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 1yq9_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKRPSVVYLH NAECTGCSES VLRTVDPYVD ELILDVISMD YHETLMAGAG DATA SEQUENCE HAVEEALHEA IKGDFVCVIE GGIPMGDGGY WGKVGGRNMY DICAEVAPKA DATA SEQUENCE KAVIAIGTCA TYGGVQAAKP NPTGTVGVNE ALGKLGVKAI NIAGCPPNPM DATA SEQUENCE NFVGTVVHLL TKGMPELDKQ GRPVMFFGET VHDNCPRLKH FEAGEFATSF DATA SEQUENCE GSPEAKKGYC LYELGCKGPD TYNNCPKQLF NQVNWPVQAG HPCIACSEPN DATA SEQUENCE FWDLYSPFYS A 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.618 176.600 0.029 0.000 0.988 4 K CA 0.000 56.304 56.287 0.028 0.000 0.838 4 K CB 0.000 32.516 32.500 0.027 0.000 1.064 5 K N 0.518 120.935 120.400 0.028 0.000 2.128 5 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 5 K C 0.678 177.296 176.600 0.030 0.000 1.050 5 K CA 0.451 56.754 56.287 0.026 0.000 0.966 5 K CB 0.369 32.882 32.500 0.022 0.000 0.759 5 K HN 0.017 nan 8.250 nan 0.000 0.454 6 R N 1.902 122.423 120.500 0.036 0.000 2.490 6 R HA 0.126 4.466 4.340 -0.000 0.000 0.280 6 R C -2.463 173.868 176.300 0.052 0.000 1.077 6 R CA -1.795 54.330 56.100 0.042 0.000 1.065 6 R CB 0.230 30.557 30.300 0.045 0.000 1.003 6 R HN -0.039 nan 8.270 nan 0.000 0.470 7 P HA -0.060 nan 4.420 nan 0.000 0.264 7 P C -0.625 176.732 177.300 0.094 0.000 1.193 7 P CA 0.133 63.273 63.100 0.065 0.000 0.763 7 P CB 0.858 32.589 31.700 0.052 0.000 0.810 8 S N 2.562 118.335 115.700 0.121 0.000 2.545 8 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 8 S C -0.423 174.307 174.600 0.216 0.000 1.299 8 S CA -0.485 57.809 58.200 0.156 0.000 1.048 8 S CB 0.030 63.325 63.200 0.158 0.000 0.938 8 S HN 0.165 nan 8.310 nan 0.000 0.496 9 V N 5.590 125.638 119.914 0.223 0.000 2.531 9 V HA 0.503 4.622 4.120 -0.000 0.000 0.301 9 V C -0.605 175.673 176.094 0.306 0.000 1.034 9 V CA -0.699 61.770 62.300 0.281 0.000 0.865 9 V CB 1.920 33.905 31.823 0.270 0.000 0.995 9 V HN 0.781 nan 8.190 nan 0.000 0.424 10 V N 5.114 125.242 119.914 0.356 0.000 2.417 10 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 10 V C -1.215 175.089 176.094 0.350 0.000 1.024 10 V CA -0.719 61.765 62.300 0.305 0.000 0.861 10 V CB 1.726 33.596 31.823 0.079 0.000 0.985 10 V HN 0.763 nan 8.190 nan 0.000 0.436 11 Y N 5.767 126.229 120.300 0.269 0.000 2.326 11 Y HA 0.664 5.214 4.550 -0.000 0.000 0.331 11 Y C -0.659 175.316 175.900 0.124 0.000 0.962 11 Y CA -0.867 57.321 58.100 0.146 0.000 1.167 11 Y CB 1.336 39.869 38.460 0.122 0.000 1.148 11 Y HN 0.501 nan 8.280 nan 0.000 0.463 12 L N 6.078 127.380 121.223 0.132 0.000 2.317 12 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 12 L C -0.925 175.963 176.870 0.029 0.000 1.024 12 L CA -0.962 53.992 54.840 0.189 0.000 0.810 12 L CB 1.388 43.505 42.059 0.096 0.000 1.240 12 L HN 0.625 nan 8.230 nan 0.000 0.427 13 H N 1.895 121.041 119.070 0.126 0.000 2.511 13 H HA 0.420 4.976 4.556 -0.000 0.000 0.328 13 H C -0.245 175.126 175.328 0.072 0.000 1.044 13 H CA -0.435 55.663 56.048 0.085 0.000 1.212 13 H CB 1.108 30.898 29.762 0.047 0.000 1.428 13 H HN 0.507 nan 8.280 nan 0.000 0.483 14 N N 1.170 119.949 118.700 0.133 0.000 2.123 14 N HA 0.345 5.085 4.740 -0.000 0.000 0.202 14 N C -0.136 175.435 175.510 0.101 0.000 1.383 14 N CA -0.562 52.552 53.050 0.108 0.000 0.990 14 N CB 0.116 38.647 38.487 0.073 0.000 1.258 14 N HN 0.482 nan 8.380 nan 0.000 0.335 15 A N 1.362 124.228 122.820 0.076 0.000 2.666 15 A HA 0.391 4.711 4.320 -0.000 0.000 0.312 15 A C -0.636 176.980 177.584 0.054 0.000 1.471 15 A CA 0.033 52.107 52.037 0.062 0.000 1.134 15 A CB -0.763 18.261 19.000 0.041 0.000 1.129 15 A HN 0.556 nan 8.150 nan 0.000 0.539 16 E N 0.073 120.314 120.200 0.069 0.000 2.449 16 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 16 E C 0.143 176.787 176.600 0.073 0.000 0.992 16 E CA -0.261 56.185 56.400 0.075 0.000 0.807 16 E CB 0.392 30.152 29.700 0.100 0.000 1.350 16 E HN 0.528 nan 8.360 nan 0.000 0.462 17 C N -1.366 117.979 119.300 0.075 0.000 2.906 17 C HA 0.415 4.875 4.460 -0.000 0.000 0.274 17 C C 0.710 175.747 174.990 0.079 0.000 1.257 17 C CA 0.502 59.559 59.018 0.064 0.000 1.695 17 C CB -1.214 26.559 27.740 0.055 0.000 1.958 17 C HN 0.819 nan 8.230 nan 0.000 0.619 18 T N 0.013 114.634 114.554 0.112 0.000 5.975 18 T HA -0.172 4.178 4.350 -0.000 0.000 0.273 18 T C 1.179 175.940 174.700 0.101 0.000 2.189 18 T CA 1.336 63.519 62.100 0.138 0.000 3.660 18 T CB -2.013 66.922 68.868 0.111 0.000 1.044 18 T HN 0.895 nan 8.240 nan 0.000 1.166 19 G N -0.375 108.475 108.800 0.083 0.000 2.443 19 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 19 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 19 G C 1.714 176.653 174.900 0.065 0.000 1.131 19 G CA 1.287 46.427 45.100 0.067 0.000 0.775 19 G HN 0.697 nan 8.290 nan 0.000 0.547 20 C N 0.307 119.649 119.300 0.070 0.000 2.453 20 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 20 C C 3.332 178.350 174.990 0.046 0.000 1.262 20 C CA 1.172 60.217 59.018 0.044 0.000 1.718 20 C CB -0.812 26.940 27.740 0.020 0.000 2.031 20 C HN 0.414 nan 8.230 nan 0.000 0.480 21 S N 0.481 116.244 115.700 0.105 0.000 2.365 21 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 21 S C 1.841 176.472 174.600 0.052 0.000 1.039 21 S CA 1.411 59.678 58.200 0.112 0.000 1.033 21 S CB -0.366 62.975 63.200 0.234 0.000 0.887 21 S HN 0.617 nan 8.310 nan 0.000 0.447 22 E N 1.174 121.408 120.200 0.057 0.000 2.118 22 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 22 E C 2.479 179.102 176.600 0.039 0.000 0.992 22 E CA 1.421 57.843 56.400 0.037 0.000 0.804 22 E CB -0.484 29.238 29.700 0.037 0.000 0.741 22 E HN 0.680 nan 8.360 nan 0.000 0.458 23 S N 0.588 116.315 115.700 0.045 0.000 2.383 23 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 23 S C 2.289 176.924 174.600 0.058 0.000 1.026 23 S CA 1.174 59.410 58.200 0.061 0.000 0.981 23 S CB -0.622 62.623 63.200 0.075 0.000 0.818 23 S HN 0.053 nan 8.310 nan 0.000 0.472 24 V N 1.820 121.753 119.914 0.032 0.000 2.392 24 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 24 V C 2.463 178.595 176.094 0.064 0.000 1.059 24 V CA 1.412 63.748 62.300 0.059 0.000 1.051 24 V CB -0.942 30.894 31.823 0.020 0.000 0.658 24 V HN 0.387 nan 8.190 nan 0.000 0.455 25 L N -0.049 121.194 121.223 0.033 0.000 2.353 25 L HA -0.049 4.291 4.340 -0.000 0.000 0.220 25 L C 2.263 179.169 176.870 0.060 0.000 1.133 25 L CA 1.555 56.415 54.840 0.032 0.000 0.798 25 L CB -1.005 41.060 42.059 0.010 0.000 0.922 25 L HN 0.296 nan 8.230 nan 0.000 0.445 26 R N -1.300 119.238 120.500 0.063 0.000 2.310 26 R HA 0.103 4.443 4.340 -0.000 0.000 0.202 26 R C 0.800 177.128 176.300 0.047 0.000 0.933 26 R CA -0.012 56.129 56.100 0.068 0.000 1.054 26 R CB -1.050 29.296 30.300 0.075 0.000 0.985 26 R HN 0.226 nan 8.270 nan 0.000 0.489 27 T N 0.713 115.290 114.554 0.039 0.000 2.937 27 T HA 0.170 4.520 4.350 -0.000 0.000 0.316 27 T C -0.147 174.465 174.700 -0.147 0.000 1.079 27 T CA 0.094 62.182 62.100 -0.021 0.000 1.131 27 T CB 0.510 69.391 68.868 0.022 0.000 1.000 27 T HN -0.153 nan 8.240 nan 0.000 0.549 28 V N 4.908 124.649 119.914 -0.289 0.000 2.789 28 V HA 0.329 4.449 4.120 -0.000 0.000 0.311 28 V C -0.830 174.963 176.094 -0.502 0.000 1.073 28 V CA -0.893 60.999 62.300 -0.681 0.000 0.921 28 V CB 1.995 33.528 31.823 -0.484 0.000 1.009 28 V HN 1.069 nan 8.190 nan 0.000 0.426 29 D N 2.754 122.789 120.400 -0.608 0.000 2.890 29 D HA -0.117 4.523 4.640 -0.000 0.000 0.226 29 D C -2.021 174.196 176.300 -0.138 0.000 1.207 29 D CA 0.403 54.257 54.000 -0.244 0.000 0.764 29 D CB -0.799 39.902 40.800 -0.165 0.000 0.948 29 D HN 0.472 nan 8.370 nan 0.000 0.404 30 P HA 0.310 nan 4.420 nan 0.000 0.282 30 P C -0.108 177.113 177.300 -0.132 0.000 1.259 30 P CA -0.498 62.562 63.100 -0.065 0.000 0.826 30 P CB 0.722 32.431 31.700 0.015 0.000 1.064 31 Y N -0.717 119.594 120.300 0.018 0.000 2.299 31 Y HA 0.041 4.591 4.550 0.000 0.000 0.335 31 Y C 2.121 178.034 175.900 0.022 0.000 1.287 31 Y CA -0.144 57.967 58.100 0.018 0.000 1.424 31 Y CB 0.364 38.831 38.460 0.012 0.000 1.326 31 Y HN 0.051 nan 8.280 nan 0.000 0.567 32 V N 1.661 121.690 119.914 0.192 0.000 2.469 32 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 32 V C 1.637 177.781 176.094 0.083 0.000 1.064 32 V CA 2.563 64.927 62.300 0.107 0.000 1.066 32 V CB -0.514 31.350 31.823 0.069 0.000 0.667 32 V HN 1.012 nan 8.190 nan 0.000 0.461 33 D N -0.684 119.769 120.400 0.088 0.000 2.097 33 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 33 D C 1.815 178.152 176.300 0.062 0.000 0.989 33 D CA 1.726 55.758 54.000 0.053 0.000 0.827 33 D CB -0.549 40.268 40.800 0.029 0.000 0.966 33 D HN 0.630 nan 8.370 nan 0.000 0.456 34 E N 0.217 120.473 120.200 0.094 0.000 2.077 34 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 34 E C 2.241 178.882 176.600 0.068 0.000 0.989 34 E CA 0.463 56.912 56.400 0.083 0.000 0.800 34 E CB -0.189 29.577 29.700 0.111 0.000 0.746 34 E HN 0.136 nan 8.360 nan 0.000 0.452 35 L N 1.406 122.675 121.223 0.076 0.000 2.013 35 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 35 L C 2.163 179.073 176.870 0.067 0.000 1.073 35 L CA 1.778 56.660 54.840 0.070 0.000 0.753 35 L CB -0.302 41.809 42.059 0.086 0.000 0.890 35 L HN 0.263 nan 8.230 nan 0.000 0.432 36 I N -4.739 