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 1o68_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAKNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGLT PQSVFAFGGY DATA SEQUENCE KVQGRGGKAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPAAEH IF 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.605 174.600 0.009 0.000 1.055 0 S CA 0.000 58.202 58.200 0.003 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 L N 3.287 124.519 121.223 0.014 0.000 2.562 1 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 1 L C -0.688 176.200 176.870 0.030 0.000 1.167 1 L CA -0.209 54.647 54.840 0.027 0.000 0.917 1 L CB -0.259 41.815 42.059 0.025 0.000 1.187 1 L HN 0.485 nan 8.230 nan 0.000 0.482 2 I N 5.325 125.921 120.570 0.042 0.000 2.379 2 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 2 I C 0.771 176.925 176.117 0.062 0.000 1.063 2 I CA 0.033 61.357 61.300 0.040 0.000 1.351 2 I CB 0.180 38.197 38.000 0.029 0.000 1.410 2 I HN 0.746 nan 8.210 nan 0.000 0.505 3 T N 2.426 117.003 114.554 0.037 0.000 2.883 3 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 3 T C 1.118 175.832 174.700 0.023 0.000 1.041 3 T CA -0.674 61.444 62.100 0.031 0.000 1.007 3 T CB 1.803 70.676 68.868 0.008 0.000 1.220 3 T HN 0.149 nan 8.240 nan 0.000 0.552 4 V N 1.645 121.569 119.914 0.017 0.000 2.427 4 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 4 V C 2.501 178.599 176.094 0.007 0.000 1.051 4 V CA 2.187 64.495 62.300 0.012 0.000 1.048 4 V CB -1.417 30.412 31.823 0.010 0.000 0.666 4 V HN 0.838 nan 8.190 nan 0.000 0.456 5 N N -0.013 118.689 118.700 0.004 0.000 2.120 5 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 5 N C 1.789 177.301 175.510 0.002 0.000 1.024 5 N CA 1.765 54.816 53.050 0.002 0.000 0.852 5 N CB -0.335 38.151 38.487 -0.001 0.000 1.003 5 N HN 0.447 nan 8.380 nan 0.000 0.424 6 T N 1.654 116.210 114.554 0.004 0.000 2.684 6 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 6 T C 1.958 176.659 174.700 0.002 0.000 1.036 6 T CA 0.885 62.987 62.100 0.004 0.000 1.148 6 T CB -0.410 68.463 68.868 0.007 0.000 0.863 6 T HN 0.160 nan 8.240 nan 0.000 0.436 7 L N 0.669 121.894 121.223 0.004 0.000 2.083 7 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 7 L C 2.900 179.770 176.870 -0.001 0.000 1.083 7 L CA 1.455 56.296 54.840 0.001 0.000 0.752 7 L CB -0.688 41.372 42.059 0.002 0.000 0.899 7 L HN 0.346 nan 8.230 nan 0.000 0.433 8 Q N -0.004 119.797 119.800 0.001 0.000 2.079 8 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 8 Q C 0.919 176.919 176.000 -0.001 0.000 0.974 8 Q CA 0.970 56.773 55.803 0.000 0.000 0.840 8 Q CB 0.077 28.816 28.738 0.001 0.000 0.898 8 Q HN 0.426 nan 8.270 nan 0.000 0.430 12 A N 1.488 124.307 122.820 -0.003 0.000 1.933 12 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 12 A C 2.134 179.716 177.584 -0.003 0.000 1.175 12 A CA 2.073 54.109 52.037 -0.002 0.000 0.628 12 A CB -0.558 18.442 19.000 -0.001 0.000 0.814 12 A HN 0.470 nan 8.150 nan 0.000 0.444 13 A N -2.070 120.748 122.820 -0.004 0.000 2.123 13 A HA 0.390 4.710 4.320 -0.000 