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 2zo4_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALLPGLYLLP VPIPYPLKTV NLYLLQGAGE VALVDTALGT RAARGALELH DATA SEQUENCE LAELGLCFQD VKTILLTHHH PDHYGLSGFF EGLGARVFLH EEEFARGHRF DATA SEQUENCE WREPEAFAEA SWRLFLDHGT PEXXXXXXXE TVEKTRERVH PPQNPLPLRD DATA SEQUENCE GEALEVAGKR LRVLWTPGHA DGHAAFYLEE EGVLLAGDAL LEKVSPNVGL DATA SEQUENCE WAYTRENPLK DFLRSLDRLA DLGARVAYAG HFGPIADVRQ RAEELKAHHQ DATA SEQUENCE ARLEALLALL DGPKTAWELS LHLFPXXXXX XXRRFAFAET LAHLEYLREE DATA SEQUENCE GAVGRGGPPY RYFRR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.474 177.584 -0.183 0.000 1.274 3 A CA 0.000 51.909 52.037 -0.213 0.000 0.836 3 A CB 0.000 18.872 19.000 -0.214 0.000 0.831 4 L N 1.565 122.643 121.223 -0.241 0.000 2.131 4 L HA 0.194 4.548 4.340 0.022 0.000 0.206 4 L C 0.413 177.217 176.870 -0.110 0.000 1.087 4 L CA 1.273 55.994 54.840 -0.199 0.000 0.767 4 L CB -0.221 41.591 42.059 -0.412 0.000 0.917 4 L HN 0.621 nan 8.230 nan 0.000 0.441 5 L N -1.966 119.156 121.223 -0.168 0.000 2.409 5 L HA 0.440 4.794 4.340 0.022 0.000 0.255 5 L C -2.546 174.199 176.870 -0.210 0.000 1.027 5 L CA -2.110 52.655 54.840 -0.125 0.000 0.834 5 L CB 1.849 43.862 42.059 -0.077 0.000 1.426 5 L HN -0.352 nan 8.230 nan 0.000 0.411 6 P HA 0.093 nan 4.420 nan 0.000 0.263 6 P C 0.583 177.781 177.300 -0.171 0.000 1.195 6 P CA 0.735 63.748 63.100 -0.145 0.000 0.762 6 P CB 0.469 32.130 31.700 -0.065 0.000 0.799 7 G N 2.021 110.675 108.800 -0.242 0.000 2.143 7 G HA2 -0.226 3.748 3.960 0.022 0.000 0.248 7 G HA3 -0.226 3.748 3.960 0.022 0.000 0.248 7 G C -0.419 174.355 174.900 -0.210 0.000 0.991 7 G CA 0.006 45.032 45.100 -0.123 0.000 0.689 7 G HN 0.600 nan 8.290 nan 0.000 0.522 8 L N 0.224 121.147 121.223 -0.501 0.000 2.404 8 L HA 0.817 5.171 4.340 0.022 0.000 0.272 8 L C -1.082 175.484 176.870 -0.507 0.000 0.980 8 L CA -1.726 52.924 54.840 -0.317 0.000 0.836 8 L CB 1.093 43.056 42.059 -0.160 0.000 1.238 8 L HN 0.122 nan 8.230 nan 0.000 0.408 9 Y N 4.542 124.839 120.300 -0.005 0.000 2.425 9 Y HA 0.584 5.147 4.550 0.022 0.000 0.344 9 Y C -0.455 175.400 175.900 -0.074 0.000 0.969 9 Y CA -1.016 57.056 58.100 -0.047 0.000 1.052 9 Y CB 2.000 40.422 38.460 -0.062 0.000 1.215 9 Y HN 0.563 nan 8.280 nan 0.000 0.451 10 L N 4.183 125.406 121.223 0.000 0.000 2.319 10 L HA 0.476 4.829 4.340 0.022 0.000 0.280 10 L C -1.422 175.262 176.870 -0.310 0.000 1.099 10 L CA -0.175 54.536 54.840 -0.215 0.000 0.828 10 L CB 0.239 42.210 42.059 -0.147 0.000 1.150 10 L HN 0.546 nan 8.230 nan 0.000 0.442 11 L N 8.107 129.032 121.223 -0.497 0.000 2.384 11 L HA 0.520 4.873 4.340 0.022 0.000 0.261 11 L C -2.232 174.346 176.870 -0.488 0.000 1.024 11 L CA -1.335 53.094 54.840 -0.686 0.000 0.899 11 L CB 1.080 42.792 42.059 -0.579 0.000 1.243 11 L HN 0.523 nan 8.230 nan 0.000 0.449 12 P HA 0.260 nan 4.420 nan 0.000 0.276 12 P C -0.824 176.522 177.300 0.076 0.000 1.243 12 P CA -0.155 62.895 63.100 -0.084 0.000 0.768 12 P CB 1.250 32.947 31.700 -0.005 0.000 0.856 13 V N 6.464 126.395 119.914 0.029 0.000 2.588 13 V HA 0.394 4.527 4.120 0.022 0.000 0.304 13 V C -2.335 173.787 176.094 0.047 0.000 1.042 13 V CA -2.332 60.012 62.300 0.074 0.000 0.877 13 V CB 2.177 34.039 31.823 0.066 0.000 0.996 13 V HN 0.413 nan 8.190 nan 0.000 0.425 14 P HA 0.390 nan 4.420 nan 0.000 0.271 14 P C -0.775 176.546 177.300 0.036 0.000 1.216 14 P CA 0.068 63.187 63.100 0.031 0.000 0.771 14 P CB 0.427 32.136 31.700 0.016 0.000 0.864 15 I N 0.173 120.771 120.570 0.046 0.000 2.647 15 I HA 0.543 4.727 4.170 0.022 0.000 0.295 15 I C -2.377 173.719 176.117 -0.034 0.000 1.078 15 I CA -3.160 58.179 61.300 0.064 0.000 1.048 15 I CB 2.785 40.915 38.000 0.216 0.000 1.239 15 I HN 0.081 nan 8.210 nan 0.000 0.421 16 P HA 0.196 nan 4.420 nan 0.000 0.235 16 P C -1.296 175.647 177.300 -0.596 0.000 1.725 16 P CA 0.443 63.311 63.100 -0.387 0.000 0.894 16 P CB -0.632 30.810 31.700 -0.430 0.000 1.704 17 Y N -0.372 119.973 120.300 0.076 0.000 2.576 17 Y HA 0.354 4.918 4.550 0.023 0.000 0.346 17 Y C -1.287 174.644 175.900 0.053 0.000 1.018 17 Y CA -2.688 55.468 58.100 0.094 0.000 1.050 17 Y CB 0.482 39.005 38.460 0.105 0.000 1.280 17 Y HN -0.263 nan 8.280 nan 0.000 0.474 18 P HA -0.224 nan 4.420 nan 0.000 0.218 18 P C 1.553 178.890 177.300 0.062 0.000 1.146 18 P CA 2.129 65.309 63.100 0.133 0.000 0.820 18 P CB -0.069 31.721 31.700 0.150 0.000 0.778 19 L N -1.061 120.164 121.223 0.003 0.000 2.201 19 L HA 0.032 4.386 4.340 0.022 0.000 0.212 19 L C 2.005 178.813 176.870 -0.104 0.000 1.105 19 L CA 2.316 57.067 54.840 -0.148 0.000 0.775 19 L CB -1.537 40.265 42.059 -0.429 0.000 0.913 19 L HN -0.021 nan 8.230 nan 0.000 0.440 20 K N -2.058 118.347 120.400 0.008 0.000 3.658 20 K HA -0.186 4.147 4.320 0.022 0.000 0.372 20 K C 0.495 177.110 176.600 0.025 0.000 0.598 20 K CA 1.852 58.149 56.287 0.017 0.000 1.635 20 K CB -2.125 30.375 32.500 0.000 0.000 1.178 20 K HN 0.668 nan 8.250 nan 0.000 0.470 21 T N 0.438 115.005 114.554 0.020 0.000 2.971 21 T HA 0.505 4.868 4.350 0.022 0.000 0.304 21 T C -1.013 173.758 174.700 0.118 0.000 1.038 21 T CA -0.459 61.664 62.100 0.038 0.000 1.007 21 T CB 2.822 71.683 68.868 -0.011 0.000 1.055 21 T HN 0.067 nan 8.240 nan 0.000 0.451 22 V N 3.419 123.356 119.914 0.038 0.000 2.547 22 V HA 0.538 4.671 4.120 0.022 0.000 0.299 22 V C -0.881 175.102 176.094 -0.185 0.000 1.040 22 V CA -0.861 61.357 62.300 -0.136 0.000 0.913 22 V CB 1.574 33.273 31.823 -0.207 0.000 0.992 22 V HN 0.825 nan 8.190 nan 0.000 0.449 23 N N 6.719 125.269 118.700 -0.250 0.000 2.439 23 N HA 0.458 5.211 4.740 0.022 0.000 0.249 23 N C -0.742 174.542 175.510 -0.377 0.000 1.003 23 N CA -0.136 52.736 53.050 -0.297 0.000 0.942 23 N CB 1.332 39.708 38.487 -0.184 0.000 1.115 23 N HN 0.554 nan 8.380 nan 0.000 0.505 24 L N 1.829 122.779 121.223 -0.457 0.000 2.352 24 L HA 0.523 4.877 4.340 0.022 0.000 0.269 24 L C -0.694 175.774 176.870 -0.669 0.000 1.034 24 L CA -0.918 53.714 54.840 -0.347 0.000 0.806 24 L CB 0.675 42.632 42.059 -0.170 0.000 1.244 24 L HN 0.361 nan 8.230 nan 0.000 0.447 25 Y N 1.569 121.861 120.300 -0.014 0.000 2.346 25 Y HA 0.377 4.940 4.550 0.022 0.000 0.332 25 Y C -0.437 175.450 175.900 -0.022 0.000 0.985 25 Y CA -0.697 57.393 58.100 -0.018 0.000 1.112 25 Y CB 1.819 40.284 38.460 0.008 0.000 1.170 25 Y HN 0.263 nan 8.280 nan 0.000 0.447 26 L N 5.620 126.912 121.223 0.116 0.000 2.275 26 L HA 0.537 4.890 4.340 0.022 0.000 0.288 26 L C -1.533 175.431 176.870 0.157 0.000 1.046 26 L CA -0.679 54.222 54.840 0.101 0.000 0.805 26 L CB 0.931 43.039 42.059 0.083 0.000 1.193 26 L HN 0.605 nan 8.230 nan 0.000 0.426 27 L N 5.367 126.638 121.223 0.080 0.000 2.313 27 L HA 0.508 4.861 4.340 0.022 0.000 0.283 27 L C -0.076 176.833 176.870 0.065 0.000 1.013 27 L CA 0.081 54.957 54.840 0.060 0.000 0.816 27 L CB 1.622 43.680 42.059 -0.003 0.000 1.236 27 L HN 0.615 nan 8.230 nan 0.000 0.419 28 Q N 2.027 121.888 119.800 0.101 0.000 2.356 28 Q HA 0.808 5.161 4.340 0.022 0.000 0.270 28 Q C -0.825 175.210 176.000 0.057 0.000 1.058 28 Q CA -0.634 55.220 55.803 0.085 0.000 0.802 28 Q CB 2.469 31.285 28.738 0.130 0.000 1.303 28 Q HN 0.812 nan 8.270 nan 0.000 0.444 29 G N 0.913 109.732 108.800 0.031 0.000 2.358 29 G HA2 0.411 4.385 3.960 0.022 0.000 0.301 29 G HA3 0.411 4.385 3.960 0.022 0.000 0.301 29 G C -0.410 174.494 174.900 0.008 0.000 1.539 29 G CA -0.018 45.093 45.100 0.018 0.000 0.893 29 G HN 1.297 nan 8.290 nan 0.000 0.636 30 A N -0.996 121.827 122.820 0.005 0.000 2.799 30 A HA 0.323 4.656 4.320 0.022 0.000 0.287 30 A C 2.604 180.190 177.584 0.004 0.000 1.484 30 A CA 2.326 54.364 52.037 0.002 0.000 0.813 30 A CB -1.440 17.558 19.000 -0.003 0.000 1.009 30 A HN 3.192 nan 8.150 nan 0.000 0.545 31 G N -2.346 106.458 108.800 0.007 0.000 2.184 31 G HA2 -0.243 3.730 3.960 0.022 0.000 0.264 31 G HA3 -0.243 3.730 3.960 0.022 0.000 0.264 31 G C -0.143 174.762 174.900 0.008 0.000 0.975 31 G CA 0.999 46.104 45.100 0.008 0.000 0.642 31 G HN 1.195 nan 8.290 nan 0.000 0.536 32 E N -0.781 119.424 120.200 0.007 0.000 2.202 32 E HA 0.641 5.004 4.350 0.022 0.000 0.272 32 E C -0.528 176.076 176.600 0.007 0.000 0.951 32 E CA -0.857 55.547 56.400 0.006 0.000 0.813 32 E CB 2.628 32.328 29.700 0.000 0.000 1.151 32 E HN 0.126 nan 8.360 nan 0.000 0.398 33 V N 1.425 121.341 119.914 0.004 0.000 2.588 33 V HA 0.733 4.866 4.120 0.022 0.000 0.304 33 V C -0.685 175.397 176.094 -0.020 0.000 1.042 33 V CA -0.646 61.654 62.300 -0.000 0.000 0.877 33 V CB 1.551 33.376 31.823 0.003 0.000 0.996 33 V HN 0.778 nan 8.190 nan 0.000 0.425 34 A N 4.874 127.675 122.820 -0.033 0.000 2.475 34 A HA 0.930 5.263 4.320 0.022 0.000 0.301 34 A C -1.420 176.112 177.584 -0.087 0.000 1.059 34 A CA -0.579 51.418 52.037 -0.067 0.000 0.710 34 A CB 1.665 20.621 19.000 -0.074 0.000 1.288 34 A HN 0.768 nan 8.150 nan 0.000 0.408 35 L N 1.896 123.033 121.223 -0.143 0.000 2.322 35 L HA 0.499 4.852 4.340 0.022 0.000 0.281 35 L C -0.879 175.929 176.870 -0.104 0.000 1.014 35 L CA -0.960 53.795 54.840 -0.141 0.000 0.815 35 L CB 2.028 43.921 42.059 -0.276 0.000 1.247 35 L HN 0.486 nan 8.230 nan 0.000 0.421 36 V N 3.710 123.609 119.914 -0.025 0.000 2.368 36 V HA 0.277 4.410 4.120 0.022 0.000 0.266 36 V C -0.575 175.593 176.094 0.124 0.000 1.045 36 V CA -0.404 61.913 62.300 0.028 0.000 0.899 36 V CB 0.528 32.413 31.823 0.103 0.000 1.006 36 V HN 0.834 nan 8.190 nan 0.000 0.470 37 D N 3.196 123.675 120.400 0.132 0.000 10.890 37 D HA -0.160 4.493 4.640 0.022 0.000 0.359 37 D C 0.679 177.022 176.300 0.073 0.000 3.118 37 D CA 1.270 55.370 54.000 0.167 0.000 2.613 37 D CB -0.217 40.757 40.800 0.290 0.000 1.178 37 D HN 0.876 nan 8.370 nan 0.000 0.941 38 T N -2.565 112.049 114.554 0.101 0.000 3.130 38 T HA 0.608 4.971 4.350 0.022 0.000 0.288 38 T C 0.889 175.689 174.700 0.167 0.000 0.936 38 T CA 1.425 63.616 62.100 0.151 0.000 0.897 38 T CB 0.460 69.465 68.868 0.227 0.000 1.178 38 T HN 1.771 nan 8.240 nan 0.000 0.543 39 A N 1.816 124.683 122.820 0.079 0.000 5.700 39 A HA 0.084 4.417 4.320 0.022 0.000 0.288 39 A C 0.061 177.699 177.584 0.091 0.000 2.009 39 A CA 1.062 53.136 52.037 0.062 0.000 0.716 39 A CB -1.717 17.326 19.000 0.072 0.000 1.208 39 A HN 1.845 nan 8.150 nan 0.000 0.371 40 L N -4.557 116.713 121.223 0.078 0.000 2.765 40 L HA 0.802 