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 1dy6_1_A DATA FIRST_RESID 24 DATA SEQUENCE NKSDAAAKQI KKLEEDFDGR IGVFAIDTGS GNTFXGYRSD ERFPLcSSFK DATA SEQUENCE GFLAAAVLER VQQKKLDINQ KVKYESRDLE YHSPITTKYK GSGMTLGDMA DATA SEQUENCE SAALQYSDNG ATNIIMEFLG GPEGMTKFMR SIGDNEFRLD RWELELNTAI DATA SEQUENCE PGDKRDTSTP KAVANSLNKL ALGNVLNAKV KAIYQNWLKG NTTGDARIRA DATA SEQUENCE SVPADWVVGD KTGScGAYGT ANDYAVIWPX KNRAPLIVSI YTTRKSKDDK DATA SEQUENCE HSDKTIAEAS RIAIQAID 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.515 175.510 0.009 0.000 1.280 24 N CA 0.000 53.061 53.050 0.018 0.000 0.885 24 N CB 0.000 38.491 38.487 0.007 0.000 1.341 25 K N 0.554 120.946 120.400 -0.013 0.000 2.370 25 K HA -0.223 4.069 4.320 -0.048 0.000 0.204 25 K C 2.359 178.909 176.600 -0.084 0.000 1.038 25 K CA 3.204 59.461 56.287 -0.050 0.000 0.936 25 K CB -1.650 30.818 32.500 -0.055 0.000 0.737 25 K HN 1.222 nan 8.250 nan 0.000 0.493 26 S N 0.190 115.883 115.700 -0.013 0.000 2.371 26 S HA -0.110 4.331 4.470 -0.048 0.000 0.221 26 S C 1.788 176.477 174.600 0.149 0.000 1.036 26 S CA 1.072 59.313 58.200 0.069 0.000 0.965 26 S CB -0.098 63.218 63.200 0.194 0.000 0.845 26 S HN 0.660 nan 8.310 nan 0.000 0.475 27 D N 1.499 121.968 120.400 0.115 0.000 2.178 27 D HA -0.023 4.588 4.640 -0.048 0.000 0.201 27 D C 2.127 178.475 176.300 0.080 0.000 0.980 27 D CA 1.175 55.247 54.000 0.120 0.000 0.842 27 D CB -0.205 40.645 40.800 0.082 0.000 0.948 27 D HN 0.546 nan 8.370 nan 0.000 0.472 28 A N 1.496 124.330 122.820 0.022 0.000 1.872 28 A HA 0.038 4.330 4.320 -0.048 0.000 0.214 28 A C 2.396 179.952 177.584 -0.046 0.000 1.187 28 A CA 1.675 53.705 52.037 -0.013 0.000 0.614 28 A CB -0.583 18.395 19.000 -0.037 0.000 0.826 28 A HN 0.218 nan 8.150 nan 0.000 0.442 29 A N -0.070 122.678 122.820 -0.121 0.000 1.940 29 A HA 0.125 4.417 4.320 -0.048 0.000 0.219 29 A C 2.437 179.977 177.584 -0.073 0.000 1.176 29 A CA 2.131 54.014 52.037 -0.257 0.000 0.631 29 A CB -0.894 17.676 19.000 -0.717 0.000 0.814 29 A HN 1.051 nan 8.150 nan 0.000 0.446 30 A N -0.938 121.986 122.820 0.173 0.000 1.968 30 A HA -0.027 4.265 4.320 -0.048 0.000 0.217 30 A C 2.041 179.687 177.584 0.104 0.000 1.169 30 A CA 1.975 54.200 52.037 0.313 0.000 0.638 30 A CB -0.273 19.017 19.000 0.482 0.000 0.812 30 A HN 0.383 nan 8.150 nan 0.000 0.446 31 K N 0.126 120.570 120.400 0.074 0.000 2.025 31 K HA -0.081 4.210 4.320 -0.048 0.000 0.207 31 K C 2.229 178.819 176.600 -0.017 0.000 1.049 31 K CA 1.693 58.006 56.287 0.044 0.000 0.933 31 K CB -0.314 32.207 32.500 0.034 0.000 0.714 31 K HN 0.649 nan 8.250 nan 0.000 0.438 32 Q N -0.119 119.650 119.800 -0.052 0.000 2.124 32 Q HA -0.121 4.191 4.340 -0.048 0.000 0.202 32 Q C 1.829 177.751 176.000 -0.129 0.000 0.977 32 Q CA 1.115 56.868 55.803 -0.083 0.000 0.850 32 Q CB -0.119 28.559 28.738 -0.101 0.000 0.901 32 Q HN 0.243 nan 8.270 nan 0.000 0.429 33 I N 1.019 121.463 120.570 -0.210 0.000 2.252 33 I HA -0.225 3.916 4.170 -0.048 0.000 0.245 33 I C 2.315 178.227 176.117 -0.341 0.000 1.102 33 I CA 1.285 62.367 61.300 -0.363 0.000 1.385 33 I CB -0.819 36.757 38.000 -0.707 0.000 1.064 33 I HN 0.232 nan 8.210 nan 0.000 0.414 34 K N 1.462 121.708 120.400 -0.258 0.000 2.063 34 K HA -0.242 4.049 4.320 -0.048 0.000 0.208 34 K C 2.202 178.826 176.600 0.040 0.000 1.048 34 K CA 1.635 57.929 56.287 0.012 0.000 0.928 34 K CB 0.020 32.604 32.500 0.140 0.000 0.713 34 K HN 0.096 nan 8.250 nan 0.000 0.442 35 K N 0.281 120.680 120.400 -0.001 0.000 2.097 35 K HA -0.127 4.164 4.320 -0.048 0.000 0.205 35 K C 2.050 178.654 176.600 0.007 0.000 1.050 35 K CA 0.844 57.139 56.287 0.013 0.000 0.938 35 K CB -0.065 32.431 32.500 -0.006 0.000 0.718 35 K HN 0.043 nan 8.250 nan 0.000 0.442 36 L N 2.020 123.213 121.223 -0.050 0.000 2.083 36 L HA -0.174 4.138 4.340 -0.048 0.000 0.209 36 L C 1.877 178.707 176.870 -0.067 0.000 1.083 36 L CA 1.840 56.616 54.840 -0.106 0.000 0.752 36 L CB -0.369 41.580 42.059 -0.184 0.000 0.899 36 L HN 0.335 nan 8.230 nan 0.000 0.433 37 E N -1.867 118.381 120.200 0.080 0.000 2.285 37 E HA -0.160 4.162 4.350 -0.048 0.000 0.194 37 E C 1.726 178.573 176.600 0.411 0.000 0.997 37 E CA 0.818 57.450 56.400 0.387 0.000 0.845 37 E CB -0.312 29.633 29.700 0.408 0.000 0.782 37 E HN 0.558 nan 8.360 nan 0.000 0.491 38 E N 1.312 121.651 120.200 0.231 0.000 2.046 38 E HA -0.159 4.162 4.350 -0.048 0.000 0.190 38 E C 1.582 178.295 176.600 0.187 0.000 0.982 38 E CA 1.179 57.685 56.400 0.177 0.000 0.800 38 E CB -0.004 29.766 29.700 0.115 0.000 0.756 38 E HN 0.236 nan 8.360 nan 0.000 0.449 39 D N 0.548 121.050 120.400 0.170 0.000 2.133 39 D HA -0.188 4.423 4.640 -0.048 0.000 0.195 39 D C 1.642 178.089 176.300 0.245 0.000 0.997 39 D CA 1.204 55.295 54.000 0.152 0.000 0.840 39 D CB -0.251 40.598 40.800 0.082 0.000 0.947 39 D HN 0.362 nan 8.370 nan 0.000 0.452 40 F N -0.637 119.338 119.950 0.041 0.000 2.695 40 F HA 0.255 4.752 4.527 -0.049 0.000 0.303 40 F C -0.300 175.534 175.800 0.057 0.000 1.091 40 F CA -0.490 57.537 58.000 0.046 0.000 1.300 40 F CB 0.316 39.345 39.000 0.049 0.000 1.071 40 F HN -0.298 nan 8.300 nan 0.000 0.578 41 D N 2.028 122.509 120.400 0.135 0.000 2.737 41 D HA -0.087 4.524 4.640 -0.048 0.000 0.238 41 D C 0.171 176.293 176.300 -0.297 0.000 1.157 41 D CA 0.966 54.944 54.000 -0.037 0.000 0.694 41 D CB -0.840 39.941 40.800 -0.032 0.000 1.021 41 D HN 0.749 nan 8.370 nan 0.000 0.420 42 G N 0.112 108.703 108.800 -0.347 0.000 3.058 42 G HA2 0.749 4.681 3.960 -0.048 0.000 0.282 42 G HA3 0.749 4.681 3.960 -0.048 0.000 0.282 42 G C -1.098 173.897 174.900 0.158 0.000 1.248 42 G CA -0.796 44.044 45.100 -0.432 0.000 0.822 42 G HN 0.260 nan 8.290 nan 0.000 0.579 43 R N -0.535 120.161 120.500 0.327 0.000 2.538 43 R HA 0.608 4.920 4.340 -0.048 0.000 0.292 43 R C -1.370 175.321 176.300 0.652 0.000 1.008 43 R CA -0.550 55.827 56.100 0.461 0.000 0.896 43 R CB 1.585 32.077 30.300 0.319 0.000 1.187 43 R HN 0.405 nan 8.270 nan 0.000 0.440 44 I N 2.572 123.495 120.570 0.587 0.000 2.433 44 I HA 0.458 4.599 4.170 -0.048 0.000 0.292 44 I C 0.274 176.636 176.117 0.408 0.000 1.001 44 I CA -0.873 60.670 61.300 0.405 0.000 1.119 44 I CB 2.279 40.413 38.000 0.222 0.000 1.289 44 I HN 0.698 nan 8.210 nan 0.000 0.438 45 G N 5.545 114.305 108.800 -0.068 0.000 2.487 45 G HA2 0.656 4.588 3.960 -0.048 0.000 0.314 45 G HA3 0.656 4.588 3.960 -0.048 0.000 0.314 45 G C -1.101 173.801 174.900 0.003 0.000 1.267 45 G CA -0.342 44.677 45.100 -0.134 0.000 0.937 45 G HN 0.339 nan 8.290 nan 0.000 0.481 46 V N 2.027 122.047 119.914 0.176 0.000 2.876 46 V HA 0.748 4.839 4.120 -0.048 0.000 0.312 46 V C -1.302 174.934 176.094 0.237 0.000 1.085 46 V CA -0.793 61.627 62.300 0.200 0.000 0.945 46 V CB 2.079 34.049 31.823 0.245 0.000 1.017 46 V HN 0.710 nan 8.190 nan 0.000 0.428 47 F N 2.589 122.592 119.950 0.088 0.000 2.651 47 F HA 0.764 5.269 4.527 -0.038 0.000 0.329 47 F C -0.266 175.601 175.800 0.111 0.000 1.186 47 F CA -0.260 57.776 58.000 0.059 0.000 1.046 47 F CB 1.445 40.464 39.000 0.031 0.000 1.296 47 F HN 0.668 nan 8.300 nan 0.000 0.497 48 A N 6.445 129.066 122.820 -0.331 0.000 2.401 48 A HA 0.932 5.224 4.320 -0.048 0.000 0.310 48 A C -1.466 175.961 177.584 -0.260 0.000 1.075 48 A CA -0.654 51.307 52.037 -0.126 0.000 0.746 48 A CB 1.323 20.331 19.000 0.012 0.000 1.277 48 A HN 0.635 nan 8.150 nan 0.000 0.425 49 I N 1.375 121.901 120.570 -0.073 0.000 2.499 49 I HA 0.258 4.399 4.170 -0.048 0.000 0.288 49 I C -1.317 174.786 176.117 -0.024 0.000 1.048 49 I CA -0.601 60.676 61.300 -0.039 0.000 1.062 49 I CB 2.309 40.349 38.000 0.067 0.000 1.238 49 I HN 0.631 nan 8.210 nan 0.000 0.426 50 D N 4.235 124.620 120.400 -0.025 0.000 2.428 50 D HA 0.106 4.718 4.640 -0.048 0.000 0.221 50 D C 1.343 177.630 176.300 -0.022 0.000 1.123 50 D CA -0.256 53.727 54.000 -0.028 0.000 0.869 50 D CB 1.221 42.009 40.800 -0.020 0.000 1.032 50 D HN 0.691 nan 8.370 nan 0.000 0.506 51 T N 0.066 114.600 114.554 -0.033 0.000 2.977 51 T HA -0.051 4.271 4.350 -0.048 0.000 0.271 51 T C 1.790 176.480 174.700 -0.016 0.000 1.105 51 T CA 0.857 62.945 62.100 -0.020 0.000 1.116 51 T CB -0.108 68.742 68.868 -0.030 0.000 0.878 51 T HN 0.307 nan 8.240 nan 0.000 0.509 52 G N 0.806 109.591 108.800 -0.025 0.000 2.572 52 G HA2 0.096 4.027 3.960 -0.048 0.000 0.216 52 G HA3 0.096 4.027 3.960 -0.048 0.000 0.216 52 G C 1.574 176.468 174.900 -0.010 0.000 1.133 52 G CA 0.738 45.827 45.100 -0.019 0.000 0.791 52 G HN 0.737 nan 8.290 nan 0.000 0.538 53 S N -2.728 112.968 115.700 -0.008 0.000 2.651 53 S HA 0.402 4.844 4.470 -0.048 0.000 0.259 53 S C 1.711 176.314 174.600 0.005 0.000 1.073 53 S CA 0.980 59.179 58.200 -0.002 0.000 1.090 53 S CB 0.528 63.726 63.200 -0.003 0.000 1.042 53 S HN 1.408 nan 8.310 nan 0.000 0.581 54 G N 2.098 110.902 108.800 0.006 0.000 2.199 54 G HA2 -0.240 3.691 3.960 -0.048 0.000 0.254 54 G HA3 -0.240 3.691 3.960 -0.048 0.000 0.254 54 G C -0.193 174.717 174.900 0.017 0.000 0.982 54 G CA -0.024 45.086 45.100 0.017 0.000 0.632 54 G HN 0.518 nan 8.290 nan 0.000 0.529 55 N N 1.717 120.421 118.700 0.007 0.000 2.454 55 N HA 0.459 5.170 4.740 -0.048 0.000 0.254 55 N C 0.609 176.108 175.510 -0.019 0.000 1.228 55 N CA 1.361 54.414 53.050 0.004 0.000 0.900 55 N CB 1.090 39.579 38.487 0.004 0.000 