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 3eis_1_A DATA FIRST_RESID 7 DATA SEQUENCE PTIGMIVPPA AGLVPADGAR LYPDLPFIAS GLGLXXXXXE GYDAVIESVV DATA SEQUENCE DHARRLQKQG AAVVSLMGTS LSFYRGAAFN AALTVAMREA TGLPCTTMST DATA SEQUENCE AVLNGLRALG VRRVALATAY IDDVNERLAA FLAEESLVPT GXRSLGIXXX DATA SEQUENCE XXMARVDTAT LVDLCVRAFE AAPDSDGILL SXGGLLTLDA IPEVERRLGV DATA SEQUENCE PVVSSSPAGF WDAVRLAGGG AKARPGYGRL FDES 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.216 177.300 -0.140 0.000 1.155 7 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 7 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 8 T N 2.432 116.916 114.554 -0.117 0.000 2.888 8 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 8 T C 0.554 175.181 174.700 -0.122 0.000 1.001 8 T CA 0.241 62.263 62.100 -0.131 0.000 1.147 8 T CB 0.096 68.921 68.868 -0.072 0.000 0.931 8 T HN 0.218 nan 8.240 nan 0.000 0.541 9 I N 2.565 123.042 120.570 -0.154 0.000 2.354 9 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 9 I C 0.931 177.078 176.117 0.050 0.000 0.989 9 I CA -0.607 60.657 61.300 -0.061 0.000 1.188 9 I CB 1.491 39.452 38.000 -0.066 0.000 1.342 9 I HN 0.659 nan 8.210 nan 0.000 0.457 10 G N 6.580 115.398 108.800 0.029 0.000 2.371 10 G HA2 0.756 4.716 3.960 -0.000 0.000 0.326 10 G HA3 0.756 4.716 3.960 -0.000 0.000 0.326 10 G C -0.808 174.106 174.900 0.023 0.000 1.127 10 G CA -0.599 44.527 45.100 0.044 0.000 0.885 10 G HN 0.462 nan 8.290 nan 0.000 0.477 11 M N 1.627 121.240 119.600 0.022 0.000 2.326 11 M HA 0.390 4.870 4.480 -0.000 0.000 0.306 11 M C -0.617 175.674 176.300 -0.015 0.000 1.054 11 M CA -0.475 54.805 55.300 -0.032 0.000 0.922 11 M CB 2.727 35.271 32.600 -0.094 0.000 1.632 11 M HN 0.280 nan 8.290 nan 0.000 0.436 12 I N 3.030 123.583 120.570 -0.028 0.000 2.371 12 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 12 I C -0.557 175.524 176.117 -0.061 0.000 1.028 12 I CA -0.645 60.638 61.300 -0.029 0.000 1.345 12 I CB 0.930 38.918 38.000 -0.021 0.000 1.407 12 I HN 0.330 nan 8.210 nan 0.000 0.501 13 V N 8.427 128.299 119.914 -0.070 0.000 2.823 13 V HA 0.290 4.410 4.120 -0.000 0.000 0.312 13 V C -1.711 174.332 176.094 -0.085 0.000 1.072 13 V CA -1.381 60.880 62.300 -0.064 0.000 0.937 13 V CB 2.481 34.281 31.823 -0.037 0.000 1.013 13 V HN 0.510 nan 8.190 nan 0.000 0.430 14 P HA 0.009 nan 4.420 nan 0.000 0.215 14 P C -2.260 175.001 177.300 -0.066 0.000 1.157 14 P CA 0.795 63.852 63.100 -0.073 0.000 0.863 14 P CB -0.816 30.849 31.700 -0.058 0.000 0.787 15 P HA 0.033 nan 4.420 nan 0.000 0.271 15 P C 0.670 177.949 177.300 -0.033 0.000 1.218 15 P CA 0.384 63.463 63.100 -0.035 0.000 0.780 15 P CB 0.293 31.979 31.700 -0.024 0.000 0.901 16 A N 3.267 126.075 122.820 -0.021 0.000 1.986 16 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 16 A C 2.119 179.708 177.584 0.008 0.000 1.171 16 A CA 2.227 54.261 52.037 -0.005 0.000 0.640 16 A CB -1.708 17.296 19.000 0.006 0.000 0.811 16 A HN 0.568 nan 8.150 nan 0.000 0.451 17 A N -1.157 121.666 122.820 0.005 0.000 2.024 17 A HA 0.261 4.581 4.320 -0.000 0.000 0.220 17 A C 2.072 179.667 177.584 0.018 0.000 1.164 17 A CA 1.612 53.656 52.037 0.011 0.000 0.643 17 A CB -1.375 17.629 19.000 0.007 0.000 0.806 17 A HN 2.066 nan 8.150 nan 0.000 0.451 18 G N -1.063 107.743 108.800 0.011 0.000 2.338 18 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.296 18 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.296 18 G C -0.167 174.750 174.900 0.028 0.000 1.040 18 G CA 0.295 45.407 45.100 0.020 0.000 1.004 18 G HN 0.319 nan 8.290 nan 0.000 0.509 19 L N -0.118 121.118 121.223 0.022 0.000 2.350 19 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 19 L C 1.341 178.235 176.870 0.040 0.000 1.099 19 L CA -0.744 54.114 54.840 0.030 0.000 0.808 19 L CB 1.219 43.290 42.059 0.020 0.000 1.149 19 L HN 0.011 nan 8.230 nan 0.000 0.442 20 V N 4.658 124.608 119.914 0.060 0.000 2.509 20 V HA 0.008 4.128 4.120 -0.000 0.000 0.297 20 V C -1.655 174.491 176.094 0.086 0.000 1.014 20 V CA -0.889 61.462 62.300 0.084 0.000 1.127 20 V CB -0.023 31.865 31.823 0.107 0.000 0.925 20 V HN 0.687 nan 8.190 nan 0.000 0.480 21 P HA 0.047 nan 4.420 nan 0.000 0.265 21 P C 0.660 177.990 177.300 0.050 0.000 1.187 21 P CA 0.240 63.422 63.100 0.137 0.000 0.766 21 P CB 0.632 32.489 31.700 0.261 0.000 0.820 22 A N 2.833 125.638 122.820 -0.026 0.000 2.070 22 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 22 A C 1.647 179.092 177.584 -0.232 0.000 1.159 22 A CA 1.602 53.577 52.037 -0.102 0.000 0.656 22 A CB -0.880 18.077 19.000 -0.072 0.000 0.800 22 A HN 0.475 nan 8.150 nan 0.000 0.453 23 D N -0.123 120.099 120.400 -0.297 0.000 2.218 23 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 23 D C 2.026 177.787 176.300 -0.899 0.000 0.976 23 D CA 1.259 54.958 54.000 -0.501 0.000 0.853 23 D CB -0.567 40.025 40.800 -0.346 0.000 0.939 23 D HN 0.447 nan 8.370 nan 0.000 0.481 24 G N 0.768 108.767 108.800 -1.334 0.000 2.422 24 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.218 24 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.218 24 G C 1.667 176.243 174.900 -0.540 0.000 1.146 24 G CA 0.970 45.180 45.100 -1.482 0.000 0.769 24 G HN 0.384 nan 8.290 nan 0.000 0.547 25 A N 0.108 122.721 122.820 -0.346 0.000 2.067 25 A HA 0.109 4.428 4.320 -0.000 0.000 0.219 25 A C 2.444 179.921 177.584 -0.179 0.000 1.158 25 A CA 1.047 52.993 52.037 -0.152 0.000 0.661 25 A CB -0.199 18.743 19.000 -0.096 0.000 0.801 25 A HN 0.269 nan 8.150 nan 0.000 0.452 26 R N -0.803 119.512 120.500 -0.307 0.000 2.080 26 R HA 0.138 4.478 4.340 -0.000 0.000 0.222 26 R C 1.913 177.971 176.300 -0.404 0.000 1.107 26 R CA 1.020 56.927 56.100 -0.321 0.000 0.980 26 R CB -0.438 29.586 30.300 -0.460 0.000 0.879 26 R HN 0.525 nan 8.270 nan 0.000 0.439 27 L N -1.222 119.651 121.223 -0.583 0.000 2.127 27 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 27 L C 0.418 176.868 176.870 -0.699 0.000 1.080 27 L CA 1.011 55.377 54.840 -0.791 0.000 0.768 27 L CB 0.101 41.613 42.059 -0.912 0.000 0.924 27 L HN 0.118 nan 8.230 nan 0.000 0.444 28 Y N -0.976 119.279 120.300 -0.074 0.000 2.477 28 Y HA 0.237 4.787 4.550 -0.000 0.000 0.340 28 Y C -1.691 174.298 175.900 0.148 0.000 0.987 28 Y CA -1.544 56.629 58.100 0.120 0.000 1.127 28 Y CB 0.226 38.897 38.460 0.352 0.000 1.139 28 Y HN -0.040 nan 8.280 nan 0.000 0.637 29 P HA -0.130 nan 4.420 nan 0.000 0.222 29 P C 0.322 177.699 177.300 0.130 0.000 1.147 29 P CA 1.460 64.625 63.100 0.108 0.000 0.790 29 P CB 0.554 32.279 31.700 0.041 0.000 0.780 30 D N -0.532 119.949 120.400 0.135 0.000 2.339 30 D HA 0.139 4.778 4.640 -0.000 0.000 0.217 30 D C 0.873 177.214 176.300 0.068 0.000 1.050 30 D CA 0.284 54.340 54.000 0.093 0.000 0.856 30 D CB 0.370 41.214 40.800 0.073 0.000 0.922 30 D HN 0.273 nan 8.370 nan 0.000 0.518 31 L N 1.741 123.015 121.223 0.085 0.000 2.344 31 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 31 L C -2.223 174.522 176.870 -0.208 0.000 1.035 31 L CA -1.891 52.876 54.840 -0.123 0.000 0.807 31 L CB 1.304 43.178 42.059 -0.308 0.000 1.237 31 L HN -0.274 nan 8.230 nan 0.000 0.442 32 P HA 0.382 nan 4.420 nan 0.000 0.292 32 P C -1.325 175.768 177.300 -0.346 0.000 1.326 32 P CA -0.046 62.939 63.100 -0.192 0.000 0.787 32 P CB 0.389 32.011 31.700 -0.129 0.000 0.903 33 F N 3.438 123.426 119.950 0.063 0.000 2.551 33 F HA 0.563 5.090 4.527 -0.000 0.000 0.316 33 F C 0.746 176.580 175.800 0.056 0.000 1.089 33 F CA -0.962 57.083 58.000 0.075 0.000 0.915 33 F CB 1.991 41.086 39.000 0.158 0.000 1.186 33 F HN 0.211 nan 8.300 nan 0.000 0.456 34 I N 0.285 120.990 120.570 0.224 0.000 3.145 34 I HA 1.048 5.218 4.170 -0.000 0.000 0.313 34 I C -1.138 175.051 176.117 0.120 0.000 1.122 34 I CA -1.180 60.204 61.300 0.141 0.000 0.987 34 I CB 2.226 40.274 38.000 0.081 0.000 1.236 34 I HN 0.626 nan 8.210 nan 0.000 0.453 35 A N 1.488 124.360 122.820 0.087 0.000 2.606 35 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 35 A C -1.227 176.397 177.584 0.068 0.000 1.082 35 A CA -0.535 51.542 52.037 0.066 0.000 0.685 35 A CB 1.823 20.855 19.000 0.055 0.000 1.284 35 A HN 0.779 nan 8.150 nan 0.000 0.408 36 S N -0.426 115.318 115.700 0.074 0.000 2.571 36 S HA 0.706 5.176 4.470 -0.000 0.000 0.284 36 S C -0.212 174.430 174.600 0.070 0.000 1.128 36 S CA 0.201 58.481 58.200 0.134 0.000 0.970 36 S CB 1.367 64.704 63.200 0.229 0.000 1.039 36 S HN 1.903 nan 8.310 nan 0.000 0.485 37 G N 3.176 112.000 108.800 0.039 0.000 2.379 37 G HA2 0.526 4.486 3.960 -0.000 0.000 0.327 37 G HA3 0.526 4.486 3.960 -0.000 0.000 0.327 37 G C 0.520 175.268 174.900 -0.253 0.000 1.145 37 G CA -0.728 44.320 45.100 -0.086 0.000 0.905 37 G HN 0.742 nan 8.290 nan 0.000 0.466 38 L N 2.107 123.106 121.223 -0.374 0.000 2.156 38 L HA 0.201 4.541 4.340 -0.000 0.000 0.208 38 L C 2.052 178.822 176.870 -0.166 0.000 1.095 38 L CA 1.215 55.774 54.840 -0.468 0.000 0.770 38 L CB -0.730 41.143 42.059 -0.310 0.000 0.914 38 L HN 0.940 nan 8.230 nan 0.000 0.439 39 G N 0.402 109.146 108.800 -0.094 0.000 2.512 39 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 39 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 39 G C -0.768 174.108 174.900 -0.040 0.000 1.246 39 G CA 0.110 45.187 45.100 -0.039 0.000 0.919 39 G HN 0.329 nan 8.290 nan 0.000 0.577 47 G N 0.874 109.566 108.800 -0.180 0.000 3.709 47 G HA2 0.118 4.078 3.960 -0.000 0.000 0.272 47 G HA3 0.118 4.078 3.960 -0.000 0.000 0.272 47 G C 0.919 175.712 174.900 -0.179 0.000 1.259 47 G CA -0.278 44.684 45.100 -0.232 0.000 1.512 47 G HN 0.351 nan 8.290 nan 0.000 0.625 48 Y N -1.807 118.499 120.300 0.011 0.000 2.333 48 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 48 Y C 1.851 177.819 175.900 0.113 0.000 1.144 48 Y CA 0.670 58.798 58.100 0.046 0.000 1.228 48 Y CB -0.129 38.334 38.460 0.006 0.000 0.985 48 Y HN 0.158 nan 8.280 nan 0.000 0.542 49 D N 1.439 121.924 120.400 0.143 0.000 2.123 49 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 49 D C 2.260 178.636 176.300 0.127 0.000 0.992 49 D CA 1.814 55.931 54.000 0.194 0.000 0.833 49 D CB -0.292 40.538 40.800 0.051 0.000 0.954 49 D HN 0.546 nan 8.370 nan 0.000 0.455 50 A N 0.206 123.063 122.820 0.060 0.000 1.975 50 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 50 A C 2.483 180.118 177.584 0.085 0.000 1.170 50 A CA 0.460 52.530 52.037 0.056 0.000 0.656 50 A CB -0.396 18.616 19.000 0.019 0.000 0.821 50 A HN 0.105 nan 8.150 nan 0.000 0.449 51 V N 0.443 120.424 119.914 0.110 0.000 2.261 51 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 51 V C 2.428 178.625 176.094 0.170 0.000 1.047 51 V CA 2.237 64.621 62.300 0.140 0.000 1.015 51 V CB -0.669 31.260 31.823 0.177 0.000 0.642 51 V HN 0.581 nan 8.190 nan 0.000 0.446 52 I N -0.226 120.478 120.570 0.222 0.000 2.179 52 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 52 I C 2.584 178.764 176.117 0.105 0.000 1.088 52 I CA 2.021 63.420 61.300 0.164 0.000 1.357 52 I CB -0.367 37.743 38.000 0.183 0.000 1.051 52 I HN 0.384 nan 8.210 nan 0.000 0.409 53 E N 0.658 120.923 120.200 0.107 0.000 2.051 53 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 53 E C 2.259 178.915 176.600 0.094 0.000 0.991 53 E CA 1.667 58.117 56.400 0.083 0.000 0.799 53 E CB 0.118 29.862 29.700 0.074 0.000 0.748 53 E HN 0.391 nan 8.360 nan 0.000 0.449 54 S N -0.084 115.685 115.700 0.115 0.000 2.368 54 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 54 S C 2.061 176.789 174.600 0.214 0.000 1.030 54 S CA 1.023 59.334 58.200 0.185 0.000 0.999 54 S CB -0.178 63.100 63.200 0.131 0.000 0.844 54 S HN 0.120 nan 8.310 nan 0.000 0.459 55 V N 1.559 121.543 119.914 0.117 0.000 2.287 55 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 55 V C 2.354 178.502 176.094 0.089 0.000 1.053 55 V CA 1.503 63.856 62.300 0.088 0.000 1.027 55 V CB -0.704 31.149 31.823 0.050 0.000 0.646 55 V HN 0.343 nan 8.190 nan 0.000 0.447 56 V N 0.455 120.407 119.914 0.064 0.000 2.343 56 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 56 V C 2.380 178.495 176.094 0.036 0.000 1.051 56 V CA 2.325 64.646 62.300 0.035 0.000 1.036 56 V CB -0.662 31.173 31.823 0.020 0.000 0.654 56 V HN 0.689 nan 8.190 nan 0.000 0.451 57 D N -0.499 119.931 120.400 0.050 0.000 2.104 57 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 57 D C 2.082 178.341 176.300 -0.068 0.000 0.994 57 D CA 1.792 55.785 54.000 -0.012 0.000 0.830 57 D CB -0.256 40.541 40.800 -0.005 0.000 0.959 57 D HN 0.586 nan 8.370 nan 0.000 0.452 58 H N -0.620 118.450 119.070 0.001 0.000 2.428 58 H HA 0.102 4.658 4.556 -0.000 0.000 0.296 58 H C 1.972 177.296 175.328 -0.006 0.000 1.062 58 H CA 0.986 57.033 56.048 -0.001 0.000 1.350 58 H CB 0.043 29.805 29.762 0.000 0.000 1.403 58 H HN 0.242 nan 8.280 nan 0.000 0.533 59 A N 1.536 124.408 122.820 0.087 0.000 1.902 59 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 59 A C 2.457 180.044 177.584 0.005 0.000 1.181 59 A CA 1.153 53.210 52.037 0.034 0.000 0.623 59 A CB -0.374 18.634 19.000 0.015 0.000 0.818 59 A HN 0.300 nan 8.150 nan 0.000 0.443 60 R N -0.777 119.717 120.500 -0.010 0.000 2.081 60 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 60 R C 2.481 178.761 176.300 -0.033 0.000 1.131 60 R CA 1.401 57.486 56.100 -0.025 0.000 0.960 60 R CB -0.293 29.987 30.300 -0.033 0.000 0.856 60 R HN 0.515 nan 8.270 nan 0.000 0.436 61 R N 0.583 121.051 120.500 -0.053 0.000 2.083 61 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 61 R C 2.388 178.676 176.300 -0.019 0.000 1.137 61 R CA 1.334 57.401 56.100 -0.056 0.000 0.951 61 R CB -0.494 29.743 30.300 -0.104 0.000 0.851 61 R HN 0.203 nan 8.270 nan 0.000 0.434 62 L N 0.761 121.985 121.223 0.002 0.000 2.083 62 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 62 L C 2.922 179.791 176.870 -0.002 0.000 1.083 62 L CA 1.192 56.039 54.840 0.011 0.000 0.752 62 L CB -0.510 41.563 42.059 0.023 0.000 0.899 62 L HN 0.321 nan 8.230 nan 0.000 0.433 63 Q N 0.859 120.654 119.800 -0.008 0.000 2.061 63 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 63 Q C 2.111 178.102 176.000 -0.015 0.000 0.984 63 Q CA 1.699 57.494 55.803 -0.014 0.000 0.846 63 Q CB 0.054 28.783 28.738 -0.017 0.000 0.902 63 Q HN 0.488 nan 8.270 nan 0.000 0.421 64 K N 0.001 120.391 120.400 -0.016 0.000 2.147 64 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 64 K C 2.060 178.653 176.600 -0.012 0.000 1.049 64 K CA 1.224 57.501 56.287 -0.016 0.000 0.936 64 K CB -0.017 32.471 32.500 -0.021 0.000 0.722 64 K HN 0.349 nan 8.250 nan 0.000 0.446 65 Q N -0.675 119.120 119.800 -0.008 0.000 2.435 65 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 65 Q C 0.773 176.771 176.000 -0.004 0.000 0.956 65 Q CA 0.716 56.517 55.803 -0.002 0.000 0.917 65 Q CB 0.587 29.329 28.738 0.006 0.000 0.997 65 Q HN 0.566 nan 8.270 nan 0.000 0.497 66 G N 0.133 108.927 108.800 -0.009 0.000 2.154 66 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.186 66 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.186 66 G C 0.094 174.983 174.900 -0.019 0.000 1.000 66 G CA -0.230 44.861 45.100 -0.014 0.000 0.664 66 G HN 0.452 nan 8.290 nan 0.000 0.513 67 A N 0.186 122.997 122.820 -0.016 0.000 2.477 67 A HA 0.754 5.074 4.320 -0.000 0.000 0.246 67 A C 1.564 179.129 177.584 -0.032 0.000 1.078 67 A CA 1.152 53.176 52.037 -0.022 0.000 0.770 67 A CB 0.706 19.699 19.000 -0.012 0.000 1.011 67 A HN 1.727 nan 8.150 nan 