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 1p33_1_D DATA FIRST_RESID 5 DATA SEQUENCE TAPVALVTGA AKRLGSSIAE ALHAEGYTVC LHYHRSAADA STLAATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATASX XXXXXSVPVT LFSRCSALVD ACYMHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRKXXX XXXXXXXDKE SLEVAAADLF GSNAIAPYFL DATA SEQUENCE IKAFAQRVAD TRAEQRGTSY SIVNMVDAMT SQPLLGYTMY TMAKEALEGL DATA SEQUENCE TRSAALELAS LQIRVNGVSP GLSVLPDDMP FSVQEDYRRK VPLYQRNSSA DATA SEQUENCE EEVSDVVIFL CSPKAKYITG TCIKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.623 174.700 -0.128 0.000 1.109 5 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 5 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 6 A N 5.111 127.837 122.820 -0.156 0.000 2.445 6 A HA 0.637 4.958 4.320 0.002 0.000 0.242 6 A C -2.449 174.971 177.584 -0.275 0.000 1.075 6 A CA -0.824 51.073 52.037 -0.234 0.000 0.777 6 A CB -0.420 18.428 19.000 -0.253 0.000 1.013 6 A HN 0.631 nan 8.150 nan 0.000 0.493 7 P HA 0.314 nan 4.420 nan 0.000 0.271 7 P C -0.765 176.446 177.300 -0.148 0.000 1.216 7 P CA -0.086 62.834 63.100 -0.299 0.000 0.776 7 P CB 0.885 32.217 31.700 -0.613 0.000 0.881 8 V N 2.406 122.295 119.914 -0.042 0.000 2.630 8 V HA 0.778 4.899 4.120 0.002 0.000 0.305 8 V C 0.130 176.294 176.094 0.118 0.000 1.046 8 V CA -0.522 61.730 62.300 -0.080 0.000 0.934 8 V CB 1.495 33.249 31.823 -0.115 0.000 1.003 8 V HN 0.667 nan 8.190 nan 0.000 0.451 9 A N 3.902 126.747 122.820 0.041 0.000 2.429 9 A HA 0.729 5.050 4.320 0.002 0.000 0.289 9 A C -1.411 176.220 177.584 0.079 0.000 1.043 9 A CA -0.461 51.596 52.037 0.033 0.000 0.722 9 A CB 1.338 20.214 19.000 -0.207 0.000 1.243 9 A HN 0.809 nan 8.150 nan 0.000 0.415 10 L N 3.383 124.693 121.223 0.146 0.000 2.275 10 L HA 0.736 5.077 4.340 0.002 0.000 0.288 10 L C -0.990 175.936 176.870 0.095 0.000 1.046 10 L CA -0.083 54.857 54.840 0.166 0.000 0.805 10 L CB 1.427 43.619 42.059 0.221 0.000 1.193 10 L HN 0.406 nan 8.230 nan 0.000 0.426 11 V N 4.235 124.212 119.914 0.104 0.000 2.357 11 V HA 0.320 4.441 4.120 0.002 0.000 0.281 11 V C 0.233 176.383 176.094 0.092 0.000 1.015 11 V CA -0.414 61.924 62.300 0.064 0.000 0.827 11 V CB 1.285 33.140 31.823 0.054 0.000 1.018 11 V HN 0.900 nan 8.190 nan 0.000 0.432 12 T N 0.860 115.414 114.554 0.000 0.000 2.916 12 T HA 0.460 4.811 4.350 0.002 0.000 0.303 12 T C 1.178 175.910 174.700 0.054 0.000 1.025 12 T CA 0.670 62.703 62.100 -0.112 0.000 1.142 12 T CB 1.117 69.782 68.868 -0.340 0.000 0.947 12 T HN 1.995 nan 8.240 nan 0.000 0.544 13 G N 1.831 110.782 108.800 0.251 0.000 2.198 13 G HA2 -0.079 3.882 3.960 0.002 0.000 0.257 13 G HA3 -0.079 3.882 3.960 0.002 0.000 0.257 13 G C 0.832 175.843 174.900 0.185 0.000 1.042 13 G CA -0.008 45.234 45.100 0.237 0.000 0.791 13 G HN 1.580 nan 8.290 nan 0.000 0.502 14 A N -0.679 122.266 122.820 0.208 0.000 2.209 14 A HA 0.546 4.867 4.320 0.002 0.000 0.212 14 A C 2.628 180.280 177.584 0.113 0.000 1.158 14 A CA 1.815 53.938 52.037 0.142 0.000 0.742 14 A CB -0.453 18.636 19.000 0.150 0.000 0.790 14 A HN 1.914 nan 8.150 nan 0.000 0.472 15 A N 0.220 123.124 122.820 0.141 0.000 1.852 15 A HA -0.102 4.218 4.320 0.002 0.000 0.217 15 A C 1.481 179.089 177.584 0.041 0.000 1.215 15 A CA 1.819 53.899 52.037 0.072 0.000 0.641 15 A CB -0.228 18.840 19.000 0.112 0.000 0.838 15 A HN 0.548 nan 8.150 nan 0.000 0.450 16 K N -3.120 117.314 120.400 0.057 0.000 2.208 16 K HA 0.561 4.882 4.320 0.002 0.000 0.240 16 K C 0.559 177.179 176.600 0.034 0.000 1.088 16 K CA -0.923 55.386 56.287 0.036 0.000 0.902 16 K CB 0.721 33.243 32.500 0.036 0.000 1.355 16 K HN 0.303 nan 8.250 nan 0.000 0.526 17 R N -0.051 120.462 120.500 0.022 0.000 3.391 17 R HA -0.326 4.015 4.340 0.002 0.000 0.621 17 R C 1.769 178.076 176.300 0.012 0.000 0.241 17 R CA 1.921 58.029 56.100 0.013 0.000 1.909 17 R CB -1.761 28.545 30.300 0.011 0.000 0.804 17 R HN 0.464 nan 8.270 nan 0.000 0.642 18 L N -0.313 120.915 121.223 0.008 0.000 2.012 18 L HA -0.166 4.175 4.340 0.002 0.000 0.210 18 L C 2.645 179.524 176.870 0.016 0.000 1.073 18 L CA 1.843 56.688 54.840 0.007 0.000 0.748 18 L CB -0.908 41.150 42.059 -0.002 0.000 0.891 18 L HN 0.837 nan 8.230 nan 0.000 0.431 19 G N -1.223 107.593 108.800 0.028 0.000 2.442 19 G HA2 -0.323 3.638 3.960 0.002 0.000 0.219 19 G HA3 -0.323 3.638 3.960 0.002 0.000 0.219 19 G C 1.807 176.731 174.900 0.041 0.000 1.141 19 G CA 1.087 46.210 45.100 0.039 0.000 0.763 19 G HN 0.390 nan 8.290 nan 0.000 0.554 20 S N 0.103 115.826 115.700 0.038 0.000 2.368 20 S HA -0.155 4.315 4.470 0.002 0.000 0.225 20 S C 2.588 177.199 174.600 0.019 0.000 1.030 20 S CA 1.993 60.211 58.200 0.030 0.000 0.999 20 S CB -0.520 62.692 63.200 0.020 0.000 0.844 20 S HN 0.372 nan 8.310 nan 0.000 0.459 21 S N 0.580 116.289 115.700 0.014 0.000 2.355 21 S HA 0.016 4.487 4.470 0.002 0.000 0.222 21 S C 1.828 176.436 174.600 0.013 0.000 1.031 21 S CA 1.333 59.539 58.200 0.010 0.000 0.993 21 S CB -0.600 62.605 63.200 0.007 0.000 0.859 21 S HN 0.620 nan 8.310 nan 0.000 0.453 22 I N 1.587 122.163 120.570 0.011 0.000 2.361 22 I HA -0.175 3.996 4.170 0.002 0.000 0.251 22 I C 2.724 178.842 176.117 0.002 0.000 1.133 22 I CA 1.052 62.354 61.300 0.003 0.000 1.413 22 I CB -0.504 37.494 38.000 -0.005 0.000 1.073 22 I HN 0.390 nan 8.210 nan 0.000 0.424 23 A N 0.652 123.484 122.820 0.019 0.000 1.841 23 A HA -0.202 4.119 4.320 0.002 0.000 0.214 23 A C 2.198 179.820 177.584 0.063 0.000 1.195 23 A CA 1.506 53.566 52.037 0.038 0.000 0.611 23 A CB -0.626 18.410 19.000 0.060 0.000 0.835 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 E N -0.130 120.094 120.200 0.041 0.000 2.048 24 E HA -0.252 4.099 4.350 0.002 0.000 0.202 24 E C 2.353 179.000 176.600 0.077 0.000 1.021 24 E CA 1.250 57.666 56.400 0.026 0.000 0.825 24 E CB -0.432 29.259 29.700 -0.014 0.000 0.756 24 E HN 0.593 nan 8.360 nan 0.000 0.454 25 A N 1.390 124.242 122.820 0.053 0.000 1.881 25 A HA -0.254 4.067 4.320 0.002 0.000 0.219 25 A C 2.283 179.923 177.584 0.093 0.000 1.215 25 A CA 1.825 53.899 52.037 0.062 0.000 0.648 25 A CB -1.033 17.989 19.000 0.037 0.000 0.832 25 A HN 0.191 nan 8.150 nan 0.000 0.455 26 L N -1.521 119.734 121.223 0.053 0.000 2.079 26 L HA -0.232 4.109 4.340 0.002 0.000 0.210 26 L C 2.768 179.769 176.870 0.219 0.000 1.081 26 L CA 1.616 56.474 54.840 0.031 0.000 0.752 26 L CB -0.746 41.188 42.059 -0.207 0.000 0.896 26 L HN 0.643 nan 8.230 nan 0.000 0.433 27 H N 0.667 119.782 119.070 0.075 0.000 2.293 27 H HA -0.135 4.422 4.556 0.001 0.000 0.300 27 H C 2.137 177.506 175.328 0.069 0.000 1.082 27 H CA 1.766 57.858 56.048 0.073 0.000 1.308 27 H CB 0.129 29.916 29.762 0.041 0.000 1.375 27 H HN 0.279 nan 8.280 nan 0.000 0.495 28 A N 1.387 124.404 122.820 0.328 0.000 1.978 28 A HA -0.150 4.171 4.320 0.002 0.000 0.220 28 A C 2.157 179.822 177.584 0.135 0.000 1.170 28 A CA 1.702 53.868 52.037 0.215 0.000 0.636 28 A CB -0.256 18.820 19.000 0.126 0.000 0.810 28 A HN 0.454 nan 8.150 nan 0.000 0.448 29 E N -0.986 119.306 120.200 0.152 0.000 2.511 29 E HA 0.160 4.511 4.350 0.002 0.000 0.196 29 E C 0.955 177.574 176.600 0.033 0.000 1.066 29 E CA 0.691 57.167 56.400 0.127 0.000 0.871 29 E CB -0.506 29.335 29.700 0.234 0.000 0.863 29 E HN 0.881 nan 8.360 nan 0.000 0.520 30 G N 1.065 109.869 108.800 0.007 0.000 2.520 30 G HA2 -0.254 3.707 3.960 0.002 0.000 0.264 30 G HA3 -0.254 3.707 3.960 0.002 0.000 0.264 30 G C -0.796 173.945 174.900 -0.265 0.000 1.140 30 G CA -0.377 44.633 45.100 -0.149 0.000 1.012 30 G HN 0.176 nan 8.290 nan 0.000 0.511 31 Y N -0.047 120.114 120.300 -0.232 0.000 2.442 31 Y HA 0.623 5.174 4.550 0.001 0.000 0.344 31 Y C 0.890 176.563 175.900 -0.378 0.000 0.976 31 Y CA -0.148 57.802 58.100 -0.251 0.000 1.040 31 Y CB 2.190 40.560 38.460 -0.150 0.000 1.228 31 Y HN 0.461 nan 8.280 nan 0.000 0.451 32 T N 1.217 115.560 114.554 -0.352 0.000 2.749 32 T HA 0.526 4.877 4.350 0.002 0.000 0.295 32 T C -0.381 173.963 174.700 -0.593 0.000 0.936 32 T CA -0.697 61.000 62.100 -0.672 0.000 1.060 32 T CB -0.172 67.868 68.868 -1.380 0.000 0.904 32 T HN 0.490 nan 8.240 nan 0.000 0.500 33 V N 1.446 121.215 119.914 -0.243 0.000 2.472 33 V HA 0.566 4.687 4.120 0.002 0.000 0.290 33 V C 0.409 176.645 176.094 0.237 0.000 1.037 33 V CA -1.273 61.023 62.300 -0.006 0.000 0.908 33 V CB 0.802 32.686 31.823 0.101 0.000 0.985 33 V HN 1.092 nan 8.190 nan 0.000 0.454 34 C N 7.211 126.685 119.300 0.290 0.000 2.125 34 C HA 0.522 4.983 4.460 0.002 0.000 0.355 34 C C 0.325 175.482 174.990 0.278 0.000 1.047 34 C CA -0.749 58.508 59.018 0.397 0.000 1.501 34 C CB -1.972 26.022 27.740 0.423 0.000 1.783 34 C HN 0.891 nan 8.230 nan 0.000 0.455 35 L N 7.030 128.404 121.223 0.251 0.000 2.515 35 L HA 0.226 4.567 4.340 0.002 0.000 0.281 35 L C 0.962 178.006 176.870 0.289 0.000 1.131 35 L CA 0.390 55.364 54.840 0.224 0.000 0.905 35 L CB -0.375 41.782 42.059 0.164 0.000 1.246 35 L HN 0.683 nan 8.230 nan 0.000 0.463 36 H N 5.191 124.384 119.070 0.205 0.000 2.481 36 H HA 0.411 4.967 4.556 0.001 0.000 0.339 36 H C -1.087 174.425 175.328 0.306 0.000 1.131 36 H CA -0.295 55.887 56.048 0.223 0.000 1.301 36 H CB 1.404 31.249 29.762 0.139 0.000 1.476 36 H HN 0.549 nan 8.280 nan 0.000 0.529 37 Y N 1.749 121.865 