1.089 55 N HN 0.777 nan 8.380 nan 0.000 0.449 56 T N -1.970 112.563 114.554 -0.034 0.000 2.883 56 T HA 0.729 5.050 4.350 -0.048 0.000 0.296 56 T C -0.812 173.822 174.700 -0.110 0.000 1.117 56 T CA -0.771 61.233 62.100 -0.160 0.000 1.006 56 T CB 1.707 70.448 68.868 -0.211 0.000 1.191 56 T HN 0.318 nan 8.240 nan 0.000 0.508 60 Y N 1.624 121.721 120.300 -0.338 0.000 2.330 60 Y HA 0.538 5.060 4.550 -0.047 0.000 0.324 60 Y C 1.012 176.933 175.900 0.034 0.000 1.093 60 Y CA -0.680 57.330 58.100 -0.150 0.000 1.103 60 Y CB 1.283 39.709 38.460 -0.056 0.000 1.183 60 Y HN 0.836 nan 8.280 nan 0.000 0.433 61 R N 2.186 122.498 120.500 -0.312 0.000 3.627 61 R HA -0.238 4.073 4.340 -0.048 0.000 0.281 61 R C 1.123 177.499 176.300 0.128 0.000 1.140 61 R CA 0.988 57.050 56.100 -0.062 0.000 0.761 61 R CB -1.854 28.518 30.300 0.120 0.000 1.181 61 R HN 0.737 nan 8.270 nan 0.000 0.472 62 S N -0.763 114.979 115.700 0.069 0.000 2.442 62 S HA -0.119 4.322 4.470 -0.048 0.000 0.236 62 S C 1.060 175.663 174.600 0.006 0.000 1.007 62 S CA 1.136 59.389 58.200 0.089 0.000 0.965 62 S CB 0.244 63.556 63.200 0.187 0.000 0.773 62 S HN 0.274 nan 8.310 nan 0.000 0.504 63 D N 1.244 121.643 120.400 -0.001 0.000 2.369 63 D HA 0.221 4.832 4.640 -0.048 0.000 0.211 63 D C 0.047 176.340 176.300 -0.012 0.000 1.077 63 D CA 0.072 54.051 54.000 -0.035 0.000 0.842 63 D CB 0.171 40.939 40.800 -0.054 0.000 0.947 63 D HN 0.611 nan 8.370 nan 0.000 0.509 64 E N 1.029 121.257 120.200 0.048 0.000 2.313 64 E HA 0.280 4.601 4.350 -0.048 0.000 0.272 64 E C 0.288 176.898 176.600 0.016 0.000 1.038 64 E CA -0.424 55.968 56.400 -0.013 0.000 0.863 64 E CB 1.676 31.344 29.700 -0.053 0.000 1.060 64 E HN -0.095 nan 8.360 nan 0.000 0.402 65 R N 1.793 122.214 120.500 -0.133 0.000 2.441 65 R HA 0.386 4.698 4.340 -0.048 0.000 0.284 65 R C -0.693 175.468 176.300 -0.232 0.000 1.070 65 R CA 0.065 56.107 56.100 -0.095 0.000 1.047 65 R CB 0.490 30.720 30.300 -0.117 0.000 1.016 65 R HN 0.337 nan 8.270 nan 0.000 0.477 66 F N 1.602 121.527 119.950 -0.041 0.000 2.601 66 F HA 0.345 4.842 4.527 -0.051 0.000 0.309 66 F C -2.081 173.768 175.800 0.081 0.000 1.089 66 F CA -2.703 55.334 58.000 0.061 0.000 0.940 66 F CB 2.034 41.141 39.000 0.179 0.000 1.273 66 F HN 0.286 nan 8.300 nan 0.000 0.450 67 P HA 0.153 nan 4.420 nan 0.000 0.266 67 P C 0.606 178.117 177.300 0.352 0.000 1.195 67 P CA 0.255 63.488 63.100 0.222 0.000 0.768 67 P CB 0.701 32.512 31.700 0.185 0.000 0.838 68 L N 1.980 123.368 121.223 0.274 0.000 2.131 68 L HA -0.094 4.217 4.340 -0.048 0.000 0.206 68 L C 1.185 178.290 176.870 0.391 0.000 1.087 68 L CA 0.857 55.950 54.840 0.420 0.000 0.767 68 L CB -0.448 41.799 42.059 0.312 0.000 0.917 68 L HN 0.584 nan 8.230 nan 0.000 0.441 69 c N -1.602 117.173 118.600 0.292 0.000 0.168 69 c HA -0.305 4.236 4.570 -0.048 0.000 0.017 69 c C 2.089 176.400 174.090 0.369 0.000 0.171 69 c CA 0.262 56.748 56.329 0.261 0.000 0.499 69 c CB -1.652 40.969 42.510 0.185 0.000 3.212 69 c HN 0.477 nan 8.230 nan 0.000 1.118 70 S N 0.984 116.832 115.700 0.246 0.000 2.593 70 S HA 0.029 4.470 4.470 -0.048 0.000 0.217 70 S C 1.633 176.251 174.600 0.030 0.000 0.966 70 S CA 0.940 59.245 58.200 0.175 0.000 0.914 70 S CB -0.171 63.075 63.200 0.076 0.000 0.776 70 S HN 0.936 nan 8.310 nan 0.000 0.523 71 S N 1.700 117.487 115.700 0.144 0.000 2.474 71 S HA -0.117 4.325 4.470 -0.048 0.000 0.235 71 S C 1.653 176.384 174.600 0.219 0.000 0.997 71 S CA 0.496 58.748 58.200 0.086 0.000 0.949 71 S CB -0.886 62.414 63.200 0.166 0.000 0.766 71 S HN 0.694 nan 8.310 nan 0.000 0.517 72 F N 1.897 122.039 119.950 0.320 0.000 2.408 72 F HA 0.254 4.751 4.527 -0.049 0.000 0.300 72 F C 1.708 177.699 175.800 0.319 0.000 1.090 72 F CA 0.508 58.788 58.000 0.466 0.000 1.427 72 F CB -0.534 38.785 39.000 0.530 0.000 1.070 72 F HN 0.053 nan 8.300 nan 0.000 0.549 73 K N 0.906 120.847 120.400 -0.765 0.000 2.280 73 K HA -0.009 4.282 4.320 -0.048 0.000 0.202 73 K C 2.365 178.878 176.600 -0.145 0.000 1.047 73 K CA 0.899 56.838 56.287 -0.581 0.000 0.942 73 K CB -0.640 31.553 32.500 -0.513 0.000 0.739 73 K HN 0.514 nan 8.250 nan 0.000 0.457 74 G N 0.096 108.849 108.800 -0.078 0.000 2.448 74 G HA2 -0.163 3.768 3.960 -0.048 0.000 0.218 74 G HA3 -0.163 3.768 3.960 -0.048 0.000 0.218 74 G C 1.176 176.231 174.900 0.258 0.000 1.135 74 G CA 0.246 45.397 45.100 0.085 0.000 0.784 74 G HN 0.210 nan 8.290 nan 0.000 0.543 75 F N -0.259 119.900 119.950 0.349 0.000 2.473 75 F HA 0.239 4.745 4.527 -0.034 0.000 0.294 75 F C 2.305 178.179 175.800 0.122 0.000 1.103 75 F CA -0.164 57.992 58.000 0.260 0.000 1.442 75 F CB 0.064 39.187 39.000 0.206 0.000 1.097 75 F HN 0.105 nan 8.300 nan 0.000 0.547 76 L N 0.484 121.865 121.223 0.263 0.000 2.056 76 L HA -0.108 4.203 4.340 -0.048 0.000 0.207 76 L C 2.537 179.446 176.870 0.064 0.000 1.078 76 L CA 1.551 56.466 54.840 0.125 0.000 0.749 76 L CB -0.488 41.634 42.059 0.105 0.000 0.901 76 L HN 0.064 nan 8.230 nan 0.000 0.433 77 A N -0.048 122.867 122.820 0.158 0.000 1.902 77 A HA -0.144 4.148 4.320 -0.048 0.000 0.217 77 A C 2.450 180.173 177.584 0.232 0.000 1.181 77 A CA 1.700 53.908 52.037 0.285 0.000 0.623 77 A CB -1.048 18.233 19.000 0.469 0.000 0.818 77 A HN 0.607 nan 8.150 nan 0.000 0.443 78 A N -0.149 122.691 122.820 0.033 0.000 1.898 78 A HA 0.190 4.481 4.320 -0.048 0.000 0.216 78 A C 2.507 179.871 177.584 -0.367 0.000 1.181 78 A CA 1.981 53.818 52.037 -0.333 0.000 0.620 78 A CB -1.029 17.723 19.000 -0.414 0.000 0.819 78 A HN 1.072 nan 8.150 nan 0.000 0.442 79 A N -0.566 121.836 122.820 -0.697 0.000 1.940 79 A HA -0.029 4.263 4.320 -0.048 0.000 0.219 79 A C 2.213 179.510 177.584 -0.479 0.000 1.176 79 A CA 1.856 53.148 52.037 -1.241 0.000 0.631 79 A CB -0.869 17.320 19.000 -1.353 0.000 0.814 79 A HN 0.390 nan 8.150 nan 0.000 0.446 80 V N -0.070 119.710 119.914 -0.222 0.000 2.427 80 V HA -0.208 3.884 4.120 -0.048 0.000 0.248 80 V C 2.475 178.533 176.094 -0.060 0.000 1.051 80 V CA 1.733 63.986 62.300 -0.078 0.000 1.048 80 V CB -0.616 31.229 31.823 0.037 0.000 0.666 80 V HN 0.575 nan 8.190 nan 0.000 0.456 81 L N -0.174 121.017 121.223 -0.053 0.000 2.201 81 L HA -0.165 4.146 4.340 -0.048 0.000 0.212 81 L C 2.522 179.340 176.870 -0.087 0.000 1.105 81 L CA 1.550 56.345 54.840 -0.076 0.000 0.775 81 L CB -0.382 41.592 42.059 -0.142 0.000 0.913 81 L HN 0.462 nan 8.230 nan 0.000 0.440 82 E N -0.027 120.113 120.200 -0.100 0.000 2.072 82 E HA -0.176 4.145 4.350 -0.048 0.000 0.190 82 E C 2.273 178.854 176.600 -0.032 0.000 0.982 82 E CA 0.505 56.883 56.400 -0.037 0.000 0.803 82 E CB 0.256 29.983 29.700 0.046 0.000 0.755 82 E HN 0.256 nan 8.360 nan 0.000 0.453 83 R N 0.330 120.796 120.500 -0.057 0.000 2.096 83 R HA -0.083 4.228 4.340 -0.048 0.000 0.235 83 R C 2.348 178.621 176.300 -0.045 0.000 1.127 83 R CA 0.750 56.826 56.100 -0.041 0.000 0.968 83 R CB -1.002 29.265 30.300 -0.054 0.000 0.861 83 R HN 0.190 nan 8.270 nan 0.000 0.440 84 V N 1.296 121.176 119.914 -0.056 0.000 2.427 84 V HA -0.230 3.862 4.120 -0.048 0.000 0.248 84 V C 2.628 178.699 176.094 -0.039 0.000 1.051 84 V CA 1.857 64.126 62.300 -0.051 0.000 1.048 84 V CB -0.514 31.281 31.823 -0.047 0.000 0.666 84 V HN 0.352 nan 8.190 nan 0.000 0.456 85 Q N 0.040 119.818 119.800 -0.037 0.000 2.079 85 Q HA -0.233 4.078 4.340 -0.048 0.000 0.200 85 Q C 2.078 178.067 176.000 -0.017 0.000 0.974 85 Q CA 1.650 57.436 55.803 -0.028 0.000 0.840 85 Q CB -0.096 28.627 28.738 -0.026 0.000 0.898 85 Q HN 0.687 nan 8.270 nan 0.000 0.430 86 Q N 0.043 119.836 119.800 -0.012 0.000 2.466 86 Q HA -0.003 4.309 4.340 -0.048 0.000 0.210 86 Q C -0.277 175.718 176.000 -0.007 0.000 0.961 86 Q CA 0.325 56.126 55.803 -0.004 0.000 0.953 86 Q CB 0.267 29.008 28.738 0.005 0.000 1.011 86 Q HN 0.258 nan 8.270 nan 0.000 0.516 87 K N -0.513 119.879 120.400 -0.015 0.000 3.130 87 K HA -0.269 4.023 4.320 -0.048 0.000 0.282 87 K C 0.458 177.050 176.600 -0.014 0.000 1.145 87 K CA 0.956 57.233 56.287 -0.016 0.000 0.831 87 K CB -0.910 31.584 32.500 -0.011 0.000 1.226 87 K HN 0.263 nan 8.250 nan 0.000 0.478 88 K N 0.255 120.646 120.400 -0.014 0.000 2.296 88 K HA 0.088 4.379 4.320 -0.048 0.000 0.200 88 K C 0.737 177.322 176.600 -0.026 0.000 1.048 88 K CA 0.722 57.005 56.287 -0.007 0.000 0.966 88 K CB 0.171 32.675 32.500 0.006 0.000 0.754 88 K HN 0.175 nan 8.250 nan 0.000 0.466 89 L N 0.196 121.383 121.223 -0.059 0.000 2.409 89 L HA 0.302 4.614 4.340 -0.048 0.000 0.262 89 L C -1.212 175.600 176.870 -0.097 0.000 0.992 89 L CA -1.171 53.600 54.840 -0.116 0.000 0.817 89 L CB 2.073 43.999 42.059 -0.221 0.000 1.350 89 L HN -0.156 nan 8.230 nan 0.000 0.411 90 D N 0.914 121.254 120.400 -0.101 0.000 2.193 90 D HA 0.271 4.883 4.640 -0.048 0.000 0.244 90 D C 0.598 176.855 176.300 -0.073 0.000 1.064 90 D CA -0.179 53.782 54.000 -0.065 0.000 0.845 90 D CB 1.806 42.581 40.800 -0.041 0.000 1.148 90 D HN 0.495 nan 8.370 nan 0.000 0.464 91 I N 3.067 123.615 120.570 -0.037 0.000 2.756 91 I HA -0.123 4.018 4.170 -0.048 0.000 0.262 91 I C 0.777 176.898 176.117 0.007 0.000 1.225 91 I CA 0.581 61.880 61.300 -0.002 0.000 1.472 91 I CB 0.147 38.168 38.000 0.035 0.000 1.094 91 I HN 0.351 nan 8.210 nan 0.000 0.454 92 N N 0.979 119.675 118.700 -0.007 0.000 2.205 92 N HA 0.025 4.736 4.740 -0.048 0.000 