115.867 120.570 0.060 0.000 3.860 36 I HA 0.060 4.230 4.170 -0.000 0.000 0.319 36 I C 1.540 177.683 176.117 0.043 0.000 1.279 36 I CA 0.425 61.757 61.300 0.054 0.000 1.220 36 I CB -0.068 37.954 38.000 0.037 0.000 1.027 36 I HN 0.125 nan 8.210 nan 0.000 0.428 37 L N 0.343 121.590 121.223 0.040 0.000 2.470 37 L HA 0.243 4.583 4.340 -0.000 0.000 0.219 37 L C 1.222 178.112 176.870 0.034 0.000 1.071 37 L CA 0.484 55.343 54.840 0.033 0.000 0.850 37 L CB -0.062 42.013 42.059 0.027 0.000 1.040 37 L HN 0.214 nan 8.230 nan 0.000 0.475 38 D N -1.598 118.825 120.400 0.038 0.000 2.457 38 D HA 0.074 4.714 4.640 -0.000 0.000 0.254 38 D C 1.891 178.211 176.300 0.034 0.000 1.097 38 D CA 0.543 54.564 54.000 0.034 0.000 0.870 38 D CB 1.010 41.831 40.800 0.034 0.000 1.253 38 D HN -0.013 nan 8.370 nan 0.000 0.500 39 V N 1.303 121.241 119.914 0.040 0.000 2.599 39 V HA 0.201 4.321 4.120 -0.000 0.000 0.237 39 V C 1.137 177.256 176.094 0.042 0.000 1.081 39 V CA 0.531 62.853 62.300 0.036 0.000 1.107 39 V CB 0.300 32.144 31.823 0.035 0.000 0.808 39 V HN 0.084 nan 8.190 nan 0.000 0.486 40 I N -2.734 117.870 120.570 0.057 0.000 3.170 40 I HA 0.716 4.886 4.170 -0.000 0.000 0.312 40 I C -0.277 175.886 176.117 0.077 0.000 1.085 40 I CA -0.595 60.747 61.300 0.071 0.000 0.999 40 I CB 2.075 40.131 38.000 0.092 0.000 1.233 40 I HN -0.078 nan 8.210 nan 0.000 0.467 41 S N 2.536 118.289 115.700 0.089 0.000 2.498 41 S HA 0.508 4.978 4.470 -0.000 0.000 0.324 41 S C -0.417 174.254 174.600 0.120 0.000 1.071 41 S CA -0.590 57.664 58.200 0.089 0.000 1.113 41 S CB 0.625 63.871 63.200 0.077 0.000 0.976 41 S HN 0.610 nan 8.310 nan 0.000 0.462 42 M N 5.120 124.790 119.600 0.117 0.000 2.557 42 M HA 0.327 4.807 4.480 -0.000 0.000 0.328 42 M C -0.003 176.386 176.300 0.148 0.000 1.423 42 M CA 0.010 55.402 55.300 0.153 0.000 1.418 42 M CB -0.128 32.540 32.600 0.113 0.000 1.381 42 M HN 0.505 nan 8.290 nan 0.000 0.467 43 D N 2.989 123.493 120.400 0.174 0.000 2.348 43 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 43 D C -0.873 175.570 176.300 0.239 0.000 0.998 43 D CA 0.918 55.011 54.000 0.155 0.000 0.873 43 D CB 0.171 41.034 40.800 0.105 0.000 0.925 43 D HN 0.560 nan 8.370 nan 0.000 0.524 44 Y N 0.300 120.674 120.300 0.123 0.000 2.348 44 Y HA 0.328 4.878 4.550 -0.000 0.000 0.321 44 Y C -1.679 174.364 175.900 0.237 0.000 1.163 44 Y CA -0.824 57.356 58.100 0.134 0.000 1.070 44 Y CB 1.149 39.659 38.460 0.083 0.000 1.250 44 Y HN -0.119 nan 8.280 nan 0.000 0.425 45 H N 5.565 124.429 119.070 -0.344 0.000 3.298 45 H HA 0.218 4.774 4.556 -0.000 0.000 0.328 45 H C -0.186 174.919 175.328 -0.372 0.000 1.278 45 H CA -0.211 55.697 56.048 -0.233 0.000 1.609 45 H CB 1.253 30.925 29.762 -0.150 0.000 2.082 45 H HN 0.980 nan 8.280 nan 0.000 0.465 46 E N 1.637 121.595 120.200 -0.402 0.000 2.118 46 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 46 E C 1.164 177.635 176.600 -0.214 0.000 0.992 46 E CA 1.966 58.148 56.400 -0.365 0.000 0.804 46 E CB 0.453 29.923 29.700 -0.383 0.000 0.741 46 E HN 0.566 nan 8.360 nan 0.000 0.458 47 T N 0.532 115.005 114.554 -0.135 0.000 2.929 47 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 47 T C 1.285 175.950 174.700 -0.059 0.000 1.085 47 T CA 0.708 62.763 62.100 -0.075 0.000 1.125 47 T CB 0.118 69.007 68.868 0.035 0.000 0.874 47 T HN -0.005 nan 8.240 nan 0.000 0.494 48 L N -0.899 120.295 121.223 -0.048 0.000 2.685 48 L HA 0.489 4.829 4.340 -0.000 0.000 0.235 48 L C 0.604 177.427 176.870 -0.078 0.000 1.070 48 L CA 0.357 55.135 54.840 -0.104 0.000 0.888 48 L CB -0.392 41.543 42.059 -0.207 0.000 1.203 48 L HN 0.263 nan 8.230 nan 0.000 0.499 49 M N -0.559 118.996 119.600 -0.075 0.000 2.248 49 M HA 0.068 4.548 4.480 -0.000 0.000 0.345 49 M C 1.588 177.860 176.300 -0.046 0.000 1.243 49 M CA 0.269 55.532 55.300 -0.061 0.000 1.090 49 M CB 1.072 33.622 32.600 -0.083 0.000 1.683 49 M HN 0.172 nan 8.290 nan 0.000 0.450 50 A N 3.677 126.481 122.820 -0.028 0.000 1.898 50 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 50 A C 1.214 178.789 177.584 -0.014 0.000 1.181 50 A CA 1.457 53.483 52.037 -0.019 0.000 0.620 50 A CB -0.865 18.128 19.000 -0.010 0.000 0.819 50 A HN 0.913 nan 8.150 nan 0.000 0.442 51 G N -1.965 106.832 108.800 -0.005 0.000 2.621 51 G HA2 0.567 4.527 3.960 -0.000 0.000 0.271 51 G HA3 0.567 4.527 3.960 -0.000 0.000 0.271 51 G C -0.216 174.680 174.900 -0.008 0.000 1.236 51 G CA 0.241 45.343 45.100 0.003 0.000 0.958 51 G HN 1.123 nan 8.290 nan 0.000 0.512 52 A N -2.289 120.528 122.820 -0.005 0.000 2.567 52 A HA 0.931 5.251 4.320 -0.000 0.000 0.289 52 A C 0.743 178.308 177.584 -0.032 0.000 1.177 52 A CA 0.533 52.557 52.037 -0.022 0.000 0.694 52 A CB 0.674 19.652 19.000 -0.036 0.000 1.292 52 A HN 2.613 nan 8.150 nan 0.000 0.425 53 G N -0.044 108.714 108.800 -0.070 0.000 2.611 53 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.301 53 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.301 53 G C 0.819 175.649 174.900 -0.117 0.000 1.233 53 G CA 0.882 45.873 45.100 -0.181 0.000 0.993 53 G HN 1.344 nan 8.290 nan 0.000 0.553 54 H N 0.642 119.730 119.070 0.029 0.000 2.457 54 H HA 0.025 4.580 4.556 -0.000 0.000 0.297 54 H C 2.990 178.339 175.328 0.035 0.000 1.092 54 H CA 2.265 58.329 56.048 0.025 0.000 1.309 54 H CB -0.861 28.907 29.762 0.010 0.000 1.382 54 H HN 0.730 nan 8.280 nan 0.000 0.535 55 A N 1.139 124.038 122.820 0.131 0.000 1.898 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 55 A C 2.760 180.408 177.584 0.106 0.000 1.181 55 A CA 1.947 54.044 52.037 0.100 0.000 0.620 55 A CB -0.809 18.233 19.000 0.070 0.000 0.819 55 A HN 0.340 nan 8.150 nan 0.000 0.442 56 V N -2.788 117.197 119.914 0.119 0.000 2.591 56 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 56 V C 1.890 178.141 176.094 0.262 0.000 1.053 56 V CA 1.809 64.226 62.300 0.194 0.000 1.068 56 V CB -0.737 31.185 31.823 0.165 0.000 0.689 56 V HN 0.363 nan 8.190 nan 0.000 0.462 57 E N 1.164 121.474 120.200 0.183 0.000 2.110 57 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 57 E C 2.184 178.830 176.600 0.077 0.000 0.988 57 E CA 1.819 58.286 56.400 0.112 0.000 0.804 57 E CB -0.288 29.471 29.700 0.098 0.000 0.745 57 E HN 0.811 nan 8.360 nan 0.000 0.458 58 E N 0.732 120.985 120.200 0.089 0.000 2.077 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 58 E C 2.039 178.694 176.600 0.091 0.000 0.989 58 E CA 1.059 57.505 56.400 0.077 0.000 0.800 58 E CB -0.117 29.620 29.700 0.061 0.000 0.746 58 E HN 0.221 nan 8.360 nan 0.000 0.452 59 A N 1.204 124.085 122.820 0.101 0.000 1.902 59 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 59 A C 2.179 179.789 177.584 0.044 0.000 1.181 59 A CA 1.202 53.298 52.037 0.098 0.000 0.623 59 A CB -0.592 18.500 19.000 0.154 0.000 0.818 59 A HN 0.243 nan 8.150 nan 0.000 0.443 60 L N -0.903 120.308 121.223 -0.020 0.000 2.017 60 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 60 L C 2.324 179.086 176.870 -0.180 0.000 1.073 60 L CA 2.896 57.577 54.840 -0.265 0.000 0.745 60 L CB -0.925 40.738 42.059 -0.660 0.000 0.894 60 L HN 0.601 nan 8.230 nan 0.000 0.432 61 H N -0.535 118.444 119.070 -0.152 0.000 2.353 61 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 61 H C 2.079 177.347 175.328 -0.099 0.000 1.103 61 H CA 2.192 58.173 56.048 -0.112 0.000 1.293 61 H CB 0.191 29.915 29.762 -0.062 0.000 1.372 61 H HN 0.398 nan 8.280 nan 0.000 0.501 62 E N -0.070 120.117 120.200 -0.021 0.000 2.072 62 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 62 E C 2.451 178.976 176.600 -0.126 0.000 0.982 62 E CA 0.897 57.264 56.400 -0.055 0.000 0.803 62 E CB -0.569 29.137 29.700 0.011 0.000 0.755 62 E HN 0.598 nan 8.360 nan 0.000 0.453 63 A N 1.997 124.724 122.820 -0.155 0.000 1.933 63 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 63 A C 2.206 179.544 177.584 -0.410 0.000 1.175 63 A CA 1.275 53.183 52.037 -0.215 0.000 0.628 63 A CB -0.817 18.065 19.000 -0.196 0.000 0.814 63 A HN 0.392 nan 8.150 nan 0.000 0.444 64 I N -3.602 116.655 120.570 -0.521 0.000 3.550 64 I HA 0.036 4.206 4.170 -0.000 0.000 0.295 64 I C 1.152 177.157 176.117 -0.187 0.000 1.291 64 I CA 0.826 61.752 61.300 -0.623 0.000 1.298 64 I CB -0.185 37.511 38.000 -0.508 0.000 1.026 64 I HN 0.113 nan 8.210 nan 0.000 0.491 65 K N 1.733 122.037 120.400 -0.160 0.000 2.365 65 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 65 K C 1.332 177.949 176.600 0.027 0.000 1.042 65 K CA 0.551 56.799 56.287 -0.064 0.000 0.987 65 K CB 0.214 32.662 32.500 -0.086 0.000 0.779 65 K HN 0.555 nan 8.250 nan 0.000 0.484 66 G N 0.779 109.615 108.800 0.059 0.000 2.606 66 G HA2 0.091 4.051 3.960 -0.000 0.000 0.262 66 G HA3 0.091 4.051 3.960 -0.000 0.000 0.262 66 G C -0.966 174.069 174.900 0.224 0.000 1.394 66 G CA -0.512 44.655 45.100 0.111 0.000 1.044 66 G HN -0.061 nan 8.290 nan 0.000 0.553 67 D N 0.402 120.906 120.400 0.173 0.000 2.313 67 D HA 0.511 5.151 4.640 -0.000 0.000 0.239 67 D C -0.491 175.947 176.300 0.229 0.000 1.142 67 D CA 0.233 54.317 54.000 0.141 0.000 0.847 67 D CB 0.854 41.693 40.800 0.065 0.000 1.082 67 D HN 0.290 nan 8.370 nan 0.000 0.480 68 F N -0.187 119.768 119.950 0.009 0.000 2.645 68 F HA 0.640 5.167 4.527 0.000 0.000 0.310 68 F C -1.544 174.269 175.800 0.021 0.000 1.102 68 