120.300 -0.307 0.000 2.689 37 Y HA 0.271 4.822 4.550 0.001 0.000 0.333 37 Y C -0.443 175.399 175.900 -0.097 0.000 1.208 37 Y CA -0.887 57.200 58.100 -0.023 0.000 1.055 37 Y CB 0.962 39.426 38.460 0.006 0.000 1.304 37 Y HN 0.637 nan 8.280 nan 0.000 0.455 38 H N 0.297 119.351 119.070 -0.027 0.000 2.329 38 H HA 0.466 5.023 4.556 0.001 0.000 0.285 38 H C 1.407 176.730 175.328 -0.009 0.000 1.062 38 H CA 1.143 57.133 56.048 -0.095 0.000 1.511 38 H CB 0.500 30.306 29.762 0.075 0.000 1.471 38 H HN 0.570 nan 8.280 nan 0.000 0.613 39 R N 0.310 120.814 120.500 0.007 0.000 2.074 39 R HA 0.239 4.580 4.340 0.002 0.000 0.218 39 R C 0.367 176.756 176.300 0.150 0.000 1.137 39 R CA 0.530 56.614 56.100 -0.027 0.000 0.998 39 R CB -0.387 29.927 30.300 0.024 0.000 0.895 39 R HN 0.153 nan 8.270 nan 0.000 0.442 40 S N 1.699 117.518 115.700 0.198 0.000 2.519 40 S HA 0.202 4.673 4.470 0.002 0.000 0.320 40 S C 0.787 175.378 174.600 -0.015 0.000 1.179 40 S CA -0.066 58.196 58.200 0.103 0.000 1.173 40 S CB 0.982 64.224 63.200 0.070 0.000 1.224 40 S HN 0.343 nan 8.310 nan 0.000 0.542 41 A N 3.207 125.986 122.820 -0.067 0.000 2.095 41 A HA 0.424 4.745 4.320 0.002 0.000 0.212 41 A C 2.037 179.441 177.584 -0.300 0.000 1.162 41 A CA 0.684 52.506 52.037 -0.359 0.000 0.753 41 A CB -0.357 18.650 19.000 0.013 0.000 0.840 41 A HN 0.748 nan 8.150 nan 0.000 0.468 42 A N 1.349 124.078 122.820 -0.151 0.000 1.825 42 A HA -0.157 4.163 4.320 0.002 0.000 0.214 42 A C 1.636 179.143 177.584 -0.128 0.000 1.206 42 A CA 1.933 53.904 52.037 -0.109 0.000 0.609 42 A CB -0.950 18.015 19.000 -0.058 0.000 0.851 42 A HN 0.429 nan 8.150 nan 0.000 0.445 43 D N 0.449 120.784 120.400 -0.108 0.000 2.133 43 D HA -0.061 4.579 4.640 0.002 0.000 0.195 43 D C 1.988 178.210 176.300 -0.129 0.000 0.997 43 D CA 1.612 55.559 54.000 -0.088 0.000 0.840 43 D CB -0.336 40.434 40.800 -0.050 0.000 0.947 43 D HN 0.462 nan 8.370 nan 0.000 0.452 44 A N 0.075 122.749 122.820 -0.244 0.000 2.024 44 A HA -0.164 4.157 4.320 0.002 0.000 0.220 44 A C 2.201 179.644 177.584 -0.235 0.000 1.164 44 A CA 1.791 53.634 52.037 -0.323 0.000 0.643 44 A CB -0.264 18.206 19.000 -0.883 0.000 0.806 44 A HN 0.197 nan 8.150 nan 0.000 0.451 45 S N -1.772 113.800 115.700 -0.212 0.000 2.506 45 S HA -0.026 4.445 4.470 0.002 0.000 0.230 45 S C 1.950 176.506 174.600 -0.072 0.000 1.066 45 S CA 0.883 59.009 58.200 -0.124 0.000 0.940 45 S CB -0.297 62.831 63.200 -0.121 0.000 0.818 45 S HN 0.594 nan 8.310 nan 0.000 0.518 46 T N 3.383 117.893 114.554 -0.074 0.000 2.685 46 T HA -0.135 4.216 4.350 0.002 0.000 0.268 46 T C 1.735 176.412 174.700 -0.037 0.000 1.034 46 T CA 1.463 63.535 62.100 -0.047 0.000 1.149 46 T CB -0.455 68.386 68.868 -0.045 0.000 0.860 46 T HN 0.155 nan 8.240 nan 0.000 0.449 47 L N 1.382 122.580 121.223 -0.041 0.000 1.973 47 L HA 0.119 4.460 4.340 0.002 0.000 0.208 47 L C 2.703 179.565 176.870 -0.013 0.000 1.073 47 L CA 2.133 56.956 54.840 -0.029 0.000 0.746 47 L CB -1.257 40.789 42.059 -0.022 0.000 0.891 47 L HN 0.221 nan 8.230 nan 0.000 0.433 48 A N -0.303 122.517 122.820 0.000 0.000 1.971 48 A HA -0.278 4.043 4.320 0.002 0.000 0.222 48 A C 2.397 180.002 177.584 0.035 0.000 1.182 48 A CA 2.415 54.474 52.037 0.037 0.000 0.649 48 A CB -1.362 17.658 19.000 0.033 0.000 0.818 48 A HN 0.689 nan 8.150 nan 0.000 0.458 49 A N -1.192 121.633 122.820 0.009 0.000 1.829 49 A HA -0.123 4.197 4.320 0.002 0.000 0.216 49 A C 2.295 179.885 177.584 0.010 0.000 1.207 49 A CA 2.481 54.524 52.037 0.010 0.000 0.622 49 A CB -1.606 17.392 19.000 -0.004 0.000 0.846 49 A HN 0.435 nan 8.150 nan 0.000 0.447 50 T N 0.689 115.237 114.554 -0.010 0.000 2.649 50 T HA -0.211 4.140 4.350 0.002 0.000 0.268 50 T C 1.806 176.481 174.700 -0.041 0.000 1.036 50 T CA 1.777 63.861 62.100 -0.026 0.000 1.157 50 T CB -0.577 68.264 68.868 -0.044 0.000 0.861 50 T HN 0.351 nan 8.240 nan 0.000 0.445 51 L N 0.893 122.086 121.223 -0.050 0.000 1.994 51 L HA -0.137 4.204 4.340 0.002 0.000 0.208 51 L C 2.670 179.612 176.870 0.120 0.000 1.071 51 L CA 1.270 56.062 54.840 -0.080 0.000 0.745 51 L CB -0.647 41.415 42.059 0.006 0.000 0.892 51 L HN 0.244 nan 8.230 nan 0.000 0.431 52 N N 0.118 118.896 118.700 0.131 0.000 2.223 52 N HA -0.155 4.586 4.740 0.002 0.000 0.185 52 N C 1.782 177.355 175.510 0.106 0.000 1.016 52 N CA 1.420 54.558 53.050 0.146 0.000 0.863 52 N CB -0.193 38.364 38.487 0.117 0.000 0.983 52 N HN 0.349 nan 8.380 nan 0.000 0.429 53 A N 2.007 124.866 122.820 0.066 0.000 1.835 53 A HA -0.141 4.180 4.320 0.002 0.000 0.215 53 A C 2.231 179.848 177.584 0.055 0.000 1.199 53 A CA 1.311 53.375 52.037 0.046 0.000 0.615 53 A CB -0.606 18.407 19.000 0.021 0.000 0.838 53 A HN 0.249 nan 8.150 nan 0.000 0.444 54 R N -0.878 119.650 120.500 0.048 0.000 2.103 54 R HA -0.086 4.255 4.340 0.002 0.000 0.242 54 R C 0.121 176.494 176.300 0.121 0.000 1.142 54 R CA 1.381 57.520 56.100 0.065 0.000 0.960 54 R CB -0.198 30.115 30.300 0.021 0.000 0.858 54 R HN 0.403 nan 8.270 nan 0.000 0.439 55 R N -0.167 120.437 120.500 0.175 0.000 2.510 55 R HA 0.276 4.617 4.340 0.002 0.000 0.287 55 R C -2.804 173.578 176.300 0.136 0.000 1.084 55 R CA -2.153 54.034 56.100 0.145 0.000 0.934 55 R CB 2.234 32.614 30.300 0.134 0.000 1.201 55 R HN -0.117 nan 8.270 nan 0.000 0.431 56 P HA -0.116 nan 4.420 nan 0.000 0.262 56 P C -0.476 176.906 177.300 0.138 0.000 1.182 56 P CA 0.405 63.566 63.100 0.102 0.000 0.761 56 P CB 0.326 32.071 31.700 0.074 0.000 0.795 57 N N 2.371 121.175 118.700 0.172 0.000 2.607 57 N HA -0.201 4.539 4.740 0.002 0.000 0.285 57 N C -0.244 175.472 175.510 0.344 0.000 1.151 57 N CA 1.147 54.355 53.050 0.264 0.000 0.749 57 N CB -0.940 37.704 38.487 0.261 0.000 0.923 57 N HN 0.343 nan 8.380 nan 0.000 0.552 58 S N 0.151 116.051 115.700 0.334 0.000 2.993 58 S HA 0.606 5.077 4.470 0.002 0.000 0.257 58 S C -0.143 174.642 174.600 0.309 0.000 0.997 58 S CA 0.026 58.359 58.200 0.222 0.000 1.191 58 S CB 0.593 63.807 63.200 0.023 0.000 1.143 58 S HN 1.083 nan 8.310 nan 0.000 0.655 59 A N 1.774 124.872 122.820 0.463 0.000 2.513 59 A HA 0.661 4.982 4.320 0.002 0.000 0.285 59 A C -0.509 177.272 177.584 0.328 0.000 1.047 59 A CA -0.898 51.385 52.037 0.410 0.000 0.864 59 A CB 0.405 19.570 19.000 0.275 0.000 1.373 59 A HN 0.827 nan 8.150 nan 0.000 0.403 60 I N -0.339 120.447 120.570 0.361 0.000 3.205 60 I HA 0.955 5.126 4.170 0.002 0.000 0.310 60 I C 0.040 176.232 176.117 0.125 0.000 1.089 60 I CA -0.664 60.688 61.300 0.088 0.000 1.023 60 I CB 2.379 40.278 38.000 -0.170 0.000 1.269 60 I HN 0.551 nan 8.210 nan 0.000 0.512 61 T N 0.374 114.972 114.554 0.074 0.000 3.089 61 T HA 0.570 4.921 4.350 0.002 0.000 0.340 61 T C -0.565 174.238 174.700 0.173 0.000 1.008 61 T CA -0.579 61.607 62.100 0.143 0.000 1.096 61 T CB 0.359 69.281 68.868 0.090 0.000 1.024 61 T HN 0.458 nan 8.240 nan 0.000 0.477 62 V N 3.138 123.141 119.914 0.149 0.000 2.686 62 V HA 0.605 4.726 4.120 0.002 0.000 0.295 62 V C 0.112 176.120 176.094 -0.142 0.000 1.057 62 V CA -0.619 61.709 62.300 0.046 0.000 1.012 62 V CB 1.541 33.407 31.823 0.071 0.000 1.006 62 V HN 0.863 nan 8.190 nan 0.000 0.477 63 Q N 2.123 121.744 119.800 -0.298 0.000 2.356 63 Q HA 0.794 5.135 4.340 0.002 0.000 0.270 63 Q C -1.087 174.667 176.000 -0.410 0.000 1.058 63 Q CA -0.576 54.802 55.803 -0.709 0.000 0.802 63 Q CB 2.117 30.404 28.738 -0.751 0.000 1.303 63 Q HN 1.018 nan 8.270 nan 0.000 0.444 64 A N 3.121 125.705 122.820 -0.393 0.000 2.582 64 A HA 0.308 4.629 4.320 0.002 0.000 0.297 64 A C -1.612 176.074 177.584 0.169 0.000 1.059 64 A CA -0.705 51.308 52.037 -0.040 0.000 0.705 64 A CB 1.214 20.265 19.000 0.086 0.000 1.279 64 A HN 0.645 nan 8.150 nan 0.000 0.404 65 D N 2.345 122.868 120.400 0.205 0.000 2.336 65 D HA 0.310 4.951 4.640 0.002 0.000 0.249 65 D C 0.536 176.903 176.300 0.110 0.000 1.213 65 D CA -0.036 54.112 54.000 0.248 0.000 0.870 65 D CB 0.657 41.611 40.800 0.256 0.000 1.076 65 D HN 0.450 nan 8.370 nan 0.000 0.483 66 L N 2.279 123.525 121.223 0.038 0.000 2.591 66 L HA 0.075 4.416 4.340 0.002 0.000 0.228 66 L C 1.189 178.090 176.870 0.053 0.000 1.133 66 L CA -0.143 54.735 54.840 0.063 0.000 0.880 66 L CB -0.132 41.954 42.059 0.044 0.000 1.033 66 L HN 0.168 nan 8.230 nan 0.000 0.450 67 S N 0.341 116.051 115.700 0.017 0.000 2.589 67 S HA -0.031 4.440 4.470 0.002 0.000 0.265 67 S C 0.678 175.340 174.600 0.104 0.000 1.342 67 S CA -0.239 57.995 58.200 0.058 0.000 1.005 67 S CB 0.452 63.682 63.200 0.050 0.000 0.909 67 S HN 0.230 nan 8.310 nan 0.000 0.555 68 N N 1.268 120.042 118.700 0.122 0.000 3.245 68 N HA 0.281 5.022 4.740 0.002 0.000 0.296 68 N C -0.470 175.105 175.510 0.108 0.000 1.254 68 N CA -0.316 52.816 53.050 0.138 0.000 1.190 68 N CB -0.534 38.039 38.487 0.143 0.000 1.460 68 N HN 0.445 nan 8.380 nan 0.000 0.538 69 V N -1.746 118.227 119.914 0.099 0.000 3.069 69 V HA 0.978 5.099 4.120 0.002 0.000 0.312 69 V C -0.844 175.293 176.094 0.071 0.000 1.369 69 V CA -1.203 61.144 62.300 0.078 0.000 1.047 69 V CB 1.152 33.019 31.823 0.074 0.000 1.098 69 V HN 0.175 nan 8.190 nan 0.000 0.473 70 A N 0.870 123.724 122.820 0.058 0.000 2.371 70 A HA 0.898 5.219 4.320 0.002 0.000 0.311 70 A C -0.145 177.465 177.584 0.045 0.000 1.068 70 A CA -0.005 52.061 52.037 