0.201 92 N C -0.069 175.436 175.510 -0.008 0.000 1.128 92 N CA -0.073 52.975 53.050 -0.002 0.000 0.867 92 N CB 0.269 38.756 38.487 -0.000 0.000 0.996 92 N HN 0.558 nan 8.380 nan 0.000 0.503 93 Q N 0.697 120.484 119.800 -0.021 0.000 2.337 93 Q HA 0.166 4.477 4.340 -0.048 0.000 0.270 93 Q C -0.307 175.703 176.000 0.017 0.000 1.002 93 Q CA -0.016 55.782 55.803 -0.008 0.000 0.888 93 Q CB 0.940 29.662 28.738 -0.027 0.000 1.222 93 Q HN -0.224 nan 8.270 nan 0.000 0.400 94 K N 2.180 122.602 120.400 0.036 0.000 2.368 94 K HA 0.223 4.515 4.320 -0.048 0.000 0.282 94 K C -1.307 175.360 176.600 0.113 0.000 1.035 94 K CA -0.258 56.062 56.287 0.056 0.000 0.973 94 K CB 0.934 33.456 32.500 0.036 0.000 0.957 94 K HN 0.557 nan 8.250 nan 0.000 0.474 95 V N 5.711 125.721 119.914 0.159 0.000 2.350 95 V HA 0.283 4.374 4.120 -0.048 0.000 0.285 95 V C -0.336 175.922 176.094 0.272 0.000 1.014 95 V CA -0.789 61.665 62.300 0.256 0.000 0.831 95 V CB 1.151 33.173 31.823 0.332 0.000 1.000 95 V HN 0.699 nan 8.190 nan 0.000 0.433 96 K N 4.186 124.699 120.400 0.187 0.000 2.123 96 K HA 0.596 4.887 4.320 -0.048 0.000 0.259 96 K C -0.695 175.996 176.600 0.152 0.000 0.960 96 K CA -0.571 55.751 56.287 0.057 0.000 0.872 96 K CB 1.580 34.076 32.500 -0.006 0.000 1.079 96 K HN 0.825 nan 8.250 nan 0.000 0.440 97 Y N -0.729 119.592 120.300 0.034 0.000 3.023 97 Y HA 0.186 4.708 4.550 -0.047 0.000 0.233 97 Y C 0.073 175.984 175.900 0.019 0.000 0.994 97 Y CA -0.692 57.421 58.100 0.022 0.000 1.141 97 Y CB -0.748 37.727 38.460 0.024 0.000 1.242 97 Y HN 0.511 nan 8.280 nan 0.000 0.667 98 E N -0.090 119.982 120.200 -0.213 0.000 2.267 98 E HA -0.077 4.245 4.350 -0.048 0.000 0.197 98 E C 1.090 177.667 176.600 -0.038 0.000 0.998 98 E CA 1.551 57.854 56.400 -0.161 0.000 0.830 98 E CB -0.203 29.414 29.700 -0.138 0.000 0.751 98 E HN 0.403 nan 8.360 nan 0.000 0.491 99 S N -0.366 115.337 115.700 0.006 0.000 2.554 99 S HA 0.124 4.565 4.470 -0.048 0.000 0.226 99 S C 0.485 175.114 174.600 0.048 0.000 0.980 99 S CA -0.586 57.627 58.200 0.021 0.000 0.939 99 S CB 0.209 63.416 63.200 0.012 0.000 0.832 99 S HN 0.124 nan 8.310 nan 0.000 0.486 100 R N 2.525 123.082 120.500 0.096 0.000 2.308 100 R HA 0.124 4.436 4.340 -0.048 0.000 0.305 100 R C -1.364 174.994 176.300 0.095 0.000 1.053 100 R CA -0.298 55.865 56.100 0.105 0.000 0.957 100 R CB 0.341 30.738 30.300 0.162 0.000 1.022 100 R HN 0.067 nan 8.270 nan 0.000 0.461 101 D N 5.922 126.355 120.400 0.055 0.000 2.344 101 D HA 0.091 4.702 4.640 -0.048 0.000 0.253 101 D C 0.131 176.461 176.300 0.049 0.000 1.255 101 D CA 0.097 54.125 54.000 0.047 0.000 0.894 101 D CB 0.794 41.611 40.800 0.028 0.000 1.067 101 D HN 0.376 nan 8.370 nan 0.000 0.492 102 L N 2.479 123.739 121.223 0.062 0.000 2.410 102 L HA 0.060 4.372 4.340 -0.048 0.000 0.273 102 L C 1.115 178.019 176.870 0.057 0.000 1.152 102 L CA -0.396 54.471 54.840 0.046 0.000 0.855 102 L CB 0.422 42.507 42.059 0.044 0.000 1.129 102 L HN 0.156 nan 8.230 nan 0.000 0.463 103 E N 1.404 121.639 120.200 0.058 0.000 2.442 103 E HA -0.059 4.262 4.350 -0.048 0.000 0.260 103 E C -0.643 176.046 176.600 0.148 0.000 1.148 103 E CA 0.026 56.491 56.400 0.108 0.000 0.976 103 E CB 0.206 29.976 29.700 0.117 0.000 0.967 103 E HN 0.264 nan 8.360 nan 0.000 0.454 104 Y N 2.060 122.406 120.300 0.076 0.000 2.610 104 Y HA 0.046 4.567 4.550 -0.048 0.000 0.332 104 Y C 0.049 176.049 175.900 0.167 0.000 1.201 104 Y CA 0.609 58.768 58.100 0.100 0.000 1.465 104 Y CB -0.079 38.438 38.460 0.094 0.000 1.283 104 Y HN 0.691 nan 8.280 nan 0.000 0.563 105 H N 2.428 121.137 119.070 -0.602 0.000 3.025 105 H HA -0.160 4.367 4.556 -0.048 0.000 0.350 105 H C -1.225 173.991 175.328 -0.187 0.000 1.201 105 H CA 0.427 56.186 56.048 -0.482 0.000 1.164 105 H CB -1.393 28.069 29.762 -0.501 0.000 1.593 105 H HN 0.556 nan 8.280 nan 0.000 0.420 106 S N 4.387 119.905 115.700 -0.303 0.000 2.300 106 S HA 0.168 4.609 4.470 -0.048 0.000 0.172 106 S C -1.359 173.093 174.600 -0.246 0.000 1.484 106 S CA -0.099 57.949 58.200 -0.254 0.000 1.265 106 S CB 1.321 64.448 63.200 -0.121 0.000 1.313 106 S HN 0.490 nan 8.310 nan 0.000 0.387 107 P HA -0.102 nan 4.420 nan 0.000 0.216 107 P C 1.163 178.297 177.300 -0.276 0.000 1.150 107 P CA 1.017 63.959 63.100 -0.262 0.000 0.837 107 P CB 0.073 31.619 31.700 -0.257 0.000 0.786 108 I N 0.446 120.837 120.570 -0.300 0.000 2.296 108 I HA -0.098 4.043 4.170 -0.048 0.000 0.242 108 I C 2.593 178.669 176.117 -0.067 0.000 1.087 108 I CA 2.150 63.309 61.300 -0.235 0.000 1.393 108 I CB -2.431 35.422 38.000 -0.245 0.000 1.093 108 I HN 0.086 nan 8.210 nan 0.000 0.421 109 T N -0.948 113.582 114.554 -0.041 0.000 2.849 109 T HA -0.182 4.140 4.350 -0.048 0.000 0.270 109 T C 1.844 176.638 174.700 0.157 0.000 1.066 109 T CA 1.956 64.101 62.100 0.076 0.000 1.130 109 T CB -1.146 67.628 68.868 -0.156 0.000 0.864 109 T HN 0.481 nan 8.240 nan 0.000 0.481 110 T N 1.186 115.747 114.554 0.012 0.000 2.904 110 T HA -0.031 4.291 4.350 -0.048 0.000 0.267 110 T C 1.848 176.511 174.700 -0.061 0.000 1.059 110 T CA 1.030 63.139 62.100 0.015 0.000 1.137 110 T CB -0.467 68.387 68.868 -0.023 0.000 0.879 110 T HN 0.738 nan 8.240 nan 0.000 0.467 111 K N -0.301 119.979 120.400 -0.200 0.000 2.366 111 K HA 0.036 4.328 4.320 -0.048 0.000 0.198 111 K C 0.861 177.164 176.600 -0.496 0.000 1.044 111 K CA 0.801 56.854 56.287 -0.389 0.000 0.973 111 K CB -0.338 31.823 32.500 -0.565 0.000 0.767 111 K HN 0.515 nan 8.250 nan 0.000 0.475 112 Y N 0.644 120.958 120.300 0.023 0.000 2.660 112 Y HA 0.279 4.801 4.550 -0.048 0.000 0.254 112 Y C 1.639 177.519 175.900 -0.033 0.000 1.176 112 Y CA -0.787 57.322 58.100 0.015 0.000 1.195 112 Y CB 0.734 39.223 38.460 0.049 0.000 1.190 112 Y HN -0.064 nan 8.280 nan 0.000 0.535 113 K N 0.740 121.177 120.400 0.061 0.000 2.152 113 K HA -0.151 4.140 4.320 -0.048 0.000 0.206 113 K C 2.125 178.565 176.600 -0.267 0.000 1.048 113 K CA 1.532 57.732 56.287 -0.145 0.000 0.933 113 K CB -0.284 32.231 32.500 0.025 0.000 0.721 113 K HN 0.531 nan 8.250 nan 0.000 0.447 114 G N -0.324 108.406 108.800 -0.116 0.000 2.430 114 G HA2 -0.171 3.761 3.960 -0.048 0.000 0.216 114 G HA3 -0.171 3.761 3.960 -0.048 0.000 0.216 114 G C 1.373 176.216 174.900 -0.096 0.000 1.146 114 G CA 0.859 45.900 45.100 -0.099 0.000 0.793 114 G HN 0.461 nan 8.290 nan 0.000 0.537 115 S N -0.729 114.939 115.700 -0.054 0.000 2.511 115 S HA 0.470 4.911 4.470 -0.048 0.000 0.214 115 S C 1.233 175.796 174.600 -0.061 0.000 0.997 115 S CA 0.786 58.966 58.200 -0.033 0.000 0.908 115 S CB 0.273 63.489 63.200 0.027 0.000 0.803 115 S HN 1.553 nan 8.310 nan 0.000 0.504 116 G N 0.931 109.655 108.800 -0.126 0.000 2.796 116 G HA2 -0.074 3.857 3.960 -0.048 0.000 0.571 116 G HA3 -0.074 3.857 3.960 -0.048 0.000 0.571 116 G C -0.830 174.101 174.900 0.053 0.000 1.370 116 G CA -0.243 44.804 45.100 -0.089 0.000 0.856 116 G HN 0.486 nan 8.290 nan 0.000 0.538 117 M N 0.144 119.826 119.600 0.137 0.000 2.575 117 M HA 0.516 4.968 4.480 -0.048 0.000 0.284 117 M C 0.693 177.019 176.300 0.045 0.000 1.253 117 M CA -0.365 54.958 55.300 0.039 0.000 0.861 117 M CB 2.598 35.247 32.600 0.082 0.000 1.733 117 M HN 1.136 nan 8.290 nan 0.000 0.462 118 T N -0.838 113.707 114.554 -0.014 0.000 2.860 118 T HA 0.216 4.537 4.350 -0.048 0.000 0.299 118 T C 0.796 175.508 174.700 0.019 0.000 1.045 118 T CA -0.712 61.391 62.100 0.005 0.000 1.071 118 T CB 0.830 69.693 68.868 -0.009 0.000 0.985 118 T HN 0.641 nan 8.240 nan 0.000 0.537 119 L N 2.484 123.711 121.223 0.007 0.000 2.079 119 L HA 0.132 4.444 4.340 -0.048 0.000 0.210 119 L C 2.455 179.333 176.870 0.013 0.000 1.081 119 L CA 2.504 57.333 54.840 -0.019 0.000 0.752 119 L CB -1.398 40.567 42.059 -0.157 0.000 0.896 119 L HN 0.966 nan 8.230 nan 0.000 0.433 120 G N -1.189 107.645 108.800 0.057 0.000 2.421 120 G HA2 -0.261 3.670 3.960 -0.048 0.000 0.216 120 G HA3 -0.261 3.670 3.960 -0.048 0.000 0.216 120 G C 1.267 176.168 174.900 0.002 0.000 1.171 120 G CA 0.805 46.006 45.100 0.168 0.000 0.775 120 G HN 0.428 nan 8.290 nan 0.000 0.543 121 D N -0.067 120.316 120.400 -0.030 0.000 2.144 121 D HA -0.085 4.526 4.640 -0.048 0.000 0.199 121 D C 2.295 178.503 176.300 -0.153 0.000 0.984 121 D CA 0.680 54.615 54.000 -0.108 0.000 0.834 121 D CB -0.280 40.459 40.800 -0.101 0.000 0.955 121 D HN 0.317 nan 8.370 nan 0.000 0.465 122 M N 0.352 119.897 119.600 -0.091 0.000 2.132 122 M HA -0.122 4.330 4.480 -0.048 0.000 0.263 122 M C 2.002 178.217 176.300 -0.141 0.000 1.065 122 M CA 1.445 56.700 55.300 -0.074 0.000 1.122 122 M CB 0.115 32.718 32.600 0.004 0.000 1.365 122 M HN 0.003 nan 8.290 nan 0.000 0.411 123 A N -0.082 122.628 122.820 -0.185 0.000 1.902 123 A HA -0.173 4.118 4.320 -0.048 0.000 0.217 123 A C 2.191 179.446 177.584 -0.548 0.000 1.181 123 A CA 2.170 54.056 52.037 -0.251 0.000 0.623 123 A CB -1.037 17.894 19.000 -0.114 0.000 0.818 123 A HN 0.705 nan 8.150 nan 0.000 0.443 124 S N -0.128 114.989 115.700 -0.972 0.000 2.406 124 S HA 0.157 4.599 4.470 -0.048 0.000 0.228 124 S C 2.059 176.401 174.600 -0.430 0.000 1.020 124 S CA 1.121 58.643 58.200 -1.130 0.000 0.965 124 S CB -0.521 61.761 63.200 -1.531 0.000 0.798 124 S HN 0.830 nan 8.310 nan 0.000 0.488 125 A N 2.204 124.875 122.820 -0.248 0.000 1.902 125 A HA 0.321 4.612 