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 3lu0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQGSVTEFLK PRLVDIEQVS STHAKVTLEP LERGFGHTLG NALRRILLSS DATA SEQUENCE MPGCAVTEVE IDGVLHEYST KEGVQEDILE ILLNLKGLAV RVQGKDEVIL DATA SEQUENCE TLNKSGIGPV TAADITHDGD VEIVKPQHVI CHLTDENASI SMRIKVQRGR DATA SEQUENCE GYVPASTRIH SEEDERPIGR LLVDACYSPV ERIAYNVEAA RVEQRTDLDK DATA SEQUENCE LVIEMETNGT IDPEEAIRRA ATILAEQLEA FVDLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 Q N 0.712 120.558 119.800 0.078 0.000 2.165 2 Q HA 0.102 4.442 4.340 0.000 0.000 0.197 2 Q C 1.749 177.784 176.000 0.059 0.000 0.952 2 Q CA 1.453 57.322 55.803 0.109 0.000 0.848 2 Q CB 0.198 28.993 28.738 0.094 0.000 0.931 2 Q HN 1.034 nan 8.270 nan 0.000 0.470 3 G N 0.919 109.739 108.800 0.033 0.000 2.464 3 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 3 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 3 G C 0.772 175.684 174.900 0.020 0.000 1.218 3 G CA 0.402 45.515 45.100 0.021 0.000 0.794 3 G HN 0.276 nan 8.290 nan 0.000 0.542 4 S N -0.618 115.093 115.700 0.017 0.000 2.565 4 S HA 0.331 4.801 4.470 0.000 0.000 0.276 4 S C 0.137 174.752 174.600 0.024 0.000 1.326 4 S CA -0.636 57.574 58.200 0.015 0.000 1.045 4 S CB 1.242 64.447 63.200 0.008 0.000 0.918 4 S HN 0.415 nan 8.310 nan 0.000 0.505 5 V N 5.206 125.131 119.914 0.019 0.000 2.585 5 V HA 0.523 4.643 4.120 0.000 0.000 0.296 5 V C 0.317 176.422 176.094 0.019 0.000 1.035 5 V CA 1.193 63.505 62.300 0.019 0.000 1.084 5 V CB 0.629 32.459 31.823 0.011 0.000 0.953 5 V HN 1.084 nan 8.190 nan 0.000 0.483 6 T N 3.630 118.199 114.554 0.023 0.000 2.718 6 T HA 0.278 4.628 4.350 0.000 0.000 0.306 6 T C 0.634 175.331 174.700 -0.004 0.000 1.485 6 T CA 0.107 62.216 62.100 0.014 0.000 0.997 6 T CB 1.563 70.454 68.868 0.038 0.000 1.504 6 T HN 0.831 nan 8.240 nan 0.000 0.497 7 E N 1.092 121.258 120.200 -0.057 0.000 2.265 7 E HA -0.089 4.261 4.350 0.000 0.000 0.196 7 E C 1.582 178.159 176.600 -0.037 0.000 0.996 7 E CA 1.241 57.571 56.400 -0.116 0.000 0.832 7 E CB -0.435 29.092 29.700 -0.288 0.000 0.756 7 E HN 0.623 nan 8.360 nan 0.000 0.491 8 F N 1.683 121.573 119.950 -0.100 0.000 2.128 8 F HA -0.051 4.476 4.527 0.000 0.000 0.295 8 F C 2.243 178.011 175.800 -0.054 0.000 1.100 8 F CA 0.892 58.850 58.000 -0.070 0.000 1.260 8 F CB -0.099 38.869 39.000 -0.054 0.000 1.009 8 F HN -0.001 nan 8.300 nan 0.000 0.476 9 L N 0.966 122.250 121.223 0.101 0.000 2.141 9 L HA -0.099 4.241 4.340 0.000 0.000 0.209 9 L C 0.683 177.505 176.870 -0.081 0.000 1.094 9 L CA 1.649 56.496 54.840 0.011 0.000 0.763 9 L CB -0.839 41.261 42.059 0.069 0.000 0.908 9 L HN 0.175 nan 8.230 nan 0.000 0.437 10 K N 1.114 121.467 120.400 -0.077 0.000 2.499 10 K HA 0.325 4.645 4.320 0.000 0.000 0.215 10 K C -2.370 174.162 176.600 -0.112 0.000 1.041 10 K CA -1.938 54.298 56.287 -0.085 0.000 1.031 10 K CB 1.091 33.558 32.500 -0.055 0.000 1.479 10 K HN 0.016 nan 8.250 nan 0.000 0.518 11 P HA 0.066 nan 4.420 nan 0.000 0.274 11 P C -0.908 176.332 177.300 -0.100 0.000 1.264 11 P CA -0.363 62.648 63.100 -0.148 0.000 0.795 11 P CB 0.519 32.116 31.700 -0.171 0.000 1.064 12 R N 0.394 120.843 120.500 -0.086 0.000 2.565 12 R HA 0.297 4.637 4.340 0.000 0.000 0.286 12 R C -0.611 175.659 176.300 -0.050 0.000 1.256 12 R CA -0.146 55.918 56.100 -0.059 0.000 1.238 12 R CB -1.104 29.168 30.300 -0.048 0.000 1.153 12 R HN 0.376 nan 8.270 nan 0.000 0.553 13 L N 3.324 124.519 121.223 -0.047 0.000 2.597 13 L HA 0.060 4.400 4.340 0.000 0.000 0.271 13 L C 0.293 177.146 176.870 -0.029 0.000 1.157 13 L CA -0.333 54.484 54.840 -0.039 0.000 0.928 13 L CB -0.005 42.033 42.059 -0.036 0.000 1.216 13 L HN 0.287 nan 8.230 nan 0.000 0.481 14 V N -0.211 119.686 119.914 -0.028 0.000 2.385 14 V HA 0.343 4.463 4.120 0.000 0.000 0.269 14 V C -0.247 175.836 176.094 -0.019 0.000 1.043 14 V CA -0.601 61.686 62.300 -0.022 0.000 0.906 14 V CB 1.446 33.256 31.823 -0.021 0.000 0.995 14 V HN 0.597 nan 8.190 nan 0.000 0.467 15 D N 5.700 126.090 120.400 -0.016 0.000 2.460 15 D HA 0.435 5.075 4.640 0.000 0.000 0.232 15 D C -0.075 176.216 176.300 -0.014 0.000 1.079 15 D CA -0.502 53.490 54.000 -0.014 0.000 0.864 15 D CB 1.207 42.000 40.800 -0.011 0.000 1.048 15 D HN 0.827 nan 8.370 nan 0.000 0.523 16 I N -0.118 120.443 120.570 -0.015 0.000 2.428 16 I HA 0.552 4.722 4.170 0.000 0.000 0.296 16 I C -0.164 175.944 176.117 -0.015 0.000 0.985 16 I CA -0.447 60.841 61.300 -0.019 0.000 1.260 16 I CB 1.729 39.717 38.000 -0.020 0.000 1.389 16 I HN 0.031 nan 8.210 nan 0.000 0.484 17 E N 5.031 125.220 120.200 -0.018 0.000 4.044 17 E HA 0.118 4.468 4.350 0.000 0.000 0.216 17 E C -0.602 175.992 176.600 -0.010 0.000 1.104 17 E CA -0.303 56.092 56.400 -0.007 0.000 1.383 17 E CB 0.696 30.397 29.700 0.002 0.000 1.195 17 E HN 0.726 nan 8.360 nan 0.000 0.442 18 Q N 0.998 120.788 119.800 -0.016 0.000 2.263 18 Q HA 0.100 4.440 4.340 0.000 0.000 0.289 18 Q C -0.599 175.404 176.000 0.005 0.000 1.061 18 Q CA 0.367 56.160 55.803 -0.017 0.000 0.927 18 Q CB 0.617 29.346 28.738 -0.016 0.000 1.154 18 Q HN -0.031 nan 8.270 nan 0.000 0.378 19 V N 4.701 124.627 119.914 0.020 0.000 2.495 19 V HA 0.267 4.387 4.120 0.000 0.000 0.298 19 V C 0.562 176.683 176.094 0.043 0.000 1.031 19 V CA 0.245 62.569 62.300 0.040 0.000 0.871 19 V CB 1.071 32.935 31.823 0.067 0.000 0.988 19 V HN 1.241 nan 8.190 nan 0.000 0.432 20 S N 4.752 120.473 115.700 0.036 0.000 4.150 20 S HA -0.305 4.165 4.470 0.000 0.000 0.541 20 S C 0.641 175.261 174.600 0.034 0.000 1.860 20 S CA 1.585 59.806 58.200 0.036 0.000 4.226 20 S CB -1.467 61.759 63.200 0.043 0.000 0.445 20 S HN 2.344 nan 8.310 nan 0.000 0.470 21 S N -1.683 114.042 115.700 0.042 0.000 2.586 21 S HA 0.529 4.999 4.470 0.000 0.000 0.218 21 S C -0.009 174.619 174.600 0.048 0.000 0.761 21 S CA 0.631 58.853 58.200 0.037 0.000 0.999 21 S CB 0.426 63.645 63.200 0.032 0.000 1.634 21 S HN 1.421 nan 8.310 nan 0.000 0.482 22 T N 0.359 114.954 114.554 0.068 0.000 3.029 22 T HA 0.273 4.623 4.350 0.000 0.000 0.256 22 T C -0.315 174.471 174.700 0.144 0.000 0.914 22 T CA 0.290 62.443 62.100 0.087 0.000 0.880 22 T CB 0.356 69.275 68.868 0.084 0.000 1.246 22 T HN 0.715 nan 8.240 nan 0.000 0.523 23 H N 0.057 119.137 119.070 0.018 0.000 3.085 23 H HA 0.621 5.177 4.556 0.000 0.000 0.356 23 H C -2.184 173.153 175.328 0.014 0.000 1.178 23 H CA -0.025 56.033 56.048 0.016 0.000 1.214 23 H CB 1.891 31.661 29.762 0.014 0.000 1.881 23 H HN 0.239 nan 8.280 nan 0.000 0.538 24 A N 4.996 127.419 122.820 -0.662 0.000 2.509 24 A HA 0.241 4.561 4.320 0.000 0.000 0.282 24 A C -1.013 176.308 177.584 -0.439 0.000 1.054 24 A CA -0.774 51.026 52.037 -0.394 0.000 0.820 24 A CB 1.048 19.951 19.000 -0.163 0.000 1.333 24 A HN 0.610 nan 8.150 nan 0.000 0.409 25 K N 2.563 122.780 120.400 -0.304 0.000 2.349 25 K HA 0.447 4.767 4.320 0.000 0.000 0.289 25 K C -0.923 175.635 176.600 -0.071 0.000 1.064 25 K CA -0.015 56.192 56.287 -0.133 0.000 0.947 25 K CB 0.468 32.977 32.500 0.014 0.000 1.007 25 K HN 0.413 nan 8.250 nan 0.000 0.478 26 V N 4.917 124.797 119.914 -0.057 0.000 2.347 26 V HA 0.188 4.308 4.120 0.000 0.000 0.280 26 V C 0.131 176.217 176.094 -0.013 0.000 1.021 26 V CA -0.768 61.512 62.300 -0.033 0.000 0.847 26 V CB 1.256 33.059 31.823 -0.034 0.000 0.990 26 V HN 0.957 nan 8.190 nan 0.000 0.444 27 T N 3.709 118.257 114.554 -0.009 0.000 2.902 27 T HA 0.833 5.183 4.350 0.000 0.000 0.283 27 T C -0.751 173.945 174.700 -0.007 0.000 1.009 27 T CA -0.708 61.390 62.100 -0.003 0.000 1.051 27 T CB 1.958 70.826 68.868 -0.001 0.000 0.999 27 T HN 0.541 nan 8.240 nan 0.000 0.474 28 L N 1.915 123.135 121.223 -0.005 0.000 2.526 28 L HA 0.649 4.989 4.340 0.000 0.000 0.263 28 L C -1.501 175.365 176.870 -0.008 0.000 0.943 28 L CA -0.408 54.426 54.840 -0.009 0.000 0.859 28 L CB 1.647 43.700 42.059 -0.010 0.000 1.313 28 L HN 1.137 nan 8.230 nan 0.000 0.406 29 E N 3.643 123.835 120.200 -0.013 0.000 2.403 29 E HA 0.568 4.918 4.350 0.000 0.000 0.280 29 E C -3.038 173.550 176.600 -0.019 0.000 1.101 29 E CA -1.569 54.824 56.400 -0.011 0.000 0.856 29 E CB 1.472 31.169 29.700 -0.005 0.000 1.303 29 E HN 0.251 nan 8.360 nan 0.000 0.441 30 P HA 0.447 nan 4.420 nan 0.000 0.284 