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 3o4r_1_D DATA FIRST_RESID 28 DATA SEQUENCE DPLANKVALV TASTDGIGFA IARRLAQDGA HVVVSSRKQQ NVDQAVATLQ DATA SEQUENCE GEGLSVTGTV CHVGKAEDRE RLVATAVKLH GGIDILVSNA AVNPFFGSIM DATA SEQUENCE DVTEEVWDKT LDINVKAPAL MTKAVVPEME KRGGGSVVIV SSIAAFSPSP DATA SEQUENCE GFSPYNVSKT ALLGLTKTLA IELAPRNIRV NCLAPGLIKT SFSRMLWMDK DATA SEQUENCE EKEESMKETL RIRRLGEPED CAGIVSFLCS EDASYITGET VVVGGGTPSR DATA SEQUENCE L 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.276 176.300 -0.039 0.000 2.045 28 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 28 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 29 P HA -0.058 nan 4.420 nan 0.000 0.221 29 P C 1.085 178.354 177.300 -0.052 0.000 1.145 29 P CA 0.654 63.735 63.100 -0.031 0.000 0.795 29 P CB 0.678 32.371 31.700 -0.012 0.000 0.775 30 L N -1.404 119.779 121.223 -0.067 0.000 2.965 30 L HA 0.358 4.698 4.340 0.001 0.000 0.254 30 L C 0.726 177.525 176.870 -0.119 0.000 1.220 30 L CA -0.811 53.976 54.840 -0.089 0.000 1.023 30 L CB -0.206 41.797 42.059 -0.092 0.000 1.355 30 L HN -0.184 nan 8.230 nan 0.000 0.545 31 A N 0.704 123.462 122.820 -0.104 0.000 2.548 31 A HA 0.076 4.397 4.320 0.001 0.000 0.247 31 A C 0.972 178.477 177.584 -0.132 0.000 1.067 31 A CA 0.211 52.174 52.037 -0.123 0.000 0.757 31 A CB -0.135 18.819 19.000 -0.077 0.000 0.996 31 A HN 0.678 nan 8.150 nan 0.000 0.504 32 N N -0.449 118.126 118.700 -0.209 0.000 2.800 32 N HA -0.122 4.618 4.740 0.001 0.000 0.250 32 N C -0.486 174.959 175.510 -0.108 0.000 1.078 32 N CA 1.523 54.486 53.050 -0.145 0.000 0.804 32 N CB -0.935 37.534 38.487 -0.029 0.000 1.135 32 N HN 0.745 nan 8.380 nan 0.000 0.565 33 K N 0.763 121.065 120.400 -0.162 0.000 2.098 33 K HA 0.554 4.875 4.320 0.001 0.000 0.261 33 K C 0.317 176.851 176.600 -0.110 0.000 0.987 33 K CA -0.561 55.665 56.287 -0.101 0.000 0.916 33 K CB 1.833 34.277 32.500 -0.093 0.000 1.039 33 K HN -0.132 nan 8.250 nan 0.000 0.455 34 V N 1.565 121.448 119.914 -0.052 0.000 2.357 34 V HA 0.436 4.557 4.120 0.001 0.000 0.284 34 V C -0.307 175.769 176.094 -0.030 0.000 1.018 34 V CA -0.948 61.322 62.300 -0.049 0.000 0.841 34 V CB 1.253 33.081 31.823 0.008 0.000 0.991 34 V HN 0.820 nan 8.190 nan 0.000 0.437 35 A N 6.477 129.276 122.820 -0.035 0.000 2.318 35 A HA 0.845 5.165 4.320 0.001 0.000 0.317 35 A C -0.716 176.872 177.584 0.007 0.000 1.159 35 A CA -0.549 51.476 52.037 -0.019 0.000 0.799 35 A CB 0.725 19.702 19.000 -0.037 0.000 1.194 35 A HN 0.809 nan 8.150 nan 0.000 0.479 36 L N 2.686 123.918 121.223 0.014 0.000 2.292 36 L HA 0.562 4.902 4.340 0.001 0.000 0.284 36 L C -0.756 176.122 176.870 0.013 0.000 1.065 36 L CA -0.758 54.097 54.840 0.024 0.000 0.806 36 L CB 1.454 43.529 42.059 0.028 0.000 1.175 36 L HN 0.400 nan 8.230 nan 0.000 0.431 37 V N 1.254 121.180 119.914 0.019 0.000 2.409 37 V HA 0.248 4.368 4.120 0.001 0.000 0.290 37 V C 0.376 176.484 176.094 0.025 0.000 1.017 37 V CA -0.747 61.561 62.300 0.014 0.000 0.841 37 V CB 1.666 33.494 31.823 0.008 0.000 1.003 37 V HN 0.890 nan 8.190 nan 0.000 0.426 38 T N 1.675 116.240 114.554 0.019 0.000 2.898 38 T HA 0.518 4.869 4.350 0.001 0.000 0.301 38 T C 0.842 175.554 174.700 0.019 0.000 1.049 38 T CA 0.322 62.435 62.100 0.022 0.000 1.095 38 T CB 1.276 70.154 68.868 0.018 0.000 0.976 38 T HN 2.305 nan 8.240 nan 0.000 0.539 39 A N 1.581 124.413 122.820 0.020 0.000 2.610 39 A HA -0.084 4.236 4.320 0.001 0.000 0.299 39 A C 1.048 178.657 177.584 0.040 0.000 1.487 39 A CA 0.683 52.730 52.037 0.016 0.000 0.743 39 A CB -2.413 16.583 19.000 -0.006 0.000 1.070 39 A HN 2.047 nan 8.150 nan 0.000 0.439 40 S N -1.505 114.237 115.700 0.070 0.000 2.624 40 S HA 0.383 4.854 4.470 0.001 0.000 0.246 40 S C 0.819 175.554 174.600 0.225 0.000 1.072 40 S CA 0.667 58.942 58.200 0.125 0.000 1.045 40 S CB -0.188 63.068 63.200 0.094 0.000 0.851 40 S HN 1.606 nan 8.310 nan 0.000 0.480 41 T N -2.759 111.877 114.554 0.136 0.000 3.054 41 T HA 0.345 4.696 4.350 0.001 0.000 0.255 41 T C -0.235 174.398 174.700 -0.112 0.000 1.035 41 T CA -0.094 62.039 62.100 0.056 0.000 0.941 41 T CB 0.086 68.961 68.868 0.011 0.000 1.026 41 T HN 0.325 nan 8.240 nan 0.000 0.533 42 D N -1.193 119.207 120.400 -0.000 0.000 2.622 42 D HA 0.521 5.162 4.640 0.001 0.000 0.255 42 D C 0.781 177.140 176.300 0.098 0.000 1.246 42 D CA 0.824 54.798 54.000 -0.044 0.000 0.795 42 D CB 1.390 42.170 40.800 -0.033 0.000 1.369 42 D HN 0.300 nan 8.370 nan 0.000 0.425 43 G N 1.059 109.919 108.800 0.100 0.000 2.611 43 G HA2 -0.353 3.607 3.960 0.001 0.000 0.301 43 G HA3 -0.353 3.607 3.960 0.001 0.000 0.301 43 G C 1.464 176.429 174.900 0.108 0.000 1.233 43 G CA 0.617 45.776 45.100 0.098 0.000 0.993 43 G HN 0.608 nan 8.290 nan 0.000 0.553 44 I N 1.604 122.199 120.570 0.042 0.000 2.142 44 I HA -0.061 4.110 4.170 0.001 0.000 0.240 44 I C 3.171 179.305 176.117 0.029 0.000 1.078 44 I CA 2.100 63.409 61.300 0.015 0.000 1.343 44 I CB -0.789 37.190 38.000 -0.034 0.000 1.046 44 I HN 0.652 nan 8.210 nan 0.000 0.405 45 G N 0.370 109.192 108.800 0.037 0.000 2.440 45 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 45 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 45 G C 1.631 176.585 174.900 0.090 0.000 1.154 45 G CA 0.680 45.808 45.100 0.046 0.000 0.767 45 G HN 0.321 nan 8.290 nan 0.000 0.552 46 F N 2.376 122.320 119.950 -0.011 0.000 2.102 46 F HA 0.101 4.628 4.527 0.001 0.000 0.298 46 F C 2.798 178.594 175.800 -0.005 0.000 1.105 46 F CA 1.215 59.213 58.000 -0.003 0.000 1.239 46 F CB -0.391 38.611 39.000 0.003 0.000 0.991 46 F HN 0.225 nan 8.300 nan 0.000 0.474 47 A N 0.590 123.401 122.820 -0.014 0.000 1.933 47 A HA -0.162 4.158 4.320 0.001 0.000 0.218 47 A C 2.306 179.810 177.584 -0.133 0.000 1.175 47 A CA 1.980 53.952 52.037 -0.108 0.000 0.628 47 A CB -1.231 17.762 19.000 -0.011 0.000 0.814 47 A HN 0.500 nan 8.150 nan 0.000 0.444 48 I N -0.327 120.194 120.570 -0.082 0.000 2.179 48 I HA -0.279 3.892 4.170 0.001 0.000 0.242 48 I C 2.975 179.030 176.117 -0.104 0.000 1.088 48 I CA 1.072 62.329 61.300 -0.072 0.000 1.357 48 I CB -0.342 37.635 38.000 -0.039 0.000 1.051 48 I HN 0.356 nan 8.210 nan 0.000 0.409 49 A N 0.795 123.536 122.820 -0.132 0.000 1.902 49 A HA -0.252 4.068 4.320 0.001 0.000 0.217 49 A C 2.442 179.906 177.584 -0.201 0.000 1.181 49 A CA 1.844 53.798 52.037 -0.138 0.000 0.623 49 A CB -0.675 18.259 19.000 -0.110 0.000 0.818 49 A HN 0.378 nan 8.150 nan 0.000 0.443 50 R N -0.762 119.535 120.500 -0.338 0.000 2.080 50 R HA -0.219 4.122 4.340 0.001 0.000 0.236 50 R C 2.373 178.571 176.300 -0.171 0.000 1.137 50 R CA 2.028 57.942 56.100 -0.310 0.000 0.943 50 R CB -0.270 29.782 30.300 -0.414 0.000 0.846 50 R HN 0.373 nan 8.270 nan 0.000 0.431 51 R N 0.830 121.245 120.500 -0.141 0.000 2.073 51 R HA -0.038 4.303 4.340 0.001 0.000 0.234 51 R C 2.305 178.560 176.300 -0.075 0.000 1.134 51 R CA 1.634 57.681 56.100 -0.089 0.000 0.952 51 R CB -0.787 29.473 30.300 -0.066 0.000 0.850 51 R HN 0.347 nan 8.270 nan 0.000 0.433 52 L N -0.189 120.988 121.223 -0.077 0.000 2.043 52 L HA -0.196 4.144 4.340 0.001 0.000 0.212 52 L C 2.463 179.283 176.870 -0.083 0.000 1.075 52 L CA 1.606 56.402 54.840 -0.072 0.000 0.752 52 L CB -0.674 41.343 42.059 -0.069 0.000 0.891 52 L HN 0.346 nan 8.230 nan 0.000 0.432 53 A N -0.725 122.043 122.820 -0.086 0.000 1.929 53 A HA -0.195 4.125 4.320 0.001 0.000 0.216 53 A C 2.207 179.747 177.584 -0.073 0.000 1.176 53 A CA 1.115 53.105 52.037 -0.079 0.000 0.628 53 A CB -0.378 18.583 19.000 -0.066 0.000 0.816 53 A HN 0.439 nan 8.150 nan 0.000 0.444 54 Q N -0.317 119.441 119.800 -0.070 0.000 2.181 54 Q HA -0.179 4.161 4.340 0.001 0.000 0.205 54 Q C 0.631 176.600 176.000 -0.053 0.000 0.980 54 Q CA 1.449 57.218 55.803 -0.056 0.000 0.862 54 Q CB -0.135 28.570 28.738 -0.053 0.000 0.905 54 Q HN 0.536 nan 8.270 nan 0.000 0.429 55 D N -1.727 118.637 120.400 -0.059 0.000 2.340 55 D HA 0.088 4.729 4.640 0.001 0.000 0.220 55 D C 0.865 177.119 176.300 -0.077 0.000 1.039 55 D CA 0.848 54.815 54.000 -0.055 0.000 0.866 55 D CB 0.788 41.562 40.800 -0.043 0.000 0.913 55 D HN 0.419 nan 8.370 nan 0.000 0.523 56 G N -0.152 108.587 108.800 -0.101 0.000 2.192 56 G HA2 -0.120 3.840 3.960 0.001 0.000 0.193 56 G HA3 -0.120 3.840 3.960 0.001 0.000 0.193 56 G C 0.510 175.261 174.900 -0.248 0.000 0.999 56 G CA -0.041 44.972 45.100 -0.144 0.000 0.659 56 G HN 0.541 nan 8.290 nan 0.000 0.503 57 A N 1.024 123.715 122.820 -0.214 0.000 2.371 57 A HA 0.636 4.957 4.320 0.001 0.000 0.257 57 A C 0.229 177.635 177.584 -0.298 0.000 1.089 57 A CA -0.335 51.543 52.037 -0.265 0.000 0.794 57 A CB 0.158 19.066 19.000 -0.153 0.000 1.029 57 A HN 0.415 nan 8.150 nan 0.000 0.488 58 H N 1.016 119.970 119.070 -0.193 0.000 2.742 58 H HA 0.380 4.936 4.556 0.001 0.000 0.302 58 H C -0.585 174.609 