5.155 4.340 0.022 0.000 0.263 40 L C 0.303 177.187 176.870 0.024 0.000 1.068 40 L CA -0.504 54.379 54.840 0.072 0.000 0.903 40 L CB 1.546 43.671 42.059 0.109 0.000 1.512 40 L HN 1.842 nan 8.230 nan 0.000 0.404 41 G N 1.008 109.837 108.800 0.048 0.000 3.101 41 G HA2 0.447 4.421 3.960 0.022 0.000 0.272 41 G HA3 0.447 4.421 3.960 0.022 0.000 0.272 41 G C 0.114 175.009 174.900 -0.007 0.000 0.801 41 G CA 0.455 45.562 45.100 0.012 0.000 1.978 41 G HN 0.882 nan 8.290 nan 0.000 0.591 42 T N -3.269 111.265 114.554 -0.034 0.000 2.942 42 T HA 0.626 4.989 4.350 0.022 0.000 0.289 42 T C 1.543 176.210 174.700 -0.055 0.000 1.044 42 T CA 0.180 62.257 62.100 -0.037 0.000 1.023 42 T CB 1.634 70.483 68.868 -0.032 0.000 1.123 42 T HN 0.379 nan 8.240 nan 0.000 0.512 43 R N 0.654 121.125 120.500 -0.048 0.000 2.081 43 R HA 0.217 4.570 4.340 0.022 0.000 0.235 43 R C 2.715 178.996 176.300 -0.031 0.000 1.131 43 R CA 2.226 58.299 56.100 -0.046 0.000 0.960 43 R CB -1.800 28.478 30.300 -0.038 0.000 0.856 43 R HN 1.029 nan 8.270 nan 0.000 0.436 44 A N 0.589 123.394 122.820 -0.025 0.000 1.930 44 A HA 0.288 4.621 4.320 0.022 0.000 0.217 44 A C 2.791 180.374 177.584 -0.002 0.000 1.175 44 A CA 1.836 53.863 52.037 -0.016 0.000 0.627 44 A CB -0.720 18.269 19.000 -0.018 0.000 0.815 44 A HN 0.899 nan 8.150 nan 0.000 0.443 45 A N -0.221 122.600 122.820 0.001 0.000 1.872 45 A HA -0.078 4.255 4.320 0.022 0.000 0.214 45 A C 2.226 179.839 177.584 0.048 0.000 1.187 45 A CA 1.317 53.370 52.037 0.028 0.000 0.614 45 A CB -0.439 18.577 19.000 0.026 0.000 0.826 45 A HN 0.509 nan 8.150 nan 0.000 0.442 46 R N -0.705 119.797 120.500 0.003 0.000 2.091 46 R HA -0.120 4.233 4.340 0.022 0.000 0.238 46 R C 2.359 178.748 176.300 0.149 0.000 1.136 46 R CA 1.280 57.395 56.100 0.024 0.000 0.959 46 R CB -0.646 29.569 30.300 -0.142 0.000 0.856 46 R HN 0.536 nan 8.270 nan 0.000 0.437 47 G N 0.559 109.394 108.800 0.058 0.000 2.421 47 G HA2 -0.257 3.716 3.960 0.022 0.000 0.216 47 G HA3 -0.257 3.716 3.960 0.022 0.000 0.216 47 G C 1.552 176.455 174.900 0.005 0.000 1.171 47 G CA 0.758 45.877 45.100 0.031 0.000 0.775 47 G HN 0.415 nan 8.290 nan 0.000 0.543 48 A N 0.365 123.188 122.820 0.005 0.000 1.902 48 A HA 0.034 4.367 4.320 0.022 0.000 0.217 48 A C 2.355 179.949 177.584 0.017 0.000 1.181 48 A CA 1.744 53.755 52.037 -0.045 0.000 0.623 48 A CB -0.466 18.536 19.000 0.004 0.000 0.818 48 A HN 0.422 nan 8.150 nan 0.000 0.443 49 L N 0.108 121.435 121.223 0.172 0.000 2.056 49 L HA -0.118 4.235 4.340 0.022 0.000 0.207 49 L C 2.239 179.186 176.870 0.129 0.000 1.078 49 L CA 2.607 57.615 54.840 0.281 0.000 0.749 49 L CB -0.839 41.463 42.059 0.405 0.000 0.901 49 L HN 0.616 nan 8.230 nan 0.000 0.433 50 E N -0.634 119.572 120.200 0.009 0.000 2.058 50 E HA -0.255 4.109 4.350 0.022 0.000 0.194 50 E C 2.270 178.744 176.600 -0.210 0.000 0.997 50 E CA 1.718 57.915 56.400 -0.339 0.000 0.801 50 E CB -0.224 29.318 29.700 -0.263 0.000 0.746 50 E HN 0.570 nan 8.360 nan 0.000 0.450 51 L N -0.339 120.798 121.223 -0.144 0.000 2.046 51 L HA -0.196 4.157 4.340 0.022 0.000 0.208 51 L C 2.400 179.180 176.870 -0.151 0.000 1.077 51 L CA 1.569 56.310 54.840 -0.165 0.000 0.747 51 L CB -0.455 41.485 42.059 -0.198 0.000 0.896 51 L HN 0.286 nan 8.230 nan 0.000 0.432 52 H N -0.541 118.482 119.070 -0.079 0.000 2.290 52 H HA -0.205 4.364 4.556 0.022 0.000 0.298 52 H C 2.326 177.581 175.328 -0.122 0.000 1.087 52 H CA 1.666 57.663 56.048 -0.086 0.000 1.291 52 H CB -0.033 29.694 29.762 -0.059 0.000 1.369 52 H HN 0.180 nan 8.280 nan 0.000 0.492 53 L N -0.087 121.140 121.223 0.007 0.000 2.046 53 L HA -0.204 4.149 4.340 0.022 0.000 0.208 53 L C 2.823 179.627 176.870 -0.110 0.000 1.077 53 L CA 0.841 55.636 54.840 -0.075 0.000 0.747 53 L CB -0.470 41.517 42.059 -0.119 0.000 0.896 53 L HN 0.358 nan 8.230 nan 0.000 0.432 54 A N -0.285 122.459 122.820 -0.126 0.000 1.940 54 A HA -0.282 4.051 4.320 0.022 0.000 0.219 54 A C 2.263 179.791 177.584 -0.094 0.000 1.176 54 A CA 1.969 53.938 52.037 -0.113 0.000 0.631 54 A CB -0.552 18.378 19.000 -0.117 0.000 0.814 54 A HN 0.507 nan 8.150 nan 0.000 0.446 55 E N -0.335 119.811 120.200 -0.089 0.000 2.153 55 E HA -0.120 4.243 4.350 0.022 0.000 0.194 55 E C 1.497 178.031 176.600 -0.111 0.000 0.988 55 E CA 0.923 57.273 56.400 -0.083 0.000 0.811 55 E CB -0.150 29.512 29.700 -0.063 0.000 0.746 55 E HN 0.647 nan 8.360 nan 0.000 0.466 56 L N -0.763 120.371 121.223 -0.148 0.000 2.591 56 L HA 0.229 4.582 4.340 0.022 0.000 0.228 56 L C 1.220 178.017 176.870 -0.122 0.000 1.133 56 L CA 0.373 55.096 54.840 -0.194 0.000 0.880 56 L CB 0.441 42.320 42.059 -0.300 0.000 1.033 56 L HN 0.342 nan 8.230 nan 0.000 0.450 57 G N 0.703 109.446 108.800 -0.094 0.000 2.165 57 G HA2 -0.228 3.745 3.960 0.022 0.000 0.226 57 G HA3 -0.228 3.745 3.960 0.022 0.000 0.226 57 G C -0.240 174.622 174.900 -0.063 0.000 1.035 57 G CA -0.201 44.857 45.100 -0.069 0.000 0.744 57 G HN 0.200 nan 8.290 nan 0.000 0.501 58 L N -1.010 120.166 121.223 -0.077 0.000 2.354 58 L HA 0.747 5.100 4.340 0.022 0.000 0.264 58 L C 0.564 177.382 176.870 -0.087 0.000 1.008 58 L CA -1.302 53.500 54.840 -0.063 0.000 0.819 58 L CB 2.144 44.171 42.059 -0.053 0.000 1.339 58 L HN 0.214 nan 8.230 nan 0.000 0.420 59 C N -0.259 119.007 119.300 -0.056 0.000 2.505 59 C HA 0.403 4.877 4.460 0.022 0.000 0.358 59 C C 1.572 176.574 174.990 0.021 0.000 1.226 59 C CA -0.593 58.376 59.018 -0.081 0.000 1.900 59 C CB 1.206 28.936 27.740 -0.017 0.000 2.306 59 C HN 0.741 nan 8.230 nan 0.000 0.512 60 F N 0.644 120.674 119.950 0.133 0.000 2.154 60 F HA -0.184 4.356 4.527 0.022 0.000 0.301 60 F C 2.331 178.231 175.800 0.166 0.000 1.087 60 F CA 1.756 59.889 58.000 0.222 0.000 1.274 60 F CB -0.729 38.328 39.000 0.095 0.000 1.009 60 F HN 0.635 nan 8.300 nan 0.000 0.485 61 Q N -0.201 119.738 119.800 0.232 0.000 2.364 61 Q HA -0.120 4.233 4.340 0.022 0.000 0.207 61 Q C 1.576 177.634 176.000 0.097 0.000 0.970 61 Q CA 1.091 56.961 55.803 0.111 0.000 0.888 61 Q CB -0.389 28.380 28.738 0.053 0.000 0.951 61 Q HN 0.332 nan 8.270 nan 0.000 0.469 62 D N -0.608 119.854 120.400 0.103 0.000 2.277 62 D HA -0.042 4.611 4.640 0.022 0.000 0.208 62 D C -0.170 176.167 176.300 0.063 0.000 0.962 62 D CA 0.390 54.427 54.000 0.062 0.000 0.865 62 D CB 0.317 41.139 40.800 0.036 0.000 0.939 62 D HN 0.038 nan 8.370 nan 0.000 0.510 63 V N 2.655 122.633 119.914 0.106 0.000 2.370 63 V HA 0.037 4.170 4.120 0.022 0.000 0.257 63 V C 1.344 177.453 176.094 0.025 0.000 1.064 63 V CA 0.109 62.426 62.300 0.029 0.000 0.975 63 V CB 1.101 32.875 31.823 -0.081 0.000 1.067 63 V HN -0.088 nan 8.190 nan 0.000 0.485 64 K N 2.100 122.505 120.400 0.009 0.000 2.361 64 K HA 0.189 4.522 4.320 0.022 0.000 0.194 64 K C 0.479 177.095 176.600 0.027 0.000 1.032 64 K CA 0.303 56.603 56.287 0.021 0.000 1.048 64 K CB 0.842 33.357 32.500 0.024 0.000 0.842 64 K HN 0.607 nan 8.250 nan 0.000 0.526 65 T N 1.980 116.540 114.554 0.010 0.000 2.848 65 T HA 0.470 4.833 4.350 0.022 0.000 0.285 65 T C -0.467 174.231 174.700 -0.004 0.000 0.995 65 T CA -0.560 61.576 62.100 0.061 0.000 0.970 65 T CB 1.822 70.734 68.868 0.073 0.000 0.976 65 T HN -0.172 nan 8.240 nan 0.000 0.441 66 I N 4.117 124.720 120.570 0.054 0.000 2.389 66 I HA 0.412 4.595 4.170 0.022 0.000 0.288 66 I C -0.517 175.664 176.117 0.106 0.000 0.999 66 I CA -0.831 60.467 61.300 -0.003 0.000 1.129 66 I CB 1.486 39.465 38.000 -0.035 0.000 1.288 66 I HN 0.524 nan 8.210 nan 0.000 0.444 67 L N 6.823 128.037 121.223 -0.015 0.000 2.294 67 L HA 0.514 4.868 4.340 0.022 0.000 0.283 67 L C -0.410 176.516 176.870 0.092 0.000 1.015 67 L CA -0.463 54.338 54.840 -0.065 0.000 0.831 67 L CB 1.441 43.117 42.059 -0.638 0.000 1.217 67 L HN 0.330 nan 8.230 nan 0.000 0.420 68 L N 2.852 124.259 121.223 0.305 0.000 2.275 68 L HA 0.291 4.644 4.340 0.022 0.000 0.288 68 L C 1.491 178.644 176.870 0.473 0.000 1.046 68 L CA -0.344 54.709 54.840 0.356 0.000 0.805 68 L CB 1.827 44.075 42.059 0.316 0.000 1.193 68 L HN 0.707 nan 8.230 nan 0.000 0.426 69 T N -1.610 113.197 114.554 0.422 0.000 2.777 69 T HA -0.062 4.302 4.350 0.022 0.000 0.266 69 T C 0.593 175.360 174.700 0.112 0.000 1.040 69 T CA 0.998 63.210 62.100 0.187 0.000 1.141 69 T CB -0.149 68.801 68.868 0.138 0.000 0.868 69 T HN 0.761 nan 8.240 nan 0.000 0.444 70 H N -0.743 118.344 119.070 0.028 0.000 2.902 70 H HA 0.254 4.823 4.556 0.022 0.000 0.297 70 H C 0.403 175.850 175.328 0.198 0.000 1.406 70 H CA -0.229 55.875 56.048 0.092 0.000 1.134 70 H CB -0.102 29.663 29.762 0.004 0.000 1.833 70 H HN 0.278 nan 8.280 nan 0.000 0.527 71 H N -0.398 118.718 119.070 0.076 0.000 2.539 71 H HA 0.155 4.725 4.556 0.022 0.000 0.267 71 H C -0.513 174.876 175.328 0.103 0.000 0.982 71 H CA -0.125 55.894 56.048 -0.048 0.000 1.146 71 H CB -0.391 29.316 29.762 -0.093 0.000 1.382 71 H HN 0.526 nan 8.280 nan 0.000 0.577 72 H N 2.948 121.743 119.070 -0.458 0.000 2.871 72 H HA -0.002 4.568 4.556 0.023 0.000 0.355 72 H C -1.123 174.237 175.328 0.053 0.000 1.092 72 H CA -1.266 54.677 56.048 -0.175 0.000 1.420 72 H CB 1.038 30.770 29.762 -0.051 0.000 1.400 72 H HN 0.211 nan 8.280 nan 0.000 0.604 73 P HA -0.216 nan 4.420 nan 0.000 0.216 73 P C 0.889 178.278 177.300 0.148 0.000 1.150 73 P CA 1.432 64.579 63.100 0.078 0.000 0.837 73 P CB 0.188 31.929 31.700 0.068 0.000 0.786 74 D N -1.607 118.898 120.400 0.175 0.000 2.350 74 D HA -0.184 4.469 4.640 0.022 0.000 0.216 74 D C 1.442 177.687 176.300 -0.091 0.000 0.968 74 D CA 1.122 55.186 54.000 0.107 0.000 0.894 74 D CB -0.914 39.973 40.800 0.146 0.000 0.909 74 D HN 0.383 nan 8.370 nan 0.000 0.520 75 H N -1.951 117.174 119.070 0.092 0.000 2.927 75 H HA 0.047 4.617 4.556 0.024 0.000 0.255 75 H C 0.657 176.065 175.328 0.134 0.000 0.974 75 H CA 0.128 56.218 56.048 0.070 0.000 1.199 75 H CB 0.521 30.236 29.762 -0.078 0.000 1.447 75 H HN 0.202 nan 8.280 nan 0.000 0.467 76 Y N 1.224 121.584 120.300 0.100 0.000 2.462 76 Y HA 0.257 4.820 4.550 0.022 0.000 0.253 76 Y C 2.285 178.192 175.900 0.012 0.000 1.095 76 Y CA 0.468 58.608 58.100 0.066 0.000 1.283 76 Y CB 0.324 38.826 38.460 0.070 0.000 1.138 76 Y HN 0.063 nan 8.280 nan 0.000 0.522 77 G N 1.236 110.118 108.800 0.137 0.000 2.442 77 G HA2 -0.229 3.744 3.960 0.022 0.000 0.219 77 G HA3 -0.229 3.744 3.960 0.022 0.000 0.219 77 G C 1.290 176.234 174.900 0.073 0.000 