30 P C -1.003 176.290 177.300 -0.011 0.000 1.292 30 P CA -0.707 62.387 63.100 -0.010 0.000 0.800 30 P CB 0.562 32.257 31.700 -0.008 0.000 1.188 31 L N 0.021 121.250 121.223 0.010 0.000 2.371 31 L HA 0.405 4.745 4.340 0.000 0.000 0.262 31 L C 0.708 177.613 176.870 0.059 0.000 1.006 31 L CA -0.862 53.996 54.840 0.030 0.000 0.818 31 L CB 1.256 43.359 42.059 0.073 0.000 1.354 31 L HN 0.378 nan 8.230 nan 0.000 0.415 32 E N 0.738 120.986 120.200 0.081 0.000 3.136 32 E HA 0.120 4.470 4.350 0.000 0.000 0.271 32 E C 0.007 176.757 176.600 0.250 0.000 1.454 32 E CA -0.445 56.043 56.400 0.145 0.000 1.194 32 E CB 0.535 30.294 29.700 0.098 0.000 1.175 32 E HN 0.308 nan 8.360 nan 0.000 0.726 33 R N -0.097 120.550 120.500 0.244 0.000 2.870 33 R HA 0.290 4.630 4.340 0.000 0.000 0.254 33 R C 0.059 176.442 176.300 0.139 0.000 1.392 33 R CA 0.620 56.820 56.100 0.166 0.000 1.322 33 R CB -0.877 29.488 30.300 0.108 0.000 1.205 33 R HN 0.677 nan 8.270 nan 0.000 0.597 34 G N 2.451 111.312 108.800 0.102 0.000 2.174 34 G HA2 -0.141 3.819 3.960 0.000 0.000 0.140 34 G HA3 -0.141 3.819 3.960 0.000 0.000 0.140 34 G C -0.309 174.354 174.900 -0.395 0.000 1.031 34 G CA -0.602 44.417 45.100 -0.134 0.000 0.728 34 G HN 0.500 nan 8.290 nan 0.000 0.496 35 F N 0.998 120.970 119.950 0.037 0.000 2.841 35 F HA 0.504 5.031 4.527 0.000 0.000 0.358 35 F C 1.572 177.363 175.800 -0.016 0.000 1.261 35 F CA 0.258 58.265 58.000 0.012 0.000 1.233 35 F CB 1.323 40.326 39.000 0.004 0.000 1.008 35 F HN 0.170 nan 8.300 nan 0.000 0.507 36 G N -1.625 107.221 108.800 0.076 0.000 2.944 36 G HA2 0.049 4.009 3.960 0.000 0.000 0.220 36 G HA3 0.049 4.009 3.960 0.000 0.000 0.220 36 G C 1.087 175.805 174.900 -0.304 0.000 1.100 36 G CA 0.197 45.247 45.100 -0.083 0.000 0.780 36 G HN 0.361 nan 8.290 nan 0.000 0.539 37 H N -0.823 118.206 119.070 -0.068 0.000 2.927 37 H HA 0.097 4.653 4.556 0.000 0.000 0.255 37 H C 2.161 177.360 175.328 -0.216 0.000 0.974 37 H CA 0.898 56.840 56.048 -0.178 0.000 1.199 37 H CB 0.641 30.345 29.762 -0.096 0.000 1.447 37 H HN 0.261 nan 8.280 nan 0.000 0.467 38 T N 0.958 115.494 114.554 -0.030 0.000 3.072 38 T HA 0.058 4.408 4.350 0.000 0.000 0.266 38 T C 1.822 176.495 174.700 -0.046 0.000 1.127 38 T CA 0.399 62.466 62.100 -0.056 0.000 1.107 38 T CB -0.074 68.747 68.868 -0.079 0.000 0.910 38 T HN 0.163 nan 8.240 nan 0.000 0.513 39 L N -0.658 120.532 121.223 -0.055 0.000 2.286 39 L HA 0.367 4.707 4.340 0.000 0.000 0.203 39 L C 2.940 179.750 176.870 -0.099 0.000 1.068 39 L CA 0.782 55.597 54.840 -0.042 0.000 0.811 39 L CB -0.547 41.510 42.059 -0.003 0.000 0.989 39 L HN 0.268 nan 8.230 nan 0.000 0.467 40 G N -0.584 108.094 108.800 -0.203 0.000 2.572 40 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 40 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 40 G C 1.208 175.905 174.900 -0.339 0.000 1.133 40 G CA 0.433 45.371 45.100 -0.270 0.000 0.791 40 G HN 0.376 nan 8.290 nan 0.000 0.538 41 N N 0.190 118.689 118.700 -0.335 0.000 2.439 41 N HA 0.075 4.815 4.740 0.000 0.000 0.176 41 N C 2.452 177.914 175.510 -0.081 0.000 1.029 41 N CA 0.636 53.558 53.050 -0.213 0.000 0.886 41 N CB 0.056 38.422 38.487 -0.201 0.000 1.057 41 N HN 0.148 nan 8.380 nan 0.000 0.437 42 A N 1.175 123.954 122.820 -0.068 0.000 2.076 42 A HA -0.038 4.282 4.320 0.000 0.000 0.220 42 A C 1.926 179.504 177.584 -0.009 0.000 1.160 42 A CA 0.915 52.937 52.037 -0.025 0.000 0.653 42 A CB -0.344 18.647 19.000 -0.015 0.000 0.801 42 A HN 0.349 nan 8.150 nan 0.000 0.455 43 L N -2.211 119.003 121.223 -0.015 0.000 2.556 43 L HA 0.142 4.482 4.340 0.000 0.000 0.226 43 L C 2.463 179.343 176.870 0.016 0.000 1.089 43 L CA 0.435 55.277 54.840 0.003 0.000 0.864 43 L CB -0.269 41.791 42.059 0.002 0.000 1.067 43 L HN 0.399 nan 8.230 nan 0.000 0.477 44 R N 1.143 121.652 120.500 0.015 0.000 2.066 44 R HA -0.080 4.260 4.340 0.000 0.000 0.232 44 R C 2.114 178.442 176.300 0.048 0.000 1.131 44 R CA 1.307 57.436 56.100 0.048 0.000 0.955 44 R CB 0.059 30.407 30.300 0.079 0.000 0.851 44 R HN 0.256 nan 8.270 nan 0.000 0.432 45 R N -0.117 120.406 120.500 0.038 0.000 2.299 45 R HA 0.084 4.424 4.340 0.000 0.000 0.197 45 R C 1.827 178.149 176.300 0.037 0.000 0.971 45 R CA 0.528 56.652 56.100 0.039 0.000 1.030 45 R CB 0.172 30.492 30.300 0.034 0.000 0.932 45 R HN 0.359 nan 8.270 nan 0.000 0.477 46 I N 0.160 120.750 120.570 0.034 0.000 3.265 46 I HA -0.075 4.095 4.170 0.000 0.000 0.282 46 I C 1.443 177.583 176.117 0.038 0.000 1.207 46 I CA 0.602 61.922 61.300 0.033 0.000 1.449 46 I CB 0.207 38.223 38.000 0.027 0.000 1.121 46 I HN 0.075 nan 8.210 nan 0.000 0.442 47 L N 1.013 122.260 121.223 0.040 0.000 2.627 47 L HA 0.123 4.463 4.340 0.000 0.000 0.232 47 L C 1.161 178.062 176.870 0.051 0.000 1.150 47 L CA 0.330 55.196 54.840 0.043 0.000 0.917 47 L CB 0.078 42.160 42.059 0.040 0.000 1.104 47 L HN 0.270 nan 8.230 nan 0.000 0.445 48 L N -1.714 119.541 121.223 0.054 0.000 3.184 48 L HA 0.202 4.542 4.340 0.000 0.000 0.283 48 L C 1.015 177.929 176.870 0.072 0.000 1.218 48 L CA 0.180 55.056 54.840 0.059 0.000 1.028 48 L CB 0.343 42.432 42.059 0.050 0.000 1.400 48 L HN 0.319 nan 8.230 nan 0.000 0.591 49 S N -4.323 111.420 115.700 0.071 0.000 5.037 49 S HA -0.057 4.413 4.470 0.000 0.000 0.158 49 S C 1.347 175.982 174.600 0.059 0.000 1.095 49 S CA 0.376 58.621 58.200 0.076 0.000 1.338 49 S CB -0.228 63.011 63.200 0.066 0.000 1.762 49 S HN -0.018 nan 8.310 nan 0.000 0.498 50 S N 2.051 117.778 115.700 0.045 0.000 2.399 50 S HA 0.188 4.658 4.470 0.000 0.000 0.231 50 S C 0.783 175.402 174.600 0.032 0.000 1.022 50 S CA 1.226 59.446 58.200 0.033 0.000 0.983 50 S CB -0.553 62.665 63.200 0.029 0.000 0.803 50 S HN 0.612 nan 8.310 nan 0.000 0.480 51 M N 3.434 123.059 119.600 0.041 0.000 2.364 51 M HA 0.229 4.709 4.480 0.000 0.000 0.342 51 M C -2.766 173.563 176.300 0.048 0.000 1.601 51 M CA -2.805 52.520 55.300 0.041 0.000 1.156 51 M CB -0.103 32.524 32.600 0.045 0.000 1.912 51 M HN -0.165 nan 8.290 nan 0.000 0.460 52 P HA 0.588 nan 4.420 nan 0.000 0.271 52 P C -0.432 176.904 177.300 0.060 0.000 1.244 52 P CA -0.245 62.874 63.100 0.031 0.000 0.793 52 P CB 0.663 32.371 31.700 0.013 0.000 0.984 53 G N -1.555 107.292 108.800 0.079 0.000 2.316 53 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 53 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 53 G C -2.016 173.002 174.900 0.197 0.000 1.399 53 G CA -0.486 44.685 45.100 0.117 0.000 0.833 53 G HN 0.572 nan 8.290 nan 0.000 0.565 54 C N 0.386 119.789 119.300 0.171 0.000 2.441 54 C HA 0.978 5.438 4.460 0.000 0.000 0.318 54 C C 0.766 175.808 174.990 0.087 0.000 1.222 54 C CA 0.351 59.495 59.018 0.210 0.000 1.474 54 C CB 0.391 28.193 27.740 0.104 0.000 2.125 54 C HN 1.324 nan 8.230 nan 0.000 0.479 55 A N 2.296 125.104 122.820 -0.021 0.000 2.437 55 A HA 0.903 5.223 4.320 0.000 0.000 0.288 55 A C -0.824 176.640 177.584 -0.199 0.000 1.201 55 A CA -0.414 51.493 52.037 -0.218 0.000 0.795 55 A CB 0.481 19.206 19.000 -0.458 0.000 1.359 55 A HN 0.653 nan 8.150 nan 0.000 0.435 56 V N 1.047 120.850 119.914 -0.184 0.000 2.555 56 V HA 0.264 4.384 4.120 0.000 0.000 0.286 56 V C 0.998 177.005 176.094 -0.144 0.000 1.044 56 V CA 0.676 62.898 62.300 -0.130 0.000 1.026 56 V CB 0.743 32.508 31.823 -0.096 0.000 0.981 56 V HN 1.025 nan 8.190 nan 0.000 0.480 57 T N 3.652 118.150 114.554 -0.093 0.000 3.004 57 T HA 0.141 4.491 4.350 0.000 0.000 0.243 57 T C 0.315 175.001 174.700 -0.024 0.000 1.020 57 T CA 0.496 62.566 62.100 -0.051 0.000 1.145 57 T CB 0.119 68.966 68.868 -0.036 0.000 0.876 57 T HN 0.915 nan 8.240 nan 0.000 0.449 58 E N -0.164 120.017 120.200 -0.032 0.000 2.380 58 E HA 0.573 4.923 4.350 0.000 0.000 0.281 58 E C -2.071 174.512 176.600 -0.029 0.000 0.999 58 E CA -0.904 55.484 56.400 -0.019 0.000 0.800 58 E CB 1.627 31.331 29.700 0.007 0.000 1.228 58 E HN -0.057 nan 8.360 nan 0.000 0.436 59 V N 1.304 121.201 119.914 -0.027 0.000 2.709 59 V HA 0.386 4.506 4.120 0.000 0.000 0.308 59 V C -0.572 175.507 176.094 -0.025 0.000 1.062 59 V CA -0.770 61.514 62.300 -0.028 0.000 0.901 59 V CB 1.666 33.472 31.823 -0.030 0.000 1.003 59 V HN 0.811 nan 8.190 nan 0.000 0.425 60 E N 4.934 125.121 120.200 -0.022 0.000 2.202 