0.048 0.000 0.744 70 A CB 1.350 20.372 19.000 0.037 0.000 1.239 70 A HN 1.715 nan 8.150 nan 0.000 0.435 71 T N -0.081 114.498 114.554 0.042 0.000 2.895 71 T HA 0.741 5.092 4.350 0.002 0.000 0.283 71 T C 0.328 175.042 174.700 0.024 0.000 1.014 71 T CA -0.022 62.099 62.100 0.035 0.000 1.037 71 T CB 1.540 70.430 68.868 0.037 0.000 1.006 71 T HN 1.681 nan 8.240 nan 0.000 0.468 72 A N 2.851 125.683 122.820 0.019 0.000 2.498 72 A HA 0.508 4.829 4.320 0.002 0.000 0.239 72 A C 1.112 178.702 177.584 0.011 0.000 1.068 72 A CA -0.179 51.866 52.037 0.014 0.000 0.766 72 A CB -0.633 18.374 19.000 0.011 0.000 1.003 72 A HN 1.466 nan 8.150 nan 0.000 0.497 81 V N 4.936 124.853 119.914 0.005 0.000 2.763 81 V HA 0.330 4.451 4.120 0.002 0.000 0.306 81 V C -2.025 174.075 176.094 0.009 0.000 1.059 81 V CA -0.737 61.566 62.300 0.006 0.000 1.138 81 V CB -0.011 31.814 31.823 0.004 0.000 0.940 81 V HN 0.344 nan 8.190 nan 0.000 0.489 82 P HA 0.153 nan 4.420 nan 0.000 0.270 82 P C -0.890 176.420 177.300 0.018 0.000 1.223 82 P CA -0.182 62.927 63.100 0.015 0.000 0.785 82 P CB 0.366 32.077 31.700 0.017 0.000 0.923 83 V N 1.614 121.542 119.914 0.022 0.000 2.383 83 V HA 0.226 4.347 4.120 0.002 0.000 0.275 83 V C 1.039 177.154 176.094 0.035 0.000 1.036 83 V CA -0.503 61.813 62.300 0.027 0.000 0.889 83 V CB 0.421 32.258 31.823 0.024 0.000 0.985 83 V HN 0.741 nan 8.190 nan 0.000 0.459 84 T N 2.479 117.056 114.554 0.038 0.000 2.652 84 T HA 0.158 4.509 4.350 0.002 0.000 0.319 84 T C 1.065 175.796 174.700 0.053 0.000 1.029 84 T CA -0.010 62.116 62.100 0.044 0.000 0.990 84 T CB 0.535 69.421 68.868 0.030 0.000 1.098 84 T HN 0.376 nan 8.240 nan 0.000 0.520 85 L N 0.026 121.293 121.223 0.073 0.000 2.109 85 L HA 0.166 4.507 4.340 0.002 0.000 0.207 85 L C 2.184 179.062 176.870 0.014 0.000 1.086 85 L CA 1.371 56.273 54.840 0.104 0.000 0.760 85 L CB -1.493 40.697 42.059 0.219 0.000 0.910 85 L HN 0.796 nan 8.230 nan 0.000 0.437 86 F N 0.108 119.816 119.950 -0.403 0.000 2.065 86 F HA -0.300 4.228 4.527 0.002 0.000 0.298 86 F C 2.439 178.050 175.800 -0.315 0.000 1.112 86 F CA 2.144 59.651 58.000 -0.821 0.000 1.212 86 F CB -0.673 37.719 39.000 -1.013 0.000 0.975 86 F HN 0.141 nan 8.300 nan 0.000 0.476 87 S N 1.044 116.731 115.700 -0.021 0.000 2.365 87 S HA -0.273 4.198 4.470 0.002 0.000 0.221 87 S C 1.960 176.491 174.600 -0.116 0.000 1.037 87 S CA 1.729 59.901 58.200 -0.046 0.000 1.060 87 S CB -0.609 62.623 63.200 0.054 0.000 0.974 87 S HN 0.409 nan 8.310 nan 0.000 0.427 88 R N 0.135 120.609 120.500 -0.044 0.000 2.119 88 R HA -0.154 4.187 4.340 0.002 0.000 0.246 88 R C 2.582 178.869 176.300 -0.022 0.000 1.146 88 R CA 1.667 57.761 56.100 -0.010 0.000 0.962 88 R CB -1.043 29.281 30.300 0.039 0.000 0.863 88 R HN 0.429 nan 8.270 nan 0.000 0.442 89 C N -0.614 118.650 119.300 -0.059 0.000 2.442 89 C HA -0.081 4.380 4.460 0.002 0.000 0.279 89 C C 2.919 177.837 174.990 -0.120 0.000 1.237 89 C CA 1.035 60.027 59.018 -0.043 0.000 1.722 89 C CB -0.839 26.908 27.740 0.012 0.000 2.056 89 C HN 0.530 nan 8.230 nan 0.000 0.469 90 S N 0.252 115.759 115.700 -0.322 0.000 2.488 90 S HA -0.099 4.372 4.470 0.002 0.000 0.246 90 S C 1.675 176.186 174.600 -0.149 0.000 0.992 90 S CA 1.223 59.230 58.200 -0.323 0.000 0.963 90 S CB -0.201 62.650 63.200 -0.581 0.000 0.754 90 S HN 0.623 nan 8.310 nan 0.000 0.519 91 A N 0.392 123.159 122.820 -0.089 0.000 2.030 91 A HA 0.304 4.625 4.320 0.002 0.000 0.215 91 A C 1.981 179.581 177.584 0.028 0.000 1.164 91 A CA 0.300 52.322 52.037 -0.026 0.000 0.697 91 A CB -0.256 18.735 19.000 -0.015 0.000 0.827 91 A HN 0.539 nan 8.150 nan 0.000 0.457 92 L N -0.627 120.629 121.223 0.055 0.000 1.993 92 L HA -0.112 4.229 4.340 0.002 0.000 0.206 92 L C 2.467 179.426 176.870 0.149 0.000 1.074 92 L CA 1.100 56.012 54.840 0.121 0.000 0.746 92 L CB -0.879 41.276 42.059 0.159 0.000 0.896 92 L HN 0.185 nan 8.230 nan 0.000 0.435 93 V N 0.436 120.431 119.914 0.134 0.000 2.370 93 V HA -0.358 3.763 4.120 0.002 0.000 0.252 93 V C 2.172 178.378 176.094 0.186 0.000 1.068 93 V CA 2.305 64.716 62.300 0.186 0.000 1.061 93 V CB -0.637 31.246 31.823 0.101 0.000 0.656 93 V HN 0.523 nan 8.190 nan 0.000 0.455 94 D N 0.161 120.604 120.400 0.072 0.000 2.219 94 D HA -0.070 4.571 4.640 0.002 0.000 0.205 94 D C 1.864 178.237 176.300 0.123 0.000 0.970 94 D CA 1.101 55.133 54.000 0.052 0.000 0.851 94 D CB -0.117 40.676 40.800 -0.012 0.000 0.943 94 D HN 0.426 nan 8.370 nan 0.000 0.488 95 A N -1.040 121.855 122.820 0.125 0.000 2.235 95 A HA 0.100 4.421 4.320 0.002 0.000 0.208 95 A C 1.968 179.641 177.584 0.149 0.000 1.172 95 A CA 0.262 52.361 52.037 0.103 0.000 0.786 95 A CB -0.442 18.602 19.000 0.073 0.000 0.804 95 A HN 0.437 nan 8.150 nan 0.000 0.479 96 C N -2.955 116.503 119.300 0.264 0.000 2.426 96 C HA 0.154 4.615 4.460 0.002 0.000 0.318 96 C C 2.043 177.200 174.990 0.278 0.000 1.451 96 C CA 0.340 59.557 59.018 0.333 0.000 2.090 96 C CB -1.302 26.669 27.740 0.384 0.000 2.151 96 C HN 0.707 nan 8.230 nan 0.000 0.608 97 Y N 1.189 121.562 120.300 0.122 0.000 2.315 97 Y HA -0.211 4.340 4.550 0.001 0.000 0.288 97 Y C 2.590 178.526 175.900 0.060 0.000 1.154 97 Y CA 1.422 59.573 58.100 0.084 0.000 1.229 97 Y CB -0.737 37.745 38.460 0.037 0.000 0.980 97 Y HN 0.328 nan 8.280 nan 0.000 0.540 98 M N -1.342 118.384 119.600 0.210 0.000 2.077 98 M HA -0.257 4.224 4.480 0.002 0.000 0.261 98 M C 2.101 178.438 176.300 0.061 0.000 1.070 98 M CA 2.129 57.496 55.300 0.111 0.000 1.125 98 M CB -0.179 32.472 32.600 0.086 0.000 1.339 98 M HN 0.356 nan 8.290 nan 0.000 0.409 99 H N -1.287 117.725 119.070 -0.096 0.000 2.320 99 H HA -0.064 4.493 4.556 0.001 0.000 0.309 99 H C 1.234 176.420 175.328 -0.237 0.000 1.057 99 H CA 1.878 57.756 56.048 -0.283 0.000 1.374 99 H CB 0.059 29.454 29.762 -0.611 0.000 1.421 99 H HN 0.416 nan 8.280 nan 0.000 0.532 100 W N 0.336 121.633 121.300 -0.005 0.000 3.278 100 W HA 0.333 4.994 4.660 0.002 0.000 0.308 100 W C 1.204 177.648 176.519 -0.125 0.000 1.253 100 W CA 0.877 58.166 57.345 -0.094 0.000 1.759 100 W CB -0.219 29.228 29.460 -0.021 0.000 1.093 100 W HN 0.602 nan 8.180 nan 0.000 0.648 101 G N 1.967 110.804 108.800 0.061 0.000 2.196 101 G HA2 -0.335 3.626 3.960 0.002 0.000 0.268 101 G HA3 -0.335 3.626 3.960 0.002 0.000 0.268 101 G C 0.376 175.109 174.900 -0.278 0.000 0.975 101 G CA 0.942 46.021 45.100 -0.036 0.000 0.648 101 G HN 0.403 nan 8.290 nan 0.000 0.538 102 R N -2.178 118.101 120.500 -0.369 0.000 2.739 102 R HA 0.707 5.048 4.340 0.002 0.000 0.271 102 R C -1.465 174.548 176.300 -0.479 0.000 1.010 102 R CA -0.476 55.284 56.100 -0.567 0.000 0.897 102 R CB 1.282 31.449 30.300 -0.221 0.000 1.236 102 R HN 0.601 nan 8.270 nan 0.000 0.466 103 C N 2.454 121.502 119.300 -0.420 0.000 3.027 103 C HA 0.355 4.816 4.460 0.002 0.000 0.350 103 C C -0.100 174.932 174.990 0.070 0.000 1.042 103 C CA -0.423 58.561 59.018 -0.055 0.000 1.350 103 C CB 0.586 28.395 27.740 0.114 0.000 1.809 103 C HN 1.000 nan 8.230 nan 0.000 0.513 104 D N 1.985 122.530 120.400 0.242 0.000 2.338 104 D HA 0.111 4.752 4.640 0.002 0.000 0.208 104 D C 0.292 176.962 176.300 0.617 0.000 0.997 104 D CA 0.805 55.061 54.000 0.426 0.000 0.880 104 D CB 0.938 41.840 40.800 0.170 0.000 0.980 104 D HN 0.353 nan 8.370 nan 0.000 0.509 105 V N 1.980 122.159 119.914 0.443 0.000 2.531 105 V HA 0.287 4.408 4.120 0.002 0.000 0.301 105 V C -1.050 175.136 176.094 0.153 0.000 1.034 105 V CA -0.840 61.591 62.300 0.217 0.000 0.865 105 V CB 2.718 34.494 31.823 -0.078 0.000 0.995 105 V HN -0.027 nan 8.190 nan 0.000 0.424 106 L N 6.678 127.861 121.223 -0.067 0.000 2.346 106 L HA 0.796 5.137 4.340 0.002 0.000 0.276 106 L C -0.732 176.052 176.870 -0.143 0.000 1.006 106 L CA -0.145 54.624 54.840 -0.119 0.000 0.817 106 L CB 2.060 43.903 42.059 -0.359 0.000 1.272 106 L HN 0.395 nan 8.230 nan 0.000 0.421 107 V N 5.096 124.959 119.914 -0.085 0.000 2.380 107 V HA 0.358 4.479 4.120 0.002 0.000 0.268 107 V C -0.221 175.833 176.094 -0.066 0.000 1.008 107 V CA -0.781 61.470 62.300 -0.081 0.000 0.823 107 V CB 0.817 32.603 31.823 -0.063 0.000 1.053 107 V HN 0.730 nan 8.190 nan 0.000 0.446 108 N N 3.294 121.945 118.700 -0.081 0.000 2.399 108 N HA -0.001 4.740 4.740 0.002 0.000 0.284 108 N C 0.837 176.317 175.510 -0.050 0.000 1.283 108 N CA 0.396 53.403 53.050 -0.072 0.000 0.972 108 N CB 0.690 39.132 38.487 -0.074 0.000 1.328 108 N HN 0.732 nan 8.380 nan 0.000 0.486 109 N N 1.655 120.331 118.700 -0.039 0.000 2.545 109 N HA 0.059 4.800 4.740 0.002 0.000 0.190 109 N C 0.096 175.609 175.510 0.004 0.000 1.043 109 N CA -0.131 52.911 53.050 -0.013 0.000 0.879 109 N CB 0.129 38.618 38.487 0.004 0.000 1.210 109 N HN 0.442 nan 8.380 nan 0.000 0.437 110 A N 0.378 123.197 122.820 -0.003 0.000 2.608 110 A HA 0.277 4.598 4.320 0.002 0.000 0.239 110 A C 0.083 177.689 177.584 0.037 0.000 1.018 110 A CA 0.919 52.971 52.037 0.025 0.000 0.766 110 A CB -0.412 18.574 19.000 -0.024 0.000 0.928 110 A HN 0.324 nan 8.150 nan 0.000 0.512 111 S N 1.309 117.052 115.700 0.073 0.000 2.563 111 S HA 0.557 5.028 4.470 0.002 0.000 0.279 111 S C -0.435 174.256 174.600 0.150 0.000 1.155 111 S CA -0.044 58.216 58.200 0.101 0.000 0.928 111 S CB 0.872 64.136 63.200 0.108 0.000 1.107 111 S HN 