0.000 0.214 13 A C 1.908 179.489 177.584 -0.005 0.000 1.152 13 A CA 1.346 53.380 52.037 -0.004 0.000 0.728 13 A CB -0.771 18.226 19.000 -0.005 0.000 0.814 13 A HN 1.901 nan 8.150 nan 0.000 0.464 14 G N -0.663 108.133 108.800 -0.006 0.000 2.132 14 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 14 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 14 G C -0.040 174.854 174.900 -0.010 0.000 0.989 14 G CA 0.364 45.460 45.100 -0.007 0.000 0.676 14 G HN 0.762 nan 8.290 nan 0.000 0.522 15 E N 0.959 121.153 120.200 -0.011 0.000 2.194 15 E HA 0.409 4.759 4.350 -0.000 0.000 0.284 15 E C 0.217 176.806 176.600 -0.019 0.000 1.035 15 E CA -0.846 55.545 56.400 -0.015 0.000 0.836 15 E CB 0.372 30.064 29.700 -0.014 0.000 1.070 15 E HN 0.003 nan 8.360 nan 0.000 0.401 16 K N 4.119 124.504 120.400 -0.025 0.000 2.412 16 K HA 0.176 4.496 4.320 -0.000 0.000 0.281 16 K C -0.022 176.555 176.600 -0.038 0.000 1.027 16 K CA 0.033 56.301 56.287 -0.032 0.000 0.989 16 K CB 0.274 32.751 32.500 -0.039 0.000 0.935 16 K HN 0.510 nan 8.250 nan 0.000 0.475 17 I N 2.388 122.940 120.570 -0.030 0.000 2.371 17 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 17 I C 0.743 176.842 176.117 -0.029 0.000 1.028 17 I CA -0.332 60.953 61.300 -0.025 0.000 1.345 17 I CB 1.333 39.325 38.000 -0.012 0.000 1.407 17 I HN 0.561 nan 8.210 nan 0.000 0.501 21 T N -0.386 114.045 114.554 -0.206 0.000 2.904 21 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 21 T C -0.249 174.128 174.700 -0.538 0.000 1.018 21 T CA -0.113 61.794 62.100 -0.322 0.000 1.075 21 T CB 1.820 70.539 68.868 -0.248 0.000 0.986 21 T HN 0.857 nan 8.240 nan 0.000 0.523 22 A N 1.812 124.189 122.820 -0.738 0.000 2.488 22 A HA 0.631 4.951 4.320 -0.000 0.000 0.295 22 A C -0.752 176.447 177.584 -0.642 0.000 1.045 22 A CA -0.980 50.692 52.037 -0.608 0.000 0.703 22 A CB 0.749 19.597 19.000 -0.254 0.000 1.271 22 A HN 0.934 nan 8.150 nan 0.000 0.400 23 Y N 0.502 120.824 120.300 0.037 0.000 2.471 23 Y HA 0.322 4.872 4.550 -0.000 0.000 0.249 23 Y C 0.674 176.684 175.900 0.184 0.000 1.116 23 Y CA -0.086 58.043 58.100 0.048 0.000 1.240 23 Y CB 0.867 39.271 38.460 -0.095 0.000 1.251 23 Y HN 0.664 nan 8.280 nan 0.000 0.527 24 E N -0.653 119.697 120.200 0.250 0.000 2.410 24 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 24 E C 0.189 176.855 176.600 0.111 0.000 0.937 24 E CA -0.329 56.198 56.400 0.212 0.000 0.793 24 E CB 2.115 32.007 29.700 0.319 0.000 1.314 24 E HN -0.146 nan 8.360 nan 0.000 0.447 25 S N 0.039 115.767 115.700 0.046 0.000 2.395 25 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 25 S C 1.669 176.257 174.600 -0.020 0.000 1.027 25 S CA 1.568 59.768 58.200 -0.000 0.000 0.965 25 S CB 0.006 63.192 63.200 -0.022 0.000 0.812 25 S HN 0.452 nan 8.310 nan 0.000 0.482 26 S N 0.749 116.417 115.700 -0.054 0.000 2.356 26 S HA 0.001 4.470 4.470 -0.000 0.000 0.223 26 S C 1.445 175.921 174.600 -0.206 0.000 1.032 26 S CA 1.458 59.554 58.200 -0.173 0.000 1.005 26 S CB -0.555 62.464 63.200 -0.301 0.000 0.867 26 S HN 0.632 nan 8.310 nan 0.000 0.449 27 F N 1.762 