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 2wff_1_1 DATA FIRST_RESID 1 DATA SEQUENCE VTNVGEDGEP GETEPRHALS PVDMHVHTDV SFLLDRFFDV ETLELSNLTG DATA SEQUENCE SPATHVLDPF GSTAQLAWAR LLNTCTYFFS DLELSIQFKF TTTPSSVGEG DATA SEQUENCE FVWVKWFPVG APTKTTDAWQ LEGGGNSVRI QQLAVAGMSP TVVFKIAGSR DATA SEQUENCE SQACGFSVPY TSMWRVVPVF YNGWGAPTKE KATYNWLPGA HFGSILLTSD DATA SEQUENCE AHDKGGCYLR YRFPRANMYC PRPIPPAFTR PADKTRHKFP TNINKQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 T N 2.385 116.939 114.554 0.000 0.000 2.769 2 T HA 0.273 4.623 4.350 0.000 0.000 0.293 2 T C -0.152 174.549 174.700 0.001 0.000 0.931 2 T CA 0.325 62.425 62.100 0.000 0.000 1.139 2 T CB -0.206 68.662 68.868 0.000 0.000 0.881 2 T HN 0.715 nan 8.240 nan 0.000 0.532 3 N N 3.589 122.290 118.700 0.001 0.000 2.430 3 N HA 0.396 5.136 4.740 0.000 0.000 0.292 3 N C -1.003 174.507 175.510 0.001 0.000 1.051 3 N CA -0.629 52.422 53.050 0.001 0.000 0.917 3 N CB 1.663 40.151 38.487 0.002 0.000 1.164 3 N HN 0.402 nan 8.380 nan 0.000 0.484 4 V N 2.933 122.848 119.914 0.001 0.000 2.220 4 V HA 0.455 4.575 4.120 0.000 0.000 0.265 4 V C 1.198 177.293 176.094 0.000 0.000 1.078 4 V CA -0.541 61.759 62.300 0.000 0.000 0.872 4 V CB 0.282 32.105 31.823 0.000 0.000 1.121 4 V HN 0.759 nan 8.190 nan 0.000 0.460 5 G N 1.299 110.099 108.800 0.000 0.000 2.468 5 G HA2 0.374 4.334 3.960 0.000 0.000 0.264 5 G HA3 0.374 4.334 3.960 0.000 0.000 0.264 5 G C 0.589 175.488 174.900 -0.000 0.000 1.460 5 G CA 0.807 45.907 45.100 0.000 0.000 1.060 5 G HN 0.735 nan 8.290 nan 0.000 0.543 6 E N -2.382 117.817 120.200 -0.001 0.000 4.934 6 E HA -0.298 4.052 4.350 0.000 0.000 0.166 6 E C 0.253 176.852 176.600 -0.002 0.000 1.091 6 E CA 1.375 57.774 56.400 -0.001 0.000 2.341 6 E CB -1.459 28.240 29.700 -0.002 0.000 1.744 6 E HN 0.445 nan 8.360 nan 0.000 0.492 7 D N 0.924 121.323 120.400 -0.001 0.000 2.608 7 D HA 0.303 4.943 4.640 0.000 0.000 0.224 7 D C 1.118 177.417 176.300 -0.001 0.000 1.123 7 D CA 1.401 55.400 54.000 -0.001 0.000 1.030 7 D CB -0.342 40.457 40.800 -0.001 0.000 1.093 7 D HN 0.597 nan 8.370 nan 0.000 0.497 8 G N 2.991 111.790 108.800 -0.002 0.000 2.684 8 G HA2 -0.403 3.557 3.960 0.000 0.000 0.358 8 G HA3 -0.403 3.557 3.960 0.000 0.000 0.358 8 G C -0.053 174.847 174.900 -0.000 0.000 1.164 8 G CA 0.597 45.696 45.100 -0.001 0.000 0.935 8 G HN 0.617 nan 8.290 nan 0.000 0.574 9 E N 2.107 122.307 120.200 -0.000 0.000 1.414 9 E HA -0.134 4.216 4.350 0.000 0.000 0.351 9 E C -0.332 176.269 176.600 0.001 0.000 0.578 9 E CA 0.947 57.347 56.400 0.001 0.000 1.318 9 E CB -0.729 28.971 29.700 0.000 0.000 0.433 9 E HN 0.415 nan 8.360 nan 0.000 0.382 10 P HA -0.183 nan 4.420 nan 0.000 0.236 10 P C 0.249 177.551 177.300 0.004 0.000 0.865 10 P CA 2.014 65.116 63.100 0.004 0.000 1.105 10 P CB 0.058 31.760 31.700 0.004 0.000 0.694 11 G N -1.175 107.628 108.800 0.005 0.000 2.760 11 G HA2 0.285 4.245 3.960 0.000 0.000 0.540 11 G HA3 0.285 4.245 3.960 0.000 0.000 0.540 11 G C -1.116 173.788 174.900 0.007 0.000 1.476 11 G CA -0.271 44.832 45.100 0.005 0.000 0.949 11 G HN 0.571 nan 8.290 nan 0.000 0.633 12 E N 0.225 120.429 120.200 0.007 0.000 2.334 12 E HA 0.863 5.213 4.350 0.000 0.000 0.256 12 E C 0.027 176.632 176.600 0.008 0.000 0.958 12 E CA -0.315 56.090 56.400 0.009 0.000 0.821 12 E CB 2.025 31.731 29.700 0.010 0.000 1.269 12 E HN 0.257 nan 8.360 nan 0.000 0.413 13 T N -1.024 113.536 114.554 0.009 0.000 3.098 13 T HA 0.059 4.409 4.350 0.000 0.000 0.256 13 T C -0.965 173.739 174.700 0.007 0.000 0.921 13 T CA 0.242 62.346 62.100 0.007 0.000 0.916 13 T CB 0.041 68.912 68.868 0.005 0.000 1.246 13 T HN 0.721 nan 8.240 nan 0.000 0.511 14 E N 2.247 122.454 120.200 0.011 0.000 4.395 14 E HA -0.123 4.227 4.350 0.000 0.000 0.190 14 E C -2.747 173.857 176.600 0.007 0.000 1.926 14 E CA -0.141 56.267 56.400 0.013 0.000 1.001 14 E CB -2.030 27.678 29.700 0.013 0.000 1.026 14 E HN 0.339 nan 8.360 nan 0.000 0.337 15 P HA 0.277 nan 4.420 nan 0.000 0.318 15 P C -0.352 176.941 177.300 -0.012 0.000 1.309 15 P CA -0.608 62.489 63.100 -0.006 0.000 0.736 15 P CB 0.645 32.343 31.700 -0.003 0.000 1.440 16 R N -1.194 119.278 120.500 -0.048 0.000 2.486 16 R HA 0.267 4.607 4.340 0.000 0.000 0.286 16 R C -0.102 176.169 176.300 -0.049 0.000 0.999 16 R CA -0.503 55.539 56.100 -0.097 0.000 0.993 16 R CB 0.032 30.202 30.300 -0.217 0.000 1.084 16 R HN 0.688 nan 8.270 nan 0.000 0.487 17 H N 0.536 119.611 119.070 0.008 0.000 2.756 17 H HA -0.194 4.362 4.556 0.000 0.000 0.315 17 H C 1.148 176.481 175.328 0.010 0.000 1.210 17 H CA -0.020 56.033 56.048 0.008 0.000 1.150 17 H CB -0.901 28.865 29.762 0.006 0.000 1.463 17 H HN 0.910 nan 8.280 nan 0.000 0.427 18 A N 0.524 123.410 122.820 0.110 0.000 2.246 18 A HA -0.108 4.212 4.320 0.000 0.000 0.224 18 A C 1.262 178.882 177.584 0.059 0.000 1.177 18 A CA 1.663 53.741 52.037 0.068 0.000 0.682 18 A CB -0.169 18.863 19.000 0.053 0.000 0.814 18 A HN 0.703 nan 8.150 nan 0.000 0.491 19 L N -2.016 119.242 121.223 0.059 0.000 0.685 19 L HA -0.127 4.213 4.340 0.000 0.000 0.366 19 L C -0.035 176.852 176.870 0.028 0.000 1.004 19 L CA 0.079 54.943 54.840 0.039 0.000 1.217 19 L CB -0.799 41.282 42.059 0.037 0.000 0.449 19 L HN 0.473 nan 8.230 nan 0.000 0.269 20 S N 4.168 119.876 115.700 0.015 0.000 2.554 20 S HA 0.616 5.086 4.470 0.000 0.000 0.278 20 S C -1.400 173.199 174.600 -0.001 0.000 1.242 20 S CA -0.855 57.351 58.200 0.009 0.000 1.051 20 S CB 1.401 64.601 63.200 0.001 0.000 0.986 20 S HN 0.627 nan 8.310 nan 0.000 0.502 21 P HA -0.104 nan 4.420 nan 0.000 0.203 21 P C -0.127 177.130 177.300 -0.071 0.000 1.087 21 P CA 0.764 63.840 63.100 -0.041 0.000 0.952 21 P CB -0.197 31.491 31.700 -0.020 0.000 0.758 22 V N -1.705 118.175 119.914 -0.057 0.000 3.713 22 V HA -0.328 3.792 4.120 0.000 0.000 0.529 22 V C 1.229 177.277 176.094 -0.076 0.000 0.682 22 V CA 1.783 64.053 62.300 -0.049 0.000 2.089 22 V CB -1.309 30.495 31.823 -0.032 0.000 2.494 22 V HN 0.904 nan 8.190 nan 0.000 0.516 23 D N 1.246 121.622 120.400 -0.039 0.000 2.527 23 D HA -0.352 4.288 4.640 0.000 0.000 0.160 23 D C 0.692 176.967 176.300 -0.041 0.000 1.646 23 D CA 2.626 56.618 54.000 -0.013 0.000 1.652 23 D CB -0.545 40.247 40.800 -0.013 0.000 1.337 23 D HN 1.862 nan 8.370 nan 0.000 0.432 24 M N -1.176 118.348 119.600 -0.127 0.000 2.818 24 M HA -0.292 4.188 4.480 0.000 0.000 0.194 24 M C 0.702 176.973 176.300 -0.049 0.000 0.586 24 M CA 2.260 57.498 55.300 -0.103 0.000 0.664 24 M CB -3.161 29.433 32.600 -0.010 0.000 2.418 24 M HN 0.728 nan 8.290 nan 0.000 0.517 25 H N -4.338 114.763 119.070 0.053 0.000 4.843 25 H HA -0.237 4.319 4.556 0.000 0.000 0.075 25 H C 1.557 176.936 175.328 0.084 0.000 0.584 25 H CA 1.879 57.966 56.048 0.064 0.000 1.038 25 H CB -1.831 27.957 29.762 0.044 0.000 0.452 25 H HN 0.321 nan 8.280 nan 0.000 0.765 26 V N 1.223 121.214 119.914 0.129 0.000 2.407 26 V HA -0.433 3.687 4.120 0.000 0.000 0.239 26 V C 2.144 178.283 176.094 0.074 0.000 1.082 26 V CA 3.024 65.338 62.300 0.024 0.000 1.094 26 V CB -0.928 30.836 31.823 -0.098 0.000 0.923 26 V HN 0.611 nan 8.190 nan 0.000 0.471 27 H N -0.190 118.995 119.070 0.192 0.000 2.568 27 H HA -0.046 4.510 4.556 0.000 0.000 0.281 27 H C 1.859 177.344 175.328 0.262 0.000 1.028 27 H CA 1.395 57.636 56.048 0.321 0.000 1.199 27 H CB -0.047 29.847 29.762 0.220 0.000 1.352 27 H HN 0.758 nan 8.280 nan 0.000 0.605 28 T N -3.151 111.569 114.554 0.278 0.000 3.069 28 T HA 0.020 4.370 4.350 0.000 0.000 0.252 28 T C 0.349 175.157 174.700 0.180 0.000 1.053 28 T CA -0.285 61.936 62.100 0.201 0.000 0.964 28 T CB 0.104 69.073 68.868 0.167 0.000 1.005 28 T HN 0.159 nan 8.240 nan 0.000 0.532 29 D N 1.445 121.984 120.400 0.232 0.000 2.346 29 D HA 0.264 4.904 4.640 0.000 0.000 0.260 29 D C 1.401 177.819 176.300 0.196 0.000 1.252 29 D CA -0.149 53.972 54.000 0.202 0.000 0.895 29 D CB 0.859 41.782 40.800 0.204 0.000 1.097 29 D HN -0.142 nan 8.370 nan 0.000 0.489 30 V N 3.403 123.399 119.914 0.136 0.000 2.233 30 V HA -0.408 3.712 4.120 0.000 0.000 0.256 30 V C 2.476 178.665 176.094 0.159 0.000 1.069 30 V CA 2.476 64.855 62.300 0.132 0.000 1.054 30 V CB -1.058 30.827 31.823 0.104 0.000 0.664 30 V HN 0.810 nan 8.190 nan 0.000 0.453 31 S N 0.009 115.798 115.700 0.149 0.000 2.359 31 S HA -0.265 4.205 4.470 0.000 0.000 0.224 31 S C 1.911 176.618 174.600 0.179 0.000 1.035 31 S CA 1.881 60.170 58.200 0.148 0.000 1.018 31 S CB -0.843 62.423 63.200 0.111 0.000 0.876 31 S HN 0.540 