F CA -1.222 56.791 58.000 0.021 0.000 0.952 68 F CB 0.833 39.849 39.000 0.026 0.000 1.326 68 F HN -0.024 nan 8.300 nan 0.000 0.456 69 V N 2.228 122.181 119.914 0.066 0.000 2.427 69 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 69 V C -0.395 175.787 176.094 0.148 0.000 1.034 69 V CA -0.723 61.560 62.300 -0.028 0.000 0.893 69 V CB 1.311 33.153 31.823 0.031 0.000 0.982 69 V HN 1.073 nan 8.190 nan 0.000 0.452 70 C N 6.410 125.728 119.300 0.029 0.000 2.295 70 C HA 0.762 5.222 4.460 -0.000 0.000 0.331 70 C C -0.166 174.860 174.990 0.060 0.000 1.280 70 C CA -0.238 58.876 59.018 0.159 0.000 1.746 70 C CB 0.185 27.997 27.740 0.121 0.000 2.328 70 C HN 0.701 nan 8.230 nan 0.000 0.521 71 V N 8.113 128.036 119.914 0.014 0.000 2.448 71 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 71 V C -0.096 175.776 176.094 -0.371 0.000 1.025 71 V CA -0.271 61.926 62.300 -0.172 0.000 0.859 71 V CB 1.469 33.139 31.823 -0.254 0.000 0.988 71 V HN 0.760 nan 8.190 nan 0.000 0.431 72 I N 4.068 124.464 120.570 -0.289 0.000 2.389 72 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 72 I C -0.066 175.881 176.117 -0.283 0.000 0.999 72 I CA -0.345 60.804 61.300 -0.252 0.000 1.129 72 I CB 1.882 39.813 38.000 -0.115 0.000 1.288 72 I HN 0.671 nan 8.210 nan 0.000 0.444 73 E N 5.445 125.464 120.200 -0.302 0.000 2.166 73 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 73 E C -0.173 176.383 176.600 -0.074 0.000 0.941 73 E CA -0.347 55.937 56.400 -0.193 0.000 0.784 73 E CB 1.685 31.264 29.700 -0.202 0.000 1.115 73 E HN 0.836 nan 8.360 nan 0.000 0.399 74 G N 1.981 110.766 108.800 -0.025 0.000 2.690 74 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 74 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 74 G C 0.111 175.022 174.900 0.018 0.000 1.277 74 G CA -0.654 44.458 45.100 0.020 0.000 0.799 74 G HN 0.789 nan 8.290 nan 0.000 0.613 75 G N -1.091 107.729 108.800 0.032 0.000 2.599 75 G HA2 0.610 4.570 3.960 -0.000 0.000 0.264 75 G HA3 0.610 4.570 3.960 -0.000 0.000 0.264 75 G C 0.174 175.101 174.900 0.046 0.000 1.200 75 G CA -0.646 44.475 45.100 0.034 0.000 0.896 75 G HN 1.019 nan 8.290 nan 0.000 0.536 76 I N 1.657 122.262 120.570 0.058 0.000 2.354 76 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 76 I C -2.232 173.933 176.117 0.079 0.000 1.007 76 I CA -1.982 59.373 61.300 0.092 0.000 1.167 76 I CB 2.380 40.461 38.000 0.135 0.000 1.320 76 I HN 0.179 nan 8.210 nan 0.000 0.458 77 P HA 0.213 nan 4.420 nan 0.000 0.271 77 P C 0.018 177.360 177.300 0.070 0.000 1.226 77 P CA 0.074 63.212 63.100 0.063 0.000 0.765 77 P CB 0.699 32.478 31.700 0.132 0.000 0.835 78 M N 1.256 120.865 119.600 0.015 0.000 2.260 78 M HA 0.185 4.665 4.480 -0.000 0.000 0.326 78 M C 1.055 177.343 176.300 -0.019 0.000 0.930 78 M CA 0.023 55.301 55.300 -0.036 0.000 1.051 78 M CB 0.733 33.278 32.600 -0.092 0.000 1.748 78 M HN 0.378 nan 8.290 nan 0.000 0.606 79 G N 0.867 109.681 108.800 0.023 0.000 2.353 79 G HA2 0.033 3.993 3.960 -0.000 0.000 0.239 79 G HA3 0.033 3.993 3.960 -0.000 0.000 0.239 79 G C 0.211 175.190 174.900 0.132 0.000 1.295 79 G CA 0.212 45.354 45.100 0.069 0.000 0.884 79 G HN 0.530 nan 8.290 nan 0.000 0.537 80 D N 0.142 120.595 120.400 0.087 0.000 2.792 80 D HA -0.161 4.479 4.640 -0.000 0.000 0.231 80 D C 1.576 177.866 176.300 -0.017 0.000 1.160 80 D CA 2.744 56.786 54.000 0.070 0.000 0.697 80 D CB -1.160 39.741 40.800 0.168 0.000 1.070 80 D HN 1.715 nan 8.370 nan 0.000 0.426 81 G N -2.070 106.706 108.800 -0.039 0.000 2.213 81 G HA2 0.029 3.989 3.960 -0.000 0.000 0.226 81 G HA3 0.029 3.989 3.960 -0.000 0.000 0.226 81 G C 1.394 176.256 174.900 -0.063 0.000 0.992 81 G CA 0.713 45.798 45.100 -0.025 0.000 0.632 81 G HN 1.570 nan 8.290 nan 0.000 0.511 82 G N -0.756 107.946 108.800 -0.164 0.000 2.132 82 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.234 82 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.234 82 G C 0.821 175.669 174.900 -0.087 0.000 0.989 82 G CA 1.283 46.345 45.100 -0.063 0.000 0.676 82 G HN 2.095 nan 8.290 nan 0.000 0.522 83 Y N -2.746 117.491 120.300 -0.104 0.000 2.616 83 Y HA 0.295 4.845 4.550 -0.000 0.000 0.296 83 Y C 2.223 178.038 175.900 -0.141 0.000 1.154 83 Y CA 0.359 58.362 58.100 -0.161 0.000 1.325 83 Y CB -0.411 37.888 38.460 -0.268 0.000 1.007 83 Y HN 0.295 nan 8.280 nan 0.000 0.542 84 W N 2.119 123.365 121.300 -0.089 0.000 2.364 84 W HA 0.086 4.745 4.660 -0.000 0.000 0.281 84 W C 1.215 177.768 176.519 0.058 0.000 1.219 84 W CA 0.974 58.330 57.345 0.019 0.000 1.220 84 W CB -0.291 29.110 29.460 -0.099 0.000 1.127 84 W HN 0.175 nan 8.180 nan 0.000 0.556 85 G N 0.464 109.412 108.800 0.246 0.000 2.644 85 G HA2 0.604 4.564 3.960 -0.000 0.000 0.300 85 G HA3 0.604 4.564 3.960 -0.000 0.000 0.300 85 G C -1.131 173.852 174.900 0.138 0.000 1.395 85 G CA -0.734 44.471 45.100 0.174 0.000 0.964 85 G HN -0.170 nan 8.290 nan 0.000 0.511 86 K N 1.143 121.612 120.400 0.116 0.000 2.375 86 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 86 K C -1.171 175.479 176.600 0.083 0.000 0.942 86 K CA -0.816 55.529 56.287 0.096 0.000 0.806 86 K CB 3.257 35.806 32.500 0.082 0.000 1.227 86 K HN 0.278 nan 8.250 nan 0.000 0.430 87 V N 1.120 121.082 119.914 0.080 0.000 2.531 87 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 87 V C 0.642 176.774 176.094 0.064 0.000 1.034 87 V CA -0.558 61.787 62.300 0.076 0.000 0.865 87 V CB 1.386 33.269 31.823 0.100 0.000 0.995 87 V HN 1.049 nan 8.190 nan 0.000 0.424 88 G N 3.365 112.193 108.800 0.048 0.000 2.379 88 G HA2 0.035 3.995 3.960 -0.000 0.000 0.297 88 G HA3 0.035 3.995 3.960 -0.000 0.000 0.297 88 G C 1.269 176.196 174.900 0.044 0.000 1.004 88 G CA 1.136 46.260 45.100 0.040 0.000 0.921 88 G HN 2.373 nan 8.290 nan 0.000 0.511 89 G N -1.701 107.125 108.800 0.043 0.000 2.225 89 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 89 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 89 G C 0.528 175.458 174.900 0.049 0.000 0.988 89 G CA 0.817 45.941 45.100 0.041 0.000 0.625 89 G HN 1.031 nan 8.290 nan 0.000 0.527 90 R N 0.848 121.382 120.500 0.056 0.000 2.349 90 R HA 0.393 4.733 4.340 -0.000 0.000 0.299 90 R C -0.243 176.105 176.300 0.080 0.000 1.027 90 R CA -0.830 55.308 56.100 0.063 0.000 0.958 90 R CB 0.421 30.754 30.300 0.055 0.000 1.047 90 R HN 0.182 nan 8.270 nan 0.000 0.468 91 N N 2.708 121.465 118.700 0.095 0.000 2.458 91 N HA -0.040 4.700 4.740 -0.000 0.000 0.258 91 N C 1.075 176.660 175.510 0.125 0.000 1.219 91 N CA 0.334 53.456 53.050 0.121 0.000 0.902 91 N CB 0.574 39.146 38.487 0.143 0.000 1.076 91 N HN 0.537 nan 8.380 nan 0.000 0.455 92 M N 0.986 120.664 119.600 0.131 0.000 2.202 92 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 92 M C 1.564 177.933 176.300 0.115 0.000 1.063 92 M CA 1.530 56.900 55.300 0.116 0.000 1.097 92 M CB -0.340 32.331 32.600 0.120 0.000 1.382 92 M HN 0.618 nan 8.290 nan 0.000 0.413 93 Y N 1.616 121.946 120.300 0.049 0.000 2.128 93 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 93 Y C 1.973 177.896 175.900 0.038 0.000 1.154 93 Y CA 1.935 60.059 58.100 0.040 0.000 1.149 93 Y CB -0.371 38.112 38.460 0.037 0.000 0.976 93 Y HN 0.255 nan 8.280 nan 0.000 0.505 94 D N 0.212 120.626 120.400 0.023 0.000 2.144 94 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 94 D C 2.361 178.603 176.300 -0.097 0.000 0.984 94 D CA 1.787 55.752 54.000 -0.057 0.000 0.834 94 D CB -0.279 40.560 40.800 0.065 0.000 0.955 94 D HN 0.471 nan 8.370 nan 0.000 0.465 95 I N 0.763 121.307 120.570 -0.043 0.000 2.142 95 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 95 I C 2.562 178.634 176.117 -0.074 0.000 1.078 95 I CA 0.821 62.098 61.300 -0.038 0.000 1.343 95 I CB -0.413 37.590 38.000 0.006 0.000 1.046 95 I HN 0.066 nan 8.210 nan 0.000 0.405 96 C N 0.940 120.181 119.300 -0.098 0.000 2.425 96 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 96 C C 3.199 178.086 174.990 -0.172 0.000 1.280 96 C CA 0.810 59.763 59.018 -0.108 0.000 1.744 96 C CB -1.277 26.409 27.740 -0.090 0.000 1.989 96 C HN 0.605 nan 8.230 nan 0.000 0.491 97 A N 0.247 122.866 122.820 -0.335 0.000 1.972 97 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 97 A C 2.144 179.636 177.584 -0.152 0.000 1.169 97 A CA 1.927 53.763 52.037 -0.335 0.000 0.635 97 A CB -0.564 18.100 19.000 -0.561 0.000 0.810 97 A HN 0.766 nan 8.150 nan 0.000 0.446 98 E N -0.427 119.706 120.200 -0.112 0.000 2.051 98 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 98 E C 1.754 178.347 176.600 -0.012 0.000 0.979 98 E CA 1.274 57.645 56.400 -0.049 0.000 0.803 98 E CB -0.032 29.647 29.700 -0.035 0.000 0.761 98 E HN 0.290 nan 8.360 nan 0.000 0.451 99 V N 1.314 121.226 119.914 -0.004 0.000 2.331 99 V HA -0.095 4.025 4.120 -0.000 0.000 0.242 99 V C 2.522 178.711 176.094 0.158 0.000 1.034 99 V CA 1.541 63.891 62.300 0.084 0.000 1.027 99 V CB -0.624 31.228 31.823 0.048 0.000 0.667 99 V HN 0.443 nan 8.190 nan 0.000 0.457 100 A N 0.927 123.782 122.820 0.059 0.000 1.892 100 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 100 A C 0.443 178.013 177.584 -0.024 0.000 1.188 100 A CA 2.342 54.390 52.037 0.018 0.000 0.631 100 A CB -2.050 16.939 19.000 -0.018 0.000 0.822 100 A HN 0.545 nan 8.150 nan 0.000 0.447 101 P HA -0.078 nan 4.420 nan 