60 E HA 0.733 5.083 4.350 0.000 0.000 0.272 60 E C -1.523 175.066 176.600 -0.018 0.000 0.951 60 E CA -0.849 55.539 56.400 -0.020 0.000 0.813 60 E CB 2.394 32.084 29.700 -0.018 0.000 1.151 60 E HN 0.385 nan 8.360 nan 0.000 0.398 61 I N 2.693 123.253 120.570 -0.017 0.000 2.509 61 I HA 0.126 4.296 4.170 0.000 0.000 0.293 61 I C -0.629 175.482 176.117 -0.009 0.000 1.020 61 I CA -1.095 60.198 61.300 -0.012 0.000 1.088 61 I CB 1.558 39.552 38.000 -0.010 0.000 1.267 61 I HN 0.724 nan 8.210 nan 0.000 0.430 62 D N 4.009 124.405 120.400 -0.007 0.000 2.401 62 D HA 0.283 4.923 4.640 0.000 0.000 0.254 62 D C 1.153 177.452 176.300 -0.001 0.000 1.192 62 D CA 0.390 54.387 54.000 -0.005 0.000 0.885 62 D CB 1.164 41.961 40.800 -0.005 0.000 1.147 62 D HN 0.879 nan 8.370 nan 0.000 0.478 63 G N 1.414 110.214 108.800 -0.000 0.000 2.304 63 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 63 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 63 G C 0.177 175.083 174.900 0.011 0.000 1.014 63 G CA 0.318 45.421 45.100 0.006 0.000 0.619 63 G HN 0.678 nan 8.290 nan 0.000 0.525 64 V N 2.496 122.415 119.914 0.009 0.000 2.439 64 V HA 0.590 4.710 4.120 0.000 0.000 0.282 64 V C 1.261 177.356 176.094 0.001 0.000 1.039 64 V CA -0.209 62.103 62.300 0.019 0.000 0.913 64 V CB 1.600 33.435 31.823 0.019 0.000 0.983 64 V HN 0.270 nan 8.190 nan 0.000 0.460 65 L N 3.693 124.917 121.223 0.002 0.000 2.347 65 L HA 0.291 4.631 4.340 0.000 0.000 0.196 65 L C 1.184 177.968 176.870 -0.143 0.000 1.072 65 L CA 1.127 55.910 54.840 -0.094 0.000 0.817 65 L CB -0.174 41.793 42.059 -0.154 0.000 1.029 65 L HN 0.657 nan 8.230 nan 0.000 0.478 66 H N 0.019 119.111 119.070 0.036 0.000 2.509 66 H HA 0.071 4.627 4.556 0.000 0.000 0.360 66 H C -0.077 175.257 175.328 0.010 0.000 1.398 66 H CA 0.029 56.113 56.048 0.060 0.000 1.429 66 H CB 1.180 31.012 29.762 0.116 0.000 1.611 66 H HN 0.160 nan 8.280 nan 0.000 0.606 67 E N 0.043 120.313 120.200 0.116 0.000 2.489 67 E HA -0.003 4.347 4.350 0.000 0.000 0.204 67 E C -0.114 176.270 176.600 -0.361 0.000 1.006 67 E CA 0.052 56.339 56.400 -0.188 0.000 0.936 67 E CB 0.460 29.944 29.700 -0.360 0.000 1.002 67 E HN 0.508 nan 8.360 nan 0.000 0.488 68 Y N -0.530 119.816 120.300 0.077 0.000 2.612 68 Y HA 0.346 4.896 4.550 0.000 0.000 0.250 68 Y C 1.081 176.991 175.900 0.018 0.000 1.175 68 Y CA -0.497 57.622 58.100 0.031 0.000 1.205 68 Y CB 0.797 39.261 38.460 0.006 0.000 1.201 68 Y HN -0.085 nan 8.280 nan 0.000 0.532 69 S N -0.546 115.241 115.700 0.144 0.000 2.140 69 S HA 0.347 4.817 4.470 0.000 0.000 0.218 69 S C 0.321 174.959 174.600 0.063 0.000 1.282 69 S CA -0.048 58.211 58.200 0.097 0.000 1.050 69 S CB 0.486 63.756 63.200 0.117 0.000 0.907 69 S HN 0.210 nan 8.310 nan 0.000 0.420 70 T N 0.142 114.726 114.554 0.050 0.000 2.889 70 T HA 0.548 4.898 4.350 0.000 0.000 0.315 70 T C -1.987 172.730 174.700 0.028 0.000 1.291 70 T CA -0.712 61.409 62.100 0.034 0.000 1.028 70 T CB 1.518 70.404 68.868 0.030 0.000 1.235 70 T HN 0.355 nan 8.240 nan 0.000 0.491 71 K N 2.475 122.887 120.400 0.021 0.000 2.292 71 K HA 0.542 4.862 4.320 0.000 0.000 0.257 71 K C -0.375 176.234 176.600 0.015 0.000 0.940 71 K CA -0.626 55.670 56.287 0.016 0.000 0.811 71 K CB 1.181 33.688 32.500 0.011 0.000 1.120 71 K HN 0.489 nan 8.250 nan 0.000 0.428 72 E N 1.814 122.021 120.200 0.013 0.000 2.392 72 E HA 0.192 4.542 4.350 0.000 0.000 0.264 72 E C 0.560 177.165 176.600 0.008 0.000 1.024 72 E CA 0.991 57.398 56.400 0.011 0.000 0.903 72 E CB 0.782 30.488 29.700 0.010 0.000 0.963 72 E HN 0.874 nan 8.360 nan 0.000 0.432 73 G N 1.322 110.128 108.800 0.010 0.000 2.160 73 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 73 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 73 G C -0.082 174.825 174.900 0.011 0.000 1.008 73 G CA 0.296 45.401 45.100 0.007 0.000 0.724 73 G HN 0.312 nan 8.290 nan 0.000 0.514 74 V N 0.359 120.284 119.914 0.019 0.000 2.487 74 V HA 0.403 4.523 4.120 0.000 0.000 0.298 74 V C 1.227 177.344 176.094 0.038 0.000 1.028 74 V CA 0.220 62.536 62.300 0.027 0.000 0.860 74 V CB 1.696 33.531 31.823 0.019 0.000 0.991 74 V HN 0.421 nan 8.190 nan 0.000 0.427 75 Q N 2.742 122.579 119.800 0.062 0.000 2.079 75 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 75 Q C 0.653 176.671 176.000 0.029 0.000 0.974 75 Q CA 1.466 57.303 55.803 0.056 0.000 0.840 75 Q CB 0.416 29.204 28.738 0.083 0.000 0.898 75 Q HN 0.857 nan 8.270 nan 0.000 0.430 76 E N 0.686 120.904 120.200 0.029 0.000 3.218 76 E HA 0.164 4.514 4.350 0.000 0.000 0.265 76 E C -0.904 175.704 176.600 0.014 0.000 1.393 76 E CA -0.253 56.156 56.400 0.015 0.000 1.160 76 E CB 0.418 30.124 29.700 0.010 0.000 1.272 76 E HN 0.081 nan 8.360 nan 0.000 0.720 77 D N -0.559 119.847 120.400 0.010 0.000 2.350 77 D HA 0.159 4.799 4.640 0.000 0.000 0.245 77 D C 0.929 177.228 176.300 -0.002 0.000 1.036 77 D CA -0.549 53.457 54.000 0.010 0.000 0.848 77 D CB 1.020 41.830 40.800 0.017 0.000 1.307 77 D HN 0.514 nan 8.370 nan 0.000 0.469 78 I N 1.323 121.889 120.570 -0.006 0.000 2.399 78 I HA -0.181 3.989 4.170 0.000 0.000 0.254 78 I C 1.920 178.002 176.117 -0.058 0.000 1.146 78 I CA 0.929 62.214 61.300 -0.026 0.000 1.412 78 I CB -0.233 37.753 38.000 -0.025 0.000 1.076 78 I HN 0.356 nan 8.210 nan 0.000 0.432 79 L N 1.120 122.304 121.223 -0.064 0.000 1.994 79 L HA -0.224 4.116 4.340 0.000 0.000 0.208 79 L C 2.771 179.609 176.870 -0.053 0.000 1.071 79 L CA 2.082 56.861 54.840 -0.102 0.000 0.745 79 L CB -0.338 41.694 42.059 -0.045 0.000 0.892 79 L HN 0.390 nan 8.230 nan 0.000 0.431 80 E N -0.034 120.155 120.200 -0.019 0.000 2.152 80 E HA -0.208 4.142 4.350 0.000 0.000 0.192 80 E C 2.213 178.810 176.600 -0.005 0.000 0.983 80 E CA 1.059 57.455 56.400 -0.006 0.000 0.818 80 E CB -0.072 29.628 29.700 0.000 0.000 0.758 80 E HN 0.616 nan 8.360 nan 0.000 0.467 81 I N 0.986 121.551 120.570 -0.008 0.000 2.127 81 I HA -0.316 3.854 4.170 0.000 0.000 0.241 81 I C 2.339 178.460 176.117 0.006 0.000 1.075 81 I CA 1.139 62.440 61.300 0.001 0.000 1.334 81 I CB -0.283 37.715 38.000 -0.003 0.000 1.040 81 I HN 0.213 nan 8.210 nan 0.000 0.405 82 L N -0.087 121.125 121.223 -0.018 0.000 2.376 82 L HA -0.158 4.182 4.340 0.000 0.000 0.219 82 L C 2.431 179.294 176.870 -0.013 0.000 1.133 82 L CA 0.401 55.227 54.840 -0.023 0.000 0.816 82 L CB -0.366 41.658 42.059 -0.057 0.000 0.933 82 L HN 0.306 nan 8.230 nan 0.000 0.449 83 L N 0.227 121.445 121.223 -0.008 0.000 2.109 83 L HA -0.072 4.268 4.340 0.000 0.000 0.207 83 L C 2.064 178.955 176.870 0.034 0.000 1.086 83 L CA 1.623 56.467 54.840 0.007 0.000 0.760 83 L CB -0.567 41.495 42.059 0.005 0.000 0.910 83 L HN 0.198 nan 8.230 nan 0.000 0.437 84 N N -0.523 118.208 118.700 0.053 0.000 2.396 84 N HA -0.068 4.672 4.740 0.000 0.000 0.180 84 N C 1.794 177.415 175.510 0.185 0.000 1.028 84 N CA 1.045 54.164 53.050 0.115 0.000 0.893 84 N CB -0.290 38.245 38.487 0.080 0.000 0.967 84 N HN 0.361 nan 8.380 nan 0.000 0.440 85 L N 0.747 122.034 121.223 0.106 0.000 2.275 85 L HA -0.068 4.272 4.340 0.000 0.000 0.215 85 L C 1.867 178.719 176.870 -0.031 0.000 1.119 85 L CA 0.900 55.761 54.840 0.034 0.000 0.790 85 L CB -0.261 41.804 42.059 0.009 0.000 0.919 85 L HN 0.129 nan 8.230 nan 0.000 0.443 86 K N 0.167 120.565 120.400 -0.003 0.000 2.209 86 K HA -0.106 4.214 4.320 0.000 0.000 0.204 86 K C 2.069 178.658 176.600 -0.018 0.000 1.048 86 K CA 1.253 57.531 56.287 -0.014 0.000 0.940 86 K CB -0.291 32.217 32.500 0.013 0.000 0.729 86 K HN 0.404 nan 8.250 nan 0.000 0.451 87 G N 1.093 109.896 108.800 0.005 0.000 2.539 87 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 87 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 87 G C 0.348 175.179 174.900 -0.116 0.000 1.141 87 G CA -0.330 44.773 45.100 0.004 0.000 0.806 87 G HN 0.101 nan 8.290 nan 0.000 0.533 88 L N 1.903 122.944 121.223 -0.304 0.000 2.534 88 L HA 0.519 4.859 4.340 0.000 0.000 0.271 88 L C 0.210 176.925 176.870 -0.259 0.000 1.178 88 L CA -0.632 53.859 54.840 -0.582 0.000 0.907 88 L CB 0.224 41.864 42.059 -0.697 0.000 1.164 88 L HN 0.120 nan 8.230 nan 0.000 0.482 89 A N 5.861 128.565 122.820 -0.194 0.000 2.343 89 A HA 0.782 5.102 4.320 0.000 0.000 0.316 89 A C -0.886 176.655 