nan 8.310 nan 0.000 0.448 32 F N 3.112 123.093 119.950 0.051 0.000 2.031 32 F HA 0.068 4.595 4.527 0.000 0.000 0.295 32 F C 1.975 177.821 175.800 0.077 0.000 1.133 32 F CA 1.166 59.185 58.000 0.032 0.000 1.188 32 F CB -0.937 38.056 39.000 -0.012 0.000 0.974 32 F HN 0.149 nan 8.300 nan 0.000 0.473 33 L N 0.052 121.088 121.223 -0.312 0.000 2.189 33 L HA -0.232 4.108 4.340 0.000 0.000 0.214 33 L C 2.123 178.982 176.870 -0.017 0.000 1.097 33 L CA 1.060 55.711 54.840 -0.314 0.000 0.764 33 L CB -0.685 41.341 42.059 -0.054 0.000 0.900 33 L HN 0.278 nan 8.230 nan 0.000 0.436 34 L N -1.107 120.176 121.223 0.100 0.000 2.607 34 L HA 0.040 4.380 4.340 0.000 0.000 0.228 34 L C 0.994 177.925 176.870 0.102 0.000 1.123 34 L CA -0.029 54.965 54.840 0.256 0.000 0.890 34 L CB -0.051 42.238 42.059 0.384 0.000 1.103 34 L HN 0.065 nan 8.230 nan 0.000 0.468 35 D N 2.309 122.694 120.400 -0.025 0.000 3.060 35 D HA 0.031 4.671 4.640 0.000 0.000 0.245 35 D C -0.033 176.121 176.300 -0.244 0.000 1.274 35 D CA -0.075 53.864 54.000 -0.101 0.000 0.864 35 D CB 0.151 40.945 40.800 -0.009 0.000 1.073 35 D HN 0.219 nan 8.370 nan 0.000 0.473 36 R N 0.130 120.386 120.500 -0.406 0.000 2.522 36 R HA 0.199 4.539 4.340 0.000 0.000 0.283 36 R C -0.867 175.077 176.300 -0.593 0.000 1.074 36 R CA -0.774 55.076 56.100 -0.417 0.000 0.925 36 R CB -0.221 29.951 30.300 -0.213 0.000 1.205 36 R HN -0.261 nan 8.270 nan 0.000 0.436 37 F N 3.530 123.215 119.950 -0.442 0.000 2.477 37 F HA 0.067 4.594 4.527 0.000 0.000 0.392 37 F C 0.153 175.749 175.800 -0.340 0.000 1.028 37 F CA 0.137 57.886 58.000 -0.417 0.000 1.069 37 F CB -0.558 38.286 39.000 -0.259 0.000 0.970 37 F HN 0.398 nan 8.300 nan 0.000 0.540 38 F N 1.988 121.899 119.950 -0.065 0.000 2.408 38 F HA 0.224 4.751 4.527 0.000 0.000 0.325 38 F C 0.862 176.488 175.800 -0.290 0.000 1.082 38 F CA -1.080 56.789 58.000 -0.218 0.000 1.032 38 F CB 0.806 39.512 39.000 -0.490 0.000 1.259 38 F HN 0.201 nan 8.300 nan 0.000 0.503 39 D N 2.084 122.444 120.400 -0.066 0.000 2.428 39 D HA 0.284 4.924 4.640 0.000 0.000 0.221 39 D C -1.314 174.856 176.300 -0.217 0.000 1.123 39 D CA 0.193 54.113 54.000 -0.133 0.000 0.869 39 D CB 1.455 42.168 40.800 -0.145 0.000 1.032 39 D HN 0.305 nan 8.370 nan 0.000 0.506 40 V N 2.036 121.808 119.914 -0.236 0.000 2.656 40 V HA 0.535 4.655 4.120 0.000 0.000 0.307 40 V C -0.441 175.697 176.094 0.074 0.000 1.051 40 V CA -0.335 61.800 62.300 -0.275 0.000 0.893 40 V CB 1.604 32.751 31.823 -1.125 0.000 0.999 40 V HN 0.770 nan 8.190 nan 0.000 0.426 41 E N 1.888 122.204 120.200 0.193 0.000 9.238 41 E HA -0.147 4.203 4.350 0.000 0.000 0.434 41 E C -0.360 176.339 176.600 0.165 0.000 1.429 41 E CA 0.709 57.230 56.400 0.202 0.000 2.485 41 E CB -0.830 29.003 29.700 0.221 0.000 1.045 41 E HN 1.276 nan 8.360 nan 0.000 0.377 42 T N -0.114 114.514 114.554 0.122 0.000 3.880 42 T HA 0.438 4.788 4.350 0.000 0.000 0.443 42 T C -1.263 173.452 174.700 0.025 0.000 1.266 42 T CA 0.040 62.204 62.100 0.107 0.000 1.080 42 T CB -0.072 68.931 68.868 0.226 0.000 1.355 42 T HN 0.595 nan 8.240 nan 0.000 0.440 43 L N 2.061 123.257 121.223 -0.044 0.000 2.225 43 L HA 0.994 5.334 4.340 0.000 0.000 0.257 43 L C -0.514 176.338 176.870 -0.029 0.000 1.101 43 L CA -1.220 53.580 54.840 -0.067 0.000 1.073 43 L CB 1.367 43.293 42.059 -0.222 0.000 1.627 43 L HN 0.668 nan 8.230 nan 0.000 0.518 44 E N 0.667 120.859 120.200 -0.013 0.000 2.234 44 E HA 0.535 4.885 4.350 0.000 0.000 0.266 44 E C -1.338 175.279 176.600 0.029 0.000 0.877 44 E CA -0.862 55.543 56.400 0.007 0.000 0.758 44 E CB 2.062 31.761 29.700 -0.001 0.000 1.170 44 E HN 0.529 nan 8.360 nan 0.000 0.415 45 L N 1.780 123.022 121.223 0.033 0.000 2.456 45 L HA 0.262 4.602 4.340 0.000 0.000 0.246 45 L C 0.698 177.644 176.870 0.128 0.000 1.238 45 L CA -0.203 54.665 54.840 0.047 0.000 0.826 45 L CB 0.279 42.330 42.059 -0.013 0.000 1.150 45 L HN 0.519 nan 8.230 nan 0.000 0.514 46 S N -1.167 114.603 115.700 0.117 0.000 2.621 46 S HA 0.330 4.800 4.470 0.000 0.000 0.302 46 S C -0.468 174.171 174.600 0.065 0.000 1.093 46 S CA -0.731 57.542 58.200 0.121 0.000 1.017 46 S CB 1.109 64.355 63.200 0.078 0.000 1.077 46 S HN 0.645 nan 8.310 nan 0.000 0.517 47 N N 1.152 119.809 118.700 -0.072 0.000 2.513 47 N HA 0.222 4.962 4.740 0.000 0.000 0.274 47 N C 1.106 176.579 175.510 -0.061 0.000 1.189 47 N CA -0.429 52.494 53.050 -0.212 0.000 0.975 47 N CB 0.490 38.744 38.487 -0.388 0.000 1.157 47 N HN 0.499 nan 8.380 nan 0.000 0.465 48 L N 1.009 122.219 121.223 -0.021 0.000 2.083 48 L HA -0.110 4.230 4.340 0.000 0.000 0.209 48 L C 1.236 178.086 176.870 -0.034 0.000 1.083 48 L CA 0.917 55.755 54.840 -0.002 0.000 0.752 48 L CB -0.452 41.627 42.059 0.034 0.000 0.899 48 L HN 0.617 nan 8.230 nan 0.000 0.433 49 T N -0.901 113.629 114.554 -0.040 0.000 2.698 49 T HA 0.419 4.769 4.350 0.000 0.000 0.295 49 T C 0.549 175.229 174.700 -0.033 0.000 1.007 49 T CA 0.200 62.278 62.100 -0.036 0.000 0.980 49 T CB 0.745 69.591 68.868 -0.035 0.000 1.036 49 T HN 0.543 nan 8.240 nan 0.000 0.526 50 G N 0.803 109.589 108.800 -0.024 0.000 2.749 50 G HA2 -0.187 3.773 3.960 0.000 0.000 0.242 50 G HA3 -0.187 3.773 3.960 0.000 0.000 0.242 50 G C -0.243 174.649 174.900 -0.014 0.000 1.364 50 G CA -0.384 44.706 45.100 -0.016 0.000 0.888 50 G HN 0.833 nan 8.290 nan 0.000 0.566 51 S N 2.295 117.990 115.700 -0.008 0.000 2.462 51 S HA 0.720 5.190 4.470 0.000 0.000 0.294 51 S C -1.333 173.267 174.600 0.000 0.000 1.144 51 S CA -0.302 57.893 58.200 -0.009 0.000 1.088 51 S CB 1.768 64.961 63.200 -0.012 0.000 1.009 51 S HN 0.823 nan 8.310 nan 0.000 0.484 52 P HA 0.568 nan 4.420 nan 0.000 0.283 52 P C -1.594 175.706 177.300 -0.000 0.000 1.278 52 P CA -0.840 62.267 63.100 0.011 0.000 0.834 52 P CB 1.002 32.713 31.700 0.019 0.000 1.150 53 A N 0.954 123.788 122.820 0.024 0.000 2.540 53 A HA 0.419 4.739 4.320 0.000 0.000 0.340 53 A C 0.281 177.880 177.584 0.025 0.000 1.424 53 A CA -0.478 51.570 52.037 0.019 0.000 0.940 53 A CB -0.807 18.227 19.000 0.056 0.000 1.149 53 A HN 0.452 nan 8.150 nan 0.000 0.505 54 T N 2.686 117.209 114.554 -0.051 0.000 2.758 54 T HA 0.019 4.369 4.350 0.000 0.000 0.281 54 T C 0.234 174.902 174.700 -0.053 0.000 0.963 54 T CA 0.830 62.870 62.100 -0.099 0.000 1.201 54 T CB -0.569 68.131 68.868 -0.280 0.000 0.906 54 T HN 0.636 nan 8.240 nan 0.000 0.528 55 H N 2.177 121.256 119.070 0.016 0.000 2.732 55 H HA 0.400 4.956 4.556 0.000 0.000 0.351 55 H C -0.289 175.072 175.328 0.054 0.000 1.090 55 H CA 0.140 56.221 56.048 0.055 0.000 1.431 55 H CB 0.533 30.352 29.762 0.095 0.000 1.447 55 H HN 0.362 nan 8.280 nan 0.000 0.582 56 V N 6.555 126.320 119.914 -0.249 0.000 2.444 56 V HA 0.109 4.229 4.120 0.000 0.000 0.294 56 V C 0.102 176.253 176.094 0.095 0.000 1.022 56 V CA -0.799 61.443 62.300 -0.097 0.000 0.850 56 V CB 1.507 33.194 31.823 -0.226 0.000 0.992 56 V HN 0.643 nan 8.190 nan 0.000 0.426 57 L N 3.697 125.056 121.223 0.227 0.000 2.388 57 L HA 0.256 4.596 4.340 0.000 0.000 0.252 57 L C 0.031 177.182 176.870 0.468 0.000 1.357 57 L CA 0.233 55.334 54.840 0.436 0.000 1.214 57 L CB -0.632 41.733 42.059 0.510 0.000 1.392 57 L HN 0.646 nan 8.230 nan 0.000 0.432 58 D N 3.586 124.195 120.400 0.348 0.000 2.477 58 D HA 0.216 4.856 4.640 0.000 0.000 0.239 58 D C -1.668 174.735 176.300 0.172 0.000 1.102 58 D CA -1.698 52.485 54.000 0.304 0.000 0.901 58 D CB 1.203 42.211 40.800 0.347 0.000 1.026 58 D HN 0.141 nan 8.370 nan 0.000 0.515 59 P HA 0.177 nan 4.420 nan 0.000 0.236 59 P C -0.402 176.696 177.300 -0.337 0.000 1.709 59 P CA -0.240 62.756 63.100 -0.174 0.000 0.942 59 P CB -0.553 30.945 31.700 -0.336 0.000 1.615 60 F N -1.114 118.927 119.950 0.152 0.000 2.735 60 F HA 0.373 4.900 4.527 0.000 0.000 0.304 60 F C 1.929 177.748 175.800 0.032 0.000 1.119 60 F CA -0.489 57.522 58.000 0.018 0.000 1.280 60 F CB 0.674 39.663 39.000 -0.019 0.000 0.994 60 F HN 0.009 nan 8.300 nan 0.000 0.520 61 G N -0.934 107.977 108.800 0.185 0.000 2.576 61 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 61 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 61 G C 0.606 175.551 174.900 0.074 0.000 1.143 61 G CA 0.860 46.057 45.100 0.163 0.000 0.819 61 G HN 0.281 nan 8.290 nan 0.000 0.534 62 S N -2.180 113.494 115.700 -0.044 0.000 3.513 62 S HA -0.186 4.284 4.470 0.000 0.000 0.636 62 S C 1.074 175.598 174.600 -0.128 0.000 2.452 62 S CA 2.029 60.105 58.200 -0.207 0.000 2.644 62 S CB -1.130 61.977 63.200 -0.154 0.000 0.331 62 S