0.000 0.494 68 A N 2.087 124.880 122.820 -0.044 0.000 2.081 68 A HA 0.421 4.740 4.320 -0.000 0.000 0.214 68 A C 0.900 178.455 177.584 -0.049 0.000 1.158 68 A CA 1.342 53.350 52.037 -0.047 0.000 0.724 68 A CB -0.479 18.487 19.000 -0.058 0.000 0.826 68 A HN 2.041 nan 8.150 nan 0.000 0.463 69 V N -3.868 116.016 119.914 -0.050 0.000 3.049 69 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 69 V C -1.194 174.877 176.094 -0.039 0.000 1.148 69 V CA -0.899 61.371 62.300 -0.050 0.000 0.990 69 V CB 1.776 33.561 31.823 -0.064 0.000 1.039 69 V HN -0.016 nan 8.190 nan 0.000 0.430 70 V N 2.189 122.080 119.914 -0.039 0.000 2.588 70 V HA 0.737 4.857 4.120 -0.000 0.000 0.304 70 V C -0.063 176.003 176.094 -0.046 0.000 1.042 70 V CA -0.083 62.198 62.300 -0.032 0.000 0.877 70 V CB 1.804 33.614 31.823 -0.022 0.000 0.996 70 V HN 1.156 nan 8.190 nan 0.000 0.425 71 S N 3.984 119.650 115.700 -0.056 0.000 2.473 71 S HA 0.661 5.131 4.470 -0.000 0.000 0.307 71 S C -0.913 173.641 174.600 -0.076 0.000 1.094 71 S CA -0.550 57.604 58.200 -0.077 0.000 1.070 71 S CB 1.281 64.414 63.200 -0.110 0.000 1.019 71 S HN 0.635 nan 8.310 nan 0.000 0.480 72 L N 5.976 127.155 121.223 -0.072 0.000 2.315 72 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 72 L C -0.326 176.491 176.870 -0.088 0.000 1.089 72 L CA 0.604 55.402 54.840 -0.069 0.000 0.833 72 L CB 0.410 42.434 42.059 -0.058 0.000 1.170 72 L HN 0.681 nan 8.230 nan 0.000 0.442 73 M N 5.804 125.352 119.600 -0.088 0.000 3.106 73 M HA 0.463 4.943 4.480 -0.000 0.000 0.213 73 M C 0.131 176.393 176.300 -0.063 0.000 1.117 73 M CA -0.148 55.098 55.300 -0.091 0.000 0.900 73 M CB 0.227 32.752 32.600 -0.124 0.000 1.339 73 M HN 0.709 nan 8.290 nan 0.000 0.542 74 G N -0.105 108.660 108.800 -0.059 0.000 2.660 74 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 74 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 74 G C 0.253 175.129 174.900 -0.041 0.000 1.369 74 G CA -0.308 44.764 45.100 -0.047 0.000 0.912 74 G HN 0.278 nan 8.290 nan 0.000 0.479 75 T N 0.402 114.934 114.554 -0.036 0.000 2.698 75 T HA -0.115 4.235 4.350 -0.000 0.000 0.260 75 T C 2.686 177.252 174.700 -0.224 0.000 1.044 75 T CA 1.907 64.013 62.100 0.009 0.000 1.149 75 T CB -0.357 68.493 68.868 -0.028 0.000 0.864 75 T HN 0.544 nan 8.240 nan 0.000 0.419 76 S N 0.964 116.334 115.700 -0.549 0.000 2.353 76 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 76 S C 2.043 176.415 174.600 -0.380 0.000 1.035 76 S CA 1.009 58.598 58.200 -1.018 0.000 1.025 76 S CB -0.589 62.266 63.200 -0.576 0.000 0.902 76 S HN 0.174 nan 8.310 nan 0.000 0.440 77 L N 1.774 122.897 121.223 -0.167 0.000 2.043 77 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 77 L C 2.709 179.606 176.870 0.045 0.000 1.075 77 L CA 2.159 56.988 54.840 -0.018 0.000 0.752 77 L CB -1.492 40.556 42.059 -0.017 0.000 0.891 77 L HN 0.356 nan 8.230 nan 0.000 0.432 78 S N -2.089 113.573 115.700 -0.063 0.000 2.446 78 S HA 0.078 4.547 4.470 -0.000 0.000 0.225 78 S C 1.629 176.030 174.600 -0.331 0.000 1.016 78 S CA 0.546 58.618 58.200 -0.213 0.000 0.943 78 S CB -0.148 62.772 63.200 -0.466 0.000 0.786 78 S HN 0.301 nan 8.310 nan 0.000 0.508 79 F N -1.062 118.841 119.950 -0.078 0.000 2.592 79 F HA 0.316 4.843 4.527 -0.000 0.000 0.280 79 F C 1.612 177.605 175.800 0.322 0.000 1.083 79 F CA -0.122 57.852 58.000 -0.043 0.000 1.365 79 F CB -0.064 38.907 39.000 -0.048 0.000 1.100 79 F HN 0.049 nan 8.300 nan 0.000 0.633 80 Y N 0.987 121.422 120.300 0.225 0.000 2.421 80 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 80 Y C 1.679 177.621 175.900 0.070 0.000 1.136 80 Y CA 0.676 58.857 58.100 0.134 0.000 1.255 80 Y CB -0.789 37.712 38.460 0.070 0.000 0.991 80 Y HN 0.031 nan 8.280 nan 0.000 0.552 81 R N -0.423 120.175 120.500 0.162 0.000 2.393 81 R HA 0.389 4.729 4.340 -0.000 0.000 0.244 81 R C 0.666 177.033 176.300 0.113 0.000 0.920 81 R CA 0.504 56.568 56.100 -0.060 0.000 1.076 81 R CB 0.389 30.282 30.300 -0.679 0.000 1.119 81 R HN 0.257 nan 8.270 nan 0.000 0.524 82 G N -0.025 108.966 108.800 0.319 0.000 2.541 82 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 82 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 82 G C 0.267 175.360 174.900 0.322 0.000 1.286 82 G CA -0.499 44.781 45.100 0.301 0.000 0.894 82 G HN 0.075 nan 8.290 nan 0.000 0.575 83 A N -0.358 122.425 122.820 -0.062 0.000 1.897 83 A HA 0.468 4.788 4.320 -0.000 0.000 0.215 83 A C 2.899 180.457 177.584 -0.043 0.000 1.181 83 A CA 3.042 54.888 52.037 -0.318 0.000 0.620 83 A CB -0.901 17.700 19.000 -0.664 0.000 0.821 83 A HN 2.443 nan 8.150 nan 0.000 0.443 84 A N -0.939 121.880 122.820 -0.001 0.000 1.902 84 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 84 A C 2.052 179.681 177.584 0.076 0.000 1.181 84 A CA 1.594 53.645 52.037 0.023 0.000 0.623 84 A CB -0.756 18.254 19.000 0.017 0.000 0.818 84 A HN 0.698 nan 8.150 nan 0.000 0.443 85 F N 1.522 121.478 119.950 0.011 0.000 2.095 85 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 85 F C 2.006 177.833 175.800 0.045 0.000 1.104 85 F CA 2.168 60.183 58.000 0.025 0.000 1.232 85 F CB -0.479 38.551 39.000 0.050 0.000 0.987 85 F HN 0.357 nan 8.300 nan 0.000 0.475 86 N N 0.547 119.380 118.700 0.221 0.000 2.061 86 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 86 N C 1.825 177.302 175.510 -0.054 0.000 1.030 86 N CA 2.000 55.113 53.050 0.106 0.000 0.856 86 N CB -0.548 38.131 38.487 0.320 0.000 1.023 86 N HN 0.397 nan 8.380 nan 0.000 0.424 87 A N 0.022 122.826 122.820 -0.028 0.000 1.898 87 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 87 A C 2.347 179.870 177.584 -0.103 0.000 1.181 87 A CA 1.777 53.782 52.037 -0.053 0.000 0.620 87 A CB -1.226 17.753 19.000 -0.035 0.000 0.819 87 A HN 0.462 nan 8.150 nan 0.000 0.442 88 A N -0.540 122.195 122.820 -0.141 0.000 1.930 88 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 88 A C 2.104 179.553 177.584 -0.225 0.000 1.175 88 A CA 1.674 53.613 52.037 -0.163 0.000 0.627 88 A CB -0.574 18.333 19.000 -0.155 0.000 0.815 88 A HN 0.690 nan 8.150 nan 0.000 0.443 89 L N -0.252 120.745 121.223 -0.376 0.000 2.141 89 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 89 L C 2.343 179.096 176.870 -0.195 0.000 1.094 89 L CA 2.647 57.267 54.840 -0.366 0.000 0.763 89 L CB -0.984 40.724 42.059 -0.586 0.000 0.908 89 L HN 0.345 nan 8.230 nan 0.000 0.437 90 T N -1.169 113.290 114.554 -0.158 0.000 2.746 90 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 90 T C 1.965 176.616 174.700 -0.082 0.000 1.039 90 T CA 1.650 63.691 62.100 -0.099 0.000 1.142 90 T CB -0.335 68.488 68.868 -0.074 0.000 0.866 90 T HN 0.201 nan 8.240 nan 0.000 0.444 91 V N 1.742 121.605 119.914 -0.085 0.000 2.343 91 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 91 V C 2.879 178.936 176.094 -0.062 0.000 1.051 91 V CA 1.690 63.950 62.300 -0.066 0.000 1.036 91 V CB -1.203 30.583 31.823 -0.061 0.000 0.654 91 V HN 0.529 nan 8.190 nan 0.000 0.451 92 A N -0.646 122.128 122.820 -0.077 0.000 1.940 92 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 92 A C 2.230 179.785 177.584 -0.048 0.000 1.176 92 A CA 2.328 54.328 52.037 -0.062 0.000 0.631 92 A CB -0.473 18.480 19.000 -0.077 0.000 0.814 92 A HN 0.515 nan 8.150 nan 0.000 0.446 93 M N -1.477 118.090 119.600 -0.054 0.000 2.132 93 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 93 M C 2.406 178.685 176.300 -0.035 0.000 1.065 93 M CA 1.511 56.788 55.300 -0.039 0.000 1.122 93 M CB -0.256 32.318 32.600 -0.043 0.000 1.365 93 M HN 0.424 nan 8.290 nan 0.000 0.411 94 R N 0.771 121.247 120.500 -0.040 0.000 2.075 94 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 94 R C 1.699 177.981 176.300 -0.030 