0.000 0.228 101 P C 0.953 178.231 177.300 -0.037 0.000 1.151 101 P CA 1.216 64.297 63.100 -0.031 0.000 0.770 101 P CB 0.005 31.694 31.700 -0.019 0.000 0.786 102 K N -0.936 119.463 120.400 -0.002 0.000 2.314 102 K HA 0.197 4.517 4.320 -0.000 0.000 0.198 102 K C 1.044 177.507 176.600 -0.229 0.000 1.045 102 K CA -0.070 56.228 56.287 0.018 0.000 0.988 102 K CB -0.048 32.587 32.500 0.225 0.000 0.783 102 K HN 0.062 nan 8.250 nan 0.000 0.484 103 A N 1.445 123.953 122.820 -0.520 0.000 2.406 103 A HA 0.042 4.362 4.320 -0.000 0.000 0.243 103 A C 0.758 178.053 177.584 -0.482 0.000 1.082 103 A CA -0.026 51.407 52.037 -1.007 0.000 0.786 103 A CB 0.390 18.877 19.000 -0.856 0.000 1.029 103 A HN -0.002 nan 8.150 nan 0.000 0.495 104 K N -0.055 120.087 120.400 -0.431 0.000 2.296 104 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 104 K C 0.492 176.993 176.600 -0.165 0.000 1.048 104 K CA 1.339 57.497 56.287 -0.216 0.000 0.966 104 K CB -0.360 32.049 32.500 -0.152 0.000 0.754 104 K HN 0.884 nan 8.250 nan 0.000 0.466 105 A N 0.017 122.721 122.820 -0.193 0.000 2.594 105 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 105 A C -1.352 176.161 177.584 -0.118 0.000 1.061 105 A CA -0.704 51.262 52.037 -0.118 0.000 0.689 105 A CB 1.540 20.498 19.000 -0.070 0.000 1.280 105 A HN -0.141 nan 8.150 nan 0.000 0.406 106 V N 2.238 122.108 119.914 -0.074 0.000 2.495 106 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 106 V C -0.475 175.607 176.094 -0.019 0.000 1.031 106 V CA -0.278 61.992 62.300 -0.050 0.000 0.871 106 V CB 1.553 33.346 31.823 -0.051 0.000 0.988 106 V HN 0.699 nan 8.190 nan 0.000 0.432 107 I N 3.633 124.206 120.570 0.004 0.000 2.389 107 I HA 0.643 4.813 4.170 -0.000 0.000 0.288 107 I C 0.374 176.491 176.117 -0.001 0.000 0.999 107 I CA -0.629 60.693 61.300 0.037 0.000 1.129 107 I CB 1.862 39.940 38.000 0.131 0.000 1.288 107 I HN 0.682 nan 8.210 nan 0.000 0.444 108 A N 7.908 130.714 122.820 -0.025 0.000 2.279 108 A HA 0.541 4.861 4.320 -0.000 0.000 0.306 108 A C -0.483 177.065 177.584 -0.060 0.000 1.300 108 A CA -0.294 51.700 52.037 -0.072 0.000 0.925 108 A CB 0.314 19.252 19.000 -0.104 0.000 1.152 108 A HN 0.764 nan 8.150 nan 0.000 0.544 109 I N 3.145 123.659 120.570 -0.092 0.000 2.336 109 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 109 I C 0.523 176.598 176.117 -0.070 0.000 0.991 109 I CA 0.604 61.858 61.300 -0.077 0.000 1.227 109 I CB 0.860 38.731 38.000 -0.215 0.000 1.366 109 I HN 1.164 nan 8.210 nan 0.000 0.466 110 G N 4.017 112.803 108.800 -0.024 0.000 2.705 110 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.686 110 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.686 110 G C 0.247 175.139 174.900 -0.014 0.000 1.285 110 G CA -0.212 44.896 45.100 0.014 0.000 0.800 110 G HN 0.687 nan 8.290 nan 0.000 0.611 111 T N 0.506 115.103 114.554 0.071 0.000 2.822 111 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 111 T C 2.601 177.375 174.700 0.124 0.000 1.064 111 T CA 2.318 64.489 62.100 0.118 0.000 1.131 111 T CB -0.339 68.756 68.868 0.377 0.000 0.858 111 T HN 0.748 nan 8.240 nan 0.000 0.483 112 C N 1.485 120.869 119.300 0.140 0.000 2.436 112 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 112 C C 3.221 178.227 174.990 0.027 0.000 1.241 112 C CA 0.424 59.507 59.018 0.109 0.000 1.721 112 C CB -1.411 26.386 27.740 0.096 0.000 2.043 112 C HN 0.662 nan 8.230 nan 0.000 0.472 113 A N 0.990 123.795 122.820 -0.026 0.000 1.930 113 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 113 A C 2.266 179.775 177.584 -0.126 0.000 1.175 113 A CA 2.501 54.499 52.037 -0.065 0.000 0.627 113 A CB -1.062 17.886 19.000 -0.087 0.000 0.815 113 A HN 0.708 nan 8.150 nan 0.000 0.443 114 T N -3.618 110.774 114.554 -0.269 0.000 2.732 114 T HA -0.094 4.256 4.350 -0.000 0.000 0.261 114 T C 1.487 175.907 174.700 -0.466 0.000 1.040 114 T CA 1.595 63.356 62.100 -0.564 0.000 1.145 114 T CB -0.422 67.747 68.868 -1.166 0.000 0.866 114 T HN 0.459 nan 8.240 nan 0.000 0.427 115 Y N 0.391 120.734 120.300 0.073 0.000 2.432 115 Y HA 0.618 5.168 4.550 -0.000 0.000 0.252 115 Y C 2.032 177.983 175.900 0.084 0.000 1.097 115 Y CA -0.718 57.430 58.100 0.080 0.000 1.250 115 Y CB 0.608 39.132 38.460 0.105 0.000 1.245 115 Y HN 0.505 nan 8.280 nan 0.000 0.522 116 G N -0.943 107.966 108.800 0.181 0.000 2.905 116 G HA2 0.170 4.130 3.960 -0.000 0.000 0.196 116 G HA3 0.170 4.130 3.960 -0.000 0.000 0.196 116 G C 0.869 175.849 174.900 0.133 0.000 1.044 116 G CA 0.007 45.184 45.100 0.128 0.000 0.778 116 G HN 0.960 nan 8.290 nan 0.000 0.474 117 G N -1.059 107.885 108.800 0.240 0.000 2.598 117 G HA2 0.027 3.987 3.960 -0.000 0.000 0.244 117 G HA3 0.027 3.987 3.960 -0.000 0.000 0.244 117 G C 1.265 176.230 174.900 0.109 0.000 1.302 117 G CA 1.630 46.919 45.100 0.315 0.000 0.903 117 G HN 1.688 nan 8.290 nan 0.000 0.575 118 V N 1.459 121.302 119.914 -0.117 0.000 2.332 118 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 118 V C 2.936 178.723 176.094 -0.511 0.000 1.055 118 V CA 3.341 65.125 62.300 -0.860 0.000 1.038 118 V CB -0.508 30.806 31.823 -0.850 0.000 0.651 118 V HN 0.943 nan 8.190 nan 0.000 0.450 119 Q N 0.249 119.891 119.800 -0.264 0.000 2.436 119 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 119 Q C 1.768 177.661 176.000 -0.178 0.000 0.965 119 Q CA 1.528 57.204 55.803 -0.212 0.000 0.910 119 Q CB -0.477 28.168 28.738 -0.154 0.000 0.980 119 Q HN 0.659 nan 8.270 nan 0.000 0.491 120 A N 0.708 123.452 122.820 -0.127 0.000 2.275 120 A HA 0.523 4.843 4.320 -0.000 0.000 0.212 120 A C 1.140 178.682 177.584 -0.068 0.000 1.201 120 A CA 0.285 52.278 52.037 -0.075 0.000 0.843 120 A CB -0.133 18.867 19.000 -0.001 0.000 0.873 120 A HN 0.434 nan 8.150 nan 0.000 0.492 121 A N 0.663 123.414 122.820 -0.115 0.000 2.425 121 A HA 0.401 4.721 4.320 -0.000 0.000 0.242 121 A C 0.337 177.865 177.584 -0.094 0.000 1.077 121 A CA -0.326 51.658 52.037 -0.087 0.000 0.781 121 A CB 0.080 18.985 19.000 -0.159 0.000 1.020 121 A HN 0.457 nan 8.150 nan 0.000 0.494 122 K N 1.604 121.966 120.400 -0.062 0.000 2.485 122 K HA 0.142 4.462 4.320 -0.000 0.000 0.277 122 K C -1.731 174.821 176.600 -0.080 0.000 0.990 122 K CA -0.573 55.675 56.287 -0.065 0.000 0.994 122 K CB 0.303 32.775 32.500 -0.048 0.000 0.906 122 K HN 0.519 nan 8.250 nan 0.000 0.488 123 P HA 0.038 nan 4.420 nan 0.000 0.259 123 P C -0.801 176.434 177.300 -0.108 0.000 1.530 123 P CA -0.173 62.878 63.100 -0.081 0.000 1.022 123 P CB 0.046 31.705 31.700 -0.068 0.000 1.514 124 N N 1.739 120.359 118.700 -0.134 0.000 2.667 124 N HA -0.125 4.615 4.740 -0.000 0.000 0.263 124 N C -1.316 174.051 175.510 -0.239 0.000 1.038 124 N CA 0.444 53.391 53.050 -0.172 0.000 0.749 124 N CB -0.656 37.755 38.487 -0.127 0.000 0.892 124 N HN 0.195 nan 8.380 nan 0.000 0.546 125 P HA -0.116 nan 4.420 nan 0.000 0.220 125 P C 1.151 177.973 177.300 -0.796 0.000 1.148 125 P CA 1.729 64.575 63.100 -0.423 0.000 0.803 125 P CB -0.163 31.298 31.700 -0.398 0.000 0.782 126 T N -5.296 108.727 114.554 -0.885 0.000 3.107 126 T HA 0.322 4.672 4.350 -0.000 0.000 0.249 126 T C 1.360 175.709 174.700 -0.585 0.000 1.096 126 T CA 0.404 61.719 62.100 -1.309 0.000 1.012 126 T CB -1.045 67.270 68.868 -0.922 0.000 0.977 126 T HN 0.235 nan 8.240 nan 0.000 0.527 127 G N 1.481 110.078 108.800 -0.339 0.000 2.295 127 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 127 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 127 G C 0.011 174.845 174.900 -0.110 0.000 1.055 127 G CA 0.222 45.225 45.100 -0.161 0.000 0.922 127 G HN 0.644 nan 8.290 nan 0.000 0.503 128 T N -0.090 114.392 114.554 -0.120 0.000 2.869 128 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 128 T C 0.769 175.458 174.700 -0.017 0.000 0.987 128 T CA 0.352 62.417 62.100 -0.058 0.000 1.109 128 T CB 1.861 70.687 68.868 -0.069 0.000 0.932 128 T HN 1.459 nan 8.240 nan 0.000 0.518 129 V N 0.913 120.836 119.914 0.015 0.000 3.158 129 V HA 1.031 5.151 4.120 -0.000 0.000 0.311 129 V C 0.381 176.509 176.094 0.056 0.000 1.181 129 V CA -1.007 61.316 62.300 0.039 0.000 1.054 129 V CB 1.451 33.296 31.823 0.037 0.000 1.085 129 V HN 0.871 nan 8.190 nan 0.000 0.446 130 G N -0.386 108.456 108.800 0.071 0.000 2.580 130 G HA2 0.450 4.410 3.960 -0.000 0.000 0.278 130 G HA3 0.450 4.410 3.960 -0.000 0.000 0.278 130 G C 0.714 175.642 174.900 0.047 0.000 1.212 130 G CA 0.058 45.190 45.100 0.053 0.000 0.939 130 G HN 0.999 nan 8.290 nan 0.000 0.513 131 V N 0.731 120.654 119.914 0.016 0.000 2.255 131 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 131 V C 2.701 178.814 176.094 0.033 0.000 1.051 131 V CA 2.016 64.326 62.300 0.017 0.000 1.018 131 V CB -0.493 31.320 31.823 -0.018 0.000 0.641 131 V HN 0.624 nan 8.190 nan 0.000 0.445 132 N N -0.295 118.422 118.700 0.028 0.000 2.244 132 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 132 N C 1.883 177.425 175.510 0.053 0.000 1.016 132 N CA 1.319 54.391 53.050 0.037 0.000 0.866 132 N CB -0.223 38.285 38.487 0.036 0.000 0.980 132 N HN 0.667 nan 8.380 nan 0.000 0.430 133 E N 0.449 120.687 120.200 0.064 0.000 2.106 133 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 133 E C 1.680 178.323 176.600 0.071 0.000 0.984 133 E CA 0.872 57.309 56.400 0.063 0.000 0.806 133 E CB 0.078 