4.320 -0.048 0.000 0.217 125 A C 2.553 180.116 177.584 -0.036 0.000 1.181 125 A CA 1.657 53.676 52.037 -0.030 0.000 0.623 125 A CB -1.510 17.451 19.000 -0.065 0.000 0.818 125 A HN 0.883 nan 8.150 nan 0.000 0.443 126 A N -0.562 122.189 122.820 -0.114 0.000 1.940 126 A HA -0.058 4.233 4.320 -0.048 0.000 0.219 126 A C 2.219 179.737 177.584 -0.111 0.000 1.176 126 A CA 1.619 53.597 52.037 -0.099 0.000 0.631 126 A CB -0.485 18.459 19.000 -0.094 0.000 0.814 126 A HN 0.590 nan 8.150 nan 0.000 0.446 127 L N -1.195 119.946 121.223 -0.136 0.000 2.071 127 L HA -0.111 4.201 4.340 -0.048 0.000 0.201 127 L C 2.683 179.468 176.870 -0.141 0.000 1.076 127 L CA 1.242 56.010 54.840 -0.120 0.000 0.755 127 L CB -0.374 41.649 42.059 -0.059 0.000 0.915 127 L HN 0.427 nan 8.230 nan 0.000 0.445 128 Q N -1.220 118.480 119.800 -0.168 0.000 2.291 128 Q HA -0.159 4.152 4.340 -0.048 0.000 0.205 128 Q C 0.861 176.562 176.000 -0.497 0.000 0.970 128 Q CA 1.411 57.034 55.803 -0.301 0.000 0.876 128 Q CB 0.168 28.715 28.738 -0.318 0.000 0.935 128 Q HN 0.586 nan 8.270 nan 0.000 0.455 129 Y N -1.618 118.622 120.300 -0.100 0.000 2.527 129 Y HA 0.226 4.747 4.550 -0.048 0.000 0.247 129 Y C 0.798 176.668 175.900 -0.050 0.000 1.138 129 Y CA -0.218 57.837 58.100 -0.076 0.000 1.228 129 Y CB 1.150 39.537 38.460 -0.122 0.000 1.252 129 Y HN -0.156 nan 8.280 nan 0.000 0.531 130 S N 1.298 117.022 115.700 0.040 0.000 3.521 130 S HA -0.236 4.206 4.470 -0.048 0.000 0.328 130 S C -0.007 174.605 174.600 0.021 0.000 1.165 130 S CA 0.679 58.902 58.200 0.039 0.000 0.941 130 S CB -1.243 62.029 63.200 0.120 0.000 0.951 130 S HN 0.595 nan 8.310 nan 0.000 0.539 131 D N 0.925 121.280 120.400 -0.074 0.000 2.451 131 D HA 0.024 4.635 4.640 -0.048 0.000 0.254 131 D C 1.269 177.524 176.300 -0.074 0.000 1.204 131 D CA 0.117 54.015 54.000 -0.169 0.000 0.896 131 D CB 0.302 41.017 40.800 -0.143 0.000 1.136 131 D HN 0.409 nan 8.370 nan 0.000 0.499 132 N N 2.911 121.583 118.700 -0.048 0.000 2.300 132 N HA -0.071 4.641 4.740 -0.048 0.000 0.179 132 N C 1.773 177.302 175.510 0.032 0.000 1.016 132 N CA 0.783 53.865 53.050 0.052 0.000 0.876 132 N CB -0.116 38.442 38.487 0.118 0.000 0.979 132 N HN 0.577 nan 8.380 nan 0.000 0.432 133 G N 0.803 109.579 108.800 -0.041 0.000 2.402 133 G HA2 -0.147 3.784 3.960 -0.048 0.000 0.216 133 G HA3 -0.147 3.784 3.960 -0.048 0.000 0.216 133 G C 1.675 176.504 174.900 -0.117 0.000 1.162 133 G CA 1.069 46.118 45.100 -0.085 0.000 0.777 133 G HN 0.400 nan 8.290 nan 0.000 0.539 134 A N 0.479 123.225 122.820 -0.123 0.000 1.883 134 A HA -0.067 4.224 4.320 -0.048 0.000 0.217 134 A C 2.544 180.121 177.584 -0.012 0.000 1.186 134 A CA 2.628 54.606 52.037 -0.098 0.000 0.624 134 A CB -1.138 17.808 19.000 -0.089 0.000 0.822 134 A HN 0.311 nan 8.150 nan 0.000 0.444 135 T N 0.702 115.269 114.554 0.022 0.000 2.622 135 T HA -0.161 4.160 4.350 -0.048 0.000 0.266 135 T C 1.850 176.657 174.700 0.179 0.000 1.047 135 T CA 1.703 63.861 62.100 0.095 0.000 1.159 135 T CB -0.497 68.441 68.868 0.116 0.000 0.863 135 T HN 0.504 nan 8.240 nan 0.000 0.422 136 N N 0.879 119.706 118.700 0.210 0.000 2.244 136 N HA 0.073 4.784 4.740 -0.048 0.000 0.183 136 N C 1.839 177.497 175.510 0.246 0.000 1.016 136 N CA 0.685 53.936 53.050 0.336 0.000 0.866 136 N CB -0.441 38.234 38.487 0.313 0.000 0.980 136 N HN 0.401 nan 8.380 nan 0.000 0.430 137 I N 0.460 121.078 120.570 0.080 0.000 2.202 137 I HA -0.196 3.946 4.170 -0.048 0.000 0.242 137 I C 1.875 177.976 176.117 -0.026 0.000 1.091 137 I CA 0.868 62.163 61.300 -0.009 0.000 1.368 137 I CB -0.153 37.785 38.000 -0.103 0.000 1.058 137 I HN 0.055 nan 8.210 nan 0.000 0.410 138 I N 0.106 120.717 120.570 0.067 0.000 2.286 138 I HA -0.307 3.834 4.170 -0.048 0.000 0.248 138 I C 2.564 178.753 176.117 0.121 0.000 1.115 138 I CA 1.472 62.872 61.300 0.166 0.000 1.392 138 I CB -0.198 37.943 38.000 0.236 0.000 1.065 138 I HN 0.234 nan 8.210 nan 0.000 0.418 139 M N 0.176 119.863 119.600 0.145 0.000 2.254 139 M HA -0.159 4.292 4.480 -0.048 0.000 0.265 139 M C 1.793 178.194 176.300 0.168 0.000 1.066 139 M CA 1.352 56.715 55.300 0.105 0.000 1.123 139 M CB -0.379 32.206 32.600 -0.025 0.000 1.388 139 M HN 0.293 nan 8.290 nan 0.000 0.425 140 E N 0.251 120.620 120.200 0.282 0.000 2.463 140 E HA -0.051 4.270 4.350 -0.048 0.000 0.191 140 E C 1.016 177.621 176.600 0.008 0.000 1.083 140 E CA -0.040 56.524 56.400 0.275 0.000 0.872 140 E CB -0.747 29.068 29.700 0.192 0.000 0.966 140 E HN 0.421 nan 8.360 nan 0.000 0.491 141 F N 0.547 120.541 119.950 0.073 0.000 2.146 141 F HA -0.273 4.224 4.527 -0.050 0.000 0.298 141 F C 1.481 177.301 175.800 0.035 0.000 1.053 141 F CA 0.554 58.583 58.000 0.048 0.000 1.285 141 F CB -0.253 38.769 39.000 0.036 0.000 1.039 141 F HN 0.220 nan 8.300 nan 0.000 0.497 142 L N -0.809 120.523 121.223 0.182 0.000 2.616 142 L HA 0.321 4.632 4.340 -0.048 0.000 0.229 142 L C 1.670 178.582 176.870 0.071 0.000 1.110 142 L CA 0.845 55.748 54.840 0.105 0.000 0.884 142 L CB -0.320 41.784 42.059 0.075 0.000 1.115 142 L HN 0.266 nan 8.230 nan 0.000 0.481 143 G N -0.827 108.016 108.800 0.072 0.000 2.149 143 G HA2 0.033 3.965 3.960 -0.048 0.000 0.235 143 G HA3 0.033 3.965 3.960 -0.048 0.000 0.235 143 G C 0.866 175.780 174.900 0.024 0.000 1.018 143 G CA 0.186 45.324 45.100 0.064 0.000 0.728 143 G HN 0.856 nan 8.290 nan 0.000 0.508 144 G N -0.973 107.801 108.800 -0.043 0.000 2.645 144 G HA2 0.001 3.932 3.960 -0.048 0.000 0.239 144 G HA3 0.001 3.932 3.960 -0.048 0.000 0.239 144 G C -0.775 173.888 174.900 -0.395 0.000 1.331 144 G CA 0.375 45.264 45.100 -0.353 0.000 0.890 144 G HN 0.648 nan 8.290 nan 0.000 0.572 145 P HA 0.003 nan 4.420 nan 0.000 0.218 145 P C 1.710 178.928 177.300 -0.136 0.000 1.148 145 P CA 2.079 64.951 63.100 -0.380 0.000 0.822 145 P CB -0.124 31.303 31.700 -0.455 0.000 0.784 146 E N -0.883 119.262 120.200 -0.091 0.000 2.072 146 E HA -0.095 4.226 4.350 -0.048 0.000 0.191 146 E C 2.293 178.907 176.600 0.022 0.000 0.985 146 E CA 1.417 57.809 56.400 -0.013 0.000 0.801 146 E CB -1.651 28.053 29.700 0.006 0.000 0.750 146 E HN 0.108 nan 8.360 nan 0.000 0.452 147 G N 1.109 109.918 108.800 0.015 0.000 2.404 147 G HA2 -0.280 3.651 3.960 -0.048 0.000 0.215 147 G HA3 -0.280 3.651 3.960 -0.048 0.000 0.215 147 G C 1.619 176.573 174.900 0.090 0.000 1.174 147 G CA 1.129 46.259 45.100 0.051 0.000 0.780 147 G HN 0.221 nan 8.290 nan 0.000 0.537 148 M N 1.208 120.857 119.600 0.082 0.000 2.108 148 M HA -0.032 4.419 4.480 -0.048 0.000 0.261 148 M C 2.428 178.851 176.300 0.205 0.000 1.066 148 M CA 2.141 57.538 55.300 0.161 0.000 1.107 148 M CB -0.807 31.906 32.600 0.190 0.000 1.356 148 M HN 0.119 nan 8.290 nan 0.000 0.406 149 T N -0.206 114.483 114.554 0.226 0.000 2.867 149 T HA -0.099 4.222 4.350 -0.048 0.000 0.268 149 T C 1.823 176.586 174.700 0.106 0.000 1.057 149 T CA 1.436 63.699 62.100 0.272 0.000 1.136 149 T CB -0.146 68.850 68.868 0.214 0.000 0.874 149 T HN 0.385 nan 8.240 nan 0.000 0.466 150 K N 0.310 120.762 120.400 0.086 0.000 2.097 150 K HA 0.018 4.310 4.320 -0.048 0.000 0.205 150 K C 1.811 178.432 176.600 0.035 0.000 1.050 150 K CA 0.868 57.184 56.287 0.049 0.000 0.938 150 K CB -0.255 32.280 32.500 0.058 0.000 0.718 150 K HN 0.309 nan 8.250 nan 0.000 0.442 151 F N 0.918 120.825 119.950 -0.073 0.000 2.134 151 F HA -0.202 4.307 4.527 -0.030 0.000 0.299 151 F C 1.745 177.430 175.800 -0.191 0.000 1.097 151 F CA 1.305 59.239 58.000 -0.110 0.000 1.264 151 F CB -0.030 38.912 39.000 -0.096 0.000 1.001 151 F HN -0.046 nan 8.300 nan 0.000 0.479 152 M N 0.203 119.551 119.600 -0.421 0.000 2.229 152 M HA -0.114 4.337 4.480 -0.048 0.000 0.264 152 M C 2.137 178.179 176.300 -0.431 0.000 1.063 152 M CA 1.228 56.148 55.300 -0.633 0.000 1.114 152 M CB -1.178 30.970 32.600 -0.754 0.000 1.387 152 M HN 0.120 nan 8.290 nan 0.000 0.420 153 R N 0.352 120.702 120.500 -0.250 0.000 2.075 153 R HA -0.058 4.253 4.340 -0.048 0.000 0.232 153 R C 2.361 178.534 176.300 -0.212 0.000 1.126 153 R CA 1.746 57.742 56.100 -0.172 0.000 0.963 153 R CB -1.350 28.896 30.300 -0.089 0.000 0.858 153 R HN 0.569 nan 8.270 nan 0.000 0.435 154 S N 1.344 116.892 115.700 -0.253 0.000 2.419 154 S HA -0.125 4.317 4.470 -0.048 0.000 0.235 154 S C 1.820 176.241 174.600 -0.298 0.000 1.019 154 S CA 1.299 59.356 58.200 -0.239 0.000 0.982 154 S CB -0.522 62.554 63.200 -0.207 0.000 0.789 154 S HN 0.542 nan 8.310 nan 0.000 0.490 155 I N -3.041 117.271 120.570 -0.430 0.000 3.891 155 I HA 0.626 4.767 4.170 -0.048 0.000 0.331 155 I C 1.203 177.154 176.117 -0.277 0.000 1.406 155 I CA 0.032 61.106 61.300 -0.377 0.000 1.139 155 I CB -0.303 37.391 38.000 -0.510 0.000 1.056 155 I HN 0.327 nan 8.210 nan 0.000 0.399 156 G N 1.316 109.977 108.800 -0.231 0.000 2.157 156 G HA2 -0.278 3.653 3.960 -0.048 0.000 0.248 156 G HA3 -0.278 3.653 3.960 -0.048 0.000 0.248 156 G C -0.185 174.609 174.900 -0.177 0.000 0.979 156 G CA 0.305 45.300 45.100 -0.174 0.000 0.650 156 G HN 0.584 nan 8.290 nan 0.000 0.529 157 D N 0.494 120.761 120.400 -0.222 0.000 2.347 157 D HA 0.378 4.989 4.640 -0.048 0.000 0.235 157 D C 0.882 177.109 176.300 -0.120 0.000 1.149 157 D CA -0.553 53.331 54.000 -0.194 0.000 0.850 157 D CB 0.228 40.860 40.800 -0.281 0.000 1.061 157 D HN 0.114 nan 8.370 nan 0.000 