177.584 -0.070 0.000 1.104 89 A CA -0.071 51.908 52.037 -0.096 0.000 0.768 89 A CB 1.455 20.424 19.000 -0.051 0.000 1.213 89 A HN 1.107 nan 8.150 nan 0.000 0.456 90 V N 0.195 120.081 119.914 -0.046 0.000 3.078 90 V HA 0.910 5.030 4.120 0.000 0.000 0.311 90 V C -0.602 175.490 176.094 -0.004 0.000 1.138 90 V CA -1.176 61.108 62.300 -0.026 0.000 1.007 90 V CB 1.816 33.618 31.823 -0.034 0.000 1.045 90 V HN 1.168 nan 8.190 nan 0.000 0.432 91 R N 1.393 121.895 120.500 0.004 0.000 2.637 91 R HA 0.939 5.279 4.340 0.000 0.000 0.291 91 R C -1.800 174.507 176.300 0.012 0.000 0.963 91 R CA -0.767 55.341 56.100 0.013 0.000 0.901 91 R CB 2.183 32.492 30.300 0.015 0.000 1.160 91 R HN 0.564 nan 8.270 nan 0.000 0.457 92 V N 3.013 122.935 119.914 0.013 0.000 2.656 92 V HA 0.157 4.277 4.120 0.000 0.000 0.307 92 V C 0.758 176.857 176.094 0.007 0.000 1.051 92 V CA -0.791 61.514 62.300 0.009 0.000 0.893 92 V CB 1.799 33.625 31.823 0.006 0.000 0.999 92 V HN 0.889 nan 8.190 nan 0.000 0.426 93 Q N 2.802 122.605 119.800 0.006 0.000 1.856 93 Q HA 0.019 4.359 4.340 0.000 0.000 0.233 93 Q C 1.027 177.028 176.000 0.000 0.000 0.995 93 Q CA 1.599 57.404 55.803 0.004 0.000 0.877 93 Q CB -0.007 28.733 28.738 0.004 0.000 0.937 93 Q HN 0.912 nan 8.270 nan 0.000 0.423 94 G N 0.439 109.238 108.800 -0.001 0.000 3.881 94 G HA2 0.328 4.288 3.960 0.000 0.000 0.319 94 G HA3 0.328 4.288 3.960 0.000 0.000 0.319 94 G C -1.049 173.847 174.900 -0.005 0.000 1.472 94 G CA -0.438 44.660 45.100 -0.004 0.000 0.851 94 G HN -0.146 nan 8.290 nan 0.000 0.495 95 K N 1.217 121.613 120.400 -0.007 0.000 2.507 95 K HA 0.271 4.591 4.320 0.000 0.000 0.251 95 K C -0.049 176.543 176.600 -0.014 0.000 0.943 95 K CA -0.806 55.475 56.287 -0.010 0.000 0.794 95 K CB 2.902 35.396 32.500 -0.010 0.000 1.188 95 K HN 0.335 nan 8.250 nan 0.000 0.428 96 D N 2.502 122.894 120.400 -0.013 0.000 2.084 96 D HA -0.151 4.489 4.640 0.000 0.000 0.196 96 D C -0.370 175.911 176.300 -0.032 0.000 0.985 96 D CA 1.568 55.560 54.000 -0.013 0.000 0.826 96 D CB 0.675 41.475 40.800 -0.001 0.000 0.978 96 D HN 0.679 nan 8.370 nan 0.000 0.456 97 E N -0.258 119.919 120.200 -0.039 0.000 2.343 97 E HA 0.421 4.771 4.350 0.000 0.000 0.260 97 E C -1.332 175.235 176.600 -0.054 0.000 0.908 97 E CA -0.798 55.557 56.400 -0.075 0.000 0.814 97 E CB 1.835 31.482 29.700 -0.088 0.000 1.302 97 E HN -0.052 nan 8.360 nan 0.000 0.408 98 V N 4.783 124.664 119.914 -0.055 0.000 2.555 98 V HA 0.582 4.702 4.120 0.000 0.000 0.302 98 V C -0.849 175.218 176.094 -0.045 0.000 1.038 98 V CA -0.890 61.387 62.300 -0.039 0.000 0.887 98 V CB 1.640 33.447 31.823 -0.027 0.000 0.991 98 V HN 0.865 nan 8.190 nan 0.000 0.434 99 I N 6.781 127.330 120.570 -0.036 0.000 2.382 99 I HA 0.489 4.659 4.170 0.000 0.000 0.286 99 I C -1.531 174.568 176.117 -0.030 0.000 1.002 99 I CA -0.798 60.481 61.300 -0.035 0.000 1.135 99 I CB 1.437 39.419 38.000 -0.031 0.000 1.288 99 I HN 0.567 nan 8.210 nan 0.000 0.448 100 L N 7.384 128.586 121.223 -0.034 0.000 2.257 100 L HA 0.412 4.752 4.340 0.000 0.000 0.290 100 L C 0.494 177.343 176.870 -0.034 0.000 1.044 100 L CA 0.138 54.956 54.840 -0.036 0.000 0.810 100 L CB 1.263 43.296 42.059 -0.043 0.000 1.193 100 L HN 0.524 nan 8.230 nan 0.000 0.425 101 T N 4.128 118.663 114.554 -0.031 0.000 2.918 101 T HA 0.742 5.092 4.350 0.000 0.000 0.283 101 T C -0.833 173.848 174.700 -0.032 0.000 1.001 101 T CA -0.407 61.677 62.100 -0.027 0.000 1.041 101 T CB 0.585 69.440 68.868 -0.021 0.000 1.028 101 T HN 0.524 nan 8.240 nan 0.000 0.511 102 L N 3.696 124.903 121.223 -0.027 0.000 2.526 102 L HA 0.616 4.956 4.340 0.000 0.000 0.263 102 L C -1.700 175.158 176.870 -0.021 0.000 0.943 102 L CA -0.750 54.073 54.840 -0.028 0.000 0.859 102 L CB 2.057 44.098 42.059 -0.030 0.000 1.313 102 L HN 0.660 nan 8.230 nan 0.000 0.406 103 N N 4.450 123.139 118.700 -0.019 0.000 2.533 103 N HA 0.500 5.240 4.740 0.000 0.000 0.289 103 N C -1.899 173.602 175.510 -0.015 0.000 1.103 103 N CA -0.470 52.571 53.050 -0.015 0.000 0.877 103 N CB 1.642 40.122 38.487 -0.012 0.000 1.419 103 N HN 0.666 nan 8.380 nan 0.000 0.517 104 K N 1.871 122.262 120.400 -0.016 0.000 2.557 104 K HA 0.572 4.892 4.320 0.000 0.000 0.257 104 K C -1.452 175.136 176.600 -0.021 0.000 0.933 104 K CA -0.412 55.864 56.287 -0.018 0.000 0.820 104 K CB 0.980 33.468 32.500 -0.021 0.000 1.330 104 K HN 0.489 nan 8.250 nan 0.000 0.432 105 S N 0.613 116.301 115.700 -0.021 0.000 2.811 105 S HA 0.927 5.397 4.470 0.000 0.000 0.311 105 S C -0.533 174.050 174.600 -0.028 0.000 1.152 105 S CA -0.154 58.032 58.200 -0.023 0.000 0.864 105 S CB 1.518 64.708 63.200 -0.017 0.000 1.226 105 S HN 1.140 nan 8.310 nan 0.000 0.541 106 G N 0.498 109.281 108.800 -0.028 0.000 2.760 106 G HA2 -0.172 3.788 3.960 0.000 0.000 0.246 106 G HA3 -0.172 3.788 3.960 0.000 0.000 0.246 106 G C -0.683 174.189 174.900 -0.048 0.000 1.359 106 G CA -0.643 44.438 45.100 -0.031 0.000 0.861 106 G HN 0.764 nan 8.290 nan 0.000 0.541 107 I N 2.065 122.607 120.570 -0.047 0.000 2.483 107 I HA 0.449 4.619 4.170 0.000 0.000 0.291 107 I C 1.127 177.193 176.117 -0.086 0.000 1.112 107 I CA 1.384 62.643 61.300 -0.070 0.000 1.350 107 I CB -0.060 37.913 38.000 -0.045 0.000 1.419 107 I HN 1.252 nan 8.210 nan 0.000 0.523 108 G N 7.138 115.855 108.800 -0.139 0.000 2.030 108 G HA2 0.221 4.181 3.960 0.000 0.000 0.309 108 G HA3 0.221 4.181 3.960 0.000 0.000 0.309 108 G C -3.203 171.594 174.900 -0.171 0.000 1.668 108 G CA -0.833 44.188 45.100 -0.131 0.000 0.926 108 G HN 0.187 nan 8.290 nan 0.000 0.652 109 P HA 0.183 nan 4.420 nan 0.000 0.259 109 P C 0.749 178.011 177.300 -0.063 0.000 1.211 109 P CA -0.044 62.957 63.100 -0.165 0.000 0.810 109 P CB 1.155 32.833 31.700 -0.037 0.000 0.815 110 V N 4.415 124.297 119.914 -0.054 0.000 2.740 110 V HA 0.211 4.331 4.120 0.000 0.000 0.303 110 V C 0.414 176.504 176.094 -0.006 0.000 1.054 110 V CA 0.972 63.256 62.300 -0.026 0.000 1.106 110 V CB 0.988 32.797 31.823 -0.024 0.000 0.957 110 V HN 0.563 nan 8.190 nan 0.000 0.486 111 T N 3.949 118.504 114.554 0.002 0.000 2.864 111 T HA 0.632 4.982 4.350 0.000 0.000 0.289 111 T C 0.861 175.579 174.700 0.030 0.000 1.082 111 T CA 0.063 62.176 62.100 0.021 0.000 1.009 111 T CB 1.707 70.589 68.868 0.023 0.000 1.234 111 T HN 1.013 nan 8.240 nan 0.000 0.526 112 A N 0.618 123.478 122.820 0.068 0.000 2.121 112 A HA 0.297 4.617 4.320 0.000 0.000 0.218 112 A C 2.241 179.820 177.584 -0.008 0.000 1.154 112 A CA 1.803 53.868 52.037 0.046 0.000 0.679 112 A CB -0.977 18.074 19.000 0.085 0.000 0.795 112 A HN 0.998 nan 8.150 nan 0.000 0.458 113 A N -0.255 122.567 122.820 0.004 0.000 2.167 113 A HA -0.005 4.315 4.320 0.000 0.000 0.214 113 A C 1.364 178.912 177.584 -0.061 0.000 1.151 113 A CA 1.312 53.340 52.037 -0.014 0.000 0.735 113 A CB -0.282 18.742 19.000 0.039 0.000 0.802 113 A HN 0.396 nan 8.150 nan 0.000 0.467 114 D N 0.045 120.417 120.400 -0.046 0.000 2.317 114 D HA 0.058 4.698 4.640 0.000 0.000 0.211 114 D C 0.616 176.859 176.300 -0.096 0.000 0.966 114 D CA 0.258 54.228 54.000 -0.050 0.000 0.876 114 D CB -0.201 40.584 40.800 -0.026 0.000 0.927 114 D HN 0.476 nan 8.370 nan 0.000 0.519 115 I N 1.166 121.659 120.570 -0.130 0.000 2.710 115 I HA -0.091 4.079 4.170 0.000 0.000 0.286 115 I C 1.140 177.108 176.117 -0.248 0.000 1.181 115 I CA 0.128 61.339 61.300 -0.147 0.000 1.430 115 I CB 0.457 38.382 38.000 -0.126 0.000 1.367 115 I HN -0.165 nan 8.210 nan 0.000 0.577 116 T N 5.861 120.326 114.554 -0.149 0.000 2.871 116 T HA -0.042 4.308 4.350 0.000 0.000 0.296 116 T C 0.128 174.743 174.700 -0.141 0.000 0.998 116 T CA -0.100 61.932 62.100 -0.113 0.000 1.162 116 T CB -0.328 68.521 68.868 -0.031 0.000 0.947 116 T HN 0.401 nan 8.240 nan 0.000 0.536 117 H N 4.133 123.202 119.070 -0.001 0.000 3.145 117 H HA 0.236 4.792 4.556 0.000 0.000 0.263 117 H C 0.245 175.571 175.328 -0.003 0.000 1.057 117 H CA -0.196 55.852 56.048 -0.001 0.000 1.477 117 H CB 0.174 29.936 29.762 -0.000 0.000 1.529 117 H HN 0.549 nan 8.280 nan 0.000 0.508 118 D N 1.754 122.197 120.400 0.072 0.000 2.264 118 D HA 0.108 4.748 4.640 0.000 0.000 0.249 118 D C 1.461 177.790 176.300 0.049 0.000 1.070 118 D CA -0.220 53.806 54.000 0.044 0.000 0.912 118 D CB 