1.812 nan 8.310 nan 0.000 0.462 112 S N 3.368 119.172 115.700 0.174 0.000 2.554 112 S HA 0.812 5.283 4.470 0.002 0.000 0.278 112 S C -0.818 173.954 174.600 0.287 0.000 1.242 112 S CA -0.577 57.769 58.200 0.244 0.000 1.051 112 S CB 0.999 64.345 63.200 0.243 0.000 0.986 112 S HN 0.882 nan 8.310 nan 0.000 0.502 113 F N 3.753 123.780 119.950 0.128 0.000 2.941 113 F HA 0.566 5.094 4.527 0.002 0.000 0.359 113 F C -1.613 174.309 175.800 0.203 0.000 1.231 113 F CA -0.800 57.175 58.000 -0.041 0.000 1.089 113 F CB 0.720 39.585 39.000 -0.225 0.000 1.407 113 F HN 0.817 nan 8.300 nan 0.000 0.538 114 Y N 3.069 123.131 120.300 -0.397 0.000 2.641 114 Y HA 0.733 5.284 4.550 0.001 0.000 0.333 114 Y C -3.207 172.179 175.900 -0.856 0.000 1.174 114 Y CA -3.112 54.680 58.100 -0.513 0.000 1.057 114 Y CB 0.418 38.729 38.460 -0.249 0.000 1.322 114 Y HN 0.236 nan 8.280 nan 0.000 0.457 115 P HA 0.092 nan 4.420 nan 0.000 0.266 115 P C -0.312 176.733 177.300 -0.424 0.000 1.186 115 P CA 0.635 63.198 63.100 -0.895 0.000 0.767 115 P CB 0.399 31.807 31.700 -0.486 0.000 0.820 116 T N 0.071 114.415 114.554 -0.350 0.000 3.954 116 T HA 0.250 4.601 4.350 0.002 0.000 0.226 116 T C -2.628 172.012 174.700 -0.101 0.000 1.049 116 T CA -1.531 60.471 62.100 -0.163 0.000 1.481 116 T CB -0.163 68.621 68.868 -0.141 0.000 0.853 116 T HN 0.233 nan 8.240 nan 0.000 0.632 117 P HA 0.214 nan 4.420 nan 0.000 0.268 117 P C 0.471 177.761 177.300 -0.017 0.000 1.208 117 P CA -0.398 62.676 63.100 -0.045 0.000 0.777 117 P CB 1.432 33.108 31.700 -0.040 0.000 0.875 118 L N 0.446 121.668 121.223 -0.002 0.000 2.408 118 L HA 0.132 4.472 4.340 0.002 0.000 0.215 118 L C 1.557 178.429 176.870 0.005 0.000 1.081 118 L CA 0.466 55.309 54.840 0.005 0.000 0.840 118 L CB -0.209 41.857 42.059 0.012 0.000 1.002 118 L HN 0.316 nan 8.230 nan 0.000 0.468 119 L N -1.233 119.993 121.223 0.004 0.000 2.798 119 L HA 0.521 4.862 4.340 0.002 0.000 0.230 119 L C 0.225 177.097 176.870 0.002 0.000 1.868 119 L CA -0.709 54.134 54.840 0.005 0.000 2.126 119 L CB 0.864 42.927 42.059 0.008 0.000 2.569 119 L HN 0.069 nan 8.230 nan 0.000 0.592 120 R N -1.289 119.213 120.500 0.003 0.000 3.720 120 R HA 0.652 4.993 4.340 0.002 0.000 0.258 120 R C -1.552 174.750 176.300 0.004 0.000 1.014 120 R CA -0.973 55.128 56.100 0.002 0.000 0.849 120 R CB 0.989 31.290 30.300 0.002 0.000 1.669 120 R HN 0.247 nan 8.270 nan 0.000 0.399 133 K N 1.355 121.762 120.400 0.011 0.000 2.032 133 K HA -0.248 4.073 4.320 0.002 0.000 0.218 133 K C 1.627 178.237 176.600 0.018 0.000 1.054 133 K CA 1.665 57.959 56.287 0.012 0.000 0.941 133 K CB 0.114 32.619 32.500 0.009 0.000 0.720 133 K HN 0.143 nan 8.250 nan 0.000 0.449 134 E N 0.023 120.234 120.200 0.018 0.000 2.160 134 E HA -0.182 4.169 4.350 0.002 0.000 0.195 134 E C 1.942 178.562 176.600 0.034 0.000 0.991 134 E CA 1.411 57.826 56.400 0.025 0.000 0.810 134 E CB -0.032 29.681 29.700 0.021 0.000 0.742 134 E HN 0.496 nan 8.360 nan 0.000 0.466 135 S N 0.404 116.123 115.700 0.031 0.000 2.387 135 S HA -0.213 4.258 4.470 0.002 0.000 0.230 135 S C 1.973 176.614 174.600 0.067 0.000 1.035 135 S CA 1.161 59.385 58.200 0.041 0.000 1.014 135 S CB -0.584 62.633 63.200 0.028 0.000 0.836 135 S HN 0.239 nan 8.310 nan 0.000 0.466 136 L N 1.698 122.954 121.223 0.055 0.000 2.007 136 L HA -0.019 4.322 4.340 0.002 0.000 0.205 136 L C 2.831 179.740 176.870 0.066 0.000 1.073 136 L CA 1.669 56.545 54.840 0.061 0.000 0.744 136 L CB -0.972 41.111 42.059 0.038 0.000 0.898 136 L HN 0.453 nan 8.230 nan 0.000 0.435 137 E N 0.198 120.426 120.200 0.048 0.000 2.510 137 E HA -0.116 4.235 4.350 0.002 0.000 0.202 137 E C 1.359 177.995 176.600 0.060 0.000 1.072 137 E CA 0.842 57.268 56.400 0.044 0.000 0.883 137 E CB -0.313 29.402 29.700 0.025 0.000 0.818 137 E HN 0.287 nan 8.360 nan 0.000 0.548 138 V N -0.340 119.620 119.914 0.076 0.000 3.523 138 V HA 0.255 4.376 4.120 0.002 0.000 0.255 138 V C 2.061 178.236 176.094 0.136 0.000 1.226 138 V CA 0.753 63.108 62.300 0.092 0.000 1.092 138 V CB 0.284 32.154 31.823 0.077 0.000 0.817 138 V HN 0.472 nan 8.190 nan 0.000 0.458 139 A N 0.520 123.435 122.820 0.158 0.000 1.930 139 A HA 0.102 4.423 4.320 0.002 0.000 0.215 139 A C 2.377 180.049 177.584 0.147 0.000 1.176 139 A CA 1.603 53.771 52.037 0.218 0.000 0.632 139 A CB -0.540 18.596 19.000 0.227 0.000 0.819 139 A HN 0.492 nan 8.150 nan 0.000 0.445 140 A N 0.268 123.175 122.820 0.145 0.000 1.883 140 A HA 0.069 4.390 4.320 0.002 0.000 0.217 140 A C 2.484 180.205 177.584 0.228 0.000 1.186 140 A CA 2.310 54.473 52.037 0.210 0.000 0.624 140 A CB -1.084 17.983 19.000 0.113 0.000 0.822 140 A HN 1.103 nan 8.150 nan 0.000 0.444 141 A N -0.723 122.187 122.820 0.149 0.000 2.015 141 A HA -0.102 4.219 4.320 0.002 0.000 0.219 141 A C 1.779 179.453 177.584 0.149 0.000 1.163 141 A CA 2.076 54.196 52.037 0.138 0.000 0.646 141 A CB -0.514 18.547 19.000 0.101 0.000 0.806 141 A HN 0.593 nan 8.150 nan 0.000 0.448 142 D N -0.081 120.410 120.400 0.151 0.000 2.121 142 D HA -0.052 4.588 4.640 0.002 0.000 0.209 142 D C 1.895 178.261 176.300 0.109 0.000 0.981 142 D CA 1.225 55.311 54.000 0.143 0.000 0.875 142 D CB -0.308 40.628 40.800 0.227 0.000 1.016 142 D HN 0.291 nan 8.370 nan 0.000 0.452 143 L N -0.548 120.708 121.223 0.055 0.000 2.013 143 L HA -0.184 4.157 4.340 0.002 0.000 0.212 143 L C 2.507 179.328 176.870 -0.083 0.000 1.073 143 L CA 1.093 55.901 54.840 -0.053 0.000 0.753 143 L CB -0.596 41.351 42.059 -0.186 0.000 0.890 143 L HN 0.092 nan 8.230 nan 0.000 0.432 144 F N -0.009 119.946 119.950 0.009 0.000 2.502 144 F HA -0.045 4.483 4.527 0.002 0.000 0.298 144 F C 2.229 178.034 175.800 0.009 0.000 1.111 144 F CA 1.079 59.079 58.000 -0.000 0.000 1.445 144 F CB -0.585 38.409 39.000 -0.010 0.000 1.081 144 F HN -0.004 nan 8.300 nan 0.000 0.558 145 G N -0.625 108.281 108.800 0.177 0.000 2.473 145 G HA2 -0.179 3.781 3.960 0.002 0.000 0.212 145 G HA3 -0.179 3.781 3.960 0.002 0.000 0.212 145 G C 1.807 176.756 174.900 0.083 0.000 1.211 145 G CA 0.781 45.962 45.100 0.136 0.000 0.813 145 G HN 0.378 nan 8.290 nan 0.000 0.541 146 S N 1.460 117.194 115.700 0.056 0.000 2.359 146 S HA -0.207 4.264 4.470 0.002 0.000 0.222 146 S C 2.022 176.631 174.600 0.015 0.000 1.038 146 S CA 1.679 59.898 58.200 0.030 0.000 1.051 146 S CB -0.671 62.552 63.200 0.037 0.000 0.944 146 S HN 0.346 nan 8.310 nan 0.000 0.433 147 N N 1.674 120.373 118.700 -0.000 0.000 2.396 147 N HA 0.192 4.933 4.740 0.002 0.000 0.180 147 N C 1.393 176.872 175.510 -0.052 0.000 1.028 147 N CA 1.198 54.225 53.050 -0.039 0.000 0.893 147 N CB -0.023 38.411 38.487 -0.088 0.000 0.967 147 N HN 0.692 nan 8.380 nan 0.000 0.440 148 A N -0.152 122.659 122.820 -0.015 0.000 1.690 148 A HA 0.199 4.520 4.320 0.002 0.000 0.213 148 A C 1.703 179.297 177.584 0.016 0.000 1.785 148 A CA -0.201 51.840 52.037 0.007 0.000 1.230 148 A CB 0.052 19.074 19.000 0.036 0.000 1.175 148 A HN -0.052 nan 8.150 nan 0.000 0.468 149 I N 1.398 121.989 120.570 0.036 0.000 2.179 149 I HA -0.201 3.970 4.170 0.002 0.000 0.242 149 I C 2.924 179.007 176.117 -0.057 0.000 1.088 149 I CA 1.847 63.112 61.300 -0.059 0.000 1.357 149 I CB -1.650 36.374 38.000 0.040 0.000 1.051 149 I HN 0.374 nan 8.210 nan 0.000 0.409 150 A N 1.706 124.578 122.820 0.086 0.000 1.865 150 A HA -0.144 4.177 4.320 0.002 0.000 0.217 150 A C 0.285 177.921 177.584 0.086 0.000 1.191 150 A CA 1.845 53.973 52.037 0.152 0.000 0.623 150 A CB -2.098 16.961 19.000 0.099 0.000 0.826 150 A HN 0.270 nan 8.150 nan 0.000 0.444 151 P HA -0.212 nan 4.420 nan 0.000 0.216 151 P C 1.446 178.736 177.300 -0.017 0.000 1.150 151 P CA 1.472 64.565 63.100 -0.011 0.000 0.843 151 P CB -0.193 31.492 31.700 -0.025 0.000 0.787 152 Y N -0.658 119.542 120.300 -0.165 0.000 2.097 152 Y HA -0.269 4.281 4.550 0.001 0.000 0.282 152 Y C 2.003 177.828 175.900 -0.124 0.000 1.152 152 Y CA 1.714 59.683 58.100 -0.218 0.000 1.136 152 Y CB -0.982 37.233 38.460 -0.410 0.000 0.975 152 Y HN -0.182 nan 8.280 nan 0.000 0.498 153 F N -0.048 120.033 119.950 0.217 0.000 2.102 153 F HA -0.217 4.311 4.527 0.002 0.000 0.298 153 F C 2.353 178.112 175.800 -0.068 0.000 1.105 153 F CA 1.337 59.396 58.000 0.099 0.000 1.239 153 F CB -1.324 37.761 39.000 0.141 0.000 0.991 153 F HN 0.063 nan 8.300 nan 0.000 0.474 154 L N -0.145 121.161 121.223 0.139 0.000 1.990 154 L HA -0.290 4.051 4.340 0.002 0.000 0.213 154 L C 2.499 179.382 176.870 0.022 0.000 1.072 154 L CA 1.556 56.430 54.840 0.056 0.000 0.755 154 L CB -0.785 41.289 42.059 0.025 0.000 0.889 154 L HN 0.125 nan 8.230 nan 0.000 0.432 155 I N -0.342 120.187 120.570 -0.069 0.000 2.264 155 I HA -0.341 3.830 4.170 0.002 0.000 0.248 155 I C 2.688 178.759 176.117 -0.077 0.000 1.111 155 I CA 1.404 62.628 61.300 -0.127 0.000 1.382 155 I CB -0.318 37.561 38.000 -0.200 0.000 1.060 155 I HN 0.315 nan 8.210 nan 0.000 0.418 156 K N 1.221 121.540 120.400 -0.135 0.000 2.057 156 K HA -0.143 4.178 4.320 0.002 0.000 0.206 156 K C 2.233 178.839 176.600 0.010 0.000 1.050 156 K CA 1.320 57.550 56.287 -0.094 0.000 0.935 156 K CB -0.052 32.393 32.500 -0.091 0.000 0.715 156 K HN 0.253 nan 8.250 nan 0.000 0.439 157 A N 0.986 123.816 122.820 0.017 0.000 1.858 157 A HA -0.173 4.148 4.320 0.002 0.000 0.216 157 A C 2.012 