121.683 119.950 -0.048 0.000 2.171 27 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 27 F C 2.537 178.283 175.800 -0.089 0.000 1.090 27 F CA 0.748 58.703 58.000 -0.076 0.000 1.293 27 F CB -0.514 38.431 39.000 -0.092 0.000 1.013 27 F HN 0.180 nan 8.300 nan 0.000 0.486 28 A N 0.143 123.013 122.820 0.084 0.000 1.902 28 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 28 A C 2.393 179.966 177.584 -0.018 0.000 1.181 28 A CA 1.760 53.800 52.037 0.004 0.000 0.623 28 A CB -1.272 17.717 19.000 -0.019 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 A N -0.449 122.354 122.820 -0.029 0.000 1.902 29 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 29 A C 1.479 179.040 177.584 -0.039 0.000 1.181 29 A CA 1.063 53.077 52.037 -0.039 0.000 0.623 29 A CB -0.696 18.275 19.000 -0.049 0.000 0.818 29 A HN 0.646 nan 8.150 nan 0.000 0.443 33 D N 0.836 121.221 120.400 -0.026 0.000 2.219 33 D HA 0.072 4.712 4.640 -0.000 0.000 0.205 33 D C 1.635 177.921 176.300 -0.023 0.000 0.970 33 D CA 1.516 55.502 54.000 -0.024 0.000 0.851 33 D CB 0.113 40.898 40.800 -0.026 0.000 0.943 33 D HN 0.201 nan 8.370 nan 0.000 0.488 34 A N -0.863 121.942 122.820 -0.025 0.000 2.238 34 A HA 0.460 4.780 4.320 -0.000 0.000 0.208 34 A C 1.806 179.374 177.584 -0.026 0.000 1.177 34 A CA 0.810 52.831 52.037 -0.027 0.000 0.804 34 A CB -0.405 18.575 19.000 -0.034 0.000 0.823 34 A HN 0.455 nan 8.150 nan 0.000 0.482 35 G N -1.833 106.953 108.800 -0.023 0.000 2.163 35 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.213 35 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.213 35 G C 0.142 175.031 174.900 -0.019 0.000 0.991 35 G CA -0.048 45.038 45.100 -0.023 0.000 0.653 35 G HN 0.675 nan 8.290 nan 0.000 0.518 36 V N 1.427 121.333 119.914 -0.014 0.000 2.529 36 V HA 0.362 4.481 4.120 -0.000 0.000 0.292 36 V C 0.927 177.013 176.094 -0.014 0.000 1.028 36 V CA 0.408 62.707 62.300 -0.003 0.000 1.074 36 V CB 1.112 32.929 31.823 -0.009 0.000 0.958 36 V HN 0.489 nan 8.190 nan 0.000 0.481 40 L N 4.797 125.957 121.223 -0.106 0.000 2.268 40 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 40 L C -0.200 176.616 176.870 -0.090 0.000 1.064 40 L CA 0.016 54.812 54.840 -0.075 0.000 0.824 40 L CB 1.419 43.453 42.059 -0.042 0.000 1.202 40 L HN 0.331 nan 8.230 nan 0.000 0.433 41 V N 6.393 126.285 119.914 -0.036 0.000 2.287 41 V HA 0.392 4.512 4.120 -0.000 0.000 0.246 41 V C 1.162 177.336 176.094 0.132 0.000 1.165 41 V CA 0.047 62.370 62.300 0.038 0.000 1.088 41 V CB -0.493 31.372 31.823 0.070 0.000 1.242 41 V HN 0.885 nan 8.190 nan 0.000 0.497 42 G N 2.712 111.650 108.800 0.229 0.000 2.477 42 G HA2 0.379 4.339 3.960 -0.000 0.000 0.304 42 G HA3 0.379 4.339 3.960 -0.000 0.000 0.304 42 G C 0.635 175.654 174.900 0.198 0.000 1.175 42 G CA -0.233 44.995 45.100 0.214 0.000 0.907 42 G HN 0.704 nan 8.290 nan 0.000 0.509 43 D N -0.840 119.642 120.400 0.136 0.000 2.378 43 D HA -0.142 4.498 4.640 -0.000 0.000 0.227 43 D C 2.105 178.434 176.300 0.048 0.000 1.012 43 D CA 0.886 54.942 54.000 0.093 0.000 0.905 43 D CB -0.288 40.583 40.800 0.118 