 0.792 nan 8.190 nan 0.000 0.477 10 L N 3.198 124.424 121.223 0.006 0.000 2.341 10 L HA 0.287 4.626 4.340 -0.001 0.000 0.214 10 L C 0.988 177.856 176.870 -0.003 0.000 1.115 10 L CA 0.763 55.605 54.840 0.003 0.000 0.820 10 L CB 0.138 42.202 42.059 0.009 0.000 0.944 10 L HN 0.732 nan 8.230 nan 0.000 0.452 11 E N -0.033 120.162 120.200 -0.009 0.000 2.388 11 E HA 0.311 4.660 4.350 -0.001 0.000 0.289 11 E C -1.725 174.834 176.600 -0.069 0.000 0.944 11 E CA -0.395 55.988 56.400 -0.028 0.000 0.792 11 E CB 2.391 32.087 29.700 -0.006 0.000 1.239 11 E HN -0.229 nan 8.360 nan 0.000 0.412 12 V N 3.407 123.265 119.914 -0.093 0.000 2.326 12 V HA 0.663 4.783 4.120 -0.001 0.000 0.281 12 V C 0.424 176.407 176.094 -0.186 0.000 1.015 12 V CA -0.129 62.092 62.300 -0.131 0.000 0.823 12 V CB 0.465 32.238 31.823 -0.085 0.000 1.009 12 V HN 0.776 nan 8.190 nan 0.000 0.436 13 A N 3.965 126.578 122.820 -0.346 0.000 2.517 13 A HA 0.776 5.095 4.320 -0.001 0.000 0.280 13 A C 0.696 178.134 177.584 -0.242 0.000 1.353 13 A CA -0.395 51.420 52.037 -0.370 0.000 0.907 13 A CB 0.420 18.950 19.000 -0.783 0.000 1.495 13 A HN 0.604 nan 8.150 nan 0.000 0.506 14 L N -0.239 120.887 121.223 -0.162 0.000 2.446 14 L HA 0.104 4.444 4.340 -0.001 0.000 0.219 14 L C 0.766 177.606 176.870 -0.050 0.000 1.116 14 L CA 1.881 56.674 54.840 -0.078 0.000 0.844 14 L CB -0.218 41.821 42.059 -0.034 0.000 0.970 14 L HN 0.836 nan 8.230 nan 0.000 0.457 15 D N -2.746 117.629 120.400 -0.042 0.000 2.539 15 D HA 0.114 4.753 4.640 -0.001 0.000 0.232 15 D C 0.196 176.547 176.300 0.084 0.000 1.256 15 D CA -0.104 53.919 54.000 0.038 0.000 0.810 15 D CB -0.107 40.751 40.800 0.097 0.000 1.090 15 D HN 0.485 nan 8.370 nan 0.000 0.519 16 H N -2.947 116.087 119.070 -0.059 0.000 2.917 16 H HA 0.688 5.243 4.556 -0.001 0.000 0.299 16 H C -2.054 173.232 175.328 -0.071 0.000 1.418 16 H CA -1.162 54.835 56.048 -0.085 0.000 1.138 16 H CB 1.431 31.137 29.762 -0.092 0.000 1.830 16 H HN -0.062 nan 8.280 nan 0.000 0.514 17 V N 0.742 120.665 119.914 0.016 0.000 3.078 17 V HA 0.698 4.817 4.120 -0.001 0.000 0.311 17 V C -1.415 174.735 176.094 0.094 0.000 1.138 17 V CA -0.762 61.526 62.300 -0.020 0.000 1.007 17 V CB 2.346 34.141 31.823 -0.047 0.000 1.045 17 V HN 0.777 nan 8.190 nan 0.000 0.432 18 V N 6.276 126.228 119.914 0.063 0.000 2.376 18 V HA 0.537 4.656 4.120 -0.001 0.000 0.287 18 V C -0.329 175.796 176.094 0.052 0.000 1.015 18 V CA -0.310 62.034 62.300 0.074 0.000 0.834 18 V CB 1.358 33.224 31.823 0.071 0.000 1.001 18 V HN 0.652 nan 8.190 nan 0.000 0.428 19 I N 3.917 124.533 120.570 0.075 0.000 2.354 19 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 19 I C 0.177 176.374 176.117 0.134 0.000 0.989 19 I CA -0.436 60.908 61.300 0.075 0.000 1.188 19 I CB 1.851 39.879 38.000 0.047 0.000 1.342 19 I HN 0.603 nan 8.210 nan 0.000 0.457 20 E N 5.654 125.910 120.200 0.092 0.000 2.146 20 E HA 0.606 4.956 4.350 -0.001 0.000 0.282 20 E C -1.096 175.574 176.600 0.117 0.000 0.989 20 E CA -0.633 55.827 56.400 0.101 0.000 0.799 20 E CB 1.343 31.070 29.700 0.045 0.000 1.088 20 E HN 0.741 nan 8.360 nan 0.000 0.397 21 A N 3.611 126.549 122.820 0.197 0.000 2.304 21 A HA 0.614 4.933 4.320 -0.001 0.000 0.314 21 A C 0.274 177.943 177.584 0.141 0.000 1.187 21 A CA 0.056 52.193 52.037 0.166 0.000 0.810 21 A CB 1.067 20.183 19.000 0.193 0.000 1.183 21 A HN 1.077 nan 8.150 nan 0.000 0.487 22 A N 1.766 124.633 122.820 0.078 0.000 2.560 22 A HA 0.213 4.533 4.320 -0.001 0.000 0.299 22 A C 1.991 179.600 177.584 0.041 0.000 1.484 22 A CA 1.761 53.831 52.037 0.054 0.000 0.749 22 A CB -1.625 17.410 19.000 0.059 0.000 1.072 22 A HN 3.097 nan 8.150 nan 0.000 0.426 23 G N -3.336 105.482 108.800 0.030 0.000 2.212 23 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.266 23 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.266 23 G C 0.432 175.319 174.900 -0.023 0.000 0.978 23 G CA 0.609 45.711 45.100 0.004 0.000 0.632 23 G HN 1.882 nan 8.290 nan 0.000 0.537 24 V N 1.338 121.238 119.914 -0.022 0.000 2.370 24 V HA 0.674 4.793 4.120 -0.001 0.000 0.279 24 V C 0.965 176.945 176.094 -0.190 0.000 1.029 24 V CA 0.016 62.219 62.300 -0.161 0.000 0.870 24 V CB 1.486 33.155 31.823 -0.256 0.000 0.984 24 V HN 0.734 nan 8.190 nan 0.000 0.451 25 G N 4.293 112.959 108.800 -0.224 0.000 2.329 25 G HA2 0.512 4.472 3.960 -0.001 0.000 0.309 25 G HA3 0.512 4.472 3.960 -0.001 0.000 0.309 25 G C -1.084 173.692 174.900 -0.205 0.000 1.110 25 G CA -0.170 44.861 45.100 -0.114 0.000 0.923 25 G HN 0.539 nan 8.290 nan 0.000 0.430 26 Y N 1.330 121.615 120.300 -0.025 0.000 2.330 26 Y HA 0.405 4.955 4.550 -0.000 0.000 0.336 26 Y C 0.902 176.774 175.900 -0.046 0.000 1.036 26 Y CA -0.958 57.119 58.100 -0.038 0.000 1.125 26 Y CB 1.422 39.860 38.460 -0.038 0.000 1.194 26 Y HN 0.455 nan 8.280 nan 0.000 0.469 27 R N 3.033 123.569 120.500 0.060 0.000 2.234 27 R HA 0.525 4.865 4.340 -0.001 0.000 0.324 27 R C -1.513 174.761 176.300 -0.044 0.000 1.054 27 R CA -0.373 55.722 56.100 -0.008 0.000 0.912 27 R CB 0.764 30.991 30.300 -0.121 0.000 1.030 27 R HN 0.625 nan 8.270 nan 0.000 0.455 28 V N 5.414 125.304 119.914 -0.040 0.000 2.483 28 V HA 0.341 4.461 4.120 -0.001 0.000 0.297 28 V C -0.827 175.174 176.094 -0.155 0.000 1.027 28 V CA -0.883 61.334 62.300 -0.138 0.000 0.855 28 V CB 1.605 33.353 31.823 -0.124 0.000 0.995 28 V HN 0.941 nan 8.190 nan 0.000 0.424 29 N N 4.960 123.484 118.700 -0.293 0.000 2.518 29 N HA 0.683 5.423 4.740 -0.001 0.000 0.266 29 N C -0.197 175.175 175.510 -0.229 0.000 1.196 29 N CA 0.333 53.251 53.050 -0.221 0.000 0.947 29 N CB 1.375 39.649 38.487 -0.354 0.000 1.098 29 N HN 1.079 nan 8.380 nan 0.000 0.450 30 A N 0.472 123.210 122.820 -0.136 0.000 2.581 30 A HA 0.581 4.900 4.320 -0.001 0.000 0.290 30 A C -0.389 177.150 177.584 -0.074 0.000 1.119 30 A CA -0.913 51.009 52.037 -0.192 0.000 0.670 30 A CB 0.638 19.506 19.000 -0.219 0.000 1.280 30 A HN 0.567 nan 8.150 nan 0.000 0.425 31 T N -1.226 113.296 114.554 -0.054 0.000 2.874 31 T HA 0.543 4.893 4.350 -0.001 0.000 0.281 31 T C -2.020 172.679 174.700 -0.002 0.000 0.994 31 T CA -1.312 