179.603 177.584 0.011 0.000 1.190 157 A CA 1.449 53.471 52.037 -0.024 0.000 0.617 157 A CB -0.974 17.982 19.000 -0.074 0.000 0.827 157 A HN 0.513 nan 8.150 nan 0.000 0.443 158 F N 1.229 121.134 119.950 -0.075 0.000 2.120 158 F HA -0.192 4.336 4.527 0.002 0.000 0.300 158 F C 2.472 178.217 175.800 -0.091 0.000 1.095 158 F CA 1.381 59.356 58.000 -0.042 0.000 1.249 158 F CB -0.524 38.474 39.000 -0.004 0.000 0.995 158 F HN 0.241 nan 8.300 nan 0.000 0.480 159 A N -0.278 122.700 122.820 0.263 0.000 1.930 159 A HA -0.169 4.152 4.320 0.002 0.000 0.217 159 A C 2.182 179.741 177.584 -0.041 0.000 1.175 159 A CA 1.453 53.555 52.037 0.107 0.000 0.627 159 A CB -0.639 18.393 19.000 0.054 0.000 0.815 159 A HN 0.492 nan 8.150 nan 0.000 0.443 160 Q N -0.372 119.395 119.800 -0.054 0.000 2.016 160 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 160 Q C 2.261 178.168 176.000 -0.154 0.000 0.978 160 Q CA 1.069 56.822 55.803 -0.082 0.000 0.833 160 Q CB -0.411 28.292 28.738 -0.057 0.000 0.895 160 Q HN 0.500 nan 8.270 nan 0.000 0.427 161 R N 0.075 120.420 120.500 -0.259 0.000 2.133 161 R HA -0.114 4.226 4.340 0.002 0.000 0.247 161 R C 2.295 178.462 176.300 -0.221 0.000 1.151 161 R CA 0.933 56.792 56.100 -0.401 0.000 0.971 161 R CB -1.334 28.412 30.300 -0.924 0.000 0.866 161 R HN 0.167 nan 8.270 nan 0.000 0.447 162 V N 1.000 120.757 119.914 -0.262 0.000 2.379 162 V HA -0.157 3.964 4.120 0.002 0.000 0.245 162 V C 2.545 178.544 176.094 -0.157 0.000 1.044 162 V CA 1.608 63.729 62.300 -0.298 0.000 1.036 162 V CB -0.829 30.610 31.823 -0.639 0.000 0.664 162 V HN 0.325 nan 8.190 nan 0.000 0.453 163 A N 0.067 122.809 122.820 -0.130 0.000 1.883 163 A HA -0.278 4.043 4.320 0.002 0.000 0.217 163 A C 2.010 179.567 177.584 -0.045 0.000 1.186 163 A CA 2.187 54.183 52.037 -0.069 0.000 0.624 163 A CB -0.686 18.282 19.000 -0.053 0.000 0.822 163 A HN 0.544 nan 8.150 nan 0.000 0.444 164 D N -0.052 120.314 120.400 -0.057 0.000 2.084 164 D HA -0.054 4.587 4.640 0.002 0.000 0.194 164 D C 0.673 176.968 176.300 -0.008 0.000 0.990 164 D CA 1.275 55.254 54.000 -0.036 0.000 0.826 164 D CB -1.074 39.692 40.800 -0.058 0.000 0.971 164 D HN 0.318 nan 8.370 nan 0.000 0.453 165 T N 2.662 117.219 114.554 0.005 0.000 2.891 165 T HA -0.047 4.304 4.350 0.002 0.000 0.296 165 T C 0.702 175.425 174.700 0.038 0.000 1.025 165 T CA 0.133 62.262 62.100 0.048 0.000 1.149 165 T CB 0.373 69.297 68.868 0.093 0.000 1.007 165 T HN 0.023 nan 8.240 nan 0.000 0.528 166 R N 2.065 122.589 120.500 0.040 0.000 2.698 166 R HA 0.197 4.538 4.340 0.002 0.000 0.266 166 R C 1.771 178.097 176.300 0.043 0.000 1.026 166 R CA 0.015 56.135 56.100 0.034 0.000 1.102 166 R CB 0.154 30.471 30.300 0.029 0.000 0.978 166 R HN 0.803 nan 8.270 nan 0.000 0.436 167 A N 3.316 126.158 122.820 0.037 0.000 1.859 167 A HA -0.311 4.010 4.320 0.002 0.000 0.218 167 A C 1.920 179.531 177.584 0.046 0.000 1.209 167 A CA 2.200 54.263 52.037 0.043 0.000 0.639 167 A CB -0.817 18.203 19.000 0.033 0.000 0.835 167 A HN 0.962 nan 8.150 nan 0.000 0.450 168 E N -0.262 119.958 120.200 0.034 0.000 2.187 168 E HA -0.292 4.059 4.350 0.002 0.000 0.199 168 E C 0.987 177.605 176.600 0.029 0.000 1.004 168 E CA 1.612 58.029 56.400 0.027 0.000 0.813 168 E CB -0.415 29.297 29.700 0.020 0.000 0.736 168 E HN 0.834 nan 8.360 nan 0.000 0.468 169 Q N 0.613 120.436 119.800 0.039 0.000 2.206 169 Q HA 0.286 4.627 4.340 0.002 0.000 0.265 169 Q C -0.465 175.575 176.000 0.066 0.000 0.866 169 Q CA -0.299 55.528 55.803 0.039 0.000 1.073 169 Q CB 0.776 29.535 28.738 0.036 0.000 1.165 169 Q HN 0.083 nan 8.270 nan 0.000 0.465 170 R N 0.007 120.560 120.500 0.089 0.000 2.536 170 R HA 0.477 4.818 4.340 0.002 0.000 0.279 170 R C 0.605 176.945 176.300 0.066 0.000 1.001 170 R CA -0.368 55.839 56.100 0.177 0.000 1.027 170 R CB 0.933 31.384 30.300 0.252 0.000 1.096 170 R HN 0.207 nan 8.270 nan 0.000 0.502 171 G N -0.697 108.076 108.800 -0.045 0.000 2.683 171 G HA2 0.066 4.027 3.960 0.002 0.000 0.260 171 G HA3 0.066 4.027 3.960 0.002 0.000 0.260 171 G C 0.311 174.951 174.900 -0.434 0.000 1.238 171 G CA -0.074 44.778 45.100 -0.414 0.000 0.934 171 G HN 0.539 nan 8.290 nan 0.000 0.534 172 T N -3.106 111.229 114.554 -0.365 0.000 3.288 172 T HA 0.398 4.748 4.350 0.002 0.000 0.293 172 T C 0.578 175.171 174.700 -0.179 0.000 1.008 172 T CA 0.493 62.470 62.100 -0.204 0.000 0.929 172 T CB -0.010 68.794 68.868 -0.107 0.000 1.152 172 T HN 0.638 nan 8.240 nan 0.000 0.517 173 S N 0.362 115.892 115.700 -0.283 0.000 3.022 173 S HA 0.308 4.779 4.470 0.002 0.000 0.247 173 S C -0.961 173.625 174.600 -0.024 0.000 0.845 173 S CA -0.529 57.605 58.200 -0.110 0.000 1.104 173 S CB -0.397 62.764 63.200 -0.065 0.000 1.228 173 S HN 0.444 nan 8.310 nan 0.000 0.532 174 Y N 2.304 122.677 120.300 0.123 0.000 2.729 174 Y HA 0.403 4.954 4.550 0.001 0.000 0.331 174 Y C 0.899 176.889 175.900 0.150 0.000 1.208 174 Y CA 0.339 58.571 58.100 0.220 0.000 1.521 174 Y CB 0.392 39.009 38.460 0.262 0.000 1.233 174 Y HN 0.263 nan 8.280 nan 0.000 0.539 175 S N 4.708 120.567 115.700 0.265 0.000 2.571 175 S HA 0.739 5.210 4.470 0.002 0.000 0.284 175 S C -1.039 173.511 174.600 -0.082 0.000 1.128 175 S CA -0.697 57.540 58.200 0.061 0.000 0.970 175 S CB 0.481 63.691 63.200 0.016 0.000 1.039 175 S HN 0.522 nan 8.310 nan 0.000 0.485 176 I N 4.038 124.510 120.570 -0.163 0.000 2.465 176 I HA 0.538 4.709 4.170 0.002 0.000 0.291 176 I C -1.063 174.956 176.117 -0.163 0.000 1.014 176 I CA -0.934 60.208 61.300 -0.263 0.000 1.093 176 I CB 2.128 39.910 38.000 -0.363 0.000 1.267 176 I HN 0.318 nan 8.210 nan 0.000 0.431 177 V N 5.608 125.433 119.914 -0.147 0.000 2.482 177 V HA 0.362 4.482 4.120 0.002 0.000 0.295 177 V C -0.484 175.556 176.094 -0.090 0.000 1.026 177 V CA -0.843 61.397 62.300 -0.100 0.000 0.856 177 V CB 1.652 33.427 31.823 -0.080 0.000 1.001 177 V HN 0.639 nan 8.190 nan 0.000 0.424 178 N N 5.100 123.753 118.700 -0.078 0.000 2.438 178 N HA 0.463 5.204 4.740 0.002 0.000 0.282 178 N C -0.514 174.967 175.510 -0.049 0.000 1.037 178 N CA -0.586 52.424 53.050 -0.067 0.000 0.942 178 N CB 1.709 40.156 38.487 -0.067 0.000 1.136 178 N HN 0.437 nan 8.380 nan 0.000 0.481 179 M N 2.722 122.297 119.600 -0.042 0.000 2.201 179 M HA 0.157 4.638 4.480 0.002 0.000 0.345 179 M C 0.591 176.871 176.300 -0.032 0.000 1.352 179 M CA -0.490 54.792 55.300 -0.030 0.000 1.218 179 M CB -0.097 32.490 32.600 -0.021 0.000 1.512 179 M HN 0.323 nan 8.290 nan 0.000 0.447 180 V N 0.067 119.959 119.914 -0.036 0.000 4.735 180 V HA 0.680 4.801 4.120 0.002 0.000 0.274 180 V C -0.102 175.971 176.094 -0.036 0.000 1.331 180 V CA -0.573 61.696 62.300 -0.050 0.000 0.760 180 V CB 1.074 32.864 31.823 -0.055 0.000 1.280 180 V HN 0.671 nan 8.190 nan 0.000 0.416 181 D N -1.707 118.666 120.400 -0.045 0.000 2.947 181 D HA 0.619 5.259 4.640 0.002 0.000 0.224 181 D C 0.120 176.411 176.300 -0.016 0.000 1.230 181 D CA 0.034 54.025 54.000 -0.015 0.000 0.871 181 D CB 2.208 43.008 40.800 0.001 0.000 1.671 181 D HN 0.807 nan 8.370 nan 0.000 0.507 182 A N 3.238 126.061 122.820 0.005 0.000 2.251 182 A HA 0.072 4.393 4.320 0.002 0.000 0.209 182 A C 1.229 178.807 177.584 -0.011 0.000 1.187 182 A CA 0.442 52.479 52.037 0.001 0.000 0.823 182 A CB -0.080 18.931 19.000 0.018 0.000 0.846 182 A HN 0.511 nan 8.150 nan 0.000 0.486 183 M N -0.361 119.241 119.600 0.004 0.000 2.313 183 M HA 0.040 4.521 4.480 0.002 0.000 0.273 183 M C 1.829 178.125 176.300 -0.007 0.000 1.049 183 M CA 1.203 56.493 55.300 -0.017 0.000 1.004 183 M CB -0.957 31.656 32.600 0.022 0.000 1.461 183 M HN 0.558 nan 8.290 nan 0.000 0.514 184 T N -1.947 112.599 114.554 -0.013 0.000 2.897 184 T HA -0.091 4.260 4.350 0.002 0.000 0.271 184 T C 1.894 176.581 174.700 -0.022 0.000 1.084 184 T CA 1.954 64.039 62.100 -0.024 0.000 1.123 184 T CB -0.281 68.541 68.868 -0.076 0.000 0.865 184 T HN 0.230 nan 8.240 nan 0.000 0.496 185 S N 1.790 117.471 115.700 -0.031 0.000 2.368 185 S HA -0.045 4.426 4.470 0.002 0.000 0.225 185 S C 1.066 175.650 174.600 -0.027 0.000 1.030 185 S CA 0.910 59.091 58.200 -0.031 0.000 0.999 185 S CB -0.264 62.912 63.200 -0.040 0.000 0.844 185 S HN 0.722 nan 8.310 nan 0.000 0.459 186 Q N 1.412 121.192 119.800 -0.035 0.000 2.636 186 Q HA 0.321 4.662 4.340 0.002 0.000 0.233 186 Q C -2.744 173.258 176.000 0.003 0.000 1.143 186 Q CA -1.956 53.830 55.803 -0.030 0.000 0.969 186 Q CB 0.730 29.426 28.738 -0.070 0.000 1.185 186 Q HN 0.190 nan 8.270 nan 0.000 0.546 187 P HA -0.160 nan 4.420 nan 0.000 0.263 187 P C -0.794 176.566 177.300 0.100 0.000 1.175 187 P CA -0.211 62.931 63.100 0.069 0.000 0.761 187 P CB 0.445 32.184 31.700 0.065 0.000 0.794 188 L N 5.261 126.575 121.223 0.152 0.000 2.369 188 L HA 0.157 4.498 4.340 0.002 0.000 0.279 188 L C -0.218 176.784 176.870 0.220 0.000 1.108 188 L CA -0.588 54.343 54.840 0.152 0.000 0.852 188 L CB -0.459 41.649 42.059 0.081 0.000 1.169 188 L HN 0.214 nan 8.230 nan 0.000 0.452 189 L N 6.927 128.258 121.223 0.179 0.000 2.640 189 L HA 0.273 4.614 4.340 0.002 0.000 0.280 189 L C 1.311 178.331 176.870 0.250 0.000 1.229 189 L CA 1.574 56.519 54.840 0.174 0.000 0.919 189 L CB -0.028 42.106 42.059 0.125 0.000 1.168 189 L HN 0.945 nan 8.230 nan 0.000 0.496 190 G N 3.437 112.333 