HN 1.523 nan 8.310 nan 0.000 1.787 63 T N -0.884 113.570 114.554 -0.166 0.000 13.559 63 T HA -0.005 4.345 4.350 0.000 0.000 0.406 63 T C 0.319 174.930 174.700 -0.148 0.000 1.539 63 T CA 0.899 62.935 62.100 -0.106 0.000 2.518 63 T CB -1.664 67.184 68.868 -0.032 0.000 2.616 63 T HN 2.300 nan 8.240 nan 0.000 0.236 64 A N 2.416 125.159 122.820 -0.127 0.000 2.473 64 A HA 0.432 4.752 4.320 0.000 0.000 0.282 64 A C 0.461 177.891 177.584 -0.257 0.000 1.163 64 A CA 0.278 52.243 52.037 -0.120 0.000 0.827 64 A CB -0.297 18.686 19.000 -0.028 0.000 1.098 64 A HN 0.542 nan 8.150 nan 0.000 0.515 65 Q N 2.158 121.807 119.800 -0.252 0.000 3.034 65 Q HA 0.082 4.422 4.340 0.000 0.000 0.249 65 Q C 0.032 175.836 176.000 -0.327 0.000 1.282 65 Q CA 0.184 55.786 55.803 -0.334 0.000 0.918 65 Q CB -0.108 28.451 28.738 -0.298 0.000 1.772 65 Q HN 0.606 nan 8.270 nan 0.000 0.498 66 L N 0.857 121.840 121.223 -0.400 0.000 2.873 66 L HA 0.173 4.513 4.340 0.000 0.000 0.236 66 L C 0.864 177.572 176.870 -0.270 0.000 1.375 66 L CA 0.241 54.952 54.840 -0.215 0.000 1.239 66 L CB -1.673 40.441 42.059 0.091 0.000 1.603 66 L HN 0.642 nan 8.230 nan 0.000 0.430 67 A N 0.112 122.744 122.820 -0.313 0.000 2.901 67 A HA -0.229 4.091 4.320 0.000 0.000 0.283 67 A C 1.518 178.927 177.584 -0.291 0.000 1.298 67 A CA 2.018 53.899 52.037 -0.260 0.000 1.013 67 A CB -1.943 16.968 19.000 -0.149 0.000 0.926 67 A HN 0.824 nan 8.150 nan 0.000 0.628 68 W N -3.750 117.290 121.300 -0.434 0.000 2.792 68 W HA 0.533 5.193 4.660 0.000 0.000 0.262 68 W C 1.737 178.085 176.519 -0.284 0.000 1.212 68 W CA 0.762 57.751 57.345 -0.593 0.000 1.433 68 W CB -1.053 27.627 29.460 -1.300 0.000 1.004 68 W HN 0.554 nan 8.180 nan 0.000 0.608 69 A N 2.626 124.765 122.820 -1.136 0.000 1.828 69 A HA -0.052 4.268 4.320 0.000 0.000 0.215 69 A C 1.431 178.734 177.584 -0.468 0.000 1.203 69 A CA 0.941 52.365 52.037 -1.022 0.000 0.614 69 A CB -1.080 17.256 19.000 -1.107 0.000 0.844 69 A HN 0.246 nan 8.150 nan 0.000 0.445 70 R N -1.249 119.016 120.500 -0.392 0.000 2.543 70 R HA 0.517 4.857 4.340 0.000 0.000 0.277 70 R C 0.241 176.421 176.300 -0.199 0.000 1.074 70 R CA 0.496 56.455 56.100 -0.235 0.000 1.076 70 R CB 0.638 30.806 30.300 -0.219 0.000 0.993 70 R HN 0.566 nan 8.270 nan 0.000 0.459 71 L N 0.652 121.794 121.223 -0.136 0.000 1.824 71 L HA -0.282 4.058 4.340 0.000 0.000 0.499 71 L C 0.828 177.628 176.870 -0.117 0.000 0.731 71 L CA 0.449 55.238 54.840 -0.085 0.000 3.033 71 L CB -0.868 41.165 42.059 -0.044 0.000 0.823 71 L HN 0.601 nan 8.230 nan 0.000 0.718 72 L N 0.643 121.759 121.223 -0.179 0.000 2.270 72 L HA 0.077 4.417 4.340 0.000 0.000 0.210 72 L C 0.662 177.370 176.870 -0.269 0.000 1.104 72 L CA 0.915 55.578 54.840 -0.295 0.000 0.804 72 L CB -0.058 41.853 42.059 -0.246 0.000 0.937 72 L HN 0.333 nan 8.230 nan 0.000 0.450 73 N N -0.578 117.993 118.700 -0.215 0.000 3.025 73 N HA 0.147 4.887 4.740 0.000 0.000 0.315 73 N C 0.209 175.660 175.510 -0.100 0.000 1.511 73 N CA 0.126 53.040 53.050 -0.227 0.000 1.097 73 N CB 1.084 39.493 38.487 -0.130 0.000 1.395 73 N HN 0.034 nan 8.380 nan 0.000 0.511 74 T N -1.458 113.033 114.554 -0.105 0.000 3.009 74 T HA 0.098 4.448 4.350 0.000 0.000 0.267 74 T C 0.877 175.548 174.700 -0.049 0.000 0.942 74 T CA 0.011 62.080 62.100 -0.051 0.000 0.883 74 T CB 0.372 69.216 68.868 -0.040 0.000 1.192 74 T HN 0.584 nan 8.240 nan 0.000 0.524 75 C N 0.044 119.292 119.300 -0.086 0.000 2.668 75 C HA 0.850 5.310 4.460 0.000 0.000 0.355 75 C C 1.683 176.576 174.990 -0.163 0.000 1.277 75 C CA -0.502 58.476 59.018 -0.067 0.000 1.787 75 C CB 1.067 28.816 27.740 0.015 0.000 2.233 75 C HN 0.168 nan 8.230 nan 0.000 0.495 76 T N -1.246 113.183 114.554 -0.209 0.000 3.087 76 T HA 0.243 4.593 4.350 0.000 0.000 0.237 76 T C -0.402 174.010 174.700 -0.480 0.000 0.990 76 T CA 1.167 63.008 62.100 -0.430 0.000 1.160 76 T CB -0.247 68.224 68.868 -0.662 0.000 0.923 76 T HN 0.677 nan 8.240 nan 0.000 0.442 77 Y N 0.218 120.531 120.300 0.022 0.000 2.446 77 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 77 Y C -0.808 175.251 175.900 0.266 0.000 1.055 77 Y CA -2.772 55.346 58.100 0.031 0.000 1.101 77 Y CB 0.930 39.361 38.460 -0.048 0.000 1.221 77 Y HN 0.106 nan 8.280 nan 0.000 0.460 78 F N 3.843 123.878 119.950 0.141 0.000 2.581 78 F HA 0.619 5.146 4.527 0.000 0.000 0.311 78 F C -2.117 173.811 175.800 0.213 0.000 1.113 78 F CA -1.756 56.344 58.000 0.167 0.000 0.935 78 F CB 1.396 40.413 39.000 0.030 0.000 1.232 78 F HN 0.303 nan 8.300 nan 0.000 0.445 79 F N 5.354 125.100 119.950 -0.341 0.000 2.562 79 F HA 0.723 5.250 4.527 0.000 0.000 0.319 79 F C -1.344 174.112 175.800 -0.574 0.000 1.154 79 F CA -0.233 57.509 58.000 -0.430 0.000 0.931 79 F CB 1.548 40.387 39.000 -0.268 0.000 1.198 79 F HN 0.588 nan 8.300 nan 0.000 0.444 80 S N 3.575 118.680 115.700 -0.991 0.000 2.587 80 S HA 0.526 4.996 4.470 0.000 0.000 0.269 80 S C -1.590 172.773 174.600 -0.394 0.000 1.154 80 S CA -1.109 56.752 58.200 -0.565 0.000 0.824 80 S CB 1.898 64.856 63.200 -0.403 0.000 1.118 80 S HN 0.506 nan 8.310 nan 0.000 0.462 81 D N -0.236 120.029 120.400 -0.224 0.000 2.453 81 D HA 0.770 5.410 4.640 0.000 0.000 0.282 81 D C -0.413 175.706 176.300 -0.303 0.000 1.222 81 D CA -0.177 53.725 54.000 -0.164 0.000 1.079 81 D CB 0.430 41.179 40.800 -0.086 0.000 1.128 81 D HN 0.428 nan 8.370 nan 0.000 0.568 82 L N -1.087 119.950 121.223 -0.309 0.000 2.491 82 L HA 0.419 4.759 4.340 0.000 0.000 0.254 82 L C -1.610 175.083 176.870 -0.295 0.000 1.048 82 L CA -0.369 54.236 54.840 -0.390 0.000 0.855 82 L CB 2.091 43.825 42.059 -0.543 0.000 1.466 82 L HN 0.324 nan 8.230 nan 0.000 0.409 83 E N 1.222 121.241 120.200 -0.302 0.000 2.354 83 E HA 0.553 4.903 4.350 0.000 0.000 0.283 83 E C -1.871 174.603 176.600 -0.209 0.000 0.938 83 E CA -0.624 55.654 56.400 -0.203 0.000 0.777 83 E CB 2.356 31.962 29.700 -0.157 0.000 1.222 83 E HN 0.276 nan 8.360 nan 0.000 0.423 84 L N 0.659 121.635 121.223 -0.413 0.000 2.256 84 L HA 0.646 4.986 4.340 0.000 0.000 0.261 84 L C -0.316 176.103 176.870 -0.752 0.000 1.022 84 L CA -0.621 53.840 54.840 -0.633 0.000 0.828 84 L CB 2.004 43.620 42.059 -0.739 0.000 1.374 84 L HN 0.427 nan 8.230 nan 0.000 0.436 85 S N 0.685 115.879 115.700 -0.842 0.000 2.479 85 S HA 0.513 4.983 4.470 0.000 0.000 0.169 85 S C -1.045 173.261 174.600 -0.491 0.000 1.181 85 S CA -0.440 57.301 58.200 -0.766 0.000 1.169 85 S CB -0.259 62.177 63.200 -1.274 0.000 1.384 85 S HN 0.308 nan 8.310 nan 0.000 0.412 86 I N 3.301 123.686 120.570 -0.310 0.000 2.634 86 I HA 0.363 4.533 4.170 0.000 0.000 0.284 86 I C 1.274 177.320 176.117 -0.117 0.000 1.124 86 I CA 0.598 61.815 61.300 -0.139 0.000 1.417 86 I CB 1.262 39.269 38.000 0.012 0.000 1.396 86 I HN 0.704 nan 8.210 nan 0.000 0.571 87 Q N 4.131 123.896 119.800 -0.059 0.000 2.644 87 Q HA 0.296 4.636 4.340 0.000 0.000 0.220 87 Q C -0.509 175.519 176.000 0.047 0.000 0.866 87 Q CA -0.060 55.703 55.803 -0.066 0.000 0.915 87 Q CB 0.716 29.431 28.738 -0.039 0.000 1.191 87 Q HN 0.443 nan 8.270 nan 0.000 0.641 88 F N 1.343 121.166 119.950 -0.212 0.000 2.247 88 F HA -0.103 4.424 4.527 0.000 0.000 0.509 88 F C -1.501 174.143 175.800 -0.260 0.000 1.264 88 F CA 0.041 57.894 58.000 -0.245 0.000 1.625 88 F CB -0.713 38.187 39.000 -0.167 0.000 2.563 88 F HN 0.074 nan 8.300 nan 0.000 0.731 89 K N 4.711 124.699 120.400 -0.687 0.000 2.378 89 K HA 0.414 4.734 4.320 0.000 0.000 0.288 89 K C -0.287 175.875 176.600 -0.730 0.000 1.057 89 K CA -0.016 55.927 56.287 -0.573 0.000 0.971 89 K CB 0.115 32.337 32.500 -0.462 0.000 0.975 89 K HN 0.269 nan 8.250 nan 0.000 0.475 90 F N 2.975 122.521 119.950 -0.674 0.000 2.563 90 F HA 0.015 4.542 4.527 0.000 0.000 0.363 90 F C 1.495 177.106 175.800 -0.314 0.000 1.123 90 F CA 0.930 58.600 58.000 -0.549 0.000 1.307 90 F CB 0.970 39.788 39.000 -0.303 0.000 1.115 90 F HN 0.685 nan 8.300 nan 0.000 0.592 91 T N 0.754 115.331 114.554 0.038 0.000 3.037 91 T HA 0.072 4.422 4.350 0.000 0.000 0.251 91 T C 0.843 175.571 174.700 0.048 0.000 1.079 91 T CA 0.953 63.061 62.100 0.013 0.000 1.067 91 T CB 0.121 68.982 68.868 -0.012 0.000 0.948 91 T HN 0.648 nan 8.240 nan 0.000 0.496 92 T N 0.733 115.343 114.554 0.093 0.000 1.672 92 T HA 0.212 4.562 4.350 0.000 0.000 0.180 92 T C -0.092 174.572 174.700 -0.059 0.000 0.699 92 T CA -0.436 61.680 62.100 0.027 0.000 1.153 92 T CB -0.128 68.769 68.868 0.048 0.000 3.217 92 T HN -0.084 nan 8.240 nan 0.000 0.426 93 T N 3.970 118.465 114.554 -0.099 0.000 2.875 93 T HA 0.282 4.632 4.350 0.000 0.000 0.307 93 T C -1.925 172.524 174.700 -0.418 0.000 1.013 93 T CA -1.097 60.894 62.100 -0.183 0.000 0.970 93 T CB 0.748 69.548 68.868 -0.114 0.000 0.986 93 T HN 0.319 nan 8.240 nan 0.000 0.536 94 P HA -0.050 nan 4.420 nan 0.000 0.261 94 P C 0.515 177.306 177.300 -0.848 0.000 1.277 94 P CA 0.454 62.757 63.100 -1.328 0.000 0.748 94 P CB -0.217 31.008 31.700 -0.793 0.000 1.062 95 S N -3.340 112.089 115.700 -0.451 0.000 2.741 95 S HA 0.299 4.769 4.470 0.000 0.000 0.247 95 S C 1.039 175.583 174.600 -0.093 0.000 1.050 95 S CA -0.386 57.693 58.200 -0.202 0.000 1.025 95 S CB -0.063 63.059 63.200 -0.129 0.000 0.897 95 S HN -0.101 nan 8.310 nan 0.000 0.508 96 S N 0.867 116.527 115.700 -0.066 0.000 2.523 96 S HA 0.296 4.766 4.470 0.000 0.000 0.217 96 S C 0.184 174.874 174.600 0.150 0.000 0.996 96 S CA -0.116 58.117 58.200 0.055 0.000 0.921 96 S CB 0.499 63.739 63.200 0.067 0.000 0.829 96 S HN 0.466 nan 8.310 nan 0.000 0.495 97 V N 2.111 122.169 119.914 0.240 0.000 2.284 97 V HA 0.455 4.575 4.120 0.000 0.000 0.274 97 V C 0.932 177.137 176.094 0.186 0.000 1.023 97 V CA -0.652 61.801 62.300 0.255 0.000 0.808 97 V CB 0.724 32.763 31.823 0.360 0.000 1.035 97 V HN 0.308 nan 8.190 nan 0.000 0.445 98 G N 2.641 111.511 108.800 0.117 0.000 3.295 98 G HA2 0.248 4.208 3.960 0.000 0.000 0.231 98 G HA3 0.248 4.208 3.960 0.000 0.000 0.231 98 G C 0.526 175.466 174.900 0.067 0.000 1.277 98 G CA 0.838 45.987 45.100 0.081 0.000 1.013 98 G HN 0.836 nan 8.290 nan 0.000 0.509 99 E N -1.671 118.569 120.200 0.067 0.000 2.324 99 E HA 0.134 4.484 4.350 0.000 0.000 0.279 99 E C 0.972 177.529 176.600 -0.071 0.000 1.081 99 E CA 0.308 56.704 56.400 -0.007 0.000 2.045 99 E CB -0.802 28.946 29.700 0.079 0.000 2.820 99 E HN 0.770 nan 8.360 nan 0.000 1.085 100 G N 2.654 111.460 108.800 0.010 0.000 2.269 100 G HA2 -0.246 3.714 3.960 0.000 0.000 0.237 100 G HA3 -0.246 3.714 3.960 0.000 0.000 0.237 100 G C -0.478 174.314 174.900 -0.181 0.000 0.761 100 G CA 0.797 45.870 45.100 -0.044 0.000 1.141 100 G HN 0.127 nan 8.290 nan 0.000 0.319 101 F N 0.360 120.152 119.950 -0.263 0.000 2.375 101 F HA 0.558 5.085 4.527 0.000 0.000 0.333 101 F C 0.816 176.273 175.800 -0.571 0.000 1.104 101 F CA -0.542 57.170 58.000 -0.480 0.000 1.149 101 F CB 1.991 40.526 39.000 -0.776 0.000 1.190 101 F HN 0.215 nan 8.300 nan 0.000 0.533 102 V N 2.985 122.549 119.914 -0.584 0.000 2.447 102 V HA 0.113 4.233 4.120 0.000 0.000 0.292 102 V C -0.863 174.915 176.094 -0.527 0.000 1.021 102 V CA -1.063 60.889 62.300 -0.580 0.000 0.850 102 V CB 1.503 32.820 31.823 -0.844 0.000 1.005 102 V HN 0.707 nan 8.190 nan 0.000 0.426 103 W N 4.771 125.936 121.300 -0.224 0.000 1.606 103 W HA 0.250 4.910 4.660 0.000 0.000 0.455 103 W C 0.001 176.428 176.519 -0.155 0.000 0.711 103 W CA -0.392 56.851 57.345 -0.171 0.000 1.876 103 W CB 0.819 30.212 29.460 -0.112 0.000 1.776 103 W HN 0.326 nan 8.180 nan 0.000 0.229 104 V N 3.172 123.067 119.914 -0.030 0.000 2.425 104 V HA -0.031 4.089 4.120 0.000 0.000 0.276 104 V C 0.485 176.632 176.094 0.089 0.000 1.017 104 V CA 0.546 62.871 62.300 0.043 0.000 1.062 104 V CB 0.334 32.199 31.823 0.070 0.000 0.997 104 V HN 0.162 nan 8.190 nan 0.000 0.476 105 K N 5.190 125.623 120.400 0.055 0.000 2.413 105 K HA 0.331 4.651 4.320 0.000 0.000 0.257 105 K C -1.098 175.405 176.600 -0.161 0.000 0.946 105 K CA -0.727 55.477 56.287 -0.138 0.000 0.823 105 K CB 1.429 33.721 32.500 -0.348 0.000 1.109 105 K HN 0.647 nan 8.250 nan 0.000 0.427 106 W N 5.639 126.775 121.300 -0.274 0.000 2.375 106 W HA 0.489 5.149 4.660 0.000 0.000 0.336 106 W C -1.576 174.767 176.519 -0.295 0.000 1.160 106 W CA -0.543 56.746 57.345 -0.094 0.000 1.266 106 W CB 0.544 30.027 29.460 0.038 0.000 1.195 106 W HN 0.409 nan 8.180 nan 0.000 0.599 107 F N 5.547 124.799 119.950 -1.163 0.000 2.551 107 F HA 0.508 5.035 4.527 0.000 0.000 0.316 107 F C -1.826 173.138 175.800 -1.393 0.000 1.089 107 F CA -2.425 54.961 58.000 -1.024 0.000 0.915 107 F CB 1.743 40.479 39.000 -0.441 0.000 1.186 107 F HN 0.096 nan 8.300 nan 0.000 0.456 108 P HA 0.208 nan 4.420 nan 0.000 0.284 108 P C -0.681 176.599 177.300 -0.033 0.000 1.258 108 P CA -0.382 62.508 63.100 -0.349 0.000 0.824 108 P CB 1.767 33.324 31.700 -0.238 0.000 1.038 109 V N 1.972 121.957 119.914 0.119 0.000 2.555 109 V HA 0.161 4.282 4.120 0.000 0.000 0.299 109 V C 1.841 177.951 176.094 0.027 0.000 1.012 109 V CA 2.142 64.517 62.300 0.126 0.000 1.180 109 V CB -1.031 30.825 31.823 0.056 0.000 0.887 109 V HN 1.126 nan 8.190 nan 0.000 0.476 110 G N 3.588 112.413 108.800 0.042 0.000 2.278 110 G HA2 -0.053 3.907 3.960 0.000 0.000 0.210 110 G HA3 -0.053 3.907 3.960 0.000 0.000 0.210 110 G C 0.494 175.382 174.900 -0.021 0.000 1.000 110 G CA 0.009 45.108 45.100 -0.002 0.000 0.635 110 G HN 1.568 nan 8.290 nan 0.000 0.495 111 A N 2.345 125.147 122.820 -0.031 0.000 2.565 111 A HA 0.540 4.860 4.320 0.000 0.000 0.237 111 A C -0.033 177.512 177.584 -0.065 0.000 1.053 111 A CA 0.463 52.482 52.037 -0.029 0.000 0.755 111 A CB -0.168 18.847 19.000 0.025 0.000 0.980 111 A HN 0.484 nan 8.150 nan 0.000 0.506 112 P HA 0.219 nan 4.420 nan 0.000 0.286 112 P C 0.382 177.596 177.300 -0.143 0.000 1.278 112 P CA 0.254 63.309 63.100 -0.074 0.000 0.785 112 P CB 0.515 32.189 31.700 -0.044 0.000 1.269 113 T N -2.574 111.903 114.554 -0.129 0.000 3.384 113 T HA 0.074 4.424 4.350 0.000 0.000 0.151 113 T C -0.127 174.506 174.700 -0.112 0.000 0.896 113 T CA -0.367 61.623 62.100 -0.182 0.000 0.896 113 T CB -0.700 68.043 68.868 -0.207 0.000 1.319 113 T HN 0.399 nan 8.240 nan 0.000 0.293 114 K N 2.992 123.341 120.400 -0.085 0.000 3.908 114 K HA -0.156 4.164 4.320 0.000 0.000 0.279 114 K C -1.202 175.371 176.600 -0.045 0.000 0.889 114 K CA 0.631 56.884 56.287 -0.057 0.000 0.974 114 K CB -0.744 31.731 32.500 -0.043 0.000 1.646 114 K HN 0.300 nan 8.250 nan 0.000 0.435 115 T N 3.429 117.957 114.554 -0.043 0.000 3.053 115 T HA 0.183 4.533 4.350 0.000 0.000 0.363 115 T C -0.181 174.503 174.700 -0.027 0.000 1.239 115 T CA -0.708 61.374 62.100 -0.031 0.000 1.071 115 T CB 1.229 70.086 68.868 -0.018 0.000 1.089 115 T HN 0.394 nan 8.240 nan 0.000 0.527 116 T N 1.551 116.091 114.554 -0.024 0.000 2.888 116 T HA 0.361 4.711 4.350 0.000 0.000 0.283 116 T C 0.198 174.887 174.700 -0.019 0.000 1.013 116 T CA -0.963 61.125 62.100 -0.019 0.000 0.938 116 T CB 0.673 69.533 68.868 -0.015 0.000 1.298 116 T HN 0.368 nan 8.240 nan 0.000 0.580 117 D N -0.195 120.198 120.400 -0.012 0.000 2.344 117 D HA 0.531 5.171 4.640 0.000 0.000 0.244 117 D C 0.438 176.754 176.300 0.026 0.000 1.134 117 D CA -0.128 53.871 54.000 -0.002 0.000 0.930 117 D CB 1.394 42.191 40.800 -0.005 0.000 1.175 117 D HN 0.644 nan 8.370 nan 0.000 0.437 118 A N 0.883 123.748 122.820 0.075 0.000 2.558 118 A HA 0.024 4.344 4.320 0.000 0.000 0.153 118 A C -0.277 177.494 177.584 0.311 0.000 1.751 118 A CA -0.446 51.681 52.037 0.150 0.000 1.222 118 A CB -0.030 19.066 19.000 0.160 0.000 1.413 118 A HN 0.565 nan 8.150 nan 0.000 0.398 119 W N 0.667 121.894 121.300 -0.122 0.000 2.578 119 W HA 0.666 5.326 4.660 0.000 0.000 0.364 119 W C -0.371 176.080 176.519 -0.112 0.000 1.144 119 W CA -0.351 56.916 57.345 -0.130 0.000 1.242 119 W CB 1.475 30.820 29.460 -0.191 0.000 1.382 119 W HN 0.358 nan 8.180 nan 0.000 0.625 120 Q N 2.948 122.610 119.800 -0.231 0.000 2.518 120 Q HA 0.126 4.466 4.340 0.000 0.000 0.254 120 Q C -2.322 173.544 176.000 -0.224 0.000 0.962 120 Q CA -0.639 55.063 55.803 -0.168 0.000 0.982 120 Q CB 1.688 30.322 28.738 -0.174 0.000 1.516 120 Q HN 0.458 nan 8.270 nan 0.000 0.426 121 L N 3.861 125.030 121.223 -0.090 0.000 2.262 121 L HA 0.529 4.869 4.340 0.000 0.000 0.288 121 L C -0.850 175.983 176.870 -0.062 0.000 1.035 121 L CA 0.059 54.861 54.840 -0.064 0.000 0.820 121 L CB 1.299 43.363 42.059 0.007 0.000 1.204 121 L HN 0.878 nan 8.230 nan 0.000 0.424 122 E N 3.305 123.457 120.200 -0.080 0.000 2.200 122 E HA 0.590 4.940 4.350 0.000 0.000 0.283 122 E C -0.241 176.336 176.600 -0.039 0.000 1.015 122 E CA -0.308 56.055 56.400 -0.063 0.000 0.819 122 E CB 1.239 30.891 29.700 -0.080 0.000 1.081 122 E HN 0.857 nan 8.360 nan 0.000 0.397 123 G N 2.072 110.856 108.800 -0.026 0.000 2.460 123 G HA2 0.433 4.393 3.960 0.000 0.000 0.299 123 G HA3 0.433 4.393 3.960 0.000 0.000 0.299 123 G C 0.454 175.349 174.900 -0.008 0.000 1.592 123 G CA -0.023 45.068 45.100 -0.015 0.000 1.008 123 G HN 0.799 nan 