1.141 77 G CA 1.200 46.333 45.100 0.055 0.000 0.763 77 G HN 0.434 nan 8.290 nan 0.000 0.554 78 L N 1.612 122.890 121.223 0.092 0.000 2.607 78 L HA 0.090 4.443 4.340 0.022 0.000 0.228 78 L C 2.865 179.855 176.870 0.200 0.000 1.123 78 L CA 0.551 55.456 54.840 0.109 0.000 0.890 78 L CB 0.148 42.277 42.059 0.117 0.000 1.103 78 L HN 0.368 nan 8.230 nan 0.000 0.468 79 S N -0.146 115.595 115.700 0.069 0.000 2.370 79 S HA -0.160 4.323 4.470 0.022 0.000 0.226 79 S C 2.034 176.640 174.600 0.010 0.000 1.033 79 S CA 1.289 59.505 58.200 0.027 0.000 1.011 79 S CB -0.833 62.246 63.200 -0.201 0.000 0.852 79 S HN 0.436 nan 8.310 nan 0.000 0.457 80 G N 0.362 109.140 108.800 -0.037 0.000 2.443 80 G HA2 -0.054 3.919 3.960 0.022 0.000 0.219 80 G HA3 -0.054 3.919 3.960 0.022 0.000 0.219 80 G C 1.127 176.028 174.900 0.001 0.000 1.131 80 G CA 0.637 45.736 45.100 -0.002 0.000 0.775 80 G HN 0.529 nan 8.290 nan 0.000 0.547 81 F N 0.985 120.817 119.950 -0.197 0.000 2.084 81 F HA 0.111 4.651 4.527 0.022 0.000 0.296 81 F C 2.271 177.872 175.800 -0.331 0.000 1.111 81 F CA 1.015 58.783 58.000 -0.387 0.000 1.224 81 F CB -0.397 38.195 39.000 -0.680 0.000 0.991 81 F HN 0.119 nan 8.300 nan 0.000 0.471 82 F N 1.026 120.774 119.950 -0.337 0.000 2.126 82 F HA -0.194 4.347 4.527 0.022 0.000 0.299 82 F C 2.688 178.326 175.800 -0.270 0.000 1.096 82 F CA 1.892 59.680 58.000 -0.353 0.000 1.255 82 F CB -0.766 38.162 39.000 -0.121 0.000 0.997 82 F HN 0.091 nan 8.300 nan 0.000 0.479 83 E N 0.256 120.452 120.200 -0.007 0.000 2.118 83 E HA -0.190 4.173 4.350 0.022 0.000 0.195 83 E C 2.520 179.062 176.600 -0.097 0.000 0.992 83 E CA 1.083 57.455 56.400 -0.046 0.000 0.804 83 E CB -0.504 29.171 29.700 -0.042 0.000 0.741 83 E HN 0.421 nan 8.360 nan 0.000 0.458 84 G N 0.752 109.460 108.800 -0.154 0.000 2.448 84 G HA2 -0.200 3.773 3.960 0.022 0.000 0.219 84 G HA3 -0.200 3.773 3.960 0.022 0.000 0.219 84 G C 1.429 176.212 174.900 -0.194 0.000 1.127 84 G CA 0.466 45.469 45.100 -0.161 0.000 0.766 84 G HN 0.212 nan 8.290 nan 0.000 0.552 85 L N -0.296 120.763 121.223 -0.273 0.000 2.558 85 L HA 0.332 4.685 4.340 0.022 0.000 0.225 85 L C 1.930 178.737 176.870 -0.104 0.000 1.128 85 L CA 0.538 55.246 54.840 -0.221 0.000 0.868 85 L CB 0.250 42.117 42.059 -0.320 0.000 1.006 85 L HN 0.347 nan 8.230 nan 0.000 0.454 86 G N -0.443 108.310 108.800 -0.079 0.000 2.205 86 G HA2 -0.142 3.831 3.960 0.022 0.000 0.180 86 G HA3 -0.142 3.831 3.960 0.022 0.000 0.180 86 G C 0.313 175.201 174.900 -0.020 0.000 1.004 86 G CA -0.240 44.835 45.100 -0.041 0.000 0.670 86 G HN 0.383 nan 8.290 nan 0.000 0.496 87 A N 0.024 122.838 122.820 -0.009 0.000 2.407 87 A HA 0.748 5.081 4.320 0.022 0.000 0.248 87 A C 0.567 178.139 177.584 -0.019 0.000 1.082 87 A CA 0.338 52.382 52.037 0.011 0.000 0.785 87 A CB 0.359 19.391 19.000 0.054 0.000 1.020 87 A HN 0.612 nan 8.150 nan 0.000 0.489 88 R N 1.364 121.854 120.500 -0.018 0.000 2.229 88 R HA 0.496 4.849 4.340 0.022 0.000 0.328 88 R C -1.264 174.964 176.300 -0.120 0.000 1.009 88 R CA -0.190 55.852 56.100 -0.097 0.000 0.864 88 R CB 0.860 31.113 30.300 -0.078 0.000 1.085 88 R HN 0.483 nan 8.270 nan 0.000 0.453 89 V N 6.028 125.815 119.914 -0.211 0.000 2.394 89 V HA 0.407 4.541 4.120 0.022 0.000 0.282 89 V C -0.585 175.357 176.094 -0.254 0.000 1.031 89 V CA -0.437 61.785 62.300 -0.131 0.000 0.881 89 V CB 1.046 32.813 31.823 -0.093 0.000 0.982 89 V HN 0.586 nan 8.190 nan 0.000 0.451 90 F N 4.926 124.914 119.950 0.063 0.000 2.469 90 F HA 0.715 5.254 4.527 0.020 0.000 0.332 90 F C -0.055 175.865 175.800 0.201 0.000 1.103 90 F CA -0.576 57.502 58.000 0.130 0.000 0.979 90 F CB 1.613 40.685 39.000 0.120 0.000 1.137 90 F HN 0.210 nan 8.300 nan 0.000 0.463 91 L N 3.327 124.811 121.223 0.435 0.000 2.482 91 L HA 0.305 4.658 4.340 0.022 0.000 0.263 91 L C -0.760 176.405 176.870 0.492 0.000 0.957 91 L CA -0.755 54.342 54.840 0.428 0.000 0.836 91 L CB 2.011 44.230 42.059 0.266 0.000 1.324 91 L HN 0.627 nan 8.230 nan 0.000 0.406 92 H N 3.636 122.902 119.070 0.327 0.000 2.928 92 H HA -0.026 4.540 4.556 0.018 0.000 0.338 92 H C 0.735 176.184 175.328 0.202 0.000 1.047 92 H CA 1.089 57.252 56.048 0.192 0.000 1.435 92 H CB 1.280 31.112 29.762 0.116 0.000 1.428 92 H HN 0.802 nan 8.280 nan 0.000 0.590 93 E N 3.010 122.841 120.200 -0.615 0.000 2.147 93 E HA -0.310 4.053 4.350 0.022 0.000 0.199 93 E C 1.380 177.917 176.600 -0.106 0.000 1.005 93 E CA 1.707 57.787 56.400 -0.533 0.000 0.810 93 E CB -0.065 29.230 29.700 -0.675 0.000 0.736 93 E HN 0.636 nan 8.360 nan 0.000 0.460 94 E N 0.923 121.149 120.200 0.044 0.000 2.338 94 E HA -0.143 4.220 4.350 0.022 0.000 0.197 94 E C 1.679 178.469 176.600 0.317 0.000 1.007 94 E CA 0.800 57.326 56.400 0.209 0.000 0.849 94 E CB 0.103 29.959 29.700 0.259 0.000 0.774 94 E HN 0.290 nan 8.360 nan 0.000 0.506 95 E N -0.567 119.874 120.200 0.402 0.000 2.216 95 E HA -0.109 4.254 4.350 0.022 0.000 0.192 95 E C 1.523 178.303 176.600 0.299 0.000 0.988 95 E CA 0.379 56.965 56.400 0.310 0.000 0.834 95 E CB -0.223 29.673 29.700 0.328 0.000 0.772 95 E HN 0.354 nan 8.360 nan 0.000 0.479 96 F N 1.480 121.512 119.950 0.137 0.000 2.095 96 F HA -0.155 4.388 4.527 0.026 0.000 0.298 96 F C 2.340 178.262 175.800 0.204 0.000 1.104 96 F CA 1.400 59.518 58.000 0.196 0.000 1.232 96 F CB -0.590 38.477 39.000 0.111 0.000 0.987 96 F HN -0.018 nan 8.300 nan 0.000 0.475 97 A N -0.979 122.040 122.820 0.330 0.000 2.251 97 A HA 0.165 4.498 4.320 0.022 0.000 0.209 97 A C 1.771 179.513 177.584 0.263 0.000 1.187 97 A CA 0.179 52.370 52.037 0.255 0.000 0.823 97 A CB -0.201 18.928 19.000 0.214 0.000 0.846 97 A HN 0.303 nan 8.150 nan 0.000 0.486 98 R N -1.930 118.656 120.500 0.144 0.000 2.151 98 R HA 0.267 4.621 4.340 0.022 0.000 0.121 98 R C 2.230 178.202 176.300 -0.546 0.000 1.786 98 R CA 0.238 56.301 56.100 -0.061 0.000 1.534 98 R CB -0.715 29.605 30.300 0.033 0.000 1.290 98 R HN 0.204 nan 8.270 nan 0.000 0.464 99 G N 0.601 108.836 108.800 -0.940 0.000 2.440 99 G HA2 -0.337 3.636 3.960 0.022 0.000 0.218 99 G HA3 -0.337 3.636 3.960 0.022 0.000 0.218 99 G C 1.256 175.733 174.900 -0.705 0.000 1.154 99 G CA 1.604 45.717 45.100 -1.645 0.000 0.767 99 G HN 0.416 nan 8.290 nan 0.000 0.552 100 H N 0.568 119.436 119.070 -0.336 0.000 2.321 100 H HA 0.021 4.590 4.556 0.021 0.000 0.300 100 H C 2.549 177.885 175.328 0.014 0.000 1.087 100 H CA 1.865 57.883 56.048 -0.050 0.000 1.319 100 H CB -0.253 29.455 29.762 -0.090 0.000 1.379 100 H HN 0.298 nan 8.280 nan 0.000 0.501 101 R N -0.914 119.523 120.500 -0.106 0.000 2.105 101 R HA -0.172 4.181 4.340 0.022 0.000 0.239 101 R C 2.164 178.433 176.300 -0.050 0.000 1.135 101 R CA 1.538 57.593 56.100 -0.075 0.000 0.967 101 R CB -0.587 29.782 30.300 0.114 0.000 0.861 101 R HN 0.416 nan 8.270 nan 0.000 0.442 102 F N -0.206 119.597 119.950 -0.245 0.000 2.120 102 F HA -0.256 4.284 4.527 0.022 0.000 0.300 102 F C 1.356 176.936 175.800 -0.366 0.000 1.095 102 F CA 1.897 59.681 58.000 -0.360 0.000 1.249 102 F CB -0.290 38.157 39.000 -0.920 0.000 0.995 102 F HN 0.094 nan 8.300 nan 0.000 0.480 103 W N -0.151 121.103 121.300 -0.076 0.000 2.443 103 W HA -0.027 4.646 4.660 0.022 0.000 0.296 103 W C 2.477 178.917 176.519 -0.130 0.000 1.202 103 W CA 0.082 57.377 57.345 -0.083 0.000 1.312 103 W CB -0.329 29.188 29.460 0.095 0.000 1.120 103 W HN -0.321 nan 8.180 nan 0.000 0.536 104 R N 0.784 121.294 120.500 0.017 0.000 2.090 104 R HA -0.015 4.338 4.340 0.022 0.000 0.228 104 R C -0.048 176.203 176.300 -0.081 0.000 1.110 104 R CA 1.047 57.104 56.100 -0.072 0.000 0.973 104 R CB -0.602 29.553 30.300 -0.242 0.000 0.869 104 R HN 0.293 nan 8.270 nan 0.000 0.440 105 E N 0.261 120.385 120.200 -0.128 0.000 2.489 105 E HA 0.182 4.546 4.350 0.022 0.000 0.232 105 E C -2.092 174.388 176.600 -0.200 0.000 0.990 105 E CA -1.628 54.687 56.400 -0.142 0.000 0.768 105 E CB 1.515 31.122 29.700 -0.155 0.000 1.270 105 E HN -0.056 nan 8.360 nan 0.000 0.423 106 P HA -0.202 nan 4.420 nan 0.000 0.220 106 P C 1.042 178.214 177.300 -0.214 0.000 1.144 106 P CA 1.228 64.180 63.100 -0.248 0.000 0.800 106 P CB 0.306 31.928 31.700 -0.129 0.000 0.772 107 E N -1.088 119.018 120.200 -0.157 0.000 2.481 107 E HA 0.371 4.735 4.350 0.022 0.000 0.198 107 E C 1.860 178.360 176.600 -0.167 0.000 1.027 107 E CA 0.588 56.915 56.400 -0.121 0.000 0.900 107 E CB -0.927 28.730 29.700 -0.073 0.000 0.993 107 E HN 0.218 nan 8.360 nan 0.000 0.482 108 A N -0.210 122.457 122.820 -0.255 0.000 1.898 108 A HA 0.212 4.545 4.320 0.022 0.000 0.216 108 A C 1.562 178.813 177.584 -0.555 0.000 1.181 108 A CA 1.444 53.211 52.037 -0.451 0.000 0.620 108 A CB -0.283 18.347 19.000 -0.616 0.000 0.819 108 A HN 0.481 nan 8.150 nan 0.000 0.442 109 F N -1.550 118.370 119.950 -0.049 0.000 2.688 109 F HA 0.452 4.991 4.527 0.020 0.000 0.310 109 F C 2.115 177.853 175.800 -0.103 0.000 1.098 109 F CA -0.309 57.697 58.000 0.010 0.000 1.228 109 F CB -0.159 38.958 39.000 0.196 0.000 1.042 109 F HN 0.214 nan 8.300 nan 0.000 0.557 110 A N 0.939 123.712 122.820 -0.079 0.000 1.851 110 A HA -0.189 4.144 4.320 0.022 0.000 0.216 110 A C 2.275 179.590 177.584 -0.449 0.000 1.195 110 A CA 2.526 54.371 52.037 -0.319 0.000 0.622 110 A CB -1.145 17.772 19.000 -0.139 0.000 0.831 110 A HN 0.365 nan 8.150 nan 0.000 0.444 111 E N -0.510 119.627 120.200 -0.106 0.000 2.077 111 E HA 0.027 4.391 4.350 0.022 0.000 0.193 111 E C 2.315 178.949 176.600 0.056 0.000 0.989 111 E CA 2.109 58.534 56.400 0.042 0.000 0.800 111 E CB -1.185 28.565 29.700 0.084 0.000 0.746 111 E HN 1.055 nan 8.360 nan 0.000 0.452 112 A N 0.743 123.595 122.820 0.053 0.000 1.933 112 A HA -0.066 4.267 4.320 0.022 0.000 0.218 112 A C 2.713 180.345 177.584 0.079 0.000 1.175 112 A CA 2.084 54.184 52.037 0.105 0.000 0.628 112 A CB -0.490 18.607 19.000 0.163 0.000 0.814 112 A HN 0.424 nan 8.150 nan 0.000 0.444 113 S N -0.813 114.869 115.700 -0.031 0.000 2.359 113 S HA -0.231 4.252 4.470 0.022 0.000 0.224 113 S C 1.671 176.398 174.600 0.212 0.000 1.035 113 S CA 1.527 59.691 58.200 -0.060 0.000 1.018 113 S CB -0.587 62.434 63.200 -0.299 0.000 0.876 113 S HN 0.823 nan 8.310 nan 0.000 0.448 114 W N 1.520 123.013 121.300 0.322 0.000 2.409 114 W HA -0.083 4.592 4.660 0.024 0.000 0.299 114 W C 3.153 179.823 176.519 0.252 0.000 1.203 114 W CA 0.483 58.015 57.345 0.312 0.000 1.298 114 