0.487 158 N N 2.887 121.534 118.700 -0.088 0.000 2.203 158 N HA 0.008 4.720 4.740 -0.048 0.000 0.207 158 N C 0.661 176.151 175.510 -0.033 0.000 1.130 158 N CA -0.032 52.985 53.050 -0.055 0.000 0.861 158 N CB 0.843 39.294 38.487 -0.061 0.000 1.005 158 N HN 0.510 nan 8.380 nan 0.000 0.507 159 E N 0.009 120.194 120.200 -0.025 0.000 2.201 159 E HA 0.047 4.368 4.350 -0.048 0.000 0.193 159 E C 0.341 176.952 176.600 0.019 0.000 0.957 159 E CA -0.277 56.109 56.400 -0.024 0.000 0.858 159 E CB -0.004 29.665 29.700 -0.052 0.000 0.816 159 E HN 0.212 nan 8.360 nan 0.000 0.475 160 F N 3.716 123.605 119.950 -0.101 0.000 2.607 160 F HA -0.055 4.438 4.527 -0.056 0.000 0.374 160 F C 0.590 176.358 175.800 -0.053 0.000 1.104 160 F CA 0.292 58.251 58.000 -0.068 0.000 1.296 160 F CB 0.435 39.379 39.000 -0.094 0.000 1.085 160 F HN -0.139 nan 8.300 nan 0.000 0.584 161 R N 6.022 126.184 120.500 -0.564 0.000 2.535 161 R HA 0.655 4.966 4.340 -0.048 0.000 0.274 161 R C -2.581 173.363 176.300 -0.594 0.000 1.090 161 R CA -1.167 54.721 56.100 -0.355 0.000 0.930 161 R CB 1.296 31.491 30.300 -0.174 0.000 1.223 161 R HN 0.673 nan 8.270 nan 0.000 0.441 162 L N 2.675 123.680 121.223 -0.364 0.000 2.376 162 L HA 0.451 4.763 4.340 -0.048 0.000 0.275 162 L C -0.880 175.854 176.870 -0.227 0.000 0.987 162 L CA 0.045 54.665 54.840 -0.366 0.000 0.828 162 L CB 2.159 44.023 42.059 -0.325 0.000 1.249 162 L HN 0.842 nan 8.230 nan 0.000 0.409 163 D N 2.132 122.408 120.400 -0.208 0.000 2.431 163 D HA 0.226 4.837 4.640 -0.048 0.000 0.227 163 D C 0.119 176.353 176.300 -0.110 0.000 1.030 163 D CA 0.397 54.320 54.000 -0.128 0.000 0.897 163 D CB 0.475 41.224 40.800 -0.084 0.000 1.058 163 D HN 0.368 nan 8.370 nan 0.000 0.500 164 R N -0.700 119.724 120.500 -0.127 0.000 2.939 164 R HA 0.538 4.849 4.340 -0.048 0.000 0.254 164 R C -1.048 175.193 176.300 -0.099 0.000 1.123 164 R CA -0.926 55.166 56.100 -0.013 0.000 1.020 164 R CB 1.146 31.485 30.300 0.065 0.000 1.206 164 R HN -0.052 nan 8.270 nan 0.000 0.491 165 W N 0.355 121.647 121.300 -0.013 0.000 2.260 165 W HA 0.295 4.930 4.660 -0.042 0.000 0.366 165 W C 0.408 176.965 176.519 0.064 0.000 1.315 165 W CA -0.435 56.925 57.345 0.024 0.000 1.458 165 W CB 0.365 29.851 29.460 0.043 0.000 1.255 165 W HN 0.139 nan 8.180 nan 0.000 0.671 166 E N 1.062 121.497 120.200 0.392 0.000 2.360 166 E HA 0.098 4.419 4.350 -0.048 0.000 0.269 166 E C 0.175 176.937 176.600 0.270 0.000 1.022 166 E CA -0.008 56.582 56.400 0.316 0.000 0.887 166 E CB 1.038 30.938 29.700 0.332 0.000 0.990 166 E HN 0.327 nan 8.360 nan 0.000 0.426 167 L N 2.354 123.706 121.223 0.215 0.000 2.728 167 L HA 0.046 4.357 4.340 -0.048 0.000 0.238 167 L C 1.833 178.805 176.870 0.170 0.000 1.143 167 L CA 0.201 55.165 54.840 0.208 0.000 0.937 167 L CB -0.215 41.970 42.059 0.210 0.000 1.225 167 L HN 0.527 nan 8.230 nan 0.000 0.507 168 E N 0.907 121.202 120.200 0.158 0.000 2.209 168 E HA -0.239 4.082 4.350 -0.048 0.000 0.196 168 E C 1.815 178.479 176.600 0.107 0.000 0.993 168 E CA 1.481 57.956 56.400 0.124 0.000 0.819 168 E CB -0.514 29.260 29.700 0.123 0.000 0.745 168 E HN 0.552 nan 8.360 nan 0.000 0.477 169 L N -0.458 120.829 121.223 0.108 0.000 2.549 169 L HA 0.062 4.374 4.340 -0.048 0.000 0.229 169 L C 1.336 178.260 176.870 0.089 0.000 1.158 169 L CA 1.161 56.037 54.840 0.060 0.000 0.842 169 L CB -0.467 41.588 42.059 -0.006 0.000 0.952 169 L HN -0.037 nan 8.230 nan 0.000 0.452 170 N N 0.309 119.084 118.700 0.125 0.000 2.398 170 N HA -0.044 4.667 4.740 -0.048 0.000 0.188 170 N C 1.466 177.059 175.510 0.137 0.000 1.122 170 N CA 1.027 54.162 53.050 0.142 0.000 0.866 170 N CB -0.003 38.580 38.487 0.160 0.000 0.970 170 N HN 0.671 nan 8.380 nan 0.000 0.462 171 T N -1.013 113.610 114.554 0.115 0.000 2.822 171 T HA -0.114 4.207 4.350 -0.048 0.000 0.270 171 T C 1.355 176.147 174.700 0.153 0.000 1.064 171 T CA 0.931 63.108 62.100 0.128 0.000 1.131 171 T CB -0.329 68.594 68.868 0.093 0.000 0.858 171 T HN 0.236 nan 8.240 nan 0.000 0.483 172 A N 0.874 123.751 122.820 0.096 0.000 2.715 172 A HA -0.155 4.136 4.320 -0.048 0.000 0.301 172 A C 0.433 177.901 177.584 -0.193 0.000 1.515 172 A CA 0.784 52.847 52.037 0.044 0.000 0.816 172 A CB -2.624 16.473 19.000 0.161 0.000 1.004 172 A HN 0.790 nan 8.150 nan 0.000 0.483 173 I N 0.251 120.695 120.570 -0.210 0.000 2.598 173 I HA 0.154 4.295 4.170 -0.048 0.000 0.284 173 I C -1.754 174.125 176.117 -0.397 0.000 1.140 173 I CA -1.703 59.352 61.300 -0.408 0.000 1.420 173 I CB 0.385 38.292 38.000 -0.156 0.000 1.387 173 I HN 0.111 nan 8.210 nan 0.000 0.553 174 P HA 0.027 nan 4.420 nan 0.000 0.264 174 P C 0.852 178.033 177.300 -0.199 0.000 1.193 174 P CA 0.678 63.585 63.100 -0.321 0.000 0.763 174 P CB 0.641 32.165 31.700 -0.294 0.000 0.810 175 G N 1.877 110.579 108.800 -0.163 0.000 2.205 175 G HA2 -0.233 3.699 3.960 -0.048 0.000 0.261 175 G HA3 -0.233 3.699 3.960 -0.048 0.000 0.261 175 G C 0.155 174.990 174.900 -0.108 0.000 0.980 175 G CA 0.066 45.092 45.100 -0.123 0.000 0.632 175 G HN 0.641 nan 8.290 nan 0.000 0.533 176 D N 0.347 120.677 120.400 -0.117 0.000 2.277 176 D HA 0.535 5.147 4.640 -0.048 0.000 0.249 176 D C 1.251 177.497 176.300 -0.090 0.000 1.134 176 D CA -0.291 53.654 54.000 -0.091 0.000 0.863 176 D CB 0.847 41.596 40.800 -0.085 0.000 1.143 176 D HN 0.261 nan 8.370 nan 0.000 0.458 177 K N 1.945 122.296 120.400 -0.080 0.000 2.393 177 K HA 0.159 4.450 4.320 -0.048 0.000 0.193 177 K C 0.542 177.089 176.600 -0.088 0.000 1.026 177 K CA -0.082 56.154 56.287 -0.085 0.000 1.064 177 K CB 0.415 32.868 32.500 -0.080 0.000 0.833 177 K HN 0.211 nan 8.250 nan 0.000 0.521 178 R N 2.076 122.529 120.500 -0.078 0.000 2.590 178 R HA -0.021 4.290 4.340 -0.048 0.000 0.274 178 R C -0.467 175.770 176.300 -0.105 0.000 1.061 178 R CA 0.327 56.375 56.100 -0.087 0.000 1.081 178 R CB 0.181 30.444 30.300 -0.062 0.000 0.984 178 R HN 0.252 nan 8.270 nan 0.000 0.448 179 D N 0.628 120.931 120.400 -0.161 0.000 2.689 179 D HA -0.163 4.448 4.640 -0.048 0.000 0.237 179 D C -0.223 175.980 176.300 -0.161 0.000 1.148 179 D CA 1.582 55.457 54.000 -0.209 0.000 0.656 179 D CB -0.989 39.721 40.800 -0.149 0.000 1.050 179 D HN 0.744 nan 8.370 nan 0.000 0.426 180 T N -3.994 110.446 114.554 -0.190 0.000 2.888 180 T HA 0.761 5.083 4.350 -0.048 0.000 0.288 180 T C -0.183 174.410 174.700 -0.178 0.000 1.063 180 T CA -0.529 61.500 62.100 -0.119 0.000 1.010 180 T CB 3.319 72.139 68.868 -0.080 0.000 1.214 180 T HN 0.097 nan 8.240 nan 0.000 0.533 181 S N -0.738 114.899 115.700 -0.105 0.000 2.703 181 S HA 0.757 5.198 4.470 -0.048 0.000 0.273 181 S C -1.197 173.344 174.600 -0.098 0.000 1.178 181 S CA -0.267 57.873 58.200 -0.100 0.000 0.838 181 S CB 1.162 64.336 63.200 -0.042 0.000 1.178 181 S HN 1.435 nan 8.310 nan 0.000 0.494 182 T N 0.007 114.495 114.554 -0.110 0.000 2.918 182 T HA 0.643 4.965 4.350 -0.048 0.000 0.286 182 T C -2.436 172.149 174.700 -0.193 0.000 1.026 182 T CA -1.817 60.236 62.100 -0.078 0.000 1.031 182 T CB 1.305 70.133 68.868 -0.066 0.000 1.046 182 T HN 0.262 nan 8.240 nan 0.000 0.479 183 P HA -0.071 nan 4.420 nan 0.000 0.216 183 P C 1.477 178.741 177.300 -0.060 0.000 1.150 183 P CA 0.992 64.044 63.100 -0.079 0.000 0.837 183 P CB 0.151 31.886 31.700 0.058 0.000 0.786 184 K N -0.114 120.126 120.400 -0.266 0.000 2.025 184 K HA -0.099 4.192 4.320 -0.048 0.000 0.207 184 K C 1.986 178.311 176.600 -0.459 0.000 1.049 184 K CA 1.485 57.306 56.287 -0.777 0.000 0.933 184 K CB -0.611 31.303 32.500 -0.976 0.000 0.714 184 K HN -0.049 nan 8.250 nan 0.000 0.438 185 A N 0.793 123.446 122.820 -0.277 0.000 1.933 185 A HA -0.091 4.200 4.320 -0.048 0.000 0.218 185 A C 2.203 179.705 177.584 -0.137 0.000 1.175 185 A CA 1.518 53.440 52.037 -0.192 0.000 0.628 185 A CB -0.514 18.407 19.000 -0.130 0.000 0.814 185 A HN 0.190 nan 8.150 nan 0.000 0.444 186 V N -0.364 119.510 119.914 -0.067 0.000 2.427 186 V HA -0.183 3.908 4.120 -0.048 0.000 0.248 186 V C 2.998 179.130 176.094 0.063 0.000 1.051 186 V CA 1.737 64.077 62.300 0.067 0.000 1.048 186 V CB -1.046 30.869 31.823 0.155 0.000 0.666 186 V HN 0.611 nan 8.190 nan 0.000 0.456 187 A N 0.420 123.277 122.820 0.061 0.000 1.873 187 A HA -0.192 4.099 4.320 -0.048 0.000 0.215 187 A C 2.091 179.721 177.584 0.077 0.000 1.186 187 A CA 1.874 53.998 52.037 0.145 0.000 0.616 187 A CB -0.615 18.597 19.000 0.354 0.000 0.823 187 A HN 0.562 nan 8.150 nan 0.000 0.442 188 N N 0.354 119.039 118.700 -0.024 0.000 2.120 188 N HA -0.089 4.622 4.740 -0.048 0.000 0.188 188 N C 1.967 177.436 175.510 -0.069 0.000 1.024 188 N CA 1.619 54.641 53.050 -0.047 0.000 0.852 188 N CB -0.466 37.949 38.487 -0.120 0.000 1.003 188 N HN 0.422 nan 8.380 nan 0.000 0.424 189 S N 1.052 116.672 115.700 -0.134 0.000 2.383 189 S HA -0.051 4.390 4.470 -0.048 0.000 0.227 189 S C 1.900 176.474 174.600 -0.043 0.000 1.026 189 S CA 0.370 58.434 58.200 -0.227 0.000 0.981 189 S CB -0.216 62.642 63.200 -0.571 0.000 0.818 189 S HN 0.202 nan 8.310 nan 0.000 0.472 190 L N 2.568 123.855 121.223 0.108 0.000 2.093 190 L HA -0.025 4.286 4.340 -0.048 0.000 0.208 190 L C 1.804 178.777 176.870 0.171 0.000 1.085 190 L CA 1.610 56.600 54.840 0.249 0.000 0.755 190 L CB -0.824 41.328 42.059 0.156 0.000 0.904 190 L HN 0.329 nan 8.230 nan 0.000 0.435 191 N N -0.770 117.986 118.700 0.092 0.000 2.058 191 N HA -0.224 4.487 4.740 -0.048 0.000 0.191 191 N C 1.749 177.298 175.510 0.064 0.000 1.037 191 N CA 1.265 54.355 53.050 0.066 0.000 0.848 191 N CB 0.017 38.532 38.487 0.048 0.000 1.021 191 N HN 0.388 nan 8.380 nan 0.000 0.422 192 K N 0.556 120.973 120.400 0.028 0.000 2.063 192 K HA -0.149 4.142 4.320 -0.048 0.000 0.208 192 K C 2.179 178.805 176.600 0.042 0.000 1.048 192 K CA 1.089 57.378 56.287 0.004 0.000 0.928 192 K CB -0.234 32.227 32.500 -0.065 0.000 0.713 192 K HN 0.293 nan 8.250 nan 0.000 0.442 193 L N 0.275 121.553 121.223 0.092 0.000 2.044 193 L HA -0.081 4.231 4.340 -0.048 0.000 0.205 193 L C 2.602 179.646 176.870 0.289 0.000 1.075 193 L CA 1.087 56.015 54.840 0.147 0.000 0.747 193 L CB -0.457 41.718 42.059 0.194 0.000 0.903 193 L HN 0.163 nan 8.230 nan 0.000 0.435 194 A N -0.743 122.308 122.820 0.386 0.000 2.021 194 A HA 0.098 4.390 4.320 -0.048 0.000 0.216 194 A C 1.965 179.699 177.584 0.250 0.000 1.163 194 A CA 0.962 53.231 52.037 0.386 0.000 0.676 194 A CB -0.086 19.084 19.000 0.282 0.000 0.818 194 A HN 0.408 nan 8.150 nan 0.000 0.453 195 L N -2.450 118.873 121.223 0.166 0.000 2.948 195 L HA 0.286 4.598 4.340 -0.048 0.000 0.259 195 L C 1.642 178.564 176.870 0.086 0.000 1.136 195 L CA 0.087 55.002 54.840 0.124 0.000 0.959 195 L CB -0.068 42.038 42.059 0.078 0.000 1.370 195 L HN 0.339 nan 8.230 nan 0.000 0.552 196 G N -0.086 108.758 108.800 0.073 0.000 2.485 196 G HA2 0.050 3.981 3.960 -0.048 0.000 0.260 196 G HA3 0.050 3.981 3.960 -0.048 0.000 0.260 196 G C 0.330 175.251 174.900 0.034 0.000 1.459 196 G CA -0.272 44.852 45.100 0.040 0.000 1.060 196 G HN 0.127 nan 8.290 nan 0.000 0.546 197 N N -0.614 118.093 118.700 0.013 0.000 2.234 197 N HA 0.060 4.772 4.740 -0.048 0.000 0.227 197 N C 1.881 177.390 175.510 -0.003 0.000 1.151 197 N CA -0.089 52.965 53.050 0.007 0.000 0.865 197 N CB 1.357 39.844 38.487 0.001 0.000 1.066 197 N HN 0.136 nan 8.380 nan 0.000 0.515 198 V N 0.737 120.646 119.914 -0.008 0.000 2.407 198 V HA -0.068 4.023 4.120 -0.048 0.000 0.248 198 V C 1.092 177.186 176.094 -0.001 0.000 1.055 198 V CA 1.295 63.586 62.300 -0.016 0.000 1.049 198 V CB -0.118 31.685 31.823 -0.033 0.000 0.662 198 V HN 0.223 nan 8.190 nan 0.000 0.455 199 L N 1.014 122.238 121.223 0.001 0.000 2.334 199 L HA 0.420 4.732 4.340 -0.048 0.000 0.276 199 L C 0.034 176.902 176.870 -0.002 0.000 1.014 199 L CA -0.748 54.086 54.840 -0.009 0.000 0.815 199 L CB 1.409 43.450 42.059 -0.029 0.000 1.268 199 L HN 0.302 nan 8.230 nan 0.000 0.428 200 N N 1.561 120.254 118.700 -0.011 0.000 2.399 200 N HA 0.151 4.863 4.740 -0.048 0.000 0.250 200 N C 0.891 176.397 175.510 -0.007 0.000 1.272 200 N CA 0.184 53.229 53.050 -0.008 0.000 0.928 200 N CB 0.788 39.267 38.487 -0.013 0.000 1.158 200 N HN 0.690 nan 8.380 nan 0.000 0.463 201 A N 0.706 123.524 122.820 -0.004 0.000 1.940 201 A HA -0.314 3.977 4.320 -0.048 0.000 0.221 201 A C 2.066 179.639 177.584 -0.017 0.000 1.190 201 A CA 2.116 54.151 52.037 -0.003 0.000 0.647 201 A CB -0.942 18.056 19.000 -0.004 0.000 0.821 201 A HN 0.858 nan 8.150 nan 0.000 0.457 202 K N -0.820 119.563 120.400 -0.028 0.000 2.031 202 K HA -0.021 4.270 4.320 -0.048 0.000 0.205 202 K C 1.788 178.348 176.600 -0.067 0.000 1.049 202 K CA 1.381 57.642 56.287 -0.044 0.000 0.939 202 K CB -0.167 32.309 32.500 -0.041 0.000 0.717 202 K HN 0.254 nan 8.250 nan 0.000 0.438 203 V N 1.632 121.506 119.914 -0.067 0.000 2.548 203 V HA -0.169 3.923 4.120 -0.048 0.000 0.249 203 V C 2.285 178.326 176.094 -0.088 0.000 1.055 203 V CA 1.651 63.889 62.300 -0.103 0.000 1.065 203 V CB -0.325 31.445 31.823 -0.089 0.000 0.681 203 V HN 0.371 nan 8.190 nan 0.000 0.462 204 K N 0.712 121.099 120.400 -0.023 0.000 2.148 204 K HA -0.106 4.185 4.320 -0.048 0.000 0.204 204 K C 2.113 178.743 176.600 0.051 0.000 1.050 204 K CA 1.371 57.693 56.287 0.059 0.000 0.942 204 K CB -0.261 32.284 32.500 0.075 0.000 0.724 204 K HN 0.410 nan 8.250 nan 0.000 0.446 205 A N 1.150 123.957 122.820 -0.022 0.000 1.930 205 A HA -0.082 4.209 4.320 -0.048 0.000 0.217 205 A C 2.014 179.523 177.584 -0.124 0.000 1.175 205 A CA 1.237 53.240 52.037 -0.057 0.000 0.627 205 A CB -0.462 18.498 19.000 -0.067 0.000 0.815 205 A HN 0.336 nan 8.150 nan 0.000 0.443 206 I N -2.109 118.337 120.570 -0.206 0.000 2.202 206 I HA -0.228 3.914 4.170 -0.048 0.000 0.242 206 I C 2.459 178.211 176.117 -0.608 0.000 1.091 206 I CA 1.535 62.570 61.300 -0.441 0.000 1.368 206 I CB -0.463 37.196 38.000 -0.569 0.000 1.058 206 I HN 0.477 nan 8.210 nan 0.000 0.410 207 Y N 2.030 122.016 120.300 -0.524 0.000 2.097 207 Y HA -0.318 4.204 4.550 -0.046 0.000 0.282 207 Y C 2.656 178.547 175.900 -0.014 0.000 1.152 207 Y CA 1.680 59.616 58.100 -0.274 0.000 1.136 207 Y CB -0.655 37.752 38.460 -0.088 0.000 0.975 207 Y HN 0.190 nan 8.280 nan 0.000 0.498 208 Q N -0.138 119.640 119.800 -0.037 0.000 2.112 208 Q HA -0.243 4.069 4.340 -0.048 0.000 0.206 208 Q C 1.992 177.979 176.000 -0.021 0.000 0.987 208 Q CA 1.737 57.544 55.803 0.006 0.000 0.858 208 Q CB -0.346 28.441 28.738 0.082 0.000 0.905 208 Q HN 0.617 nan 8.270 nan 0.000 0.420 209 N N -0.669 117.994 118.700 -0.062 0.000 2.396 209 N HA -0.117 4.595 4.740 -0.048 0.000 0.180 209 N C 1.274 176.877 175.510 0.155 0.000 1.028 209 N CA 0.652 53.699 53.050 -0.006 0.000 0.893 209 N CB 0.050 38.518 38.487 -0.032 0.000 0.967 209 N HN 0.351 nan 8.380 nan 0.000 0.440 210 W N 1.831 123.111 121.300 -0.034 0.000 2.409 210 W HA 0.105 4.735 4.660 -0.050 0.000 0.299 210 W C 2.127 178.597 176.519 -0.081 0.000 1.203 210 W CA 0.084 57.411 57.345 -0.031 0.000 1.298 210 W CB -0.958 28.515 29.460 0.020 0.000 1.127 210 W HN 0.012 nan 8.180 nan 0.000 0.528 211 L N 0.228 121.507 121.223 0.093 0.000 2.017 211 L HA -0.214 4.097 4.340 -0.048 0.000 0.208 211 L C 2.374 179.273 176.870 0.048 0.000 1.073 211 L CA 1.439 56.281 54.840 0.003 0.000 0.745 211 L CB -0.834 41.182 42.059 -0.072 0.000 0.894 211 L HN -0.108 nan 8.230 nan 0.000 0.432 212 K N -0.067 120.385 120.400 0.087 0.000 2.152 212 K HA -0.119 4.173 4.320 -0.048 0.000 0.206 212 K C 1.837 178.458 176.600 0.035 0.000 1.048 212 K CA 1.236 57.572 56.287 0.081 0.000 0.933 212 K CB -0.386 32.129 32.500 0.024 0.000 0.721 212 K HN 0.393 nan 8.250 nan 0.000 0.447 213 G N 1.104 109.925 108.800 0.035 0.000 2.920 213 G HA2 -0.127 3.805 3.960 -0.048 0.000 0.208 213 G HA3 -0.127 3.805 3.960 -0.048 0.000 0.208 213 G C 0.197 175.047 174.900 -0.083 0.000 1.159 213 G CA -0.376 44.723 45.100 -0.001 0.000 0.784 213 G HN 0.193 nan 8.290 nan 0.000 0.535 214 N N 0.976 119.622 118.700 -0.091 0.000 2.412 214 N HA 0.054 4.765 4.740 -0.048 0.000 0.258 214 N C 1.542 176.936 175.510 -0.194 0.000 1.236 214 N CA 1.009 53.958 53.050 -0.168 0.000 0.882 214 N CB 0.932 39.333 38.487 -0.144 0.000 1.066 214 N HN 0.048 nan 8.380 nan 0.000 0.465 215 T N -1.852 112.523 114.554 -0.299 0.000 3.054 215 T HA 0.042 4.364 4.350 -0.048 0.000 0.255 215 T C 1.119 175.716 174.700 -0.172 0.000 1.035 215 T CA 0.506 62.452 62.100 -0.256 0.000 0.941 215 T CB -0.398 68.222 68.868 -0.413 0.000 1.026 215 T HN 0.543 nan 8.240 nan 0.000 0.533 216 T N -2.468 111.988 114.554 -0.164 0.000 3.044 216 T HA 0.397 4.718 4.350 -0.048 0.000 0.260 216 T C 1.540 176.175 174.700 -0.109 0.000 1.019 216 T CA 0.239 62.271 62.100 -0.114 0.000 0.921 216 T CB 0.155 68.959 68.868 -0.107 0.000 1.053 216 T HN 0.340 nan 8.240 nan 0.000 0.533 217 G N 0.590 109.323 108.800 -0.112 0.000 3.690 217 G HA2 0.240 4.172 3.960 -0.048 0.000 0.283 217 G HA3 0.240 4.172 3.960 -0.048 0.000 0.283 217 G C 0.463 175.318 174.900 -0.075 0.000 1.057 217 G CA -0.314 44.723 45.100 -0.106 0.000 0.821 217 G HN 0.264 nan 8.290 nan 0.000 0.526 218 D N 1.333 121.697 120.400 -0.059 0.000 2.218 218 D HA -0.051 4.561 4.640 -0.048 0.000 0.204 218 D C 2.351 178.628 176.300 -0.038 0.000 0.976 218 D CA 1.136 55.111 54.000 -0.042 0.000 0.853 218 D CB 0.231 41.011 40.800 -0.033 0.000 0.939 218 D HN 0.376 nan 8.370 nan 0.000 0.481 219 A N -0.343 122.453 122.820 -0.040 0.000 2.308 219 A HA 0.165 4.457 4.320 -0.048 0.000 0.217 219 A C 1.588 179.146 177.584 -0.043 0.000 1.216 219 A CA -0.062 51.955 52.037 -0.033 0.000 0.864 219 A CB 0.342 19.333 19.000 -0.015 0.000 0.902 219 A HN 0.020 nan 8.150 nan 0.000 0.499 220 R N -0.912 119.553 120.500 -0.059 0.000 1.888 220 R HA 0.447 4.758 4.340 -0.048 0.000 0.123 220 R C 1.271 177.535 176.300 -0.060 0.000 1.949 220 R CA -0.166 55.893 56.100 -0.069 0.000 1.713 220 R CB -0.410 29.831 30.300 -0.099 0.000 1.367 220 R HN 0.229 nan 8.270 nan 0.000 0.489 221 I N 1.635 122.169 120.570 -0.060 0.000 2.286 221 I HA -0.232 3.909 4.170 -0.048 0.000 0.248 221 I C 2.419 178.521 176.117 -0.025 0.000 1.115 221 I CA 1.354 62.632 61.300 -0.036 0.000 1.392 221 I CB -0.266 37.721 38.000 -0.021 0.000 1.065 221 I HN 0.265 nan 8.210 nan 0.000 0.418 222 R N 0.694 121.178 120.500 -0.026 0.000 2.152 222 R HA -0.095 4.217 4.340 -0.048 0.000 0.232 222 R C 2.187 178.467 176.300 -0.033 0.000 1.117 222 R CA 1.298 57.390 56.100 -0.012 0.000 0.981 222 R CB -0.319 29.974 30.300 -0.011 0.000 0.870 222 R HN 0.343 nan 8.270 nan 0.000 0.451 223 A N 0.640 123.432 122.820 -0.047 0.000 2.208 223 A HA -0.033 4.258 4.320 -0.048 0.000 0.209 223 A C 1.761 