29.817 29.700 0.065 0.000 0.750 133 E HN 0.313 nan 8.360 nan 0.000 0.458 134 A N 0.373 123.250 122.820 0.094 0.000 1.930 134 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 134 A C 1.850 179.556 177.584 0.204 0.000 1.176 134 A CA 0.759 52.891 52.037 0.158 0.000 0.632 134 A CB -0.042 19.086 19.000 0.214 0.000 0.819 134 A HN 0.288 nan 8.150 nan 0.000 0.445 135 L N -1.395 119.903 121.223 0.125 0.000 2.858 135 L HA 0.240 4.580 4.340 -0.000 0.000 0.251 135 L C 2.231 179.135 176.870 0.056 0.000 1.149 135 L CA 0.314 55.207 54.840 0.089 0.000 0.955 135 L CB 0.043 42.120 42.059 0.030 0.000 1.289 135 L HN 0.376 nan 8.230 nan 0.000 0.542 136 G N 1.926 110.759 108.800 0.055 0.000 2.442 136 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 136 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 136 G C 1.574 176.496 174.900 0.036 0.000 1.141 136 G CA 1.018 46.140 45.100 0.037 0.000 0.763 136 G HN 0.558 nan 8.290 nan 0.000 0.554 137 K N 0.232 120.662 120.400 0.049 0.000 2.362 137 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 137 K C 1.837 178.461 176.600 0.041 0.000 1.046 137 K CA 0.693 57.007 56.287 0.045 0.000 0.952 137 K CB -0.247 32.286 32.500 0.055 0.000 0.753 137 K HN 0.361 nan 8.250 nan 0.000 0.466 138 L N 0.276 121.524 121.223 0.041 0.000 2.592 138 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 138 L C 1.026 177.902 176.870 0.010 0.000 1.127 138 L CA 0.371 55.227 54.840 0.026 0.000 0.884 138 L CB 0.119 42.189 42.059 0.018 0.000 1.065 138 L HN 0.613 nan 8.230 nan 0.000 0.457 139 G N -0.142 108.664 108.800 0.010 0.000 2.176 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 139 G C 0.249 175.144 174.900 -0.008 0.000 0.986 139 G CA -0.134 44.965 45.100 -0.000 0.000 0.643 139 G HN 0.061 nan 8.290 nan 0.000 0.522 140 V N 0.913 120.823 119.914 -0.006 0.000 2.521 140 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 140 V C 0.612 176.701 176.094 -0.009 0.000 1.034 140 V CA 0.624 62.916 62.300 -0.015 0.000 1.045 140 V CB 1.269 33.084 31.823 -0.014 0.000 0.974 140 V HN 0.317 nan 8.190 nan 0.000 0.480 141 K N 4.322 124.712 120.400 -0.017 0.000 2.579 141 K HA 0.619 4.939 4.320 -0.000 0.000 0.225 141 K C -0.261 176.329 176.600 -0.017 0.000 0.992 141 K CA -0.162 56.118 56.287 -0.012 0.000 1.018 141 K CB 1.647 34.140 32.500 -0.011 0.000 1.249 141 K HN 0.795 nan 8.250 nan 0.000 0.489 142 A N 3.085 125.895 122.820 -0.016 0.000 2.340 142 A HA 0.438 4.758 4.320 -0.000 0.000 0.268 142 A C 0.047 177.619 177.584 -0.021 0.000 1.100 142 A CA -0.571 51.452 52.037 -0.023 0.000 0.803 142 A CB 0.119 19.102 19.000 -0.030 0.000 1.043 142 A HN 0.714 nan 8.150 nan 0.000 0.488 143 I N 2.424 122.985 120.570 -0.015 0.000 2.452 143 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 143 I C -0.220 175.881 176.117 -0.026 0.000 1.079 143 I CA -0.199 61.095 61.300 -0.010 0.000 1.387 143 I CB 0.354 38.362 38.000 0.013 0.000 1.404 143 I HN 0.480 nan 8.210 nan 0.000 0.522 144 N N 7.864 126.525 118.700 -0.066 0.000 2.469 144 N HA 0.245 4.985 4.740 -0.000 0.000 0.239 144 N C -0.432 174.977 175.510 -0.168 0.000 1.053 144 N CA -0.290 52.670 53.050 -0.150 0.000 0.937 144 N CB 1.033 39.394 38.487 -0.211 0.000 1.163 144 N HN 0.375 nan 8.380 nan 0.000 0.509 145 I N 2.008 122.541 120.570 -0.062 0.000 2.256 145 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 145 I C 0.903 177.016 176.117 -0.006 0.000 1.127 145 I CA -0.782 60.549 61.300 0.052 0.000 1.247 145 I CB -0.836 37.307 38.000 0.238 0.000 1.460 145 I HN 0.254 nan 8.210 nan 0.000 0.511 146 A N 4.386 127.102 122.820 -0.174 0.000 2.271 146 A HA 0.902 5.222 4.320 -0.000 0.000 0.288 146 A C 0.595 178.293 177.584 0.189 0.000 1.094 146 A CA 0.247 52.250 52.037 -0.058 0.000 0.828 146 A CB 0.919 19.873 19.000 -0.077 0.000 1.091 146 A HN 0.991 nan 8.150 nan 0.000 0.493 147 G N -2.295 106.591 108.800 0.144 0.000 2.375 147 G HA2 0.287 4.247 3.960 -0.000 0.000 0.663 147 G HA3 0.287 4.247 3.960 -0.000 0.000 0.663 147 G C -0.792 174.166 174.900 0.097 0.000 1.391 147 G CA -0.123 45.055 45.100 0.130 0.000 0.949 147 G HN 1.906 nan 8.290 nan 0.000 0.646 148 C N 3.638 122.967 119.300 0.049 0.000 3.495 148 C HA 0.690 5.150 4.460 -0.000 0.000 0.201 148 C C -1.485 173.537 174.990 0.052 0.000 1.408 148 C CA -0.734 58.347 59.018 0.105 0.000 1.367 148 C CB -0.992 26.865 27.740 0.195 0.000 1.845 148 C HN 0.833 nan 8.230 nan 0.000 0.500 149 P HA 0.652 nan 4.420 nan 0.000 0.284 149 P C -2.991 174.390 177.300 0.137 0.000 1.287 149 P CA -1.586 61.566 63.100 0.086 0.000 0.824 149 P CB 0.428 32.173 31.700 0.074 0.000 1.180 150 P HA 0.107 nan 4.420 nan 0.000 0.274 150 P C 0.016 177.461 177.300 0.241 0.000 1.256 150 P CA -0.328 62.902 63.100 0.217 0.000 0.795 150 P CB 0.243 32.065 31.700 0.204 0.000 1.038 151 N N 1.611 120.403 118.700 0.154 0.000 2.468 151 N HA 0.008 4.748 4.740 -0.000 0.000 0.265 151 N C -1.556 173.937 175.510 -0.030 0.000 1.199 151 N CA -1.214 51.817 53.050 -0.032 0.000 0.928 151 N CB 0.212 38.468 38.487 -0.385 0.000 1.059 151 N HN 0.159 nan 8.380 nan 0.000 0.467 152 P HA -0.172 nan 4.420 nan 0.000 0.217 152 P C 1.599 178.891 177.300 -0.013 0.000 1.148 152 P CA 1.177 64.308 63.100 0.051 0.000 0.828 152 P CB 0.149 31.875 31.700 0.044 0.000 0.783 153 M N -0.847 118.657 119.600 -0.161 0.000 2.229 153 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 153 M C 1.330 177.330 176.300 -0.500 0.000 1.063 153 M CA 1.842 56.977 55.300 -0.274 0.000 1.114 153 M CB -0.562 31.844 32.600 -0.324 0.000 1.387 153 M HN -0.029 nan 8.290 nan 0.000 0.420 154 N N -0.712 117.651 118.700 -0.562 0.000 2.331 154 N HA -0.142 4.598 4.740 -0.000 0.000 0.180 154 N C 1.478 176.897 175.510 -0.151 0.000 1.019 154 N CA 0.996 53.592 53.050 -0.757 0.000 0.881 154 N CB -0.075 38.153 38.487 -0.432 0.000 0.972 154 N HN 0.309 nan 8.380 nan 0.000 0.435 155 F N 1.393 121.272 119.950 -0.117 0.000 2.188 155 F HA 0.051 4.578 4.527 -0.000 0.000 0.289 155 F C 2.001 177.817 175.800 0.027 0.000 1.082 155 F CA 0.625 58.631 58.000 0.010 0.000 1.282 155 F CB -0.474 38.553 39.000 0.045 0.000 1.060 155 F HN -0.276 nan 8.300 nan 0.000 0.493 156 V N 0.769 120.630 119.914 -0.088 0.000 2.427 156 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 156 V C 2.760 178.781 176.094 -0.123 0.000 1.051 156 V CA 1.893 64.090 62.300 -0.173 0.000 1.048 156 V CB -1.654 30.166 31.823 -0.006 0.000 0.666 156 V HN 0.567 nan 8.190 nan 0.000 0.456 157 G N -0.571 108.191 108.800 -0.063 0.000 2.442 157 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 157 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 157 G C 1.696 176.719 174.900 0.205 0.000 1.141 157 G CA 1.617 46.785 45.100 0.114 0.000 0.763 157 G HN 0.468 nan 8.290 nan 0.000 0.554 158 T N 0.539 115.184 114.554 0.152 0.000 2.812 158 T HA -0.056 4.294 4.350 -0.000 0.000 0.264 158 T C 2.606 177.308 174.700 0.003 0.000 1.042 158 T CA 1.058 63.237 62.100 0.133 0.000 1.140 158 T CB -0.164 68.783 68.868 0.132 0.000 0.870 158 T HN 0.070 nan 8.240 nan 0.000 0.445 159 V N 1.393 121.197 119.914 -0.182 0.000 2.255 159 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 159 V C 2.657 178.720 176.094 -0.051 0.000 1.051 159 V CA 1.427 63.622 62.300 -0.176 0.000 1.018 159 V CB -0.843 30.786 31.823 -0.324 0.000 0.641 159 V HN 0.298 nan 8.190 nan 0.000 0.445 160 V N -0.098 119.800 119.914 -0.026 0.000 2.252 160 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 160 V C 2.476 178.592 176.094 0.036 0.000 1.056 160 V CA 2.570 64.876 62.300 0.010 0.000 1.022 160 V CB -1.002 30.835 31.823 0.023 0.000 0.641 160 V HN 0.681 nan 8.190 nan 0.000 0.445 161 H N -0.662 118.403 119.070 -0.009 0.000 2.353 161 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 161 H C 2.256 177.570 175.328 -0.024 0.000 1.103 161 H CA 2.102 58.142 56.048 -0.013 0.000 1.293 161 H CB -0.051 29.706 29.762 -0.009 0.000 1.372 161 H HN 0.254 nan 8.280 nan 0.000 0.501 162 L N 0.526 121.816 121.223 0.112 0.000 2.083 162 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 162 L C 2.537 179.394 176.870 -0.021 0.000 1.083 162 L CA 0.992 55.861 54.840 0.048 0.000 0.752 162 L CB -0.975 41.101 42.059 0.029 0.000 0.899 162 L HN 0.237 nan 8.230 nan 0.000 0.433 163 L N -1.235 119.973 121.223 -0.026 0.000 2.156 163 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 163 L C 2.423 179.261 176.870 -0.053 0.000 1.095 163 L CA 2.045 56.867 54.840 -0.030 0.000 0.770 163 L CB -1.155 40.894 42.059 -0.018 0.000 0.914 163 L HN 0.547 nan 8.230 nan 0.000 0.439 164 T N -5.929 108.571 114.554 -0.090 0.000 2.999 164 T HA 0.067 4.417 4.350 -0.000 0.000 0.247 164 T C 1.792 176.395 174.700 -0.162 0.000 1.012 164 T CA 0.100 62.136 62.100 -0.106 0.000 1.048 164 T CB 0.272 69.084 68.868 -0.092 0.000 1.020 164 T HN 0.081 nan 8.240 nan 0.000 0.478 165 K N 0.271 120.500 120.400 -0.286 0.000 2.425 165 K HA 0.529 4.849 4.320 -0.000 0.000 0.201 165 K C 0.976 177.428 176.600 -0.248 0.000 1.128 165 K CA 0.337 56.413 56.287 -0.352 0.000 1.000 165 K CB 1.238 33.337 32.500 -0.668 0.000 0.961 165 K HN 0.557 nan 8.250 nan 0.000 0.555 166 G N 1.527 110.222 108.800 -0.176 0.000 2.428 166 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.202 166 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.202 