0.000 1.126 94 R CA 1.453 57.531 56.100 -0.035 0.000 0.963 94 R CB -0.242 30.035 30.300 -0.038 0.000 0.858 94 R HN 0.347 nan 8.270 nan 0.000 0.435 95 E N 0.474 120.656 120.200 -0.031 0.000 2.110 95 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 95 E C 1.832 178.418 176.600 -0.022 0.000 0.988 95 E CA 1.240 57.624 56.400 -0.026 0.000 0.804 95 E CB -0.204 29.481 29.700 -0.026 0.000 0.745 95 E HN 0.438 nan 8.360 nan 0.000 0.458 96 A N 0.124 122.931 122.820 -0.022 0.000 2.015 96 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 96 A C 2.252 179.825 177.584 -0.018 0.000 1.163 96 A CA 1.858 53.884 52.037 -0.018 0.000 0.646 96 A CB -0.132 18.859 19.000 -0.015 0.000 0.806 96 A HN 0.213 nan 8.150 nan 0.000 0.448 97 T N -3.277 111.265 114.554 -0.020 0.000 2.989 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 97 T C 1.208 175.895 174.700 -0.021 0.000 0.981 97 T CA 1.151 63.239 62.100 -0.020 0.000 0.980 97 T CB 0.278 69.133 68.868 -0.020 0.000 1.133 97 T HN 1.379 nan 8.240 nan 0.000 0.489 98 G N 1.611 110.397 108.800 -0.023 0.000 2.148 98 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 98 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 98 G C -0.035 174.849 174.900 -0.026 0.000 0.981 98 G CA 0.429 45.515 45.100 -0.023 0.000 0.670 98 G HN 0.524 nan 8.290 nan 0.000 0.528 99 L N -0.005 121.201 121.223 -0.028 0.000 2.322 99 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 99 L C -2.105 174.744 176.870 -0.035 0.000 1.012 99 L CA -2.673 52.148 54.840 -0.031 0.000 0.815 99 L CB 1.829 43.870 42.059 -0.031 0.000 1.295 99 L HN -0.191 nan 8.230 nan 0.000 0.438 100 P HA 0.091 nan 4.420 nan 0.000 0.267 100 P C -1.134 176.138 177.300 -0.046 0.000 1.205 100 P CA -0.194 62.880 63.100 -0.044 0.000 0.765 100 P CB 0.441 32.111 31.700 -0.051 0.000 0.828 101 C N 2.014 121.286 119.300 -0.046 0.000 2.779 101 C HA 0.862 5.322 4.460 -0.000 0.000 0.314 101 C C 0.353 175.312 174.990 -0.051 0.000 1.231 101 C CA -0.029 58.961 59.018 -0.048 0.000 1.652 101 C CB 2.189 29.902 27.740 -0.045 0.000 2.198 101 C HN 0.603 nan 8.230 nan 0.000 0.483 102 T N -0.038 114.482 114.554 -0.055 0.000 2.711 102 T HA 0.819 5.169 4.350 -0.000 0.000 0.302 102 T C -1.153 173.508 174.700 -0.065 0.000 1.373 102 T CA 0.009 62.076 62.100 -0.056 0.000 1.000 102 T CB 1.727 70.561 68.868 -0.056 0.000 1.483 102 T HN 1.060 nan 8.240 nan 0.000 0.499 103 T N -0.501 114.010 114.554 -0.071 0.000 2.883 103 T HA 0.442 4.792 4.350 -0.000 0.000 0.301 103 T C 1.211 175.839 174.700 -0.120 0.000 1.158 103 T CA -0.668 61.371 62.100 -0.101 0.000 1.007 103 T CB 1.424 70.222 68.868 -0.118 0.000 1.186 103 T HN 0.662 nan 8.240 nan 0.000 0.499 104 M N 1.244 120.757 119.600 -0.143 0.000 2.267 104 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 104 M C 1.954 178.114 176.300 -0.234 0.000 1.063 104 M CA 1.528 56.756 55.300 -0.121 0.000 1.090 104 M CB -0.411 32.145 32.600 -0.074 0.000 1.392 104 M HN 0.785 nan 8.290 nan 0.000 0.422 105 S N -0.407 114.966 115.700 -0.545 0.000 2.357 105 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 105 S C 1.693 176.121 174.600 -0.286 0.000 1.031 105 S CA 1.808 59.413 58.200 -0.991 0.000 0.982 105 S CB -0.311 62.127 63.200 -1.271 0.000 0.853 105 S HN 0.542 nan 8.310 nan 0.000 0.458 106 T N 2.464 116.954 114.554 -0.107 0.000 2.684 106 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 106 T C 2.080 176.829 174.700 0.083 0.000 1.036 106 T CA 1.342 63.468 62.100 0.043 0.000 1.148 106 T CB -0.539 68.341 68.868 0.019 0.000 0.863 106 T HN 0.450 nan 8.240 nan 0.000 0.436 107 A N 0.890 123.748 122.820 0.063 0.000 1.883 107 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 107 A C 2.608 180.318 177.584 0.209 0.000 1.186 107 A CA 1.568 53.703 52.037 0.163 0.000 0.624 107 A CB -1.133 17.946 19.000 0.132 0.000 0.822 107 A HN 0.346 nan 8.150 nan 0.000 0.444 108 V N 0.025 120.028 119.914 0.148 0.000 2.287 108 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 108 V C 2.611 178.810 176.094 0.176 0.000 1.053 108 V CA 2.155 64.558 62.300 0.173 0.000 1.027 108 V CB -0.763 31.225 31.823 0.274 0.000 0.646 108 V HN 0.580 nan 8.190 nan 0.000 0.447 109 L N -0.199 121.148 121.223 0.205 0.000 2.012 109 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 109 L C 2.276 179.250 176.870 0.173 0.000 1.073 109 L CA 2.245 57.212 54.840 0.211 0.000 0.748 109 L CB -0.754 41.453 42.059 0.247 0.000 0.891 109 L HN 0.444 nan 8.230 nan 0.000 0.431 110 N N -0.680 118.141 118.700 0.202 0.000 2.120 110 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 110 N C 1.852 177.532 175.510 0.283 0.000 1.024 110 N CA 0.943 54.151 53.050 0.263 0.000 0.852 110 N CB -0.252 38.434 38.487 0.332 0.000 1.003 110 N HN 0.377 nan 8.380 nan 0.000 0.424 111 G N 1.334 110.239 108.800 0.175 0.000 2.414 111 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.215 111 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.215 111 G C 1.490 176.309 174.900 -0.134 0.000 1.188 111 G CA 0.405 45.367 45.100 -0.230 0.000 0.783 111 G HN 0.113 nan 8.290 nan 0.000 0.537 112 L N -0.222 120.991 121.223 -0.016 0.000 2.042 112 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 112 L C 3.161 180.042 176.870 0.020 0.000 1.076 112 L CA 1.282 56.126 54.840 0.006 0.000 0.749 112 L CB -0.330 41.764 42.059 0.059 0.000 0.893 112 L HN 0.132 nan 8.230 nan 0.000 0.432 113 R N -0.346 120.187 120.500 0.055 0.000 2.081 113 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 113 R C 2.448 178.782 176.300 0.056 0.000 1.131 113 R CA 1.252 57.390 56.100 0.063 0.000 0.960 113 R CB -0.487 29.866 30.300 0.087 0.000 0.856 113 R HN 0.369 nan 8.270 nan 0.000 0.436 114 A N 0.899 123.757 122.820 0.064 0.000 1.933 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 114 A C 1.914 179.503 177.584 0.008 0.000 1.175 114 A CA 1.169 53.248 52.037 0.070 0.000 0.628 114 A CB -0.370 18.703 19.000 0.120 0.000 0.814 114 A HN 0.212 nan 8.150 nan 0.000 0.444 115 L N -0.876 120.322 121.223 -0.041 0.000 2.612 115 L HA 0.198 4.538 4.340 -0.000 0.000 0.230 115 L C 1.537 178.401 176.870 -0.009 0.000 1.140 115 L CA 0.415 55.228 54.840 -0.045 0.000 0.896 115 L CB -0.292 41.715 42.059 -0.088 0.000 1.065 115 L HN 0.568 nan 8.230 nan 0.000 0.447 116 G N 0.403 109.210 108.800 0.010 0.000 2.198 116 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 116 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 116 G C 0.124 175.038 174.900 0.025 0.000 1.025 116 G CA 0.107 45.220 45.100 0.021 0.000 0.769 116 G HN 0.142 nan 8.290 nan 0.000 0.507 117 V N 0.411 120.339 119.914 0.024 0.000 2.368 117 V HA 0.430 4.550 4.120 -0.000 0.000 0.266 117 V C 1.421 177.541 176.094 0.043 0.000 1.045 117 V CA 0.518 62.839 62.300 0.034 0.000 0.899 117 V CB 1.183 33.024 31.823 0.031 0.000 1.006 117 V HN 0.490 nan 8.190 nan 0.000 0.470 118 R N 4.073 124.598 120.500 0.042 0.000 2.103 118 R HA 0.255 4.595 4.340 -0.000 0.000 0.212 118 R C 0.829 177.155 176.300 0.043 0.000 1.107 118 R CA 0.130 56.255 56.100 0.042 0.000 1.025 118 R CB 0.383 30.703 30.300 0.034 0.000 0.929 118 R HN 0.540 nan 8.270 nan 0.000 0.456 119 R N 1.017 121.541 120.500 0.040 0.000 2.198 119 R HA 0.261 4.601 4.340 -0.000 0.000 0.339 119 R C -1.391 174.938 176.300 0.048 0.000 1.020 119 R CA -0.222 55.898 56.100 0.035 0.000 0.864 119 R CB 2.098 32.411 30.300 0.021 0.000 1.105 119 R HN -0.022 nan 8.270 nan 0.000 0.463 120 V N 2.916 122.858 119.914 0.047 0.000 2.531 120 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 120 V C -0.527 175.597 176.094 0.050 0.000 1.034 120 V CA -0.564 61.772 62.300 0.060 0.000 0.865 120 V CB 1.644 33.505 31.823 0.063 0.000 0.995 120 V HN 0.882 nan 8.190 nan 