60.794 62.100 0.010 0.000 1.015 31 T CB 0.968 69.871 68.868 0.058 0.000 1.028 31 T HN 0.213 nan 8.240 nan 0.000 0.523 32 P HA -0.116 nan 4.420 nan 0.000 0.215 32 P C 1.778 179.080 177.300 0.002 0.000 1.157 32 P CA 1.777 64.877 63.100 0.001 0.000 0.874 32 P CB -0.343 31.364 31.700 0.012 0.000 0.790 33 A N -0.891 121.941 122.820 0.019 0.000 1.884 33 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 33 A C 2.287 179.879 177.584 0.014 0.000 1.197 33 A CA 2.915 54.966 52.037 0.023 0.000 0.637 33 A CB -1.977 17.049 19.000 0.044 0.000 0.827 33 A HN 0.188 nan 8.150 nan 0.000 0.450 34 T N -0.010 114.549 114.554 0.009 0.000 2.821 34 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 34 T C 1.726 176.408 174.700 -0.029 0.000 1.046 34 T CA 1.256 63.350 62.100 -0.009 0.000 1.139 34 T CB -0.213 68.630 68.868 -0.041 0.000 0.871 34 T HN 0.177 nan 8.240 nan 0.000 0.454 35 L N 1.313 122.513 121.223 -0.038 0.000 2.056 35 L HA 0.162 4.501 4.340 -0.001 0.000 0.207 35 L C 2.882 179.731 176.870 -0.035 0.000 1.078 35 L CA 1.371 56.182 54.840 -0.048 0.000 0.749 35 L CB -1.728 40.295 42.059 -0.060 0.000 0.901 35 L HN 0.237 nan 8.230 nan 0.000 0.433 36 A N -0.418 122.388 122.820 -0.023 0.000 1.958 36 A HA -0.273 4.046 4.320 -0.001 0.000 0.221 36 A C 2.242 179.818 177.584 -0.014 0.000 1.178 36 A CA 2.438 54.465 52.037 -0.016 0.000 0.642 36 A CB -1.052 17.944 19.000 -0.007 0.000 0.816 36 A HN 0.561 nan 8.150 nan 0.000 0.453 37 T N -3.294 111.253 114.554 -0.012 0.000 3.118 37 T HA 0.299 4.649 4.350 -0.001 0.000 0.260 37 T C 0.318 175.010 174.700 -0.014 0.000 1.139 37 T CA 0.188 62.283 62.100 -0.009 0.000 1.085 37 T CB -0.370 68.496 68.868 -0.003 0.000 0.934 37 T HN 0.029 nan 8.240 nan 0.000 0.518 38 L N 1.569 122.779 121.223 -0.022 0.000 2.322 38 L HA 0.598 4.938 4.340 -0.001 0.000 0.279 38 L C 0.201 177.056 176.870 -0.025 0.000 1.036 38 L CA -0.595 54.230 54.840 -0.025 0.000 0.807 38 L CB 1.536 43.574 42.059 -0.034 0.000 1.226 38 L HN 0.129 nan 8.230 nan 0.000 0.433 39 R N 1.359 121.847 120.500 -0.021 0.000 2.628 39 R HA 0.392 4.732 4.340 -0.001 0.000 0.288 39 R C -0.846 175.443 176.300 -0.018 0.000 0.980 39 R CA -0.878 55.210 56.100 -0.019 0.000 0.891 39 R CB 2.014 32.306 30.300 -0.014 0.000 1.188 39 R HN 0.574 nan 8.270 nan 0.000 0.450 40 Q N 0.634 120.423 119.800 -0.020 0.000 2.386 40 Q HA 0.104 4.443 4.340 -0.001 0.000 0.282 40 Q C 0.744 176.738 176.000 -0.011 0.000 1.050 40 Q CA 1.707 57.500 55.803 -0.016 0.000 0.918 40 Q CB 0.519 29.246 28.738 -0.018 0.000 1.266 40 Q HN 0.882 nan 8.270 nan 0.000 0.423 41 G N 2.453 111.248 108.800 -0.007 0.000 2.184 41 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.264 41 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.264 41 G C 0.009 174.907 174.900 -0.003 0.000 0.975 41 G CA 0.471 45.568 45.100 -0.004 0.000 0.642 41 G HN 0.654 nan 8.290 nan 0.000 0.536 42 T N -0.175 114.377 114.554 -0.004 0.000 2.952 42 T HA 0.619 4.968 4.350 -0.001 0.000 0.286 42 T C -0.037 174.662 174.700 -0.002 0.000 1.024 42 T CA -0.435 61.663 62.100 -0.004 0.000 1.029 42 T CB 2.338 71.202 68.868 -0.006 0.000 1.094 42 T HN 0.273 nan 8.240 nan 0.000 0.515 43 E N 0.171 120.370 120.200 -0.001 0.000 2.318 43 E HA 0.644 4.993 4.350 -0.001 0.000 0.265 43 E C -0.861 175.737 176.600 -0.003 0.000 1.069 43 E CA -0.250 56.150 56.400 0.000 0.000 0.893 43 E CB 0.855 30.556 29.700 0.001 0.000 1.076 43 E HN 0.860 nan 8.360 nan 0.000 0.414 44 A N 2.911 125.729 122.820 -0.004 0.000 2.582 44 A HA 0.570 4.889 4.320 -0.001 0.000 0.297 44 A C -1.401 176.176 177.584 -0.012 0.000 1.059 44 A CA -0.699 51.333 52.037 -0.008 0.000 0.705 44 A CB 1.326 20.319 19.000 -0.012 0.000 1.279 44 A HN 0.515 nan 8.150 nan 0.000 0.404 45 R N 1.488 121.981 120.500 -0.012 0.000 2.534 45 R HA 0.732 5.072 4.340 -0.001 0.000 0.301 45 R C -2.008 174.283 176.300 -0.014 0.000 0.961 45 R CA -0.644 55.447 56.100 -0.016 0.000 0.871 45 R CB 1.191 31.485 30.300 -0.010 0.000 1.170 45 R HN 0.614 nan 8.270 nan 0.000 0.446 46 L N 4.627 125.836 121.223 -0.024 0.000 2.354 46 L HA 0.498 4.837 4.340 -0.001 0.000 0.269 46 L C -0.998 175.874 176.870 0.002 0.000 1.005 46 L CA -0.845 53.983 54.840 -0.019 0.000 0.819 46 L CB 1.962 43.985 42.059 -0.060 0.000 1.311 46 L HN 0.580 nan 8.230 nan 0.000 0.423 47 I N 2.244 122.849 120.570 0.057 0.000 2.301 47 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 47 I C 0.670 176.886 176.117 0.165 0.000 1.046 47 I CA -0.059 61.300 61.300 0.097 0.000 1.282 47 I CB 0.844 38.915 38.000 0.118 0.000 1.409 47 I HN 0.673 nan 8.210 nan 0.000 0.484 48 T N 2.738 117.350 114.554 0.097 0.000 2.912 48 T HA 0.898 5.247 4.350 -0.001 0.000 0.280 48 T C -0.222 174.591 174.700 0.188 0.000 0.989 48 T CA -0.879 61.288 62.100 0.112 0.000 0.995 48 T CB 1.810 70.681 68.868 0.005 0.000 1.077 48 T HN 0.627 nan 8.240 nan 0.000 0.531 49 A N 2.231 125.198 122.820 0.245 0.000 2.410 49 A HA 0.605 4.925 4.320 -0.001 0.000 0.289 49 A C -0.336 177.428 177.584 0.301 0.000 1.200 49 A CA -0.778 51.442 52.037 0.304 0.000 0.751 49 A CB 0.641 19.931 19.000 0.485 0.000 1.161 49 A HN 0.998 nan 8.150 nan 0.000 0.459 50 M N 3.978 123.699 119.600 0.201 0.000 2.120 50 M HA 0.504 4.983 4.480 -0.001 0.000 0.354 50 M C -1.414 175.007 176.300 0.200 0.000 1.287 50 M CA -0.015 55.390 55.300 0.175 0.000 1.103 50 M CB -0.008 32.654 32.600 0.103 0.000 1.623 50 M HN 0.587 nan 8.290 nan 0.000 0.471 51 I N 6.823 127.542 120.570 0.248 0.000 2.382 51 I HA 0.293 4.463 4.170 -0.001 0.000 0.285 51 I C -0.507 175.704 176.117 0.158 0.000 1.007 51 I CA -0.942 60.488 61.300 0.217 0.000 1.142 51 I CB 1.470 39.650 38.000 0.301 0.000 1.289 51 I HN 0.478 nan 8.210 nan 0.000 0.453 52 V N 4.777 124.754 119.914 0.106 0.000 2.427 52 V HA 0.685 4.804 4.120 -0.001 0.000 0.286 52 V C -0.418 175.714 176.094 0.062 0.000 1.034 52 V CA -0.284 62.063 62.300 0.078 0.000 0.893 52 V CB 1.714 33.574 31.823 0.060 0.000 0.982 52 V HN 0.769 nan 8.190 nan 0.000 0.452 53 R N 2.527 123.061 120.500 0.057 0.000 2.960 53 R HA 0.470 4.809 4.340 -0.001 0.000 0.249 53 R C 1.185 177.505 176.300 0.033 0.000 1.192 53 R CA -0.159 55.966 56.100 0.043 0.000 1.035 53 R CB 1.326 31.654 30.300 0.048 0.000 1.234 53 R HN 0.891 nan 8.270 nan 0.000 0.493 54 E N 0.036 120.251 120.200 0.025 0.000 2.110 54 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 54 E C -0.322 176.289 176.600 0.018 0.000 0.988 54 E CA 1.404 57.815 56.400 0.019 0.000 0.804 54 E CB 0.242 29.951 29.700 0.015 0.000 0.745 54 E HN 0.401 nan 8.360 nan 0.000 0.458 55 D N 0.015 120.427 120.400 0.020 0.000 2.593 55 D HA 0.099 4.738 4.640 -0.001 0.000 0.241 55 D C -0.596 175.715 176.300 0.019 0.000 1.257 55 D CA 0.160 54.170 54.000 0.017 0.000 0.828 55 D CB 0.919 41.728 40.800 0.014 0.000 1.049 55 D HN 0.040 nan 8.370 nan 0.000 0.490 56 S N -0.689 115.027 115.700 0.027 0.000 2.595 56 S HA 0.611 5.081 4.470 -0.001 0.000 0.270 56 S C -0.981 173.644 174.600 0.041 0.000 1.145 56 S CA -0.957 57.261 58.200 0.031 0.000 0.825 56 S CB 2.452 65.676 63.200 0.040 0.000 1.107 56 S HN 0.010 nan 8.310 nan 0.000 0.461 57 M N 2.015 121.637 119.600 0.037 0.000 2.150 57 M HA 0.434 4.914 4.480 -0.001 0.000 0.255 57 M C -1.734 174.587 176.300 0.036 0.000 0.963 57 M CA 0.137 55.467 55.300 0.049 0.000 1.033 57 M CB 1.767 34.391 32.600 0.040 0.000 2.007 57 M HN 0.939 nan 8.290 nan 0.000 0.462 58 T N 4.211 118.803 114.554 0.063 0.000 2.887 58 T HA 0.683 5.032 4.350 -0.001 0.000 0.288 58 T C -0.752 173.926 174.700 -0.037 0.000 1.021 58 T CA -0.690 61.395 62.100 -0.025 0.000 1.000 58 T CB 1.867 70.702 68.868 -0.055 0.000 1.034 58 T HN 0.518 nan 8.240 nan 0.000 0.467 59 L N 2.288 123.381 121.223 -0.215 0.000 2.329 59 L HA 0.580 4.919 4.340 -0.001 0.000 0.279 59 L C -1.360 175.217 176.870 -0.488 0.000 1.014 59 L CA -0.987 53.749 54.840 -0.173 0.000 0.814 59 L CB 1.220 43.219 42.059 -0.099 0.000 1.257 59 L HN 0.675 nan 8.230 nan 0.000 0.424 60 Y N 0.901 121.112 120.300 -0.148 0.000 2.326 60 Y HA 0.584 5.133 4.550 -0.000 0.000 0.329 60 Y C 0.562 176.111 175.900 -0.585 0.000 0.973 60 Y CA -0.678 57.174 58.100 -0.413 0.000 1.162 60 Y CB 2.196 40.316 38.460 -0.566 0.000 1.147 60 Y HN 0.550 nan 8.280 nan 0.000 0.456 61 G N 2.373 110.756 108.800 -0.695 0.000 2.441 61 G HA2 0.752 4.711 3.960 -0.001 0.000 0.334 61 G HA3 0.752 4.711 3.960 -0.001 0.000 0.334 61 G C -1.582 172.623 174.900 -1.159 0.000 1.161 61 G CA -0.503 44.211 45.100 -0.643 0.000 0.935 61 G HN 0.374 nan 8.290 nan 0.000 0.488 62 F N -0.500 119.419 119.950 -0.051 0.000 2.662 62 F HA 0.455 4.982 4.527 -0.000 0.000 0.312 62 F C -1.910 173.880 175.800 -0.017 0.000 1.113 62 F CA -1.985 55.996 58.000 -0.033 0.000 0.951 62 F CB 1.676 40.659 39.000 -0.028 0.000 1.344 62 F HN 0.252 nan 8.300 nan 0.000 0.462 63 P HA -0.091 nan 4.420 nan 0.000 0.215 63 P C -0.701 176.654 177.300 0.091 0.000 1.157 63 P CA 1.819 64.977 63.100 0.097 0.000 0.868 63 P CB 0.011 31.761 31.700 0.084 0.000 0.788 64 D N -4.053 116.411 120.400 0.107 0.000 2.585 64 D HA 0.414 5.053 4.640 -0.001 0.000 0.254 64 D C 1.269 177.608 176.300 0.065 0.000 1.067 64 D CA -0.834 53.207 54.000 0.069 0.000 1.090 64 D CB -0.200 40.626 40.800 0.043 0.000 1.408 64 D HN -0.120 nan 8.370 nan 0.000 0.554 65 G N -1.085 107.737 108.800 0.036 0.000 2.494 65 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.216 65 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.216 65 G C 0.972 175.863 174.900 -0.015 0.000 1.140 65 G CA 0.294 45.406 45.100 0.020 0.000 0.801 65 G HN 0.437 nan 8.290 nan 0.000 0.536 66 E N 0.557 120.750 120.200 -0.012 0.000 2.077 66 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 66 E C 2.707 179.268 176.600 -0.064 0.000 0.989 66 E CA 1.543 57.927 56.400 -0.026 0.000 0.800 66 E CB -0.522 29.172 29.700 -0.010 0.000 0.746 66 E HN 0.297 nan 8.360 nan 0.000 0.452 67 T N 0.708 115.218 114.554 -0.073 0.000 2.770 67 T HA -0.112 4.238 4.350 -0.001 0.000 0.263 67 T C 1.813 176.245 174.700 -0.447 0.000 1.039 67 T CA 1.030 63.035 62.100 -0.158 0.000 1.142 67 T CB -0.123 68.721 68.868 -0.040 0.000 0.868 67 T HN 0.017 nan 8.240 nan 0.000 0.435 68 R N 1.473 121.695 120.500 -0.463 0.000 2.117 68 R HA -0.154 4.186 4.340 -0.001 0.000 0.243 68 R C 1.583 177.712 176.300 -0.284 0.000 1.143 68 R CA 1.743 57.462 56.100 -0.635 0.000 0.968 68 R CB -0.792 29.478 30.300 -0.051 0.000 0.863 68 R HN 0.333 nan 8.270 nan 0.000 0.444 69 D N 0.632 120.944 120.400 -0.146 0.000 2.144 69 D HA -0.157 4.483 4.640 -0.001 0.000 0.200 69 D C 1.863 178.109 176.300 -0.090 0.000 0.978 69 D CA 0.703 54.659 54.000 -0.074 0.000 0.833 69 D CB -0.280 40.491 40.800 -0.048 0.000 0.961 69 D HN 0.149 nan 8.370 nan 0.000 0.470 70 L N 0.131 121.281 121.223 -0.121 0.000 2.079 70 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 70 L C 2.019 178.835 176.870 -0.090 0.000 1.081 70 L CA 1.344 56.127 54.840 -0.095 0.000 0.752 70 L CB -0.761 41.248 42.059 -0.084 0.000 0.896 70 L HN -0.031 nan 8.230 nan 0.000 0.433 71 F N -0.788 118.969 119.950 -0.321 0.000 2.075 71 F HA -0.229 4.297 4.527 -0.001 0.000 0.297 71 F C 2.052 177.755 175.800 -0.163 0.000 1.113 71 F CA 1.523 59.362 58.000 -0.269 0.000 1.218 71 F CB -0.418 38.308 39.000 -0.456 0.000 0.984 71 F HN 0.065 nan 8.300 nan 0.000 0.472 72 L N 0.468 121.599 121.223 -0.154 0.000 2.127 72 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 72 L C 2.465 179.207 176.870 -0.213 0.000 1.089 72 L CA 2.129 56.849 54.840 -0.201 0.000 0.757 72 L CB -1.770 40.269 42.059 -0.034 0.000 0.899 72 L HN 0.222 nan 8.230 nan 0.000 0.434 73 T N -0.726 113.733 114.554 -0.159 0.000 2.777 73 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 73 T C 2.051 176.659 174.700 -0.154 0.000 1.040 73 T CA 0.886 62.910 62.100 -0.126 0.000 1.141 73 T CB -0.184 68.632 68.868 -0.086 0.000 0.868 73 T HN 0.202 nan 8.240 nan 0.000 0.444 74 L N 0.684 121.791 121.223 -0.193 0.000 2.079 74 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 74 L C 2.406 179.136 176.870 -0.233 0.000 1.081 74 L CA 1.074 55.800 54.840 -0.189 0.000 0.752 74 L CB -0.646 41.298 42.059 -0.192 0.000 0.896 74 L HN 0.272 nan 8.230 nan 0.000 0.433 75 L N -0.378 120.639 121.223 -0.343 0.000 2.191 75 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 