0.000 0.895 43 D HN 0.307 nan 8.370 nan 0.000 0.532 44 S N 0.733 116.480 115.700 0.079 0.000 2.465 44 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 44 S C 2.028 176.521 174.600 -0.179 0.000 1.000 44 S CA 0.939 59.160 58.200 0.035 0.000 0.964 44 S CB -0.980 62.307 63.200 0.144 0.000 0.763 44 S HN 0.465 nan 8.310 nan 0.000 0.512 45 L N 0.790 121.786 121.223 -0.379 0.000 2.353 45 L HA 0.314 4.654 4.340 -0.000 0.000 0.220 45 L C 1.415 178.065 176.870 -0.367 0.000 1.133 45 L CA 0.645 55.026 54.840 -0.765 0.000 0.798 45 L CB -1.787 39.710 42.059 -0.937 0.000 0.922 45 L HN 0.232 nan 8.230 nan 0.000 0.445 49 V N 0.338 120.020 119.914 -0.387 0.000 2.690 49 V HA -0.021 4.099 4.120 -0.000 0.000 0.240 49 V C 2.127 178.170 176.094 -0.085 0.000 1.078 49 V CA 1.812 63.974 62.300 -0.230 0.000 1.102 49 V CB -0.137 31.487 31.823 -0.333 0.000 0.800 49 V HN 0.549 nan 8.190 nan 0.000 0.479 50 Q N 0.290 120.037 119.800 -0.087 0.000 2.398 50 Q HA 0.202 4.542 4.340 -0.000 0.000 0.204 50 Q C 1.627 177.623 176.000 -0.008 0.000 0.932 50 Q CA 0.720 56.511 55.803 -0.019 0.000 0.916 50 Q CB 0.369 29.103 28.738 -0.007 0.000 1.024 50 Q HN 0.718 nan 8.270 nan 0.000 0.504 51 G N 1.859 110.648 108.800 -0.019 0.000 2.153 51 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 51 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 51 G C -0.017 174.884 174.900 0.002 0.000 0.994 51 G CA 0.251 45.354 45.100 0.005 0.000 0.698 51 G HN 0.212 nan 8.290 nan 0.000 0.521 52 R N -0.622 119.875 120.500 -0.005 0.000 2.652 52 R HA 0.512 4.851 4.340 -0.000 0.000 0.271 52 R C 1.435 177.735 176.300 -0.001 0.000 1.129 52 R CA -0.036 56.068 56.100 0.007 0.000 1.200 52 R CB 0.480 30.791 30.300 0.018 0.000 1.146 52 R HN 0.143 nan 8.270 nan 0.000 0.581 53 K N 0.162 120.574 120.400 0.021 0.000 2.361 53 K HA 0.010 4.330 4.320 -0.000 0.000 0.196 53 K C 0.497 177.107 176.600 0.016 0.000 1.039 53 K CA 0.546 56.844 56.287 0.019 0.000 1.001 53 K CB 0.369 32.903 32.500 0.057 0.000 0.795 53 K HN 0.609 nan 8.250 nan 0.000 0.495 54 S N -1.410 114.312 115.700 0.038 0.000 2.705 54 S HA 0.137 4.607 4.470 -0.000 0.000 0.280 54 S C 0.577 175.193 174.600 0.025 0.000 1.174 54 S CA -0.569 57.642 58.200 0.019 0.000 0.823 54 S CB 1.411 64.643 63.200 0.055 0.000 1.162 54 S HN 0.059 nan 8.310 nan 0.000 0.487 55 T N -0.743 113.823 114.554 0.020 0.000 3.107 55 T HA 0.235 4.585 4.350 -0.000 0.000 0.249 55 T C 1.474 176.214 174.700 0.067 0.000 1.096 55 T CA 0.174 62.299 62.100 0.041 0.000 1.012 55 T CB -0.550 68.352 68.868 0.058 0.000 0.977 55 T HN 0.355 nan 8.240 nan 0.000 0.527 56 L N 1.641 122.876 121.223 0.020 0.000 2.046 56 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 56 L C -0.565 176.404 176.870 0.164 0.000 1.077 56 L CA 1.493 56.322 54.840 -0.019 0.000 0.747 56 L CB -1.378 40.493 42.059 -0.313 0.000 0.896 56 L HN 0.234 nan 8.230 nan 0.000 0.432 57 P HA -0.031 nan 4.420 nan 0.000 0.234 57 P C 0.183 177.558 177.300 0.124 0.000 1.167 57 P CA 0.396 63.568 63.100 0.120 0.000 0.763 57 P CB -0.028 31.717 31.700 0.075 0.000 0.835 58 V N 1.016 