0.000 0.424 121 A N 6.659 129.521 122.820 0.071 0.000 2.340 121 A HA 0.815 5.134 4.320 -0.000 0.000 0.268 121 A C -0.880 176.735 177.584 0.052 0.000 1.100 121 A CA -0.395 51.677 52.037 0.058 0.000 0.803 121 A CB 0.707 19.767 19.000 0.099 0.000 1.043 121 A HN 0.860 nan 8.150 nan 0.000 0.488 122 L N 1.253 122.494 121.223 0.029 0.000 2.322 122 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 122 L C 0.251 177.131 176.870 0.017 0.000 1.014 122 L CA 0.272 55.120 54.840 0.013 0.000 0.815 122 L CB 1.942 43.995 42.059 -0.009 0.000 1.247 122 L HN 0.804 nan 8.230 nan 0.000 0.421 123 A N 2.070 124.900 122.820 0.017 0.000 2.353 123 A HA 0.857 5.177 4.320 -0.000 0.000 0.299 123 A C -0.692 176.904 177.584 0.020 0.000 1.089 123 A CA -0.416 51.635 52.037 0.024 0.000 0.736 123 A CB 1.207 20.228 19.000 0.036 0.000 1.195 123 A HN 0.553 nan 8.150 nan 0.000 0.447 124 T N 1.563 116.134 114.554 0.028 0.000 2.876 124 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 124 T C 1.288 176.031 174.700 0.070 0.000 1.014 124 T CA 0.231 62.362 62.100 0.050 0.000 0.986 124 T CB 1.828 70.734 68.868 0.063 0.000 1.021 124 T HN 1.048 nan 8.240 nan 0.000 0.458 125 A N 2.454 125.323 122.820 0.081 0.000 1.972 125 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 125 A C 1.198 178.871 177.584 0.149 0.000 1.169 125 A CA 0.991 53.077 52.037 0.082 0.000 0.635 125 A CB -0.676 18.354 19.000 0.050 0.000 0.810 125 A HN 0.869 nan 8.150 nan 0.000 0.446 126 Y N -0.095 120.209 120.300 0.006 0.000 3.008 126 Y HA 0.347 4.897 4.550 -0.000 0.000 0.517 126 Y C 0.822 176.726 175.900 0.006 0.000 1.491 126 Y CA -0.194 57.912 58.100 0.010 0.000 2.184 126 Y CB 0.017 38.489 38.460 0.020 0.000 1.777 126 Y HN 0.315 nan 8.280 nan 0.000 0.670 127 I N -1.631 118.792 120.570 -0.245 0.000 2.924 127 I HA 0.237 4.407 4.170 -0.000 0.000 0.316 127 I C 0.487 176.489 176.117 -0.192 0.000 1.014 127 I CA -0.873 60.267 61.300 -0.267 0.000 1.106 127 I CB 0.997 38.738 38.000 -0.432 0.000 1.311 127 I HN 0.462 nan 8.210 nan 0.000 0.502 128 D N 1.259 121.577 120.400 -0.138 0.000 2.190 128 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 128 D C 1.399 177.622 176.300 -0.127 0.000 0.992 128 D CA 2.152 56.090 54.000 -0.103 0.000 0.854 128 D CB -0.140 40.610 40.800 -0.083 0.000 0.936 128 D HN 0.852 nan 8.370 nan 0.000 0.462 129 D N -0.262 120.033 120.400 -0.176 0.000 2.178 129 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 129 D C 2.026 178.195 176.300 -0.218 0.000 0.980 129 D CA 0.539 54.419 54.000 -0.200 0.000 0.842 129 D CB 0.286 40.952 40.800 -0.222 0.000 0.948 129 D HN -0.053 nan 8.370 nan 0.000 0.472 130 V N 0.716 120.534 119.914 -0.159 0.000 2.295 130 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 130 V C 2.182 178.230 176.094 -0.077 0.000 1.049 130 V CA 1.735 64.013 62.300 -0.038 0.000 1.024 130 V CB -0.698 31.166 31.823 0.068 0.000 0.648 130 V HN 0.310 nan 8.190 nan 0.000 0.447 131 N N 0.166 118.819 118.700 -0.078 0.000 2.120 131 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 131 N C 1.861 177.325 175.510 -0.077 0.000 1.024 131 N CA 1.573 54.580 53.050 -0.072 0.000 0.852 131 N CB -0.303 38.154 38.487 -0.050 0.000 1.003 131 N HN 0.619 nan 8.380 nan 0.000 0.424 132 E N 0.291 120.435 120.200 -0.093 0.000 2.038 132 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 132 E C 2.018 178.568 176.600 -0.084 0.000 1.000 132 E CA 0.843 57.192 56.400 -0.085 0.000 0.803 132 E CB 0.040 29.678 29.700 -0.102 0.000 0.750 132 E HN 0.103 nan 8.360 nan 0.000 0.448 133 R N 0.620 121.025 120.500 -0.157 0.000 2.096 133 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 133 R C 2.349 178.666 176.300 0.028 0.000 1.127 133 R CA 0.946 56.965 56.100 -0.135 0.000 0.968 133 R CB -0.664 29.351 30.300 -0.476 0.000 0.861 133 R HN 0.281 nan 8.270 nan 0.000 0.440 134 L N -0.348 120.840 121.223 -0.059 0.000 2.056 134 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 134 L C 2.522 179.440 176.870 0.079 0.000 1.078 134 L CA 1.327 56.090 54.840 -0.128 0.000 0.749 134 L CB -0.731 41.093 42.059 -0.391 0.000 0.901 134 L HN 0.125 nan 8.230 nan 0.000 0.433 135 A N 0.353 123.194 122.820 0.036 0.000 1.902 135 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 135 A C 2.568 180.215 177.584 0.104 0.000 1.181 135 A CA 1.729 53.803 52.037 0.063 0.000 0.623 135 A CB -0.614 18.396 19.000 0.016 0.000 0.818 135 A HN 0.395 nan 8.150 nan 0.000 0.443 136 A N -1.155 121.726 122.820 0.102 0.000 1.902 136 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 136 A C 2.072 179.756 177.584 0.167 0.000 1.181 136 A CA 1.587 53.687 52.037 0.105 0.000 0.623 136 A CB -0.774 18.274 19.000 0.080 0.000 0.818 136 A HN 0.671 nan 8.150 nan 0.000 0.443 137 F N 0.566 120.593 119.950 0.128 0.000 2.095 137 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 137 F C 1.960 177.855 175.800 0.159 0.000 1.104 137 F CA 2.014 60.129 58.000 0.193 0.000 1.232 137 F CB -0.177 39.056 39.000 0.388 0.000 0.987 137 F HN 0.156 nan 8.300 nan 0.000 0.475 138 L N -0.301 121.176 121.223 0.424 0.000 2.056 138 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 138 L C 2.792 179.729 176.870 0.111 0.000 1.078 138 L CA 1.043 56.059 54.840 0.293 0.000 0.749 138 L CB -1.184 41.023 42.059 0.246 0.000 0.901 138 L HN 0.231 nan 8.230 nan 0.000 0.433 139 A N 0.008 122.877 122.820 0.082 0.000 1.933 139 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 139 A C 2.146 179.726 177.584 -0.007 0.000 1.175 139 A CA 1.622 53.679 52.037 0.034 0.000 0.628 139 A CB -0.443 18.575 19.000 0.030 0.000 0.814 139 A HN 0.420 nan 8.150 nan 0.000 0.444 140 E N -0.168 120.008 120.200 -0.040 0.000 2.130 140 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 140 E C 1.335 177.868 176.600 -0.111 0.000 0.998 140 E CA 1.329 57.673 56.400 -0.093 0.000 0.806 140 E CB -0.039 29.561 29.700 -0.167 0.000 0.738 140 E HN 0.545 nan 8.360 nan 0.000 0.459 141 E N -0.148 119.976 120.200 -0.127 0.000 2.465 141 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 141 E C 0.463 177.054 176.600 -0.014 0.000 1.053 141 E CA 0.707 57.055 56.400 -0.087 0.000 0.869 141 E CB 0.675 30.321 29.700 -0.090 0.000 0.977 141 E HN 0.256 nan 8.360 nan 0.000 0.483 142 S N -1.011 114.686 115.700 -0.005 0.000 3.171 142 S HA -0.182 4.288 4.470 -0.000 0.000 0.279 142 S C 0.409 175.025 174.600 0.028 0.000 1.294 142 S CA 0.378 58.584 58.200 0.009 0.000 1.077 142 S CB -2.385 60.818 63.200 0.004 0.000 1.298 142 S HN 0.267 nan 8.310 nan 0.000 0.666 143 L N 0.706 121.957 121.223 0.046 0.000 2.475 143 L HA 0.616 4.956 4.340 -0.000 0.000 0.253 143 L C 0.721 177.619 176.870 0.047 0.000 1.198 143 L CA -0.837 54.037 54.840 0.057 0.000 0.814 143 L CB 0.740 42.850 42.059 0.086 0.000 1.134 143 L HN 0.217 nan 8.230 nan 0.000 0.478 144 V N 1.465 121.404 119.914 0.042 0.000 2.304 144 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 144 V C -2.264 173.848 176.094 0.030 0.000 1.018 144 V CA -1.591 60.727 62.300 0.030 0.000 0.814 144 V CB 1.051 32.886 31.823 0.019 0.000 1.021 144 V HN 0.577 nan 8.190 nan 0.000 0.440 145 P HA 0.317 nan 4.420 nan 0.000 0.275 145 P C 0.514 177.818 177.300 0.007 0.000 1.227 145 P CA 0.118 63.233 63.100 0.025 0.000 0.781 145 P CB 1.194 32.911 31.700 0.027 0.000 0.906 146 T N -0.152 114.402 114.554 -0.001 0.000 2.638 146 T HA 0.469 4.819 4.350 -0.000 0.000 0.169 146 T C 0.882 175.565 174.700 -0.029 0.000 0.790 146 T CA 0.060 62.147 62.100 -0.022 0.000 1.151 146 T CB -0.658 68.187 68.868 -0.039 0.000 2.581 146 T HN 0.316 nan 8.240 nan 0.000 0.391 150 S N 0.014 115.719 115.700 0.008 0.000 2.685 150 S HA 0.662 5.131 4.470 -0.000 0.000 0.282 150 S C -0.285 174.330 174.600 0.026 0.000 