W CB -0.514 29.045 29.460 0.164 0.000 1.127 114 W HN 0.252 nan 8.180 nan 0.000 0.528 115 R N 0.884 121.615 120.500 0.384 0.000 2.105 115 R HA -0.154 4.200 4.340 0.022 0.000 0.239 115 R C 1.750 178.210 176.300 0.267 0.000 1.135 115 R CA 1.754 58.011 56.100 0.263 0.000 0.967 115 R CB -1.478 28.937 30.300 0.191 0.000 0.861 115 R HN 0.293 nan 8.270 nan 0.000 0.442 116 L N -0.534 120.841 121.223 0.253 0.000 2.042 116 L HA 0.007 4.360 4.340 0.022 0.000 0.210 116 L C 2.305 179.395 176.870 0.366 0.000 1.076 116 L CA 1.787 56.795 54.840 0.281 0.000 0.749 116 L CB -0.575 41.540 42.059 0.094 0.000 0.893 116 L HN 0.412 nan 8.230 nan 0.000 0.432 117 F N -1.019 119.078 119.950 0.245 0.000 2.075 117 F HA -0.210 4.331 4.527 0.024 0.000 0.297 117 F C 2.561 178.393 175.800 0.054 0.000 1.113 117 F CA 2.056 60.016 58.000 -0.066 0.000 1.218 117 F CB -1.327 37.562 39.000 -0.184 0.000 0.984 117 F HN 0.126 nan 8.300 nan 0.000 0.472 118 L N -0.598 120.792 121.223 0.279 0.000 2.056 118 L HA -0.173 4.180 4.340 0.022 0.000 0.207 118 L C 1.974 178.922 176.870 0.129 0.000 1.078 118 L CA 2.549 57.476 54.840 0.145 0.000 0.749 118 L CB -1.520 40.609 42.059 0.117 0.000 0.901 118 L HN 0.073 nan 8.230 nan 0.000 0.433 119 D N -1.487 118.998 120.400 0.142 0.000 2.219 119 D HA -0.114 4.539 4.640 0.022 0.000 0.205 119 D C 1.465 177.780 176.300 0.026 0.000 0.970 119 D CA 1.193 55.190 54.000 -0.005 0.000 0.851 119 D CB -0.247 40.533 40.800 -0.032 0.000 0.943 119 D HN 0.747 nan 8.370 nan 0.000 0.488 120 H N -0.806 118.508 119.070 0.406 0.000 2.524 120 H HA 0.327 4.896 4.556 0.022 0.000 0.299 120 H C 1.224 176.835 175.328 0.472 0.000 1.074 120 H CA 0.498 56.851 56.048 0.508 0.000 1.115 120 H CB 0.519 30.646 29.762 0.609 0.000 1.522 120 H HN 0.141 nan 8.280 nan 0.000 0.543 121 G N 1.364 110.375 108.800 0.353 0.000 2.141 121 G HA2 -0.276 3.697 3.960 0.022 0.000 0.242 121 G HA3 -0.276 3.697 3.960 0.022 0.000 0.242 121 G C 0.392 175.350 174.900 0.097 0.000 0.982 121 G CA 0.315 45.568 45.100 0.256 0.000 0.662 121 G HN 0.341 nan 8.290 nan 0.000 0.527 122 T N 3.623 118.158 114.554 -0.032 0.000 2.799 122 T HA 0.474 4.837 4.350 0.022 0.000 0.296 122 T C -1.240 173.168 174.700 -0.487 0.000 0.947 122 T CA -0.055 61.708 62.100 -0.561 0.000 1.141 122 T CB 1.736 70.306 68.868 -0.497 0.000 0.891 122 T HN 0.362 nan 8.240 nan 0.000 0.533 123 P HA 0.293 nan 4.420 nan 0.000 0.276 123 P C 0.223 177.314 177.300 -0.349 0.000 1.252 123 P CA -0.628 62.257 63.100 -0.359 0.000 0.802 123 P CB 0.864 32.397 31.700 -0.278 0.000 1.035 133 T N -2.336 112.253 114.554 0.059 0.000 2.915 133 T HA -0.057 4.307 4.350 0.022 0.000 0.269 133 T C 1.750 176.567 174.700 0.195 0.000 1.071 133 T CA 1.367 63.537 62.100 0.117 0.000 1.132 133 T CB -0.088 68.850 68.868 0.117 0.000 0.878 133 T HN 0.166 nan 8.240 nan 0.000 0.479 134 V N 2.222 122.270 119.914 0.224 0.000 2.358 134 V HA -0.040 4.093 4.120 0.022 0.000 0.246 134 V C 3.389 179.658 176.094 0.292 0.000 1.047 134 V CA 2.238 64.728 62.300 0.317 0.000 1.035 134 V CB -1.512 30.560 31.823 0.414 0.000 0.658 134 V HN 0.789 nan 8.190 nan 0.000 0.452 135 E N 0.670 120.999 120.200 0.215 0.000 2.077 135 E HA -0.303 4.060 4.350 0.022 0.000 0.193 135 E C 2.323 179.006 176.600 0.139 0.000 0.989 135 E CA 2.294 58.790 56.400 0.160 0.000 0.800 135 E CB -0.883 28.880 29.700 0.105 0.000 0.746 135 E HN 0.718 nan 8.360 nan 0.000 0.452 136 K N 0.276 120.754 120.400 0.130 0.000 2.097 136 K HA -0.094 4.239 4.320 0.022 0.000 0.206 136 K C 2.563 179.248 176.600 0.142 0.000 1.049 136 K CA 1.959 58.310 56.287 0.107 0.000 0.933 136 K CB -1.414 31.139 32.500 0.088 0.000 0.717 136 K HN 0.466 nan 8.250 nan 0.000 0.442 137 T N 0.311 115.005 114.554 0.235 0.000 2.701 137 T HA -0.100 4.263 4.350 0.022 0.000 0.263 137 T C 2.162 176.990 174.700 0.213 0.000 1.040 137 T CA 1.245 63.528 62.100 0.305 0.000 1.147 137 T CB -0.191 68.955 68.868 0.464 0.000 0.865 137 T HN 0.513 nan 8.240 nan 0.000 0.426 138 R N 0.990 121.662 120.500 0.286 0.000 2.117 138 R HA -0.117 4.236 4.340 0.022 0.000 0.243 138 R C 2.900 179.218 176.300 0.030 0.000 1.143 138 R CA 1.735 57.971 56.100 0.227 0.000 0.968 138 R CB -0.476 29.981 30.300 0.261 0.000 0.863 138 R HN 0.612 nan 8.270 nan 0.000 0.444 139 E N 1.383 121.598 120.200 0.025 0.000 2.268 139 E HA -0.156 4.207 4.350 0.022 0.000 0.195 139 E C 1.744 178.277 176.600 -0.110 0.000 0.995 139 E CA 1.123 57.497 56.400 -0.043 0.000 0.836 139 E CB -0.439 29.259 29.700 -0.003 0.000 0.763 139 E HN 0.479 nan 8.360 nan 0.000 0.491 140 R N -0.714 119.746 120.500 -0.066 0.000 2.317 140 R HA 0.236 4.589 4.340 0.022 0.000 0.208 140 R C -0.034 176.202 176.300 -0.108 0.000 0.914 140 R CA 0.020 56.090 56.100 -0.050 0.000 1.060 140 R CB 0.750 31.070 30.300 0.033 0.000 1.015 140 R HN 0.254 nan 8.270 nan 0.000 0.498 141 V N 2.278 122.045 119.914 -0.245 0.000 2.398 141 V HA 0.179 4.313 4.120 0.022 0.000 0.286 141 V C -0.151 175.720 176.094 -0.372 0.000 1.026 141 V CA -0.670 61.456 62.300 -0.290 0.000 0.868 141 V CB 1.539 33.017 31.823 -0.575 0.000 0.982 141 V HN 0.247 nan 8.190 nan 0.000 0.443 142 H N 4.844 123.853 119.070 -0.102 0.000 2.697 142 H HA 0.311 4.880 4.556 0.022 0.000 0.270 142 H C -2.616 172.651 175.328 -0.102 0.000 1.188 142 H CA -1.964 54.044 56.048 -0.065 0.000 1.322 142 H CB 1.477 31.212 29.762 -0.047 0.000 1.405 142 H HN 0.436 nan 8.280 nan 0.000 0.502 143 P HA 0.056 nan 4.420 nan 0.000 0.271 143 P C -2.412 174.899 177.300 0.018 0.000 1.216 143 P CA -1.316 61.812 63.100 0.046 0.000 0.776 143 P CB 0.397 32.252 31.700 0.259 0.000 0.881 144 P HA 0.110 nan 4.420 nan 0.000 0.275 144 P C 0.168 177.522 177.300 0.090 0.000 1.228 144 P CA 0.053 63.143 63.100 -0.016 0.000 0.786 144 P CB 0.997 32.631 31.700 -0.111 0.000 0.927 145 Q N 1.129 120.958 119.800 0.047 0.000 2.165 145 Q HA 0.072 4.425 4.340 0.022 0.000 0.197 145 Q C 0.386 176.425 176.000 0.065 0.000 0.952 145 Q CA 1.478 57.320 55.803 0.065 0.000 0.848 145 Q CB 0.040 28.799 28.738 0.036 0.000 0.931 145 Q HN 0.468 nan 8.270 nan 0.000 0.470 146 N N 0.946 119.657 118.700 0.018 0.000 2.696 146 N HA 0.235 4.988 4.740 0.022 0.000 0.308 146 N C -2.688 172.803 175.510 -0.032 0.000 1.915 146 N CA -0.900 52.158 53.050 0.013 0.000 0.906 146 N CB 1.056 39.542 38.487 -0.001 0.000 1.284 146 N HN 0.167 nan 8.380 nan 0.000 0.488 147 P HA 0.150 nan 4.420 nan 0.000 0.271 147 P C -0.046 177.306 177.300 0.087 0.000 1.218 147 P CA -0.176 62.866 63.100 -0.096 0.000 0.780 147 P CB 1.448 32.972 31.700 -0.294 0.000 0.901 148 L N 4.492 125.684 121.223 -0.052 0.000 2.275 148 L HA 0.356 4.709 4.340 0.022 0.000 0.288 148 L C -1.937 175.041 176.870 0.181 0.000 1.046 148 L CA -2.270 52.554 54.840 -0.027 0.000 0.805 148 L CB 1.412 43.250 42.059 -0.368 0.000 1.193 148 L HN 0.218 nan 8.230 nan 0.000 0.426 149 P HA 0.157 nan 4.420 nan 0.000 0.276 149 P C -0.739 176.536 177.300 -0.041 0.000 1.243 149 P CA -0.091 62.872 63.100 -0.228 0.000 0.768 149 P CB 0.752 32.007 31.700 -0.741 0.000 0.856 150 L N 3.825 125.072 121.223 0.039 0.000 2.399 150 L HA 0.487 4.840 4.340 0.022 0.000 0.266 150 L C 1.204 177.959 176.870 -0.191 0.000 1.114 150 L CA -0.591 54.282 54.840 0.056 0.000 0.804 150 L CB 0.732 42.932 42.059 0.234 0.000 1.146 150 L HN 0.344 nan 8.230 nan 0.000 0.451 151 R N 0.368 120.821 120.500 -0.078 0.000 2.740 151 R HA 0.237 4.591 4.340 0.022 0.000 0.282 151 R C -1.152 175.188 176.300 0.066 0.000 0.969 151 R CA -0.858 55.172 56.100 -0.115 0.000 0.918 151 R CB 1.724 31.968 30.300 -0.092 0.000 1.175 151 R HN 0.549 nan 8.270 nan 0.000 0.464 152 D N 1.218 121.702 120.400 0.140 0.000 2.488 152 D HA 0.138 4.792 4.640 0.022 0.000 0.238 152 D C 0.980 177.351 176.300 0.118 0.000 1.138 152 D CA 2.252 56.373 54.000 0.202 0.000 0.873 152 D CB 0.704 41.686 40.800 0.302 0.000 1.183 152 D HN 0.702 nan 8.370 nan 0.000 0.458 153 G N 2.764 111.628 108.800 0.107 0.000 2.179 153 G HA2 -0.312 3.662 3.960 0.022 0.000 0.260 153 G HA3 -0.312 3.662 3.960 0.022 0.000 0.260 153 G C 0.283 175.221 174.900 0.063 0.000 0.977 153 G CA 0.634 45.781 45.100 0.079 0.000 0.641 153 G HN 0.790 nan 8.290 nan 0.000 0.533 154 E N 0.277 120.515 120.200 0.062 0.000 2.390 154 E HA 0.631 4.995 4.350 0.022 0.000 0.261 154 E C 0.178 176.807 176.600 0.049 0.000 1.076 154 E CA -0.190 56.238 56.400 0.046 0.000 0.905 154 E CB 1.207 30.930 29.700 0.038 0.000 0.984 154 E HN 1.096 nan 8.360 nan 0.000 0.427 155 A N 3.987 126.823 122.820 0.028 0.000 2.303 155 A HA 0.523 4.856 4.320 0.022 0.000 0.320 155 A C -0.812 176.766 177.584 -0.010 0.000 1.192 155 A CA -0.863 51.185 52.037 0.019 0.000 0.821 155 A CB 0.519 19.526 19.000 0.011 0.000 1.188 155 A HN 0.591 nan 8.150 nan 0.000 0.492 156 L N 1.767 122.976 121.223 -0.022 0.000 2.322 156 L HA 0.504 4.858 4.340 0.022 0.000 0.281 156 L C -0.407 176.420 176.870 -0.072 0.000 1.014 156 L CA -0.649 54.141 54.840 -0.083 0.000 0.815 156 L CB 1.961 43.927 42.059 -0.155 0.000 1.247 156 L HN 0.651 nan 8.230 nan 0.000 0.421 157 E N 2.551 122.707 120.200 -0.074 0.000 2.046 157 E HA 0.421 4.784 4.350 0.022 0.000 0.279 157 E C -1.153 175.403 176.600 -0.072 0.000 0.989 157 E CA -0.081 56.285 56.400 -0.058 0.000 0.798 157 E CB 1.446 31.123 29.700 -0.038 0.000 1.086 157 E HN 0.193 nan 8.360 nan 0.000 0.399 158 V N 2.259 122.127 119.914 -0.076 0.000 2.482 158 V HA 0.539 4.672 4.120 0.022 0.000 0.295 158 V C 0.247 176.308 176.094 -0.056 0.000 1.026 158 V CA -0.627 61.624 62.300 -0.082 0.000 0.856 158 V CB 1.438 33.184 31.823 -0.130 0.000 1.001 158 V HN 0.793 nan 8.190 nan 0.000 0.424 159 A N 3.877 126.675 122.820 -0.037 0.000 2.745 159 A HA 0.057 4.390 4.320 0.022 0.000 0.296 159 A C 1.801 179.373 177.584 -0.020 0.000 1.500 159 A CA 1.422 53.447 52.037 -0.020 0.000 0.766 159 A CB -1.496 17.496 19.000 -0.014 0.000 1.030 159 A HN 2.691 nan 8.150 nan 0.000 0.489 160 G N -2.127 106.659 108.800 -0.023 0.000 2.205 160 G HA2 -0.292 3.681 3.960 0.022 0.000 0.261 160 G HA3 -0.292 3.681 3.960 0.022 0.000 0.261 160 G C 0.200 175.082 174.900 -0.030 0.000 0.980 160 G CA 1.307 46.394 45.100 -0.022 0.000 0.632 160 G HN 1.154 nan 8.290 nan 0.000 0.533 161 K N -0.376 120.001 120.400 -0.038 0.000 2.166 161 K HA 0.685 5.018 4.320 0.022 0.000 0.245 161 K C 0.122 176.693 176.600 -0.049 0.000 0.967 161 K CA -0.898 55.362 56.287 -0.046 0.000 0.863 161 