121.011 119.914 0.134 0.000 2.585 58 V HA 0.076 4.196 4.120 -0.000 0.000 0.296 58 V C 1.077 177.257 176.094 0.143 0.000 1.035 58 V CA 0.237 62.613 62.300 0.126 0.000 1.084 58 V CB 0.367 32.261 31.823 0.120 0.000 0.953 58 V HN 0.208 nan 8.190 nan 0.000 0.483 59 S N 4.688 120.461 115.700 0.121 0.000 2.722 59 S HA 0.470 4.940 4.470 -0.000 0.000 0.292 59 S C 0.644 175.310 174.600 0.110 0.000 1.135 59 S CA -0.707 57.557 58.200 0.107 0.000 1.003 59 S CB 1.526 64.774 63.200 0.080 0.000 1.067 59 S HN 0.493 nan 8.310 nan 0.000 0.546 60 L N 1.161 122.439 121.223 0.092 0.000 2.046 60 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 60 L C 2.734 179.657 176.870 0.089 0.000 1.077 60 L CA 1.942 56.834 54.840 0.086 0.000 0.747 60 L CB -1.011 41.087 42.059 0.065 0.000 0.896 60 L HN 0.956 nan 8.230 nan 0.000 0.432 61 R N -0.170 120.377 120.500 0.078 0.000 2.083 61 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 61 R C 0.592 176.964 176.300 0.119 0.000 1.137 61 R CA 1.340 57.486 56.100 0.077 0.000 0.951 61 R CB -0.387 29.940 30.300 0.045 0.000 0.851 61 R HN 0.400 nan 8.270 nan 0.000 0.434 65 Y N 2.040 122.338 120.300 -0.003 0.000 2.114 65 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 65 Y C 2.585 178.415 175.900 -0.116 0.000 1.143 65 Y CA 2.357 60.404 58.100 -0.088 0.000 1.135 65 Y CB -0.608 37.748 38.460 -0.173 0.000 0.980 65 Y HN 0.451 nan 8.280 nan 0.000 0.499 66 H N -1.073 117.948 119.070 -0.081 0.000 2.389 66 H HA -0.097 4.458 4.556 -0.000 0.000 0.299 66 H C 2.116 177.389 175.328 -0.093 0.000 1.081 66 H CA 1.789 57.755 56.048 -0.136 0.000 1.345 66 H CB -0.516 29.299 29.762 0.088 0.000 1.393 66 H HN 0.366 nan 8.280 nan 0.000 0.520 67 T N 0.979 115.574 114.554 0.069 0.000 2.720 67 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 67 T C 1.886 176.570 174.700 -0.027 0.000 1.037 67 T CA 1.415 63.531 62.100 0.026 0.000 1.144 67 T CB -0.069 68.821 68.868 0.036 0.000 0.864 67 T HN 0.505 nan 8.240 nan 0.000 0.444 68 E N 0.109 120.274 120.200 -0.058 0.000 2.077 68 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 68 E C 2.551 179.085 176.600 -0.111 0.000 0.989 68 E CA 1.201 57.559 56.400 -0.071 0.000 0.800 68 E CB -0.308 29.355 29.700 -0.061 0.000 0.746 68 E HN 0.473 nan 8.360 nan 0.000 0.452 69 C N 0.404 119.579 119.300 -0.209 0.000 2.413 69 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 69 C C 2.758 177.703 174.990 -0.076 0.000 1.228 69 C CA 0.453 59.361 59.018 -0.182 0.000 1.731 69 C CB -0.798 26.777 27.740 -0.275 0.000 2.042 69 C HN 0.264 nan 8.230 nan 0.000 0.468 70 V N 1.462 121.348 119.914 -0.047 0.000 2.332 70 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 70 V C 2.696 178.761 176.094 -0.048 0.000 1.055 70 V CA 2.211 64.490 62.300 -0.034 0.000 1.038 70 V CB -1.266 30.537 31.823 -0.033 0.000 0.651 70 V HN 0.625 nan 8.190 nan 0.000 0.450 71 A N -0.221 122.570 122.820 -0.048 0.000 2.019 71 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 71 A C 2.317 179.885 177.584 -0.027 0.000 1.164 71 A CA 1.478 53.492 52.037 -0.038 0.000 0.644 71 A CB -0.456 18.533 