166 G C -1.063 173.890 174.900 0.088 0.000 1.247 166 G CA -0.626 44.450 45.100 -0.038 0.000 1.020 166 G HN 0.028 nan 8.290 nan 0.000 0.529 167 M N 3.157 122.806 119.600 0.081 0.000 2.227 167 M HA 0.426 4.906 4.480 -0.000 0.000 0.349 167 M C -1.292 175.090 176.300 0.136 0.000 1.443 167 M CA -1.186 54.170 55.300 0.093 0.000 1.110 167 M CB 0.595 33.214 32.600 0.032 0.000 1.773 167 M HN 0.520 nan 8.290 nan 0.000 0.463 168 P HA 0.069 nan 4.420 nan 0.000 0.274 168 P C -1.113 176.138 177.300 -0.082 0.000 1.246 168 P CA -0.397 62.621 63.100 -0.136 0.000 0.795 168 P CB 0.450 31.860 31.700 -0.485 0.000 1.006 169 E N 0.981 121.123 120.200 -0.097 0.000 2.344 169 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 169 E C -0.755 175.804 176.600 -0.068 0.000 1.021 169 E CA -0.316 56.045 56.400 -0.064 0.000 0.887 169 E CB 0.189 29.854 29.700 -0.059 0.000 0.997 169 E HN 0.317 nan 8.360 nan 0.000 0.429 170 L N 3.413 124.610 121.223 -0.044 0.000 2.330 170 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 170 L C 0.259 177.107 176.870 -0.036 0.000 1.013 170 L CA -1.231 53.588 54.840 -0.035 0.000 0.816 170 L CB 1.370 43.413 42.059 -0.027 0.000 1.287 170 L HN 0.686 nan 8.230 nan 0.000 0.435 171 D N 0.290 120.665 120.400 -0.041 0.000 2.440 171 D HA 0.042 4.682 4.640 -0.000 0.000 0.269 171 D C 0.699 176.964 176.300 -0.058 0.000 1.249 171 D CA -0.473 53.489 54.000 -0.064 0.000 1.055 171 D CB 0.703 41.441 40.800 -0.103 0.000 1.104 171 D HN 0.406 nan 8.370 nan 0.000 0.561 172 K N -1.491 118.864 120.400 -0.075 0.000 2.209 172 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 172 K C 1.402 177.978 176.600 -0.039 0.000 1.048 172 K CA 1.193 57.447 56.287 -0.055 0.000 0.940 172 K CB 0.041 32.502 32.500 -0.066 0.000 0.729 172 K HN 0.274 nan 8.250 nan 0.000 0.451 173 Q N -1.141 118.632 119.800 -0.046 0.000 2.246 173 Q HA 0.217 4.557 4.340 -0.000 0.000 0.202 173 Q C 0.467 176.519 176.000 0.086 0.000 0.883 173 Q CA 0.548 56.359 55.803 0.013 0.000 0.952 173 Q CB 1.214 29.924 28.738 -0.047 0.000 1.078 173 Q HN 0.454 nan 8.270 nan 0.000 0.493 174 G N 0.761 109.570 108.800 0.016 0.000 2.143 174 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.249 174 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.249 174 G C -0.140 174.733 174.900 -0.045 0.000 0.981 174 G CA -0.187 44.913 45.100 -0.001 0.000 0.665 174 G HN 0.285 nan 8.290 nan 0.000 0.528 175 R N 0.571 121.020 120.500 -0.085 0.000 2.349 175 R HA 0.456 4.795 4.340 -0.000 0.000 0.299 175 R C -2.641 173.667 176.300 0.012 0.000 1.027 175 R CA -2.025 53.969 56.100 -0.176 0.000 0.958 175 R CB 0.876 30.866 30.300 -0.516 0.000 1.047 175 R HN 0.029 nan 8.270 nan 0.000 0.468 176 P HA -0.095 nan 4.420 nan 0.000 0.258 176 P C 0.782 178.158 177.300 0.127 0.000 1.187 176 P CA 0.288 63.447 63.100 0.098 0.000 0.767 176 P CB 0.546 32.328 31.700 0.137 0.000 0.770 177 V N 4.907 124.817 119.914 -0.006 0.000 2.688 177 V HA -0.256 3.864 4.120 -0.000 0.000 0.256 177 V C 2.006 178.046 176.094 -0.089 0.000 1.084 177 V CA 2.024 64.320 62.300 -0.008 0.000 1.103 177 V CB -1.040 30.757 31.823 -0.043 0.000 0.688 177 V HN 0.610 nan 8.190 nan 0.000 0.480 178 M N -2.838 116.589 119.600 -0.287 0.000 2.549 178 M HA -0.035 4.445 4.480 -0.000 0.000 0.260 178 M C 1.675 177.691 176.300 -0.474 0.000 1.076 178 M CA 2.047 57.067 55.300 -0.467 0.000 1.090 178 M CB -0.458 31.695 32.600 -0.745 0.000 1.418 178 M HN 0.305 nan 8.290 nan 0.000 0.486 179 F N -1.565 118.337 119.950 -0.080 0.000 2.699 179 F HA 0.294 4.821 4.527 0.000 0.000 0.295 179 F C 0.748 176.285 175.800 -0.439 0.000 1.052 179 F CA -0.449 57.370 58.000 -0.300 0.000 1.239 179 F CB 0.588 39.326 39.000 -0.438 0.000 1.018 179 F HN -0.082 nan 8.300 nan 0.000 0.627 180 F N 0.008 120.056 119.950 0.164 0.000 2.668 180 F HA 0.343 4.870 4.527 -0.000 0.000 0.301 180 F C 1.943 177.843 175.800 0.167 0.000 1.106 180 F CA -0.157 57.939 58.000 0.160 0.000 1.289 180 F CB -0.067 39.020 39.000 0.145 0.000 1.006 180 F HN -0.076 nan 8.300 nan 0.000 0.535 181 G N 0.037 108.962 108.800 0.208 0.000 2.471 181 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.219 181 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.219 181 G C 0.433 175.492 174.900 0.265 0.000 1.125 181 G CA 0.318 45.520 45.100 0.169 0.000 0.775 181 G HN 0.363 nan 8.290 nan 0.000 0.548 182 E N -0.088 120.251 120.200 0.232 0.000 2.336 182 E HA 0.435 4.785 4.350 -0.000 0.000 0.267 182 E C -0.581 175.980 176.600 -0.064 0.000 0.906 182 E CA -0.861 55.613 56.400 0.123 0.000 0.781 182 E CB 1.129 30.831 29.700 0.003 0.000 1.261 182 E HN 0.067 nan 8.360 nan 0.000 0.436 183 T N -1.986 112.355 114.554 -0.355 0.000 2.813 183 T HA 0.075 4.425 4.350 -0.000 0.000 0.297 183 T C 1.296 175.865 174.700 -0.218 0.000 1.036 183 T CA -0.695 61.120 62.100 -0.475 0.000 1.044 183 T CB 0.914 69.490 68.868 -0.487 0.000 0.993 183 T HN 0.237 nan 8.240 nan 0.000 0.535 184 V N 1.274 121.090 119.914 -0.163 0.000 2.343 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 184 V C 2.519 178.582 176.094 -0.053 0.000 1.051 184 V CA 2.455 64.688 62.300 -0.113 0.000 1.036 184 V CB -1.367 30.459 31.823 0.005 0.000 0.654 184 V HN 1.098 nan 8.190 nan 0.000 0.451 185 H N 0.621 119.613 119.070 -0.130 0.000 2.352 185 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 185 H C 2.021 177.261 175.328 -0.147 0.000 1.097 185 H CA 2.017 57.984 56.048 -0.134 0.000 1.311 185 H CB -0.266 29.366 29.762 -0.217 0.000 1.377 185 H HN 0.383 nan 8.280 nan 0.000 0.504 186 D N -0.257 120.038 120.400 -0.175 0.000 2.228 186 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 186 D C 0.803 176.987 176.300 -0.192 0.000 0.988 186 D CA 0.999 54.878 54.000 -0.200 0.000 0.864 186 D CB -0.086 40.638 40.800 -0.127 0.000 0.928 186 D HN 0.483 nan 8.370 nan 0.000 0.469 187 N N -0.551 118.040 118.700 -0.181 0.000 2.200 187 N HA 0.014 4.754 4.740 -0.000 0.000 0.224 187 N C -0.403 175.020 175.510 -0.145 0.000 1.179 187 N CA -0.180 52.768 53.050 -0.170 0.000 0.877 187 N CB 0.717 39.085 38.487 -0.198 0.000 1.072 187 N HN 0.062 nan 8.380 nan 0.000 0.519 188 C N 2.517 121.761 119.300 -0.094 0.000 2.585 188 C HA 0.268 4.728 4.460 -0.000 0.000 0.406 188 C C -0.809 174.223 174.990 0.069 0.000 1.312 188 C CA -1.350 57.720 59.018 0.087 0.000 1.924 188 C CB 0.579 28.442 27.740 0.204 0.000 2.578 188 C HN 0.241 nan 8.230 nan 0.000 0.580 189 P HA -0.068 nan 4.420 nan 0.000 0.222 189 P C 0.935 178.282 177.300 0.077 0.000 1.147 189 P CA 1.289 64.447 63.100 0.097 0.000 0.790 189 P CB -0.085 31.709 31.700 0.157 0.000 0.780 190 R N -1.148 119.438 120.500 0.144 0.000 2.320 190 R HA 0.129 4.469 4.340 -0.000 0.000 0.211 190 R C 1.674 178.036 176.300 0.103 0.000 0.931 190 R CA -0.176 56.025 56.100 0.168 0.000 1.071 190 R CB -0.646 29.811 30.300 0.262 0.000 1.025 190 R HN 0.167 nan 8.270 nan 0.000 0.495 191 L N 2.468 123.691 121.223 -0.000 0.000 2.079 191 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 191 L C 2.214 179.071 176.870 -0.021 0.000 1.081 191 L CA 1.844 56.639 54.840 -0.075 0.000 0.752 191 L CB -0.285 41.640 42.059 -0.223 0.000 0.896 191 L HN 0.122 nan 8.230 nan 0.000 0.433 192 K N -2.473 117.861 120.400 -0.110 0.000 2.097 192 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 192 K C 1.955 178.436 176.600 -0.199 0.000 1.049 192 K CA 1.636 57.819 56.287 -0.174 0.000 0.933 192 K CB -0.724 31.617 32.500 -0.265 0.000 0.717 192 K HN 0.385 nan 8.250 nan 0.000 0.442 193 H N 0.085 119.089 119.070 -0.111 0.000 2.357 193 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 193 H C 1.987 177.124 175.328 -0.319 0.000 1.082 193 H CA 1.470 57.351 56.048 -0.280 0.000 1.342 193 H CB -0.511 29.065 29.762 -0.311 0.000 1.389 193 H HN 0.303 nan 8.280 nan 0.000 0.511 194 F N 2.493 122.365 119.950 -0.129 0.000 2.069 194 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 194 F C 2.255 177.984 175.800 -0.117 0.000 1.113 194 F CA 1.485 59.426 58.000 -0.098 0.000 1.214 194 F CB 0.149 39.255 39.000 0.178 0.000 0.978 194 F HN 0.003 nan 8.300 nan 0.000 0.474 195 E N 0.489 120.779 120.200 0.150 0.000 2.150 195 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 195 E C 2.216 178.750 176.600 -0.110 0.000 0.985 195 E CA 1.044 57.472 56.400 0.046 0.000 0.814 195 E CB -0.679 29.071 29.700 0.084 0.000 0.752 195 E HN 0.527 nan 8.360 nan 0.000 0.466 196 A N 0.164 122.884 122.820 -0.166 0.000 2.169 196 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 196 A C 1.660 179.080 177.584 -0.272 0.000 1.153 196 A CA 1.009 52.934 52.037 -0.187 0.000 0.756 196 A CB -0.172 18.726 19.000 -0.170 0.000 0.813 196 A HN 0.266 nan 8.150 nan 0.000 0.471 197 G N -0.478 108.039 108.800 -0.472 0.000 2.149 197 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 197 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 197 G C -0.286 174.132 174.900 -0.802 0.000 1.018 197 G CA 0.257 45.010 45.100 -0.580 0.000 0.728 197 G HN 0.595 nan 8.290 nan 0.000 0.508 198 E N -0.079 119.540 120.200 -0.969 0.000 2.028 198 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 198 E C -0.414 175.745 176.600 -0.735 0.000 0.962 198 E CA -0.452 55.458 56.400 -0.816 0.000 0.784 198 E CB 0.403 29.468 29.700 -1.058 0.000 1.114 198 E HN 0.292 nan 8.360 nan 0.000 