K CB 1.457 33.928 32.500 -0.049 0.000 1.107 161 K HN 0.135 nan 8.250 nan 0.000 0.436 162 R N 2.214 122.682 120.500 -0.052 0.000 2.360 162 R HA 0.328 4.681 4.340 0.022 0.000 0.318 162 R C -1.526 174.748 176.300 -0.043 0.000 0.950 162 R CA -0.628 55.444 56.100 -0.047 0.000 0.837 162 R CB 0.473 30.746 30.300 -0.045 0.000 1.165 162 R HN 0.318 nan 8.270 nan 0.000 0.458 163 L N 3.896 125.111 121.223 -0.013 0.000 2.313 163 L HA 0.505 4.859 4.340 0.022 0.000 0.283 163 L C -0.192 176.737 176.870 0.098 0.000 1.013 163 L CA -0.602 54.267 54.840 0.049 0.000 0.816 163 L CB 1.516 43.621 42.059 0.076 0.000 1.236 163 L HN 0.436 nan 8.230 nan 0.000 0.419 164 R N 2.116 122.691 120.500 0.124 0.000 2.254 164 R HA 0.556 4.909 4.340 0.022 0.000 0.318 164 R C -1.208 175.188 176.300 0.159 0.000 1.031 164 R CA -0.447 55.735 56.100 0.138 0.000 0.905 164 R CB 0.971 31.365 30.300 0.156 0.000 1.050 164 R HN 0.404 nan 8.270 nan 0.000 0.456 165 V N 7.205 127.191 119.914 0.119 0.000 2.439 165 V HA 0.195 4.329 4.120 0.022 0.000 0.271 165 V C 0.075 176.179 176.094 0.017 0.000 1.040 165 V CA -0.190 62.125 62.300 0.026 0.000 1.002 165 V CB 0.516 32.389 31.823 0.084 0.000 1.000 165 V HN 0.596 nan 8.190 nan 0.000 0.477 166 L N 5.185 126.367 121.223 -0.068 0.000 2.295 166 L HA 0.373 4.726 4.340 0.022 0.000 0.281 166 L C -0.469 176.399 176.870 -0.004 0.000 1.018 166 L CA -0.425 54.404 54.840 -0.018 0.000 0.841 166 L CB 1.027 43.049 42.059 -0.061 0.000 1.218 166 L HN 0.692 nan 8.230 nan 0.000 0.424 167 W N 5.101 126.309 121.300 -0.153 0.000 2.469 167 W HA 0.212 4.875 4.660 0.005 0.000 0.321 167 W C 0.235 176.653 176.519 -0.168 0.000 1.415 167 W CA -0.417 56.769 57.345 -0.266 0.000 1.308 167 W CB 0.574 29.871 29.460 -0.270 0.000 1.368 167 W HN 0.502 nan 8.180 nan 0.000 0.546 168 T N 6.370 120.787 114.554 -0.227 0.000 3.410 168 T HA 0.296 4.660 4.350 0.022 0.000 0.328 168 T C -2.513 172.007 174.700 -0.300 0.000 1.567 168 T CA -1.711 60.214 62.100 -0.292 0.000 1.626 168 T CB 0.733 69.534 68.868 -0.113 0.000 0.939 168 T HN 0.233 nan 8.240 nan 0.000 0.656 169 P HA 0.523 nan 4.420 nan 0.000 0.272 169 P C 0.905 178.127 177.300 -0.130 0.000 1.230 169 P CA 0.638 63.558 63.100 -0.300 0.000 0.788 169 P CB 1.215 32.612 31.700 -0.505 0.000 0.949 170 G N 0.909 109.728 108.800 0.032 0.000 3.145 170 G HA2 -0.226 3.747 3.960 0.022 0.000 0.195 170 G HA3 -0.226 3.747 3.960 0.022 0.000 0.195 170 G C 1.112 176.097 174.900 0.141 0.000 2.278 170 G CA 0.443 45.627 45.100 0.141 0.000 1.441 170 G HN 0.606 nan 8.290 nan 0.000 0.452 171 H N 1.978 121.106 119.070 0.097 0.000 2.353 171 H HA 0.535 5.104 4.556 0.021 0.000 0.300 171 H C 1.087 176.479 175.328 0.107 0.000 1.090 171 H CA 2.985 59.035 56.048 0.002 0.000 1.327 171 H CB -0.062 29.616 29.762 -0.142 0.000 1.383 171 H HN 0.954 nan 8.280 nan 0.000 0.508 172 A N -0.937 121.935 122.820 0.086 0.000 2.587 172 A HA 0.270 4.603 4.320 0.022 0.000 0.293 172 A C 0.280 178.037 177.584 0.288 0.000 1.087 172 A CA -0.193 51.970 52.037 0.210 0.000 0.692 172 A CB 1.037 20.138 19.000 0.168 0.000 1.291 172 A HN 0.321 nan 8.150 nan 0.000 0.407 173 D N 1.381 121.986 120.400 0.342 0.000 2.097 173 D HA -0.094 4.559 4.640 0.022 0.000 0.195 173 D C 1.331 177.939 176.300 0.513 0.000 0.989 173 D CA 2.122 56.333 54.000 0.352 0.000 0.827 173 D CB 0.060 41.050 40.800 0.315 0.000 0.966 173 D HN 0.682 nan 8.370 nan 0.000 0.456 174 G N 0.222 109.311 108.800 0.481 0.000 4.125 174 G HA2 -0.026 3.948 3.960 0.022 0.000 0.301 174 G HA3 -0.026 3.948 3.960 0.022 0.000 0.301 174 G C 0.067 175.195 174.900 0.381 0.000 1.273 174 G CA -0.366 45.038 45.100 0.508 0.000 1.095 174 G HN 0.201 nan 8.290 nan 0.000 0.582 175 H N 1.107 120.325 119.070 0.247 0.000 2.886 175 H HA 0.485 5.054 4.556 0.020 0.000 0.329 175 H C -0.488 174.867 175.328 0.045 0.000 1.044 175 H CA 0.437 56.556 56.048 0.118 0.000 1.456 175 H CB 1.464 31.219 29.762 -0.011 0.000 1.464 175 H HN 0.224 nan 8.280 nan 0.000 0.573 176 A N 4.248 126.836 122.820 -0.386 0.000 2.356 176 A HA 0.656 4.989 4.320 0.022 0.000 0.310 176 A C -0.697 176.525 177.584 -0.603 0.000 1.075 176 A CA -0.201 51.613 52.037 -0.372 0.000 0.746 176 A CB 1.128 19.926 19.000 -0.337 0.000 1.221 176 A HN 0.851 nan 8.150 nan 0.000 0.443 177 A N 1.235 123.822 122.820 -0.387 0.000 2.282 177 A HA 0.844 5.178 4.320 0.022 0.000 0.319 177 A C -1.024 176.262 177.584 -0.497 0.000 1.121 177 A CA -0.319 51.543 52.037 -0.291 0.000 0.836 177 A CB 0.277 19.236 19.000 -0.069 0.000 1.146 177 A HN 0.747 nan 8.150 nan 0.000 0.494 178 F N 0.653 120.646 119.950 0.071 0.000 2.460 178 F HA 0.412 4.954 4.527 0.025 0.000 0.341 178 F C -0.667 175.213 175.800 0.133 0.000 1.130 178 F CA -0.260 57.789 58.000 0.082 0.000 0.962 178 F CB 1.510 40.537 39.000 0.045 0.000 1.171 178 F HN 0.546 nan 8.300 nan 0.000 0.436 179 Y N 4.340 124.709 120.300 0.115 0.000 2.328 179 Y HA 0.610 5.174 4.550 0.022 0.000 0.337 179 Y C -1.217 174.710 175.900 0.045 0.000 0.966 179 Y CA -1.813 56.316 58.100 0.048 0.000 1.136 179 Y CB 1.095 39.559 38.460 0.007 0.000 1.170 179 Y HN 0.445 nan 8.280 nan 0.000 0.470 180 L N 7.023 128.077 121.223 -0.281 0.000 2.302 180 L HA 0.266 4.619 4.340 0.022 0.000 0.285 180 L C 1.196 177.655 176.870 -0.685 0.000 1.090 180 L CA 0.451 55.087 54.840 -0.339 0.000 0.866 180 L CB 0.555 42.516 42.059 -0.163 0.000 1.244 180 L HN 0.710 nan 8.230 nan 0.000 0.435 181 E N 1.299 121.111 120.200 -0.648 0.000 2.077 181 E HA -0.238 4.125 4.350 0.022 0.000 0.193 181 E C 1.511 177.908 176.600 -0.339 0.000 0.989 181 E CA 1.234 57.243 56.400 -0.652 0.000 0.800 181 E CB 0.278 29.814 29.700 -0.273 0.000 0.746 181 E HN 0.731 nan 8.360 nan 0.000 0.452 182 E N 0.880 120.951 120.200 -0.215 0.000 2.051 182 E HA -0.223 4.141 4.350 0.022 0.000 0.192 182 E C 1.603 178.134 176.600 -0.115 0.000 0.991 182 E CA 1.229 57.554 56.400 -0.125 0.000 0.799 182 E CB 0.184 29.831 29.700 -0.088 0.000 0.748 182 E HN 0.133 nan 8.360 nan 0.000 0.449 183 E N -0.866 119.252 120.200 -0.137 0.000 2.285 183 E HA 0.061 4.425 4.350 0.022 0.000 0.194 183 E C 1.111 177.661 176.600 -0.083 0.000 0.997 183 E CA 0.735 57.081 56.400 -0.091 0.000 0.845 183 E CB 0.204 29.860 29.700 -0.073 0.000 0.782 183 E HN 0.437 nan 8.360 nan 0.000 0.491 184 G N 0.383 109.087 108.800 -0.161 0.000 2.176 184 G HA2 -0.262 3.711 3.960 0.022 0.000 0.252 184 G HA3 -0.262 3.711 3.960 0.022 0.000 0.252 184 G C -0.015 174.935 174.900 0.084 0.000 1.024 184 G CA 0.249 45.332 45.100 -0.028 0.000 0.755 184 G HN 0.178 nan 8.290 nan 0.000 0.507 185 V N 0.880 120.783 119.914 -0.019 0.000 2.370 185 V HA 0.632 4.765 4.120 0.022 0.000 0.279 185 V C 0.312 176.499 176.094 0.154 0.000 1.029 185 V CA -0.764 61.556 62.300 0.032 0.000 0.870 185 V CB 1.565 33.416 31.823 0.048 0.000 0.984 185 V HN 0.438 nan 8.190 nan 0.000 0.451 186 L N 7.143 128.449 121.223 0.139 0.000 2.272 186 L HA 0.537 4.890 4.340 0.022 0.000 0.289 186 L C -0.428 176.467 176.870 0.042 0.000 1.032 186 L CA 0.074 55.021 54.840 0.179 0.000 0.810 186 L CB 1.171 43.246 42.059 0.027 0.000 1.205 186 L HN 0.533 nan 8.230 nan 0.000 0.422 187 L N 6.639 127.915 121.223 0.089 0.000 2.302 187 L HA 0.403 4.756 4.340 0.022 0.000 0.285 187 L C 1.223 178.155 176.870 0.105 0.000 1.090 187 L CA -0.176 54.677 54.840 0.023 0.000 0.866 187 L CB 0.921 43.001 42.059 0.036 0.000 1.244 187 L HN 0.888 nan 8.230 nan 0.000 0.435 188 A N 2.529 125.397 122.820 0.080 0.000 2.169 188 A HA 0.357 4.691 4.320 0.022 0.000 0.212 188 A C 1.559 179.259 177.584 0.194 0.000 1.153 188 A CA 0.684 52.776 52.037 0.091 0.000 0.756 188 A CB -0.283 18.740 19.000 0.038 0.000 0.813 188 A HN 0.892 nan 8.150 nan 0.000 0.471 189 G N 0.098 109.048 108.800 0.250 0.000 2.596 189 G HA2 -0.336 3.637 3.960 0.022 0.000 0.295 189 G HA3 -0.336 3.637 3.960 0.022 0.000 0.295 189 G C 0.050 175.109 174.900 0.264 0.000 1.240 189 G CA 0.522 45.822 45.100 0.333 0.000 0.985 189 G HN 0.342 nan 8.290 nan 0.000 0.555 190 D N 1.353 121.853 120.400 0.168 0.000 2.427 190 D HA 0.525 5.178 4.640 0.022 0.000 0.224 190 D C 1.859 177.859 176.300 -0.500 0.000 1.157 190 D CA 0.894 54.746 54.000 -0.247 0.000 0.828 190 D CB 0.058 40.477 40.800 -0.635 0.000 0.974 190 D HN 0.731 nan 8.370 nan 0.000 0.498 191 A N -0.123 122.449 122.820 -0.413 0.000 2.066 191 A HA 0.140 4.474 4.320 0.022 0.000 0.218 191 A C 0.662 178.150 177.584 -0.160 0.000 1.157 191 A CA 0.668 52.486 52.037 -0.366 0.000 0.670 191 A CB 0.189 19.015 19.000 -0.290 0.000 0.804 191 A HN 0.231 nan 8.150 nan 0.000 0.453 192 L N -0.856 120.327 121.223 -0.067 0.000 2.513 192 L HA 0.625 4.979 4.340 0.022 0.000 0.261 192 L C -1.317 175.588 176.870 0.058 0.000 0.945 192 L CA -0.118 54.713 54.840 -0.015 0.000 0.848 192 L CB 1.977 44.003 42.059 -0.056 0.000 1.334 192 L HN 0.191 nan 8.230 nan 0.000 0.407 193 L N 2.766 124.035 121.223 0.076 0.000 2.393 193 L HA 0.486 4.839 4.340 0.022 0.000 0.260 193 L C 0.630 177.508 176.870 0.013 0.000 1.002 193 L CA -0.602 54.309 54.840 0.119 0.000 0.818 193 L CB 2.342 44.518 42.059 0.196 0.000 1.369 193 L HN 0.770 nan 8.230 nan 0.000 0.412 194 E N 0.728 120.929 120.200 0.003 0.000 2.158 194 E HA -0.081 4.283 4.350 0.022 0.000 0.191 194 E C 1.583 178.056 176.600 -0.212 0.000 0.982 194 E CA 1.205 57.561 56.400 -0.073 0.000 0.823 194 E CB 0.099 29.798 29.700 -0.003 0.000 0.766 194 E HN 0.620 nan 8.360 nan 0.000 0.468 195 K N 1.628 121.750 120.400 -0.462 0.000 2.190 195 K HA 0.277 4.610 4.320 0.022 0.000 0.202 195 K C 1.306 177.636 176.600 -0.450 0.000 1.045 195 K CA 1.050 57.006 56.287 -0.551 0.000 0.976 195 K CB -0.421 31.501 32.500 -0.964 0.000 0.849 195 K HN 0.213 nan 8.250 nan 0.000 0.468 196 V N -2.841 116.786 119.914 -0.478 0.000 3.182 196 V HA 0.708 4.842 4.120 0.022 0.000 0.311 196 V C 0.184 176.153 176.094 -0.208 0.000 1.221 196 V CA -0.603 61.517 62.300 -0.300 0.000 1.060 196 V CB 1.543 33.266 31.823 -0.167 0.000 1.164 196 V HN 0.201 nan 8.190 nan 0.000 0.466 197 S N 2.260 117.851 115.700 -0.183 0.000 2.513 197 S HA 0.557 5.040 4.470 0.022 0.000 0.276 197 S C -2.212 172.448 174.600 0.099 0.000 1.254 197 S CA -1.160 57.044 58.200 0.005 0.000 1.053 197 S CB 0.571 63.814 63.200 0.073 0.000 0.958 197 S HN 0.846 nan 8.310 nan 0.000 0.491 198 P HA 0.072 nan 4.420 nan 0.000 0.269 198 P C -0.440 176.939 177.300 0.133 0.000 1.209 198 P CA -0.275 