75 L C 2.688 179.446 176.870 -0.186 0.000 1.103 75 L CA 1.373 56.023 54.840 -0.316 0.000 0.769 75 L CB -0.615 41.195 42.059 -0.416 0.000 0.908 75 L HN 0.413 nan 8.230 nan 0.000 0.438 76 S N -1.339 114.270 115.700 -0.152 0.000 2.555 76 S HA 0.011 4.480 4.470 -0.001 0.000 0.230 76 S C 0.767 175.318 174.600 -0.082 0.000 0.978 76 S CA -0.211 57.928 58.200 -0.101 0.000 0.934 76 S CB -0.583 62.568 63.200 -0.082 0.000 0.766 76 S HN 0.080 nan 8.310 nan 0.000 0.533 77 V N 2.485 122.345 119.914 -0.090 0.000 2.607 77 V HA 0.284 4.404 4.120 -0.001 0.000 0.289 77 V C 0.450 176.506 176.094 -0.064 0.000 1.053 77 V CA -0.628 61.631 62.300 -0.069 0.000 0.996 77 V CB 1.419 33.202 31.823 -0.067 0.000 0.995 77 V HN 0.355 nan 8.190 nan 0.000 0.476 78 S N 3.245 118.916 115.700 -0.048 0.000 2.498 78 S HA 0.403 4.872 4.470 -0.001 0.000 0.281 78 S C 1.183 175.759 174.600 -0.040 0.000 1.265 78 S CA 0.574 58.749 58.200 -0.041 0.000 1.071 78 S CB 0.403 63.584 63.200 -0.031 0.000 0.894 78 S HN 1.495 nan 8.310 nan 0.000 0.491 79 G N 2.044 110.820 108.800 -0.039 0.000 2.175 79 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 79 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 79 G C 0.004 174.878 174.900 -0.043 0.000 0.982 79 G CA -0.087 44.992 45.100 -0.035 0.000 0.641 79 G HN 0.742 nan 8.290 nan 0.000 0.527 80 V N 1.584 121.462 119.914 -0.060 0.000 2.294 80 V HA 0.719 4.839 4.120 -0.001 0.000 0.272 80 V C 1.025 177.057 176.094 -0.104 0.000 1.027 80 V CA -0.006 62.247 62.300 -0.078 0.000 0.823 80 V CB 0.866 32.633 31.823 -0.093 0.000 1.030 80 V HN 0.693 nan 8.190 nan 0.000 0.457 81 G N 4.704 113.454 108.800 -0.083 0.000 2.552 81 G HA2 0.549 4.508 3.960 -0.001 0.000 0.318 81 G HA3 0.549 4.508 3.960 -0.001 0.000 0.318 81 G C -1.813 173.016 174.900 -0.117 0.000 1.240 81 G CA -1.472 43.573 45.100 -0.093 0.000 1.002 81 G HN 0.505 nan 8.290 nan 0.000 0.493 82 P HA -0.226 nan 4.420 nan 0.000 0.219 82 P C 1.977 179.284 177.300 0.012 0.000 1.161 82 P CA 1.571 64.588 63.100 -0.139 0.000 0.909 82 P CB 0.114 31.778 31.700 -0.060 0.000 0.793 83 R N -1.349 119.198 120.500 0.078 0.000 2.070 83 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 83 R C 2.278 178.629 176.300 0.085 0.000 1.138 83 R CA 1.240 57.412 56.100 0.120 0.000 0.936 83 R CB -1.533 28.826 30.300 0.099 0.000 0.839 83 R HN 0.133 nan 8.270 nan 0.000 0.429 84 L N 1.140 122.384 121.223 0.036 0.000 2.079 84 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 84 L C 2.274 179.156 176.870 0.020 0.000 1.081 84 L CA 1.922 56.771 54.840 0.015 0.000 0.752 84 L CB -0.835 41.216 42.059 -0.014 0.000 0.896 84 L HN 0.213 nan 8.230 nan 0.000 0.433 85 A N -1.185 121.640 122.820 0.009 0.000 1.883 85 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 85 A C 2.228 179.932 177.584 0.200 0.000 1.186 85 A CA 2.105 54.160 52.037 0.029 0.000 0.624 85 A CB -0.496 18.403 19.000 -0.168 0.000 0.822 85 A HN 0.442 nan 8.150 nan 0.000 0.444 86 M N -0.485 119.278 119.600 0.272 0.000 2.117 86 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 86 M C 2.547 178.945 176.300 0.163 0.000 1.065 86 M CA 1.611 57.071 55.300 0.267 0.000 1.114 86 M CB -1.497 31.255 32.600 0.252 0.000 1.361 86 M HN 0.498 nan 8.290 nan 0.000 0.408 87 A N 0.218 123.105 122.820 0.112 0.000 1.908 87 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 87 A C 2.430 180.034 177.584 0.033 0.000 1.181 87 A CA 2.290 54.366 52.037 0.066 0.000 0.627 87 A CB -1.001 18.024 19.000 0.042 0.000 0.818 87 A HN 0.488 nan 8.150 nan 0.000 0.445 88 A N -0.250 122.577 122.820 0.012 0.000 1.892 88 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 88 A C 2.180 179.760 177.584 -0.007 0.000 1.188 88 A CA 1.734 53.736 52.037 -0.058 0.000 0.631 88 A CB -0.669 18.301 19.000 -0.049 0.000 0.822 88 A HN 0.495 nan 8.150 nan 0.000 0.447 89 L N -1.086 120.189 121.223 0.086 0.000 2.156 89 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 89 L C 3.034 179.983 176.870 0.132 0.000 1.095 89 L CA 0.797 55.718 54.840 0.135 0.000 0.770 89 L CB -0.476 41.707 42.059 0.207 0.000 0.914 89 L HN 0.435 nan 8.230 nan 0.000 0.439 90 A N -0.315 122.572 122.820 0.113 0.000 1.933 90 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 90 A C 2.263 179.910 177.584 0.104 0.000 1.175 90 A CA 1.678 53.773 52.037 0.097 0.000 0.628 90 A CB -0.587 18.461 19.000 0.080 0.000 0.814 90 A HN 0.209 nan 8.150 nan 0.000 0.444 91 V N -0.515 119.465 119.914 0.110 0.000 2.649 91 V HA -0.029 4.091 4.120 -0.001 0.000 0.248 91 V C 0.714 177.052 176.094 0.407 0.000 1.054 91 V CA 0.966 63.379 62.300 0.187 0.000 1.073 91 V CB -0.734 31.150 31.823 0.102 0.000 0.699 91 V HN 0.654 nan 8.190 nan 0.000 0.463 92 H N 0.636 119.732 119.070 0.044 0.000 2.823 92 H HA 0.271 4.827 4.556 -0.001 0.000 0.332 92 H C -0.932 174.423 175.328 0.046 0.000 0.980 92 H CA -1.246 54.824 56.048 0.038 0.000 1.286 92 H CB 1.131 30.912 29.762 0.031 0.000 1.541 92 H HN 0.322 nan 8.280 nan 0.000 0.521 93 D N 2.067 122.553 120.400 0.142 0.000 2.406 93 D HA -0.055 4.584 4.640 -0.001 0.000 0.234 93 D C 1.333 177.692 176.300 0.098 0.000 1.196 93 D CA 0.093 54.154 54.000 0.102 0.000 0.881 93 D CB 0.928 41.766 40.800 0.064 0.000 1.205 93 D HN 0.627 nan 8.370 nan 0.000 0.453 94 A N 2.515 125.384 122.820 0.082 0.000 1.869 94 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 94 A C -0.256 177.356 177.584 0.046 0.000 1.203 94 A CA 1.882 53.954 52.037 0.058 0.000 0.638 94 A CB -1.789 17.234 19.000 0.039 0.000 0.831 94 A HN 0.493 nan 8.150 nan 0.000 0.450 95 P HA -0.192 nan 4.420 nan 0.000 0.216 95 P C 1.762 179.078 177.300 0.026 0.000 1.157 95 P CA 2.275 65.390 63.100 0.025 0.000 0.880 95 P CB -0.137 31.576 31.700 0.020 0.000 0.791 96 A N -0.954 121.885 122.820 0.031 0.000 1.854 96 A HA -0.148 4.171 4.320 -0.001 0.000 0.214 96 A C 2.145 179.769 177.584 0.067 0.000 1.192 96 A CA 1.319 53.368 52.037 0.020 0.000 0.611 96 A CB -1.701 17.284 19.000 -0.026 0.000 0.832 96 A HN 0.122 nan 8.150 nan 0.000 0.442 97 L N 0.247 121.543 121.223 0.122 0.000 2.021 97 L HA -0.245 4.095 4.340 -0.001 0.000 0.215 97 L C 2.508 