0.414 199 F N 1.011 121.000 119.950 0.065 0.000 2.522 199 F HA 0.537 5.064 4.527 -0.000 0.000 0.324 199 F C 0.494 176.402 175.800 0.180 0.000 1.077 199 F CA -1.306 56.774 58.000 0.133 0.000 0.944 199 F CB 1.339 40.392 39.000 0.088 0.000 1.175 199 F HN 0.259 nan 8.300 nan 0.000 0.468 200 A N 0.646 123.644 122.820 0.297 0.000 2.366 200 A HA 0.469 4.789 4.320 -0.000 0.000 0.272 200 A C 0.806 178.403 177.584 0.021 0.000 1.135 200 A CA 0.008 52.100 52.037 0.091 0.000 0.804 200 A CB -0.060 18.935 19.000 -0.007 0.000 1.064 200 A HN 0.928 nan 8.150 nan 0.000 0.499 201 T N -0.997 113.548 114.554 -0.016 0.000 3.060 201 T HA 0.335 4.685 4.350 -0.000 0.000 0.249 201 T C 0.538 175.160 174.700 -0.130 0.000 1.079 201 T CA 0.525 62.590 62.100 -0.059 0.000 1.013 201 T CB -0.507 68.351 68.868 -0.017 0.000 0.975 201 T HN 1.409 nan 8.240 nan 0.000 0.518 202 S N -0.721 114.880 115.700 -0.164 0.000 2.565 202 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 202 S C -0.338 174.144 174.600 -0.196 0.000 1.153 202 S CA -0.898 57.191 58.200 -0.185 0.000 0.835 202 S CB 0.423 63.585 63.200 -0.064 0.000 1.122 202 S HN -0.084 nan 8.310 nan 0.000 0.462 203 F N 1.446 121.385 119.950 -0.019 0.000 2.451 203 F HA 0.241 4.768 4.527 -0.000 0.000 0.299 203 F C 2.265 178.051 175.800 -0.022 0.000 1.101 203 F CA 1.256 59.244 58.000 -0.019 0.000 1.436 203 F CB -0.195 38.789 39.000 -0.026 0.000 1.074 203 F HN 0.864 nan 8.300 nan 0.000 0.553 204 G N -1.172 107.694 108.800 0.112 0.000 3.159 204 G HA2 0.063 4.023 3.960 -0.000 0.000 0.232 204 G HA3 0.063 4.023 3.960 -0.000 0.000 0.232 204 G C 0.481 175.386 174.900 0.008 0.000 1.116 204 G CA 0.285 45.420 45.100 0.057 0.000 0.767 204 G HN 0.287 nan 8.290 nan 0.000 0.547 205 S N 0.516 116.206 115.700 -0.017 0.000 2.593 205 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 205 S C -1.360 173.193 174.600 -0.078 0.000 1.334 205 S CA -0.861 57.309 58.200 -0.050 0.000 1.015 205 S CB 1.902 65.064 63.200 -0.064 0.000 0.912 205 S HN -0.103 nan 8.310 nan 0.000 0.541 206 P HA -0.103 nan 4.420 nan 0.000 0.217 206 P C 0.982 178.133 177.300 -0.248 0.000 1.148 206 P CA 1.292 64.310 63.100 -0.136 0.000 0.828 206 P CB -0.015 31.611 31.700 -0.123 0.000 0.783 207 E N -0.393 119.616 120.200 -0.317 0.000 2.077 207 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 207 E C 2.154 178.524 176.600 -0.383 0.000 0.989 207 E CA 1.479 57.521 56.400 -0.595 0.000 0.800 207 E CB -1.107 28.339 29.700 -0.423 0.000 0.746 207 E HN 0.158 nan 8.360 nan 0.000 0.452 208 A N 1.115 123.833 122.820 -0.170 0.000 1.902 208 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 208 A C 1.919 179.473 177.584 -0.050 0.000 1.181 208 A CA 1.607 53.607 52.037 -0.063 0.000 0.623 208 A CB -0.339 18.659 19.000 -0.005 0.000 0.818 208 A HN 0.081 nan 8.150 nan 0.000 0.443 209 K N -0.196 120.161 120.400 -0.072 0.000 2.147 209 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 209 K C 1.744 178.307 176.600 -0.062 0.000 1.049 209 K CA 1.442 57.700 56.287 -0.048 0.000 0.936 209 K CB -0.121 32.349 32.500 -0.049 0.000 0.722 209 K HN 0.374 nan 8.250 nan 0.000 0.446 210 K N -0.314 119.999 120.400 -0.145 0.000 2.504 210 K HA -0.018 4.301 4.320 -0.000 0.000 0.195 210 K C 0.603 177.201 176.600 -0.004 0.000 1.036 210 K CA 0.612 56.824 56.287 -0.126 0.000 0.984 210 K CB 0.289 32.591 32.500 -0.330 0.000 0.788 210 K HN 0.370 nan 8.250 nan 0.000 0.488 211 G N 1.406 110.211 108.800 0.009 0.000 2.212 211 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.255 211 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.255 211 G C -0.320 174.687 174.900 0.178 0.000 1.062 211 G CA -0.268 44.895 45.100 0.106 0.000 0.815 211 G HN 0.110 nan 8.290 nan 0.000 0.497 212 Y N -0.814 119.381 120.300 -0.174 0.000 2.299 212 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 212 Y C 1.732 177.623 175.900 -0.014 0.000 1.287 212 Y CA -1.414 56.503 58.100 -0.305 0.000 1.424 212 Y CB 0.227 38.515 38.460 -0.287 0.000 1.326 212 Y HN 0.496 nan 8.280 nan 0.000 0.567 213 C N 3.613 123.031 119.300 0.197 0.000 2.634 213 C HA 0.126 4.586 4.460 -0.000 0.000 0.417 213 C C 1.324 176.544 174.990 0.383 0.000 1.334 213 C CA -0.391 58.827 59.018 0.333 0.000 1.829 213 C CB -1.386 26.606 27.740 0.420 0.000 2.665 213 C HN 0.764 nan 8.230 nan 0.000 0.614 214 L N 5.350 126.767 121.223 0.323 0.000 2.653 214 L HA 0.116 4.455 4.340 -0.000 0.000 0.231 214 L C 1.498 178.499 176.870 0.217 0.000 1.153 214 L CA 0.010 54.971 54.840 0.202 0.000 0.933 214 L CB -0.833 41.295 42.059 0.116 0.000 1.175 214 L HN 0.925 nan 8.230 nan 0.000 0.473 215 Y N 1.782 122.244 120.300 0.271 0.000 2.151 215 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 215 Y C 2.186 178.082 175.900 -0.005 0.000 1.166 215 Y CA 1.909 60.119 58.100 0.183 0.000 1.163 215 Y CB 0.159 38.842 38.460 0.373 0.000 0.974 215 Y HN 0.275 nan 8.280 nan 0.000 0.511 216 E N -0.056 120.059 120.200 -0.142 0.000 2.427 216 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 216 E C 1.388 177.864 176.600 -0.207 0.000 1.028 216 E CA 0.539 56.766 56.400 -0.288 0.000 0.864 216 E CB -0.030 29.523 29.700 -0.245 0.000 0.813 216 E HN 0.532 nan 8.360 nan 0.000 0.514 217 L N -0.421 120.709 121.223 -0.155 0.000 2.653 217 L HA 0.235 4.575 4.340 -0.000 0.000 0.231 217 L C 1.240 178.094 176.870 -0.026 0.000 1.153 217 L CA 0.233 54.992 54.840 -0.135 0.000 0.933 217 L CB 0.416 42.269 42.059 -0.343 0.000 1.175 217 L HN 0.266 nan 8.230 nan 0.000 0.473 218 G N -1.143 107.586 108.800 -0.118 0.000 2.255 218 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.196 218 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.196 218 G C 0.375 175.229 174.900 -0.076 0.000 0.998 218 G CA -0.163 44.878 45.100 -0.099 0.000 0.656 218 G HN 0.240 nan 8.290 nan 0.000 0.490 219 C N 2.535 121.810 119.300 -0.041 0.000 2.437 219 C HA 0.416 4.876 4.460 -0.000 0.000 0.399 219 C C 1.502 176.520 174.990 0.046 0.000 1.478 219 C CA 0.641 59.680 59.018 0.035 0.000 1.538 219 C CB 0.020 27.835 27.740 0.125 0.000 2.506 219 C HN 0.350 nan 8.230 nan 0.000 0.603 220 K N 4.420 124.829 120.400 0.015 0.000 2.397 220 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 220 K C 1.830 178.376 176.600 -0.090 0.000 1.022 220 K CA 0.663 56.924 56.287 -0.042 0.000 1.141 220 K CB -0.284 32.125 32.500 -0.151 0.000 0.857 220 K HN 0.983 nan 8.250 nan 0.000 0.514 221 G N 2.943 111.739 108.800 -0.008 0.000 2.505 221 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 221 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 221 G C -1.056 173.785 174.900 -0.097 0.000 1.145 221 G CA 0.630 45.734 45.100 0.008 0.000 0.761 221 G HN 0.280 nan 8.290 nan 0.000 0.571 222 P HA 0.029 nan 4.420 nan 0.000 0.223 222 P C 0.725 177.909 177.300 -0.193 0.000 1.144 222 P CA 1.124 63.999 63.100 -0.376 0.000 0.783 222 P CB 0.204 31.586 31.700 -0.529 0.000 0.771 223 D N -2.356 117.954 120.400 -0.149 0.000 2.440 223 D HA 0.099 4.739 4.640 -0.000 0.000 0.216 223 D C -0.090 176.117 176.300 -0.155 0.000 1.150 223 D CA 0.463 54.411 54.000 -0.086 0.000 0.832 223 D CB 0.415 41.246 40.800 0.053 0.000 0.992 223 D HN 0.061 nan 8.370 nan 0.000 0.502 224 T N 0.646 115.052 114.554 -0.247 0.000 2.809 224 T HA 0.287 4.637 4.350 -0.000 0.000 0.284 224 T C -0.557 174.025 174.700 -0.197 0.000 0.992 224 T CA -0.419 61.575 62.100 -0.177 0.000 0.957 224 T CB 0.956 69.717 68.868 -0.178 0.000 0.942 224 T HN -0.108 nan 8.240 nan 0.000 0.439 225 Y N 3.819 124.150 120.300 0.051 0.000 2.425 225 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 225 Y C 0.845 176.880 175.900 0.225 0.000 0.976 225 Y CA -0.278 57.898 58.100 0.126 0.000 1.190 225 Y CB 0.565 39.123 38.460 0.163 0.000 1.136 225 Y HN 0.532 nan 8.280 nan 0.000 0.517 226 N N 1.261 120.052 118.700 0.151 0.000 3.227 226 N HA 0.101 4.841 4.740 -0.000 0.000 0.241 226 N C -1.072 174.332 175.510 -0.176 0.000 1.480 226 N CA -0.801 52.247 53.050 -0.003 0.000 0.886 226 N CB 1.015 39.539 38.487 0.062 0.000 1.406 226 N HN 0.682 nan 8.380 nan 0.000 0.514 227 N N -0.801 117.721 118.700 -0.298 0.000 2.338 227 N HA 0.184 4.924 4.740 -0.000 0.000 0.251 227 N C 0.510 175.776 175.510 -0.407 0.000 1.199 227 N CA -0.411 52.447 53.050 -0.319 0.000 0.879 227 N CB -0.164 38.144 38.487 -0.298 0.000 1.159 227 N HN 0.270 nan 8.380 nan 0.000 0.514 228 C N 1.106 120.166 119.300 -0.401 0.000 2.413 228 C HA -0.050 4.410 4.460 -0.000 0.000 0.276 228 C C -0.087 174.398 174.990 -0.843 0.000 1.236 228 C CA 0.806 59.548 59.018 -0.460 0.000 1.735 228 C CB -1.337 26.373 27.740 -0.049 0.000 2.031 228 C HN 0.455 nan 8.230 nan 0.000 0.474 229 P HA -0.085 nan 4.420 nan 0.000 0.216 229 P C 1.290 178.214 177.300 -0.627 0.000 1.153 229 P CA 1.637 63.926 63.100 -1.351 0.000 0.848 229 P CB -0.122 30.997 31.700 -0.967 0.000 0.787 230 K N -1.140 118.994 120.400 -0.445 0.000 2.166 230 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 230 K C 2.303 178.752 176.600 -0.251 0.000 1.052 230 K CA 0.751 56.873 56.287 -0.275 0.000 0.969 230 K CB -0.128 32.245 32.500 -0.212 0.000 0.761 230 K HN -0.067 nan 8.250 nan 0.000 0.459 231 Q N 0.693 120.302 119.800 -0.317 0.000 2.163 231 Q HA 0.104 4.444 4.340 -0.000 0.000 0.198 231 Q C -0.294 175.530 176.000 -0.293 0.000 0.954 231 Q CA 