179.296 177.584 -0.080 0.000 1.161 223 A CA 0.915 52.916 52.037 -0.059 0.000 0.782 223 A CB 0.011 18.981 19.000 -0.051 0.000 0.816 223 A HN 0.327 nan 8.150 nan 0.000 0.477 224 S N -0.746 114.904 115.700 -0.084 0.000 2.557 224 S HA 0.368 4.809 4.470 -0.048 0.000 0.223 224 S C 0.311 174.811 174.600 -0.168 0.000 0.969 224 S CA 0.252 58.387 58.200 -0.108 0.000 0.927 224 S CB -0.804 62.347 63.200 -0.081 0.000 0.806 224 S HN 0.913 nan 8.310 nan 0.000 0.489 225 V N -2.589 117.207 119.914 -0.196 0.000 3.001 225 V HA 0.750 4.842 4.120 -0.048 0.000 0.314 225 V C -3.238 172.600 176.094 -0.427 0.000 1.099 225 V CA -2.814 59.256 62.300 -0.383 0.000 0.989 225 V CB 0.697 32.387 31.823 -0.222 0.000 1.040 225 V HN -0.073 nan 8.190 nan 0.000 0.434 226 P HA 0.299 nan 4.420 nan 0.000 0.268 226 P C 0.795 177.942 177.300 -0.256 0.000 1.208 226 P CA 0.471 63.273 63.100 -0.497 0.000 0.777 226 P CB 0.856 32.145 31.700 -0.686 0.000 0.875 227 A N 2.442 125.196 122.820 -0.111 0.000 2.019 227 A HA -0.196 4.095 4.320 -0.048 0.000 0.219 227 A C 1.459 179.084 177.584 0.069 0.000 1.164 227 A CA 1.906 53.934 52.037 -0.015 0.000 0.644 227 A CB -1.162 17.831 19.000 -0.012 0.000 0.805 227 A HN 0.675 nan 8.150 nan 0.000 0.449 228 D N -1.934 118.534 120.400 0.114 0.000 2.312 228 D HA -0.071 4.541 4.640 -0.048 0.000 0.211 228 D C 0.155 176.690 176.300 0.392 0.000 0.964 228 D CA 0.156 54.290 54.000 0.224 0.000 0.877 228 D CB -0.352 40.582 40.800 0.222 0.000 0.924 228 D HN 0.500 nan 8.370 nan 0.000 0.515 229 W N 0.911 122.237 121.300 0.043 0.000 2.261 229 W HA 0.450 5.081 4.660 -0.048 0.000 0.323 229 W C 0.017 176.595 176.519 0.097 0.000 1.243 229 W CA -1.465 55.924 57.345 0.074 0.000 1.210 229 W CB 0.543 30.040 29.460 0.062 0.000 1.149 229 W HN -0.342 nan 8.180 nan 0.000 0.562 230 V N 4.027 124.156 119.914 0.357 0.000 2.509 230 V HA 0.480 4.571 4.120 -0.048 0.000 0.284 230 V C -0.100 176.257 176.094 0.437 0.000 1.047 230 V CA -0.934 61.555 62.300 0.315 0.000 0.952 230 V CB 1.106 33.057 31.823 0.212 0.000 0.988 230 V HN 0.256 nan 8.190 nan 0.000 0.469 231 V N 3.102 123.212 119.914 0.326 0.000 2.656 231 V HA 0.835 4.927 4.120 -0.048 0.000 0.307 231 V C 0.385 176.638 176.094 0.265 0.000 1.051 231 V CA -0.399 62.066 62.300 0.275 0.000 0.893 231 V CB 2.059 33.974 31.823 0.153 0.000 0.999 231 V HN 0.984 nan 8.190 nan 0.000 0.426 232 G N 3.109 112.066 108.800 0.262 0.000 2.544 232 G HA2 0.751 4.682 3.960 -0.048 0.000 0.313 232 G HA3 0.751 4.682 3.960 -0.048 0.000 0.313 232 G C -1.373 173.560 174.900 0.056 0.000 1.316 232 G CA -0.290 44.932 45.100 0.203 0.000 0.944 232 G HN 0.770 nan 8.290 nan 0.000 0.489 233 D N 0.336 120.721 120.400 -0.024 0.000 2.677 233 D HA 0.630 5.242 4.640 -0.048 0.000 0.298 233 D C -1.355 174.786 176.300 -0.265 0.000 1.250 233 D CA -0.906 53.016 54.000 -0.129 0.000 0.888 233 D CB 2.445 43.166 40.800 -0.131 0.000 1.397 233 D HN 0.301 nan 8.370 nan 0.000 0.461 234 K N 0.507 120.579 120.400 -0.546 0.000 2.581 234 K HA 0.377 4.668 4.320 -0.048 0.000 0.249 234 K C -0.940 175.270 176.600 -0.650 0.000 0.966 234 K CA -0.293 55.631 56.287 -0.605 0.000 0.811 234 K CB 1.442 33.500 32.500 -0.736 0.000 1.223 234 K HN 0.615 nan 8.250 nan 0.000 0.438 235 T N -0.152 114.171 114.554 -0.386 0.000 2.881 235 T HA 0.831 5.152 4.350 -0.048 0.000 0.278 235 T C 0.309 174.863 174.700 -0.244 0.000 0.982 235 T CA -0.667 61.245 62.100 -0.314 0.000 0.989 235 T CB 1.575 70.304 68.868 -0.231 0.000 1.058 235 T HN 0.593 nan 8.240 nan 0.000 0.529 236 G N -0.194 108.482 108.800 -0.207 0.000 2.741 236 G HA2 0.526 4.457 3.960 -0.048 0.000 0.293 236 G HA3 0.526 4.457 3.960 -0.048 0.000 0.293 236 G C -1.175 173.659 174.900 -0.110 0.000 1.457 236 G CA -0.815 44.226 45.100 -0.098 0.000 1.098 236 G HN 0.735 nan 8.290 nan 0.000 0.536 237 S N 1.267 116.935 115.700 -0.054 0.000 2.746 237 S HA 0.205 4.647 4.470 -0.048 0.000 0.273 237 S C 0.736 175.386 174.600 0.084 0.000 1.172 237 S CA -0.515 57.654 58.200 -0.052 0.000 1.116 237 S CB 0.993 64.117 63.200 -0.127 0.000 1.057 237 S HN 0.701 nan 8.310 nan 0.000 0.483 238 c N 1.556 120.235 118.600 0.132 0.000 2.419 238 c HA 0.130 4.671 4.570 -0.048 0.000 0.281 238 c C 2.125 176.315 174.090 0.166 0.000 1.336 238 c CA 1.159 57.586 56.329 0.163 0.000 1.770 238 c CB -1.423 41.197 42.510 0.183 0.000 1.929 238 c HN 1.217 nan 8.230 nan 0.000 0.509 239 G N -0.293 108.619 108.800 0.186 0.000 2.147 239 G HA2 0.111 4.043 3.960 -0.048 0.000 0.244 239 G HA3 0.111 4.043 3.960 -0.048 0.000 0.244 239 G C -0.119 174.844 174.900 0.105 0.000 1.005 239 G CA 0.369 45.557 45.100 0.147 0.000 0.713 239 G HN 1.343 nan 8.290 nan 0.000 0.515 240 A N -1.612 121.292 122.820 0.141 0.000 2.566 240 A HA 0.742 5.033 4.320 -0.048 0.000 0.297 240 A C 0.265 177.989 177.584 0.234 0.000 1.059 240 A CA 0.266 52.373 52.037 0.116 0.000 0.691 240 A CB 0.464 19.581 19.000 0.195 0.000 1.282 240 A HN 1.481 nan 8.150 nan 0.000 0.401 241 Y N 0.356 120.680 120.300 0.040 0.000 4.079 241 Y HA -0.238 4.284 4.550 -0.046 0.000 0.223 241 Y C 1.693 177.618 175.900 0.041 0.000 1.155 241 Y CA 1.785 59.902 58.100 0.028 0.000 1.805 241 Y CB -1.454 37.025 38.460 0.031 0.000 1.571 241 Y HN 2.506 nan 8.280 nan 0.000 0.654 242 G N -0.134 108.748 108.800 0.137 0.000 2.258 242 G HA2 -0.320 3.611 3.960 -0.048 0.000 0.274 242 G HA3 -0.320 3.611 3.960 -0.048 0.000 0.274 242 G C 0.128 175.174 174.900 0.244 0.000 1.021 242 G CA 0.600 45.795 45.100 0.158 0.000 0.798 242 G HN 0.557 nan 8.290 nan 0.000 0.507 243 T N 0.703 115.409 114.554 0.254 0.000 2.729 243 T HA 0.663 4.985 4.350 -0.048 0.000 0.296 243 T C 0.463 175.273 174.700 0.183 0.000 0.928 243 T CA 0.655 62.901 62.100 0.243 0.000 1.045 243 T CB 1.512 70.525 68.868 0.241 0.000 0.902 243 T HN 1.470 nan 8.240 nan 0.000 0.500 244 A N 4.321 127.211 122.820 0.117 0.000 2.594 244 A HA 0.897 5.188 4.320 -0.048 0.000 0.291 244 A C -0.782 176.734 177.584 -0.112 0.000 1.105 244 A CA -1.144 50.851 52.037 -0.070 0.000 0.694 244 A CB 1.678 20.527 19.000 -0.252 0.000 1.291 244 A HN 0.860 nan 8.150 nan 0.000 0.410 245 N N -0.089 118.459 118.700 -0.253 0.000 3.179 245 N HA 0.704 5.416 4.740 -0.048 0.000 0.250 245 N C -1.856 173.409 175.510 -0.410 0.000 1.507 245 N CA -0.502 52.281 53.050 -0.445 0.000 0.883 245 N CB 1.460 39.357 38.487 -0.984 0.000 1.435 245 N HN 0.551 nan 8.380 nan 0.000 0.532 246 D N -2.095 118.044 120.400 -0.435 0.000 2.745 246 D HA 0.382 4.993 4.640 -0.048 0.000 0.221 246 D C -1.980 174.234 176.300 -0.142 0.000 1.237 246 D CA -0.385 53.427 54.000 -0.313 0.000 0.781 246 D CB 1.057 41.728 40.800 -0.216 0.000 1.575 246 D HN 0.587 nan 8.370 nan 0.000 0.482 247 Y N 0.468 120.722 120.300 -0.077 0.000 2.512 247 Y HA 0.948 5.472 4.550 -0.042 0.000 0.348 247 Y C -1.112 174.784 175.900 -0.006 0.000 0.990 247 Y CA -1.137 56.977 58.100 0.023 0.000 1.033 247 Y CB 1.649 40.192 38.460 0.138 0.000 1.259 247 Y HN 0.516 nan 8.280 nan 0.000 0.461 248 A N 1.694 124.648 122.820 0.223 0.000 2.612 248 A HA 0.740 5.032 4.320 -0.048 0.000 0.293 248 A C -2.087 175.509 177.584 0.019 0.000 1.075 248 A CA -0.900 51.195 52.037 0.096 0.000 0.680 248 A CB 1.555 20.569 19.000 0.023 0.000 1.279 248 A HN 0.749 nan 8.150 nan 0.000 0.411 249 V N 1.765 121.606 119.914 -0.122 0.000 2.370 249 V HA 0.447 4.538 4.120 -0.048 0.000 0.283 249 V C -0.433 175.330 176.094 -0.552 0.000 1.023 249 V CA -0.096 61.949 62.300 -0.425 0.000 0.857 249 V CB 0.967 32.371 31.823 -0.699 0.000 0.985 249 V HN 0.628 nan 8.190 nan 0.000 0.443 250 I N 4.175 124.487 120.570 -0.431 0.000 2.354 250 I HA 0.359 4.501 4.170 -0.048 0.000 0.292 250 I C -0.555 175.361 176.117 -0.334 0.000 0.989 250 I CA -0.305 60.880 61.300 -0.192 0.000 1.188 250 I CB 1.537 39.567 38.000 0.050 0.000 1.342 250 I HN 0.546 nan 8.210 nan 0.000 0.457 251 W N 7.579 128.855 121.300 -0.039 0.000 2.296 251 W HA 0.338 4.970 4.660 -0.047 0.000 0.333 251 W C -2.466 173.858 176.519 -0.326 0.000 0.931 251 W CA -1.706 55.555 57.345 -0.141 0.000 1.538 251 W CB 0.783 30.196 29.460 -0.079 0.000 1.417 251 W HN 0.208 nan 8.180 nan 0.000 0.380 255 N N 1.468 120.109 118.700 -0.097 0.000 2.754 255 N HA -0.230 4.482 4.740 -0.048 0.000 0.248 255 N C -0.942 174.513 175.510 -0.091 0.000 1.093 255 N CA 1.260 54.271 53.050 -0.066 0.000 0.699 255 N CB -0.474 37.996 38.487 -0.028 0.000 1.016 255 N HN 0.587 nan 8.380 nan 0.000 0.552 256 R N -0.554 119.865 120.500 -0.135 0.000 2.733 256 R HA 0.726 5.037 4.340 -0.048 0.000 0.272 256 R C -1.353 174.876 176.300 -0.118 0.000 1.029 256 R CA -0.196 55.821 56.100 -0.140 0.000 0.888 256 R CB 1.126 31.294 30.300 -0.219 0.000 1.251 256 R HN 0.080 nan 8.270 nan 0.000 0.464 257 A N 2.285 125.048 122.820 -0.095 0.000 2.351 257 A HA 0.510 4.801 4.320 -0.048 0.000 0.257 257 A C -2.321 175.191 177.584 -0.121 0.000 1.087 257 A CA -1.284 50.713 52.037 -0.067 0.000 0.798 257 A CB 0.045 19.018 19.000 -0.046 0.000 1.033 257 A HN 0.383 nan 8.150 nan 0.000 0.488 258 P HA 0.225 nan 4.420 nan 0.000 0.266 258 P C -0.961 176.203 177.300 -0.226 0.000 1.193 258 P CA 0.482 63.405 63.100 -0.295 0.000 0.770 258 P CB 0.309 31.783 31.700 -0.377 0.000 0.836 259 L N 2.895 123.968 121.223 -0.251 0.000 2.354 259 L HA 0.548 4.859 4.340 -0.048 0.000 0.269 259 L C -0.259 176.532 176.870 -0.132 