175.328 -0.223 0.000 1.069 58 H CA -0.124 55.746 56.048 -0.298 0.000 1.446 58 H CB 0.726 30.032 29.762 -0.760 0.000 1.462 58 H HN 0.275 nan 8.280 nan 0.000 0.499 59 V N 4.540 124.460 119.914 0.011 0.000 2.495 59 V HA 0.165 4.285 4.120 0.001 0.000 0.298 59 V C 0.082 176.224 176.094 0.080 0.000 1.031 59 V CA -0.854 61.459 62.300 0.021 0.000 0.871 59 V CB 2.241 34.062 31.823 -0.004 0.000 0.988 59 V HN 0.461 nan 8.190 nan 0.000 0.432 60 V N 5.799 125.763 119.914 0.084 0.000 2.311 60 V HA 0.337 4.457 4.120 0.001 0.000 0.275 60 V C 0.147 176.283 176.094 0.070 0.000 1.022 60 V CA -0.566 61.791 62.300 0.096 0.000 0.830 60 V CB 1.461 33.347 31.823 0.105 0.000 1.012 60 V HN 0.736 nan 8.190 nan 0.000 0.452 61 V N 3.216 123.175 119.914 0.074 0.000 2.834 61 V HA 0.954 5.075 4.120 0.001 0.000 0.301 61 V C 0.198 176.336 176.094 0.072 0.000 1.066 61 V CA -0.113 62.234 62.300 0.079 0.000 1.052 61 V CB 1.405 33.296 31.823 0.113 0.000 1.021 61 V HN 0.992 nan 8.190 nan 0.000 0.480 62 S N 1.780 117.519 115.700 0.066 0.000 2.547 62 S HA 0.893 5.363 4.470 0.001 0.000 0.270 62 S C -0.580 174.047 174.600 0.045 0.000 1.150 62 S CA -0.027 58.205 58.200 0.054 0.000 0.850 62 S CB 1.523 64.753 63.200 0.049 0.000 1.118 62 S HN 2.348 nan 8.310 nan 0.000 0.461 63 S N 1.102 116.823 115.700 0.034 0.000 2.724 63 S HA 0.535 5.006 4.470 0.001 0.000 0.278 63 S C 0.272 174.879 174.600 0.010 0.000 1.190 63 S CA -1.119 57.089 58.200 0.013 0.000 0.860 63 S CB 0.727 63.933 63.200 0.010 0.000 1.206 63 S HN 0.737 nan 8.310 nan 0.000 0.507 64 R N 0.545 121.033 120.500 -0.020 0.000 2.115 64 R HA 0.184 4.524 4.340 0.001 0.000 0.226 64 R C -0.095 176.221 176.300 0.027 0.000 1.100 64 R CA 0.780 56.877 56.100 -0.005 0.000 0.980 64 R CB -0.125 30.134 30.300 -0.069 0.000 0.875 64 R HN 0.343 nan 8.270 nan 0.000 0.445 65 K N 0.846 121.255 120.400 0.016 0.000 2.274 65 K HA 0.081 4.401 4.320 0.001 0.000 0.262 65 K C 0.199 176.810 176.600 0.018 0.000 0.961 65 K CA -0.364 55.934 56.287 0.019 0.000 0.833 65 K CB 2.031 34.538 32.500 0.012 0.000 1.102 65 K HN -0.175 nan 8.250 nan 0.000 0.436 66 Q N 2.324 122.137 119.800 0.021 0.000 2.124 66 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 66 Q C 1.773 177.781 176.000 0.014 0.000 0.977 66 Q CA 1.869 57.684 55.803 0.020 0.000 0.850 66 Q CB 0.232 28.982 28.738 0.020 0.000 0.901 66 Q HN 0.590 nan 8.270 nan 0.000 0.429 67 Q N -0.516 119.290 119.800 0.009 0.000 2.167 67 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 67 Q C 1.152 177.148 176.000 -0.006 0.000 0.970 67 Q CA 1.496 57.300 55.803 0.003 0.000 0.855 67 Q CB -0.501 28.237 28.738 0.001 0.000 0.911 67 Q HN 0.394 nan 8.270 nan 0.000 0.438 68 N N 1.102 119.797 118.700 -0.008 0.000 2.142 68 N HA -0.078 4.663 4.740 0.001 0.000 0.186 68 N C 2.083 177.585 175.510 -0.014 0.000 1.023 68 N CA 1.461 54.497 53.050 -0.024 0.000 0.852 68 N CB -0.441 38.033 38.487 -0.021 0.000 0.998 68 N HN 0.102 nan 8.380 nan 0.000 0.424 69 V N 2.080 122.000 119.914 0.010 0.000 2.255 69 V HA -0.221 3.899 4.120 0.001 0.000 0.247 69 V C 1.715 177.829 176.094 0.034 0.000 1.051 69 V CA 1.787 64.106 62.300 0.032 0.000 1.018 69 V CB -0.512 31.332 31.823 0.036 0.000 0.641 69 V HN 0.197 nan 8.190 nan 0.000 0.445 70 D N -0.698 119.716 120.400 0.022 0.000 2.117 70 D HA -0.188 4.452 4.640 0.001 0.000 0.197 70 D C 2.183 178.497 176.300 0.022 0.000 0.987 70 D CA 1.434 55.449 54.000 0.024 0.000 0.829 70 D CB -0.237 40.573 40.800 0.017 0.000 0.961 70 D HN 0.436 nan 8.370 nan 0.000 0.460 71 Q N 0.975 120.776 119.800 0.002 0.000 2.050 71 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 71 Q C 1.975 177.972 176.000 -0.005 0.000 0.980 71 Q CA 2.025 57.819 55.803 -0.015 0.000 0.840 71 Q CB -0.579 28.128 28.738 -0.052 0.000 0.898 71 Q HN 0.174 nan 8.270 nan 0.000 0.424 72 A N -0.420 122.391 122.820 -0.015 0.000 1.873 72 A HA -0.210 4.110 4.320 0.001 0.000 0.218 72 A C 2.317 180.034 177.584 0.223 0.000 1.193 72 A CA 2.113 54.206 52.037 0.093 0.000 0.629 72 A CB -1.193 17.886 19.000 0.132 0.000 0.826 72 A HN 0.291 nan 8.150 nan 0.000 0.447 73 V N -0.239 119.757 119.914 0.137 0.000 2.343 73 V HA -0.255 3.866 4.120 0.001 0.000 0.247 73 V C 3.054 179.206 176.094 0.098 0.000 1.051 73 V CA 2.050 64.419 62.300 0.115 0.000 1.036 73 V CB -1.308 30.562 31.823 0.079 0.000 0.654 73 V HN 0.657 nan 8.190 nan 0.000 0.451 74 A N -0.294 122.572 122.820 0.077 0.000 1.902 74 A HA -0.220 4.100 4.320 0.001 0.000 0.217 74 A C 2.402 180.032 177.584 0.076 0.000 1.181 74 A CA 2.508 54.582 52.037 0.061 0.000 0.623 74 A CB -0.935 18.089 19.000 0.041 0.000 0.818 74 A HN 0.512 nan 8.150 nan 0.000 0.443 75 T N 0.494 115.112 114.554 0.107 0.000 2.737 75 T HA -0.054 4.296 4.350 0.001 0.000 0.265 75 T C 1.812 176.595 174.700 0.139 0.000 1.038 75 T CA 1.452 63.633 62.100 0.134 0.000 1.144 75 T CB -0.356 68.633 68.868 0.203 0.000 0.866 75 T HN 0.363 nan 8.240 nan 0.000 0.434 76 L N 0.657 121.977 121.223 0.162 0.000 2.093 76 L HA -0.072 4.268 4.340 0.001 0.000 0.208 76 L C 2.863 179.768 176.870 0.059 0.000 1.085 76 L CA 1.215 56.106 54.840 0.086 0.000 0.755 76 L CB -0.585 41.508 42.059 0.057 0.000 0.904 76 L HN 0.307 nan 8.230 nan 0.000 0.435 77 Q N -0.135 119.705 119.800 0.067 0.000 2.167 77 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 77 Q C 2.236 178.262 176.000 0.044 0.000 0.970 77 Q CA 1.295 57.130 55.803 0.052 0.000 0.855 77 Q CB -0.265 28.504 28.738 0.051 0.000 0.911 77 Q HN 0.593 nan 8.270 nan 0.000 0.438 78 G N 0.582 109.411 108.800 0.048 0.000 2.509 78 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 78 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 78 G C 0.853 175.774 174.900 0.035 0.000 1.124 78 G CA 0.256 45.380 45.100 0.040 0.000 0.776 78 G HN 0.316 nan 8.290 nan 0.000 0.547 79 E N -0.494 119.727 120.200 0.036 0.000 2.479 79 E HA 0.282 4.633 4.350 0.001 0.000 0.193 79 E C 1.595 178.206 176.600 0.017 0.000 1.049 79 E CA 0.137 56.552 56.400 0.024 0.000 0.870 79 E CB 0.193 29.904 29.700 0.019 0.000 0.944 79 E HN 0.334 nan 8.360 nan 0.000 0.492 80 G N 1.470 110.284 108.800 0.023 0.000 2.137 80 G HA2 -0.272 3.688 3.960 0.001 0.000 0.237 80 G HA3 -0.272 3.688 3.960 0.001 0.000 0.237 80 G C 0.048 174.963 174.900 0.024 0.000 1.002 80 G CA -0.072 45.041 45.100 0.022 0.000 0.702 80 G HN 0.150 nan 8.290 nan 0.000 0.515 81 L N 0.470 121.707 121.223 0.024 0.000 2.343 81 L HA 0.613 4.954 4.340 0.001 0.000 0.275 81 L C 1.207 178.107 176.870 0.051 0.000 1.056 81 L CA -0.485 54.368 54.840 0.022 0.000 0.804 81 L CB 1.866 43.924 42.059 -0.001 0.000 1.203 81 L HN 0.155 nan 8.230 nan 0.000 0.440 82 S N 2.350 118.096 115.700 0.076 0.000 3.900 82 S HA 0.311 4.781 4.470 0.001 0.000 0.248 82 S C -0.434 174.245 174.600 0.131 0.000 1.310 82 S CA -0.510 57.778 58.200 0.146 0.000 0.915 82 S CB -0.744 62.649 63.200 0.322 0.000 1.588 82 S HN 0.336 nan 8.310 nan 0.000 0.472 83 V N 4.165 124.138 119.914 0.098 0.000 2.588 83 V HA 0.649 4.770 4.120 0.001 0.000 0.304 83 V C 0.356 176.509 176.094 0.099 0.000 1.042 83 V CA -0.685 61.670 62.300 0.092 0.000 0.877 83 V CB 2.063 33.922 31.823 0.060 0.000 0.996 83 V HN 0.795 nan 8.190 nan 0.000 0.425 84 T N 1.091 115.712 114.554 0.112 0.000 2.888 84 T HA 0.938 5.289 4.350 0.001 0.000 0.288 84 T C -0.117 174.631 174.700 0.080 0.000 1.063 84 T CA -0.402 61.750 62.100 0.085 0.000 1.010 84 T CB 2.219 71.129 68.868 0.070 0.000 1.214 84 T HN 1.050 nan 8.240 nan 0.000 0.533 85 G N -1.099 107.739 108.800 0.062 0.000 2.680 85 G HA2 0.694 4.654 3.960 0.001 0.000 0.290 85 G HA3 0.694 4.654 3.960 0.001 0.000 0.290 85 G C -1.253 173.674 174.900 0.045 0.000 1.355 85 G CA -0.699 44.437 45.100 0.060 0.000 0.903 85 G HN 0.945 nan 8.290 nan 0.000 0.474 86 T N -1.372 113.209 114.554 0.045 0.000 2.830 86 T HA 0.419 4.770 4.350 0.001 0.000 0.322 86 T C -1.153 173.572 174.700 0.041 0.000 1.501 86 T CA -0.319 61.804 62.100 0.038 0.000 1.036 86 T CB 1.620 70.509 68.868 0.034 0.000 1.379 86 T HN 0.593 nan 8.240 nan 0.000 0.493 87 V N 2.438 122.376 119.914 0.039 0.000 2.555 87 V HA 0.476 4.597 4.120 0.001 0.000 0.286 87 V C 0.398 176.525 176.094 0.054 0.000 1.044 87 V CA -0.189 62.138 62.300 0.045 0.000 1.026 87 V CB 0.699 32.549 31.823 0.046 0.000 0.981 87 V HN 0.951 nan 8.190 nan 0.000 0.480 88 C N 6.567 125.905 119.300 0.062 0.000 2.679 88 C HA 0.353 4.814 4.460 0.001 0.000 0.354 88 C C -0.519 174.535 174.990 0.108 0.000 1.067 88 C CA -0.850 58.216 59.018 0.080 0.000 1.317 88 C CB 0.289 28.067 27.740 0.064 0.000 1.843 88 C HN 0.966 nan 8.230 nan 0.000 0.459 89 H N 4.773 123.861 119.070 0.029 0.000 2.782 89 H HA 0.234 4.791 4.556 0.001 0.000 0.285 89 H C 1.273 176.620 175.328 0.030 0.000 1.093 89 H CA 1.215 57.282 56.048 0.032 0.000 1.410 89 H CB 1.589 31.369 29.762 0.032 0.000 1.439 89 H HN 0.782 nan 