8.290 nan 0.000 0.513 124 G N -0.078 108.716 108.800 -0.010 0.000 2.220 124 G HA2 0.342 4.302 3.960 0.000 0.000 0.269 124 G HA3 0.342 4.302 3.960 0.000 0.000 0.269 124 G C 1.310 176.206 174.900 -0.006 0.000 0.977 124 G CA 1.216 46.313 45.100 -0.006 0.000 0.634 124 G HN 2.756 nan 8.290 nan 0.000 0.539 125 G N -1.851 106.944 108.800 -0.009 0.000 2.359 125 G HA2 0.422 4.382 3.960 0.000 0.000 0.303 125 G HA3 0.422 4.382 3.960 0.000 0.000 0.303 125 G C 0.157 175.053 174.900 -0.007 0.000 1.293 125 G CA 0.566 45.661 45.100 -0.008 0.000 0.964 125 G HN 1.417 nan 8.290 nan 0.000 0.531 126 N N -0.878 117.819 118.700 -0.005 0.000 3.268 126 N HA -0.282 4.458 4.740 0.000 0.000 0.220 126 N C 1.034 176.541 175.510 -0.006 0.000 0.158 126 N CA 4.031 57.080 53.050 -0.001 0.000 3.693 126 N CB -1.507 36.985 38.487 0.007 0.000 1.061 126 N HN 2.712 nan 8.380 nan 0.000 0.266 127 S N -1.954 113.741 115.700 -0.009 0.000 3.314 127 S HA -0.165 4.305 4.470 0.000 0.000 0.833 127 S C -0.428 174.168 174.600 -0.007 0.000 1.013 127 S CA 0.293 58.483 58.200 -0.017 0.000 1.246 127 S CB -1.216 61.962 63.200 -0.036 0.000 1.104 127 S HN 1.218 nan 8.310 nan 0.000 0.378 128 V N 4.857 124.775 119.914 0.006 0.000 2.370 128 V HA 0.590 4.710 4.120 0.000 0.000 0.283 128 V C 0.665 176.775 176.094 0.026 0.000 1.023 128 V CA -0.897 61.418 62.300 0.026 0.000 0.857 128 V CB 1.415 33.270 31.823 0.054 0.000 0.985 128 V HN 0.953 nan 8.190 nan 0.000 0.443 129 R N 5.491 125.998 120.500 0.012 0.000 2.679 129 R HA 0.463 4.803 4.340 0.000 0.000 0.269 129 R C -0.150 176.134 176.300 -0.027 0.000 1.076 129 R CA -0.126 55.972 56.100 -0.003 0.000 1.160 129 R CB 1.176 31.468 30.300 -0.013 0.000 1.054 129 R HN 0.866 nan 8.270 nan 0.000 0.507 130 I N -0.591 119.931 120.570 -0.081 0.000 2.785 130 I HA 0.224 4.394 4.170 0.000 0.000 0.302 130 I C -0.391 175.576 176.117 -0.250 0.000 1.069 130 I CA -1.001 60.096 61.300 -0.338 0.000 1.045 130 I CB 2.343 39.916 38.000 -0.712 0.000 1.236 130 I HN 0.189 nan 8.210 nan 0.000 0.429 131 Q N 3.853 123.464 119.800 -0.315 0.000 2.337 131 Q HA 0.010 4.350 4.340 0.000 0.000 0.270 131 Q C 0.506 176.386 176.000 -0.200 0.000 1.002 131 Q CA 0.478 56.169 55.803 -0.187 0.000 0.888 131 Q CB 1.551 30.206 28.738 -0.138 0.000 1.222 131 Q HN 0.861 nan 8.270 nan 0.000 0.400 132 Q N 3.242 122.978 119.800 -0.108 0.000 1.935 132 Q HA -0.196 4.144 4.340 0.000 0.000 0.212 132 Q C 1.422 177.318 176.000 -0.173 0.000 1.008 132 Q CA 1.845 57.583 55.803 -0.109 0.000 0.868 132 Q CB -0.185 28.529 28.738 -0.040 0.000 0.946 132 Q HN 0.748 nan 8.270 nan 0.000 0.418 133 L N 0.181 121.347 121.223 -0.094 0.000 2.549 133 L HA -0.094 4.246 4.340 0.000 0.000 0.230 133 L C 2.205 179.004 176.870 -0.119 0.000 1.162 133 L CA 0.451 55.257 54.840 -0.058 0.000 0.834 133 L CB -0.438 41.687 42.059 0.109 0.000 0.947 133 L HN 0.474 nan 8.230 nan 0.000 0.452 134 A N -0.093 122.609 122.820 -0.195 0.000 1.898 134 A HA -0.070 4.250 4.320 0.000 0.000 0.216 134 A C 1.448 178.774 177.584 -0.430 0.000 1.181 134 A CA 1.001 52.869 52.037 -0.281 0.000 0.620 134 A CB -0.779 18.008 19.000 -0.354 0.000 0.819 134 A HN 0.236 nan 8.150 nan 0.000 0.442 135 V N -2.354 117.215 119.914 -0.573 0.000 4.082 135 V HA 0.325 4.445 4.120 0.000 0.000 0.299 135 V C 0.667 176.545 176.094 -0.359 0.000 1.089 135 V CA -0.752 61.190 62.300 -0.596 0.000 1.204 135 V CB -0.657 30.686 31.823 -0.800 0.000 1.149 135 V HN 0.959 nan 8.190 nan 0.000 0.482 136 A N 0.234 122.883 122.820 -0.285 0.000 2.279 136 A HA 0.927 5.247 4.320 0.000 0.000 0.303 136 A C 0.661 178.128 177.584 -0.195 0.000 1.108 136 A CA 0.235 52.167 52.037 -0.176 0.000 0.830 136 A CB 0.807 19.758 19.000 -0.082 0.000 1.106 136 A HN 2.439 nan 8.150 nan 0.000 0.493 137 G N -0.782 107.927 108.800 -0.152 0.000 2.601 137 G HA2 0.276 4.236 3.960 0.000 0.000 0.080 137 G HA3 0.276 4.236 3.960 0.000 0.000 0.080 137 G C 0.536 175.369 174.900 -0.112 0.000 1.046 137 G CA 0.311 45.331 45.100 -0.133 0.000 1.143 137 G HN 0.468 nan 8.290 nan 0.000 0.507 138 M N 1.737 121.270 119.600 -0.112 0.000 2.082 138 M HA 0.087 4.567 4.480 0.000 0.000 0.258 138 M C 1.779 178.018 176.300 -0.103 0.000 1.071 138 M CA 2.132 57.376 55.300 -0.093 0.000 1.103 138 M CB -0.496 32.051 32.600 -0.089 0.000 1.307 138 M HN 0.586 nan 8.290 nan 0.000 0.409 139 S N -0.262 115.338 115.700 -0.168 0.000 2.434 139 S HA 0.483 4.953 4.470 0.000 0.000 0.318 139 S C -2.526 171.952 174.600 -0.205 0.000 1.062 139 S CA -1.784 56.288 58.200 -0.214 0.000 1.116 139 S CB 0.073 63.027 63.200 -0.411 0.000 0.977 139 S HN 0.052 nan 8.310 nan 0.000 0.480 140 P HA -0.125 nan 4.420 nan 0.000 0.246 140 P C -0.254 176.928 177.300 -0.197 0.000 1.092 140 P CA 1.062 64.068 63.100 -0.156 0.000 0.795 140 P CB -0.306 31.276 31.700 -0.196 0.000 0.700 141 T N 2.284 116.757 114.554 -0.136 0.000 2.943 141 T HA 0.563 4.913 4.350 0.000 0.000 0.284 141 T C -0.054 174.630 174.700 -0.027 0.000 1.015 141 T CA -0.542 61.521 62.100 -0.062 0.000 1.042 141 T CB 1.198 70.075 68.868 0.015 0.000 1.055 141 T HN -0.030 nan 8.240 nan 0.000 0.500 142 V N 2.074 122.002 119.914 0.024 0.000 2.569 142 V HA 0.403 4.523 4.120 0.000 0.000 0.301 142 V C -0.685 175.376 176.094 -0.054 0.000 1.044 142 V CA -0.846 61.483 62.300 0.049 0.000 0.874 142 V CB 1.891 33.833 31.823 0.198 0.000 1.002 142 V HN 0.706 nan 8.190 nan 0.000 0.424 143 V N 6.401 126.287 119.914 -0.046 0.000 2.334 143 V HA 0.576 4.696 4.120 0.000 0.000 0.281 143 V C -0.424 175.650 176.094 -0.033 0.000 1.016 143 V CA -0.429 61.773 62.300 -0.164 0.000 0.832 143 V CB 0.870 32.608 31.823 -0.141 0.000 0.999 143 V HN 0.776 nan 8.190 nan 0.000 0.439 144 F N 2.473 122.313 119.950 -0.182 0.000 2.551 144 F HA 0.761 5.288 4.527 0.000 0.000 0.316 144 F C -0.179 175.413 175.800 -0.346 0.000 1.089 144 F CA -1.210 56.661 58.000 -0.216 0.000 0.915 144 F CB 1.486 40.405 39.000 -0.135 0.000 1.186 144 F HN 0.182 nan 8.300 nan 0.000 0.456 145 K N 3.440 123.804 120.400 -0.059 0.000 2.154 145 K HA 0.445 4.765 4.320 0.000 0.000 0.264 145 K C -0.156 176.435 176.600 -0.014 0.000 1.008 145 K CA -0.628 55.523 56.287 -0.226 0.000 0.937 145 K CB 1.910 34.208 32.500 -0.338 0.000 1.002 145 K HN 0.750 nan 8.250 nan 0.000 0.469 146 I N 1.892 122.449 120.570 -0.023 0.000 3.626 146 I HA 0.196 4.366 4.170 0.000 0.000 0.345 146 I C -0.426 175.783 176.117 0.153 0.000 1.502 146 I CA -0.196 61.155 61.300 0.085 0.000 1.135 146 I CB 0.483 38.512 38.000 0.048 0.000 1.456 146 I HN 0.437 nan 8.210 nan 0.000 0.460 147 A N 0.537 123.398 122.820 0.069 0.000 2.466 147 A HA 0.620 4.940 4.320 0.000 0.000 0.284 147 A C 0.694 178.294 177.584 0.027 0.000 1.049 147 A CA 0.154 52.237 52.037 0.078 0.000 0.760 147 A CB 1.052 20.084 19.000 0.053 0.000 1.274 147 A HN 0.610 nan 8.150 nan 0.000 0.412 148 G N 1.322 110.142 108.800 0.034 0.000 2.284 148 G HA2 -0.223 3.737 3.960 0.000 0.000 0.261 148 G HA3 -0.223 3.737 3.960 0.000 0.000 0.261 148 G C 0.896 175.793 174.900 -0.005 0.000 0.997 148 G CA 0.871 45.975 45.100 0.007 0.000 0.621 148 G HN 1.939 nan 8.290 nan 0.000 0.534 149 S N 0.938 116.633 115.700 -0.009 0.000 2.457 149 S HA 0.337 4.807 4.470 0.000 0.000 0.294 149 S C 1.696 176.274 174.600 -0.036 0.000 1.201 149 S CA 0.209 58.385 58.200 -0.039 0.000 1.112 149 S CB 0.139 63.295 63.200 -0.073 0.000 1.018 149 S HN 0.451 nan 8.310 nan 0.000 0.511 150 R N 2.742 123.219 120.500 -0.038 0.000 2.425 150 R HA 0.008 4.348 4.340 0.000 0.000 0.206 150 R C 0.173 176.443 176.300 -0.050 0.000 1.117 150 R CA 0.477 56.556 56.100 -0.035 0.000 1.098 150 R CB -0.570 29.712 30.300 -0.030 0.000 0.843 150 R HN 0.533 nan 8.270 nan 0.000 0.480 151 S N -1.884 113.769 115.700 -0.078 0.000 2.288 151 S HA 0.033 4.503 4.470 0.000 0.000 0.214 151 S C -0.435 174.041 174.600 -0.206 0.000 0.720 151 S CA -0.994 57.137 58.200 -0.115 0.000 0.934 151 S CB 0.012 63.146 63.200 -0.110 0.000 1.349 151 S HN 0.214 nan 8.310 nan 0.000 0.382 152 Q N 1.601 121.287 119.800 -0.189 0.000 2.294 152 Q HA 0.400 4.740 4.340 0.000 0.000 0.207 152 Q C 0.630 176.242 176.000 -0.647 0.000 0.887 152 Q CA 0.628 56.251 55.803 -0.300 0.000 0.987 152 Q CB -0.315 28.420 28.738 -0.005 0.000 1.101 152 Q HN 0.833 nan 8.270 nan 0.000 0.447 153 A N -0.379 122.031 122.820 -0.682 0.000 2.435 153 A HA 0.728 5.048 4.320 0.000 0.000 0.296 153 A C -0.116 177.082 177.584 -0.643 0.000 1.147 153 A CA -0.709 50.920 52.037 -0.680 0.000 0.775 153 A CB 0.967 19.767 19.000 -0.333 0.000 1.340 153 A HN 0.481 