179.424 176.870 0.077 0.000 1.074 97 L CA 2.224 57.151 54.840 0.144 0.000 0.760 97 L CB -0.669 41.460 42.059 0.116 0.000 0.889 97 L HN 0.397 nan 8.230 nan 0.000 0.433 98 R N -1.171 119.358 120.500 0.048 0.000 2.082 98 R HA -0.244 4.096 4.340 -0.001 0.000 0.234 98 R C 2.380 178.696 176.300 0.027 0.000 1.136 98 R CA 2.163 58.279 56.100 0.027 0.000 0.935 98 R CB -1.050 29.260 30.300 0.016 0.000 0.842 98 R HN 0.621 nan 8.270 nan 0.000 0.430 99 Q N 0.874 120.690 119.800 0.026 0.000 2.047 99 Q HA -0.199 4.140 4.340 -0.001 0.000 0.211 99 Q C 2.336 178.352 176.000 0.026 0.000 1.005 99 Q CA 2.544 58.359 55.803 0.019 0.000 0.866 99 Q CB -1.468 27.277 28.738 0.012 0.000 0.938 99 Q HN 0.292 nan 8.270 nan 0.000 0.414 100 V N 0.887 120.828 119.914 0.045 0.000 2.278 100 V HA -0.290 3.830 4.120 -0.001 0.000 0.251 100 V C 2.535 178.654 176.094 0.041 0.000 1.062 100 V CA 2.028 64.363 62.300 0.058 0.000 1.038 100 V CB -0.628 31.269 31.823 0.124 0.000 0.646 100 V HN 0.666 nan 8.190 nan 0.000 0.447 101 L N -0.520 120.725 121.223 0.036 0.000 2.549 101 L HA -0.071 4.269 4.340 -0.001 0.000 0.229 101 L C 2.243 179.120 176.870 0.011 0.000 1.158 101 L CA 0.869 55.720 54.840 0.019 0.000 0.842 101 L CB -0.560 41.506 42.059 0.011 0.000 0.952 101 L HN 0.400 nan 8.230 nan 0.000 0.452 102 A N -0.809 122.019 122.820 0.013 0.000 1.944 102 A HA -0.014 4.305 4.320 -0.001 0.000 0.207 102 A C 1.532 179.120 177.584 0.008 0.000 1.265 102 A CA 0.235 52.276 52.037 0.008 0.000 0.712 102 A CB 0.019 19.023 19.000 0.007 0.000 0.915 102 A HN 0.237 nan 8.150 nan 0.000 0.470 103 D N 0.646 121.053 120.400 0.011 0.000 2.358 103 D HA 0.171 4.811 4.640 -0.001 0.000 0.241 103 D C 1.311 177.618 176.300 0.012 0.000 1.094 103 D CA 0.958 54.964 54.000 0.010 0.000 0.907 103 D CB -0.557 40.249 40.800 0.010 0.000 0.893 103 D HN 0.563 nan 8.370 nan 0.000 0.528 104 G N 1.948 110.755 108.800 0.012 0.000 2.309 104 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.286 104 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.286 104 G C 0.455 175.364 174.900 0.016 0.000 1.002 104 G CA 0.089 45.196 45.100 0.011 0.000 0.786 104 G HN 0.324 nan 8.290 nan 0.000 0.511 105 N N 0.186 118.900 118.700 0.024 0.000 2.394 105 N HA 0.147 4.886 4.740 -0.001 0.000 0.288 105 N C 1.587 177.119 175.510 0.037 0.000 1.272 105 N CA 0.605 53.673 53.050 0.031 0.000 1.004 105 N CB 0.553 39.063 38.487 0.039 0.000 1.393 105 N HN 0.115 nan 8.380 nan 0.000 0.488 106 V N 3.073 123.003 119.914 0.026 0.000 2.719 106 V HA -0.122 3.997 4.120 -0.001 0.000 0.252 106 V C 2.251 178.363 176.094 0.030 0.000 1.065 106 V CA 1.552 63.865 62.300 0.023 0.000 1.086 106 V CB -0.623 31.207 31.823 0.013 0.000 0.700 106 V HN 0.660 nan 8.190 nan 0.000 0.467 107 A N 0.636 123.476 122.820 0.033 0.000 1.858 107 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 107 A C 2.475 180.096 177.584 0.062 0.000 1.190 107 A CA 2.092 54.151 52.037 0.037 0.000 0.617 107 A CB -0.870 18.147 19.000 0.030 0.000 0.827 107 A HN 0.532 nan 8.150 nan 0.000 0.443 108 A N -0.074 122.799 122.820 0.089 0.000 1.865 108 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 108 A C 2.198 179.911 177.584 0.216 0.000 1.191 108 A CA 1.654 53.803 52.037 0.187 0.000 0.623 108 A CB -0.803 18.320 19.000 0.205 0.000 0.826 108 A HN 0.490 nan 8.150 nan 0.000 0.444 109 L N -0.738 120.549 121.223 0.106 0.000 2.013 109 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 109 L C 2.808 179.662 176.870 -0.027 0.000 1.073 109 L CA 1.983 56.815 54.840 -0.013 0.000 0.753 109 L CB -1.392 40.660 42.059 -0.011 0.000 0.890 109 L HN 0.383 nan 8.230 nan 0.000 0.432 110 T N -0.528 114.032 114.554 0.009 0.000 2.685 110 T HA -0.272 4.077 4.350 -0.001 0.000 0.268 110 T C 1.958 176.663 174.700 0.009 0.000 1.034 110 T CA 1.651 63.755 62.100 0.006 0.000 1.149 110 T CB -0.290 68.588 68.868 0.016 0.000 0.860 110 T HN 0.305 nan 8.240 nan 0.000 0.449 111 R N 0.493 121.014 120.500 0.035 0.000 2.117 111 R HA -0.046 4.293 4.340 -0.001 0.000 0.243 111 R C 0.778 177.088 176.300 0.017 0.000 1.143 111 R CA 0.473 56.602 56.100 0.050 0.000 0.968 111 R CB -0.741 29.631 30.300 0.120 0.000 0.863 111 R HN 0.238 nan 8.270 nan 0.000 0.444 112 V N 3.576 123.464 119.914 -0.044 0.000 2.458 112 V HA 0.018 4.137 4.120 -0.001 0.000 0.287 112 V C -2.050 174.027 176.094 -0.030 0.000 1.009 112 V CA -1.015 61.242 62.300 -0.073 0.000 1.091 112 V CB 0.512 32.243 31.823 -0.153 0.000 0.960 112 V HN 0.052 nan 8.190 nan 0.000 0.476 113 P HA 0.210 nan 4.420 nan 0.000 0.263 113 P C 0.941 178.239 177.300 -0.004 0.000 1.195 113 P CA 1.436 64.536 63.100 0.001 0.000 0.762 113 P CB 0.513 32.220 31.700 0.011 0.000 0.799 114 G N 3.077 111.874 108.800 -0.005 0.000 2.218 114 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 114 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 114 G C 0.055 174.947 174.900 -0.013 0.000 0.994 114 G CA -0.501 44.595 45.100 -0.006 0.000 0.637 114 G HN 0.484 nan 8.290 nan 0.000 0.505 115 I N 2.707 123.266 120.570 -0.019 0.000 2.337 115 I HA 0.510 4.680 4.170 -0.001 0.000 0.285 115 I C 1.319 177.427 176.117 -0.014 0.000 1.041 115 I CA -0.306 60.980 61.300 -0.023 0.000 1.199 115 I CB 0.970 38.948 38.000 -0.038 0.000 1.370 115 I HN 0.166 nan 8.210 nan 0.000 0.470 116 G N 3.461 112.254 108.800 -0.011 0.000 2.588 116 G HA2 0.316 4.276 3.960 -0.001 0.000 0.278 116 G HA3 0.316 4.276 3.960 -0.001 0.000 0.278 116 G C 1.032 175.928 174.900 -0.005 0.000 1.307 116 G CA 0.281 45.377 45.100 -0.006 0.000 1.016 116 G HN 0.611 nan 8.290 nan 0.000 0.503 117 K N -0.589 119.810 120.400 -0.002 0.000 2.057 117 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 117 K C 2.439 179.037 176.600 -0.003 0.000 1.049 117 K CA 2.179 58.465 56.287 -0.001 0.000 0.931 117 K CB -0.601 31.899 32.500 0.001 0.000 0.714 117 K HN 0.596 nan 8.250 nan 0.000 0.440 118 R N -0.155 120.342 120.500 -0.005 0.000 2.057 118 R HA 0.106 4.446 4.340 -0.001 0.000 0.229 118 R C 2.779 179.073 176.300 -0.010 0.000 1.136 118 R CA 1.251 57.347 56.100 -0.007 0.000 0.952 118 R CB -1.602 28.694 30.300 -0.007 0.000 0.848 118 R HN 0.414 nan 