0.000 1.005 259 L CA -0.919 53.841 54.840 -0.133 0.000 0.819 259 L CB 1.646 43.668 42.059 -0.062 0.000 1.311 259 L HN 0.170 nan 8.230 nan 0.000 0.423 260 I N 2.996 123.536 120.570 -0.050 0.000 2.406 260 I HA 0.490 4.631 4.170 -0.048 0.000 0.290 260 I C -0.377 175.780 176.117 0.067 0.000 0.999 260 I CA -0.559 60.743 61.300 0.003 0.000 1.124 260 I CB 2.026 40.055 38.000 0.048 0.000 1.289 260 I HN 0.202 nan 8.210 nan 0.000 0.441 261 V N 4.648 124.621 119.914 0.098 0.000 2.588 261 V HA 0.462 4.553 4.120 -0.048 0.000 0.304 261 V C -0.142 176.074 176.094 0.203 0.000 1.042 261 V CA -0.551 61.828 62.300 0.131 0.000 0.877 261 V CB 2.178 34.055 31.823 0.090 0.000 0.996 261 V HN 0.808 nan 8.190 nan 0.000 0.425 262 S N 5.785 121.636 115.700 0.252 0.000 2.707 262 S HA 0.716 5.158 4.470 -0.048 0.000 0.312 262 S C -1.045 173.727 174.600 0.287 0.000 1.116 262 S CA -0.561 57.843 58.200 0.340 0.000 1.078 262 S CB 0.401 63.842 63.200 0.402 0.000 0.997 262 S HN 0.487 nan 8.310 nan 0.000 0.477 263 I N 5.294 125.966 120.570 0.170 0.000 2.389 263 I HA 0.438 4.579 4.170 -0.048 0.000 0.288 263 I C -1.272 174.763 176.117 -0.136 0.000 0.999 263 I CA -0.606 60.723 61.300 0.049 0.000 1.129 263 I CB 1.043 39.027 38.000 -0.026 0.000 1.288 263 I HN 0.604 nan 8.210 nan 0.000 0.444 264 Y N 3.486 123.653 120.300 -0.222 0.000 2.425 264 Y HA 0.590 5.114 4.550 -0.042 0.000 0.344 264 Y C 0.536 176.228 175.900 -0.347 0.000 0.969 264 Y CA -0.636 57.272 58.100 -0.320 0.000 1.052 264 Y CB 2.418 40.554 38.460 -0.541 0.000 1.215 264 Y HN 0.632 nan 8.280 nan 0.000 0.451 265 T N -1.067 113.554 114.554 0.112 0.000 2.900 265 T HA 0.846 5.167 4.350 -0.048 0.000 0.303 265 T C -0.579 174.386 174.700 0.442 0.000 1.142 265 T CA -0.782 61.526 62.100 0.348 0.000 1.007 265 T CB 1.971 71.052 68.868 0.355 0.000 1.156 265 T HN 0.665 nan 8.240 nan 0.000 0.490 266 T N -0.222 114.602 114.554 0.451 0.000 2.883 266 T HA 0.845 5.166 4.350 -0.048 0.000 0.301 266 T C -0.820 173.950 174.700 0.115 0.000 1.158 266 T CA -1.034 61.236 62.100 0.283 0.000 1.007 266 T CB 2.259 71.263 68.868 0.227 0.000 1.186 266 T HN 0.801 nan 8.240 nan 0.000 0.499 267 R N -0.002 120.533 120.500 0.057 0.000 2.888 267 R HA 0.635 4.946 4.340 -0.048 0.000 0.266 267 R C 0.888 177.210 176.300 0.037 0.000 1.020 267 R CA -0.960 55.082 56.100 -0.097 0.000 0.963 267 R CB 1.237 31.453 30.300 -0.140 0.000 1.197 267 R HN 0.459 nan 8.270 nan 0.000 0.481 268 K N -0.060 120.330 120.400 -0.017 0.000 2.155 268 K HA 0.138 4.429 4.320 -0.048 0.000 0.203 268 K C 0.024 176.711 176.600 0.144 0.000 1.052 268 K CA 0.983 57.304 56.287 0.056 0.000 0.948 268 K CB 0.117 32.620 32.500 0.004 0.000 0.728 268 K HN 0.378 nan 8.250 nan 0.000 0.448 269 S N 0.786 116.522 115.700 0.060 0.000 2.509 269 S HA 0.230 4.671 4.470 -0.048 0.000 0.297 269 S C 0.945 175.373 174.600 -0.287 0.000 1.118 269 S CA -0.715 57.467 58.200 -0.030 0.000 1.074 269 S CB 2.631 65.793 63.200 -0.063 0.000 1.038 269 S HN 0.112 nan 8.310 nan 0.000 0.498 270 K N 1.558 121.533 120.400 -0.708 0.000 2.113 270 K HA -0.185 4.106 4.320 -0.048 0.000 0.208 270 K C 0.381 176.645 176.600 -0.559 0.000 1.047 270 K CA 1.633 57.147 56.287 -1.290 0.000 0.928 270 K CB -0.024 31.926 32.500 -0.917 0.000 0.716 270 K HN 0.545 nan 8.250 nan 0.000 0.446 271 D N 1.022 121.236 120.400 -0.310 0.000 2.349 271 D HA -0.029 4.583 4.640 -0.048 0.000 0.215 271 D C -0.349 175.872 176.300 -0.132 0.000 1.016 271 D CA 0.341 54.233 54.000 -0.181 0.000 0.870 271 D CB 0.008 40.732 40.800 -0.126 0.000 0.917 271 D HN 0.225 nan 8.370 nan 0.000 0.524 272 D N 1.702 122.024 120.400 -0.132 0.000 2.455 272 D HA 0.057 4.668 4.640 -0.048 0.000 0.241 272 D C 0.573 176.836 176.300 -0.062 0.000 1.138 272 D CA 0.567 54.519 54.000 -0.080 0.000 0.877 272 D CB 1.131 41.889 40.800 -0.069 0.000 1.187 272 D HN -0.077 nan 8.370 nan 0.000 0.451 273 K N 1.625 121.987 120.400 -0.064 0.000 2.098 273 K HA 0.170 4.462 4.320 -0.048 0.000 0.261 273 K C 0.666 177.235 176.600 -0.052 0.000 0.987 273 K CA -0.735 55.480 56.287 -0.120 0.000 0.916 273 K CB 1.055 33.451 32.500 -0.173 0.000 1.039 273 K HN 0.572 nan 8.250 nan 0.000 0.455 274 H N -0.979 118.134 119.070 0.071 0.000 2.660 274 H HA 0.125 4.653 4.556 -0.047 0.000 0.374 274 H C -0.655 174.749 175.328 0.126 0.000 1.291 274 H CA -0.407 55.709 56.048 0.114 0.000 1.437 274 H CB 1.113 30.932 29.762 0.094 0.000 1.509 274 H HN 0.303 nan 8.280 nan 0.000 0.614 275 S N 0.691 116.624 115.700 0.388 0.000 2.667 275 S HA 0.100 4.542 4.470 -0.048 0.000 0.304 275 S C 0.145 174.845 174.600 0.168 0.000 1.135 275 S CA -0.842 57.514 58.200 0.259 0.000 1.125 275 S CB 0.603 63.964 63.200 0.268 0.000 0.996 275 S HN 0.588 nan 8.310 nan 0.000 0.474 276 D N 3.618 124.112 120.400 0.156 0.000 2.117 276 D HA -0.078 4.533 4.640 -0.048 0.000 0.198 276 D C 1.608 177.907 176.300 -0.000 0.000 0.982 276 D CA 1.049 55.081 54.000 0.053 0.000 0.828 276 D CB 0.122 40.953 40.800 0.051 0.000 0.967 276 D HN 0.498 nan 8.370 nan 0.000 0.464 277 K N 0.186 120.587 120.400 0.002 0.000 2.103 277 K HA -0.067 4.225 4.320 -0.048 0.000 0.207 277 K C 1.930 178.484 176.600 -0.077 0.000 1.048 277 K CA 1.159 57.426 56.287 -0.033 0.000 0.930 277 K CB -0.175 32.312 32.500 -0.022 0.000 0.716 277 K HN -0.008 nan 8.250 nan 0.000 0.444 278 T N 0.439 114.928 114.554 -0.108 0.000 2.904 278 T HA 0.003 4.324 4.350 -0.048 0.000 0.267 278 T C 1.682 176.278 174.700 -0.174 0.000 1.059 278 T CA 1.092 63.054 62.100 -0.229 0.000 1.137 278 T CB -0.092 68.480 68.868 -0.493 0.000 0.879 278 T HN 0.134 nan 8.240 nan 0.000 0.467 279 I N 1.233 121.741 120.570 -0.104 0.000 2.286 279 I HA -0.093 4.048 4.170 -0.048 0.000 0.245 279 I C 2.884 178.956 176.117 -0.075 0.000 1.104 279 I CA 0.924 62.175 61.300 -0.082 0.000 1.397 279 I CB -0.387 37.570 38.000 -0.071 0.000 1.072 279 I HN 0.171 nan 8.210 nan 0.000 0.417 280 A N 0.367 123.144 122.820 -0.071 0.000 1.933 280 A HA -0.250 4.041 4.320 -0.048 0.000 0.218 280 A C 2.203 179.742 177.584 -0.076 0.000 1.175 280 A CA 2.000 53.997 52.037 -0.067 0.000 0.628 280 A CB -0.482 18.481 19.000 -0.062 0.000 0.814 280 A HN 0.399 nan 8.150 nan 0.000 0.444 281 E N 0.245 120.392 120.200 -0.089 0.000 2.072 281 E HA 0.001 4.323 4.350 -0.048 0.000 0.191 281 E C 1.995 178.536 176.600 -0.098 0.000 0.985 281 E CA 1.467 57.809 56.400 -0.097 0.000 0.801 281 E CB -0.467 29.168 29.700 -0.110 0.000 0.750 281 E HN 0.439 nan 8.360 nan 0.000 0.452 282 A N -0.038 122.722 122.820 -0.099 0.000 1.933 282 A HA -0.171 4.120 4.320 -0.048 0.000 0.218 282 A C 2.421 179.982 177.584 -0.038 0.000 1.175 282 A CA 1.906 53.899 52.037 -0.074 0.000 0.628 282 A CB -0.987 17.974 19.000 -0.065 0.000 0.814 282 A HN 0.327 nan 8.150 nan 0.000 0.444 283 S N -0.720 114.957 115.700 -0.039 0.000 2.356 283 S HA -0.177 4.264 4.470 -0.048 0.000 0.223 283 S C 2.203 176.779 174.600 -0.041 0.000 1.032 283 S CA 1.395 59.583 58.200 -0.021 0.000 1.005 283 S CB -0.331 62.853 63.200 -0.027 0.000 0.867 283 S HN 0.619 nan 8.310 nan 0.000 0.449 284 R N 0.280 120.739 120.500 -0.069 0.000 2.083 284 R HA -0.046 4.265 4.340 -0.048 0.000 0.237 284 R C 2.300 178.538 176.300 -0.102 0.000 1.137 284 R CA 1.927 57.973 56.100 -0.089 0.000 0.951 284 R CB -0.554 29.686 30.300 -0.100 0.000 0.851 284 R HN 0.493 nan 8.270 nan 0.000 0.434 285 I N 0.325 120.825 120.570 -0.116 0.000 2.179 285 I HA -0.250 3.891 4.170 -0.048 0.000 0.242 285 I C 2.639 178.611 176.117 -0.243 0.000 1.088 285 I CA 1.227 62.423 61.300 -0.173 0.000 1.357 285 I CB -0.507 37.389 38.000 -0.174 0.000 1.051 285 I HN 0.194 nan 8.210 nan 0.000 0.409 286 A N 1.239 123.969 122.820 -0.149 0.000 1.908 286 A HA -0.182 4.110 4.320 -0.048 0.000 0.218 286 A C 2.300 179.827 177.584 -0.096 0.000 1.181 286 A CA 1.589 53.570 52.037 -0.094 0.000 0.627 286 A CB -0.876 18.200 19.000 0.127 0.000 0.818 286 A HN 0.419 nan 8.150 nan 0.000 0.445 287 I N -0.892 119.646 120.570 -0.053 0.000 2.493 287 I HA -0.272 3.870 4.170 -0.048 0.000 0.254 287 I C 2.619 178.713 176.117 -0.039 0.000 1.160 287 I CA 1.314 62.609 61.300 -0.008 0.000 1.445 287 I CB -0.353 37.666 38.000 0.032 0.000 1.086 287 I HN 0.453 nan 8.210 nan 0.000 0.433 288 Q N 0.411 120.148 119.800 -0.104 0.000 2.245 288 Q HA -0.002 4.309 4.340 -0.048 0.000 0.201 288 Q C 2.366 178.272 176.000 -0.157 0.000 0.955 288 Q CA 1.144 56.880 55.803 -0.112 0.000 0.870 288 Q CB -0.053 28.607 28.738 -0.130 0.000 0.945 288 Q HN 0.528 nan 8.270 nan 0.000 0.461 289 A N 0.957 123.612 122.820 -0.274 0.000 2.119 289 A HA -0.062 4.230 4.320 -0.048 0.000 0.217 289 A C 1.565 179.064 177.584 -0.141 0.000 1.153 289 A CA 0.759 52.587 52.037 -0.349 0.000 0.692 289 A CB -0.244 18.193 19.000 -0.938 0.000 0.799 289 A HN 0.448 nan 8.150 nan 0.000 0.458 290 I N -3.351 117.171 120.570 -0.080 0.000 3.762 290 I HA 0.430 4.571 4.170 -0.048 0.000 0.333 290 I C -0.240 175.870 176.117 -0.011 0.000 1.566 290 I CA -0.666 60.621 61.300 -0.021 0.000 1.129 290 I CB -0.047 37.949 38.000 -0.007 0.000 1.218 290 I HN -0.076 nan 8.210 nan 0.000 0.456 291 D N 0.000 120.390 120.400 -0.017 0.000 6.856 291 D HA 0.000 4.611 4.640 -0.048 0.000 0.175 291 D CA 0.000 54.003 54.000 0.005 0.000 0.868 291 D CB 0.000 40.805 40.800 0.008 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683