19.000 -0.019 0.000 0.805 71 A HN 0.542 nan 8.150 nan 0.000 0.449 72 R N -1.174 119.307 120.500 -0.031 0.000 2.236 72 R HA -0.006 4.334 4.340 -0.000 0.000 0.208 72 R C 1.952 178.237 176.300 -0.025 0.000 1.036 72 R CA 0.790 56.876 56.100 -0.024 0.000 1.001 72 R CB -0.100 30.184 30.300 -0.026 0.000 0.896 72 R HN 0.511 nan 8.270 nan 0.000 0.464 73 G N 0.570 109.352 108.800 -0.030 0.000 2.709 73 G HA2 0.157 4.117 3.960 -0.000 0.000 0.208 73 G HA3 0.157 4.117 3.960 -0.000 0.000 0.208 73 G C 0.419 175.299 174.900 -0.032 0.000 1.129 73 G CA 0.109 45.191 45.100 -0.031 0.000 0.793 73 G HN 0.282 nan 8.290 nan 0.000 0.524 74 A N 0.196 122.993 122.820 -0.039 0.000 2.498 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.239 74 A C 1.062 178.631 177.584 -0.026 0.000 1.068 74 A CA 0.402 52.411 52.037 -0.046 0.000 0.766 74 A CB 0.721 19.674 19.000 -0.079 0.000 1.003 74 A HN 0.212 nan 8.150 nan 0.000 0.497 75 K N 1.387 121.775 120.400 -0.021 0.000 2.550 75 K HA 0.165 4.485 4.320 -0.000 0.000 0.225 75 K C 1.308 177.914 176.600 0.011 0.000 1.361 75 K CA 0.527 56.813 56.287 -0.003 0.000 0.801 75 K CB -0.328 32.168 32.500 -0.007 0.000 1.698 75 K HN 0.748 nan 8.250 nan 0.000 0.411 76 N N 0.808 119.510 118.700 0.003 0.000 2.432 76 N HA 0.269 5.009 4.740 -0.000 0.000 0.174 76 N C 0.982 176.500 175.510 0.014 0.000 1.037 76 N CA 0.666 53.724 53.050 0.015 0.000 0.892 76 N CB 0.029 38.519 38.487 0.006 0.000 1.049 76 N HN 0.401 nan 8.380 nan 0.000 0.442 80 V N 4.352 124.217 119.914 -0.083 0.000 2.398 80 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 80 V C 0.142 176.221 176.094 -0.024 0.000 1.026 80 V CA -0.374 61.904 62.300 -0.037 0.000 0.868 80 V CB 1.788 33.593 31.823 -0.029 0.000 0.982 80 V HN 0.725 nan 8.190 nan 0.000 0.443 81 S N 2.971 118.664 115.700 -0.011 0.000 2.472 81 S HA 0.432 4.902 4.470 -0.000 0.000 0.303 81 S C -0.601 173.998 174.600 -0.003 0.000 1.099 81 S CA -0.688 57.516 58.200 0.006 0.000 1.077 81 S CB 1.360 64.568 63.200 0.014 0.000 1.031 81 S HN 0.755 nan 8.310 nan 0.000 0.487 82 D N 1.897 122.309 120.400 0.021 0.000 2.382 82 D HA 0.227 4.867 4.640 -0.000 0.000 0.245 82 D C -0.219 176.058 176.300 -0.039 0.000 1.120 82 D CA 0.005 54.004 54.000 -0.002 0.000 0.890 82 D CB 0.618 41.451 40.800 0.056 0.000 1.201 82 D HN 0.356 nan 8.370 nan 0.000 0.433 83 L N 4.932 126.055 121.223 -0.167 0.000 2.313 83 L HA 0.261 4.601 4.340 -0.000 0.000 0.282 83 L C -1.848 174.997 176.870 -0.043 0.000 1.092 83 L CA -1.542 53.167 54.840 -0.219 0.000 0.831 83 L CB 0.985 42.642 42.059 -0.671 0.000 1.159 83 L HN 0.160 nan 8.230 nan 0.000 0.442 84 P HA 0.007 nan 4.420 nan 0.000 0.276 84 P C -0.513 177.015 177.300 0.380 0.000 1.244 84 P CA -0.542 62.702 63.100 0.239 0.000 0.801 84 P CB 0.645 32.454 31.700 0.180 0.000 1.006 85 F N 1.856 121.945 119.950 0.232 0.000 2.612 85 F HA 0.260 4.787 4.527 -0.000 0.000 0.389 85 F C 1.472 177.326 175.800 0.090 0.000 1.055 85 F CA 2.073 60.170 58.000 0.162 0.000 1.232 85 F CB -0.494 38.568 39.000 0.103 0.000 1.044 85 F HN 0.753 nan 8.300 nan 0.000 0.560 86 G N 3.393 111.689 