1.159 150 S CA -0.753 57.458 58.200 0.018 0.000 0.833 150 S CB 1.719 64.919 63.200 -0.000 0.000 1.151 150 S HN 0.248 nan 8.310 nan 0.000 0.485 151 L N 0.870 122.120 121.223 0.045 0.000 2.435 151 L HA 0.685 5.025 4.340 -0.000 0.000 0.195 151 L C 1.382 178.284 176.870 0.054 0.000 1.072 151 L CA 1.847 56.715 54.840 0.046 0.000 0.833 151 L CB -1.119 40.971 42.059 0.051 0.000 1.081 151 L HN 1.388 nan 8.230 nan 0.000 0.485 152 G N -0.127 108.728 108.800 0.092 0.000 2.539 152 G HA2 0.201 4.161 3.960 -0.000 0.000 0.686 152 G HA3 0.201 4.161 3.960 -0.000 0.000 0.686 152 G C -1.217 173.775 174.900 0.154 0.000 1.258 152 G CA -0.575 44.590 45.100 0.108 0.000 0.846 152 G HN -0.036 nan 8.290 nan 0.000 0.647 160 A N 2.461 125.272 122.820 -0.016 0.000 2.959 160 A HA 0.622 4.941 4.320 -0.000 0.000 0.280 160 A C 0.504 178.083 177.584 -0.008 0.000 0.953 160 A CA -0.507 51.521 52.037 -0.014 0.000 1.047 160 A CB 0.062 19.052 19.000 -0.017 0.000 1.147 160 A HN 0.895 nan 8.150 nan 0.000 0.489 161 R N -0.274 120.223 120.500 -0.005 0.000 2.317 161 R HA 0.146 4.486 4.340 -0.000 0.000 0.208 161 R C 0.427 176.727 176.300 0.001 0.000 0.914 161 R CA 0.393 56.492 56.100 -0.001 0.000 1.060 161 R CB 0.178 30.478 30.300 0.001 0.000 1.015 161 R HN 0.419 nan 8.270 nan 0.000 0.498 162 V N 2.221 122.136 119.914 0.001 0.000 2.455 162 V HA 0.198 4.318 4.120 -0.000 0.000 0.273 162 V C -0.896 175.199 176.094 0.002 0.000 1.045 162 V CA -0.725 61.577 62.300 0.004 0.000 0.976 162 V CB 0.465 32.291 31.823 0.006 0.000 0.993 162 V HN 0.364 nan 8.190 nan 0.000 0.475 163 D N 3.681 124.082 120.400 0.003 0.000 2.437 163 D HA 0.312 4.952 4.640 -0.000 0.000 0.259 163 D C 1.031 177.333 176.300 0.003 0.000 1.118 163 D CA -0.200 53.801 54.000 0.002 0.000 1.017 163 D CB 0.880 41.680 40.800 0.001 0.000 1.120 163 D HN 0.381 nan 8.370 nan 0.000 0.541 164 T N -0.210 114.345 114.554 0.003 0.000 2.699 164 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 164 T C 1.906 176.609 174.700 0.005 0.000 1.036 164 T CA 2.125 64.227 62.100 0.005 0.000 1.147 164 T CB -0.617 68.253 68.868 0.004 0.000 0.862 164 T HN 0.588 nan 8.240 nan 0.000 0.446 165 A N 1.531 124.353 122.820 0.003 0.000 1.927 165 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 165 A C 2.583 180.170 177.584 0.006 0.000 1.185 165 A CA 2.613 54.652 52.037 0.003 0.000 0.639 165 A CB -1.186 17.815 19.000 0.002 0.000 0.820 165 A HN 0.676 nan 8.150 nan 0.000 0.451 166 T N -3.369 111.189 114.554 0.008 0.000 3.009 166 T HA 0.096 4.446 4.350 -0.000 0.000 0.258 166 T C 1.646 176.355 174.700 0.014 0.000 1.063 166 T CA 0.858 62.965 62.100 0.011 0.000 1.139 166 T CB -0.269 68.606 68.868 0.011 0.000 0.890 166 T HN 0.058 nan 8.240 nan 0.000 0.471 167 L N 1.713 122.944 121.223 0.014 0.000 2.013 167 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 167 L C 2.852 179.731 176.870 0.015 0.000 1.073 167 L CA 1.109 55.959 54.840 0.016 0.000 0.753 167 L CB -1.265 40.802 42.059 0.014 0.000 0.890 167 L HN 0.182 nan 8.230 nan 0.000 0.432 168 V N -0.183 119.737 119.914 0.011 0.000 2.287 168 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 168 V C 2.334 178.434 176.094 0.011 0.000 1.053 168 V CA 1.993 64.296 62.300 0.006 0.000 1.027 168 V CB -0.719 31.104 31.823 -0.000 0.000 0.646 168 V HN 0.526 nan 8.190 nan 0.000 0.447 169 D N -0.328 120.080 120.400 0.013 0.000 2.104 169 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 169 D C 2.193 178.509 176.300 0.027 0.000 0.994 169 D CA 1.488 55.499 54.000 0.018 0.000 0.830 169 D CB -0.186 40.624 40.800 0.016 0.000 0.959 169 D HN 0.322 nan 8.370 nan 0.000 0.452 170 L N 0.169 121.408 121.223 0.026 0.000 1.990 170 L HA -0.240 4.099 4.340 -0.000 0.000 0.213 170 L C 2.245 179.140 176.870 0.042 0.000 1.072 170 L CA 1.825 56.684 54.840 0.032 0.000 0.755 170 L CB -0.590 41.487 42.059 0.029 0.000 0.889 170 L HN 0.389 nan 8.230 nan 0.000 0.432 171 C N -1.071 118.253 119.300 0.039 0.000 2.413 171 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 171 C C 2.773 177.811 174.990 0.079 0.000 1.236 171 C CA 0.761 59.809 59.018 0.051 0.000 1.735 171 C CB -0.810 26.947 27.740 0.027 0.000 2.031 171 C HN 0.482 nan 8.230 nan 0.000 0.474 172 V N 0.914 120.863 119.914 0.058 0.000 2.392 172 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 172 V C 2.576 178.746 176.094 0.127 0.000 1.059 172 V CA 1.869 64.221 62.300 0.086 0.000 1.051 172 V CB -0.674 31.176 31.823 0.045 0.000 0.658 172 V HN 0.525 nan 8.190 nan 0.000 0.455 173 R N 0.002 120.552 120.500 0.083 0.000 2.073 173 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 173 R C 2.481 178.824 176.300 0.072 0.000 1.120 173 R CA 1.309 57.449 56.100 0.068 0.000 0.967 173 R CB -0.572 29.753 30.300 0.042 0.000 0.862 173 R HN 0.526 nan 8.270 nan 0.000 0.436 174 A N 1.025 123.894 122.820 0.082 0.000 1.883 174 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 174 A C 1.984 179.621 177.584 0.088 0.000 1.186 174 A CA 1.243 53.322 52.037 0.071 0.000 0.624 174 A CB -0.686 18.358 19.000 0.073 0.000 0.822 174 A HN 0.357 nan 8.150 nan 0.000 0.444 175 F N 0.670 120.620 119.950 0.000 0.000 2.134 175 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 175 F C 2.277 178.077 175.800 0.000 0.000 1.097 175 F CA 2.145 60.145 58.000 0.001 0.000 1.264 175 F CB -0.129 38.872 39.000 0.001 0.000 1.001 175 F HN 0.334 nan 8.300 nan 0.000 0.479 176 E N 0.038 120.308 120.200 0.117 0.000 2.204 176 E HA -0.182 4.167 4.350 -0.000 0.000 0.195 176 E C 2.265 178.816 176.600 -0.081 0.000 0.990 176 E CA 0.676 57.081 56.400 0.008 0.000 0.821 176 E CB -0.309 29.439 29.700 0.079 0.000 0.750 176 E HN 0.513 nan 8.360 nan 0.000 0.477 177 A N 1.073 123.856 122.820 -0.062 0.000 2.024 177 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 177 A C 1.421 178.929 177.584 -0.126 0.000 1.164 177 A CA 1.472 53.466 52.037 -0.071 0.000 0.643 177 A CB 0.039 19.015 19.000 -0.041 0.000 0.806 177 A HN 0.189 nan 8.150 nan 0.000 0.451 178 A N -0.958 121.726 122.820 -0.226 0.000 3.007 178 A HA 0.573 4.893 4.320 -0.000 0.000 0.314 178 A C -1.976 175.288 177.584 -0.533 0.000 1.153 178 A CA -0.687 51.186 52.037 -0.274 0.000 0.780 178 A CB 0.610 19.502 19.000 -0.179 0.000 1.258 178 A HN 0.108 nan 8.150 nan 0.000 0.460 179 P HA -0.092 nan 4.420 nan 0.000 0.239 179 P C 0.137 177.140 177.300 -0.495 0.000 1.184 179 P CA 1.121 63.723 63.100 -0.829 0.000 0.760 179 P CB -0.001 31.510 31.700 -0.316 0.000 0.884 180 D N -1.649 118.572 120.400 -0.298 0.000 2.349 180 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 180 D C 0.461 176.715 176.300 -0.076 0.000 1.029 180 D CA -0.005 53.920 54.000 -0.124 0.000 0.879 180 D CB -0.589 40.161 40.800 -0.084 0.000 0.906 180 D HN -0.060 nan 8.370 nan 0.000 0.528 181 S N 0.651 116.263 115.700 -0.147 0.000 2.579 181 S HA 0.029 4.499 4.470 -0.000 0.000 0.275 181 S C 0.668 175.371 174.600 0.171 0.000 1.345 181 S CA -0.505 57.703 58.200 0.013 0.000 1.031 181 S CB 1.058 64.268 63.200 0.016 0.000 0.892 181 S HN 0.132 nan 8.310 nan 0.000 0.529 182 D N 0.818 121.294 120.400 0.127 0.000 2.289 182 D HA 0.228 4.868 4.640 -0.000 0.000 0.207 182 D C 0.956 177.328 176.300 0.121 0.000 0.966 182 D CA 0.688 54.757 54.000 0.115 0.000 0.868 182 D CB 0.146 40.986 40.800 0.067 0.000 0.943 182 D HN 0.650 nan 8.370 nan 0.000 0.514 183 G N -0.596 108.290 108.800 0.144 0.000 2.441 183 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 183 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 183 G C -1.761 173.209 174.900 0.117 0.000 1.393 183 G CA -0.819 44.338 45.100 0.095 0.000 0.796 183 G HN 0.000 nan 8.290 nan 0.000 0.494 184 I N 0.007 120.621 120.570 0.072 0.000 2.545 184 