8.270 nan 0.000 0.430 119 G N 1.057 109.850 108.800 -0.012 0.000 2.513 119 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 119 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 119 G C 1.692 176.580 174.900 -0.019 0.000 1.160 119 G CA 1.508 46.597 45.100 -0.017 0.000 0.767 119 G HN 0.494 nan 8.290 nan 0.000 0.571 120 A N 0.756 123.567 122.820 -0.016 0.000 1.908 120 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 120 A C 2.187 179.765 177.584 -0.011 0.000 1.181 120 A CA 2.046 54.074 52.037 -0.014 0.000 0.627 120 A CB -0.466 18.529 19.000 -0.008 0.000 0.818 120 A HN 0.499 nan 8.150 nan 0.000 0.445 121 E N -0.477 119.718 120.200 -0.008 0.000 2.110 121 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 121 E C 2.310 178.903 176.600 -0.011 0.000 0.988 121 E CA 1.171 57.567 56.400 -0.007 0.000 0.804 121 E CB -0.184 29.513 29.700 -0.005 0.000 0.745 121 E HN 0.550 nan 8.360 nan 0.000 0.458 122 R N 0.171 120.662 120.500 -0.014 0.000 2.092 122 R HA -0.044 4.296 4.340 -0.001 0.000 0.231 122 R C 2.349 178.636 176.300 -0.021 0.000 1.119 122 R CA 1.091 57.181 56.100 -0.017 0.000 0.970 122 R CB -0.310 29.979 30.300 -0.020 0.000 0.864 122 R HN 0.256 nan 8.270 nan 0.000 0.440 123 M N 0.491 120.076 119.600 -0.024 0.000 2.099 123 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 123 M C 2.421 178.709 176.300 -0.021 0.000 1.067 123 M CA 1.487 56.771 55.300 -0.028 0.000 1.124 123 M CB -0.356 32.225 32.600 -0.031 0.000 1.353 123 M HN -0.073 nan 8.290 nan 0.000 0.410 124 V N 0.707 120.613 119.914 -0.014 0.000 2.332 124 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 124 V C 2.361 178.449 176.094 -0.010 0.000 1.055 124 V CA 1.616 63.911 62.300 -0.008 0.000 1.038 124 V CB -0.795 31.026 31.823 -0.002 0.000 0.651 124 V HN 0.408 nan 8.190 nan 0.000 0.450 125 L N 0.240 121.456 121.223 -0.011 0.000 2.017 125 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 125 L C 2.307 179.169 176.870 -0.014 0.000 1.073 125 L CA 1.996 56.829 54.840 -0.011 0.000 0.745 125 L CB -0.773 41.280 42.059 -0.011 0.000 0.894 125 L HN 0.246 nan 8.230 nan 0.000 0.432 126 E N -0.160 120.029 120.200 -0.018 0.000 2.110 126 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 126 E C 0.163 176.749 176.600 -0.023 0.000 0.988 126 E CA 1.420 57.806 56.400 -0.022 0.000 0.804 126 E CB -0.083 29.599 29.700 -0.029 0.000 0.745 126 E HN 0.553 nan 8.360 nan 0.000 0.458 127 L N -2.253 118.957 121.223 -0.022 0.000 2.470 127 L HA 0.516 4.855 4.340 -0.001 0.000 0.256 127 L C 0.311 177.172 176.870 -0.015 0.000 1.357 127 L CA -0.170 54.657 54.840 -0.021 0.000 0.902 127 L CB 1.355 43.396 42.059 -0.030 0.000 1.121 127 L HN -0.250 nan 8.230 nan 0.000 0.507 128 R N 0.264 120.757 120.500 -0.011 0.000 2.225 128 R HA 0.257 4.597 4.340 -0.001 0.000 0.194 128 R C 0.874 177.171 176.300 -0.006 0.000 0.949 128 R CA 0.918 57.014 56.100 -0.006 0.000 1.088 128 R CB 0.635 30.932 30.300 -0.004 0.000 1.106 128 R HN 0.684 nan 8.270 nan 0.000 0.566 129 D N 1.100 121.496 120.400 -0.007 0.000 2.615 129 D HA 0.114 4.754 4.640 -0.001 0.000 0.236 129 D C 0.617 176.912 176.300 -0.009 0.000 1.233 129 D CA -0.127 53.869 54.000 -0.007 0.000 0.829 129 D CB 0.167 40.964 40.800 -0.005 0.000 1.024 129 D HN 0.041 nan 8.370 nan 0.000 0.490 130 K N -0.247 120.146 120.400 -0.011 0.000 2.609 130 K HA 0.295 4.615 4.320 -0.001 0.000 0.195 130 K C 0.308 176.899 176.600 -0.017 0.000 1.144 130 K CA 0.230 56.508 56.287 -0.015 0.000 1.084 130 K CB 1.134 33.623 32.500 -0.019 0.000 0.877 130 K HN 0.171 nan 8.250 nan 0.000 0.540 131 V N -1.339 118.567 119.914 -0.013 0.000 3.350 131 V HA 0.344 4.463 4.120 -0.001 0.000 0.246 131 V C 0.634 176.724 176.094 -0.008 0.000 1.363 131 V CA 0.510 62.803 62.300 -0.012 0.000 1.162 131 V CB 1.750 33.567 31.823 -0.010 0.000 0.947 131 V HN 0.283 nan 8.190 nan 0.000 0.454 132 G N 0.485 109.281 108.800 -0.005 0.000 4.180 132 G HA2 0.429 4.388 3.960 -0.001 0.000 0.234 132 G HA3 0.429 4.388 3.960 -0.001 0.000 0.234 132 G C -0.947 173.952 174.900 -0.002 0.000 3.778 132 G CA 0.199 45.297 45.100 -0.003 0.000 0.598 132 G HN 0.115 nan 8.290 nan 0.000 0.220 147 V N 0.355 120.272 119.914 0.004 0.000 0.776 147 V HA -0.531 3.589 4.120 -0.001 0.000 0.095 147 V C 2.421 178.514 176.094 -0.002 0.000 1.188 147 V CA 3.124 65.425 62.300 0.002 0.000 3.125 147 V CB -1.820 30.006 31.823 0.005 0.000 0.481 147 V HN 0.842 nan 8.190 nan 0.000 0.399 148 R N 0.053 120.552 120.500 -0.002 0.000 2.148 148 R HA -0.268 4.072 4.340 -0.001 0.000 0.230 148 R C 2.681 178.978 176.300 -0.007 0.000 1.120 148 R CA 2.759 58.855 56.100 -0.007 0.000 0.902 148 R CB -0.842 29.456 30.300 -0.004 0.000 0.839 148 R HN 0.695 nan 8.270 nan 0.000 0.431 149 S N -0.074 115.625 115.700 -0.003 0.000 2.372 149 S HA -0.093 4.376 4.470 -0.001 0.000 0.227 149 S C -1.033 173.567 174.600 -0.000 0.000 1.044 149 S CA 1.819 60.018 58.200 -0.001 0.000 1.050 149 S CB -0.921 62.280 63.200 0.000 0.000 0.901 149 S HN 0.262 nan 8.310 nan 0.000 0.447 150 P HA -0.038 nan 4.420 nan 0.000 0.215 150 P C 1.613 178.914 177.300 0.002 0.000 1.153 150 P CA 0.921 64.023 63.100 0.002 0.000 0.853 150 P CB -0.135 31.566 31.700 0.002 0.000 0.788 151 V N 0.003 119.915 119.914 -0.003 0.000 2.407 151 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 151 V C 2.527 178.616 176.094 -0.008 0.000 1.055 151 V CA 2.126 64.421 62.300 -0.008 0.000 1.049 151 V CB -1.434 30.377 31.823 -0.020 0.000 0.662 151 V HN 0.058 nan 8.190 nan 0.000 0.455 152 V N -2.056 117.853 119.914 -0.007 0.000 2.548 152 V HA -0.150 3.970 4.120 -0.001 0.000 0.249 152 V C 2.149 178.254 176.094 0.019 0.000 1.055 152 V CA 1.880 64.179 62.300 -0.001 0.000 1.065 152 V CB -0.688 31.133 31.823 -0.003 0.000 0.681 152 V HN 0.552 nan 8.190 nan 0.000 0.462 153 E N 0.826 121.035 120.200 0.016 0.000 2.077 153 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 153 E C 2.353 178.973 176.600 0.033 0.000 0.989 153 E CA 1.454 57.867 56.400 0.021 0.000 0.800 153 E CB -0.300 29.408 29.700 0.013 0.000 0.746 153 E HN 0.726 nan 8.360 nan 0.000 0.452 154 A N 0.942 123.780 122.820 0.030 0.000 