62.886 63.100 0.100 0.000 0.776 198 P CB 0.127 31.794 31.700 -0.054 0.000 0.876 199 N N 0.841 119.692 118.700 0.250 0.000 2.356 199 N HA 0.036 4.789 4.740 0.022 0.000 0.252 199 N C -0.697 174.837 175.510 0.040 0.000 1.241 199 N CA 0.398 53.541 53.050 0.155 0.000 0.861 199 N CB 0.130 38.693 38.487 0.127 0.000 1.075 199 N HN 0.149 nan 8.380 nan 0.000 0.461 200 V N 3.263 123.101 119.914 -0.127 0.000 2.276 200 V HA 0.636 4.769 4.120 0.022 0.000 0.268 200 V C 0.160 176.142 176.094 -0.185 0.000 1.032 200 V CA -0.290 61.848 62.300 -0.270 0.000 0.810 200 V CB 0.150 31.600 31.823 -0.622 0.000 1.060 200 V HN 0.702 nan 8.190 nan 0.000 0.446 201 G N 4.829 113.539 108.800 -0.150 0.000 2.371 201 G HA2 0.601 4.574 3.960 0.022 0.000 0.326 201 G HA3 0.601 4.574 3.960 0.022 0.000 0.326 201 G C -1.110 173.420 174.900 -0.617 0.000 1.127 201 G CA -0.739 44.097 45.100 -0.439 0.000 0.885 201 G HN 0.733 nan 8.290 nan 0.000 0.477 202 L N 2.051 122.798 121.223 -0.794 0.000 2.255 202 L HA 0.557 4.910 4.340 0.022 0.000 0.289 202 L C -0.822 175.533 176.870 -0.858 0.000 1.046 202 L CA -0.861 53.591 54.840 -0.647 0.000 0.816 202 L CB 0.295 42.063 42.059 -0.486 0.000 1.197 202 L HN 0.618 nan 8.230 nan 0.000 0.427 203 W N 2.403 123.427 121.300 -0.462 0.000 2.758 203 W HA 0.588 5.259 4.660 0.020 0.000 0.355 203 W C 1.118 177.280 176.519 -0.594 0.000 1.223 203 W CA -0.464 56.511 57.345 -0.617 0.000 1.182 203 W CB 1.225 30.067 29.460 -1.031 0.000 1.464 203 W HN 0.444 nan 8.180 nan 0.000 0.630 204 A N 0.176 122.834 122.820 -0.270 0.000 2.019 204 A HA -0.193 4.140 4.320 0.022 0.000 0.219 204 A C 1.363 178.761 177.584 -0.311 0.000 1.164 204 A CA 1.820 53.751 52.037 -0.177 0.000 0.644 204 A CB -1.139 17.865 19.000 0.007 0.000 0.805 204 A HN 0.743 nan 8.150 nan 0.000 0.449 205 Y N -2.024 117.964 120.300 -0.519 0.000 2.458 205 Y HA 0.393 4.955 4.550 0.020 0.000 0.256 205 Y C 0.535 176.250 175.900 -0.309 0.000 1.159 205 Y CA -0.332 57.287 58.100 -0.801 0.000 1.261 205 Y CB -1.294 36.320 38.460 -1.410 0.000 1.119 205 Y HN -0.049 nan 8.280 nan 0.000 0.524 206 T N 2.581 116.962 114.554 -0.290 0.000 2.898 206 T HA 0.218 4.581 4.350 0.022 0.000 0.301 206 T C 0.344 175.037 174.700 -0.011 0.000 1.049 206 T CA -0.585 61.458 62.100 -0.095 0.000 1.095 206 T CB 0.701 69.478 68.868 -0.151 0.000 0.976 206 T HN 0.276 nan 8.240 nan 0.000 0.539 207 R N 1.184 121.717 120.500 0.055 0.000 2.873 207 R HA 0.238 4.591 4.340 0.022 0.000 0.267 207 R C 2.139 178.444 176.300 0.008 0.000 1.009 207 R CA 0.592 56.728 56.100 0.061 0.000 1.152 207 R CB -0.015 30.346 30.300 0.102 0.000 1.047 207 R HN 0.895 nan 8.270 nan 0.000 0.470 208 E N 1.337 121.545 120.200 0.012 0.000 2.058 208 E HA -0.199 4.164 4.350 0.022 0.000 0.194 208 E C 0.674 177.251 176.600 -0.039 0.000 0.997 208 E CA 1.809 58.200 56.400 -0.015 0.000 0.801 208 E CB -0.313 29.384 29.700 -0.004 0.000 0.746 208 E HN 0.550 nan 8.360 nan 0.000 0.450 209 N N -0.155 118.529 118.700 -0.027 0.000 2.844 209 N HA 0.178 4.931 4.740 0.022 0.000 0.268 209 N C -2.290 173.206 175.510 -0.024 0.000 1.574 209 N CA -2.026 51.007 53.050 -0.028 0.000 0.838 209 N CB 1.695 40.170 38.487 -0.020 0.000 1.177 209 N HN 0.003 nan 8.380 nan 0.000 0.495 210 P HA -0.167 nan 4.420 nan 0.000 0.216 210 P C 1.571 178.822 177.300 -0.082 0.000 1.150 210 P CA 0.521 63.582 63.100 -0.064 0.000 0.837 210 P CB 0.685 32.323 31.700 -0.104 0.000 0.786 211 L N 0.351 121.486 121.223 -0.147 0.000 2.093 211 L HA -0.062 4.292 4.340 0.022 0.000 0.208 211 L C 2.588 179.382 176.870 -0.127 0.000 1.085 211 L CA 1.911 56.590 54.840 -0.267 0.000 0.755 211 L CB -1.220 40.497 42.059 -0.570 0.000 0.904 211 L HN -0.187 nan 8.230 nan 0.000 0.435 212 K N -0.753 119.689 120.400 0.070 0.000 2.057 212 K HA -0.195 4.138 4.320 0.022 0.000 0.207 212 K C 1.763 178.358 176.600 -0.007 0.000 1.049 212 K CA 1.717 58.084 56.287 0.132 0.000 0.931 212 K CB -0.129 32.455 32.500 0.140 0.000 0.714 212 K HN 0.351 nan 8.250 nan 0.000 0.440 213 D N 0.092 120.468 120.400 -0.040 0.000 2.104 213 D HA -0.191 4.462 4.640 0.022 0.000 0.194 213 D C 1.662 177.886 176.300 -0.126 0.000 0.994 213 D CA 1.030 54.961 54.000 -0.114 0.000 0.830 213 D CB -0.274 40.460 40.800 -0.111 0.000 0.959 213 D HN 0.195 nan 8.370 nan 0.000 0.452 214 F N 1.207 121.023 119.950 -0.223 0.000 2.134 214 F HA -0.108 4.432 4.527 0.021 0.000 0.299 214 F C 2.194 177.853 175.800 -0.236 0.000 1.097 214 F CA 1.072 58.925 58.000 -0.245 0.000 1.264 214 F CB -0.239 38.588 39.000 -0.289 0.000 1.001 214 F HN -0.114 nan 8.300 nan 0.000 0.479 215 L N -0.325 120.794 121.223 -0.172 0.000 2.141 215 L HA -0.139 4.214 4.340 0.022 0.000 0.209 215 L C 2.551 179.289 176.870 -0.221 0.000 1.094 215 L CA 1.319 56.031 54.840 -0.214 0.000 0.763 215 L CB -0.617 41.366 42.059 -0.126 0.000 0.908 215 L HN 0.054 nan 8.230 nan 0.000 0.437 216 R N -0.173 120.212 120.500 -0.191 0.000 2.115 216 R HA -0.099 4.254 4.340 0.022 0.000 0.230 216 R C 2.378 178.528 176.300 -0.251 0.000 1.111 216 R CA 1.391 57.378 56.100 -0.188 0.000 0.976 216 R CB -0.035 30.167 30.300 -0.163 0.000 0.870 216 R HN 0.158 nan 8.270 nan 0.000 0.445 217 S N 0.603 116.103 115.700 -0.332 0.000 2.368 217 S HA -0.067 4.416 4.470 0.022 0.000 0.224 217 S C 1.758 176.132 174.600 -0.377 0.000 1.029 217 S CA 1.142 59.119 58.200 -0.372 0.000 0.988 217 S CB -0.176 62.767 63.200 -0.430 0.000 0.838 217 S HN 0.273 nan 8.310 nan 0.000 0.462 218 L N 1.470 122.415 121.223 -0.463 0.000 2.042 218 L HA -0.169 4.184 4.340 0.022 0.000 0.210 218 L C 2.249 178.971 176.870 -0.247 0.000 1.076 218 L CA 1.143 55.752 54.840 -0.385 0.000 0.749 218 L CB -0.731 41.084 42.059 -0.407 0.000 0.893 218 L HN 0.221 nan 8.230 nan 0.000 0.432 219 D N -0.223 120.049 120.400 -0.213 0.000 2.104 219 D HA -0.199 4.454 4.640 0.022 0.000 0.194 219 D C 2.294 178.502 176.300 -0.153 0.000 0.994 219 D CA 1.001 54.908 54.000 -0.154 0.000 0.830 219 D CB -0.166 40.556 40.800 -0.129 0.000 0.959 219 D HN 0.154 nan 8.370 nan 0.000 0.452 220 R N 0.736 121.132 120.500 -0.174 0.000 2.083 220 R HA -0.103 4.250 4.340 0.022 0.000 0.237 220 R C 2.540 178.732 176.300 -0.180 0.000 1.137 220 R CA 0.769 56.771 56.100 -0.163 0.000 0.951 220 R CB -0.597 29.598 30.300 -0.176 0.000 0.851 220 R HN 0.244 nan 8.270 nan 0.000 0.434 221 L N 0.074 121.172 121.223 -0.208 0.000 2.141 221 L HA -0.103 4.250 4.340 0.022 0.000 0.209 221 L C 2.727 179.484 176.870 -0.189 0.000 1.094 221 L CA 1.139 55.847 54.840 -0.220 0.000 0.763 221 L CB -0.598 41.326 42.059 -0.224 0.000 0.908 221 L HN 0.228 nan 8.230 nan 0.000 0.437 222 A N -0.135 122.588 122.820 -0.161 0.000 1.933 222 A HA -0.205 4.129 4.320 0.022 0.000 0.218 222 A C 1.766 179.283 177.584 -0.111 0.000 1.175 222 A CA 1.855 53.816 52.037 -0.126 0.000 0.628 222 A CB -0.350 18.584 19.000 -0.111 0.000 0.814 222 A HN 0.376 nan 8.150 nan 0.000 0.444 223 D N -0.820 119.512 120.400 -0.113 0.000 2.339 223 D HA 0.055 4.708 4.640 0.022 0.000 0.217 223 D C 1.512 177.752 176.300 -0.100 0.000 1.050 223 D CA 0.041 53.986 54.000 -0.091 0.000 0.856 223 D CB 0.216 40.969 40.800 -0.078 0.000 0.922 223 D HN 0.325 nan 8.370 nan 0.000 0.518 224 L N 0.875 122.008 121.223 -0.149 0.000 2.083 224 L HA -0.012 4.341 4.340 0.022 0.000 0.209 224 L C 1.543 178.337 176.870 -0.127 0.000 1.083 224 L CA 1.999 56.720 54.840 -0.200 0.000 0.752 224 L CB -0.475 41.354 42.059 -0.383 0.000 0.899 224 L HN 0.254 nan 8.230 nan 0.000 0.433 225 G N -1.977 106.766 108.800 -0.095 0.000 2.132 225 G HA2 -0.178 3.795 3.960 0.022 0.000 0.234 225 G HA3 -0.178 3.795 3.960 0.022 0.000 0.234 225 G C 0.464 175.375 174.900 0.020 0.000 0.989 225 G CA 0.246 45.332 45.100 -0.024 0.000 0.676 225 G HN 0.850 nan 8.290 nan 0.000 0.522 226 A N -0.365 122.428 122.820 -0.045 0.000 2.462 226 A HA 0.655 4.988 4.320 0.022 0.000 0.243 226 A C 1.348 178.942 177.584 0.017 0.000 1.076 226 A CA 0.883 52.946 52.037 0.042 0.000 0.773 226 A CB 0.228 19.173 19.000 -0.093 0.000 1.010 226 A HN 0.501 nan 8.150 nan 0.000 0.493 227 R N 0.512 121.036 120.500 0.040 0.000 2.173 227 R HA 0.272 4.625 4.340 0.022 0.000 0.208 227 R C -0.084 176.181 176.300 -0.058 0.000 1.035 227 R CA 0.845 56.941 56.100 -0.008 0.000 1.004 227 R CB 0.355 30.656 30.300 0.002 0.000 0.917 227 R HN 0.508 nan 8.270 nan 0.000 0.462 228 V N -0.540 119.309 119.914 -0.108 0.000 3.098 228 V HA 0.635 4.768 4.120 0.022 0.000 0.294 228 V C -1.966 173.923 176.094 -0.341 0.000 1.351 228 V CA -0.833 61.322 62.300 -0.242 0.000 0.999 228 V CB 2.159 33.787 31.823 -0.326 0.000 1.104 228 V HN 0.068 nan 8.190 nan 0.000 0.438 229 A N 4.716 127.309 122.820 -0.379 0.000 2.343 229 A HA 0.893 5.226 4.320 0.022 0.000 0.316 229 A C -1.920 175.441 177.584 -0.371 0.000 1.104 229 A CA -0.361 51.483 52.037 -0.322 0.000 0.768 229 A CB 1.236 20.152 19.000 -0.140 0.000 1.213 229 A HN 0.867 nan 8.150 nan 0.000 0.456 230 Y N 1.394 121.677 120.300 -0.029 0.000 2.356 230 Y HA 0.596 5.159 4.550 0.022 0.000 0.334 230 Y C 0.703 176.614 175.900 0.017 0.000 0.958 230 Y CA -0.461 57.632 58.100 -0.012 0.000 1.196 230 Y CB 1.328 39.674 38.460 -0.189 0.000 1.137 230 Y HN 0.872 nan 8.280 nan 0.000 0.485 231 A N 1.564 124.578 122.820 0.323 0.000 2.326 231 A HA 0.680 5.013 4.320 0.022 0.000 0.303 231 A C 1.541 179.356 177.584 0.386 0.000 1.164 231 A CA -0.112 52.102 52.037 0.295 0.000 0.929 231 A CB 0.110 19.253 19.000 0.239 0.000 1.363 231 A HN 0.870 nan 8.150 nan 0.000 0.498 232 G N -1.453 107.530 108.800 0.306 0.000 2.484 232 G HA2 0.236 4.209 3.960 0.022 0.000 0.218 232 G HA3 0.236 4.209 3.960 0.022 0.000 0.218 232 G C 0.538 175.243 174.900 -0.325 0.000 1.130 232 G CA 0.657 45.857 45.100 0.167 0.000 0.784 232 G HN 0.696 nan 8.290 nan 0.000 0.543 233 H N -2.074 117.147 119.070 0.252 0.000 2.980 233 H HA 0.476 5.045 4.556 0.022 0.000 0.367 233 H C -0.069 175.382 175.328 0.205 0.000 1.206 233 H CA -0.860 55.227 56.048 0.066 0.000 1.126 233 H CB 1.410 31.130 29.762 -0.070 0.000 1.838 233 H HN 0.020 nan 8.280 nan 0.000 0.552 234 F N -0.829 119.263 119.950 0.237 0.000 2.183 234 F HA -0.200 4.340 4.527 0.021 0.000 0.318 234 F C 1.405 177.296 175.800 0.153 0.000 0.131 234 F CA 0.991 59.089 58.000 0.162 0.000 0.912 234 F CB -1.269 37.813 39.000 0.136 0.000 4.135 234 F HN 0.760 nan 8.300 nan 0.000 0.137 235 G N -0.036 108.987 108.800 0.371 0.000 2.580 