108.800 -0.840 0.000 2.268 86 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.240 86 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.240 86 G C 0.905 175.643 174.900 -0.270 0.000 1.010 86 G CA 0.092 44.779 45.100 -0.688 0.000 0.618 86 G HN 1.491 nan 8.290 nan 0.000 0.516 87 A N -0.336 122.453 122.820 -0.052 0.000 2.218 87 A HA 0.588 4.908 4.320 -0.000 0.000 0.209 87 A C 1.552 179.225 177.584 0.148 0.000 1.168 87 A CA 1.946 54.021 52.037 0.064 0.000 0.804 87 A CB -0.275 18.801 19.000 0.127 0.000 0.834 87 A HN 1.625 nan 8.150 nan 0.000 0.482 88 Y N -3.744 116.529 120.300 -0.044 0.000 2.459 88 Y HA 0.377 4.927 4.550 -0.000 0.000 0.271 88 Y C 1.372 177.273 175.900 0.001 0.000 1.063 88 Y CA 0.035 58.133 58.100 -0.003 0.000 1.216 88 Y CB -0.173 38.301 38.460 0.024 0.000 1.335 88 Y HN 0.123 nan 8.280 nan 0.000 0.550 89 Q N 1.164 120.610 119.800 -0.590 0.000 2.472 89 Q HA -0.030 4.310 4.340 -0.000 0.000 0.208 89 Q C 1.934 177.832 176.000 -0.169 0.000 0.958 89 Q CA 1.073 56.635 55.803 -0.402 0.000 0.932 89 Q CB -0.003 28.440 28.738 -0.492 0.000 1.007 89 Q HN 0.658 nan 8.270 nan 0.000 0.508 90 Q N 0.229 119.943 119.800 -0.142 0.000 2.119 90 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 90 Q C -0.101 175.867 176.000 -0.053 0.000 0.972 90 Q CA 1.145 56.894 55.803 -0.090 0.000 0.847 90 Q CB 0.425 29.116 28.738 -0.080 0.000 0.903 90 Q HN 0.375 nan 8.270 nan 0.000 0.433 91 S N -2.601 113.078 115.700 -0.036 0.000 2.633 91 S HA 0.123 4.593 4.470 -0.000 0.000 0.271 91 S C 0.001 174.576 174.600 -0.041 0.000 1.112 91 S CA -0.490 57.683 58.200 -0.046 0.000 0.828 91 S CB 0.640 63.802 63.200 -0.064 0.000 1.086 91 S HN 0.310 nan 8.310 nan 0.000 0.461 92 K N 0.453 120.773 120.400 -0.132 0.000 2.147 92 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 92 K C 1.128 177.613 176.600 -0.191 0.000 1.049 92 K CA 1.899 58.067 56.287 -0.199 0.000 0.936 92 K CB -0.406 31.805 32.500 -0.483 0.000 0.722 92 K HN 0.538 nan 8.250 nan 0.000 0.446 93 E N 1.289 121.348 120.200 -0.234 0.000 2.072 93 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 93 E C 2.182 178.887 176.600 0.174 0.000 0.985 93 E CA 1.255 57.653 56.400 -0.003 0.000 0.801 93 E CB -0.087 29.593 29.700 -0.034 0.000 0.750 93 E HN 0.426 nan 8.360 nan 0.000 0.452 94 Q N -0.001 119.855 119.800 0.094 0.000 2.119 94 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 94 Q C 2.082 178.173 176.000 0.152 0.000 0.972 94 Q CA 1.321 57.187 55.803 0.105 0.000 0.847 94 Q CB -0.102 28.663 28.738 0.046 0.000 0.903 94 Q HN 0.286 nan 8.270 nan 0.000 0.433 95 A N 0.511 123.442 122.820 0.184 0.000 1.908 95 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 95 A C 1.834 179.548 177.584 0.215 0.000 1.181 95 A CA 1.342 53.521 52.037 0.237 0.000 0.627 95 A CB -0.996 18.172 19.000 0.279 0.000 0.818 95 A HN 0.587 nan 8.150 nan 0.000 0.445 96 F N 1.041 121.107 119.950 0.193 0.000 2.102 96 F HA -0.093 4.433 4.527 -0.000 0.000 0.298 96 F C 2.525 178.405 175.800 0.133 0.000 1.105 96 F CA 1.280 59.404 58.000 0.205 0.000 1.239 96 F CB -0.529 38.684 39.000 