1.883 154 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 154 A C 2.153 179.784 177.584 0.077 0.000 1.186 154 A CA 1.126 53.188 52.037 0.041 0.000 0.624 154 A CB -0.632 18.386 19.000 0.029 0.000 0.822 154 A HN 0.202 nan 8.150 nan 0.000 0.444 155 L N -0.647 120.628 121.223 0.086 0.000 2.093 155 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 155 L C 2.438 179.458 176.870 0.249 0.000 1.085 155 L CA 0.810 55.759 54.840 0.182 0.000 0.755 155 L CB -0.464 41.622 42.059 0.046 0.000 0.904 155 L HN 0.238 nan 8.230 nan 0.000 0.435 156 V N 0.166 120.163 119.914 0.138 0.000 2.515 156 V HA -0.151 3.969 4.120 -0.001 0.000 0.250 156 V C 2.556 178.692 176.094 0.071 0.000 1.058 156 V CA 1.788 64.154 62.300 0.109 0.000 1.064 156 V CB -0.921 30.940 31.823 0.063 0.000 0.675 156 V HN 0.559 nan 8.190 nan 0.000 0.461 157 G N -0.410 108.428 108.800 0.064 0.000 2.422 157 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 157 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 157 G C 1.423 176.339 174.900 0.027 0.000 1.140 157 G CA 0.401 45.523 45.100 0.036 0.000 0.775 157 G HN 0.504 nan 8.290 nan 0.000 0.545 158 L N 0.246 121.504 121.223 0.058 0.000 2.599 158 L HA 0.266 4.605 4.340 -0.001 0.000 0.230 158 L C 1.884 178.684 176.870 -0.116 0.000 1.141 158 L CA 0.495 55.343 54.840 0.014 0.000 0.877 158 L CB 0.146 42.271 42.059 0.110 0.000 1.009 158 L HN 0.377 nan 8.230 nan 0.000 0.447 159 G N -0.963 107.786 108.800 -0.085 0.000 2.144 159 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 159 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 159 G C 0.006 174.772 174.900 -0.224 0.000 0.988 159 G CA -0.660 44.343 45.100 -0.161 0.000 0.659 159 G HN 0.095 nan 8.290 nan 0.000 0.522 160 F N 1.419 121.366 119.950 -0.005 0.000 2.371 160 F HA 0.690 5.217 4.527 -0.001 0.000 0.329 160 F C 1.043 176.840 175.800 -0.005 0.000 1.107 160 F CA -0.049 57.948 58.000 -0.005 0.000 1.137 160 F CB 1.283 40.280 39.000 -0.005 0.000 1.214 160 F HN 0.300 nan 8.300 nan 0.000 0.536 161 A N 1.846 124.801 122.820 0.224 0.000 2.440 161 A HA 0.508 4.828 4.320 -0.001 0.000 0.251 161 A C 1.018 178.662 177.584 0.101 0.000 1.089 161 A CA 0.117 52.224 52.037 0.117 0.000 0.779 161 A CB 0.031 19.085 19.000 0.090 0.000 1.022 161 A HN 1.021 nan 8.150 nan 0.000 0.492 162 A N 2.456 125.314 122.820 0.063 0.000 1.849 162 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 162 A C 1.886 179.485 177.584 0.025 0.000 1.202 162 A CA 1.771 53.833 52.037 0.041 0.000 0.629 162 A CB -0.428 18.589 19.000 0.027 0.000 0.834 162 A HN 0.649 nan 8.150 nan 0.000 0.447 163 K N -0.125 120.287 120.400 0.021 0.000 2.664 163 K HA -0.066 4.253 4.320 -0.001 0.000 0.193 163 K C 1.525 178.130 176.600 0.007 0.000 1.028 163 K CA 1.155 57.449 56.287 0.011 0.000 1.005 163 K CB -0.150 32.356 32.500 0.010 0.000 0.815 163 K HN 0.830 nan 8.250 nan 0.000 0.496 164 Q N -1.975 117.832 119.800 0.012 0.000 2.384 164 Q HA 0.142 4.482 4.340 -0.001 0.000 0.264 164 Q C 1.577 177.551 176.000 -0.043 0.000 0.825 164 Q CA 0.370 56.173 55.803 -0.001 0.000 0.984 164 Q CB 0.237 28.995 28.738 0.035 0.000 1.183 164 Q HN 0.131 nan 8.270 nan 0.000 0.537 165 A N 2.136 124.940 122.820 -0.027 0.000 1.902 165 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 165 A C 1.829 179.369 177.584 -0.072 0.000 1.181 165 A CA 1.711 53.701 52.037 -0.077 0.000 0.623 165 A CB -0.572 18.427 19.000 -0.000 0.000 0.818 165 A HN 0.663 nan 8.150 nan 0.000 0.443 166 E N -0.127 120.051 120.200 -0.037 0.000 2.358 166 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 166 E C 1.376 177.951 176.600 -0.041 0.000 1.010 166 E CA 0.935 57.315 56.400 -0.034 0.000 0.856 166 E CB -0.302 29.388 29.700 -0.017 0.000 0.795 166 E HN 0.729 nan 8.360 nan 0.000 0.504 167 E N 1.053 121.226 120.200 -0.045 0.000 2.107 167 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 167 E C 2.100 178.663 176.600 -0.062 0.000 0.982 167 E CA 0.948 57.322 56.400 -0.044 0.000 0.809 167 E CB -0.008 29.670 29.700 -0.036 0.000 0.756 167 E HN 0.421 nan 8.360 nan 0.000 0.459 168 A N 1.172 123.938 122.820 -0.089 0.000 1.897 168 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 168 A C 2.377 179.905 177.584 -0.093 0.000 1.181 168 A CA 1.475 53.447 52.037 -0.107 0.000 0.620 168 A CB -0.691 18.207 19.000 -0.169 0.000 0.821 168 A HN 0.145 nan 8.150 nan 0.000 0.443 169 T N 0.697 115.200 114.554 -0.086 0.000 2.788 169 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 169 T C 1.327 175.990 174.700 -0.061 0.000 1.044 169 T CA 1.535 63.593 62.100 -0.069 0.000 1.139 169 T CB -0.372 68.463 68.868 -0.055 0.000 0.867 169 T HN 0.481 nan 8.240 nan 0.000 0.454 170 D N 1.098 121.465 120.400 -0.054 0.000 2.123 170 D HA -0.042 4.597 4.640 -0.001 0.000 0.200 170 D C 2.336 178.598 176.300 -0.064 0.000 0.976 170 D CA 1.135 55.106 54.000 -0.049 0.000 0.831 170 D CB -0.654 40.125 40.800 -0.035 0.000 0.974 170 D HN 0.336 nan 8.370 nan 0.000 0.469 171 T N 1.151 115.666 114.554 -0.064 0.000 2.652 171 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 171 T C 2.343 176.989 174.700 -0.089 0.000 1.039 171 T CA 1.014 63.073 62.100 -0.069 0.000 1.153 171 T CB -0.442 68.389 68.868 -0.061 0.000 0.863 171 T HN -0.031 nan 8.240 nan 0.000 0.428 172 V N 1.599 121.461 119.914 -0.087 0.000 2.237 172 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 172 V C 2.566 178.586 176.094 -0.123 0.000 1.046 172 V CA 1.591 63.836 62.300 -0.093 0.000 1.007 172 V CB -0.806 30.970 31.823 -0.078 0.000 0.638 172 V HN 0.406 nan 8.190 nan 0.000 0.445 173 L N -0.084 121.070 121.223 -0.115 0.000 2.079 173 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 173 L C 2.661 179.358 176.870 -0.289 0.000 1.081 173 L CA 1.576 56.333 54.840 -0.139 0.000 0.752 173 L CB -0.703 41.313 42.059 -0.072 0.000 0.896 173 L HN 0.395 nan 8.230 nan 0.000 0.433 174 A N -0.264 122.409 122.820 -0.246 0.000 1.897 174 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 174 A C 2.496 179.819 177.584 -0.435 0.000 1.181 174 A CA 1.359 53.203 52.037 -0.320 0.000 0.620 174 A CB -0.619 18.312 19.000 -0.115 0.000 0.821 174 A HN 0.367 