8.280 nan 0.000 0.469 90 V N 3.101 123.181 119.914 0.277 0.000 2.720 90 V HA -0.079 4.041 4.120 0.001 0.000 0.256 90 V C 2.036 178.249 176.094 0.198 0.000 1.082 90 V CA 1.864 64.273 62.300 0.182 0.000 1.101 90 V CB -0.898 30.985 31.823 0.100 0.000 0.693 90 V HN 0.691 nan 8.190 nan 0.000 0.479 91 G N -0.025 108.985 108.800 0.350 0.000 2.598 91 G HA2 -0.033 3.927 3.960 0.001 0.000 0.215 91 G HA3 -0.033 3.927 3.960 0.001 0.000 0.215 91 G C 0.796 175.666 174.900 -0.049 0.000 1.131 91 G CA -0.024 45.144 45.100 0.113 0.000 0.785 91 G HN 0.593 nan 8.290 nan 0.000 0.539 92 K N 0.747 121.112 120.400 -0.059 0.000 2.263 92 K HA 0.513 4.833 4.320 0.001 0.000 0.272 92 K C 1.177 177.773 176.600 -0.007 0.000 1.033 92 K CA -0.144 56.102 56.287 -0.069 0.000 0.884 92 K CB 1.803 34.248 32.500 -0.091 0.000 1.107 92 K HN -0.001 nan 8.250 nan 0.000 0.460 93 A N 3.838 126.654 122.820 -0.008 0.000 1.927 93 A HA -0.255 4.065 4.320 0.001 0.000 0.220 93 A C 1.764 179.353 177.584 0.008 0.000 1.185 93 A CA 1.714 53.754 52.037 0.004 0.000 0.639 93 A CB -0.270 18.731 19.000 0.001 0.000 0.820 93 A HN 0.871 nan 8.150 nan 0.000 0.451 94 E N -0.672 119.530 120.200 0.003 0.000 2.106 94 E HA -0.160 4.190 4.350 0.001 0.000 0.192 94 E C 1.516 178.126 176.600 0.017 0.000 0.984 94 E CA 1.009 57.414 56.400 0.008 0.000 0.806 94 E CB -0.185 29.517 29.700 0.003 0.000 0.750 94 E HN 0.563 nan 8.360 nan 0.000 0.458 95 D N 0.422 120.836 120.400 0.024 0.000 2.117 95 D HA -0.107 4.533 4.640 0.001 0.000 0.197 95 D C 1.920 178.245 176.300 0.041 0.000 0.987 95 D CA 0.905 54.929 54.000 0.041 0.000 0.829 95 D CB -0.067 40.774 40.800 0.068 0.000 0.961 95 D HN 0.059 nan 8.370 nan 0.000 0.460 96 R N 0.522 121.046 120.500 0.039 0.000 2.083 96 R HA -0.112 4.229 4.340 0.001 0.000 0.237 96 R C 2.225 178.542 176.300 0.028 0.000 1.137 96 R CA 1.199 57.321 56.100 0.037 0.000 0.951 96 R CB -0.269 30.051 30.300 0.034 0.000 0.851 96 R HN 0.319 nan 8.270 nan 0.000 0.434 97 E N 0.086 120.300 120.200 0.023 0.000 2.106 97 E HA -0.165 4.186 4.350 0.001 0.000 0.192 97 E C 2.109 178.720 176.600 0.019 0.000 0.984 97 E CA 0.788 57.199 56.400 0.018 0.000 0.806 97 E CB -0.053 29.655 29.700 0.014 0.000 0.750 97 E HN 0.197 nan 8.360 nan 0.000 0.458 98 R N 0.625 121.138 120.500 0.020 0.000 2.115 98 R HA -0.117 4.224 4.340 0.001 0.000 0.230 98 R C 2.320 178.634 176.300 0.024 0.000 1.111 98 R CA 0.563 56.675 56.100 0.020 0.000 0.976 98 R CB -0.102 30.209 30.300 0.020 0.000 0.870 98 R HN 0.142 nan 8.270 nan 0.000 0.445 99 L N 0.552 121.793 121.223 0.030 0.000 2.017 99 L HA -0.139 4.201 4.340 0.001 0.000 0.208 99 L C 1.978 178.868 176.870 0.034 0.000 1.073 99 L CA 1.622 56.483 54.840 0.034 0.000 0.745 99 L CB -0.500 41.582 42.059 0.039 0.000 0.894 99 L HN -0.046 nan 8.230 nan 0.000 0.432 100 V N 0.268 120.199 119.914 0.030 0.000 2.295 100 V HA -0.297 3.823 4.120 0.001 0.000 0.246 100 V C 2.845 178.955 176.094 0.026 0.000 1.049 100 V CA 1.713 64.031 62.300 0.029 0.000 1.024 100 V CB -1.462 30.375 31.823 0.024 0.000 0.648 100 V HN 0.630 nan 8.190 nan 0.000 0.447 101 A N -0.308 122.524 122.820 0.020 0.000 1.908 101 A HA -0.258 4.063 4.320 0.001 0.000 0.218 101 A C 2.398 179.988 177.584 0.009 0.000 1.181 101 A CA 2.646 54.691 52.037 0.013 0.000 0.627 101 A CB -1.085 17.921 19.000 0.009 0.000 0.818 101 A HN 0.511 nan 8.150 nan 0.000 0.445 102 T N 0.314 114.875 114.554 0.012 0.000 2.684 102 T HA -0.088 4.263 4.350 0.001 0.000 0.267 102 T C 2.231 176.932 174.700 0.003 0.000 1.036 102 T CA 1.872 63.974 62.100 0.004 0.000 1.148 102 T CB -0.522 68.353 68.868 0.013 0.000 0.863 102 T HN 0.630 nan 8.240 nan 0.000 0.436 103 A N 0.895 123.738 122.820 0.038 0.000 1.877 103 A HA -0.054 4.267 4.320 0.001 0.000 0.216 103 A C 2.612 180.239 177.584 0.072 0.000 1.186 103 A CA 1.497 53.587 52.037 0.088 0.000 0.620 103 A CB -1.055 18.010 19.000 0.109 0.000 0.822 103 A HN 0.351 nan 8.150 nan 0.000 0.443 104 V N 0.400 120.341 119.914 0.045 0.000 2.295 104 V HA -0.302 3.818 4.120 0.001 0.000 0.246 104 V C 2.555 178.651 176.094 0.004 0.000 1.049 104 V CA 2.478 64.799 62.300 0.034 0.000 1.024 104 V CB -0.737 31.101 31.823 0.024 0.000 0.648 104 V HN 0.724 nan 8.190 nan 0.000 0.447 105 K N -0.260 120.130 120.400 -0.016 0.000 2.032 105 K HA -0.240 4.080 4.320 0.001 0.000 0.209 105 K C 2.134 178.682 176.600 -0.087 0.000 1.048 105 K CA 1.986 58.249 56.287 -0.040 0.000 0.927 105 K CB -0.249 32.229 32.500 -0.037 0.000 0.712 105 K HN 0.342 nan 8.250 nan 0.000 0.441 106 L N 0.110 121.242 121.223 -0.151 0.000 2.095 106 L HA -0.076 4.264 4.340 0.001 0.000 0.204 106 L C 1.662 178.277 176.870 -0.426 0.000 1.080 106 L CA 1.765 56.402 54.840 -0.340 0.000 0.759 106 L CB -0.161 41.596 42.059 -0.502 0.000 0.914 106 L HN 0.312 nan 8.230 nan 0.000 0.439 107 H N -1.803 117.242 119.070 -0.041 0.000 3.046 107 H HA 0.413 4.969 4.556 0.001 0.000 0.262 107 H C 1.514 176.833 175.328 -0.014 0.000 1.044 107 H CA 0.644 56.663 56.048 -0.049 0.000 1.209 107 H CB 0.820 30.565 29.762 -0.028 0.000 1.507 107 H HN 0.369 nan 8.280 nan 0.000 0.507 108 G N 0.266 109.116 108.800 0.083 0.000 2.195 108 G HA2 -0.131 3.829 3.960 0.001 0.000 0.224 108 G HA3 -0.131 3.829 3.960 0.001 0.000 0.224 108 G C 0.615 175.548 174.900 0.055 0.000 0.990 108 G CA 0.182 45.314 45.100 0.054 0.000 0.639 108 G HN 0.865 nan 8.290 nan 0.000 0.514 109 G N -1.164 107.680 108.800 0.075 0.000 2.322 109 G HA2 0.574 4.535 3.960 0.001 0.000 0.295 109 G HA3 0.574 4.535 3.960 0.001 0.000 0.295 109 G C -1.684 173.253 174.900 0.062 0.000 1.369 109 G CA -0.323 44.810 45.100 0.056 0.000 0.821 109 G HN 0.857 nan 8.290 nan 0.000 0.536 110 I N 0.772 121.366 120.570 0.040 0.000 2.466 110 I HA 0.367 4.538 4.170 0.001 0.000 0.289 110 I C -0.370 175.755 176.117 0.013 0.000 1.026 110 I CA -0.785 60.534 61.300 0.031 0.000 1.078 110 I CB 2.357 40.374 38.000 0.028 0.000 1.249 110 I HN 0.511 nan 8.210 nan 0.000 0.429 111 D N 5.331 125.732 120.400 0.002 0.000 2.463 111 D HA 0.333 4.974 4.640 0.001 0.000 0.237 111 D C 0.312 176.600 176.300 -0.019 0.000 1.013 111 D CA 0.979 54.972 54.000 -0.012 0.000 0.910 111 D CB 1.440 42.227 40.800 -0.022 0.000 1.080 111 D HN 0.274 nan 8.370 nan 0.000 0.498 112 I N 1.335 121.894 120.570 -0.019 0.000 2.545 112 I HA 0.260 4.431 4.170 0.001 0.000 0.292 112 I C -1.320 174.789 176.117 -0.012 0.000 1.040 112 I CA -0.986 60.300 61.300 -0.023 0.000 1.068 112 I CB 3.019 40.998 38.000 -0.035 0.000 1.251 112 I HN -0.215 nan 8.210 nan 0.000 0.424 113 L N 7.807 129.023 121.223 -0.012 0.000 2.349 113 L HA 0.610 4.950 4.340 0.001 0.000 0.278 113 L C -1.142 175.722 176.870 -0.011 0.000 0.996 113 L CA -0.434 54.402 54.840 -0.006 0.000 0.825 113 L CB 1.718 43.775 42.059 -0.002 0.000 1.243 113 L HN 0.308 nan 8.230 nan 0.000 0.412 114 V N 3.966 123.874 119.914 -0.009 0.000 2.347 114 V HA 0.448 4.568 4.120 0.001 0.000 0.280 114 V C 0.250 176.339 176.094 -0.008 0.000 1.021 114 V CA -0.426 61.867 62.300 -0.012 0.000 0.847 114 V CB 1.260 33.074 31.823 -0.015 0.000 0.990 114 V HN 0.839 nan 8.190 nan 0.000 0.444 115 S N 3.945 119.638 115.700 -0.011 0.000 2.410 115 S HA 0.311 4.782 4.470 0.001 0.000 0.304 115 S C 0.628 175.214 174.600 -0.023 0.000 1.095 115 S CA -0.394 57.800 58.200 -0.011 0.000 1.089 115 S CB 0.103 63.297 63.200 -0.010 0.000 0.968 115 S HN 0.823 nan 8.310 nan 0.000 0.480 116 N N 3.678 122.364 118.700 -0.025 0.000 2.159 116 N HA 0.315 5.055 4.740 0.001 0.000 0.217 116 N C 0.026 175.498 175.510 -0.062 0.000 1.223 116 N CA 0.017 53.039 53.050 -0.047 0.000 0.896 116 N CB 0.632 39.096 38.487 -0.038 0.000 1.064 116 N HN 0.616 nan 8.380 nan 0.000 0.518 117 A N 0.418 123.218 122.820 -0.033 0.000 2.388 117 A HA 0.744 5.064 4.320 0.001 0.000 0.257 117 A C -0.151 177.429 177.584 -0.007 0.000 1.095 117 A CA -0.005 52.019 52.037 -0.022 0.000 0.791 117 A CB 0.383 19.382 19.000 -0.000 0.000 1.029 117 A HN 0.336 nan 8.150 nan 0.000 0.489 118 A N 1.509 124.347 122.820 0.030 0.000 2.549 118 A HA 0.638 4.958 4.320 0.001 0.000 0.297 118 A C -0.146 177.596 177.584 0.263 0.000 1.061 118 A CA -0.066 52.057 52.037 0.145 0.000 0.690 118 A CB 0.871 19.966 19.000 0.159 0.000 1.287 118 A HN 2.192 nan 8.150 nan 0.000 0.402 119 V N 0.394 120.443 119.914 0.225 0.000 2.740 119 V HA 0.292 4.413 4.120 0.001 0.000 0.303 119 V C 0.087 176.227 176.094 0.077 0.000 1.054 119 V CA -0.494 61.894 62.300 0.147 0.000 1.106 119 V CB 0.067 31.949 31.823 0.098 0.000 0.957 119 V HN 0.751 nan 8.190 nan 0.000 0.486 120 N N 6.174 124.777 118.700 -0.162 0.000 2.438 120 N HA 0.325 5.065 4.740 0.001 0.000 0.267 120 N C -2.402 172.555 175.510 -0.922 0.000 1.222 120 N CA -0.594 52.039 53.050 -0.694 0.000 0.930 120 N CB 0.485 38.580 38.487 -0.653 0.000 1.083 120 N HN 0.730 nan 8.380 nan 0.000 0.476 121 P HA 0.284 nan 4.420 nan 