1.248 42.056 40.800 0.015 0.000 1.193 118 D HN 0.636 nan 8.370 nan 0.000 0.427 119 G N 1.796 110.616 108.800 0.034 0.000 2.559 119 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 119 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 119 G C 0.541 175.453 174.900 0.019 0.000 1.126 119 G CA 0.294 45.409 45.100 0.026 0.000 0.778 119 G HN 0.502 nan 8.290 nan 0.000 0.543 120 D N -0.630 119.780 120.400 0.017 0.000 2.513 120 D HA 0.260 4.900 4.640 0.000 0.000 0.222 120 D C -0.183 176.123 176.300 0.011 0.000 1.210 120 D CA 0.014 54.020 54.000 0.011 0.000 0.825 120 D CB 1.540 42.343 40.800 0.005 0.000 1.037 120 D HN 0.058 nan 8.370 nan 0.000 0.506 121 V N 0.748 120.673 119.914 0.017 0.000 2.709 121 V HA 0.350 4.470 4.120 0.000 0.000 0.308 121 V C -0.370 175.739 176.094 0.026 0.000 1.062 121 V CA -0.933 61.375 62.300 0.013 0.000 0.901 121 V CB 3.181 35.005 31.823 0.001 0.000 1.003 121 V HN -0.098 nan 8.190 nan 0.000 0.425 122 E N 3.227 123.440 120.200 0.021 0.000 2.199 122 E HA 0.456 4.806 4.350 0.000 0.000 0.269 122 E C -0.044 176.567 176.600 0.019 0.000 0.899 122 E CA -0.747 55.672 56.400 0.032 0.000 0.772 122 E CB 1.759 31.476 29.700 0.028 0.000 1.155 122 E HN 0.502 nan 8.360 nan 0.000 0.408 123 I N 3.408 123.996 120.570 0.030 0.000 2.188 123 I HA -0.146 4.024 4.170 0.000 0.000 0.237 123 I C 2.093 178.214 176.117 0.007 0.000 1.073 123 I CA 0.864 62.169 61.300 0.009 0.000 1.359 123 I CB -0.838 37.173 38.000 0.018 0.000 1.083 123 I HN 0.670 nan 8.210 nan 0.000 0.412 124 V N -0.487 119.442 119.914 0.024 0.000 0.742 124 V HA -0.302 3.818 4.120 0.000 0.000 0.052 124 V C 0.569 176.676 176.094 0.022 0.000 2.606 124 V CA 1.987 64.299 62.300 0.020 0.000 3.582 124 V CB -0.588 31.241 31.823 0.011 0.000 1.239 124 V HN 0.428 nan 8.190 nan 0.000 1.110 125 K N -0.492 119.918 120.400 0.017 0.000 2.842 125 K HA 0.388 4.708 4.320 0.000 0.000 0.176 125 K C -2.019 174.619 176.600 0.063 0.000 1.080 125 K CA -1.081 55.227 56.287 0.036 0.000 0.954 125 K CB 1.427 33.928 32.500 0.001 0.000 1.203 125 K HN 0.313 nan 8.250 nan 0.000 0.611 126 P HA -0.110 nan 4.420 nan 0.000 0.217 126 P C 1.315 178.659 177.300 0.073 0.000 1.151 126 P CA 0.807 63.945 63.100 0.063 0.000 0.828 126 P CB 0.466 32.204 31.700 0.063 0.000 0.788 127 Q N -0.871 118.974 119.800 0.075 0.000 2.297 127 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 127 Q C 0.871 176.914 176.000 0.071 0.000 0.962 127 Q CA 0.321 56.161 55.803 0.061 0.000 0.879 127 Q CB -0.440 28.327 28.738 0.049 0.000 0.947 127 Q HN 0.313 nan 8.270 nan 0.000 0.462 128 H N 1.229 120.305 119.070 0.011 0.000 3.248 128 H HA -0.009 4.547 4.556 0.000 0.000 0.258 128 H C -0.913 174.420 175.328 0.008 0.000 0.923 128 H CA 0.017 56.070 56.048 0.009 0.000 1.416 128 H CB -0.043 29.722 29.762 0.005 0.000 1.523 128 H HN -0.035 nan 8.280 nan 0.000 0.528 129 V N 8.310 128.046 119.914 -0.297 0.000 2.637 129 V HA -0.046 4.074 4.120 0.000 0.000 0.296 129 V C 1.614 177.549 176.094 -0.265 0.000 1.046 129 V CA 0.371 62.556 62.300 -0.193 0.000 1.066 129 V CB 1.207 32.956 31.823 -0.122 0.000 0.968 129 V HN 0.815 nan 8.190 nan 0.000 0.483 130 I N 2.946 123.471 120.570 -0.075 0.000 3.718 130 I HA 0.321 4.491 4.170 0.000 0.000 0.297 130 I C 0.509 176.622 176.117 -0.006 0.000 1.220 130 I CA 0.613 61.904 61.300 -0.015 0.000 1.381 130 I CB 1.045 39.080 38.000 0.058 0.000 1.238 130 I HN 0.701 nan 8.210 nan 0.000 0.448 131 C N -0.120 119.183 119.300 0.005 0.000 3.241 131 C HA 0.427 4.888 4.460 0.000 0.000 0.348 131 C C -1.261 173.762 174.990 0.055 0.000 1.180 131 C CA -0.652 58.382 59.018 0.027 0.000 1.273 131 C CB 1.010 28.758 27.740 0.014 0.000 1.620 131 C HN 0.497 nan 8.230 nan 0.000 0.510 132 H N 3.568 122.626 119.070 -0.021 0.000 2.595 132 H HA 0.726 5.282 4.556 0.000 0.000 0.313 132 H C -0.686 174.635 175.328 -0.011 0.000 1.023 132 H CA -0.269 55.769 56.048 -0.017 0.000 1.218 132 H CB 0.560 30.311 29.762 -0.019 0.000 1.403 132 H HN 0.607 nan 8.280 nan 0.000 0.477 133 L N 3.847 124.885 121.223 -0.309 0.000 2.439 133 L HA 0.366 4.706 4.340 0.000 0.000 0.261 133 L C 1.198 177.930 176.870 -0.230 0.000 1.153 133 L CA 0.255 54.979 54.840 -0.193 0.000 0.808 133 L CB 1.389 43.362 42.059 -0.143 0.000 1.126 133 L HN 0.955 nan 8.230 nan 0.000 0.460 134 T N -3.221 111.285 114.554 -0.080 0.000 2.512 134 T HA 0.444 4.794 4.350 0.000 0.000 0.211 134 T C -0.015 174.670 174.700 -0.025 0.000 0.767 134 T CA -0.383 61.699 62.100 -0.031 0.000 1.287 134 T CB 0.595 69.484 68.868 0.035 0.000 1.656 134 T HN 0.391 nan 8.240 nan 0.000 0.479 135 D N 0.710 121.107 120.400 -0.004 0.000 2.415 135 D HA 0.192 4.832 4.640 0.000 0.000 0.265 135 D C -0.434 175.865 176.300 -0.002 0.000 1.206 135 D CA 0.488 54.485 54.000 -0.005 0.000 1.113 135 D CB -0.086 40.715 40.800 0.002 0.000 1.192 135 D HN 0.933 nan 8.370 nan 0.000 0.586 136 E N 0.887 121.087 120.200 0.000 0.000 2.131 136 E HA -0.318 4.032 4.350 0.000 0.000 0.166 136 E C -0.592 176.008 176.600 -0.001 0.000 1.514 136 E CA 0.570 56.971 56.400 0.001 0.000 0.646 136 E CB -1.968 27.735 29.700 0.005 0.000 1.051 136 E HN 0.571 nan 8.360 nan 0.000 0.315 137 N N -0.874 117.824 118.700 -0.003 0.000 2.666 137 N HA -0.264 4.476 4.740 0.000 0.000 0.274 137 N C -0.206 175.300 175.510 -0.006 0.000 1.043 137 N CA 1.056 54.103 53.050 -0.005 0.000 0.782 137 N CB -1.101 37.385 38.487 -0.003 0.000 0.912 137 N HN 0.801 nan 8.380 nan 0.000 0.556 138 A N 0.590 123.404 122.820 -0.011 0.000 3.048 138 A HA 0.260 4.580 4.320 0.000 0.000 0.264 138 A C 0.738 178.312 177.584 -0.016 0.000 1.796 138 A CA -0.001 52.027 52.037 -0.014 0.000 1.445 138 A CB -0.188 18.797 19.000 -0.025 0.000 1.074 138 A HN 0.642 nan 8.150 nan 0.000 0.621 139 S N 0.985 116.679 115.700 -0.011 0.000 2.465 139 S HA 0.550 5.020 4.470 0.000 0.000 0.279 139 S C -0.560 174.035 174.600 -0.009 0.000 1.201 139 S CA -0.296 57.898 58.200 -0.010 0.000 1.053 139 S CB 0.110 63.306 63.200 -0.007 0.000 0.953 139 S HN 0.853 nan 8.310 nan 0.000 0.488 140 I N 4.775 125.337 120.570 -0.012 0.000 2.611 140 I HA 0.494 4.664 4.170 0.000 0.000 0.287 140 I C -1.177 174.933 176.117 -0.012 0.000 1.184 140 I CA 0.067 61.361 61.300 -0.010 0.000 1.054 140 I CB 1.847 39.841 38.000 -0.011 0.000 1.257 140 I HN 0.599 nan 8.210 nan 0.000 0.435 141 S N 8.419 124.113 115.700 -0.011 0.000 2.672 141 S HA 0.883 5.353 4.470 0.000 0.000 0.291 141 S C -0.665 173.928 174.600 -0.012 0.000 1.145 141 S CA -0.811 57.382 58.200 -0.012 0.000 1.013 141 S CB 1.761 64.954 63.200 -0.012 0.000 1.017 141 S HN 0.798 nan 8.310 nan 0.000 0.487 142 M N 1.279 120.870 119.600 -0.014 0.000 2.690 142 M HA 0.635 5.115 4.480 0.000 0.000 0.302 142 M C -1.454 174.835 176.300 -0.019 0.000 1.234 142 M CA -0.681 54.610 55.300 -0.016 0.000 0.853 142 M CB 1.346 33.937 32.600 -0.015 0.000 1.748 142 M HN 0.728 nan 8.290 nan 0.000 0.469 143 R N 1.872 122.360 120.500 -0.020 0.000 2.564 143 R HA 0.527 4.867 4.340 0.000 0.000 0.282 143 R C -0.383 175.901 176.300 -0.028 0.000 1.573 143 R CA -0.494 55.591 56.100 -0.024 0.000 1.588 143 R CB 0.965 31.253 30.300 -0.021 0.000 1.154 143 R HN 0.854 nan 8.270 nan 0.000 0.606 144 I N 1.820 122.371 120.570 -0.030 0.000 2.710 144 I HA -0.008 4.162 4.170 0.000 0.000 0.286 144 I C -0.168 175.924 176.117 -0.042 0.000 1.181 144 I CA 0.520 61.799 61.300 -0.036 0.000 1.430 144 I CB 0.412 38.391 38.000 -0.036 0.000 1.367 144 I HN 0.345 nan 8.210 nan 0.000 0.577 145 K N 6.714 127.085 120.400 -0.049 0.000 2.221 145 K HA 0.595 4.915 4.320 0.000 0.000 0.258 145 K C -1.768 174.793 176.600 -0.065 0.000 0.944 145 K CA -0.684 55.566 56.287 -0.061 0.000 0.823 145 K CB 1.713 34.169 32.500 -0.075 0.000 1.113 145 K HN 0.505 nan 8.250 nan 0.000 0.431 146 V N 4.165 124.044 119.914 -0.058 0.000 2.531 146 V HA 0.300 4.420 4.120 0.000 0.000 0.301 146 V C -0.657 175.428 176.094 -0.015 0.000 1.034 146 V CA -0.824 61.454 62.300 -0.037 0.000 0.865 146 V CB 1.558 33.364 31.823 -0.028 0.000 0.995 146 V HN 0.833 nan 8.190 nan 0.000 0.424 147 Q N 3.471 123.301 119.800 0.050 0.000 2.348 147 Q HA 0.556 4.896 4.340 0.000 0.000 0.271 147 Q C -0.437 175.681 176.000 0.197 0.000 1.067 147 Q CA -0.942 54.915 55.803 0.091 0.000 0.839 147 Q CB 2.061 