nan 8.150 nan 0.000 0.443 175 A N -0.931 121.739 122.820 -0.250 0.000 2.015 175 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 175 A C 1.068 178.537 177.584 -0.193 0.000 1.163 175 A CA 1.421 53.357 52.037 -0.168 0.000 0.646 175 A CB -0.219 18.721 19.000 -0.101 0.000 0.806 175 A HN 0.486 nan 8.150 nan 0.000 0.448 176 N N -1.403 117.134 118.700 -0.270 0.000 2.571 176 N HA 0.256 4.995 4.740 -0.001 0.000 0.286 176 N C -0.356 175.018 175.510 -0.227 0.000 1.138 176 N CA -0.321 52.624 53.050 -0.175 0.000 0.859 176 N CB 0.780 39.221 38.487 -0.077 0.000 1.414 176 N HN 0.255 nan 8.380 nan 0.000 0.529 177 H N 1.624 120.689 119.070 -0.008 0.000 2.329 177 H HA 0.064 4.620 4.556 -0.001 0.000 0.306 177 H C 1.573 176.897 175.328 -0.007 0.000 1.062 177 H CA 1.936 57.979 56.048 -0.008 0.000 1.364 177 H CB -0.318 29.440 29.762 -0.007 0.000 1.409 177 H HN 0.709 nan 8.280 nan 0.000 0.519 178 D N 1.896 122.380 120.400 0.139 0.000 2.424 178 D HA -0.029 4.610 4.640 -0.001 0.000 0.221 178 D C 1.223 177.546 176.300 0.037 0.000 0.978 178 D CA 0.718 54.760 54.000 0.069 0.000 0.971 178 D CB -0.930 39.902 40.800 0.054 0.000 0.869 178 D HN 0.712 nan 8.370 nan 0.000 0.506 179 A N 0.451 123.286 122.820 0.025 0.000 2.531 179 A HA 0.497 4.817 4.320 -0.001 0.000 0.236 179 A C 1.319 178.907 177.584 0.007 0.000 1.062 179 A CA 0.578 52.618 52.037 0.005 0.000 0.760 179 A CB -0.019 18.972 19.000 -0.016 0.000 0.995 179 A HN 0.697 nan 8.150 nan 0.000 0.501 180 T N -0.484 114.072 114.554 0.003 0.000 2.824 180 T HA 0.301 4.650 4.350 -0.001 0.000 0.277 180 T C 1.234 175.934 174.700 -0.001 0.000 0.975 180 T CA 0.386 62.488 62.100 0.004 0.000 0.966 180 T CB 0.959 69.829 68.868 0.004 0.000 1.054 180 T HN 0.551 nan 8.240 nan 0.000 0.533 181 T N 0.459 115.013 114.554 0.001 0.000 2.746 181 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 181 T C 2.207 176.904 174.700 -0.003 0.000 1.039 181 T CA 2.071 64.169 62.100 -0.002 0.000 1.142 181 T CB -0.960 67.908 68.868 0.001 0.000 0.866 181 T HN 0.840 nan 8.240 nan 0.000 0.444 182 S N 1.228 116.927 115.700 -0.001 0.000 2.345 182 S HA -0.122 4.347 4.470 -0.001 0.000 0.220 182 S C 2.398 176.995 174.600 -0.004 0.000 1.031 182 S CA 1.701 59.901 58.200 -0.000 0.000 0.996 182 S CB -0.943 62.258 63.200 0.003 0.000 0.882 182 S HN 0.656 nan 8.310 nan 0.000 0.445 183 S N 2.936 118.633 115.700 -0.005 0.000 2.382 183 S HA 0.076 4.545 4.470 -0.001 0.000 0.228 183 S C 2.132 176.722 174.600 -0.017 0.000 1.027 183 S CA 0.945 59.139 58.200 -0.009 0.000 0.991 183 S CB -1.079 62.117 63.200 -0.007 0.000 0.823 183 S HN 0.840 nan 8.310 nan 0.000 0.469 184 A N 1.993 124.802 122.820 -0.019 0.000 1.908 184 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 184 A C 2.306 179.869 177.584 -0.035 0.000 1.181 184 A CA 1.519 53.538 52.037 -0.030 0.000 0.627 184 A CB -0.917 18.067 19.000 -0.027 0.000 0.818 184 A HN 0.588 nan 8.150 nan 0.000 0.445 185 L N -0.868 120.340 121.223 -0.025 0.000 2.027 185 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 185 L C 2.809 179.663 176.870 -0.027 0.000 1.074 185 L CA 1.368 56.192 54.840 -0.026 0.000 0.745 185 L CB -0.322 41.732 42.059 -0.008 0.000 0.898 185 L HN 0.367 nan 8.230 nan 0.000 0.433 186 R N -0.637 119.854 120.500 -0.016 0.000 2.091 186 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 186 R C 2.320 178.605 176.300 -0.024 0.000 1.136 186 R CA 1.748 57.840 56.100 -0.012 0.000 0.959 186 R CB -0.553 29.743 30.300 -0.007 0.000 0.856 186 R HN 0.410 nan 8.270 nan 0.000 0.437 187 S N 0.941 116.622 115.700 -0.033 0.000 2.351 187 S HA -0.176 4.294 4.470 -0.001 0.000 0.220 187 S C 2.186 176.749 174.600 -0.061 0.000 1.035 187 S CA 1.303 59.477 58.200 -0.042 0.000 1.031 187 S CB -0.392 62.782 63.200 -0.045 0.000 0.928 187 S HN 0.502 nan 8.310 nan 0.000 0.433 188 A N 1.598 124.370 122.820 -0.079 0.000 1.903 188 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 188 A C 2.176 179.668 177.584 -0.153 0.000 1.191 188 A CA 1.574 53.536 52.037 -0.124 0.000 0.638 188 A CB -0.981 17.933 19.000 -0.142 0.000 0.823 188 A HN 0.456 nan 8.150 nan 0.000 0.451 189 L N -0.890 120.265 121.223 -0.113 0.000 2.042 189 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 189 L C 2.928 179.773 176.870 -0.041 0.000 1.076 189 L CA 1.599 56.393 54.840 -0.077 0.000 0.749 189 L CB -0.454 41.604 42.059 -0.001 0.000 0.893 189 L HN 0.511 nan 8.230 nan 0.000 0.432 190 S N -0.160 115.519 115.700 -0.033 0.000 2.399 190 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 190 S C 1.922 176.505 174.600 -0.028 0.000 1.022 190 S CA 1.074 59.262 58.200 -0.019 0.000 0.983 190 S CB -0.112 63.077 63.200 -0.018 0.000 0.803 190 S HN 0.310 nan 8.310 nan 0.000 0.480 191 L N 0.449 121.640 121.223 -0.053 0.000 2.179 191 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 191 L C 2.190 179.023 176.870 -0.061 0.000 1.096 191 L CA 0.693 55.499 54.840 -0.056 0.000 0.779 191 L CB -0.316 41.699 42.059 -0.072 0.000 0.922 191 L HN 0.316 nan 8.230 nan 0.000 0.443 192 L N -0.628 120.534 121.223 -0.102 0.000 2.270 192 L HA 0.016 4.356 4.340 -0.001 0.000 0.210 192 L C 2.436 179.332 176.870 0.043 0.000 1.104 192 L CA 0.810 55.588 54.840 -0.103 0.000 0.804 192 L CB -0.702 41.111 42.059 -0.411 0.000 0.937 192 L HN 0.262 nan 8.230 nan 0.000 0.450 193 G N -0.329 108.497 108.800 0.044 0.000 2.625 193 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.214 193 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.214 193 G C 0.374 175.302 174.900 0.046 0.000 1.132 193 G CA -0.227 44.918 45.100 0.074 0.000 0.782 193 G HN 0.316 nan 8.290 nan 0.000 0.538 194 K N -0.266 120.149 120.400 0.026 0.000 5.769 194 K HA -0.116 4.204 4.320 -0.001 0.000 0.528 194 K C 0.802 177.411 176.600 0.014 0.000 1.321 194 K CA -0.092 56.205 56.287 0.017 0.000 1.369 194 K CB -1.081 31.434 32.500 0.026 0.000 1.857 194 K HN 0.502 nan 8.250 nan 0.000 0.330 195 A N 0.000 122.823 122.820 0.006 0.000 2.254 195 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 195 A CA 0.000 52.040 52.037 0.005 0.000 0.836 195 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486