0.000 0.288 121 P C -1.167 175.695 177.300 -0.729 0.000 1.267 121 P CA -0.287 62.423 63.100 -0.650 0.000 0.815 121 P CB 0.763 32.154 31.700 -0.515 0.000 0.989 122 F N 1.064 121.041 119.950 0.045 0.000 2.508 122 F HA 0.384 4.911 4.527 0.001 0.000 0.325 122 F C 0.659 176.461 175.800 0.003 0.000 1.090 122 F CA -1.221 56.823 58.000 0.073 0.000 0.945 122 F CB 1.204 40.201 39.000 -0.004 0.000 1.156 122 F HN 0.200 nan 8.300 nan 0.000 0.463 123 F N 2.043 121.974 119.950 -0.032 0.000 2.602 123 F HA 0.457 4.984 4.527 0.001 0.000 0.385 123 F C 0.386 176.042 175.800 -0.240 0.000 1.063 123 F CA 0.422 58.143 58.000 -0.466 0.000 1.233 123 F CB 0.005 38.793 39.000 -0.354 0.000 1.067 123 F HN 0.494 nan 8.300 nan 0.000 0.564 124 G N 4.221 112.579 108.800 -0.738 0.000 2.750 124 G HA2 0.342 4.303 3.960 0.001 0.000 0.298 124 G HA3 0.342 4.303 3.960 0.001 0.000 0.298 124 G C -1.332 173.259 174.900 -0.516 0.000 1.412 124 G CA -0.549 44.320 45.100 -0.385 0.000 1.078 124 G HN 0.829 nan 8.290 nan 0.000 0.573 125 S N 1.310 116.816 115.700 -0.324 0.000 2.563 125 S HA 0.025 4.495 4.470 0.001 0.000 0.284 125 S C 1.776 176.297 174.600 -0.131 0.000 1.331 125 S CA -0.091 57.980 58.200 -0.216 0.000 1.047 125 S CB 0.466 63.620 63.200 -0.075 0.000 0.859 125 S HN 0.976 nan 8.310 nan 0.000 0.514 126 I N 4.389 124.914 120.570 -0.076 0.000 2.315 126 I HA -0.146 4.024 4.170 0.001 0.000 0.251 126 I C 1.932 178.087 176.117 0.063 0.000 1.125 126 I CA 1.698 63.017 61.300 0.031 0.000 1.392 126 I CB -0.286 37.768 38.000 0.090 0.000 1.065 126 I HN 0.705 nan 8.210 nan 0.000 0.424 127 M N -0.584 119.033 119.600 0.028 0.000 2.460 127 M HA -0.113 4.368 4.480 0.001 0.000 0.263 127 M C 1.160 177.480 176.300 0.033 0.000 1.071 127 M CA 1.226 56.547 55.300 0.035 0.000 1.096 127 M CB -1.146 31.467 32.600 0.022 0.000 1.408 127 M HN 0.252 nan 8.290 nan 0.000 0.463 128 D N -0.445 119.963 120.400 0.013 0.000 2.417 128 D HA 0.113 4.754 4.640 0.001 0.000 0.207 128 D C 0.303 176.609 176.300 0.010 0.000 1.075 128 D CA 0.138 54.143 54.000 0.009 0.000 0.851 128 D CB 0.914 41.710 40.800 -0.006 0.000 0.976 128 D HN 0.077 nan 8.370 nan 0.000 0.505 129 V N 3.147 123.065 119.914 0.006 0.000 2.493 129 V HA 0.026 4.147 4.120 0.001 0.000 0.292 129 V C 1.143 177.291 176.094 0.090 0.000 1.016 129 V CA 0.127 62.422 62.300 -0.008 0.000 1.097 129 V CB 0.377 32.136 31.823 -0.107 0.000 0.947 129 V HN 0.210 nan 8.190 nan 0.000 0.479 130 T N 1.084 115.679 114.554 0.069 0.000 2.868 130 T HA 0.190 4.540 4.350 0.001 0.000 0.292 130 T C 1.064 175.887 174.700 0.204 0.000 1.028 130 T CA -0.177 61.990 62.100 0.112 0.000 1.059 130 T CB 1.137 70.047 68.868 0.070 0.000 0.991 130 T HN 0.769 nan 8.240 nan 0.000 0.531 131 E N 0.448 120.768 120.200 0.200 0.000 2.160 131 E HA -0.214 4.137 4.350 0.001 0.000 0.195 131 E C 1.686 178.405 176.600 0.199 0.000 0.991 131 E CA 1.397 57.934 56.400 0.229 0.000 0.810 131 E CB -0.075 29.700 29.700 0.126 0.000 0.742 131 E HN 0.814 nan 8.360 nan 0.000 0.466 132 E N -0.270 120.009 120.200 0.131 0.000 2.077 132 E HA -0.161 4.189 4.350 0.001 0.000 0.193 132 E C 2.039 178.703 176.600 0.107 0.000 0.989 132 E CA 1.279 57.742 56.400 0.104 0.000 0.800 132 E CB -0.040 29.704 29.700 0.073 0.000 0.746 132 E HN 0.116 nan 8.360 nan 0.000 0.452 133 V N -0.415 119.550 119.914 0.085 0.000 2.358 133 V HA -0.227 3.894 4.120 0.001 0.000 0.246 133 V C 1.699 177.803 176.094 0.018 0.000 1.047 133 V CA 1.632 63.946 62.300 0.024 0.000 1.035 133 V CB -0.546 31.247 31.823 -0.050 0.000 0.658 133 V HN 0.413 nan 8.190 nan 0.000 0.452 134 W N 0.440 121.769 121.300 0.049 0.000 2.338 134 W HA -0.173 4.487 4.660 0.000 0.000 0.304 134 W C 2.398 178.941 176.519 0.040 0.000 1.212 134 W CA 1.506 58.876 57.345 0.041 0.000 1.264 134 W CB -0.325 29.151 29.460 0.028 0.000 1.142 134 W HN 0.267 nan 8.180 nan 0.000 0.512 135 D N -0.172 120.387 120.400 0.265 0.000 2.097 135 D HA -0.163 4.477 4.640 0.001 0.000 0.195 135 D C 1.844 178.223 176.300 0.132 0.000 0.989 135 D CA 1.378 55.480 54.000 0.169 0.000 0.827 135 D CB -0.492 40.381 40.800 0.122 0.000 0.966 135 D HN 0.020 nan 8.370 nan 0.000 0.456 136 K N 0.136 120.606 120.400 0.116 0.000 2.097 136 K HA -0.034 4.286 4.320 0.001 0.000 0.205 136 K C 1.993 178.654 176.600 0.100 0.000 1.050 136 K CA 1.140 57.488 56.287 0.101 0.000 0.938 136 K CB -0.309 32.249 32.500 0.096 0.000 0.718 136 K HN 0.005 nan 8.250 nan 0.000 0.442 137 T N 0.874 115.483 114.554 0.092 0.000 2.737 137 T HA -0.049 4.302 4.350 0.001 0.000 0.265 137 T C 1.674 176.433 174.700 0.098 0.000 1.038 137 T CA 1.220 63.368 62.100 0.080 0.000 1.144 137 T CB -0.154 68.723 68.868 0.015 0.000 0.866 137 T HN 0.093 nan 8.240 nan 0.000 0.434 138 L N 0.979 122.284 121.223 0.137 0.000 2.141 138 L HA -0.079 4.262 4.340 0.001 0.000 0.209 138 L C 2.594 179.516 176.870 0.087 0.000 1.094 138 L CA 1.127 56.042 54.840 0.125 0.000 0.763 138 L CB -0.514 41.643 42.059 0.164 0.000 0.908 138 L HN 0.233 nan 8.230 nan 0.000 0.437 139 D N 0.732 121.186 120.400 0.089 0.000 2.078 139 D HA -0.194 4.447 4.640 0.001 0.000 0.193 139 D C 2.100 178.444 176.300 0.074 0.000 0.990 139 D CA 1.539 55.583 54.000 0.074 0.000 0.827 139 D CB 0.115 40.960 40.800 0.075 0.000 0.975 139 D HN 0.054 nan 8.370 nan 0.000 0.451 140 I N 0.571 121.194 120.570 0.089 0.000 2.406 140 I HA -0.116 4.054 4.170 0.001 0.000 0.249 140 I C 1.653 177.811 176.117 0.069 0.000 1.122 140 I CA 0.868 62.225 61.300 0.096 0.000 1.431 140 I CB -1.174 36.898 38.000 0.121 0.000 1.087 140 I HN 0.060 nan 8.210 nan 0.000 0.424 141 N N 0.137 118.872 118.700 0.059 0.000 2.333 141 N HA -0.026 4.714 4.740 0.001 0.000 0.178 141 N C 1.763 177.274 175.510 0.002 0.000 1.018 141 N CA 0.790 53.855 53.050 0.025 0.000 0.882 141 N CB 0.211 38.704 38.487 0.011 0.000 0.984 141 N HN 0.174 nan 8.380 nan 0.000 0.434 142 V N -0.038 119.887 119.914 0.018 0.000 2.854 142 V HA 0.118 4.238 4.120 0.001 0.000 0.236 142 V C 2.073 178.176 176.094 0.015 0.000 1.157 142 V CA 0.414 62.719 62.300 0.008 0.000 1.187 142 V CB -0.161 31.672 31.823 0.016 0.000 0.949 142 V HN 0.070 nan 8.190 nan 0.000 0.488 143 K N 1.024 121.441 120.400 0.028 0.000 2.057 143 K HA -0.069 4.252 4.320 0.001 0.000 0.206 143 K C 2.175 178.790 176.600 0.025 0.000 1.050 143 K CA 1.491 57.793 56.287 0.025 0.000 0.935 143 K CB -0.296 32.222 32.500 0.031 0.000 0.715 143 K HN 0.369 nan 8.250 nan 0.000 0.439 144 A N 1.744 124.585 122.820 0.035 0.000 1.865 144 A HA -0.087 4.233 4.320 0.001 0.000 0.217 144 A C -0.601 176.999 177.584 0.027 0.000 1.191 144 A CA 1.331 53.392 52.037 0.039 0.000 0.623 144 A CB -1.580 17.456 19.000 0.060 0.000 0.826 144 A HN 0.322 nan 8.150 nan 0.000 0.444 145 P HA -0.164 nan 4.420 nan 0.000 0.216 145 P C 1.711 179.014 177.300 0.005 0.000 1.153 145 P CA 2.066 65.170 63.100 0.007 0.000 0.858 145 P CB -0.152 31.545 31.700 -0.005 0.000 0.789 146 A N -0.721 122.102 122.820 0.005 0.000 1.902 146 A HA -0.143 4.177 4.320 0.001 0.000 0.217 146 A C 2.220 179.807 177.584 0.007 0.000 1.181 146 A CA 1.429 53.468 52.037 0.003 0.000 0.623 146 A CB -1.556 17.446 19.000 0.003 0.000 0.818 146 A HN 0.123 nan 8.150 nan 0.000 0.443 147 L N -1.863 119.367 121.223 0.012 0.000 2.179 147 L HA -0.089 4.251 4.340 0.001 0.000 0.208 147 L C 2.677 179.556 176.870 0.014 0.000 1.096 147 L CA 1.251 56.098 54.840 0.013 0.000 0.779 147 L CB -0.403 41.666 42.059 0.016 0.000 0.922 147 L HN 0.438 nan 8.230 nan 0.000 0.443 148 M N -0.016 119.595 119.600 0.017 0.000 2.117 148 M HA -0.156 4.325 4.480 0.001 0.000 0.262 148 M C 2.177 178.484 176.300 0.012 0.000 1.065 148 M CA 2.013 57.323 55.300 0.017 0.000 1.114 148 M CB -0.502 32.110 32.600 0.020 0.000 1.361 148 M HN 0.056 nan 8.290 nan 0.000 0.408 149 T N 0.155 114.714 114.554 0.007 0.000 2.708 149 T HA -0.199 4.151 4.350 0.001 0.000 0.266 149 T C 1.754 176.457 174.700 0.004 0.000 1.037 149 T CA 1.813 63.914 62.100 0.003 0.000 1.146 149 T CB -0.372 68.495 68.868 -0.002 0.000 0.865 149 T HN 0.476 nan 8.240 nan 0.000 0.435 150 K N 1.318 121.721 120.400 0.004 0.000 2.089 150 K HA -0.166 4.154 4.320 0.001 0.000 0.210 150 K C 2.419 179.023 176.600 0.006 0.000 1.048 150 K CA 1.526 57.815 56.287 0.005 0.000 0.926 150 K CB -0.394 32.109 32.500 0.005 0.000 0.714 150 K HN 0.298 nan 8.250 nan 0.000 0.448 151 A N 0.607 123.433 122.820 0.009 0.000 1.972 151 A HA -0.107 4.214 4.320 0.001 0.000 0.219 151 A C 2.157 179.748 177.584 0.011 0.000 1.169 151 A CA 1.783 53.827 52.037 0.011 0.000 0.635 151 A CB -0.560 18.449 19.000 0.015 0.000 0.810 151 A HN 0.341 nan 8.150 nan 0.000 0.446 152 V N -3.617 116.303 119.914 0.010 0.000 3.235 152 V HA 0.017 4.138 4.120 0.001 0.000 0.259 152 V C 2.020 178.117 176.094 0.007 0.000 1.133 152 V CA 1.138 63.444 62.300 0.010 0.000 1.128 152 V CB -0.615 31.213 31.823 0.009 0.000 0.757 