0.817 56.438 55.803 -0.303 0.000 0.851 231 Q CB 0.155 28.662 28.738 -0.384 0.000 0.928 231 Q HN 0.178 nan 8.270 nan 0.000 0.459 232 L N -1.611 119.411 121.223 -0.335 0.000 0.587 232 L HA -0.270 4.070 4.340 -0.000 0.000 0.356 232 L C -0.726 175.953 176.870 -0.319 0.000 0.981 232 L CA 0.199 54.937 54.840 -0.170 0.000 1.223 232 L CB -0.790 41.258 42.059 -0.018 0.000 0.020 232 L HN 0.109 nan 8.230 nan 0.000 0.091 233 F N 0.080 120.055 119.950 0.041 0.000 2.458 233 F HA 0.360 4.887 4.527 -0.000 0.000 0.330 233 F C 1.053 176.868 175.800 0.026 0.000 1.082 233 F CA 0.053 58.068 58.000 0.025 0.000 0.995 233 F CB 1.388 40.416 39.000 0.046 0.000 1.170 233 F HN 0.611 nan 8.300 nan 0.000 0.478 234 N N 0.773 119.582 118.700 0.180 0.000 2.678 234 N HA -0.313 4.427 4.740 -0.000 0.000 0.250 234 N C -0.027 175.528 175.510 0.076 0.000 1.136 234 N CA 0.959 54.078 53.050 0.116 0.000 0.757 234 N CB -1.119 37.443 38.487 0.124 0.000 1.135 234 N HN 0.663 nan 8.380 nan 0.000 0.565 235 Q N -3.875 115.952 119.800 0.046 0.000 2.416 235 Q HA -0.212 4.128 4.340 -0.000 0.000 0.235 235 Q C 0.804 176.833 176.000 0.049 0.000 0.773 235 Q CA 1.519 57.335 55.803 0.022 0.000 1.286 235 Q CB -1.810 26.938 28.738 0.016 0.000 1.556 235 Q HN 0.801 nan 8.270 nan 0.000 0.650 236 V N -6.349 113.616 119.914 0.086 0.000 3.332 236 V HA 0.514 4.633 4.120 -0.000 0.000 0.263 236 V C 0.496 176.671 176.094 0.136 0.000 1.562 236 V CA 0.552 62.908 62.300 0.094 0.000 1.040 236 V CB 1.008 32.878 31.823 0.079 0.000 0.857 236 V HN 0.213 nan 8.190 nan 0.000 0.428 237 N N -0.171 118.647 118.700 0.197 0.000 3.020 237 N HA 0.504 5.244 4.740 -0.000 0.000 0.248 237 N C -2.329 173.447 175.510 0.444 0.000 1.480 237 N CA 0.124 53.326 53.050 0.252 0.000 0.874 237 N CB 2.569 41.147 38.487 0.150 0.000 1.433 237 N HN 0.511 nan 8.380 nan 0.000 0.530 238 W N -0.037 121.349 121.300 0.143 0.000 3.066 238 W HA 0.448 5.108 4.660 -0.000 0.000 0.330 238 W C -2.595 173.981 176.519 0.096 0.000 1.253 238 W CA -1.034 56.425 57.345 0.191 0.000 1.187 238 W CB -0.469 29.138 29.460 0.245 0.000 1.434 238 W HN 0.318 nan 8.180 nan 0.000 0.572 239 P HA -0.242 nan 4.420 nan 0.000 0.215 239 P C 1.829 178.853 177.300 -0.461 0.000 1.163 239 P CA 2.616 65.583 63.100 -0.221 0.000 0.894 239 P CB 0.211 31.855 31.700 -0.093 0.000 0.791 240 V N -0.498 118.783 119.914 -1.054 0.000 2.427 240 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 240 V C 2.672 178.362 176.094 -0.673 0.000 1.051 240 V CA 1.857 63.617 62.300 -0.899 0.000 1.048 240 V CB -1.228 29.912 31.823 -1.140 0.000 0.666 240 V HN 0.208 nan 8.190 nan 0.000 0.456 241 Q N 0.149 119.384 119.800 -0.941 0.000 2.181 241 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 241 Q C 1.809 177.706 176.000 -0.173 0.000 0.980 241 Q CA 1.714 57.310 55.803 -0.345 0.000 0.862 241 Q CB -0.184 28.468 28.738 -0.144 0.000 0.905 241 Q HN 0.643 nan 8.270 nan 0.000 0.429 242 A N -0.678 122.025 122.820 -0.195 0.000 2.327 242 A HA 0.367 4.687 4.320 -0.000 0.000 0.228 242 A C 1.238 178.807 177.584 -0.025 0.000 1.275 242 A CA 0.619 52.611 52.037 -0.076 0.000 0.875 242 A CB -0.398 18.564 19.000 -0.063 0.000 0.925 242 A HN 0.587 nan 8.150 nan 0.000 0.493 243 G N -1.150 107.629 108.800 -0.035 0.000 2.179 243 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.260 243 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.260 243 G C 0.134 175.128 174.900 0.156 0.000 0.977 243 G CA 0.450 45.588 45.100 0.063 0.000 0.641 243 G HN 0.815 nan 8.290 nan 0.000 0.533 244 H N 1.599 120.668 119.070 -0.002 0.000 2.457 244 H HA 0.470 5.026 4.556 -0.000 0.000 0.335 244 H C -2.294 173.045 175.328 0.018 0.000 1.115 244 H CA -1.468 54.617 56.048 0.061 0.000 1.219 244 H CB 2.392 32.133 29.762 -0.036 0.000 1.471 244 H HN 0.120 nan 8.280 nan 0.000 0.491 245 P HA -0.083 nan 4.420 nan 0.000 0.267 245 P C 0.194 177.553 177.300 0.097 0.000 1.200 245 P CA -0.088 63.019 63.100 0.012 0.000 0.772 245 P CB 0.607 32.264 31.700 -0.071 0.000 0.855 246 C N 4.617 123.945 119.300 0.048 0.000 2.653 246 C HA 0.194 4.654 4.460 -0.000 0.000 0.421 246 C C 1.948 176.913 174.990 -0.041 0.000 1.334 246 C CA -0.283 58.749 59.018 0.024 0.000 1.885 246 C CB -1.940 25.848 27.740 0.080 0.000 2.645 246 C HN 0.628 nan 8.230 nan 0.000 0.601 247 I N 4.039 124.525 120.570 -0.141 0.000 3.941 247 I HA 0.428 4.598 4.170 -0.000 0.000 0.335 247 I C 1.065 177.067 176.117 -0.192 0.000 1.402 247 I CA 0.454 61.652 61.300 -0.169 0.000 1.112 247 I CB -0.430 37.234 38.000 -0.560 0.000 1.043 247 I HN 0.955 nan 8.210 nan 0.000 0.395 248 A N 1.445 124.081 122.820 -0.307 0.000 3.009 248 A HA -0.243 4.077 4.320 -0.000 0.000 0.264 248 A C 1.433 178.573 177.584 -0.740 0.000 1.408 248 A CA 0.757 52.531 52.037 -0.439 0.000 0.789 248 A CB -2.672 15.970 19.000 -0.597 0.000 1.040 248 A HN 1.073 nan 8.150 nan 0.000 0.576 249 C N -0.628 118.129 119.300 -0.905 0.000 2.491 249 C HA 0.348 4.808 4.460 -0.000 0.000 0.277 249 C C 2.212 176.741 174.990 -0.768 0.000 1.455 249 C CA 1.096 59.179 59.018 -1.558 0.000 1.758 249 C CB -1.584 25.591 27.740 -0.942 0.000 1.745 249 C HN 1.714 nan 8.230 nan 0.000 0.558 250 S N -1.054 114.463 115.700 -0.306 0.000 2.554 250 S HA 0.250 4.720 4.470 -0.000 0.000 0.226 250 S C -0.039 174.646 174.600 0.142 0.000 0.980 250 S CA -0.115 58.102 58.200 0.029 0.000 0.939 250 S CB -0.283 63.039 63.200 0.203 0.000 0.832 250 S HN 0.638 nan 8.310 nan 0.000 0.486 251 E N 3.024 123.267 120.200 0.072 0.000 2.191 251 E HA 0.420 4.770 4.350 -0.000 0.000 0.278 251 E C -2.909 173.826 176.600 0.225 0.000 0.972 251 E CA -2.868 53.620 56.400 0.146 0.000 0.804 251 E CB 0.911 30.694 29.700 0.138 0.000 1.110 251 E HN 0.130 nan 8.360 nan 0.000 0.394 252 P HA -0.039 nan 4.420 nan 0.000 0.262 252 P C 0.156 177.517 177.300 0.103 0.000 1.182 252 P CA 0.459 63.415 63.100 -0.241 0.000 0.761 252 P CB 0.185 31.508 31.700 -0.629 0.000 0.795 253 N N 1.801 120.620 118.700 0.198 0.000 2.741 253 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 253 N C 0.475 176.080 175.510 0.158 0.000 1.115 253 N CA 0.870 54.011 53.050 0.152 0.000 0.724 253 N CB -1.733 36.795 38.487 0.068 0.000 1.090 253 N HN 0.464 nan 8.380 nan 0.000 0.558 254 F N -2.144 117.892 119.950 0.142 0.000 2.216 254 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 254 F C 1.898 177.775 175.800 0.127 0.000 1.085 254 F CA 0.771 58.877 58.000 0.177 0.000 1.326 254 F CB -0.884 38.133 39.000 0.029 0.000 1.027 254 F HN 0.175 nan 8.300 nan 0.000 0.497 255 W N 1.488 122.486 121.300 -0.503 0.000 2.325 255 W HA -0.179 4.481 4.660 -0.000 0.000 0.299 255 W C 1.852 178.276 176.519 -0.158 0.000 1.215 255 W CA 1.387 58.539 57.345 -0.321 0.000 1.244 255 W CB -0.311 28.922 29.460 -0.379 0.000 1.140 255 W HN 0.095 nan 8.180 nan 0.000 0.523 256 D N -1.409 119.031 120.400 0.067 0.000 2.380 256 D HA -0.001 4.639 4.640 -0.000 0.000 0.212 256 D C 1.926 178.173 176.300 -0.088 0.000 1.021 256 D CA 0.482 54.470 54.000 -0.020 0.000 0.884 256 D CB -0.279 40.513 40.800 -0.013 0.000 1.001 256 D HN 0.123 nan 8.370 nan 0.000 0.506 257 L N -0.568 120.597 121.223 -0.097 0.000 2.375 257 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 257 L C 0.785 177.369 176.870 -0.476 0.000 1.108 257 L CA 1.331 55.991 54.840 -0.299 0.000 0.830 257 L CB -0.001 41.839 42.059 -0.364 0.000 0.959 257 L HN -0.113 nan 8.230 nan 0.000 0.457 258 Y N -1.347 118.960 120.300 0.011 0.000 2.588 258 Y HA 0.388 4.938 4.550 -0.000 0.000 0.247 258 Y C 0.979 176.795 175.900 -0.139 0.000 1.157 258 Y CA -0.283 57.834 58.100 0.028 0.000 1.215 258 Y CB 0.016 38.577 38.460 0.168 0.000 1.245 258 Y HN 0.155 nan 8.280 nan 0.000 0.534 259 S N -0.411 115.100 115.700 -0.316 0.000 2.638 259 S HA 0.640 5.110 4.470 -0.000 0.000 0.298 259 S C -2.811 171.608 174.600 -0.302 0.000 1.111 259 S CA -1.719 56.065 58.200 -0.694 0.000 1.027 259 S CB 1.413 63.884 63.200 -1.215 0.000 1.064 259 S HN -0.129 nan 8.310 nan 0.000 0.525 260 P HA 0.137 nan 4.420 nan 0.000 0.262 260 P C -0.039 177.166 177.300 -0.160 0.000 1.182 260 P CA -0.152 62.834 63.100 -0.190 0.000 0.761 260 P CB -0.004 31.680 31.700 -0.027 0.000 0.795 261 F N 0.493 120.470 119.950 0.044 0.000 2.234 261 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 261 F C 1.508 177.129 175.800 -0.298 0.000 1.087 261 F CA 1.260 59.179 58.000 -0.134 0.000 1.340 261 F CB -0.919 37.952 39.000 -0.215 0.000 1.031 261 F HN 0.392 nan 8.300 nan 0.000 0.500 262 Y N -0.324 120.105 120.300 0.214 0.000 2.532 262 Y HA 0.234 4.784 4.550 -0.000 0.000 0.283 262 Y C 0.761 176.678 175.900 0.029 0.000 1.181 262 Y CA -0.475 57.703 58.100 0.131 0.000 1.256 262 Y CB -0.442 38.117 38.460 0.165 0.000 1.112 262 Y HN -0.130 nan 8.280 nan 0.000 0.521 263 S N -0.588 115.158 115.700 0.078 0.000 2.568 263 S HA 0.868 5.338 4.470 -0.000 0.000 0.293 263 S C -0.025 174.523 174.600 -0.085 0.000 1.089 263 S CA -0.878 57.313 58.200 -0.014 0.000 0.945 263 S CB 1.930 65.127 63.200 -0.005 0.000 1.077 263 S HN 0.186 nan 8.310 nan 0.000 0.485 264 A N 0.000 122.708 122.820 -0.186 0.000 2.254 264 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 264 A CA 0.000 51.869 52.037 -0.280 0.000 0.836 264 A CB 0.000 18.677 19.000 -0.538 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486