30.852 28.738 0.090 0.000 1.354 147 Q HN 0.710 nan 8.270 nan 0.000 0.447 148 R N 2.070 122.604 120.500 0.056 0.000 2.296 148 R HA 0.430 4.770 4.340 0.000 0.000 0.327 148 R C -0.584 175.592 176.300 -0.208 0.000 1.137 148 R CA 0.110 56.207 56.100 -0.005 0.000 1.020 148 R CB 0.095 30.385 30.300 -0.016 0.000 1.110 148 R HN 0.741 nan 8.270 nan 0.000 0.499 149 G N 2.857 111.313 108.800 -0.573 0.000 3.212 149 G HA2 0.520 4.480 3.960 0.000 0.000 0.188 149 G HA3 0.520 4.480 3.960 0.000 0.000 0.188 149 G C -1.227 173.288 174.900 -0.641 0.000 1.254 149 G CA -0.900 43.579 45.100 -1.036 0.000 0.957 149 G HN 0.592 nan 8.290 nan 0.000 0.596 150 R N -1.727 118.447 120.500 -0.544 0.000 2.626 150 R HA 0.639 4.979 4.340 0.000 0.000 0.274 150 R C 0.423 176.751 176.300 0.046 0.000 1.031 150 R CA 0.001 56.025 56.100 -0.127 0.000 0.898 150 R CB 1.268 31.517 30.300 -0.085 0.000 1.222 150 R HN 1.947 nan 8.270 nan 0.000 0.455 151 G N 1.843 110.734 108.800 0.151 0.000 2.561 151 G HA2 -0.374 3.586 3.960 0.000 0.000 0.289 151 G HA3 -0.374 3.586 3.960 0.000 0.000 0.289 151 G C -1.218 173.893 174.900 0.352 0.000 1.169 151 G CA 0.771 45.996 45.100 0.207 0.000 0.980 151 G HN 0.891 nan 8.290 nan 0.000 0.550 152 Y N 0.014 120.421 120.300 0.179 0.000 2.322 152 Y HA 0.591 5.141 4.550 0.000 0.000 0.324 152 Y C -0.429 175.573 175.900 0.170 0.000 1.027 152 Y CA -0.860 57.338 58.100 0.164 0.000 1.179 152 Y CB 1.856 40.364 38.460 0.079 0.000 1.136 152 Y HN 0.573 nan 8.280 nan 0.000 0.449 153 V N 9.190 128.951 119.914 -0.256 0.000 2.334 153 V HA 0.396 4.516 4.120 0.000 0.000 0.281 153 V C -2.145 173.656 176.094 -0.489 0.000 1.016 153 V CA -2.068 60.115 62.300 -0.195 0.000 0.832 153 V CB 1.024 32.931 31.823 0.139 0.000 0.999 153 V HN 0.700 nan 8.190 nan 0.000 0.439 154 P HA 0.076 nan 4.420 nan 0.000 0.269 154 P C 0.289 177.511 177.300 -0.130 0.000 1.217 154 P CA -0.038 62.913 63.100 -0.249 0.000 0.783 154 P CB 0.705 32.400 31.700 -0.008 0.000 0.898 155 A N 1.089 123.868 122.820 -0.067 0.000 2.359 155 A HA 0.126 4.446 4.320 0.000 0.000 0.240 155 A C 1.302 178.886 177.584 0.001 0.000 1.306 155 A CA 0.812 52.834 52.037 -0.026 0.000 0.898 155 A CB -1.045 17.949 19.000 -0.010 0.000 0.956 155 A HN 0.516 nan 8.150 nan 0.000 0.497 156 S N -3.193 112.508 115.700 0.002 0.000 2.593 156 S HA 0.015 4.485 4.470 0.000 0.000 0.235 156 S C 1.499 176.099 174.600 -0.000 0.000 1.059 156 S CA 0.887 59.094 58.200 0.011 0.000 0.953 156 S CB -0.203 63.014 63.200 0.028 0.000 0.897 156 S HN 0.322 nan 8.310 nan 0.000 0.507 157 T N 0.687 115.236 114.554 -0.008 0.000 3.040 157 T HA 0.307 4.657 4.350 0.000 0.000 0.252 157 T C 1.614 176.292 174.700 -0.036 0.000 1.064 157 T CA 0.557 62.648 62.100 -0.015 0.000 1.110 157 T CB 0.026 68.891 68.868 -0.005 0.000 0.921 157 T HN 0.339 nan 8.240 nan 0.000 0.480 158 R N 1.036 121.511 120.500 -0.041 0.000 1.991 158 R HA 0.417 4.757 4.340 0.000 0.000 0.205 158 R C 0.056 176.282 176.300 -0.123 0.000 1.356 158 R CA 0.743 56.798 56.100 -0.075 0.000 1.066 158 R CB -0.585 29.711 30.300 -0.007 0.000 0.854 158 R HN 0.393 nan 8.270 nan 0.000 0.487 159 I N 1.345 121.879 120.570 -0.061 0.000 8.192 159 I HA -0.296 3.874 4.170 0.000 0.000 0.126 159 I C -0.868 175.180 176.117 -0.114 0.000 1.847 159 I CA 0.279 61.556 61.300 -0.039 0.000 2.049 159 I CB -0.867 37.113 38.000 -0.033 0.000 3.776 159 I HN 0.576 nan 8.210 nan 0.000 0.173 160 H N 4.203 123.272 119.070 -0.001 0.000 2.497 160 H HA 0.640 5.196 4.556 0.000 0.000 0.348 160 H C 0.141 175.467 175.328 -0.004 0.000 1.335 160 H CA -0.292 55.756 56.048 -0.000 0.000 1.395 160 H CB 1.250 31.014 29.762 0.003 0.000 1.658 160 H HN 0.450 nan 8.280 nan 0.000 0.613 161 S N 0.897 116.682 115.700 0.141 0.000 2.317 161 S HA 0.077 4.547 4.470 0.000 0.000 0.144 161 S C 0.390 175.023 174.600 0.056 0.000 1.660 161 S CA -0.605 57.635 58.200 0.067 0.000 1.273 161 S CB 0.431 63.651 63.200 0.033 0.000 1.330 161 S HN 0.553 nan 8.310 nan 0.000 0.395 162 E N 2.088 122.317 120.200 0.048 0.000 2.072 162 E HA -0.047 4.303 4.350 0.000 0.000 0.190 162 E C 0.433 177.041 176.600 0.013 0.000 0.982 162 E CA 1.033 57.447 56.400 0.023 0.000 0.803 162 E CB 0.202 29.906 29.700 0.007 0.000 0.755 162 E HN 0.662 nan 8.360 nan 0.000 0.453 163 E N -0.271 119.935 120.200 0.010 0.000 3.254 163 E HA 0.045 4.395 4.350 0.000 0.000 0.184 163 E C -0.112 176.489 176.600 0.001 0.000 0.967 163 E CA -0.028 56.374 56.400 0.003 0.000 1.311 163 E CB 0.580 30.278 29.700 -0.003 0.000 1.071 163 E HN -0.047 nan 8.360 nan 0.000 0.456 164 D N 0.898 121.303 120.400 0.008 0.000 2.454 164 D HA -0.030 4.610 4.640 0.000 0.000 0.214 164 D C 1.505 177.806 176.300 0.003 0.000 1.088 164 D CA 0.344 54.346 54.000 0.004 0.000 0.855 164 D CB 0.575 41.382 40.800 0.010 0.000 1.025 164 D HN 0.191 nan 8.370 nan 0.000 0.502 165 E N 0.324 120.528 120.200 0.006 0.000 2.002 165 E HA -0.221 4.129 4.350 0.000 0.000 0.205 165 E C 1.781 178.381 176.600 0.000 0.000 1.020 165 E CA 1.418 57.820 56.400 0.004 0.000 0.856 165 E CB 0.223 29.927 29.700 0.006 0.000 0.788 165 E HN 0.138 nan 8.360 nan 0.000 0.477 166 R N -0.210 120.290 120.500 0.000 0.000 2.087 166 R HA 0.184 4.524 4.340 0.000 0.000 0.213 166 R C -1.201 175.096 176.300 -0.004 0.000 1.137 166 R CA 0.047 56.146 56.100 -0.001 0.000 1.022 166 R CB -0.993 29.307 30.300 -0.001 0.000 0.920 166 R HN 0.284 nan 8.270 nan 0.000 0.451 167 P HA 0.134 nan 4.420 nan 0.000 0.275 167 P C -0.381 176.913 177.300 -0.011 0.000 1.270 167 P CA -0.030 63.066 63.100 -0.007 0.000 0.791 167 P CB 0.455 32.151 31.700 -0.005 0.000 1.089 168 I N -4.986 115.574 120.570 -0.016 0.000 2.686 168 I HA 0.783 4.953 4.170 0.000 0.000 0.295 168 I C 0.265 176.364 176.117 -0.030 0.000 1.114 168 I CA -0.728 60.556 61.300 -0.026 0.000 1.038 168 I CB 2.189 40.166 38.000 -0.037 0.000 1.238 168 I HN 0.569 nan 8.210 nan 0.000 0.420 169 G N 3.848 112.628 108.800 -0.034 0.000 3.743 169 G HA2 -0.017 3.943 3.960 0.000 0.000 0.220 169 G HA3 -0.017 3.943 3.960 0.000 0.000 0.220 169 G C 0.107 174.990 174.900 -0.028 0.000 0.914 169 G CA -0.651 44.429 45.100 -0.033 0.000 0.851 169 G HN 0.491 nan 8.290 nan 0.000 0.573 170 R N 0.394 120.881 120.500 -0.021 0.000 2.490 170 R HA 0.687 5.027 4.340 0.000 0.000 0.278 170 R C -0.495 175.795 176.300 -0.017 0.000 1.069 170 R CA -0.179 55.913 56.100 -0.014 0.000 1.080 170 R CB 0.886 31.185 30.300 -0.001 0.000 1.030 170 R HN 0.258 nan 8.270 nan 0.000 0.491 171 L N 4.503 125.717 121.223 -0.016 0.000 2.406 171 L HA 0.315 4.655 4.340 0.000 0.000 0.270 171 L C 0.058 176.921 176.870 -0.011 0.000 0.982 171 L CA -1.039 53.791 54.840 -0.017 0.000 0.843 171 L CB 1.582 43.621 42.059 -0.033 0.000 1.225 171 L HN 0.250 nan 8.230 nan 0.000 0.412 172 L N 2.241 123.465 121.223 0.003 0.000 2.483 172 L HA 0.508 4.848 4.340 0.000 0.000 0.276 172 L C -0.222 176.643 176.870 -0.008 0.000 1.213 172 L CA 0.012 54.856 54.840 0.007 0.000 0.843 172 L CB 0.452 42.522 42.059 0.019 0.000 1.107 172 L HN 0.296 nan 8.230 nan 0.000 0.487 173 V N 0.655 120.558 119.914 -0.018 0.000 2.888 173 V HA 0.249 4.369 4.120 0.000 0.000 0.309 173 V C -0.635 175.429 176.094 -0.049 0.000 1.114 173 V CA -0.871 61.411 62.300 -0.029 0.000 0.940 173 V CB 2.113 33.911 31.823 -0.041 0.000 1.021 173 V HN 0.725 nan 8.190 nan 0.000 0.426 174 D N 3.398 123.785 120.400 -0.022 0.000 2.520 174 D HA 0.269 4.909 4.640 0.000 0.000 0.243 174 D C 0.329 176.548 176.300 -0.135 0.000 1.160 174 D CA 0.552 54.528 54.000 -0.039 0.000 0.877 174 D CB 1.095 41.989 40.800 0.156 0.000 1.150 174 D HN 0.798 nan 8.370 nan 0.000 0.494 175 A N 2.551 125.161 122.820 -0.351 0.000 2.366 175 A HA 0.378 4.698 4.320 0.000 0.000 0.322 175 A C 0.467 177.726 177.584 -0.543 0.000 1.397 175 A CA -0.866 50.850 52.037 -0.535 0.000 0.984 175 A CB -0.028 18.536 19.000 -0.727 0.000 1.149 175 A HN 0.723 nan 8.150 nan 0.000 0.540 176 C N 1.975 121.138 119.300 -0.228 0.000 2.328 176 C HA 0.526 4.986 4.460 0.000 0.000 0.446 176 C C 0.793 175.759 174.990 -0.040 0.000 1.090 176 C CA -0.952 58.106 59.018 0.067 0.000 1.510 176 C CB -2.652 25.194 27.740 0.176 0.000 1.543 176 C HN 0.789 nan 8.230 nan 0.000 0.533 177 Y N 2.575 122.918 120.300 0.071 0.000 2.193 177 Y HA -0.149 