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 184 I C -1.068 175.075 176.117 0.043 0.000 1.040 184 I CA -0.948 60.397 61.300 0.076 0.000 1.068 184 I CB 2.271 40.314 38.000 0.071 0.000 1.251 184 I HN 0.393 nan 8.210 nan 0.000 0.424 185 L N 7.004 128.251 121.223 0.039 0.000 2.280 185 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 185 L C -1.235 175.643 176.870 0.013 0.000 1.023 185 L CA -0.423 54.431 54.840 0.022 0.000 0.819 185 L CB 1.261 43.328 42.059 0.013 0.000 1.212 185 L HN 0.478 nan 8.230 nan 0.000 0.420 186 L N 5.503 126.737 121.223 0.017 0.000 2.282 186 L HA 0.781 5.121 4.340 -0.000 0.000 0.288 186 L C -0.072 176.806 176.870 0.014 0.000 1.033 186 L CA 0.387 55.239 54.840 0.019 0.000 0.807 186 L CB 1.283 43.358 42.059 0.027 0.000 1.209 186 L HN 0.862 nan 8.230 nan 0.000 0.423 190 G N -0.167 108.628 108.800 -0.007 0.000 2.433 190 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.211 190 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.211 190 G C 1.167 176.058 174.900 -0.014 0.000 1.214 190 G CA 0.291 45.383 45.100 -0.014 0.000 1.271 190 G HN 0.958 nan 8.290 nan 0.000 0.503 191 L N 0.995 122.205 121.223 -0.021 0.000 2.012 191 L HA 0.071 4.410 4.340 -0.000 0.000 0.210 191 L C 2.759 179.614 176.870 -0.024 0.000 1.073 191 L CA 1.598 56.421 54.840 -0.028 0.000 0.748 191 L CB -0.535 41.508 42.059 -0.027 0.000 0.891 191 L HN 0.424 nan 8.230 nan 0.000 0.431 192 L N -0.851 120.364 121.223 -0.012 0.000 2.650 192 L HA -0.079 4.261 4.340 -0.000 0.000 0.235 192 L C 2.203 179.077 176.870 0.007 0.000 1.149 192 L CA 0.086 54.924 54.840 -0.002 0.000 0.887 192 L CB -0.621 41.438 42.059 -0.000 0.000 1.021 192 L HN 0.280 nan 8.230 nan 0.000 0.441 193 T N 0.341 114.897 114.554 0.004 0.000 2.708 193 T HA -0.150 4.199 4.350 -0.000 0.000 0.266 193 T C 1.964 176.682 174.700 0.031 0.000 1.037 193 T CA 1.191 63.302 62.100 0.018 0.000 1.146 193 T CB -0.062 68.819 68.868 0.021 0.000 0.865 193 T HN 0.277 nan 8.240 nan 0.000 0.435 194 L N 0.719 121.951 121.223 0.014 0.000 2.201 194 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 194 L C 2.275 179.233 176.870 0.147 0.000 1.105 194 L CA 0.955 55.825 54.840 0.051 0.000 0.775 194 L CB -0.472 41.514 42.059 -0.122 0.000 0.913 194 L HN 0.162 nan 8.230 nan 0.000 0.440 195 D N 0.182 120.635 120.400 0.089 0.000 2.144 195 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 195 D C 2.193 178.515 176.300 0.038 0.000 0.978 195 D CA 1.357 55.394 54.000 0.062 0.000 0.833 195 D CB 0.084 40.905 40.800 0.034 0.000 0.961 195 D HN 0.289 nan 8.370 nan 0.000 0.470 196 A N 0.251 123.091 122.820 0.034 0.000 1.930 196 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 196 A C 2.292 179.889 177.584 0.021 0.000 1.176 196 A CA 0.487 52.536 52.037 0.021 0.000 0.632 196 A CB -0.564 18.447 19.000 0.019 0.000 0.819 196 A HN 0.142 nan 8.150 nan 0.000 0.445 197 I N 0.613 121.208 120.570 0.041 0.000 2.091 197 I HA -0.199 3.970 4.170 -0.000 0.000 0.239 197 I C -0.375 175.756 176.117 0.024 0.000 1.061 197 I CA 1.905 63.230 61.300 0.042 0.000 1.317 197 I CB -0.960 37.089 38.000 0.082 0.000 1.031 197 I HN 0.257 nan 8.210 nan 0.000 0.401 198 P HA -0.178 nan 4.420 nan 0.000 0.216 198 P C 1.204 178.491 177.300 -0.021 0.000 1.150 198 P CA 1.617 64.715 63.100 -0.003 0.000 0.837 198 P CB -0.169 31.517 31.700 -0.023 0.000 0.786 199 E N -0.210 119.979 120.200 -0.018 0.000 2.077 199 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 199 E C 2.157 178.736 176.600 -0.036 0.000 0.989 199 E CA 1.047 57.432 56.400 -0.025 0.000 0.800 199 E CB -0.627 29.062 29.700 -0.018 0.000 0.746 199 E HN 0.079 nan 8.360 nan 0.000 0.452 200 V N 1.943 121.837 119.914 -0.034 0.000 2.343 200 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 200 V C 2.101 178.143 176.094 -0.087 0.000 1.051 200 V CA 1.841 64.107 62.300 -0.056 0.000 1.036 200 V CB -0.490 31.307 31.823 -0.043 0.000 0.654 200 V HN 0.241 nan 8.190 nan 0.000 0.451 201 E N -0.067 120.093 120.200 -0.066 0.000 2.072 201 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 201 E C 2.379 178.932 176.600 -0.078 0.000 0.985 201 E CA 1.176 57.530 56.400 -0.077 0.000 0.801 201 E CB -0.211 29.462 29.700 -0.047 0.000 0.750 201 E HN 0.479 nan 8.360 nan 0.000 0.452 202 R N 1.231 121.696 120.500 -0.060 0.000 2.080 202 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 202 R C 2.323 178.584 176.300 -0.064 0.000 1.137 202 R CA 1.620 57.688 56.100 -0.053 0.000 0.943 202 R CB 0.054 30.328 30.300 -0.042 0.000 0.846 202 R HN 0.052 nan 8.270 nan 0.000 0.431 203 R N -0.360 120.096 120.500 -0.073 0.000 2.119 203 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 203 R C 2.002 178.235 176.300 -0.112 0.000 1.088 203 R CA 0.888 56.943 56.100 -0.074 0.000 0.984 203 R CB -0.109 30.155 30.300 -0.060 0.000 0.884 203 R HN 0.232 nan 8.270 nan 0.000 0.447 204 L N -0.854 120.260 121.223 -0.181 0.000 2.408 204 L HA 0.286 4.626 4.340 -0.000 0.000 0.215 204 L C 1.356 178.072 176.870 -0.258 0.000 1.081 204 L CA 1.075 55.725 54.840 -0.317 0.000 0.840 204 L CB -0.107 41.605 42.059 -0.579 0.000 1.002 204 L HN 0.414 nan 8.230 nan 0.000 0.468 205 G N -0.066 108.634 108.800 -0.167 0.000 2.160 205 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 205 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 205 G C 0.005 174.841 174.900 -0.108 0.000 1.008 205 G CA 0.305 45.340 45.100 -0.108 0.000 0.724 205 G HN 0.152 nan 8.290 nan 0.000 0.514 206 V N 1.387 121.207 119.914 -0.156 0.000 2.841 206 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 206 V C -2.009 174.027 176.094 -0.096 0.000 1.090 206 V CA -1.545 60.682 62.300 -0.121 0.000 0.930 206 V CB 2.804 34.499 31.823 -0.214 0.000 1.014 206 V HN 0.137 nan 8.190 nan 0.000 0.425 207 P HA 0.351 nan 4.420 nan 0.000 0.276 207 P C -1.237 176.039 177.300 -0.042 0.000 1.244 207 P CA -0.206 62.863 63.100 -0.051 0.000 0.801 207 P CB 1.466 33.134 31.700 -0.054 0.000 1.006 208 V N 2.539 122.430 119.914 -0.037 0.000 2.409 208 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 208 V C 0.337 176.416 176.094 -0.024 0.000 1.020 208 V CA -0.865 61.424 62.300 -0.018 0.000 0.848 208 V CB 1.812 33.631 31.823 -0.006 0.000 0.990 208 V HN 0.469 nan 8.190 nan 0.000 0.430 209 V N 3.859 123.760 119.914 -0.021 0.000 2.427 209 V HA 0.800 4.920 4.120 -0.000 0.000 0.286 209 V C -0.060 176.045 176.094 0.018 0.000 1.034 209 V CA 0.268 62.552 62.300 -0.027 0.000 0.893 209 V CB 1.771 33.551 31.823 -0.071 0.000 0.982 209 V HN 0.858 nan 8.190 nan 0.000 0.452 210 S N 3.880 119.605 115.700 0.042 0.000 2.503 210 S HA 0.458 4.928 4.470 -0.000 0.000 0.301 210 S C 1.117 175.778 174.600 0.102 0.000 1.087 210 S CA 0.073 58.314 58.200 0.068 0.000 1.042 210 S CB 2.003 65.248 63.200 0.076 0.000 1.043 210 S HN 1.010 nan 8.310 nan 0.000 0.489 211 S N 2.532 118.297 115.700 0.109 0.000 2.359 211 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 211 S C 2.154 176.847 174.600 0.156 0.000 1.038 211 S CA 2.122 60.410 58.200 0.147 0.000 1.051 211 S CB -0.559 62.727 63.200 0.144 0.000 0.944 211 S HN 0.785 nan 8.310 nan 0.000 0.433 212 S N 1.244 117.036 115.700 0.154 0.000 2.355 212 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 212 S C -0.924 173.890 174.600 0.357 0.000 1.031 212 S CA 1.143 59.469 58.200 0.209 0.000 0.993 212 S CB -1.142 62.168 63.200 0.184 0.000 0.859 212 S HN 0.285 nan 8.310 nan 0.000 0.453 213 P HA 0.030 nan 4.420 nan 0.000 0.215 213 P C 1.489 179.098 177.300 0.515 0.000 1.153 213 P CA 1.567 64.941 63.100 0.455 0.000 0.853 213 P CB -0.267 31.654 31.700 0.368 0.000 0.788 214 A N -0.075 122.922 122.820 0.294 0.000 1.940 214 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 