235 G HA2 0.603 4.576 3.960 0.022 0.000 0.278 235 G HA3 0.603 4.576 3.960 0.022 0.000 0.278 235 G C -2.816 172.236 174.900 0.253 0.000 1.212 235 G CA -1.112 44.141 45.100 0.255 0.000 0.939 235 G HN 0.423 nan 8.290 nan 0.000 0.513 236 P HA 0.225 nan 4.420 nan 0.000 0.269 236 P C -0.505 176.859 177.300 0.107 0.000 1.215 236 P CA -0.033 63.217 63.100 0.249 0.000 0.780 236 P CB 0.782 32.675 31.700 0.322 0.000 0.898 237 I N 1.285 121.864 120.570 0.015 0.000 2.359 237 I HA 0.265 4.448 4.170 0.022 0.000 0.284 237 I C 1.176 177.253 176.117 -0.067 0.000 1.018 237 I CA -0.355 60.932 61.300 -0.021 0.000 1.173 237 I CB 1.303 39.285 38.000 -0.029 0.000 1.326 237 I HN 0.350 nan 8.210 nan 0.000 0.462 238 A N 4.055 126.854 122.820 -0.035 0.000 1.930 238 A HA -0.056 4.277 4.320 0.022 0.000 0.215 238 A C 0.973 178.529 177.584 -0.046 0.000 1.176 238 A CA 1.105 53.119 52.037 -0.039 0.000 0.632 238 A CB -0.007 18.988 19.000 -0.010 0.000 0.819 238 A HN 0.642 nan 8.150 nan 0.000 0.445 239 D N -0.219 120.156 120.400 -0.042 0.000 2.464 239 D HA 0.407 5.060 4.640 0.022 0.000 0.243 239 D C 0.855 177.122 176.300 -0.056 0.000 1.104 239 D CA -0.234 53.739 54.000 -0.045 0.000 0.883 239 D CB 1.478 42.258 40.800 -0.034 0.000 1.050 239 D HN -0.051 nan 8.370 nan 0.000 0.524 240 V N 4.656 124.528 119.914 -0.070 0.000 2.358 240 V HA -0.152 3.981 4.120 0.022 0.000 0.246 240 V C 2.606 178.649 176.094 -0.086 0.000 1.047 240 V CA 1.445 63.693 62.300 -0.087 0.000 1.035 240 V CB -0.408 31.349 31.823 -0.110 0.000 0.658 240 V HN 0.531 nan 8.190 nan 0.000 0.452 241 R N -0.072 120.381 120.500 -0.078 0.000 2.091 241 R HA -0.243 4.110 4.340 0.022 0.000 0.238 241 R C 2.421 178.684 176.300 -0.062 0.000 1.136 241 R CA 2.152 58.207 56.100 -0.074 0.000 0.959 241 R CB -0.277 29.985 30.300 -0.063 0.000 0.856 241 R HN 0.635 nan 8.270 nan 0.000 0.437 242 Q N -0.039 119.730 119.800 -0.052 0.000 2.050 242 Q HA -0.230 4.123 4.340 0.022 0.000 0.202 242 Q C 2.138 178.111 176.000 -0.044 0.000 0.980 242 Q CA 1.681 57.459 55.803 -0.043 0.000 0.840 242 Q CB -0.054 28.662 28.738 -0.036 0.000 0.898 242 Q HN 0.095 nan 8.270 nan 0.000 0.424 243 R N 0.380 120.850 120.500 -0.050 0.000 2.081 243 R HA -0.054 4.300 4.340 0.022 0.000 0.235 243 R C 1.958 178.228 176.300 -0.051 0.000 1.131 243 R CA 1.674 57.745 56.100 -0.049 0.000 0.960 243 R CB -0.882 29.389 30.300 -0.049 0.000 0.856 243 R HN 0.371 nan 8.270 nan 0.000 0.436 244 A N 0.736 123.513 122.820 -0.071 0.000 1.902 244 A HA -0.134 4.199 4.320 0.022 0.000 0.217 244 A C 1.914 179.459 177.584 -0.065 0.000 1.181 244 A CA 1.655 53.637 52.037 -0.092 0.000 0.623 244 A CB -0.459 18.466 19.000 -0.125 0.000 0.818 244 A HN 0.336 nan 8.150 nan 0.000 0.443 245 E N 0.019 120.188 120.200 -0.052 0.000 2.106 245 E HA -0.160 4.204 4.350 0.022 0.000 0.192 245 E C 1.889 178.483 176.600 -0.011 0.000 0.984 245 E CA 1.228 57.608 56.400 -0.034 0.000 0.806 245 E CB -0.349 29.331 29.700 -0.035 0.000 0.750 245 E HN 0.782 nan 8.360 nan 0.000 0.458 246 E N 0.446 120.639 120.200 -0.012 0.000 2.110 246 E HA -0.102 4.261 4.350 0.022 0.000 0.193 246 E C 2.220 178.846 176.600 0.043 0.000 0.988 246 E CA 0.588 56.989 56.400 0.001 0.000 0.804 246 E CB -0.034 29.651 29.700 -0.025 0.000 0.745 246 E HN 0.177 nan 8.360 nan 0.000 0.458 247 L N 0.490 121.747 121.223 0.058 0.000 2.156 247 L HA -0.129 4.225 4.340 0.022 0.000 0.208 247 L C 2.346 179.380 176.870 0.273 0.000 1.095 247 L CA 0.695 55.640 54.840 0.175 0.000 0.770 247 L CB -0.115 42.055 42.059 0.185 0.000 0.914 247 L HN -0.015 nan 8.230 nan 0.000 0.439 248 K N 0.505 120.981 120.400 0.127 0.000 2.009 248 K HA -0.152 4.181 4.320 0.022 0.000 0.210 248 K C 2.138 178.796 176.600 0.097 0.000 1.049 248 K CA 1.712 58.054 56.287 0.092 0.000 0.929 248 K CB -0.428 32.078 32.500 0.010 0.000 0.714 248 K HN 0.248 nan 8.250 nan 0.000 0.440 249 A N -0.304 122.556 122.820 0.066 0.000 1.933 249 A HA -0.219 4.114 4.320 0.022 0.000 0.218 249 A C 2.053 179.661 177.584 0.040 0.000 1.175 249 A CA 2.059 54.120 52.037 0.039 0.000 0.628 249 A CB -0.926 18.087 19.000 0.022 0.000 0.814 249 A HN 0.571 nan 8.150 nan 0.000 0.444 250 H N -0.644 118.404 119.070 -0.037 0.000 2.289 250 H HA -0.197 4.372 4.556 0.022 0.000 0.296 250 H C 2.004 177.236 175.328 -0.159 0.000 1.091 250 H CA 2.401 58.375 56.048 -0.123 0.000 1.274 250 H CB -0.312 29.346 29.762 -0.174 0.000 1.364 250 H HN 0.605 nan 8.280 nan 0.000 0.490 251 H N -0.788 118.245 119.070 -0.063 0.000 2.428 251 H HA -0.078 4.492 4.556 0.024 0.000 0.296 251 H C 2.172 177.433 175.328 -0.112 0.000 1.062 251 H CA 1.287 57.281 56.048 -0.092 0.000 1.350 251 H CB 0.051 29.830 29.762 0.028 0.000 1.403 251 H HN 0.408 nan 8.280 nan 0.000 0.533 252 Q N 0.922 120.729 119.800 0.011 0.000 2.084 252 Q HA -0.056 4.297 4.340 0.022 0.000 0.202 252 Q C 2.428 178.391 176.000 -0.063 0.000 0.978 252 Q CA 1.613 57.404 55.803 -0.020 0.000 0.844 252 Q CB -0.282 28.453 28.738 -0.005 0.000 0.898 252 Q HN 0.425 nan 8.270 nan 0.000 0.426 253 A N 0.271 123.022 122.820 -0.114 0.000 1.898 253 A HA -0.179 4.154 4.320 0.022 0.000 0.216 253 A C 2.009 179.469 177.584 -0.206 0.000 1.181 253 A CA 1.353 53.302 52.037 -0.147 0.000 0.620 253 A CB -0.418 18.488 19.000 -0.156 0.000 0.819 253 A HN 0.240 nan 8.150 nan 0.000 0.442 254 R N -0.381 119.929 120.500 -0.318 0.000 2.091 254 R HA -0.082 4.271 4.340 0.022 0.000 0.238 254 R C 2.078 178.258 176.300 -0.200 0.000 1.136 254 R CA 1.325 57.205 56.100 -0.366 0.000 0.959 254 R CB -0.898 29.074 30.300 -0.548 0.000 0.856 254 R HN 0.577 nan 8.270 nan 0.000 0.437 255 L N 0.691 121.879 121.223 -0.059 0.000 2.046 255 L HA -0.175 4.178 4.340 0.022 0.000 0.208 255 L C 2.349 179.200 176.870 -0.031 0.000 1.077 255 L CA 1.463 56.307 54.840 0.008 0.000 0.747 255 L CB -0.409 41.675 42.059 0.042 0.000 0.896 255 L HN 0.225 nan 8.230 nan 0.000 0.432 256 E N 0.067 120.237 120.200 -0.049 0.000 2.077 256 E HA -0.213 4.151 4.350 0.022 0.000 0.193 256 E C 2.311 178.871 176.600 -0.066 0.000 0.989 256 E CA 1.122 57.494 56.400 -0.047 0.000 0.800 256 E CB -0.182 29.489 29.700 -0.047 0.000 0.746 256 E HN 0.500 nan 8.360 nan 0.000 0.452 257 A N 1.214 123.970 122.820 -0.106 0.000 1.933 257 A HA -0.168 4.165 4.320 0.022 0.000 0.218 257 A C 2.156 179.674 177.584 -0.110 0.000 1.175 257 A CA 1.033 52.997 52.037 -0.121 0.000 0.628 257 A CB -0.466 18.425 19.000 -0.182 0.000 0.814 257 A HN 0.221 nan 8.150 nan 0.000 0.444 258 L N -0.242 120.906 121.223 -0.124 0.000 2.056 258 L HA -0.052 4.301 4.340 0.022 0.000 0.207 258 L C 2.246 179.081 176.870 -0.060 0.000 1.078 258 L CA 1.562 56.338 54.840 -0.107 0.000 0.749 258 L CB -0.599 41.388 42.059 -0.119 0.000 0.901 258 L HN 0.392 nan 8.230 nan 0.000 0.433 259 L N -0.473 120.727 121.223 -0.039 0.000 2.042 259 L HA -0.227 4.126 4.340 0.022 0.000 0.210 259 L C 2.636 179.502 176.870 -0.007 0.000 1.076 259 L CA 1.320 56.153 54.840 -0.013 0.000 0.749 259 L CB -0.899 41.158 42.059 -0.003 0.000 0.893 259 L HN 0.402 nan 8.230 nan 0.000 0.432 260 A N -0.199 122.610 122.820 -0.019 0.000 1.969 260 A HA -0.121 4.213 4.320 0.022 0.000 0.218 260 A C 2.183 179.763 177.584 -0.006 0.000 1.169 260 A CA 1.163 53.193 52.037 -0.011 0.000 0.635 260 A CB -0.598 18.389 19.000 -0.021 0.000 0.810 260 A HN 0.387 nan 8.150 nan 0.000 0.445 261 L N -0.655 120.557 121.223 -0.018 0.000 2.362 261 L HA -0.003 4.351 4.340 0.022 0.000 0.219 261 L C 0.725 177.589 176.870 -0.009 0.000 1.134 261 L CA 0.324 55.154 54.840 -0.018 0.000 0.807 261 L CB -0.287 41.746 42.059 -0.044 0.000 0.927 261 L HN 0.295 nan 8.230 nan 0.000 0.447 262 L N 0.877 122.106 121.223 0.010 0.000 2.934 262 L HA 0.021 4.375 4.340 0.022 0.000 0.233 262 L C 0.889 177.794 176.870 0.057 0.000 1.358 262 L CA -0.341 54.526 54.840 0.045 0.000 1.233 262 L CB -0.308 41.790 42.059 0.064 0.000 1.594 262 L HN 0.252 nan 8.230 nan 0.000 0.439 263 D N -1.329 119.094 120.400 0.039 0.000 2.350 263 D HA 0.024 4.677 4.640 0.022 0.000 0.216 263 D C 1.001 177.330 176.300 0.048 0.000 0.968 263 D CA 0.481 54.504 54.000 0.039 0.000 0.894 263 D CB 0.300 41.116 40.800 0.027 0.000 0.909 263 D HN 0.324 nan 8.370 nan 0.000 0.520 264 G N -0.950 107.887 108.800 0.062 0.000 2.645 264 G HA2 0.480 4.453 3.960 0.022 0.000 0.292 264 G HA3 0.480 4.453 3.960 0.022 0.000 0.292 264 G C -3.101 171.869 174.900 0.116 0.000 1.415 264 G CA -1.521 43.624 45.100 0.075 0.000 0.785 264 G HN -0.232 nan 8.290 nan 0.000 0.483 265 P HA 0.267 nan 4.420 nan 0.000 0.263 265 P C -0.685 176.711 177.300 0.159 0.000 1.195 265 P CA 0.438 63.654 63.100 0.195 0.000 0.762 265 P CB 0.510 32.308 31.700 0.163 0.000 0.799 266 K N 0.959 121.474 120.400 0.191 0.000 2.508 266 K HA 0.484 4.818 4.320 0.022 0.000 0.260 266 K C -0.084 176.664 176.600 0.247 0.000 0.949 266 K CA -0.811 55.576 56.287 0.165 0.000 0.834 266 K CB 2.002 34.556 32.500 0.090 0.000 1.365 266 K HN 0.367 nan 8.250 nan 0.000 0.437 267 T N -1.836 112.867 114.554 0.249 0.000 2.899 267 T HA 0.332 4.695 4.350 0.022 0.000 0.284 267 T C 1.242 176.121 174.700 0.298 0.000 1.004 267 T CA -0.256 62.055 62.100 0.351 0.000 1.043 267 T CB 1.534 70.622 68.868 0.367 0.000 1.013 267 T HN 0.603 nan 8.240 nan 0.000 0.518 268 A N 1.411 124.432 122.820 0.336 0.000 1.978 268 A HA -0.027 4.306 4.320 0.022 0.000 0.220 268 A C 2.003 179.742 177.584 0.258 0.000 1.170 268 A CA 1.178 53.273 52.037 0.096 0.000 0.636 268 A CB -1.294 17.588 19.000 -0.196 0.000 0.810 268 A HN 0.994 nan 8.150 nan 0.000 0.448 269 W N 1.625 123.137 121.300 0.352 0.000 2.354 269 W HA -0.225 4.448 4.660 0.021 0.000 0.315 269 W C 2.091 178.734 176.519 0.207 0.000 1.206 269 W CA 2.027 59.594 57.345 0.370 0.000 1.290 269 W CB -0.250 29.403 29.460 0.321 0.000 1.152 269 W HN 0.698 nan 8.180 nan 0.000 0.489 270 E N 0.538 120.805 120.200 0.111 0.000 2.106 270 E HA -0.237 4.127 4.350 0.022 0.000 0.192 270 E C 2.292 178.796 176.600 -0.161 0.000 0.984 270 E CA 1.452 57.807 56.400 -0.075 0.000 0.806 270 E CB -1.096 28.634 29.700 0.050 0.000 0.750 270 E HN 0.317 nan 8.360 nan 0.000 0.458 271 L N 1.974 123.146 121.223 -0.085 0.000 2.083 271 L HA -0.162 4.191 4.340 0.022 0.000 0.209 271 L C 2.881 179.707 176.870 -0.074 0.000 1.083 271 L CA 1.524 56.300 54.840 -0.107 0.000 0.752 271 L CB -0.561 41.448 42.059 -0.084 0.000 0.899 271 L HN 0.310 nan 8.230 nan 0.000 0.433 272 S