4.401 4.550 0.000 0.000 0.285 177 Y C 2.182 178.111 175.900 0.049 0.000 1.166 177 Y CA 1.673 59.797 58.100 0.040 0.000 1.181 177 Y CB -0.684 37.790 38.460 0.024 0.000 0.976 177 Y HN 0.728 nan 8.280 nan 0.000 0.520 178 S N 1.500 117.333 115.700 0.221 0.000 2.571 178 S HA 0.019 4.489 4.470 0.000 0.000 0.297 178 S C -1.982 172.676 174.600 0.096 0.000 1.234 178 S CA -1.106 57.180 58.200 0.143 0.000 1.120 178 S CB 0.833 64.113 63.200 0.133 0.000 0.923 178 S HN 0.068 nan 8.310 nan 0.000 0.504 179 P HA -0.065 nan 4.420 nan 0.000 0.214 179 P C 0.180 177.508 177.300 0.047 0.000 1.163 179 P CA 0.472 63.604 63.100 0.052 0.000 0.883 179 P CB -0.084 31.643 31.700 0.045 0.000 0.788 180 V N 1.679 121.622 119.914 0.048 0.000 2.493 180 V HA -0.089 4.031 4.120 0.000 0.000 0.292 180 V C 1.569 177.690 176.094 0.044 0.000 1.016 180 V CA 0.878 63.204 62.300 0.044 0.000 1.097 180 V CB -0.121 31.728 31.823 0.043 0.000 0.947 180 V HN 0.151 nan 8.190 nan 0.000 0.479 181 E N 4.064 124.289 120.200 0.042 0.000 2.021 181 E HA 0.094 4.444 4.350 0.000 0.000 0.191 181 E C 1.049 177.668 176.600 0.032 0.000 0.971 181 E CA 0.326 56.747 56.400 0.035 0.000 0.825 181 E CB 0.359 30.081 29.700 0.038 0.000 0.788 181 E HN 0.567 nan 8.360 nan 0.000 0.460 182 R N 0.933 121.458 120.500 0.043 0.000 2.750 182 R HA 0.484 4.824 4.340 0.000 0.000 0.281 182 R C -1.437 174.897 176.300 0.057 0.000 0.972 182 R CA -0.434 55.692 56.100 0.043 0.000 0.912 182 R CB 1.190 31.512 30.300 0.038 0.000 1.187 182 R HN 0.184 nan 8.270 nan 0.000 0.464 183 I N 0.611 121.217 120.570 0.060 0.000 2.563 183 I HA 0.613 4.783 4.170 0.000 0.000 0.285 183 I C -1.213 174.960 176.117 0.094 0.000 1.123 183 I CA -0.886 60.461 61.300 0.078 0.000 1.059 183 I CB 2.027 40.076 38.000 0.082 0.000 1.229 183 I HN 0.605 nan 8.210 nan 0.000 0.442 184 A N 5.590 128.458 122.820 0.080 0.000 2.365 184 A HA 0.869 5.189 4.320 0.000 0.000 0.318 184 A C -1.306 176.323 177.584 0.075 0.000 1.091 184 A CA -0.593 51.462 52.037 0.029 0.000 0.763 184 A CB 1.311 20.291 19.000 -0.034 0.000 1.248 184 A HN 0.800 nan 8.150 nan 0.000 0.442 185 Y N 0.724 121.034 120.300 0.017 0.000 2.393 185 Y HA 0.794 5.344 4.550 0.000 0.000 0.341 185 Y C -0.689 175.209 175.900 -0.004 0.000 0.988 185 Y CA -1.584 56.516 58.100 0.000 0.000 1.078 185 Y CB 1.306 39.759 38.460 -0.010 0.000 1.203 185 Y HN 0.466 nan 8.280 nan 0.000 0.453 186 N N 2.297 121.039 118.700 0.070 0.000 2.284 186 N HA 0.529 5.269 4.740 0.000 0.000 0.300 186 N C -1.623 173.909 175.510 0.037 0.000 1.047 186 N CA -0.841 52.218 53.050 0.015 0.000 0.821 186 N CB 2.568 41.054 38.487 -0.002 0.000 1.337 186 N HN 0.559 nan 8.380 nan 0.000 0.482 187 V N 1.946 121.876 119.914 0.026 0.000 2.334 187 V HA 0.348 4.468 4.120 0.000 0.000 0.281 187 V C 0.067 176.175 176.094 0.023 0.000 1.016 187 V CA -0.645 61.657 62.300 0.002 0.000 0.832 187 V CB 0.758 32.559 31.823 -0.037 0.000 0.999 187 V HN 0.710 nan 8.190 nan 0.000 0.439 188 E N 4.063 124.273 120.200 0.017 0.000 2.320 188 E HA 0.857 5.207 4.350 0.000 0.000 0.264 188 E C -0.440 176.173 176.600 0.021 0.000 0.923 188 E CA -1.099 55.313 56.400 0.021 0.000 0.796 188 E CB 2.234 31.943 29.700 0.016 0.000 1.262 188 E HN 0.592 nan 8.360 nan 0.000 0.428 189 A N 1.040 123.873 122.820 0.022 0.000 2.477 189 A HA 0.527 4.847 4.320 0.000 0.000 0.246 189 A C -0.145 177.449 177.584 0.017 0.000 1.078 189 A CA 0.197 52.247 52.037 0.022 0.000 0.770 189 A CB 0.196 19.208 19.000 0.021 0.000 1.011 189 A HN 0.688 nan 8.150 nan 0.000 0.494 190 A N 2.019 124.849 122.820 0.017 0.000 2.355 190 A HA 0.727 5.047 4.320 0.000 0.000 0.324 190 A C 0.045 177.636 177.584 0.012 0.000 1.117 190 A CA -0.792 51.253 52.037 0.013 0.000 0.785 190 A CB 0.810 19.817 19.000 0.011 0.000 1.254 190 A HN 0.872 nan 8.150 nan 0.000 0.453 191 R N 1.226 121.731 120.500 0.008 0.000 2.229 191 R HA 0.584 4.924 4.340 0.000 0.000 0.328 191 R C -1.456 174.847 176.300 0.005 0.000 1.009 191 R CA 0.013 56.118 56.100 0.007 0.000 0.864 191 R CB 0.493 30.797 30.300 0.006 0.000 1.085 191 R HN 0.454 nan 8.270 nan 0.000 0.453 192 V N 4.607 124.524 119.914 0.006 0.000 2.789 192 V HA 0.229 4.349 4.120 0.000 0.000 0.311 192 V C 1.273 177.370 176.094 0.004 0.000 1.073 192 V CA -0.791 61.511 62.300 0.004 0.000 0.921 192 V CB 1.825 33.651 31.823 0.005 0.000 1.009 192 V HN 0.952 nan 8.190 nan 0.000 0.426 193 E N 1.940 122.142 120.200 0.002 0.000 2.070 193 E HA -0.260 4.090 4.350 0.000 0.000 0.197 193 E C 1.168 177.770 176.600 0.004 0.000 1.004 193 E CA 2.091 58.492 56.400 0.002 0.000 0.805 193 E CB 0.296 29.997 29.700 0.001 0.000 0.744 193 E HN 0.794 nan 8.360 nan 0.000 0.451 194 Q N 0.546 120.349 119.800 0.004 0.000 1.988 194 Q HA 0.073 4.413 4.340 0.000 0.000 0.651 194 Q C 0.580 176.586 176.000 0.009 0.000 0.977 194 Q CA 0.715 56.522 55.803 0.006 0.000 0.748 194 Q CB -0.343 28.399 28.738 0.006 0.000 3.195 194 Q HN 0.216 nan 8.270 nan 0.000 0.286 195 R N 0.272 120.778 120.500 0.011 0.000 2.827 195 R HA 0.117 4.457 4.340 0.000 0.000 0.269 195 R C 0.452 176.761 176.300 0.014 0.000 1.048 195 R CA 0.968 57.077 56.100 0.014 0.000 1.173 195 R CB -0.083 30.228 30.300 0.018 0.000 1.070 195 R HN 0.597 nan 8.270 nan 0.000 0.498 196 T N -3.881 110.683 114.554 0.017 0.000 2.955 196 T HA -0.030 4.320 4.350 0.000 0.000 0.251 196 T C 0.271 174.984 174.700 0.022 0.000 1.002 196 T CA -0.068 62.042 62.100 0.017 0.000 0.970 196 T CB -0.059 68.818 68.868 0.015 0.000 1.091 196 T HN 0.741 nan 8.240 nan 0.000 0.495 197 D N 3.366 123.781 120.400 0.026 0.000 2.671 197 D HA 0.212 4.852 4.640 0.000 0.000 0.228 197 D C -0.331 175.993 176.300 0.040 0.000 1.102 197 D CA -0.360 53.660 54.000 0.033 0.000 1.044 197 D CB -0.278 40.543 40.800 0.034 0.000 1.113 197 D HN 0.226 nan 8.370 nan 0.000 0.480 198 L N 1.386 122.631 121.223 0.037 0.000 2.341 198 L HA 0.385 4.725 4.340 0.000 0.000 0.278 198 L C 0.116 177.011 176.870 0.041 0.000 1.005 198 L CA -0.618 54.246 54.840 0.041 0.000 0.818 198 L CB 1.556 43.632 42.059 0.028 0.000 1.259 198 L HN 0.053 nan 8.230 nan 0.000 0.418 199 D N 2.244 122.676 120.400 0.052 0.000 2.283 199 D HA 0.346 4.986 4.640 0.000 0.000 0.248 199 D C 0.042 176.355 176.300 0.022 0.000 1.072 199 D CA -0.051 53.973 54.000 0.040 0.000 0.929 199 D CB 1.790 42.620 40.800 0.050 0.000 1.182 199 D HN 0.281 nan 8.370 nan 0.000 0.433 200 K N 1.596 122.000 120.400 0.005 0.000 2.426 200 K HA 0.337 4.657 4.320 0.000 0.000 0.254 200 K C -1.420 175.173 176.600 -0.012 0.000 0.936 200 K CA -0.736 55.551 56.287 0.001 0.000 0.801 200 K CB 1.214 33.718 32.500 0.006 0.000 1.139 200 K HN 0.219 nan 8.250 nan 0.000 0.424 201 L N 6.479 127.696 121.223 -0.011 0.000 2.262 201 L HA 0.425 4.765 4.340 0.000 0.000 0.288 201 L C -1.486 175.390 176.870 0.010 0.000 1.035 201 L CA -0.474 54.360 54.840 -0.011 0.000 0.820 201 L CB 1.222 43.266 42.059 -0.025 0.000 1.204 201 L HN 0.438 nan 8.230 nan 0.000 0.424 202 V N 7.601 127.533 119.914 0.030 0.000 2.398 202 V HA 0.410 4.530 4.120 0.000 0.000 0.282 202 V C -0.037 176.091 176.094 0.056 0.000 1.014 202 V CA -0.499 61.820 62.300 0.032 0.000 0.838 202 V CB 2.022 33.860 31.823 0.025 0.000 1.018 202 V HN 0.671 nan 8.190 nan 0.000 0.432 203 I N 3.579 124.180 120.570 0.052 0.000 2.378 203 I HA 0.562 4.732 4.170 0.000 0.000 0.291 203 I C 0.239 176.377 176.117 0.034 0.000 0.992 203 I CA -0.280 61.063 61.300 0.072 0.000 1.154 203 I CB 1.643 39.697 38.000 0.091 0.000 1.315 203 I HN 0.613 nan 8.210 nan 0.000 0.448 204 E N 6.332 126.561 120.200 0.047 0.000 2.349 204 E HA 0.333 4.683 4.350 0.000 0.000 0.265 204 E C -0.932 175.666 176.600 -0.004 0.000 1.064 204 E CA -0.714 55.697 56.400 0.018 0.000 0.886 204 E CB 1.666 31.464 29.700 0.163 0.000 1.036 204 E HN 0.430 nan 8.360 nan 0.000 0.413 205 M N 2.228 121.762 119.600 -0.110 0.000 2.321 205 M HA 0.252 4.732 4.480 0.000 0.000 0.315 205 M C -1.589 174.711 176.300 0.001 0.000 1.052 205 M CA -0.379 54.890 55.300 -0.051 0.000 0.936 205 M CB 1.685 34.240 32.600 -0.075 0.000 1.639 205 M HN 0.226 nan 8.290 nan 0.000 0.433 206 E N 2.986 123.222 120.200 0.060 0.000 2.222 206 E HA 0.724 5.074 4.350 0.000 0.000 0.267 206 E C -1.177 175.456 176.600 0.055 0.000 0.884 206 E CA -0.444 56.009 