nan 8.150 nan 0.000 0.427 154 C N -1.747 117.340 119.300 -0.354 0.000 4.334 154 C HA 1.037 5.497 4.460 0.000 0.000 0.217 154 C C 0.675 175.588 174.990 -0.129 0.000 3.698 154 C CA -0.358 58.603 59.018 -0.095 0.000 1.802 154 C CB 0.614 28.514 27.740 0.266 0.000 4.505 154 C HN 2.710 nan 8.230 nan 0.000 0.490 155 G N 0.022 108.736 108.800 -0.143 0.000 2.521 155 G HA2 0.547 4.507 3.960 0.000 0.000 0.589 155 G HA3 0.547 4.507 3.960 0.000 0.000 0.589 155 G C -1.292 173.535 174.900 -0.122 0.000 1.501 155 G CA -0.024 44.891 45.100 -0.307 0.000 0.887 155 G HN 2.102 nan 8.290 nan 0.000 0.654 156 F N -1.157 118.784 119.950 -0.015 0.000 3.169 156 F HA 0.896 5.423 4.527 0.000 0.000 0.325 156 F C -0.009 175.722 175.800 -0.116 0.000 1.175 156 F CA -1.185 56.783 58.000 -0.055 0.000 0.887 156 F CB 0.389 39.348 39.000 -0.069 0.000 1.457 156 F HN 0.592 nan 8.300 nan 0.000 0.496 157 S N -0.105 115.715 115.700 0.200 0.000 2.654 157 S HA 0.780 5.250 4.470 0.000 0.000 0.283 157 S C -0.970 173.581 174.600 -0.082 0.000 1.180 157 S CA -0.592 57.614 58.200 0.009 0.000 1.021 157 S CB 1.709 64.893 63.200 -0.028 0.000 1.018 157 S HN 0.569 nan 8.310 nan 0.000 0.532 158 V N 4.205 123.978 119.914 -0.234 0.000 2.722 158 V HA 0.264 4.384 4.120 0.000 0.000 0.260 158 V C -2.400 173.557 176.094 -0.229 0.000 0.941 158 V CA -1.373 60.618 62.300 -0.515 0.000 0.888 158 V CB 1.556 32.915 31.823 -0.773 0.000 1.059 158 V HN 0.679 nan 8.190 nan 0.000 0.486 159 P HA 0.021 nan 4.420 nan 0.000 0.269 159 P C -0.409 177.033 177.300 0.238 0.000 1.215 159 P CA -0.189 62.961 63.100 0.082 0.000 0.780 159 P CB 0.776 32.544 31.700 0.113 0.000 0.898 160 Y N 2.454 122.838 120.300 0.141 0.000 2.834 160 Y HA -0.109 4.441 4.550 0.000 0.000 0.355 160 Y C 1.693 177.775 175.900 0.303 0.000 1.287 160 Y CA 0.910 59.161 58.100 0.251 0.000 1.647 160 Y CB -0.425 38.050 38.460 0.023 0.000 1.221 160 Y HN 0.433 nan 8.280 nan 0.000 0.519 161 T N 0.730 115.344 114.554 0.100 0.000 2.623 161 T HA -0.102 4.248 4.350 0.000 0.000 0.254 161 T C 1.195 175.724 174.700 -0.286 0.000 1.075 161 T CA 0.568 62.688 62.100 0.033 0.000 1.177 161 T CB -0.906 68.126 68.868 0.273 0.000 0.869 161 T HN 0.640 nan 8.240 nan 0.000 0.403 162 S N 1.913 117.353 115.700 -0.434 0.000 2.777 162 S HA -0.127 4.343 4.470 0.000 0.000 0.333 162 S C 1.578 175.928 174.600 -0.416 0.000 1.226 162 S CA 0.493 58.421 58.200 -0.454 0.000 1.011 162 S CB -0.047 62.895 63.200 -0.429 0.000 0.697 162 S HN 0.522 nan 8.310 nan 0.000 0.481 163 M N 3.525 122.890 119.600 -0.392 0.000 2.132 163 M HA 0.015 4.495 4.480 0.000 0.000 0.263 163 M C 0.487 176.639 176.300 -0.247 0.000 1.065 163 M CA 0.554 55.630 55.300 -0.372 0.000 1.122 163 M CB -1.090 31.181 32.600 -0.547 0.000 1.365 163 M HN 0.647 nan 8.290 nan 0.000 0.411 164 W N 3.597 124.877 121.300 -0.033 0.000 2.343 164 W HA 0.033 4.693 4.660 0.000 0.000 0.337 164 W C 1.909 178.512 176.519 0.140 0.000 1.320 164 W CA -0.447 56.904 57.345 0.011 0.000 1.290 164 W CB 0.218 29.664 29.460 -0.024 0.000 1.206 164 W HN 0.330 nan 8.180 nan 0.000 0.565 165 R N 1.050 121.741 120.500 0.319 0.000 2.211 165 R HA -0.038 4.302 4.340 0.000 0.000 0.240 165 R C 0.214 176.622 176.300 0.180 0.000 1.144 165 R CA 0.813 57.022 56.100 0.181 0.000 0.992 165 R CB -0.439 29.879 30.300 0.030 0.000 0.869 165 R HN 0.365 nan 8.270 nan 0.000 0.462 166 V N -0.179 119.860 119.914 0.209 0.000 3.167 166 V HA 0.242 4.362 4.120 0.000 0.000 0.293 166 V C -1.335 174.855 176.094 0.161 0.000 1.379 166 V CA -0.972 61.416 62.300 0.146 0.000 1.019 166 V CB 2.616 34.346 31.823 -0.156 0.000 1.115 166 V HN -0.082 nan 8.190 nan 0.000 0.442 167 V N 7.377 127.394 119.914 0.172 0.000 2.408 167 V HA 0.393 4.513 4.120 0.000 0.000 0.267 167 V C -2.095 173.955 176.094 -0.074 0.000 1.047 167 V CA -1.199 61.130 62.300 0.049 0.000 0.937 167 V CB 1.711 33.542 31.823 0.014 0.000 0.999 167 V HN 0.772 nan 8.190 nan 0.000 0.472 168 P HA 0.224 nan 4.420 nan 0.000 0.287 168 P C 0.625 177.811 177.300 -0.190 0.000 1.281 168 P CA -0.064 63.085 63.100 0.081 0.000 0.781 168 P CB 2.150 33.864 31.700 0.023 0.000 0.903 169 V N 4.461 124.202 119.914 -0.287 0.000 2.232 169 V HA -0.073 4.047 4.120 0.000 0.000 0.239 169 V C 1.145 177.115 176.094 -0.206 0.000 1.040 169 V CA 1.377 63.396 62.300 -0.467 0.000 0.996 169 V CB -0.935 30.453 31.823 -0.725 0.000 0.638 169 V HN 0.408 nan 8.190 nan 0.000 0.453 170 F N -0.284 119.642 119.950 -0.039 0.000 2.371 170 F HA 0.419 4.946 4.527 0.000 0.000 0.363 170 F C -0.307 175.516 175.800 0.039 0.000 1.122 170 F CA -0.493 57.515 58.000 0.013 0.000 1.129 170 F CB 0.513 39.500 39.000 -0.021 0.000 1.173 170 F HN 0.119 nan 8.300 nan 0.000 0.489 171 Y N 3.638 123.982 120.300 0.073 0.000 2.342 171 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 171 Y C -0.495 175.272 175.900 -0.222 0.000 1.067 171 Y CA -1.014 57.024 58.100 -0.102 0.000 1.128 171 Y CB 1.178 39.526 38.460 -0.187 0.000 1.200 171 Y HN 0.493 nan 8.280 nan 0.000 0.464 172 N N 3.552 121.910 118.700 -0.570 0.000 2.564 172 N HA 0.599 5.339 4.740 0.000 0.000 0.248 172 N C -0.238 174.714 175.510 -0.930 0.000 0.986 172 N CA 0.635 53.292 53.050 -0.655 0.000 0.921 172 N CB 0.961 39.240 38.487 -0.346 0.000 1.136 172 N HN 0.988 nan 8.380 nan 0.000 0.509 173 G N 1.643 109.759 108.800 -1.140 0.000 2.530 173 G HA2 0.083 4.043 3.960 0.000 0.000 0.081 173 G HA3 0.083 4.043 3.960 0.000 0.000 0.081 173 G C -1.880 172.495 174.900 -0.874 0.000 1.062 173 G CA -0.589 43.992 45.100 -0.864 0.000 1.108 173 G HN 0.296 nan 8.290 nan 0.000 0.466 174 W N -0.915 120.424 121.300 0.064 0.000 2.989 174 W HA 0.549 5.209 4.660 0.000 0.000 0.344 174 W C 0.826 177.452 176.519 0.178 0.000 1.233 174 W CA 0.004 57.426 57.345 0.130 0.000 1.187 174 W CB 1.137 30.663 29.460 0.109 0.000 1.443 174 W HN 1.026 nan 8.180 nan 0.000 0.573 175 G N 0.349 109.394 108.800 0.409 0.000 2.595 175 G HA2 0.421 4.381 3.960 0.000 0.000 0.213 175 G HA3 0.421 4.381 3.960 0.000 0.000 0.213 175 G C -0.093 174.944 174.900 0.229 0.000 1.141 175 G CA 0.955 46.114 45.100 0.098 0.000 0.806 175 G HN 0.452 nan 8.290 nan 0.000 0.530 176 A N -0.649 122.385 122.820 0.356 0.000 2.556 176 A HA 0.713 5.033 4.320 0.000 0.000 0.294 176 A C -2.325 175.352 177.584 0.154 0.000 1.091 176 A CA -1.109 51.082 52.037 0.256 0.000 0.704 176 A CB 1.020 20.196 19.000 0.295 0.000 1.300 176 A HN -0.094 nan 8.150 nan 0.000 0.406 177 P HA -0.051 nan 4.420 nan 0.000 0.234 177 P C 0.339 177.623 177.300 -0.027 0.000 1.162 177 P CA 1.547 64.672 63.100 0.041 0.000 0.759 177 P CB -0.119 31.606 31.700 0.041 0.000 0.813 178 T N -2.236 112.303 114.554 -0.025 0.000 3.471 178 T HA 0.254 4.604 4.350 0.000 0.000 0.355 178 T C 0.131 174.711 174.700 -0.200 0.000 1.775 178 T CA -0.852 61.197 62.100 -0.085 0.000 1.305 178 T CB -0.414 68.433 68.868 -0.035 0.000 1.171 178 T HN -0.013 nan 8.240 nan 0.000 0.776 179 K N 2.827 122.971 120.400 -0.425 0.000 2.036 179 K HA 0.019 4.339 4.320 0.000 0.000 0.246 179 K C 0.336 176.546 176.600 -0.650 0.000 1.148 179 K CA 0.594 56.248 56.287 -1.056 0.000 1.200 179 K CB -0.021 31.710 32.500 -1.283 0.000 0.964 179 K HN 0.646 nan 8.250 nan 0.000 0.364 180 E N 1.788 121.771 120.200 -0.361 0.000 2.256 180 E HA 0.178 4.528 4.350 0.000 0.000 0.267 180 E C -0.665 176.010 176.600 0.124 0.000 0.892 180 E CA -0.981 55.370 56.400 -0.083 0.000 0.775 180 E CB 1.728 31.414 29.700 -0.024 0.000 1.207 180 E HN 0.171 nan 8.360 nan 0.000 0.420 181 K N 1.515 121.999 120.400 0.141 0.000 2.307 181 K HA 0.165 4.485 4.320 0.000 0.000 0.285 181 K C -0.036 176.676 176.600 0.187 0.000 1.073 181 K CA 0.541 56.954 56.287 0.210 0.000 0.996 181 K CB 0.505 33.082 32.500 0.128 0.000 0.994 181 K HN 0.672 nan 8.250 nan 0.000 0.452 182 A N 1.640 124.628 122.820 0.280 0.000 3.568 182 A HA -0.178 4.142 4.320 0.000 0.000 0.199 182 A C 1.350 179.161 177.584 0.379 0.000 1.298 182 A CA 0.281 52.459 52.037 0.235 0.000 1.176 182 A CB -1.075 17.985 19.000 0.100 0.000 0.812 182 A HN 0.580 nan 8.150 nan 0.000 0.391 183 T N -1.551 113.271 114.554 0.447 0.000 3.227 183 T HA 0.085 4.435 4.350 0.000 0.000 0.257 183 T C 1.258 176.411 174.700 0.756 0.000 1.162 183 T CA 1.511 64.016 62.100 0.676 0.000 1.051 183 T CB -0.597 68.641 68.868 0.615 0.000 0.953 183 T HN 0.630 nan 8.240 nan 0.000 0.535 184 Y N 2.731 123.381 120.300 0.583 0.000 2.118 184 Y HA -0.000 4.550 4.550 0.000 0.000 0.260 184 Y C 1.953 177.993 175.900 0.233 0.000 1.087 184 Y CA 1.531 59.795 58.100 