152 V HN 0.132 nan 8.190 nan 0.000 0.469 153 V N 1.162 121.079 119.914 0.004 0.000 2.287 153 V HA -0.107 4.013 4.120 0.001 0.000 0.248 153 V C 0.476 176.572 176.094 0.003 0.000 1.053 153 V CA 2.966 65.267 62.300 0.002 0.000 1.027 153 V CB -1.597 30.226 31.823 0.000 0.000 0.646 153 V HN 0.505 nan 8.190 nan 0.000 0.447 154 P HA -0.110 nan 4.420 nan 0.000 0.217 154 P C 1.628 178.931 177.300 0.006 0.000 1.150 154 P CA 1.113 64.216 63.100 0.005 0.000 0.832 154 P CB 0.000 31.704 31.700 0.006 0.000 0.787 155 E N -0.941 119.264 120.200 0.009 0.000 2.072 155 E HA -0.099 4.251 4.350 0.001 0.000 0.191 155 E C 2.016 178.621 176.600 0.009 0.000 0.985 155 E CA 1.205 57.612 56.400 0.011 0.000 0.801 155 E CB -0.686 29.023 29.700 0.016 0.000 0.750 155 E HN 0.343 nan 8.360 nan 0.000 0.452 156 M N 0.416 120.019 119.600 0.006 0.000 2.175 156 M HA -0.134 4.346 4.480 0.001 0.000 0.264 156 M C 2.115 178.415 176.300 0.001 0.000 1.063 156 M CA 1.186 56.487 55.300 0.002 0.000 1.119 156 M CB -0.222 32.376 32.600 -0.002 0.000 1.377 156 M HN 0.046 nan 8.290 nan 0.000 0.415 157 E N 0.619 120.820 120.200 0.001 0.000 2.097 157 E HA -0.242 4.109 4.350 0.001 0.000 0.196 157 E C 1.849 178.451 176.600 0.003 0.000 1.000 157 E CA 1.411 57.812 56.400 0.001 0.000 0.804 157 E CB -0.121 29.580 29.700 0.002 0.000 0.740 157 E HN 0.498 nan 8.360 nan 0.000 0.454 158 K N 0.058 120.461 120.400 0.005 0.000 2.280 158 K HA -0.062 4.258 4.320 0.001 0.000 0.202 158 K C 1.706 178.310 176.600 0.006 0.000 1.047 158 K CA 0.632 56.923 56.287 0.006 0.000 0.942 158 K CB 0.145 32.650 32.500 0.009 0.000 0.739 158 K HN -0.049 nan 8.250 nan 0.000 0.457 159 R N -0.495 120.008 120.500 0.005 0.000 2.334 159 R HA 0.094 4.434 4.340 0.001 0.000 0.216 159 R C 0.898 177.198 176.300 0.000 0.000 0.905 159 R CA 0.681 56.783 56.100 0.004 0.000 1.064 159 R CB 0.732 31.035 30.300 0.004 0.000 1.046 159 R HN 0.387 nan 8.270 nan 0.000 0.508 160 G N 0.443 109.243 108.800 -0.000 0.000 2.141 160 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 160 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 160 G C 0.397 175.294 174.900 -0.005 0.000 0.982 160 G CA 0.289 45.388 45.100 -0.002 0.000 0.662 160 G HN 0.789 nan 8.290 nan 0.000 0.527 161 G N -2.408 106.389 108.800 -0.006 0.000 2.347 161 G HA2 0.649 4.609 3.960 0.001 0.000 0.341 161 G HA3 0.649 4.609 3.960 0.001 0.000 0.341 161 G C 0.275 175.168 174.900 -0.013 0.000 1.287 161 G CA 0.918 46.012 45.100 -0.009 0.000 0.984 161 G HN 2.384 nan 8.290 nan 0.000 0.526 162 G N -1.774 107.015 108.800 -0.018 0.000 2.490 162 G HA2 0.816 4.776 3.960 0.001 0.000 0.308 162 G HA3 0.816 4.776 3.960 0.001 0.000 0.308 162 G C -1.076 173.806 174.900 -0.030 0.000 1.286 162 G CA 0.914 46.000 45.100 -0.023 0.000 0.825 162 G HN 2.005 nan 8.290 nan 0.000 0.479 163 S N -1.185 114.495 115.700 -0.033 0.000 2.619 163 S HA 0.637 5.107 4.470 0.001 0.000 0.280 163 S C -1.149 173.432 174.600 -0.032 0.000 1.150 163 S CA -0.474 57.702 58.200 -0.040 0.000 0.978 163 S CB 1.513 64.679 63.200 -0.057 0.000 1.041 163 S HN 0.994 nan 8.310 nan 0.000 0.485 164 V N 5.033 124.930 119.914 -0.028 0.000 2.459 164 V HA 0.624 4.744 4.120 0.001 0.000 0.295 164 V C -0.518 175.563 176.094 -0.023 0.000 1.029 164 V CA -0.609 61.678 62.300 -0.022 0.000 0.874 164 V CB 1.745 33.557 31.823 -0.018 0.000 0.985 164 V HN 0.724 nan 8.190 nan 0.000 0.438 165 V N 6.247 126.149 119.914 -0.020 0.000 2.448 165 V HA 0.512 4.632 4.120 0.001 0.000 0.295 165 V C -0.233 175.851 176.094 -0.018 0.000 1.025 165 V CA -0.435 61.855 62.300 -0.017 0.000 0.859 165 V CB 1.834 33.649 31.823 -0.014 0.000 0.988 165 V HN 0.681 nan 8.190 nan 0.000 0.431 166 I N 4.732 125.291 120.570 -0.020 0.000 2.336 166 I HA 0.342 4.513 4.170 0.001 0.000 0.292 166 I C -0.234 175.862 176.117 -0.034 0.000 0.991 166 I CA -0.724 60.560 61.300 -0.027 0.000 1.227 166 I CB 1.930 39.912 38.000 -0.030 0.000 1.366 166 I HN 0.303 nan 8.210 nan 0.000 0.466 167 V N 6.296 126.183 119.914 -0.044 0.000 2.372 167 V HA 0.125 4.245 4.120 0.001 0.000 0.261 167 V C 0.557 176.604 176.094 -0.079 0.000 1.055 167 V CA 0.148 62.414 62.300 -0.056 0.000 0.930 167 V CB 0.597 32.381 31.823 -0.066 0.000 1.031 167 V HN 0.896 nan 8.190 nan 0.000 0.479 168 S N 3.728 119.380 115.700 -0.080 0.000 2.713 168 S HA 0.650 5.121 4.470 0.001 0.000 0.213 168 S C 0.383 174.916 174.600 -0.111 0.000 1.176 168 S CA 0.395 58.520 58.200 -0.125 0.000 1.256 168 S CB 1.212 64.325 63.200 -0.145 0.000 0.951 168 S HN 0.878 nan 8.310 nan 0.000 0.506 169 S N -1.330 114.305 115.700 -0.107 0.000 2.578 169 S HA 0.326 4.797 4.470 0.001 0.000 0.272 169 S C 0.205 174.811 174.600 0.009 0.000 1.145 169 S CA -0.303 57.879 58.200 -0.030 0.000 0.835 169 S CB 0.610 63.807 63.200 -0.006 0.000 1.104 169 S HN 0.599 nan 8.310 nan 0.000 0.458 170 I N 3.740 124.369 120.570 0.098 0.000 2.300 170 I HA -0.052 4.119 4.170 0.001 0.000 0.252 170 I C 2.353 178.553 176.117 0.139 0.000 1.119 170 I CA 2.566 63.976 61.300 0.183 0.000 1.384 170 I CB -0.805 37.282 38.000 0.144 0.000 1.062 170 I HN 0.822 nan 8.210 nan 0.000 0.426 171 A N 0.331 123.199 122.820 0.080 0.000 2.084 171 A HA -0.138 4.182 4.320 0.001 0.000 0.221 171 A C 2.490 180.048 177.584 -0.043 0.000 1.161 171 A CA 1.709 53.783 52.037 0.062 0.000 0.653 171 A CB -1.178 17.898 19.000 0.127 0.000 0.802 171 A HN 0.574 nan 8.150 nan 0.000 0.457 172 A N -1.288 121.421 122.820 -0.185 0.000 1.972 172 A HA 0.046 4.366 4.320 0.001 0.000 0.219 172 A C 1.800 179.153 177.584 -0.386 0.000 1.169 172 A CA 1.608 53.418 52.037 -0.380 0.000 0.635 172 A CB -0.541 18.081 19.000 -0.630 0.000 0.810 172 A HN 0.509 nan 8.150 nan 0.000 0.446 173 F N -0.600 119.355 119.950 0.007 0.000 2.437 173 F HA 0.193 4.721 4.527 0.001 0.000 0.288 173 F C 0.796 176.612 175.800 0.027 0.000 1.085 173 F CA 0.618 58.626 58.000 0.014 0.000 1.430 173 F CB 0.167 39.174 39.000 0.011 0.000 1.120 173 F HN -0.067 nan 8.300 nan 0.000 0.556 174 S N 2.225 118.051 115.700 0.210 0.000 2.259 174 S HA 0.316 4.787 4.470 0.001 0.000 0.181 174 S C -2.657 172.019 174.600 0.126 0.000 1.589 174 S CA -1.040 57.250 58.200 0.150 0.000 1.234 174 S CB 0.663 63.949 63.200 0.143 0.000 1.119 174 S HN -0.125 nan 8.310 nan 0.000 0.458 175 P HA 0.347 nan 4.420 nan 0.000 0.279 175 P C -0.560 176.829 177.300 0.149 0.000 1.239 175 P CA -0.316 62.860 63.100 0.127 0.000 0.789 175 P CB 0.957 32.721 31.700 0.106 0.000 0.933 176 S N 3.532 119.354 115.700 0.204 0.000 2.578 176 S HA 0.496 4.966 4.470 0.001 0.000 0.283 176 S C -2.152 172.576 174.600 0.213 0.000 1.195 176 S CA -1.068 57.273 58.200 0.234 0.000 1.050 176 S CB 0.230 63.627 63.200 0.328 0.000 1.012 176 S HN 0.437 nan 8.310 nan 0.000 0.511 177 P HA 0.315 nan 4.420 nan 0.000 0.272 177 P C 0.876 178.036 177.300 -0.232 0.000 1.230 177 P CA 0.251 63.349 63.100 -0.003 0.000 0.788 177 P CB 0.171 31.884 31.700 0.021 0.000 0.949 178 G N -0.193 108.260 108.800 -0.578 0.000 2.175 178 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 178 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 178 G C 0.081 174.258 174.900 -1.205 0.000 0.982 178 G CA -0.217 44.045 45.100 -1.396 0.000 0.641 178 G HN 0.420 nan 8.290 nan 0.000 0.527 179 F N 1.190 120.998 119.950 -0.236 0.000 2.790 179 F HA 0.444 4.971 4.527 0.000 0.000 0.371 179 F C 1.647 177.398 175.800 -0.082 0.000 1.293 179 F CA 0.204 58.123 58.000 -0.134 0.000 1.205 179 F CB 0.540 39.519 39.000 -0.035 0.000 1.047 179 F HN 0.043 nan 8.300 nan 0.000 0.510 180 S N 1.445 117.126 115.700 -0.031 0.000 2.359 180 S HA -0.132 4.338 4.470 0.001 0.000 0.224 180 S C -0.488 174.046 174.600 -0.111 0.000 1.035 180 S CA 1.732 59.929 58.200 -0.005 0.000 1.018 180 S CB -0.751 62.471 63.200 0.038 0.000 0.876 180 S HN 0.251 nan 8.310 nan 0.000 0.448 181 P HA -0.132 nan 4.420 nan 0.000 0.215 181 P C 1.252 178.448 177.300 -0.173 0.000 1.157 181 P CA 1.054 63.696 63.100 -0.763 0.000 0.868 181 P CB -0.105 30.972 31.700 -1.038 0.000 0.788 182 Y N 0.816 121.021 120.300 -0.157 0.000 2.145 182 Y HA -0.225 4.325 4.550 0.001 0.000 0.286 182 Y C 2.002 177.891 175.900 -0.019 0.000 1.145 182 Y CA 1.666 59.734 58.100 -0.054 0.000 1.148 182 Y CB -0.963 37.482 38.460 -0.025 0.000 0.981 182 Y HN -0.142 nan 8.280 nan 0.000 0.507 183 N N 0.167 118.909 118.700 0.070 0.000 2.043 183 N HA -0.205 4.535 4.740 0.001 0.000 0.193 183 N C 2.016 177.489 175.510 -0.062 0.000 1.037 183 N CA 1.984 55.033 53.050 -0.002 0.000 0.851 183 N CB -0.918 37.630 38.487 0.101 0.000 1.027 183 N HN 0.322 nan 8.380 nan 0.000 0.422 184 V N 1.541 121.470 119.914 0.025 0.000 2.324 184 V HA -0.245 3.875 4.120 0.001 0.000 0.250 184 V C 2.572 178.664 176.094 -0.002 0.000 1.060 184 V CA 2.122 64.462 62.300 0.067 0.000 1.042 184 V CB -0.904 31.071 31.823 0.253 0.000 0.650 184 V HN 0.499 nan 8.190 nan 