214 A C 2.501 180.293 177.584 0.348 0.000 1.176 214 A CA 2.103 54.291 52.037 0.253 0.000 0.631 214 A CB -1.932 17.152 19.000 0.140 0.000 0.814 214 A HN 0.276 nan 8.150 nan 0.000 0.446 215 G N -1.262 107.680 108.800 0.236 0.000 2.440 215 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 215 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 215 G C 1.395 176.325 174.900 0.050 0.000 1.154 215 G CA 1.149 46.296 45.100 0.079 0.000 0.767 215 G HN 0.448 nan 8.290 nan 0.000 0.552 216 F N -0.891 119.204 119.950 0.242 0.000 2.084 216 F HA 0.080 4.606 4.527 -0.000 0.000 0.296 216 F C 2.437 178.463 175.800 0.377 0.000 1.111 216 F CA 1.187 59.362 58.000 0.291 0.000 1.224 216 F CB -0.533 38.688 39.000 0.367 0.000 0.991 216 F HN 0.273 nan 8.300 nan 0.000 0.471 217 W N 1.748 123.378 121.300 0.551 0.000 2.302 217 W HA -0.341 4.319 4.660 -0.000 0.000 0.320 217 W C 2.213 178.812 176.519 0.134 0.000 1.241 217 W CA 2.402 59.958 57.345 0.351 0.000 1.264 217 W CB -0.712 28.727 29.460 -0.035 0.000 1.154 217 W HN 0.192 nan 8.180 nan 0.000 0.483 218 D N -0.354 120.109 120.400 0.105 0.000 2.117 218 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 218 D C 2.222 178.402 176.300 -0.200 0.000 0.982 218 D CA 2.298 56.176 54.000 -0.204 0.000 0.828 218 D CB -0.519 40.323 40.800 0.070 0.000 0.967 218 D HN 0.151 nan 8.370 nan 0.000 0.464 219 A N -0.236 122.531 122.820 -0.089 0.000 1.929 219 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 219 A C 2.436 179.945 177.584 -0.126 0.000 1.176 219 A CA 1.195 53.176 52.037 -0.093 0.000 0.628 219 A CB -0.652 18.311 19.000 -0.061 0.000 0.816 219 A HN 0.222 nan 8.150 nan 0.000 0.444 220 V N 0.068 119.891 119.914 -0.152 0.000 2.358 220 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 220 V C 2.644 178.597 176.094 -0.236 0.000 1.047 220 V CA 2.263 64.417 62.300 -0.243 0.000 1.035 220 V CB -0.794 30.753 31.823 -0.461 0.000 0.658 220 V HN 0.541 nan 8.190 nan 0.000 0.452 221 R N -0.432 119.875 120.500 -0.321 0.000 2.081 221 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 221 R C 2.352 178.520 176.300 -0.220 0.000 1.131 221 R CA 1.340 57.250 56.100 -0.317 0.000 0.960 221 R CB -0.498 29.494 30.300 -0.514 0.000 0.856 221 R HN 0.375 nan 8.270 nan 0.000 0.436 222 L N 0.418 121.517 121.223 -0.207 0.000 2.043 222 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 222 L C 2.325 179.124 176.870 -0.119 0.000 1.075 222 L CA 1.624 56.378 54.840 -0.144 0.000 0.752 222 L CB -0.426 41.560 42.059 -0.122 0.000 0.891 222 L HN 0.308 nan 8.230 nan 0.000 0.432 223 A N -0.841 121.902 122.820 -0.127 0.000 2.014 223 A HA 0.218 4.537 4.320 -0.000 0.000 0.218 223 A C 1.248 178.773 177.584 -0.099 0.000 1.163 223 A CA 1.104 53.073 52.037 -0.112 0.000 0.652 223 A CB -0.582 18.337 19.000 -0.134 0.000 0.808 223 A HN 0.626 nan 8.150 nan 0.000 0.449 224 G N -2.765 105.974 108.800 -0.102 0.000 2.728 224 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 224 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 224 G C 0.885 175.745 174.900 -0.067 0.000 1.342 224 G CA 0.037 45.090 45.100 -0.078 0.000 0.866 224 G HN 2.492 nan 8.290 nan 0.000 0.534 225 G N -1.852 106.921 108.800 -0.045 0.000 2.855 225 G HA2 0.477 4.437 3.960 -0.000 0.000 0.352 225 G HA3 0.477 4.437 3.960 -0.000 0.000 0.352 225 G C 1.015 175.903 174.900 -0.020 0.000 1.415 225 G CA 0.914 45.997 45.100 -0.029 0.000 0.871 225 G HN 2.614 nan 8.290 nan 0.000 0.543 226 G N -0.638 108.165 108.800 0.005 0.000 4.432 226 G HA2 0.724 4.683 3.960 -0.000 0.000 0.294 226 G HA3 0.724 4.683 3.960 -0.000 0.000 0.294 226 G C 0.632 175.573 174.900 0.070 0.000 1.141 226 G CA 1.170 46.287 45.100 0.029 0.000 0.895 226 G HN 2.086 nan 8.290 nan 0.000 0.548 227 A N 0.892 123.752 122.820 0.066 0.000 2.584 227 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 227 A C 0.464 178.207 177.584 0.266 0.000 1.043 227 A CA 0.599 52.720 52.037 0.140 0.000 0.756 227 A CB 0.251 19.317 19.000 0.110 0.000 0.963 227 A HN 0.445 nan 8.150 nan 0.000 0.511 228 K N 1.413 121.984 120.400 0.285 0.000 2.208 228 K HA 0.643 4.962 4.320 -0.000 0.000 0.247 228 K C 0.145 176.918 176.600 0.289 0.000 0.953 228 K CA -0.330 56.151 56.287 0.324 0.000 0.837 228 K CB 2.004 34.625 32.500 0.202 0.000 1.131 228 K HN 0.819 nan 8.250 nan 0.000 0.431 229 A N 1.853 124.774 122.820 0.168 0.000 2.332 229 A HA 0.228 4.548 4.320 -0.000 0.000 0.258 229 A C 0.039 177.539 177.584 -0.141 0.000 1.087 229 A CA -0.357 51.475 52.037 -0.342 0.000 0.802 229 A CB 0.267 18.930 19.000 -0.561 0.000 1.042 229 A HN 0.649 nan 8.150 nan 0.000 0.489 230 R N 0.776 121.175 120.500 -0.170 0.000 2.758 230 R HA 0.097 4.437 4.340 -0.000 0.000 0.263 230 R C -2.145 174.131 176.300 -0.040 0.000 1.010 230 R CA -0.539 55.537 56.100 -0.040 0.000 1.114 230 R CB -0.310 30.021 30.300 0.051 0.000 0.985 230 R HN 0.581 nan 8.270 nan 0.000 0.439 231 P HA 0.090 nan 4.420 nan 0.000 0.276 231 P C 0.274 177.340 177.300 -0.390 0.000 1.252 231 P CA -0.028 62.983 63.100 -0.149 0.000 0.802 231 P CB 0.756 32.394 31.700 -0.103 0.000 1.035 232 G N -0.081 108.519 108.800 -0.333 0.000 2.159 232 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.227 232 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.227 232 G C 0.163 174.752 174.900 -0.518 0.000 0.986 232 G CA -0.140 44.691 45.100 -0.448 0.000 0.651 232 G HN 0.537 nan 8.290 nan 0.000 0.523 233 Y N 0.660 120.910 120.300 -0.082 0.000 2.584 233 Y HA 0.476 5.026 4.550 -0.000 0.000 0.254 233 Y C 1.473 177.426 175.900 0.088 0.000 1.177 233 Y CA 0.361 58.413 58.100 -0.080 0.000 1.216 233 Y CB 1.208 39.481 38.460 -0.310 0.000 1.172 233 Y HN 0.990 nan 8.280 nan 0.000 0.529 234 G N -0.009 108.918 108.800 0.212 0.000 2.406 234 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.680 234 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.680 234 G C -0.095 174.888 174.900 0.138 0.000 1.338 234 G CA -1.000 44.198 45.100 0.164 0.000 0.941 234 G HN 0.143 nan 8.290 nan 0.000 0.633 235 R N -0.371 120.152 120.500 0.037 0.000 2.139 235 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 235 R C 2.756 179.005 176.300 -0.085 0.000 1.145 235 R CA 1.774 57.868 56.100 -0.010 0.000 0.976 235 R CB -0.268 30.011 30.300 -0.036 0.000 0.866 235 R HN 0.492 nan 8.270 nan 0.000 0.449 236 L N 0.154 121.251 121.223 -0.209 0.000 2.043 236 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 236 L C 1.530 178.029 176.870 -0.618 0.000 1.075 236 L CA 1.782 56.267 54.840 -0.592 0.000 0.752 236 L CB -0.325 41.212 42.059 -0.870 0.000 0.891 236 L HN 0.044 nan 8.230 nan 0.000 0.432 237 F N -0.499 119.403 119.950 -0.080 0.000 2.699 237 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 237 F C 1.725 177.616 175.800 0.151 0.000 1.154 237 F CA 0.506 58.575 58.000 0.115 0.000 1.457 237 F CB -0.401 38.679 39.000 0.134 0.000 1.106 237 F HN 0.175 nan 8.300 nan 0.000 0.585 238 D N -0.436 120.064 120.400 0.167 0.000 2.340 238 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 238 D C 0.553 176.939 176.300 0.144 0.000 1.039 238 D CA 0.534 54.620 54.000 0.143 0.000 0.866 238 D CB -0.009 40.841 40.800 0.084 0.000 0.913 238 D HN 0.168 nan 8.370 nan 0.000 0.523 239 E N 1.050 121.343 120.200 0.154 0.000 2.200 239 E HA 0.180 4.530 4.350 -0.000 0.000 0.283 239 E C 0.505 177.365 176.600 0.432 0.000 1.015 239 E CA -0.222 56.319 56.400 0.236 0.000 0.819 239 E CB 1.538 31.334 29.700 0.160 0.000 1.081 239 E HN 0.059 nan 8.360 nan 0.000 0.397 240 S N 0.000 115.867 115.700 0.278 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.324 58.200 0.207 0.000 1.107 240 S CB 0.000 63.273 63.200 0.122 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517