56.400 0.089 0.000 0.764 206 E CB 2.143 31.903 29.700 0.101 0.000 1.169 206 E HN 0.753 nan 8.360 nan 0.000 0.413 207 T N 1.420 116.006 114.554 0.054 0.000 2.923 207 T HA 0.139 4.489 4.350 0.000 0.000 0.311 207 T C 0.953 175.676 174.700 0.039 0.000 1.183 207 T CA -0.854 61.271 62.100 0.041 0.000 1.020 207 T CB 1.099 69.985 68.868 0.031 0.000 1.165 207 T HN 0.420 nan 8.240 nan 0.000 0.482 208 N N 1.158 119.876 118.700 0.029 0.000 2.216 208 N HA 0.128 4.868 4.740 0.000 0.000 0.183 208 N C 1.435 176.948 175.510 0.006 0.000 1.017 208 N CA 1.658 54.718 53.050 0.016 0.000 0.861 208 N CB -0.118 38.370 38.487 0.001 0.000 0.986 208 N HN 0.983 nan 8.380 nan 0.000 0.428 209 G N -1.367 107.438 108.800 0.010 0.000 3.302 209 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 209 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 209 G C 1.064 175.968 174.900 0.007 0.000 1.008 209 G CA 0.600 45.704 45.100 0.007 0.000 0.852 209 G HN 0.480 nan 8.290 nan 0.000 0.485 210 T N -0.700 113.858 114.554 0.006 0.000 2.737 210 T HA 0.160 4.511 4.350 0.000 0.000 0.269 210 T C 0.987 175.697 174.700 0.016 0.000 1.040 210 T CA 1.766 63.874 62.100 0.012 0.000 1.142 210 T CB 0.439 69.320 68.868 0.021 0.000 0.861 210 T HN 0.866 nan 8.240 nan 0.000 0.456 211 I N 1.687 122.268 120.570 0.018 0.000 2.969 211 I HA 0.379 4.549 4.170 0.000 0.000 0.307 211 I C -1.428 174.698 176.117 0.015 0.000 1.149 211 I CA -1.682 59.628 61.300 0.017 0.000 1.008 211 I CB 2.308 40.319 38.000 0.019 0.000 1.232 211 I HN 0.288 nan 8.210 nan 0.000 0.435 212 D N 5.708 126.115 120.400 0.011 0.000 2.225 212 D HA 0.278 4.918 4.640 0.000 0.000 0.249 212 D C -2.345 173.956 176.300 0.002 0.000 1.052 212 D CA -1.511 52.493 54.000 0.007 0.000 0.909 212 D CB 1.578 42.382 40.800 0.006 0.000 1.186 212 D HN 0.234 nan 8.370 nan 0.000 0.431 213 P HA -0.210 nan 4.420 nan 0.000 0.216 213 P C 1.301 178.590 177.300 -0.018 0.000 1.150 213 P CA 1.379 64.468 63.100 -0.020 0.000 0.843 213 P CB 0.211 31.882 31.700 -0.049 0.000 0.787 214 E N 0.230 120.420 120.200 -0.015 0.000 2.028 214 E HA -0.208 4.142 4.350 0.000 0.000 0.191 214 E C 1.655 178.252 176.600 -0.006 0.000 0.988 214 E CA 1.137 57.529 56.400 -0.012 0.000 0.799 214 E CB -0.285 29.408 29.700 -0.011 0.000 0.755 214 E HN 0.280 nan 8.360 nan 0.000 0.447 215 E N -0.268 119.932 120.200 -0.001 0.000 2.418 215 E HA -0.069 4.281 4.350 0.000 0.000 0.197 215 E C 1.660 178.264 176.600 0.006 0.000 1.026 215 E CA 0.400 56.802 56.400 0.003 0.000 0.862 215 E CB 0.150 29.853 29.700 0.005 0.000 0.799 215 E HN 0.316 nan 8.360 nan 0.000 0.518 216 A N 0.952 123.776 122.820 0.005 0.000 2.067 216 A HA -0.077 4.243 4.320 0.000 0.000 0.217 216 A C 1.971 179.561 177.584 0.009 0.000 1.156 216 A CA 0.620 52.663 52.037 0.010 0.000 0.683 216 A CB -0.030 18.976 19.000 0.010 0.000 0.808 216 A HN 0.092 nan 8.150 nan 0.000 0.455 217 I N 0.432 121.004 120.570 0.004 0.000 2.400 217 I HA -0.138 4.032 4.170 0.000 0.000 0.248 217 I C 2.612 178.732 176.117 0.006 0.000 1.109 217 I CA 1.461 62.763 61.300 0.004 0.000 1.425 217 I CB -1.221 36.778 38.000 -0.002 0.000 1.094 217 I HN 0.532 nan 8.210 nan 0.000 0.425 218 R N 1.337 121.840 120.500 0.005 0.000 2.096 218 R HA -0.093 4.247 4.340 0.000 0.000 0.235 218 R C 2.136 178.442 176.300 0.009 0.000 1.127 218 R CA 1.097 57.200 56.100 0.006 0.000 0.968 218 R CB -0.583 29.719 30.300 0.004 0.000 0.861 218 R HN 0.255 nan 8.270 nan 0.000 0.440 219 R N 0.609 121.116 120.500 0.011 0.000 2.148 219 R HA 0.065 4.405 4.340 0.000 0.000 0.223 219 R C 2.162 178.471 176.300 0.016 0.000 1.088 219 R CA 1.111 57.219 56.100 0.013 0.000 0.985 219 R CB -0.114 30.195 30.300 0.014 0.000 0.880 219 R HN 0.356 nan 8.270 nan 0.000 0.451 220 A N 0.487 123.317 122.820 0.016 0.000 2.169 220 A HA 0.174 4.494 4.320 0.000 0.000 0.212 220 A C 2.000 179.595 177.584 0.018 0.000 1.153 220 A CA 1.007 53.054 52.037 0.018 0.000 0.756 220 A CB 0.010 19.021 19.000 0.018 0.000 0.813 220 A HN 0.327 nan 8.150 nan 0.000 0.471 221 A N -1.599 121.230 122.820 0.016 0.000 2.014 221 A HA 0.100 4.420 4.320 0.000 0.000 0.210 221 A C 2.186 179.782 177.584 0.021 0.000 1.188 221 A CA 1.700 53.748 52.037 0.017 0.000 0.731 221 A CB -0.774 18.235 19.000 0.014 0.000 0.858 221 A HN 0.370 nan 8.150 nan 0.000 0.464 222 T N -0.284 114.281 114.554 0.018 0.000 2.904 222 T HA -0.026 4.324 4.350 0.000 0.000 0.267 222 T C 1.748 176.461 174.700 0.022 0.000 1.059 222 T CA 1.435 63.547 62.100 0.019 0.000 1.137 222 T CB -0.484 68.394 68.868 0.015 0.000 0.879 222 T HN 0.364 nan 8.240 nan 0.000 0.467 223 I N 0.666 121.249 120.570 0.021 0.000 2.252 223 I HA -0.055 4.115 4.170 0.000 0.000 0.245 223 I C 2.277 178.412 176.117 0.030 0.000 1.102 223 I CA 0.765 62.078 61.300 0.022 0.000 1.385 223 I CB -0.355 37.657 38.000 0.021 0.000 1.064 223 I HN 0.269 nan 8.210 nan 0.000 0.414 224 L N 1.166 122.409 121.223 0.033 0.000 2.201 224 L HA -0.066 4.274 4.340 0.000 0.000 0.212 224 L C 2.410 179.312 176.870 0.053 0.000 1.105 224 L CA 1.764 56.629 54.840 0.043 0.000 0.775 224 L CB -0.627 41.453 42.059 0.036 0.000 0.913 224 L HN 0.157 nan 8.230 nan 0.000 0.440 225 A N -1.047 121.800 122.820 0.045 0.000 1.970 225 A HA -0.110 4.210 4.320 0.000 0.000 0.216 225 A C 2.110 179.726 177.584 0.054 0.000 1.170 225 A CA 1.133 53.200 52.037 0.050 0.000 0.645 225 A CB -0.422 18.601 19.000 0.039 0.000 0.816 225 A HN 0.550 nan 8.150 nan 0.000 0.447 226 E N -0.151 120.074 120.200 0.041 0.000 2.153 226 E HA -0.193 4.157 4.350 0.000 0.000 0.194 226 E C 2.005 178.627 176.600 0.037 0.000 0.988 226 E CA 1.103 57.522 56.400 0.031 0.000 0.811 226 E CB -0.096 29.615 29.700 0.017 0.000 0.746 226 E HN 0.548 nan 8.360 nan 0.000 0.466 227 Q N 0.202 120.037 119.800 0.059 0.000 2.172 227 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 227 Q C 2.285 178.404 176.000 0.198 0.000 0.964 227 Q CA 0.790 56.643 55.803 0.084 0.000 0.855 227 Q CB -0.028 28.777 28.738 0.113 0.000 0.918 227 Q HN 0.393 nan 8.270 nan 0.000 0.444 228 L N 0.452 121.796 121.223 0.202 0.000 2.291 228 L HA -0.089 4.251 4.340 0.000 0.000 0.214 228 L C 1.573 178.581 176.870 0.231 0.000 1.120 228 L CA 0.770 55.769 54.840 0.265 0.000 0.799 228 L CB -0.181 41.960 42.059 0.136 0.000 0.925 228 L HN 0.173 nan 8.230 nan 0.000 0.446 229 E N 0.161 120.436 120.200 0.125 0.000 2.489 229 E HA 0.033 4.383 4.350 0.000 0.000 0.193 229 E C 1.896 178.515 176.600 0.032 0.000 1.057 229 E CA 0.441 56.886 56.400 0.076 0.000 0.866 229 E CB 0.239 29.964 29.700 0.042 0.000 0.916 229 E HN 0.432 nan 8.360 nan 0.000 0.500 230 A N 0.203 123.012 122.820 -0.018 0.000 2.081 230 A HA 0.040 4.361 4.320 0.000 0.000 0.214 230 A C 1.278 178.704 177.584 -0.264 0.000 1.158 230 A CA 0.225 52.147 52.037 -0.192 0.000 0.724 230 A CB -0.197 18.597 19.000 -0.343 0.000 0.826 230 A HN 0.146 nan 8.150 nan 0.000 0.463 231 F N -0.693 119.260 119.950 0.005 0.000 2.773 231 F HA 0.101 4.628 4.527 0.000 0.000 0.304 231 F C 1.732 177.535 175.800 0.004 0.000 1.129 231 F CA 0.149 58.152 58.000 0.005 0.000 1.378 231 F CB 0.025 39.028 39.000 0.005 0.000 1.095 231 F HN 0.006 nan 8.300 nan 0.000 0.565 232 V N -1.215 118.773 119.914 0.124 0.000 2.278 232 V HA -0.116 4.004 4.120 0.000 0.000 0.238 232 V C 0.594 176.715 176.094 0.045 0.000 1.039 232 V CA 1.055 63.403 62.300 0.080 0.000 1.017 232 V CB -0.163 31.694 31.823 0.058 0.000 0.657 232 V HN 0.039 nan 8.190 nan 0.000 0.462 233 D N 0.713 121.124 120.400 0.018 0.000 2.249 233 D HA 0.308 4.948 4.640 0.000 0.000 0.246 233 D C -0.592 175.704 176.300 -0.007 0.000 1.114 233 D CA -0.249 53.755 54.000 0.005 0.000 0.854 233 D CB 0.697 41.495 40.800 -0.003 0.000 1.132 233 D HN -0.127 nan 8.370 nan 0.000 0.461 234 L N 3.410 124.633 121.223 -0.000 0.000 2.421 234 L HA 0.568 4.908 4.340 0.000 0.000 0.263 234 L C 0.800 177.663 176.870 -0.012 0.000 1.122 234 L CA -0.285 54.552 54.840 -0.006 0.000 0.804 234 L CB 0.962 43.026 42.059 0.007 0.000 1.150 234 L HN 0.567 nan 8.230 nan 0.000 0.457 235 R N 0.000 120.490 120.500 -0.017 0.000 2.786 235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 235 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 235 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535