108.800 0.160 0.000 2.205 190 G HA2 -0.361 3.600 3.960 0.002 0.000 0.261 190 G HA3 -0.361 3.600 3.960 0.002 0.000 0.261 190 G C 0.355 175.235 174.900 -0.033 0.000 0.980 190 G CA 0.561 45.700 45.100 0.064 0.000 0.632 190 G HN 0.666 nan 8.290 nan 0.000 0.533 191 Y N 2.170 122.481 120.300 0.019 0.000 2.801 191 Y HA 0.329 4.881 4.550 0.002 0.000 0.340 191 Y C 2.404 178.348 175.900 0.074 0.000 1.088 191 Y CA 0.587 58.701 58.100 0.024 0.000 1.444 191 Y CB -0.302 38.212 38.460 0.090 0.000 1.251 191 Y HN 0.223 nan 8.280 nan 0.000 0.522 192 T N -0.329 114.288 114.554 0.105 0.000 2.592 192 T HA -0.339 4.012 4.350 0.002 0.000 0.267 192 T C 2.127 176.862 174.700 0.058 0.000 1.060 192 T CA 2.045 64.195 62.100 0.082 0.000 1.167 192 T CB -0.144 68.757 68.868 0.055 0.000 0.863 192 T HN 0.421 nan 8.240 nan 0.000 0.431 193 M N -0.251 119.368 119.600 0.032 0.000 2.073 193 M HA -0.143 4.338 4.480 0.002 0.000 0.258 193 M C 2.279 178.448 176.300 -0.218 0.000 1.070 193 M CA 2.030 57.318 55.300 -0.021 0.000 1.103 193 M CB -0.761 31.844 32.600 0.007 0.000 1.321 193 M HN 0.305 nan 8.290 nan 0.000 0.405 194 Y N 1.609 121.798 120.300 -0.186 0.000 2.040 194 Y HA -0.308 4.242 4.550 0.001 0.000 0.275 194 Y C 2.424 178.269 175.900 -0.092 0.000 1.171 194 Y CA 2.443 60.479 58.100 -0.107 0.000 1.123 194 Y CB -1.113 37.442 38.460 0.158 0.000 0.963 194 Y HN 0.189 nan 8.280 nan 0.000 0.493 195 T N 1.224 115.653 114.554 -0.209 0.000 2.665 195 T HA -0.283 4.068 4.350 0.002 0.000 0.268 195 T C 1.952 176.499 174.700 -0.255 0.000 1.035 195 T CA 2.252 64.196 62.100 -0.261 0.000 1.151 195 T CB -0.404 68.456 68.868 -0.014 0.000 0.862 195 T HN 0.399 nan 8.240 nan 0.000 0.438 196 M N 0.786 120.276 119.600 -0.183 0.000 2.086 196 M HA -0.043 4.438 4.480 0.002 0.000 0.261 196 M C 2.825 178.976 176.300 -0.249 0.000 1.067 196 M CA 1.600 56.839 55.300 -0.103 0.000 1.116 196 M CB -0.477 32.208 32.600 0.142 0.000 1.348 196 M HN 0.310 nan 8.290 nan 0.000 0.407 197 A N 0.376 122.815 122.820 -0.636 0.000 1.883 197 A HA -0.185 4.136 4.320 0.002 0.000 0.217 197 A C 2.179 179.555 177.584 -0.346 0.000 1.186 197 A CA 1.613 53.255 52.037 -0.658 0.000 0.624 197 A CB -0.484 18.041 19.000 -0.792 0.000 0.822 197 A HN 0.261 nan 8.150 nan 0.000 0.444 198 K N -0.121 120.027 120.400 -0.420 0.000 2.002 198 K HA -0.139 4.182 4.320 0.002 0.000 0.209 198 K C 1.827 178.306 176.600 -0.201 0.000 1.048 198 K CA 1.771 57.853 56.287 -0.341 0.000 0.930 198 K CB -0.571 31.622 32.500 -0.511 0.000 0.714 198 K HN 0.701 nan 8.250 nan 0.000 0.438 199 E N 0.155 120.250 120.200 -0.174 0.000 2.268 199 E HA -0.096 4.255 4.350 0.002 0.000 0.195 199 E C 1.807 178.371 176.600 -0.060 0.000 0.995 199 E CA 0.707 57.049 56.400 -0.096 0.000 0.836 199 E CB 0.021 29.678 29.700 -0.071 0.000 0.763 199 E HN 0.291 nan 8.360 nan 0.000 0.491 200 A N 0.830 123.617 122.820 -0.055 0.000 1.930 200 A HA -0.140 4.181 4.320 0.002 0.000 0.217 200 A C 2.068 179.639 177.584 -0.022 0.000 1.175 200 A CA 0.752 52.786 52.037 -0.005 0.000 0.627 200 A CB -0.322 18.713 19.000 0.058 0.000 0.815 200 A HN 0.218 nan 8.150 nan 0.000 0.443 201 L N 0.062 121.251 121.223 -0.056 0.000 2.027 201 L HA -0.111 4.230 4.340 0.002 0.000 0.206 201 L C 2.159 179.002 176.870 -0.045 0.000 1.074 201 L CA 2.308 57.117 54.840 -0.051 0.000 0.745 201 L CB -0.693 41.320 42.059 -0.077 0.000 0.898 201 L HN 0.511 nan 8.230 nan 0.000 0.433 202 E N -0.732 119.436 120.200 -0.053 0.000 2.070 202 E HA -0.223 4.127 4.350 0.002 0.000 0.197 202 E C 2.054 178.636 176.600 -0.030 0.000 1.004 202 E CA 1.179 57.553 56.400 -0.043 0.000 0.805 202 E CB -0.578 29.095 29.700 -0.045 0.000 0.744 202 E HN 0.675 nan 8.360 nan 0.000 0.451 203 G N 1.214 110.000 108.800 -0.023 0.000 2.440 203 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 203 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 203 G C 1.520 176.418 174.900 -0.004 0.000 1.154 203 G CA 0.815 45.908 45.100 -0.011 0.000 0.767 203 G HN 0.185 nan 8.290 nan 0.000 0.552 204 L N 1.117 122.340 121.223 -0.000 0.000 2.042 204 L HA -0.041 4.300 4.340 0.002 0.000 0.210 204 L C 2.855 179.715 176.870 -0.017 0.000 1.076 204 L CA 2.710 57.557 54.840 0.012 0.000 0.749 204 L CB -1.157 40.911 42.059 0.015 0.000 0.893 204 L HN 0.202 nan 8.230 nan 0.000 0.432 205 T N -0.089 114.446 114.554 -0.031 0.000 2.595 205 T HA -0.225 4.126 4.350 0.002 0.000 0.264 205 T C 1.965 176.643 174.700 -0.037 0.000 1.058 205 T CA 1.943 64.017 62.100 -0.043 0.000 1.166 205 T CB -0.273 68.570 68.868 -0.043 0.000 0.863 205 T HN 0.362 nan 8.240 nan 0.000 0.415 206 R N 0.635 121.118 120.500 -0.028 0.000 2.094 206 R HA -0.101 4.240 4.340 0.002 0.000 0.239 206 R C 2.970 179.258 176.300 -0.020 0.000 1.137 206 R CA 1.659 57.745 56.100 -0.024 0.000 0.943 206 R CB -0.699 29.589 30.300 -0.019 0.000 0.850 206 R HN 0.248 nan 8.270 nan 0.000 0.433 207 S N -0.030 115.664 115.700 -0.010 0.000 2.368 207 S HA -0.121 4.350 4.470 0.002 0.000 0.225 207 S C 1.999 176.593 174.600 -0.010 0.000 1.030 207 S CA 1.187 59.387 58.200 -0.001 0.000 0.999 207 S CB -0.126 63.087 63.200 0.021 0.000 0.844 207 S HN 0.480 nan 8.310 nan 0.000 0.459 208 A N 1.404 124.210 122.820 -0.024 0.000 1.877 208 A HA 0.113 4.434 4.320 0.002 0.000 0.216 208 A C 2.412 179.970 177.584 -0.043 0.000 1.186 208 A CA 1.936 53.945 52.037 -0.046 0.000 0.620 208 A CB -1.391 17.564 19.000 -0.074 0.000 0.822 208 A HN 0.655 nan 8.150 nan 0.000 0.443 209 A N -0.352 122.442 122.820 -0.044 0.000 1.873 209 A HA -0.123 4.197 4.320 0.002 0.000 0.218 209 A C 2.174 179.736 177.584 -0.038 0.000 1.193 209 A CA 1.972 53.982 52.037 -0.045 0.000 0.629 209 A CB -0.819 18.151 19.000 -0.050 0.000 0.826 209 A HN 0.771 nan 8.150 nan 0.000 0.447 210 L N -0.137 121.067 121.223 -0.031 0.000 1.989 210 L HA -0.180 4.161 4.340 0.002 0.000 0.211 210 L C 2.324 179.184 176.870 -0.017 0.000 1.071 210 L CA 2.840 57.665 54.840 -0.025 0.000 0.749 210 L CB -0.813 41.236 42.059 -0.017 0.000 0.890 210 L HN 0.620 nan 8.230 nan 0.000 0.431 211 E N -0.673 119.520 120.200 -0.013 0.000 2.028 211 E HA -0.188 4.163 4.350 0.002 0.000 0.191 211 E C 2.119 178.714 176.600 -0.009 0.000 0.988 211 E CA 1.331 57.726 56.400 -0.007 0.000 0.799 211 E CB -0.230 29.468 29.700 -0.003 0.000 0.755 211 E HN 0.560 nan 8.360 nan 0.000 0.447 212 L N 0.594 121.808 121.223 -0.015 0.000 2.622 212 L HA 0.002 4.343 4.340 0.002 0.000 0.233 212 L C 2.331 179.201 176.870 -0.001 0.000 1.156 212 L CA 0.216 55.051 54.840 -0.009 0.000 0.866 212 L CB -0.338 41.713 42.059 -0.013 0.000 0.980 212 L HN 0.215 nan 8.230 nan 0.000 0.448 213 A N 0.866 123.680 122.820 -0.010 0.000 1.917 213 A HA -0.269 4.052 4.320 0.002 0.000 0.219 213 A C 2.576 180.162 177.584 0.004 0.000 1.182 213 A CA 2.218 54.249 52.037 -0.011 0.000 0.633 213 A CB -0.663 18.320 19.000 -0.028 0.000 0.819 213 A HN 0.542 nan 8.150 nan 0.000 0.448 214 S N 0.475 116.179 115.700 0.006 0.000 2.365 214 S HA -0.154 4.317 4.470 0.002 0.000 0.225 214 S C 1.594 176.208 174.600 0.024 0.000 1.039 214 S CA 1.645 59.853 58.200 0.013 0.000 1.033 214 S CB -0.900 62.306 63.200 0.010 0.000 0.887 214 S HN 0.457 nan 8.310 nan 0.000 0.447 215 L N 1.091 122.327 121.223 0.021 0.000 2.675 215 L HA 0.120 4.461 4.340 0.002 0.000 0.238 215 L C 0.575 177.487 176.870 0.071 0.000 1.155 215 L CA 0.338 55.194 54.840 0.027 0.000 0.881 215 L CB -1.111 40.942 42.059 -0.010 0.000 1.008 215 L HN 0.433 nan 8.230 nan 0.000 0.443 216 Q N 0.472 120.314 119.800 0.070 0.000 2.463 216 Q HA -0.177 4.163 4.340 0.002 0.000 0.299 216 Q C -0.501 175.590 176.000 0.151 0.000 1.353 216 Q CA 0.552 56.414 55.803 0.097 0.000 0.828 216 Q CB -1.388 27.420 28.738 0.116 0.000 1.157 216 Q HN 0.512 nan 8.270 nan 0.000 0.436 217 I N 0.888 121.524 120.570 0.110 0.000 2.389 217 I HA 0.375 4.546 4.170 0.002 0.000 0.288 217 I C 0.450 176.601 176.117 0.056 0.000 0.999 217 I CA -0.607 60.777 61.300 0.141 0.000 1.129 217 I CB 1.419 39.493 38.000 0.124 0.000 1.288 217 I HN 0.053 nan 8.210 nan 0.000 0.444 218 R N 4.720 125.248 120.500 0.048 0.000 2.457 218 R HA 0.717 5.058 4.340 0.002 0.000 0.284 218 R C -1.085 175.185 176.300 -0.050 0.000 1.024 218 R CA -0.734 55.357 56.100 -0.014 0.000 1.025 218 R CB 2.009 32.295 30.300 -0.022 0.000 1.063 218 R HN 0.344 nan 8.270 nan 0.000 0.493 219 V N 3.352 123.227 119.914 -0.066 0.000 2.488 219 V HA 0.349 4.470 4.120 0.002 0.000 0.293 219 V C -0.712 175.340 176.094 -0.071 0.000 1.027 219 V CA -0.949 61.299 62.300 -0.086 0.000 0.862 219 V CB 1.493 33.263 31.823 -0.089 0.000 1.008 219 V HN 0.787 nan 8.190 nan 0.000 0.428 220 N N 2.244 120.902 118.700 -0.070 0.000 2.405 220 N HA 0.760 5.501 4.740 0.002 0.000 0.285 220 N C -0.244 175.238 175.510 -0.046 0.000 1.262 220 N CA -0.372 52.648 53.050 -0.050 0.000 0.773 220 N CB 2.913 41.375 38.487 -0.041 0.000 1.490 220 N HN 0.790 nan 8.380 nan 0.000 0.486 221 G N -0.654 108.128 108.800 -0.030 0.000 2.498 221 G HA2 0.594 4.555 3.960 0.002 0.000 0.312 221 G HA3 0.594 4.555 3.960 0.002 0.000 0.312 221 G C -1.254 173.641 174.900 -0.010 0.000 1.230 221 G CA -0.392 44.691 45.100 -0.028 0.000 0.968 221 G HN 0.252 nan 8.290 nan 0.000 0.481 222 V N 0.980 120.888 119.914 -0.010 0.000 2.376 222 V HA 0.368 4.489 4.120 0.002 0.000 