0.274 0.000 1.075 184 Y CB -0.322 38.226 38.460 0.145 0.000 0.995 184 Y HN 0.144 nan 8.280 nan 0.000 0.475 185 N N 0.158 119.166 118.700 0.514 0.000 2.441 185 N HA -0.050 4.690 4.740 0.000 0.000 0.225 185 N C 0.444 176.159 175.510 0.342 0.000 1.208 185 N CA 0.126 53.410 53.050 0.390 0.000 0.847 185 N CB -0.492 38.251 38.487 0.426 0.000 1.121 185 N HN 0.587 nan 8.380 nan 0.000 0.479 186 W N 1.259 122.665 121.300 0.176 0.000 2.768 186 W HA 0.282 4.942 4.660 0.000 0.000 0.302 186 W C 0.398 176.911 176.519 -0.009 0.000 1.080 186 W CA 0.390 57.806 57.345 0.118 0.000 1.611 186 W CB -0.149 29.397 29.460 0.143 0.000 1.179 186 W HN -0.076 nan 8.180 nan 0.000 0.512 187 L N 2.532 123.215 121.223 -0.899 0.000 2.041 187 L HA -0.126 4.214 4.340 0.000 0.000 0.469 187 L C -2.540 173.336 176.870 -1.656 0.000 1.003 187 L CA 0.347 54.455 54.840 -1.220 0.000 1.241 187 L CB -1.077 40.256 42.059 -1.209 0.000 1.215 187 L HN 0.193 nan 8.230 nan 0.000 0.624 188 P HA 0.096 nan 4.420 nan 0.000 0.254 188 P C 0.857 177.965 177.300 -0.320 0.000 1.186 188 P CA 1.488 64.067 63.100 -0.869 0.000 0.868 188 P CB -0.182 31.327 31.700 -0.317 0.000 0.856 189 G N 3.512 112.181 108.800 -0.219 0.000 2.370 189 G HA2 -0.112 3.848 3.960 0.000 0.000 0.295 189 G HA3 -0.112 3.848 3.960 0.000 0.000 0.295 189 G C 0.536 175.187 174.900 -0.415 0.000 1.045 189 G CA -0.127 44.696 45.100 -0.462 0.000 1.199 189 G HN 0.796 nan 8.290 nan 0.000 0.513 190 A N 2.158 124.848 122.820 -0.217 0.000 3.117 190 A HA 0.602 4.922 4.320 0.000 0.000 0.255 190 A C 0.956 178.601 177.584 0.102 0.000 1.583 190 A CA 0.629 52.650 52.037 -0.026 0.000 1.234 190 A CB -0.569 18.386 19.000 -0.076 0.000 1.076 190 A HN 1.302 nan 8.150 nan 0.000 0.653 191 H N -4.549 114.602 119.070 0.136 0.000 3.199 191 H HA 0.492 5.048 4.556 0.000 0.000 0.292 191 H C -0.664 174.617 175.328 -0.079 0.000 1.600 191 H CA -0.868 55.218 56.048 0.063 0.000 1.235 191 H CB 0.731 30.622 29.762 0.215 0.000 1.839 191 H HN 0.045 nan 8.280 nan 0.000 0.623 192 F N -0.091 120.269 119.950 0.683 0.000 2.678 192 F HA 0.384 4.911 4.527 0.000 0.000 0.305 192 F C 1.297 177.456 175.800 0.599 0.000 1.090 192 F CA 0.666 59.003 58.000 0.561 0.000 1.272 192 F CB 1.320 40.623 39.000 0.504 0.000 1.060 192 F HN 1.015 nan 8.300 nan 0.000 0.576 193 G N 0.299 109.482 108.800 0.637 0.000 2.265 193 G HA2 0.164 4.125 3.960 0.000 0.000 0.246 193 G HA3 0.164 4.125 3.960 0.000 0.000 0.246 193 G C -0.896 174.139 174.900 0.224 0.000 1.299 193 G CA -0.440 44.940 45.100 0.466 0.000 1.117 193 G HN 0.314 nan 8.290 nan 0.000 0.485 194 S N -1.171 114.687 115.700 0.263 0.000 2.851 194 S HA 0.917 5.387 4.470 0.000 0.000 0.313 194 S C -0.686 174.206 174.600 0.487 0.000 1.163 194 S CA -0.144 58.204 58.200 0.247 0.000 0.850 194 S CB 1.990 65.185 63.200 -0.008 0.000 1.245 194 S HN 2.008 nan 8.310 nan 0.000 0.558 195 I N -1.129 119.720 120.570 0.465 0.000 2.771 195 I HA 0.502 4.673 4.170 0.000 0.000 0.291 195 I C -1.770 174.602 176.117 0.424 0.000 1.527 195 I CA -0.821 60.767 61.300 0.479 0.000 1.024 195 I CB 1.850 40.066 38.000 0.360 0.000 1.388 195 I HN 0.668 nan 8.210 nan 0.000 0.447 196 L N 5.642 127.121 121.223 0.427 0.000 2.372 196 L HA 0.648 4.988 4.340 0.000 0.000 0.274 196 L C -1.623 175.361 176.870 0.191 0.000 0.988 196 L CA -0.727 54.304 54.840 0.319 0.000 0.833 196 L CB 1.798 44.109 42.059 0.420 0.000 1.236 196 L HN 0.614 nan 8.230 nan 0.000 0.410 197 L N 4.327 125.629 121.223 0.132 0.000 2.287 197 L HA 0.563 4.903 4.340 0.000 0.000 0.287 197 L C -0.028 176.886 176.870 0.073 0.000 1.022 197 L CA -0.025 54.856 54.840 0.068 0.000 0.814 197 L CB 1.884 43.955 42.059 0.020 0.000 1.217 197 L HN 0.479 nan 8.230 nan 0.000 0.420 198 T N 1.678 116.292 114.554 0.099 0.000 2.912 198 T HA 0.746 5.096 4.350 0.000 0.000 0.299 198 T C -1.126 173.679 174.700 0.174 0.000 1.052 198 T CA -0.355 61.825 62.100 0.134 0.000 0.996 198 T CB 1.555 70.510 68.868 0.144 0.000 1.070 198 T HN 0.598 nan 8.240 nan 0.000 0.465 199 S N 2.062 117.835 115.700 0.122 0.000 2.578 199 S HA 0.286 4.756 4.470 0.000 0.000 0.272 199 S C 0.131 174.780 174.600 0.082 0.000 1.145 199 S CA -0.168 58.075 58.200 0.071 0.000 0.835 199 S CB 1.409 64.541 63.200 -0.112 0.000 1.104 199 S HN 0.905 nan 8.310 nan 0.000 0.458 200 D N 1.945 122.400 120.400 0.092 0.000 2.403 200 D HA 0.041 4.681 4.640 0.000 0.000 0.227 200 D C 1.124 177.478 176.300 0.090 0.000 0.995 200 D CA 0.989 55.044 54.000 0.091 0.000 0.928 200 D CB -0.190 40.677 40.800 0.111 0.000 0.887 200 D HN 0.483 nan 8.370 nan 0.000 0.529 201 A N 0.634 123.496 122.820 0.070 0.000 2.712 201 A HA 0.203 4.523 4.320 0.000 0.000 0.211 201 A C 1.597 179.334 177.584 0.255 0.000 1.877 201 A CA 2.321 54.420 52.037 0.103 0.000 0.686 201 A CB -0.919 18.041 19.000 -0.066 0.000 1.308 201 A HN 0.624 nan 8.150 nan 0.000 0.498 202 H N -1.211 117.844 119.070 -0.025 0.000 4.923 202 H HA -0.239 4.317 4.556 0.000 0.000 0.073 202 H C -0.153 175.208 175.328 0.055 0.000 0.574 202 H CA 1.694 57.748 56.048 0.011 0.000 1.046 202 H CB -2.055 27.721 29.762 0.024 0.000 0.465 202 H HN 0.662 nan 8.280 nan 0.000 0.757 203 D N 1.235 121.559 120.400 -0.126 0.000 2.449 203 D HA 0.365 5.005 4.640 0.000 0.000 0.250 203 D C -0.058 176.293 176.300 0.086 0.000 1.050 203 D CA -0.092 53.828 54.000 -0.133 0.000 1.024 203 D CB 1.488 42.196 40.800 -0.154 0.000 1.218 203 D HN 0.661 nan 8.370 nan 0.000 0.566 204 K N -0.981 119.480 120.400 0.103 0.000 3.251 204 K HA 0.073 4.393 4.320 0.000 0.000 0.282 204 K C 0.019 176.692 176.600 0.121 0.000 1.201 204 K CA 0.720 57.135 56.287 0.213 0.000 0.827 204 K CB -1.942 30.772 32.500 0.357 0.000 1.286 204 K HN 1.061 nan 8.250 nan 0.000 0.503 205 G N -1.932 106.888 108.800 0.034 0.000 2.343 205 G HA2 0.417 4.377 3.960 0.000 0.000 0.298 205 G HA3 0.417 4.377 3.960 0.000 0.000 0.298 205 G C 0.060 175.061 174.900 0.169 0.000 1.644 205 G CA -0.361 44.615 45.100 -0.206 0.000 0.958 205 G HN 0.354 nan 8.290 nan 0.000 0.702 206 G N -1.365 107.368 108.800 -0.111 0.000 2.930 206 G HA2 0.511 4.471 3.960 0.000 0.000 0.209 206 G HA3 0.511 4.471 3.960 0.000 0.000 0.209 206 G C 0.734 175.680 174.900 0.077 0.000 2.018 206 G CA 1.230 46.322 45.100 -0.013 0.000 0.751 206 G HN 1.647 nan 8.290 nan 0.000 0.770 207 C N -4.248 114.918 119.300 -0.224 0.000 4.337 207 C HA 0.284 4.744 4.460 0.000 0.000 0.362 207 C C -1.028 173.848 174.990 -0.190 0.000 1.205 207 C CA -0.080 58.859 59.018 -0.132 0.000 2.077 207 C CB -1.044 26.686 27.740 -0.017 0.000 2.248 207 C HN 0.707 nan 8.230 nan 0.000 0.404 208 Y N 0.739 121.024 120.300 -0.026 0.000 2.932 208 Y HA -0.114 4.436 4.550 0.000 0.000 0.077 208 Y C 0.243 176.074 175.900 -0.115 0.000 2.140 208 Y CA -0.396 57.668 58.100 -0.060 0.000 1.062 208 Y CB -0.901 37.517 38.460 -0.069 0.000 1.733 208 Y HN 0.451 nan 8.280 nan 0.000 0.313 209 L N 2.971 124.212 121.223 0.030 0.000 2.444 209 L HA 0.395 4.735 4.340 0.000 0.000 0.251 209 L C 0.604 177.364 176.870 -0.183 0.000 1.247 209 L CA 0.683 55.452 54.840 -0.119 0.000 0.825 209 L CB 0.736 42.737 42.059 -0.096 0.000 1.129 209 L HN 0.659 nan 8.230 nan 0.000 0.527 210 R N 0.874 121.143 120.500 -0.386 0.000 2.690 210 R HA 0.404 4.744 4.340 0.000 0.000 0.269 210 R C -1.960 174.026 176.300 -0.522 0.000 1.037 210 R CA -0.746 55.131 56.100 -0.372 0.000 0.877 210 R CB 1.702 31.642 30.300 -0.601 0.000 1.255 210 R HN 0.388 nan 8.270 nan 0.000 0.467 211 Y N 0.149 120.202 120.300 -0.412 0.000 2.457 211 Y HA 0.453 5.003 4.550 0.000 0.000 0.343 211 Y C -0.259 175.265 175.900 -0.627 0.000 0.994 211 Y CA -0.931 56.814 58.100 -0.592 0.000 1.031 211 Y CB 2.194 40.066 38.460 -0.979 0.000 1.246 211 Y HN 0.403 nan 8.280 nan 0.000 0.449 212 R N 3.029 123.277 120.500 -0.421 0.000 2.388 212 R HA 0.516 4.856 4.340 0.000 0.000 0.314 212 R C -1.860 174.115 176.300 -0.542 0.000 0.959 212 R CA -0.366 55.425 56.100 -0.515 0.000 0.851 212 R CB 0.202 30.122 30.300 -0.633 0.000 1.168 212 R HN 0.652 nan 8.270 nan 0.000 0.472 213 F N 6.379 126.236 119.950 -0.155 0.000 2.759 213 F HA 0.299 4.826 4.527 0.000 0.000 0.322 213 F C -1.565 174.189 175.800 -0.078 0.000 1.199 213 F CA -2.031 55.928 58.000 -0.069 0.000 1.272 213 F CB 0.537 39.622 39.000 0.141 0.000 1.467 213 F HN 0.294 nan 8.300 nan 0.000 0.561 214 P HA -0.001 nan 4.420 nan 0.000 0.269 214 P C -0.030 177.275 177.300 0.008 0.000 1.209 214 P CA 0.157 63.252 63.100 -0.009 0.000 0.776 214 P CB 0.730 32.391 31.700 -0.066 0.000 0.876 215 R N -0.958 