0.000 0.450 185 S N -0.535 115.136 115.700 -0.048 0.000 2.383 185 S HA -0.164 4.307 4.470 0.001 0.000 0.227 185 S C 1.960 176.451 174.600 -0.181 0.000 1.026 185 S CA 0.856 59.005 58.200 -0.085 0.000 0.981 185 S CB -0.258 62.895 63.200 -0.078 0.000 0.818 185 S HN 0.480 nan 8.310 nan 0.000 0.472 186 K N 1.127 121.345 120.400 -0.304 0.000 2.167 186 K HA 0.087 4.408 4.320 0.001 0.000 0.203 186 K C 2.259 178.701 176.600 -0.262 0.000 1.052 186 K CA 1.407 57.495 56.287 -0.331 0.000 0.956 186 K CB -1.193 31.024 32.500 -0.472 0.000 0.735 186 K HN 0.499 nan 8.250 nan 0.000 0.451 187 T N 1.565 115.985 114.554 -0.224 0.000 2.777 187 T HA -0.091 4.260 4.350 0.001 0.000 0.266 187 T C 1.995 176.607 174.700 -0.148 0.000 1.040 187 T CA 1.347 63.320 62.100 -0.212 0.000 1.141 187 T CB -0.192 68.592 68.868 -0.140 0.000 0.868 187 T HN 0.281 nan 8.240 nan 0.000 0.444 188 A N 1.433 124.192 122.820 -0.102 0.000 1.940 188 A HA -0.013 4.307 4.320 0.001 0.000 0.219 188 A C 2.253 179.791 177.584 -0.077 0.000 1.176 188 A CA 1.183 53.180 52.037 -0.067 0.000 0.631 188 A CB -0.883 18.097 19.000 -0.033 0.000 0.814 188 A HN 0.499 nan 8.150 nan 0.000 0.446 189 L N -0.529 120.631 121.223 -0.105 0.000 2.275 189 L HA -0.145 4.196 4.340 0.001 0.000 0.215 189 L C 2.359 179.176 176.870 -0.089 0.000 1.119 189 L CA 0.550 55.334 54.840 -0.093 0.000 0.790 189 L CB -0.500 41.493 42.059 -0.109 0.000 0.919 189 L HN 0.414 nan 8.230 nan 0.000 0.443 190 L N -0.550 120.601 121.223 -0.119 0.000 2.017 190 L HA -0.128 4.212 4.340 0.001 0.000 0.208 190 L C 2.702 179.542 176.870 -0.050 0.000 1.073 190 L CA 1.496 56.279 54.840 -0.095 0.000 0.745 190 L CB -1.298 40.669 42.059 -0.152 0.000 0.894 190 L HN 0.301 nan 8.230 nan 0.000 0.432 191 G N 0.235 109.004 108.800 -0.051 0.000 2.418 191 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 191 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 191 G C 1.608 176.492 174.900 -0.026 0.000 1.158 191 G CA 0.639 45.721 45.100 -0.031 0.000 0.771 191 G HN 0.194 nan 8.290 nan 0.000 0.545 192 L N 0.968 122.173 121.223 -0.031 0.000 2.046 192 L HA 0.004 4.345 4.340 0.001 0.000 0.208 192 L C 2.970 179.827 176.870 -0.023 0.000 1.077 192 L CA 2.419 57.244 54.840 -0.025 0.000 0.747 192 L CB -0.867 41.176 42.059 -0.027 0.000 0.896 192 L HN 0.184 nan 8.230 nan 0.000 0.432 193 T N -0.370 114.168 114.554 -0.026 0.000 2.684 193 T HA -0.177 4.174 4.350 0.001 0.000 0.267 193 T C 1.925 176.615 174.700 -0.016 0.000 1.036 193 T CA 1.464 63.552 62.100 -0.020 0.000 1.148 193 T CB -0.154 68.703 68.868 -0.017 0.000 0.863 193 T HN 0.243 nan 8.240 nan 0.000 0.436 194 K N 0.510 120.901 120.400 -0.014 0.000 2.057 194 K HA -0.005 4.315 4.320 0.001 0.000 0.206 194 K C 2.662 179.253 176.600 -0.014 0.000 1.050 194 K CA 1.154 57.434 56.287 -0.012 0.000 0.935 194 K CB -0.842 31.654 32.500 -0.007 0.000 0.715 194 K HN 0.261 nan 8.250 nan 0.000 0.439 195 T N 1.665 116.211 114.554 -0.014 0.000 2.857 195 T HA 0.014 4.364 4.350 0.001 0.000 0.266 195 T C 1.997 176.689 174.700 -0.013 0.000 1.048 195 T CA 0.628 62.720 62.100 -0.013 0.000 1.139 195 T CB -0.017 68.844 68.868 -0.011 0.000 0.874 195 T HN 0.053 nan 8.240 nan 0.000 0.455 196 L N 0.635 121.849 121.223 -0.014 0.000 2.056 196 L HA 0.013 4.353 4.340 0.001 0.000 0.207 196 L C 3.097 179.957 176.870 -0.017 0.000 1.078 196 L CA 1.257 56.089 54.840 -0.014 0.000 0.749 196 L CB -0.719 41.331 42.059 -0.014 0.000 0.901 196 L HN 0.253 nan 8.230 nan 0.000 0.433 197 A N 0.489 123.296 122.820 -0.020 0.000 1.908 197 A HA -0.212 4.108 4.320 0.001 0.000 0.218 197 A C 2.210 179.778 177.584 -0.026 0.000 1.181 197 A CA 1.729 53.750 52.037 -0.026 0.000 0.627 197 A CB -0.673 18.308 19.000 -0.030 0.000 0.818 197 A HN 0.363 nan 8.150 nan 0.000 0.445 198 I N -0.799 119.757 120.570 -0.022 0.000 2.163 198 I HA -0.219 3.951 4.170 0.001 0.000 0.240 198 I C 2.571 178.679 176.117 -0.015 0.000 1.081 198 I CA 1.471 62.759 61.300 -0.020 0.000 1.353 198 I CB -0.461 37.529 38.000 -0.016 0.000 1.054 198 I HN 0.397 nan 8.210 nan 0.000 0.407 199 E N 0.669 120.861 120.200 -0.013 0.000 2.110 199 E HA -0.177 4.173 4.350 0.001 0.000 0.193 199 E C 2.156 178.750 176.600 -0.010 0.000 0.988 199 E CA 1.187 57.581 56.400 -0.010 0.000 0.804 199 E CB -0.024 29.670 29.700 -0.009 0.000 0.745 199 E HN 0.507 nan 8.360 nan 0.000 0.458 200 L N -0.074 121.141 121.223 -0.012 0.000 2.567 200 L HA 0.131 4.471 4.340 0.001 0.000 0.225 200 L C 2.350 179.213 176.870 -0.013 0.000 1.119 200 L CA -0.000 54.833 54.840 -0.012 0.000 0.871 200 L CB -0.149 41.902 42.059 -0.012 0.000 1.036 200 L HN 0.055 nan 8.230 nan 0.000 0.459 201 A N 1.500 124.311 122.820 -0.016 0.000 1.917 201 A HA -0.138 4.183 4.320 0.001 0.000 0.219 201 A C -0.091 177.488 177.584 -0.009 0.000 1.182 201 A CA 1.652 53.679 52.037 -0.016 0.000 0.633 201 A CB -1.672 17.316 19.000 -0.021 0.000 0.819 201 A HN 0.282 nan 8.150 nan 0.000 0.448 202 P HA -0.096 nan 4.420 nan 0.000 0.225 202 P C 0.899 178.198 177.300 -0.002 0.000 1.148 202 P CA 0.922 64.020 63.100 -0.002 0.000 0.779 202 P CB -0.053 31.645 31.700 -0.002 0.000 0.780 203 R N -1.396 119.101 120.500 -0.004 0.000 2.334 203 R HA 0.141 4.482 4.340 0.001 0.000 0.220 203 R C 0.258 176.555 176.300 -0.005 0.000 0.917 203 R CA -0.071 56.027 56.100 -0.004 0.000 1.073 203 R CB -0.716 29.581 30.300 -0.004 0.000 1.056 203 R HN 0.005 nan 8.270 nan 0.000 0.506 204 N N 0.907 119.604 118.700 -0.005 0.000 2.754 204 N HA -0.184 4.557 4.740 0.001 0.000 0.248 204 N C -1.231 174.272 175.510 -0.012 0.000 1.093 204 N CA 0.583 53.629 53.050 -0.006 0.000 0.699 204 N CB -0.980 37.504 38.487 -0.004 0.000 1.016 204 N HN 0.275 nan 8.380 nan 0.000 0.552 205 I N 1.065 121.627 120.570 -0.014 0.000 2.355 205 I HA 0.280 4.451 4.170 0.001 0.000 0.288 205 I C 0.661 176.764 176.117 -0.025 0.000 0.999 205 I CA -0.631 60.658 61.300 -0.019 0.000 1.163 205 I CB 1.198 39.190 38.000 -0.015 0.000 1.316 205 I HN -0.010 nan 8.210 nan 0.000 0.454 206 R N 4.925 125.406 120.500 -0.032 0.000 2.410 206 R HA 0.666 5.007 4.340 0.001 0.000 0.288 206 R C -1.045 175.234 176.300 -0.035 0.000 1.051 206 R CA -0.669 55.408 56.100 -0.039 0.000 1.021 206 R CB 1.732 32.002 30.300 -0.050 0.000 1.032 206 R HN 0.329 nan 8.270 nan 0.000 0.481 207 V N 3.489 123.384 119.914 -0.033 0.000 2.482 207 V HA 0.333 4.453 4.120 0.001 0.000 0.295 207 V C -0.520 175.559 176.094 -0.024 0.000 1.026 207 V CA -0.930 61.355 62.300 -0.026 0.000 0.856 207 V CB 1.461 33.271 31.823 -0.022 0.000 1.001 207 V HN 0.784 nan 8.190 nan 0.000 0.424 208 N N 1.775 120.464 118.700 -0.019 0.000 2.577 208 N HA 0.661 5.401 4.740 0.001 0.000 0.285 208 N C -1.377 174.132 175.510 -0.002 0.000 1.309 208 N CA -0.370 52.676 53.050 -0.007 0.000 0.798 208 N CB 2.436 40.922 38.487 -0.002 0.000 1.463 208 N HN 0.678 nan 8.380 nan 0.000 0.518 209 C N 1.228 120.535 119.300 0.011 0.000 2.482 209 C HA 0.584 5.044 4.460 0.001 0.000 0.317 209 C C -0.929 174.075 174.990 0.024 0.000 1.197 209 C CA -0.736 58.287 59.018 0.009 0.000 1.432 209 C CB 0.061 27.805 27.740 0.006 0.000 2.062 209 C HN 0.648 nan 8.230 nan 0.000 0.471 210 L N 6.004 127.235 121.223 0.012 0.000 2.275 210 L HA 0.742 5.082 4.340 0.001 0.000 0.288 210 L C 0.177 177.057 176.870 0.017 0.000 1.046 210 L CA 0.200 55.051 54.840 0.018 0.000 0.805 210 L CB 1.257 43.319 42.059 0.004 0.000 1.193 210 L HN 0.862 nan 8.230 nan 0.000 0.426 211 A N 7.065 129.915 122.820 0.050 0.000 2.644 211 A HA 0.721 5.041 4.320 0.001 0.000 0.343 211 A C -2.625 174.995 177.584 0.061 0.000 1.324 211 A CA -1.385 50.692 52.037 0.066 0.000 0.846 211 A CB -0.268 18.837 19.000 0.174 0.000 1.128 211 A HN 0.596 nan 8.150 nan 0.000 0.484 212 P HA 0.337 nan 4.420 nan 0.000 0.274 212 P C 0.899 178.222 177.300 0.038 0.000 1.231 212 P CA 0.149 63.261 63.100 0.020 0.000 0.790 212 P CB 1.224 32.920 31.700 -0.007 0.000 0.951 213 G N 1.410 110.228 108.800 0.031 0.000 2.546 213 G HA2 0.276 4.236 3.960 0.001 0.000 0.239 213 G HA3 0.276 4.236 3.960 0.001 0.000 0.239 213 G C -0.750 174.166 174.900 0.026 0.000 1.476 213 G CA -0.362 44.760 45.100 0.037 0.000 1.064 213 G HN 0.486 nan 8.290 nan 0.000 0.561 214 L N 0.961 122.198 121.223 0.023 0.000 2.407 214 L HA 0.334 4.674 4.340 0.001 0.000 0.282 214 L C -0.473 176.373 176.870 -0.039 0.000 1.110 214 L CA -0.439 54.412 54.840 0.018 0.000 0.863 214 L CB -0.153 41.928 42.059 0.037 0.000 1.207 214 L HN 0.086 nan 8.230 nan 0.000 0.454 215 I N 4.891 125.430 120.570 -0.051 0.000 2.460 215 I HA 0.269 4.440 4.170 0.001 0.000 0.298 215 I C 0.482 176.456 176.117 -0.239 0.000 0.989 215 I CA -0.681 60.547 61.300 -0.120 0.000 1.173 215 I CB 1.365 39.325 38.000 -0.068 0.000 1.338 215 I HN 0.492 nan 8.210 nan 0.000 0.456 216 K N 4.890 125.015 120.400 -0.458 0.000 2.167 216 K HA 0.236 4.557 4.320 0.001 0.000 