0.287 222 V C -0.058 176.034 176.094 -0.003 0.000 1.015 222 V CA -0.745 61.558 62.300 0.004 0.000 0.834 222 V CB 1.518 33.346 31.823 0.009 0.000 1.001 222 V HN 0.675 nan 8.190 nan 0.000 0.428 223 S N 7.572 123.272 115.700 0.001 0.000 2.592 223 S HA 0.391 4.862 4.470 0.002 0.000 0.305 223 S C -2.476 172.128 174.600 0.008 0.000 1.118 223 S CA -0.980 57.219 58.200 -0.002 0.000 1.075 223 S CB 0.627 63.824 63.200 -0.005 0.000 1.107 223 S HN 0.528 nan 8.310 nan 0.000 0.503 224 P HA 0.266 nan 4.420 nan 0.000 0.274 224 P C 0.813 178.128 177.300 0.026 0.000 1.231 224 P CA -0.170 62.935 63.100 0.008 0.000 0.790 224 P CB 0.807 32.500 31.700 -0.012 0.000 0.951 225 G N 1.824 110.656 108.800 0.052 0.000 2.548 225 G HA2 0.209 4.170 3.960 0.002 0.000 0.221 225 G HA3 0.209 4.170 3.960 0.002 0.000 0.221 225 G C -0.426 174.516 174.900 0.069 0.000 1.796 225 G CA -0.170 45.008 45.100 0.130 0.000 0.889 225 G HN 0.384 nan 8.290 nan 0.000 0.599 226 L N 2.124 123.347 121.223 -0.001 0.000 2.313 226 L HA 0.425 4.766 4.340 0.002 0.000 0.273 226 L C 0.354 177.184 176.870 -0.067 0.000 1.028 226 L CA -0.311 54.478 54.840 -0.085 0.000 0.871 226 L CB 1.320 43.264 42.059 -0.192 0.000 1.242 226 L HN 0.352 nan 8.230 nan 0.000 0.434 227 S N 2.020 117.680 115.700 -0.068 0.000 2.448 227 S HA 0.383 4.854 4.470 0.002 0.000 0.271 227 S C 0.335 174.897 174.600 -0.063 0.000 1.145 227 S CA -0.450 57.720 58.200 -0.051 0.000 1.022 227 S CB 1.129 64.303 63.200 -0.044 0.000 1.202 227 S HN 0.343 nan 8.310 nan 0.000 0.479 228 V N 2.590 122.473 119.914 -0.050 0.000 2.452 228 V HA 0.230 4.351 4.120 0.002 0.000 0.286 228 V C 0.161 176.211 176.094 -0.073 0.000 0.995 228 V CA -0.061 62.210 62.300 -0.048 0.000 1.116 228 V CB -1.657 30.148 31.823 -0.031 0.000 0.954 228 V HN 0.557 nan 8.190 nan 0.000 0.473 229 L N 5.926 127.098 121.223 -0.085 0.000 2.492 229 L HA 0.256 4.597 4.340 0.002 0.000 0.280 229 L C -1.707 175.113 176.870 -0.083 0.000 1.240 229 L CA -1.339 53.428 54.840 -0.121 0.000 0.831 229 L CB -0.225 41.754 42.059 -0.134 0.000 1.100 229 L HN 0.449 nan 8.230 nan 0.000 0.505 230 P HA -0.046 nan 4.420 nan 0.000 0.261 230 P C -0.193 177.098 177.300 -0.015 0.000 1.183 230 P CA 0.056 63.136 63.100 -0.033 0.000 0.761 230 P CB 0.300 31.991 31.700 -0.014 0.000 0.785 231 D N 1.519 121.920 120.400 0.001 0.000 2.393 231 D HA -0.178 4.463 4.640 0.002 0.000 0.220 231 D C 1.079 177.388 176.300 0.016 0.000 0.974 231 D CA 1.102 55.108 54.000 0.010 0.000 0.931 231 D CB 0.001 40.809 40.800 0.015 0.000 0.889 231 D HN 0.463 nan 8.370 nan 0.000 0.512 232 D N 0.373 120.782 120.400 0.015 0.000 2.355 232 D HA -0.014 4.627 4.640 0.002 0.000 0.233 232 D C 1.106 177.417 176.300 0.019 0.000 0.997 232 D CA -0.006 54.006 54.000 0.020 0.000 0.920 232 D CB 0.222 41.037 40.800 0.024 0.000 1.063 232 D HN 0.174 nan 8.370 nan 0.000 0.465 233 M N 1.274 120.877 119.600 0.005 0.000 2.240 233 M HA 0.118 4.599 4.480 0.002 0.000 0.346 233 M C -2.144 174.175 176.300 0.032 0.000 1.236 233 M CA -0.620 54.684 55.300 0.006 0.000 0.986 233 M CB -0.154 32.420 32.600 -0.043 0.000 1.786 233 M HN -0.248 nan 8.290 nan 0.000 0.457 234 P HA -0.058 nan 4.420 nan 0.000 0.287 234 P C -0.044 177.340 177.300 0.141 0.000 1.282 234 P CA 0.192 63.352 63.100 0.100 0.000 0.804 234 P CB 0.198 31.958 31.700 0.101 0.000 1.323 235 F N -1.033 118.930 119.950 0.022 0.000 2.383 235 F HA 0.035 4.562 4.527 0.001 0.000 0.287 235 F C 2.141 177.962 175.800 0.034 0.000 1.069 235 F CA 0.988 59.001 58.000 0.022 0.000 1.402 235 F CB -0.546 38.463 39.000 0.015 0.000 1.116 235 F HN 0.019 nan 8.300 nan 0.000 0.549 236 S N 0.318 116.094 115.700 0.126 0.000 2.399 236 S HA -0.141 4.330 4.470 0.002 0.000 0.231 236 S C 2.063 176.636 174.600 -0.045 0.000 1.022 236 S CA 1.348 59.554 58.200 0.010 0.000 0.983 236 S CB -0.457 62.811 63.200 0.113 0.000 0.803 236 S HN 0.262 nan 8.310 nan 0.000 0.480 237 V N 1.732 121.657 119.914 0.018 0.000 2.283 237 V HA -0.180 3.941 4.120 0.002 0.000 0.243 237 V C 2.453 178.615 176.094 0.113 0.000 1.039 237 V CA 1.521 63.880 62.300 0.098 0.000 1.016 237 V CB -0.776 31.113 31.823 0.110 0.000 0.650 237 V HN 0.452 nan 8.190 nan 0.000 0.449 238 Q N -0.474 119.311 119.800 -0.025 0.000 2.112 238 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 238 Q C 2.388 178.315 176.000 -0.121 0.000 0.987 238 Q CA 1.622 57.383 55.803 -0.070 0.000 0.858 238 Q CB -0.217 28.446 28.738 -0.125 0.000 0.905 238 Q HN 0.565 nan 8.270 nan 0.000 0.420 239 E N 0.979 120.990 120.200 -0.315 0.000 2.023 239 E HA -0.187 4.164 4.350 0.002 0.000 0.196 239 E C 1.723 178.235 176.600 -0.146 0.000 1.003 239 E CA 1.161 57.367 56.400 -0.324 0.000 0.809 239 E CB -0.302 29.112 29.700 -0.475 0.000 0.755 239 E HN 0.329 nan 8.360 nan 0.000 0.449 240 D N -0.433 119.907 120.400 -0.100 0.000 2.158 240 D HA -0.175 4.466 4.640 0.002 0.000 0.197 240 D C 1.973 178.177 176.300 -0.160 0.000 0.995 240 D CA 1.007 54.942 54.000 -0.109 0.000 0.846 240 D CB -0.319 40.419 40.800 -0.103 0.000 0.941 240 D HN 0.261 nan 8.370 nan 0.000 0.456 241 Y N 1.209 121.433 120.300 -0.126 0.000 2.109 241 Y HA -0.106 4.445 4.550 0.002 0.000 0.281 241 Y C 2.539 178.319 175.900 -0.199 0.000 1.113 241 Y CA 1.369 59.377 58.100 -0.153 0.000 1.098 241 Y CB -0.332 38.040 38.460 -0.147 0.000 0.996 241 Y HN -0.049 nan 8.280 nan 0.000 0.485 242 R N 0.716 121.212 120.500 -0.008 0.000 2.211 242 R HA -0.180 4.161 4.340 0.002 0.000 0.240 242 R C 1.555 177.804 176.300 -0.084 0.000 1.144 242 R CA 1.736 57.791 56.100 -0.073 0.000 0.992 242 R CB -0.698 29.565 30.300 -0.061 0.000 0.869 242 R HN 0.305 nan 8.270 nan 0.000 0.462 243 R N 0.758 121.207 120.500 -0.085 0.000 2.323 243 R HA 0.086 4.427 4.340 0.002 0.000 0.198 243 R C 1.184 177.443 176.300 -0.068 0.000 0.988 243 R CA 0.542 56.601 56.100 -0.068 0.000 1.041 243 R CB 0.161 30.422 30.300 -0.065 0.000 0.926 243 R HN 0.296 nan 8.270 nan 0.000 0.476 244 K N -0.018 120.319 120.400 -0.105 0.000 2.354 244 K HA 0.124 4.445 4.320 0.002 0.000 0.194 244 K C 0.022 176.611 176.600 -0.019 0.000 1.038 244 K CA 0.073 56.323 56.287 -0.061 0.000 1.052 244 K CB 0.950 33.407 32.500 -0.071 0.000 0.861 244 K HN -0.096 nan 8.250 nan 0.000 0.535 245 V N 3.277 123.126 119.914 -0.108 0.000 2.470 245 V HA 0.036 4.157 4.120 0.002 0.000 0.276 245 V C -1.713 174.374 176.094 -0.011 0.000 1.040 245 V CA -1.090 61.180 62.300 -0.051 0.000 1.008 245 V CB 1.073 32.828 31.823 -0.113 0.000 0.990 245 V HN 0.034 nan 8.190 nan 0.000 0.477 246 P HA -0.112 nan 4.420 nan 0.000 0.215 246 P C 0.377 177.618 177.300 -0.099 0.000 1.153 246 P CA 0.710 63.794 63.100 -0.027 0.000 0.853 246 P CB 0.182 31.874 31.700 -0.015 0.000 0.788 247 L N -0.335 120.778 121.223 -0.183 0.000 2.283 247 L HA 0.167 4.508 4.340 0.002 0.000 0.287 247 L C -0.164 176.435 176.870 -0.451 0.000 1.073 247 L CA -0.237 54.329 54.840 -0.457 0.000 0.822 247 L CB -1.158 40.522 42.059 -0.632 0.000 1.186 247 L HN 0.152 nan 8.230 nan 0.000 0.436 248 Y N 2.139 122.435 120.300 -0.007 0.000 4.779 248 Y HA -0.355 4.195 4.550 -0.000 0.000 0.284 248 Y C 1.088 176.977 175.900 -0.018 0.000 0.973 248 Y CA 0.631 58.725 58.100 -0.011 0.000 1.792 248 Y CB -2.262 36.191 38.460 -0.013 0.000 1.120 248 Y HN 0.717 nan 8.280 nan 0.000 0.450 249 Q N -0.467 119.383 119.800 0.083 0.000 2.463 249 Q HA -0.198 4.143 4.340 0.002 0.000 0.299 249 Q C 0.169 176.187 176.000 0.030 0.000 1.353 249 Q CA 1.708 57.529 55.803 0.030 0.000 0.828 249 Q CB -1.220 27.532 28.738 0.024 0.000 1.157 249 Q HN 0.842 nan 8.270 nan 0.000 0.436 250 R N -0.890 119.636 120.500 0.044 0.000 2.664 250 R HA 0.556 4.897 4.340 0.002 0.000 0.266 250 R C -0.685 175.624 176.300 0.014 0.000 1.046 250 R CA -0.800 55.315 56.100 0.025 0.000 0.885 250 R CB 0.903 31.234 30.300 0.050 0.000 1.254 250 R HN 0.106 nan 8.270 nan 0.000 0.465 251 N N 1.244 119.931 118.700 -0.022 0.000 2.288 251 N HA 0.009 4.750 4.740 0.002 0.000 0.237 251 N C -0.308 175.205 175.510 0.005 0.000 1.311 251 N CA -0.133 52.897 53.050 -0.034 0.000 0.909 251 N CB 0.615 39.068 38.487 -0.056 0.000 1.167 251 N HN 0.753 nan 8.380 nan 0.000 0.476 252 S N -0.976 114.726 115.700 0.003 0.000 2.645 252 S HA 0.371 4.842 4.470 0.002 0.000 0.266 252 S C 0.315 174.917 174.600 0.003 0.000 1.258 252 S CA -0.747 57.466 58.200 0.021 0.000 0.990 252 S CB 0.549 63.762 63.200 0.023 0.000 0.967 252 S HN 0.826 nan 8.310 nan 0.000 0.556 253 S N -0.012 115.691 115.700 0.006 0.000 2.690 253 S HA 0.695 5.166 4.470 0.002 0.000 0.291 253 S C 1.171 175.770 174.600 -0.001 0.000 1.138 253 S CA -0.500 57.699 58.200 -0.003 0.000 1.013 253 S CB 0.926 64.123 63.200 -0.006 0.000 1.053 253 S HN 1.288 nan 8.310 nan 0.000 0.539 254 A N 0.196 123.014 122.820 -0.003 0.000 2.024 254 A HA -0.090 4.231 4.320 0.002 0.000 0.220 254 A C 2.053 179.640 177.584 0.005 0.000 1.164 254 A CA 1.702 53.738 52.037 -0.001 0.000 0.643 254 A CB -0.988 18.011 19.000 -0.001 0.000 0.806 254 A HN 0.974 nan 8.150 nan 0.000 0.451 255 E N -0.111 120.092 120.200 0.005 0.000 2.028 255 E HA -0.176 4.175 4.350 0.002 0.000 0.190 255 E C 1.786 178.395 176.600 0.015 0.000 0.984 255 E CA 1.017 57.423 56.400 0.009 0.000 0.800 255 E CB -0.147 29.556 29.700 0.005 0.000 0.758 255 E HN 0.730 nan 8.360 nan 0.000 