119.560 120.500 0.030 0.000 3.656 215 R HA -0.159 4.181 4.340 0.000 0.000 0.297 215 R C 0.158 176.468 176.300 0.017 0.000 1.166 215 R CA 0.490 56.621 56.100 0.051 0.000 0.799 215 R CB -2.309 28.050 30.300 0.098 0.000 1.285 215 R HN 0.722 nan 8.270 nan 0.000 0.477 216 A N 1.306 124.116 122.820 -0.018 0.000 2.522 216 A HA 0.244 4.564 4.320 0.000 0.000 0.256 216 A C 0.266 177.799 177.584 -0.086 0.000 1.086 216 A CA 0.167 52.108 52.037 -0.160 0.000 0.763 216 A CB 0.146 19.208 19.000 0.104 0.000 1.024 216 A HN 0.332 nan 8.150 nan 0.000 0.502 217 N N 2.525 121.120 118.700 -0.176 0.000 2.296 217 N HA 0.511 5.251 4.740 0.000 0.000 0.294 217 N C -1.207 174.238 175.510 -0.108 0.000 1.033 217 N CA -0.299 52.678 53.050 -0.121 0.000 0.839 217 N CB 1.813 40.282 38.487 -0.029 0.000 1.395 217 N HN 0.663 nan 8.380 nan 0.000 0.479 218 M N 2.146 121.629 119.600 -0.194 0.000 2.465 218 M HA 0.453 4.933 4.480 0.000 0.000 0.316 218 M C -1.474 174.628 176.300 -0.329 0.000 1.121 218 M CA -0.591 54.698 55.300 -0.017 0.000 0.934 218 M CB 1.878 34.551 32.600 0.123 0.000 1.692 218 M HN 0.485 nan 8.290 nan 0.000 0.444 219 Y N -0.915 119.447 120.300 0.103 0.000 2.605 219 Y HA 0.388 4.938 4.550 0.000 0.000 0.343 219 Y C 0.221 176.102 175.900 -0.031 0.000 1.036 219 Y CA -0.903 57.234 58.100 0.061 0.000 1.065 219 Y CB 1.652 40.198 38.460 0.143 0.000 1.288 219 Y HN 0.784 nan 8.280 nan 0.000 0.481 220 C N 2.903 122.290 119.300 0.145 0.000 2.386 220 C HA -0.127 4.333 4.460 0.000 0.000 0.233 220 C C -1.961 173.007 174.990 -0.035 0.000 1.136 220 C CA -1.466 57.554 59.018 0.004 0.000 2.793 220 C CB -2.467 25.199 27.740 -0.123 0.000 1.670 220 C HN 0.405 nan 8.230 nan 0.000 0.343 221 P HA 0.172 nan 4.420 nan 0.000 0.271 221 P C 0.194 177.481 177.300 -0.023 0.000 1.228 221 P CA 0.898 63.990 63.100 -0.014 0.000 0.797 221 P CB 0.627 32.325 31.700 -0.004 0.000 0.914 222 R N -0.677 119.816 120.500 -0.011 0.000 2.766 222 R HA 0.508 4.848 4.340 0.000 0.000 0.270 222 R C -2.514 173.792 176.300 0.010 0.000 1.035 222 R CA -1.749 54.354 56.100 0.005 0.000 0.911 222 R CB 0.577 30.896 30.300 0.031 0.000 1.243 222 R HN 0.302 nan 8.270 nan 0.000 0.460 223 P HA 0.276 nan 4.420 nan 0.000 0.274 223 P C -0.766 176.540 177.300 0.010 0.000 1.231 223 P CA -0.268 62.837 63.100 0.009 0.000 0.790 223 P CB 0.517 32.219 31.700 0.004 0.000 0.951 224 I N 3.641 124.211 120.570 0.000 0.000 2.307 224 I HA 0.233 4.403 4.170 0.000 0.000 0.289 224 I C -1.753 174.352 176.117 -0.020 0.000 1.021 224 I CA -2.185 59.107 61.300 -0.012 0.000 1.224 224 I CB 0.842 38.834 38.000 -0.013 0.000 1.376 224 I HN 0.189 nan 8.210 nan 0.000 0.470 225 P HA 0.130 nan 4.420 nan 0.000 0.263 225 P C -2.085 175.169 177.300 -0.077 0.000 1.247 225 P CA -0.903 62.167 63.100 -0.050 0.000 0.876 225 P CB 0.229 31.895 31.700 -0.057 0.000 0.928 226 P HA -0.393 nan 4.420 nan 0.000 0.235 226 P C 1.062 178.288 177.300 -0.123 0.000 1.116 226 P CA 3.475 66.564 63.100 -0.019 0.000 0.991 226 P CB -0.344 31.370 31.700 0.023 0.000 0.764 227 A N -5.473 117.220 122.820 -0.213 0.000 3.413 227 A HA -0.247 4.073 4.320 0.000 0.000 0.268 227 A C 0.390 177.601 177.584 -0.621 0.000 1.128 227 A CA 1.607 53.365 52.037 -0.465 0.000 1.062 227 A CB -2.410 16.183 19.000 -0.679 0.000 1.121 227 A HN 0.325 nan 8.150 nan 0.000 0.895 228 F N -0.245 119.737 119.950 0.053 0.000 2.591 228 F HA 0.523 5.050 4.527 0.000 0.000 0.309 228 F C 0.990 176.863 175.800 0.122 0.000 1.098 228 F CA -0.174 57.884 58.000 0.095 0.000 0.937 228 F CB 1.623 40.696 39.000 0.121 0.000 1.250 228 F HN 0.371 nan 8.300 nan 0.000 0.447 229 T N -0.309 114.446 114.554 0.336 0.000 2.616 229 T HA 0.110 4.460 4.350 0.000 0.000 0.327 229 T C 0.256 175.083 174.700 0.212 0.000 1.049 229 T CA -0.542 61.683 62.100 0.207 0.000 1.022 229 T CB 0.732 69.684 68.868 0.140 0.000 1.009 229 T HN 0.715 nan 8.240 nan 0.000 0.535 230 R N 1.091 121.646 120.500 0.091 0.000 2.500 230 R HA 0.444 4.784 4.340 0.000 0.000 0.275 230 R C -1.868 174.379 176.300 -0.089 0.000 1.051 230 R CA -1.814 54.304 56.100 0.030 0.000 1.088 230 R CB 0.629 30.936 30.300 0.011 0.000 1.063 230 R HN 0.657 nan 8.270 nan 0.000 0.511 231 P HA 0.266 nan 4.420 nan 0.000 0.341 231 P C -1.299 175.891 177.300 -0.184 0.000 1.368 231 P CA -0.365 62.526 63.100 -0.348 0.000 0.835 231 P CB 0.336 31.726 31.700 -0.516 0.000 2.010 232 A N -0.221 122.495 122.820 -0.173 0.000 2.292 232 A HA 0.308 4.628 4.320 0.000 0.000 0.319 232 A C 0.160 177.693 177.584 -0.085 0.000 1.206 232 A CA -0.518 51.456 52.037 -0.106 0.000 0.835 232 A CB -0.294 18.649 19.000 -0.095 0.000 1.164 232 A HN 0.358 nan 8.150 nan 0.000 0.505 233 D N 1.490 121.855 120.400 -0.059 0.000 2.429 233 D HA 0.021 4.661 4.640 0.000 0.000 0.233 233 D C 0.285 176.562 176.300 -0.039 0.000 1.202 233 D CA 0.896 54.870 54.000 -0.043 0.000 0.879 233 D CB 0.453 41.235 40.800 -0.030 0.000 1.212 233 D HN 0.589 nan 8.370 nan 0.000 0.465 234 K N -1.791 118.592 120.400 -0.029 0.000 3.376 234 K HA -0.185 4.135 4.320 0.000 0.000 0.326 234 K C 0.831 177.416 176.600 -0.024 0.000 0.744 234 K CA 1.888 58.162 56.287 -0.022 0.000 1.436 234 K CB -2.213 30.275 32.500 -0.021 0.000 1.298 234 K HN 0.734 nan 8.250 nan 0.000 0.463 235 T N -0.865 113.666 114.554 -0.039 0.000 2.910 235 T HA 0.670 5.020 4.350 0.000 0.000 0.279 235 T C 0.417 175.089 174.700 -0.047 0.000 0.989 235 T CA -0.845 61.230 62.100 -0.042 0.000 0.968 235 T CB 1.995 70.831 68.868 -0.054 0.000 1.135 235 T HN 0.181 nan 8.240 nan 0.000 0.562 236 R N 0.317 120.794 120.500 -0.039 0.000 2.560 236 R HA 0.381 4.721 4.340 0.000 0.000 0.270 236 R C -0.172 176.093 176.300 -0.058 0.000 1.074 236 R CA -0.720 55.370 56.100 -0.017 0.000 1.140 236 R CB 0.318 30.619 30.300 0.002 0.000 1.073 236 R HN 0.595 nan 8.270 nan 0.000 0.527 237 H N 1.639 120.632 119.070 -0.128 0.000 2.458 237 H HA 0.302 4.858 4.556 0.000 0.000 0.330 237 H C -0.845 174.281 175.328 -0.335 0.000 1.111 237 H CA -0.432 55.443 56.048 -0.287 0.000 1.245 237 H CB 1.059 30.622 29.762 -0.332 0.000 1.456 237 H HN 0.343 nan 8.280 nan 0.000 0.488 238 K N 5.563 125.857 120.400 -0.176 0.000 2.572 238 K HA 0.241 4.561 4.320 0.000 0.000 0.244 238 K C -1.134 175.326 176.600 -0.233 0.000 0.965 238 K CA -0.424 55.768 56.287 -0.159 0.000 0.943 238 K CB 0.942 33.402 32.500 -0.066 0.000 1.154 238 K HN 0.210 nan 8.250 nan 0.000 0.447 239 F N 3.257 123.143 119.950 -0.107 0.000 2.408 239 F HA 0.285 4.812 4.527 0.000 0.000 0.344 239 F C -1.589 174.163 175.800 -0.079 0.000 1.112 239 F CA -2.873 55.047 58.000 -0.134 0.000 1.096 239 F CB 0.490 39.359 39.000 -0.219 0.000 1.129 239 F HN 0.293 nan 8.300 nan 0.000 0.486 240 P HA 0.073 nan 4.420 nan 0.000 0.264 240 P C -0.223 177.110 177.300 0.056 0.000 1.236 240 P CA 0.070 63.211 63.100 0.069 0.000 0.811 240 P CB 0.293 32.020 31.700 0.045 0.000 0.840 241 T N 0.390 114.968 114.554 0.040 0.000 2.893 241 T HA 0.257 4.607 4.350 0.000 0.000 0.281 241 T C 1.437 176.141 174.700 0.006 0.000 1.027 241 T CA -0.680 61.428 62.100 0.014 0.000 0.953 241 T CB 0.568 69.439 68.868 0.006 0.000 1.434 241 T HN 0.131 nan 8.240 nan 0.000 0.597 242 N N 0.214 118.913 118.700 -0.003 0.000 2.080 242 N HA 0.001 4.741 4.740 0.000 0.000 0.189 242 N C 1.833 177.343 175.510 0.001 0.000 1.036 242 N CA 0.957 54.006 53.050 -0.003 0.000 0.846 242 N CB -0.524 37.958 38.487 -0.008 0.000 1.015 242 N HN 0.509 nan 8.380 nan 0.000 0.423 243 I N 0.828 121.398 120.570 0.000 0.000 2.323 243 I HA -0.235 3.935 4.170 0.000 0.000 0.159 243 I C 1.251 177.373 176.117 0.008 0.000 1.021 243 I CA 0.704 62.006 61.300 0.003 0.000 1.338 243 I CB -0.711 37.291 38.000 0.004 0.000 1.134 243 I HN 0.212 nan 8.210 nan 0.000 0.423 244 N N -0.597 118.110 118.700 0.012 0.000 2.126 244 N HA -0.274 4.466 4.740 0.000 0.000 0.153 244 N C 0.589 176.105 175.510 0.010 0.000 0.867 244 N CA 1.728 54.787 53.050 0.015 0.000 0.900 244 N CB -0.529 37.968 38.487 0.017 0.000 0.957 244 N HN 0.492 nan 8.380 nan 0.000 0.636 245 K N 0.448 120.853 120.400 0.008 0.000 2.267 245 K HA 0.143 4.463 4.320 0.000 0.000 0.213 245 K C 0.272 176.875 176.600 0.004 0.000 1.060 245 K CA 0.429 56.719 56.287 0.005 0.000 0.935 245 K CB -0.007 32.495 32.500 0.004 0.000 1.096 245 K HN 0.600 nan 8.250 nan 0.000 0.468 246 Q N 0.000 119.802 119.800 0.004 0.000 2.315 246 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 246 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 246 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481