0.275 216 K C 0.145 176.521 176.600 -0.374 0.000 1.103 216 K CA -0.024 55.682 56.287 -0.969 0.000 0.963 216 K CB 0.088 31.870 32.500 -1.196 0.000 1.243 216 K HN 0.825 nan 8.250 nan 0.000 0.407 217 T N -2.717 111.892 114.554 0.092 0.000 2.838 217 T HA 0.199 4.550 4.350 0.001 0.000 0.292 217 T C 1.156 176.177 174.700 0.536 0.000 1.113 217 T CA -0.824 61.453 62.100 0.296 0.000 1.008 217 T CB 1.509 70.487 68.868 0.182 0.000 1.259 217 T HN 0.130 nan 8.240 nan 0.000 0.520 218 S N -0.282 115.623 115.700 0.342 0.000 2.399 218 S HA -0.011 4.460 4.470 0.001 0.000 0.231 218 S C 1.390 176.097 174.600 0.179 0.000 1.022 218 S CA 0.933 59.264 58.200 0.219 0.000 0.983 218 S CB -0.810 62.469 63.200 0.131 0.000 0.803 218 S HN 0.594 nan 8.310 nan 0.000 0.480 219 F N 3.014 123.004 119.950 0.068 0.000 2.154 219 F HA -0.202 4.326 4.527 0.001 0.000 0.301 219 F C 2.283 178.065 175.800 -0.030 0.000 1.087 219 F CA 1.568 59.561 58.000 -0.012 0.000 1.274 219 F CB -0.160 38.827 39.000 -0.020 0.000 1.009 219 F HN 0.275 nan 8.300 nan 0.000 0.485 220 S N 0.394 116.277 115.700 0.305 0.000 2.557 220 S HA 0.074 4.545 4.470 0.001 0.000 0.223 220 S C 1.701 176.398 174.600 0.161 0.000 0.969 220 S CA -0.137 58.209 58.200 0.243 0.000 0.927 220 S CB -0.537 62.888 63.200 0.375 0.000 0.806 220 S HN 0.583 nan 8.310 nan 0.000 0.489 221 R N 2.144 122.615 120.500 -0.049 0.000 2.154 221 R HA -0.215 4.125 4.340 0.001 0.000 0.248 221 R C 2.184 178.196 176.300 -0.479 0.000 1.155 221 R CA 1.916 57.649 56.100 -0.612 0.000 0.979 221 R CB -1.205 28.815 30.300 -0.467 0.000 0.869 221 R HN 0.678 nan 8.270 nan 0.000 0.452 222 M N 0.236 119.715 119.600 -0.202 0.000 2.358 222 M HA 0.013 4.494 4.480 0.001 0.000 0.264 222 M C 1.452 177.720 176.300 -0.054 0.000 1.064 222 M CA 1.620 56.855 55.300 -0.107 0.000 1.093 222 M CB -0.136 32.465 32.600 0.002 0.000 1.401 222 M HN 0.110 nan 8.290 nan 0.000 0.440 223 L N -0.425 120.798 121.223 -0.000 0.000 2.567 223 L HA 0.172 4.512 4.340 0.001 0.000 0.225 223 L C 1.746 178.737 176.870 0.203 0.000 1.119 223 L CA -0.056 54.852 54.840 0.112 0.000 0.871 223 L CB -0.335 41.818 42.059 0.158 0.000 1.036 223 L HN 0.764 nan 8.230 nan 0.000 0.459 224 W N -3.486 117.822 121.300 0.013 0.000 1.952 224 W HA 0.187 4.848 4.660 0.001 0.000 0.236 224 W C 1.339 177.864 176.519 0.010 0.000 0.880 224 W CA -0.229 57.124 57.345 0.013 0.000 1.095 224 W CB -0.294 29.175 29.460 0.014 0.000 0.933 224 W HN 0.045 nan 8.180 nan 0.000 0.553 225 M N 2.828 122.092 119.600 -0.560 0.000 2.086 225 M HA -0.009 4.472 4.480 0.001 0.000 0.261 225 M C 0.205 176.405 176.300 -0.165 0.000 1.067 225 M CA 1.755 56.720 55.300 -0.557 0.000 1.116 225 M CB -0.892 31.363 32.600 -0.575 0.000 1.348 225 M HN -0.130 nan 8.290 nan 0.000 0.407 226 D N 0.167 120.502 120.400 -0.108 0.000 2.383 226 D HA 0.019 4.659 4.640 0.001 0.000 0.252 226 D C 1.004 177.321 176.300 0.029 0.000 1.166 226 D CA 0.184 54.164 54.000 -0.033 0.000 0.879 226 D CB 1.229 42.007 40.800 -0.037 0.000 1.164 226 D HN 0.105 nan 8.370 nan 0.000 0.462 227 K N 2.455 122.881 120.400 0.043 0.000 2.063 227 K HA -0.161 4.159 4.320 0.001 0.000 0.208 227 K C 1.944 178.574 176.600 0.050 0.000 1.048 227 K CA 1.989 58.314 56.287 0.064 0.000 0.928 227 K CB -0.482 32.049 32.500 0.052 0.000 0.713 227 K HN 0.547 nan 8.250 nan 0.000 0.442 228 E N -0.188 120.030 120.200 0.030 0.000 2.085 228 E HA -0.156 4.195 4.350 0.001 0.000 0.194 228 E C 2.196 178.815 176.600 0.031 0.000 0.994 228 E CA 1.818 58.233 56.400 0.024 0.000 0.801 228 E CB -0.494 29.212 29.700 0.010 0.000 0.743 228 E HN 0.611 nan 8.360 nan 0.000 0.453 229 K N 0.973 121.391 120.400 0.031 0.000 2.097 229 K HA -0.144 4.177 4.320 0.001 0.000 0.206 229 K C 2.123 178.769 176.600 0.076 0.000 1.049 229 K CA 2.001 58.313 56.287 0.042 0.000 0.933 229 K CB -0.327 32.187 32.500 0.025 0.000 0.717 229 K HN 0.368 nan 8.250 nan 0.000 0.442 230 E N 0.127 120.389 120.200 0.102 0.000 2.038 230 E HA -0.214 4.137 4.350 0.001 0.000 0.195 230 E C 1.548 178.201 176.600 0.088 0.000 1.000 230 E CA 1.323 57.803 56.400 0.133 0.000 0.803 230 E CB -0.012 29.785 29.700 0.163 0.000 0.750 230 E HN 0.266 nan 8.360 nan 0.000 0.448 231 E N 0.360 120.600 120.200 0.066 0.000 2.118 231 E HA -0.168 4.182 4.350 0.001 0.000 0.195 231 E C 2.109 178.736 176.600 0.044 0.000 0.992 231 E CA 0.972 57.401 56.400 0.048 0.000 0.804 231 E CB -0.498 29.224 29.700 0.037 0.000 0.741 231 E HN 0.150 nan 8.360 nan 0.000 0.458 232 S N 0.003 115.731 115.700 0.046 0.000 2.356 232 S HA -0.122 4.348 4.470 0.001 0.000 0.223 232 S C 1.878 176.510 174.600 0.053 0.000 1.032 232 S CA 1.032 59.258 58.200 0.043 0.000 1.005 232 S CB 0.014 63.238 63.200 0.039 0.000 0.867 232 S HN 0.095 nan 8.310 nan 0.000 0.449 233 M N 1.059 120.698 119.600 0.066 0.000 2.175 233 M HA -0.006 4.475 4.480 0.001 0.000 0.264 233 M C 2.002 178.339 176.300 0.061 0.000 1.063 233 M CA 1.394 56.738 55.300 0.075 0.000 1.119 233 M CB -1.181 31.477 32.600 0.097 0.000 1.377 233 M HN 0.303 nan 8.290 nan 0.000 0.415 234 K N -0.036 120.396 120.400 0.054 0.000 2.032 234 K HA -0.177 4.143 4.320 0.001 0.000 0.209 234 K C 2.156 178.776 176.600 0.034 0.000 1.048 234 K CA 1.947 58.258 56.287 0.039 0.000 0.927 234 K CB -0.282 32.237 32.500 0.033 0.000 0.712 234 K HN 0.273 nan 8.250 nan 0.000 0.441 235 E N 0.443 120.663 120.200 0.034 0.000 2.058 235 E HA -0.183 4.168 4.350 0.001 0.000 0.194 235 E C 1.983 178.603 176.600 0.034 0.000 0.997 235 E CA 2.049 58.467 56.400 0.030 0.000 0.801 235 E CB -0.764 28.953 29.700 0.029 0.000 0.746 235 E HN 0.447 nan 8.360 nan 0.000 0.450 236 T N 0.728 115.307 114.554 0.042 0.000 2.746 236 T HA 0.002 4.352 4.350 0.001 0.000 0.267 236 T C 1.827 176.556 174.700 0.048 0.000 1.039 236 T CA 1.515 63.644 62.100 0.048 0.000 1.142 236 T CB -0.270 68.634 68.868 0.060 0.000 0.866 236 T HN 0.282 nan 8.240 nan 0.000 0.444 237 L N -0.008 121.244 121.223 0.048 0.000 2.558 237 L HA 0.280 4.621 4.340 0.001 0.000 0.225 237 L C 0.538 177.427 176.870 0.032 0.000 1.128 237 L CA 0.053 54.920 54.840 0.045 0.000 0.868 237 L CB -0.147 41.941 42.059 0.048 0.000 1.006 237 L HN 0.181 nan 8.230 nan 0.000 0.454 238 R N 1.051 121.567 120.500 0.027 0.000 3.332 238 R HA -0.155 4.186 4.340 0.001 0.000 0.263 238 R C -0.402 175.906 176.300 0.013 0.000 1.053 238 R CA 0.595 56.706 56.100 0.019 0.000 0.705 238 R CB -2.148 28.161 30.300 0.016 0.000 1.166 238 R HN 0.495 nan 8.270 nan 0.000 0.427 239 I N -4.114 116.464 120.570 0.013 0.000 2.846 239 I HA 0.430 4.601 4.170 0.001 0.000 0.307 239 I C 0.972 177.092 176.117 0.005 0.000 1.053 239 I CA -1.306 59.998 61.300 0.006 0.000 1.050 239 I CB 2.087 40.091 38.000 0.006 0.000 1.239 239 I HN -0.056 nan 8.210 nan 0.000 0.439 240 R N 1.617 122.116 120.500 -0.002 0.000 2.189 240 R HA 0.207 4.547 4.340 0.001 0.000 0.203 240 R C 0.125 176.421 176.300 -0.006 0.000 1.012 240 R CA 0.429 56.528 56.100 -0.003 0.000 1.015 240 R CB 0.220 30.517 30.300 -0.007 0.000 0.938 240 R HN 0.700 nan 8.270 nan 0.000 0.472 241 R N -0.512 119.980 120.500 -0.013 0.000 2.764 241 R HA 0.333 4.673 4.340 0.001 0.000 0.270 241 R C -1.360 174.919 176.300 -0.035 0.000 1.014 241 R CA -0.979 55.106 56.100 -0.024 0.000 0.904 241 R CB 0.735 31.015 30.300 -0.032 0.000 1.236 241 R HN -0.240 nan 8.270 nan 0.000 0.466 242 L N 1.163 122.351 121.223 -0.058 0.000 2.436 242 L HA 0.388 4.729 4.340 0.001 0.000 0.265 242 L C 1.108 177.913 176.870 -0.108 0.000 1.168 242 L CA 0.764 55.548 54.840 -0.093 0.000 0.815 242 L CB 0.976 42.936 42.059 -0.165 0.000 1.109 242 L HN 0.897 nan 8.230 nan 0.000 0.462 243 G N 0.998 109.734 108.800 -0.106 0.000 2.569 243 G HA2 0.385 4.345 3.960 0.001 0.000 0.249 243 G HA3 0.385 4.345 3.960 0.001 0.000 0.249 243 G C -0.343 174.472 174.900 -0.141 0.000 1.216 243 G CA -0.418 44.622 45.100 -0.099 0.000 0.845 243 G HN 0.506 nan 8.290 nan 0.000 0.568 244 E N 0.855 120.991 120.200 -0.107 0.000 2.249 244 E HA 0.250 4.600 4.350 0.001 0.000 0.263 244 E C -1.637 174.922 176.600 -0.067 0.000 0.950 244 E CA -1.931 54.406 56.400 -0.105 0.000 0.827 244 E CB 1.937 31.589 29.700 -0.080 0.000 1.220 244 E HN 0.069 nan 8.360 nan 0.000 0.411 245 P HA -0.158 nan 4.420 nan 0.000 0.215 245 P C 1.062 178.352 177.300 -0.018 0.000 1.153 245 P CA 1.310 64.399 63.100 -0.018 0.000 0.853 245 P CB 0.372 32.085 31.700 0.022 0.000 0.788 246 E N -0.585 119.604 120.200 -0.018 0.000 2.333 246 E HA -0.183 4.167 4.350 0.001 0.000 0.198 246 E C 1.110 177.693 176.600 -0.028 0.000 1.007 246 E CA 0.597 56.983 56.400 -0.024 0.000 0.845 246 E CB -0.343 29.344 29.700 -0.022 0.000 0.766 246 E HN 0.174 nan 8.360 nan 0.000 0.507 247 D N -0.378 120.003 120.400 -0.032 0.000 2.218 247 D HA -0.122 4.518 4.640 0.001 0.000 0.204 247 D C 1.413 177.698 176.300 -0.026 0.000 0.976 247 D CA 0.737 54.718 54.000 -0.032 0.000 0.853 247 D CB -0.053 40.724 40.800 -0.038 0.000 0.939 247 D HN 0.326 nan 8.370 nan 0.000 0.481 248 C N 0.329 119.615 119.300 -0.024 0.000 2.673 248 C HA 0.332 4.793 4.460 0.001 0.000 0.264 248 C C 2.629 177.612 174.990 -0.013 0.000 1.304 248 C CA -0.060 58.947 59.018 -0.017 0.000 1.727 248 C CB -0.551 27.177 27.740 -0.020 0.000 1.932 248 C HN 0.301 nan 8.230 nan 0.000 0.563 249 A N 1.558 124.367 122.820 -0.019 0.000 1.872 249 A HA 0.171 4.492 4.320 0.001 0.000 0.214 249 A C 2.385 179.965 177.584 -0.005 0.000 1.187 249 A CA 1.890 53.914 52.037 -0.021 0.000 0.614 249 A CB -1.302 17.676 19.000 -0.037 0.000 0.826 249 A HN 0.473 nan 8.150 nan 0.000 0.442 250 G N 0.180 108.978 108.800 -0.004 0.000 2.491 250 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 250 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 250 G C 1.505 176.439 174.900 0.057 0.000 1.180 250 G CA 1.379 46.487 45.100 0.014 0.000 0.774 250 G HN 0.472 nan 8.290 nan 0.000 0.562 251 I N 0.682 121.278 120.570 0.043 0.000 2.226 251 I HA -0.126 4.045 4.170 0.001 0.000 0.245 251 I C 2.777 178.974 176.117 0.134 0.000 1.100 251 I CA 0.946 62.303 61.300 0.094 0.000 1.374 251 I CB -0.231 37.797 38.000 0.047 0.000 1.057 251 I HN 0.059 nan 8.210 nan 0.000 0.413 252 V N -0.369 119.584 119.914 0.066 0.000 2.295 252 V HA -0.287 3.834 4.120 0.001 0.000 0.246 252 V C 2.661 178.776 176.094 0.036 0.000 1.049 252 V CA 2.112 64.437 62.300 0.041 0.000 1.024 252 V CB -1.106 30.722 31.823 0.008 0.000 0.648 252 V HN 0.568 nan 8.190 nan 0.000 0.447 253 S N -0.651 115.073 115.700 0.040 0.000 2.368 253 S HA -0.223 4.248 4.470 0.001 0.000 0.225 253 S C 1.910 176.539 174.600 0.048 0.000 1.030 253 S CA 1.940 60.154 58.200 0.025 0.000 0.999 253 S CB -0.475 62.738 63.200 0.021 0.000 0.844 253 S HN 0.556 nan 8.310 nan 0.000 0.459 254 F N 2.301 122.235 119.950 -0.027 0.000 2.043 254 F HA -0.101 4.427 4.527 0.000 0.000 0.297 254 F C 1.862 177.652 175.800 -0.016 0.000 1.121 254 F CA 1.794 59.783 58.000 -0.020 0.000 1.199 254 F CB -0.711 38.279 39.000 -0.016 0.000 0.968 254 F HN 0.193 nan 8.300 nan 0.000 0.478 255 L N -0.587 120.573 121.223 -0.106 0.000 2.129 255 L HA -0.316 4.024 4.340 0.001 0.000 0.212 255 L C 2.480 179.236 176.870 -0.191 0.000 1.087 255 L CA 1.254 55.983 54.840 -0.184 0.000 0.757 255 L CB -0.966 41.090 42.059 -0.004 0.000 0.896 255 L HN 0.341 nan 8.230 nan 0.000 0.434 256 C N -0.821 118.400 119.300 -0.132 0.000 2.481 256 C HA 0.004 4.464 4.460 0.001 0.000 0.275 256 C C 1.881 176.791 174.990 -0.133 0.000 1.419 256 C CA 0.082 59.035 59.018 -0.108 0.000 1.773 256 C CB -0.930 26.768 27.740 -0.069 0.000 1.862 256 C HN 0.577 nan 8.230 nan 0.000 0.530 257 S N 0.737 116.323 115.700 -0.190 0.000 2.632 257 S HA 0.229 4.699 4.470 0.001 0.000 0.271 257 S C 0.765 175.243 174.600 -0.202 0.000 1.260 257 S CA -0.143 57.953 58.200 -0.175 0.000 1.010 257 S CB 0.736 63.839 63.200 -0.161 0.000 0.965 257 S HN 0.313 nan 8.310 nan 0.000 0.534 258 E N 0.766 120.888 120.200 -0.131 0.000 2.338 258 E HA -0.108 4.242 4.350 0.001 0.000 0.197 258 E C 0.992 177.524 176.600 -0.112 0.000 1.007 258 E CA 0.714 57.052 56.400 -0.104 0.000 0.849 258 E CB -0.456 29.208 29.700 -0.061 0.000 0.774 258 E HN 0.795 nan 8.360 nan 0.000 0.506 259 D N 0.244 120.562 120.400 -0.137 0.000 2.354 259 D HA -0.098 4.543 4.640 0.001 0.000 0.216 259 D C 0.808 176.967 176.300 -0.236 0.000 0.970 259 D CA 0.844 54.778 54.000 -0.110 0.000 0.905 259 D CB 0.092 40.886 40.800 -0.010 0.000 0.903 259 D HN 0.125 nan 8.370 nan 0.000 0.508 260 A N -0.609 121.945 122.820 -0.443 0.000 2.630 260 A HA 0.207 4.528 4.320 0.001 0.000 0.290 260 A C 1.805 179.295 177.584 -0.157 0.000 1.267 260 A CA 0.378 52.151 52.037 -0.439 0.000 0.950 260 A CB -0.242 18.284 19.000 -0.789 0.000 1.144 260 A HN 0.136 nan 8.150 nan 0.000 0.527 261 S N -1.288 114.369 115.700 -0.072 0.000 2.442 261 S HA -0.164 4.307 4.470 0.001 0.000 0.236 261 S C 1.200 175.862 174.600 0.103 0.000 1.007 261 S CA 1.163 59.364 58.200 0.001 0.000 0.965 261 S CB -0.535 62.673 63.200 0.014 0.000 0.773 261 S HN 0.544 nan 8.310 nan 0.000 0.504 262 Y N 1.624 121.902 120.300 -0.036 0.000 2.532 262 Y HA 0.537 5.087 4.550 0.000 0.000 0.283 262 Y C -0.108 175.790 175.900 -0.003 0.000 1.181 262 Y CA -1.698 56.395 58.100 -0.012 0.000 1.256 262 Y CB -0.041 38.420 38.460 0.003 0.000 1.112 262 Y HN 0.233 nan 8.280 nan 0.000 0.521 263 I N 0.520 121.076 120.570 -0.023 0.000 2.382 263 I HA 0.316 4.487 4.170 0.001 0.000 0.285 263 I C -0.089 175.984 176.117 -0.073 0.000 1.007 263 I CA -0.338 60.932 61.300 -0.049 0.000 1.142 263 I CB 1.585 39.597 38.000 0.021 0.000 1.289 263 I HN -0.130 nan 8.210 nan 0.000 0.453 264 T N 3.316 117.812 114.554 -0.096 0.000 2.894 264 T HA 0.567 4.917 4.350 0.001 0.000 0.309 264 T C 0.422 175.083 174.700 -0.064 0.000 1.208 264 T CA 0.333 62.389 62.100 -0.074 0.000 1.016 264 T CB 1.601 70.420 68.868 -0.081 0.000 1.192 264 T HN 0.941 nan 8.240 nan 0.000 0.491 265 G N 2.291 111.067 108.800 -0.040 0.000 2.143 265 G HA2 -0.170 3.791 3.960 0.001 0.000 0.248 265 G HA3 -0.170 3.791 3.960 0.001 0.000 0.248 265 G C -0.191 174.703 174.900 -0.009 0.000 0.991 265 G CA 0.680 45.764 45.100 -0.027 0.000 0.689 265 G HN 0.830 nan 8.290 nan 0.000 0.522 266 E N 0.564 120.763 120.200 -0.001 0.000 2.171 266 E HA 0.665 5.015 4.350 0.001 0.000 0.271 266 E C -0.027 176.597 176.600 0.039 0.000 0.916 266 E CA -0.334 56.078 56.400 0.019 0.000 0.774 266 E CB 0.985 30.696 29.700 0.018 0.000 1.128 266 E HN 0.054 nan 8.360 nan 0.000 0.403 267 T N 3.647 118.241 114.554 0.067 0.000 2.749 267 T HA 0.412 4.763 4.350 0.001 0.000 0.287 267 T C -0.747 174.006 174.700 0.088 0.000 0.970 267 T CA -0.561 61.597 62.100 0.097 0.000 0.980 267 T CB 0.755 69.731 68.868 0.179 0.000 0.924 267 T HN 0.248 nan 8.240 nan 0.000 0.456 268 V N 4.695 124.652 119.914 0.073 0.000 2.370 268 V HA 0.346 4.467 4.120 0.001 0.000 0.283 268 V C 0.208 176.336 176.094 0.055 0.000 1.023 268 V CA -0.827 61.504 62.300 0.051 0.000 0.857 268 V CB 1.535 33.386 31.823 0.047 0.000 0.985 268 V HN 0.656 nan 8.190 nan 0.000 0.443 269 V N 5.748 125.685 119.914 0.038 0.000 2.498 269 V HA 0.334 4.454 4.120 0.001 0.000 0.279 269 V C 0.082 176.184 176.094 0.014 0.000 1.048 269 V CA -0.272 62.054 62.300 0.043 0.000 0.967 269 V CB 1.791 33.620 31.823 0.009 0.000 0.988 269 V HN 0.638 nan 8.190 nan 0.000 0.473 270 V N 4.416 124.341 119.914 0.019 0.000 2.315 270 V HA 0.531 4.652 4.120 0.001 0.000 0.265 270 V C 0.844 176.940 176.094 0.003 0.000 1.019 270 V CA 0.200 62.501 62.300 0.002 0.000 0.824 270 V CB 0.903 32.724 31.823 -0.002 0.000 1.072 270 V HN 0.999 nan 8.190 nan 0.000 0.448 271 G N 1.016 109.816 108.800 -0.000 0.000 3.829 271 G HA2 0.448 4.409 3.960 0.001 0.000 0.279 271 G HA3 0.448 4.409 3.960 0.001 0.000 0.279 271 G C 1.101 175.998 174.900 -0.004 0.000 1.008 271 G CA 0.379 45.482 45.100 0.005 0.000 0.840 271 G HN 1.175 nan 8.290 nan 0.000 0.474 272 G N -0.205 108.587 108.800 -0.013 0.000 2.212 272 G HA2 0.158 4.118 3.960 0.001 0.000 0.267 272 G HA3 0.158 4.118 3.960 0.001 0.000 0.267 272 G C 1.309 176.202 174.900 -0.013 0.000 1.002 272 G CA 1.425 46.515 45.100 -0.016 0.000 0.729 272 G HN 1.934 nan 8.290 nan 0.000 0.517 273 G N -2.622 106.169 108.800 -0.014 0.000 2.231 273 G HA2 0.041 4.001 3.960 0.001 0.000 0.206 273 G HA3 0.041 4.001 3.960 0.001 0.000 0.206 273 G C 0.637 175.532 174.900 -0.009 0.000 0.996 273 G CA 1.037 46.129 45.100 -0.014 0.000 0.645 273 G HN 1.825 nan 8.290 nan 0.000 0.498 274 T N 2.673 117.227 114.554 0.000 0.000 2.937 274 T HA 0.460 4.810 4.350 0.001 0.000 0.316 274 T C -1.842 172.860 174.700 0.004 0.000 1.079 274 T CA -0.121 61.985 62.100 0.011 0.000 1.131 274 T CB 0.512 69.397 68.868 0.027 0.000 1.000 274 T HN 0.119 nan 8.240 nan 0.000 0.549 275 P HA 0.193 nan 4.420 nan 0.000 0.268 275 P C -0.214 177.081 177.300 -0.009 0.000 1.205 275 P CA -0.211 62.885 63.100 -0.006 0.000 0.771 275 P CB 0.840 32.546 31.700 0.010 0.000 0.858 276 S N 1.913 117.567 115.700 -0.077 0.000 4.238 276 S HA 0.439 4.909 4.470 0.001 0.000 0.167 276 S C 0.103 174.527 174.600 -0.293 0.000 0.921 276 S CA -0.341 57.755 58.200 -0.174 0.000 1.128 276 S CB 0.538 63.558 63.200 -0.301 0.000 1.636 276 S HN 0.578 nan 8.310 nan 0.000 0.753 277 R N 0.801 121.068 120.500 -0.388 0.000 2.741 277 R HA 0.514 4.854 4.340 0.001 0.000 0.276 277 R C -1.509 174.655 176.300 -0.226 0.000 1.028 277 R CA -0.729 55.183 56.100 -0.312 0.000 0.865 277 R CB -0.186 29.843 30.300 -0.451 0.000 1.268 277 R HN 0.489 nan 8.270 nan 0.000 0.475 278 L N 0.000 121.140 121.223 -0.139 0.000 2.949 278 L HA 0.000 4.340 4.340 0.001 0.000 0.249 278 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 278 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502