0.448 256 E N -0.073 120.136 120.200 0.015 0.000 2.273 256 E HA -0.194 4.157 4.350 0.002 0.000 0.198 256 E C 1.964 178.579 176.600 0.025 0.000 1.002 256 E CA 1.064 57.478 56.400 0.024 0.000 0.828 256 E CB 0.158 29.879 29.700 0.036 0.000 0.747 256 E HN 0.181 nan 8.360 nan 0.000 0.491 257 V N 0.585 120.511 119.914 0.020 0.000 2.436 257 V HA -0.166 3.955 4.120 0.002 0.000 0.240 257 V C 2.389 178.498 176.094 0.025 0.000 1.040 257 V CA 1.525 63.837 62.300 0.019 0.000 1.052 257 V CB -0.120 31.708 31.823 0.009 0.000 0.707 257 V HN 0.308 nan 8.190 nan 0.000 0.469 258 S N 0.504 116.216 115.700 0.021 0.000 2.400 258 S HA -0.257 4.214 4.470 0.002 0.000 0.232 258 S C 1.487 176.111 174.600 0.040 0.000 1.025 258 S CA 1.772 59.985 58.200 0.023 0.000 0.993 258 S CB -0.632 62.578 63.200 0.017 0.000 0.808 258 S HN 0.568 nan 8.310 nan 0.000 0.478 259 D N 1.734 122.162 120.400 0.047 0.000 2.149 259 D HA -0.054 4.587 4.640 0.002 0.000 0.198 259 D C 1.928 178.297 176.300 0.115 0.000 0.990 259 D CA 1.030 55.072 54.000 0.069 0.000 0.839 259 D CB -0.539 40.289 40.800 0.047 0.000 0.948 259 D HN 0.362 nan 8.370 nan 0.000 0.460 260 V N 0.202 120.175 119.914 0.098 0.000 2.490 260 V HA -0.187 3.934 4.120 0.002 0.000 0.250 260 V C 2.404 178.591 176.094 0.154 0.000 1.061 260 V CA 0.964 63.353 62.300 0.149 0.000 1.064 260 V CB -0.419 31.460 31.823 0.093 0.000 0.670 260 V HN 0.109 nan 8.190 nan 0.000 0.461 261 V N -0.358 119.603 119.914 0.079 0.000 2.283 261 V HA -0.171 3.949 4.120 0.002 0.000 0.243 261 V C 2.263 178.370 176.094 0.021 0.000 1.039 261 V CA 1.671 63.989 62.300 0.029 0.000 1.016 261 V CB -0.531 31.289 31.823 -0.005 0.000 0.650 261 V HN 0.385 nan 8.190 nan 0.000 0.449 262 I N -0.305 120.293 120.570 0.047 0.000 2.361 262 I HA -0.206 3.965 4.170 0.002 0.000 0.251 262 I C 2.141 178.311 176.117 0.089 0.000 1.133 262 I CA 1.397 62.728 61.300 0.052 0.000 1.413 262 I CB -0.750 37.297 38.000 0.077 0.000 1.073 262 I HN 0.359 nan 8.210 nan 0.000 0.424 263 F N 0.670 120.628 119.950 0.014 0.000 2.113 263 F HA -0.149 4.380 4.527 0.003 0.000 0.297 263 F C 2.182 177.994 175.800 0.021 0.000 1.103 263 F CA 1.577 59.589 58.000 0.020 0.000 1.248 263 F CB -0.536 38.474 39.000 0.017 0.000 0.999 263 F HN -0.055 nan 8.300 nan 0.000 0.475 264 L N -0.715 120.357 121.223 -0.251 0.000 2.191 264 L HA -0.271 4.070 4.340 0.002 0.000 0.212 264 L C 2.364 179.083 176.870 -0.253 0.000 1.103 264 L CA 1.115 55.757 54.840 -0.329 0.000 0.769 264 L CB -0.681 41.320 42.059 -0.096 0.000 0.908 264 L HN 0.319 nan 8.230 nan 0.000 0.438 265 C N -1.164 118.044 119.300 -0.153 0.000 2.533 265 C HA 0.037 4.498 4.460 0.002 0.000 0.272 265 C C 1.935 176.900 174.990 -0.042 0.000 1.371 265 C CA -0.039 58.931 59.018 -0.080 0.000 1.758 265 C CB -0.638 27.058 27.740 -0.073 0.000 1.972 265 C HN 0.579 nan 8.230 nan 0.000 0.522 266 S N 2.613 118.265 115.700 -0.080 0.000 2.596 266 S HA 0.144 4.614 4.470 0.002 0.000 0.260 266 S C -1.112 173.434 174.600 -0.091 0.000 1.336 266 S CA -0.425 57.752 58.200 -0.038 0.000 0.993 266 S CB 0.332 63.533 63.200 0.001 0.000 0.923 266 S HN 0.292 nan 8.310 nan 0.000 0.567 267 P HA 0.006 nan 4.420 nan 0.000 0.233 267 P C 0.546 177.826 177.300 -0.034 0.000 1.167 267 P CA 0.652 63.731 63.100 -0.035 0.000 0.770 267 P CB 0.037 31.729 31.700 -0.013 0.000 0.837 268 K N 0.175 120.556 120.400 -0.032 0.000 2.574 268 K HA 0.112 4.432 4.320 0.002 0.000 0.193 268 K C 1.179 177.752 176.600 -0.045 0.000 1.035 268 K CA 0.495 56.809 56.287 0.044 0.000 0.982 268 K CB -0.171 32.458 32.500 0.215 0.000 0.795 268 K HN 0.141 nan 8.250 nan 0.000 0.491 269 A N 0.933 123.620 122.820 -0.221 0.000 2.579 269 A HA 0.074 4.395 4.320 0.002 0.000 0.254 269 A C 1.119 178.635 177.584 -0.113 0.000 0.873 269 A CA -0.474 51.407 52.037 -0.260 0.000 1.106 269 A CB 0.106 18.654 19.000 -0.754 0.000 1.222 269 A HN 0.237 nan 8.150 nan 0.000 0.470 270 K N -1.562 118.823 120.400 -0.025 0.000 2.442 270 K HA -0.054 4.267 4.320 0.002 0.000 0.198 270 K C 0.938 177.589 176.600 0.084 0.000 1.042 270 K CA 1.286 57.584 56.287 0.018 0.000 0.958 270 K CB -0.302 32.220 32.500 0.036 0.000 0.766 270 K HN 0.356 nan 8.250 nan 0.000 0.474 271 Y N 1.620 121.907 120.300 -0.023 0.000 2.468 271 Y HA 0.374 4.925 4.550 0.001 0.000 0.268 271 Y C -0.293 175.605 175.900 -0.004 0.000 1.177 271 Y CA -1.115 56.982 58.100 -0.004 0.000 1.265 271 Y CB 0.410 38.874 38.460 0.007 0.000 1.103 271 Y HN -0.089 nan 8.280 nan 0.000 0.522 272 I N 0.600 121.167 120.570 -0.005 0.000 2.336 272 I HA 0.362 4.533 4.170 0.002 0.000 0.292 272 I C 0.028 176.097 176.117 -0.080 0.000 0.991 272 I CA -0.341 60.937 61.300 -0.037 0.000 1.227 272 I CB 1.658 39.658 38.000 0.001 0.000 1.366 272 I HN -0.088 nan 8.210 nan 0.000 0.466 273 T N 3.207 117.706 114.554 -0.093 0.000 2.886 273 T HA 0.505 4.856 4.350 0.002 0.000 0.330 273 T C 0.209 174.867 174.700 -0.069 0.000 1.488 273 T CA 0.240 62.290 62.100 -0.083 0.000 1.054 273 T CB 1.432 70.240 68.868 -0.100 0.000 1.348 273 T HN 1.008 nan 8.240 nan 0.000 0.489 274 G N 2.233 111.000 108.800 -0.055 0.000 2.198 274 G HA2 -0.154 3.807 3.960 0.002 0.000 0.260 274 G HA3 -0.154 3.807 3.960 0.002 0.000 0.260 274 G C 0.115 174.996 174.900 -0.031 0.000 1.025 274 G CA 1.010 46.083 45.100 -0.044 0.000 0.769 274 G HN 1.590 nan 8.290 nan 0.000 0.507 275 T N -3.328 111.211 114.554 -0.025 0.000 2.906 275 T HA 0.650 5.001 4.350 0.002 0.000 0.295 275 T C -0.261 174.437 174.700 -0.004 0.000 1.061 275 T CA -0.423 61.672 62.100 -0.009 0.000 1.000 275 T CB 2.611 71.483 68.868 0.006 0.000 1.103 275 T HN 0.664 nan 8.240 nan 0.000 0.486 276 C N 2.276 121.576 119.300 0.001 0.000 2.379 276 C HA 0.636 5.097 4.460 0.002 0.000 0.323 276 C C 0.104 175.104 174.990 0.016 0.000 1.262 276 C CA -0.908 58.111 59.018 0.002 0.000 1.581 276 C CB -0.282 27.453 27.740 -0.009 0.000 2.221 276 C HN 0.855 nan 8.230 nan 0.000 0.497 277 I N 3.562 124.148 120.570 0.027 0.000 2.307 277 I HA 0.233 4.404 4.170 0.002 0.000 0.289 277 I C 0.262 176.393 176.117 0.024 0.000 1.021 277 I CA -0.128 61.194 61.300 0.037 0.000 1.224 277 I CB 0.641 38.683 38.000 0.071 0.000 1.376 277 I HN 0.580 nan 8.210 nan 0.000 0.470 278 K N 5.021 125.430 120.400 0.016 0.000 2.326 278 K HA 0.356 4.677 4.320 0.002 0.000 0.275 278 K C -0.457 176.152 176.600 0.016 0.000 1.018 278 K CA -0.192 56.102 56.287 0.013 0.000 0.962 278 K CB 1.428 33.932 32.500 0.007 0.000 0.953 278 K HN 0.352 nan 8.250 nan 0.000 0.475 279 V N 3.570 123.496 119.914 0.021 0.000 2.502 279 V HA 0.019 4.140 4.120 0.002 0.000 0.261 279 V C -0.325 175.788 176.094 0.032 0.000 0.996 279 V CA -0.536 61.777 62.300 0.023 0.000 1.095 279 V CB 0.327 32.164 31.823 0.024 0.000 1.325 279 V HN 0.872 nan 8.190 nan 0.000 0.574 280 D N 0.720 121.143 120.400 0.039 0.000 2.469 280 D HA 0.165 4.805 4.640 0.002 0.000 0.215 280 D C 1.457 177.797 176.300 0.067 0.000 1.154 280 D CA 0.374 54.418 54.000 0.074 0.000 0.832 280 D CB 0.809 41.676 40.800 0.111 0.000 1.008 280 D HN 0.576 nan 8.370 nan 0.000 0.506 281 G N 0.559 109.366 108.800 0.012 0.000 2.258 281 G HA2 -0.131 3.830 3.960 0.002 0.000 0.274 281 G HA3 -0.131 3.830 3.960 0.002 0.000 0.274 281 G C 1.213 176.092 174.900 -0.035 0.000 1.021 281 G CA 0.612 45.682 45.100 -0.050 0.000 0.798 281 G HN 1.397 nan 8.290 nan 0.000 0.507 282 G N -1.959 106.843 108.800 0.004 0.000 2.143 282 G HA2 -0.288 3.673 3.960 0.002 0.000 0.249 282 G HA3 -0.288 3.673 3.960 0.002 0.000 0.249 282 G C 0.885 175.830 174.900 0.075 0.000 0.981 282 G CA 1.198 46.304 45.100 0.010 0.000 0.665 282 G HN 1.484 nan 8.290 nan 0.000 0.528 283 Y N 2.447 122.724 120.300 -0.038 0.000 2.224 283 Y HA -0.099 4.451 4.550 0.001 0.000 0.289 283 Y C 2.723 178.611 175.900 -0.020 0.000 1.146 283 Y CA 2.173 60.258 58.100 -0.025 0.000 1.182 283 Y CB -0.467 37.986 38.460 -0.012 0.000 0.983 283 Y HN 0.643 nan 8.280 nan 0.000 0.524 284 S N -0.776 114.844 115.700 -0.132 0.000 2.603 284 S HA -0.030 4.441 4.470 0.002 0.000 0.229 284 S C 1.474 175.986 174.600 -0.148 0.000 0.972 284 S CA 0.789 58.862 58.200 -0.211 0.000 0.935 284 S CB -0.854 62.278 63.200 -0.113 0.000 0.769 284 S HN 0.488 nan 8.310 nan 0.000 0.536 285 L N 1.712 122.876 121.223 -0.099 0.000 2.585 285 L HA 0.182 4.523 4.340 0.002 0.000 0.226 285 L C 1.136 177.964 176.870 -0.070 0.000 1.113 285 L CA 0.110 54.910 54.840 -0.068 0.000 0.876 285 L CB -0.684 41.351 42.059 -0.039 0.000 1.072 285 L HN 0.371 nan 8.230 nan 0.000 0.468 286 T N -0.261 114.237 114.554 -0.094 0.000 2.904 286 T HA 0.460 4.811 4.350 0.002 0.000 0.290 286 T C 0.070 174.715 174.700 -0.091 0.000 1.018 286 T CA -0.717 61.343 62.100 -0.068 0.000 1.075 286 T CB 1.463 70.316 68.868 -0.024 0.000 0.986 286 T HN 0.331 nan 8.240 nan 0.000 0.523 287 R N 0.734 121.202 120.500 -0.053 0.000 2.888 287 R HA 0.806 5.147 4.340 0.002 0.000 0.266 287 R C -0.155 176.125 176.300 -0.033 0.000 1.020 287 R CA -1.246 54.824 56.100 -0.050 0.000 0.963 287 R CB 1.230 31.508 30.300 -0.038 0.000 1.197 287 R HN 0.740 nan 8.270 nan 0.000 0.481 288 A N 0.000 122.802 122.820 -0.029 0.000 2.254 288 A HA 0.000 4.321 4.320 0.002 0.000 0.244 288 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 288 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486