N -0.188 115.469 115.700 -0.073 0.000 2.442 272 S HA -0.122 4.362 4.470 0.022 0.000 0.236 272 S C 1.850 176.452 174.600 0.004 0.000 1.007 272 S CA 0.795 58.995 58.200 -0.000 0.000 0.965 272 S CB -0.555 62.623 63.200 -0.035 0.000 0.773 272 S HN 0.403 nan 8.310 nan 0.000 0.504 273 L N 0.055 121.218 121.223 -0.100 0.000 2.217 273 L HA 0.040 4.394 4.340 0.022 0.000 0.211 273 L C 2.676 179.640 176.870 0.157 0.000 1.107 273 L CA 1.269 56.102 54.840 -0.011 0.000 0.783 273 L CB -0.559 41.485 42.059 -0.025 0.000 0.919 273 L HN 0.480 nan 8.230 nan 0.000 0.442 274 H N -1.650 117.377 119.070 -0.071 0.000 2.557 274 H HA 0.028 4.597 4.556 0.022 0.000 0.281 274 H C 1.911 177.165 175.328 -0.123 0.000 0.990 274 H CA 0.139 56.142 56.048 -0.076 0.000 1.278 274 H CB 0.745 30.465 29.762 -0.070 0.000 1.451 274 H HN 0.112 nan 8.280 nan 0.000 0.516 275 L N 0.297 121.508 121.223 -0.020 0.000 2.376 275 L HA -0.025 4.329 4.340 0.022 0.000 0.219 275 L C -0.325 176.186 176.870 -0.597 0.000 1.133 275 L CA 1.419 56.083 54.840 -0.292 0.000 0.816 275 L CB 0.060 41.946 42.059 -0.290 0.000 0.933 275 L HN 0.023 nan 8.230 nan 0.000 0.449 276 F N 0.612 120.520 119.950 -0.071 0.000 2.769 276 F HA 0.399 4.939 4.527 0.021 0.000 0.358 276 F C -1.896 173.877 175.800 -0.044 0.000 1.285 276 F CA -1.848 56.120 58.000 -0.053 0.000 1.199 276 F CB 0.087 39.064 39.000 -0.039 0.000 1.558 276 F HN -0.041 nan 8.300 nan 0.000 0.583 286 R N 0.624 121.199 120.500 0.125 0.000 2.091 286 R HA 0.149 4.502 4.340 0.022 0.000 0.238 286 R C 2.295 178.684 176.300 0.148 0.000 1.136 286 R CA 2.169 58.362 56.100 0.156 0.000 0.959 286 R CB -1.635 28.630 30.300 -0.059 0.000 0.856 286 R HN 0.709 nan 8.270 nan 0.000 0.437 287 F N 0.823 120.922 119.950 0.250 0.000 2.186 287 F HA 0.056 4.595 4.527 0.021 0.000 0.299 287 F C 3.113 178.790 175.800 -0.205 0.000 1.090 287 F CA 0.839 58.895 58.000 0.093 0.000 1.307 287 F CB -0.304 38.735 39.000 0.065 0.000 1.019 287 F HN 0.369 nan 8.300 nan 0.000 0.489 288 A N 0.367 123.104 122.820 -0.137 0.000 1.908 288 A HA -0.249 4.085 4.320 0.022 0.000 0.218 288 A C 2.046 179.479 177.584 -0.252 0.000 1.181 288 A CA 1.617 53.311 52.037 -0.571 0.000 0.627 288 A CB -1.376 17.397 19.000 -0.377 0.000 0.818 288 A HN 0.443 nan 8.150 nan 0.000 0.445 289 F N 1.022 120.897 119.950 -0.125 0.000 2.069 289 F HA -0.114 4.426 4.527 0.022 0.000 0.298 289 F C 2.494 178.154 175.800 -0.233 0.000 1.113 289 F CA 1.637 59.613 58.000 -0.040 0.000 1.214 289 F CB -0.454 38.700 39.000 0.256 0.000 0.978 289 F HN 0.239 nan 8.300 nan 0.000 0.474 290 A N -0.084 122.533 122.820 -0.339 0.000 1.930 290 A HA -0.157 4.176 4.320 0.022 0.000 0.217 290 A C 2.223 179.444 177.584 -0.605 0.000 1.175 290 A CA 1.634 53.193 52.037 -0.796 0.000 0.627 290 A CB -0.825 17.271 19.000 -1.507 0.000 0.815 290 A HN 0.528 nan 8.150 nan 0.000 0.443 291 E N -0.564 119.416 120.200 -0.366 0.000 2.051 291 E HA -0.133 4.230 4.350 0.022 0.000 0.192 291 E C 2.121 178.702 176.600 -0.032 0.000 0.991 291 E CA 1.751 58.067 56.400 -0.140 0.000 0.799 291 E CB -0.313 29.328 29.700 -0.097 0.000 0.748 291 E HN 0.610 nan 8.360 nan 0.000 0.449 292 T N 1.982 116.457 114.554 -0.131 0.000 2.746 292 T HA -0.169 4.194 4.350 0.022 0.000 0.267 292 T C 1.865 176.365 174.700 -0.334 0.000 1.039 292 T CA 0.869 62.876 62.100 -0.155 0.000 1.142 292 T CB -0.263 68.518 68.868 -0.145 0.000 0.866 292 T HN 0.040 nan 8.240 nan 0.000 0.444 293 L N 1.581 122.457 121.223 -0.578 0.000 2.046 293 L HA 0.102 4.455 4.340 0.022 0.000 0.208 293 L C 2.621 179.211 176.870 -0.467 0.000 1.077 293 L CA 1.801 56.223 54.840 -0.696 0.000 0.747 293 L CB -1.196 40.264 42.059 -0.998 0.000 0.896 293 L HN 0.229 nan 8.230 nan 0.000 0.432 294 A N -1.353 121.247 122.820 -0.367 0.000 1.908 294 A HA -0.276 4.057 4.320 0.022 0.000 0.218 294 A C 2.116 179.573 177.584 -0.212 0.000 1.181 294 A CA 2.031 53.904 52.037 -0.274 0.000 0.627 294 A CB -0.973 17.866 19.000 -0.269 0.000 0.818 294 A HN 0.659 nan 8.150 nan 0.000 0.445 295 H N -0.576 118.361 119.070 -0.223 0.000 2.395 295 H HA 0.093 4.663 4.556 0.024 0.000 0.299 295 H C 1.907 177.147 175.328 -0.146 0.000 1.070 295 H CA 1.481 57.433 56.048 -0.160 0.000 1.356 295 H CB -0.212 29.460 29.762 -0.151 0.000 1.401 295 H HN 0.382 nan 8.280 nan 0.000 0.524 296 L N 0.244 121.362 121.223 -0.175 0.000 2.046 296 L HA -0.159 4.194 4.340 0.022 0.000 0.208 296 L C 2.204 178.954 176.870 -0.200 0.000 1.077 296 L CA 1.191 55.827 54.840 -0.341 0.000 0.747 296 L CB -0.137 41.408 42.059 -0.856 0.000 0.896 296 L HN 0.282 nan 8.230 nan 0.000 0.432 297 E N -0.970 119.124 120.200 -0.177 0.000 2.208 297 E HA -0.203 4.160 4.350 0.022 0.000 0.193 297 E C 1.897 178.467 176.600 -0.049 0.000 0.988 297 E CA 0.860 57.206 56.400 -0.090 0.000 0.828 297 E CB -0.152 29.471 29.700 -0.128 0.000 0.763 297 E HN 0.501 nan 8.360 nan 0.000 0.478 298 Y N 1.242 121.443 120.300 -0.164 0.000 2.163 298 Y HA -0.156 4.407 4.550 0.021 0.000 0.288 298 Y C 2.158 177.996 175.900 -0.104 0.000 1.136 298 Y CA 1.383 59.395 58.100 -0.146 0.000 1.147 298 Y CB -0.187 38.153 38.460 -0.199 0.000 0.987 298 Y HN -0.064 nan 8.280 nan 0.000 0.509 299 L N -0.250 121.012 121.223 0.065 0.000 2.093 299 L HA -0.191 4.162 4.340 0.022 0.000 0.208 299 L C 2.684 179.516 176.870 -0.063 0.000 1.085 299 L CA 1.490 56.333 54.840 0.005 0.000 0.755 299 L CB -0.482 41.595 42.059 0.030 0.000 0.904 299 L HN 0.146 nan 8.230 nan 0.000 0.435 300 R N -0.037 120.433 120.500 -0.049 0.000 2.092 300 R HA -0.172 4.181 4.340 0.022 0.000 0.231 300 R C 2.355 178.601 176.300 -0.090 0.000 1.119 300 R CA 1.118 57.189 56.100 -0.049 0.000 0.970 300 R CB -0.063 30.245 30.300 0.013 0.000 0.864 300 R HN 0.222 nan 8.270 nan 0.000 0.440 301 E N 1.034 121.156 120.200 -0.129 0.000 2.110 301 E HA -0.209 4.154 4.350 0.022 0.000 0.193 301 E C 1.205 177.700 176.600 -0.175 0.000 0.988 301 E CA 1.365 57.672 56.400 -0.155 0.000 0.804 301 E CB 0.110 29.692 29.700 -0.196 0.000 0.745 301 E HN 0.460 nan 8.360 nan 0.000 0.458 302 E N -1.088 118.979 120.200 -0.222 0.000 2.418 302 E HA -0.031 4.332 4.350 0.022 0.000 0.197 302 E C 1.118 177.655 176.600 -0.104 0.000 1.026 302 E CA 0.462 56.752 56.400 -0.185 0.000 0.862 302 E CB 0.053 29.623 29.700 -0.217 0.000 0.799 302 E HN 0.477 nan 8.360 nan 0.000 0.518 303 G N 0.606 109.354 108.800 -0.087 0.000 2.176 303 G HA2 -0.383 3.591 3.960 0.022 0.000 0.253 303 G HA3 -0.383 3.591 3.960 0.022 0.000 0.253 303 G C 1.098 175.976 174.900 -0.038 0.000 0.979 303 G CA 0.393 45.461 45.100 -0.054 0.000 0.641 303 G HN 0.426 nan 8.290 nan 0.000 0.530 304 A N -0.686 122.110 122.820 -0.040 0.000 1.969 304 A HA 0.492 4.825 4.320 0.022 0.000 0.218 304 A C 1.570 179.144 177.584 -0.017 0.000 1.169 304 A CA 2.488 54.516 52.037 -0.016 0.000 0.635 304 A CB -0.302 18.693 19.000 -0.008 0.000 0.810 304 A HN 2.022 nan 8.150 nan 0.000 0.445 305 V N -4.799 115.083 119.914 -0.052 0.000 3.001 305 V HA 0.906 5.039 4.120 0.022 0.000 0.314 305 V C 0.036 175.976 176.094 -0.258 0.000 1.099 305 V CA -0.226 62.001 62.300 -0.121 0.000 0.989 305 V CB 1.343 33.136 31.823 -0.050 0.000 1.040 305 V HN 0.550 nan 8.190 nan 0.000 0.434 306 G N 1.780 110.159 108.800 -0.702 0.000 2.816 306 G HA2 0.871 4.845 3.960 0.022 0.000 0.288 306 G HA3 0.871 4.845 3.960 0.022 0.000 0.288 306 G C -1.027 173.162 174.900 -1.186 0.000 1.334 306 G CA -0.989 43.587 45.100 -0.874 0.000 0.978 306 G HN 1.308 nan 8.290 nan 0.000 0.493 307 R N -1.045 119.036 120.500 -0.699 0.000 2.626 307 R HA 0.692 5.045 4.340 0.022 0.000 0.274 307 R C -0.248 176.060 176.300 0.012 0.000 1.031 307 R CA -0.729 55.083 56.100 -0.479 0.000 0.898 307 R CB 1.352 31.103 30.300 -0.915 0.000 1.222 307 R HN 0.879 nan 8.270 nan 0.000 0.455 308 G N 0.098 108.989 108.800 0.152 0.000 2.557 308 G HA2 0.663 4.637 3.960 0.022 0.000 0.302 308 G HA3 0.663 4.637 3.960 0.022 0.000 0.302 308 G C 0.204 175.148 174.900 0.074 0.000 1.311 308 G CA -0.418 44.767 45.100 0.142 0.000 1.030 308 G HN 1.064 nan 8.290 nan 0.000 0.509 309 G N -0.505 108.299 108.800 0.007 0.000 2.542 309 G HA2 -0.040 3.933 3.960 0.022 0.000 0.235 309 G HA3 -0.040 3.933 3.960 0.022 0.000 0.235 309 G C -2.208 172.585 174.900 -0.178 0.000 1.286 309 G CA -0.107 44.922 45.100 -0.118 0.000 0.904 309 G HN 0.914 nan 8.290 nan 0.000 0.577 310 P HA 0.421 nan 4.420 nan 0.000 0.272 310 P C -2.440 174.646 177.300 -0.357 0.000 1.230 310 P CA -0.710 61.908 63.100 -0.803 0.000 0.788 310 P CB -0.619 30.464 31.700 -1.028 0.000 0.949 311 P HA 0.077 nan 4.420 nan 0.000 0.263 311 P C -0.688 176.469 177.300 -0.238 0.000 1.195 311 P CA 0.324 63.255 63.100 -0.282 0.000 0.762 311 P CB -0.177 31.465 31.700 -0.096 0.000 0.799 312 Y N 2.557 122.797 120.300 -0.100 0.000 2.496 312 Y HA 0.173 4.737 4.550 0.023 0.000 0.334 312 Y C 1.412 177.339 175.900 0.046 0.000 1.080 312 Y CA 0.040 58.073 58.100 -0.111 0.000 1.355 312 Y CB 0.568 38.888 38.460 -0.232 0.000 1.193 312 Y HN 0.115 nan 8.280 nan 0.000 0.523 313 R N 3.828 124.425 120.500 0.161 0.000 2.476 313 R HA 0.335 4.688 4.340 0.022 0.000 0.305 313 R C -1.564 174.828 176.300 0.152 0.000 0.965 313 R CA -0.991 55.240 56.100 0.218 0.000 0.867 313 R CB 1.452 31.863 30.300 0.184 0.000 1.176 313 R HN 0.626 nan 8.270 nan 0.000 0.447 314 Y N 2.908 123.289 120.300 0.136 0.000 2.320 314 Y HA 0.391 4.954 4.550 0.021 0.000 0.324 314 Y C 0.210 176.153 175.900 0.071 0.000 1.190 314 Y CA -0.404 57.692 58.100 -0.008 0.000 1.215 314 Y CB 0.989 39.418 38.460 -0.051 0.000 1.221 314 Y HN 0.450 nan 8.280 nan 0.000 0.486 315 F N -0.427 119.621 119.950 0.163 0.000 2.599 315 F HA 0.637 5.178 4.527 0.023 0.000 0.311 315 F C -0.906 174.945 175.800 0.085 0.000 1.076 315 F CA -1.662 56.397 58.000 0.098 0.000 0.937 315 F CB 1.327 40.360 39.000 0.055 0.000 1.282 315 F HN 0.257 nan 8.300 nan 0.000 0.460 316 R N 3.025 123.683 120.500 0.264 0.000 2.265 316 R HA 0.402 4.755 4.340 0.022 0.000 0.314 316 R C -0.009 176.438 176.300 0.244 0.000 1.053 316 R CA -0.492 55.708 56.100 0.166 0.000 0.931 316 R CB 0.767 31.131 30.300 0.106 0.000 1.024 316 R HN 0.907 nan 8.270 nan 0.000 0.457 317 R N 0.000 120.614 120.500 0.190 0.000 2.786 317 R HA 0.000 4.353 4.340 0.022 0.000 0.208 317 R CA 0.000 56.209 56.100 0.182 0.000 0.921 317 R CB 0.000 30.380 30.300 0.134 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535