0.355 0.000 0.991 96 F HN 0.252 nan 8.300 nan 0.000 0.474 97 A N 0.462 123.338 122.820 0.094 0.000 1.883 97 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 97 A C 2.422 179.950 177.584 -0.094 0.000 1.186 97 A CA 2.106 54.134 52.037 -0.015 0.000 0.624 97 A CB -1.629 17.432 19.000 0.102 0.000 0.822 97 A HN 0.540 nan 8.150 nan 0.000 0.444 98 A N -0.315 122.491 122.820 -0.024 0.000 1.898 98 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 98 A C 2.520 180.063 177.584 -0.069 0.000 1.181 98 A CA 2.026 54.055 52.037 -0.013 0.000 0.620 98 A CB -1.045 17.988 19.000 0.055 0.000 0.819 98 A HN 1.087 nan 8.150 nan 0.000 0.442 99 A N -0.066 122.688 122.820 -0.109 0.000 1.933 99 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 99 A C 2.487 179.948 177.584 -0.204 0.000 1.175 99 A CA 2.099 54.055 52.037 -0.135 0.000 0.628 99 A CB -0.991 17.942 19.000 -0.111 0.000 0.814 99 A HN 1.063 nan 8.150 nan 0.000 0.444 100 A N -0.176 122.420 122.820 -0.374 0.000 1.933 100 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 100 A C 1.920 179.409 177.584 -0.158 0.000 1.175 100 A CA 1.646 53.474 52.037 -0.349 0.000 0.628 100 A CB -0.515 18.166 19.000 -0.531 0.000 0.814 100 A HN 0.651 nan 8.150 nan 0.000 0.444 101 E N -0.185 119.947 120.200 -0.113 0.000 2.077 101 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 101 E C 0.503 177.087 176.600 -0.027 0.000 0.989 101 E CA 0.256 56.628 56.400 -0.047 0.000 0.800 101 E CB -0.296 29.393 29.700 -0.019 0.000 0.746 101 E HN 0.599 nan 8.360 nan 0.000 0.452 105 A N -0.360 122.469 122.820 0.014 0.000 2.167 105 A HA 0.466 4.786 4.320 -0.000 0.000 0.214 105 A C 1.849 179.446 177.584 0.021 0.000 1.151 105 A CA 1.614 53.663 52.037 0.019 0.000 0.735 105 A CB -0.427 18.587 19.000 0.024 0.000 0.802 105 A HN 2.226 nan 8.150 nan 0.000 0.467 106 G N -2.759 106.062 108.800 0.035 0.000 2.370 106 G HA2 0.265 4.225 3.960 -0.000 0.000 0.174 106 G HA3 0.265 4.225 3.960 -0.000 0.000 0.174 106 G C 0.327 175.275 174.900 0.081 0.000 1.002 106 G CA 0.015 45.147 45.100 0.054 0.000 0.730 106 G HN 1.268 nan 8.290 nan 0.000 0.497 107 A N 0.436 123.297 122.820 0.068 0.000 2.351 107 A HA 0.741 5.061 4.320 -0.000 0.000 0.257 107 A C 0.257 177.975 177.584 0.222 0.000 1.087 107 A CA 0.062 52.142 52.037 0.071 0.000 0.798 107 A CB 0.259 19.277 19.000 0.030 0.000 1.033 107 A HN 0.536 nan 8.150 nan 0.000 0.488 111 K N 2.193 122.546 120.400 -0.077 0.000 2.324 111 K HA 0.906 5.226 4.320 -0.000 0.000 0.253 111 K C -1.321 175.181 176.600 -0.164 0.000 0.932 111 K CA -0.806 55.434 56.287 -0.077 0.000 0.799 111 K CB 1.921 34.410 32.500 -0.019 0.000 1.154 111 K HN 1.211 nan 8.250 nan 0.000 0.425 112 L N -0.236 120.890 121.223 -0.162 0.000 2.388 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 112 L C -1.066 175.777 176.870 -0.045 0.000 0.998 112 L CA -0.626 54.052 54.840 -0.271 0.000 0.817 112 L CB 1.995 43.875 42.059 -0.299 0.000 1.338 112 L HN 0.575 nan 8.230 nan 0.000 0.414 113 E N 0.901 121.160 120.200 0.098 0.000 2.216 113 E HA 0.783 5.133 4.350 -0.000 0.000 0.279 113 E C -0.214 176.433 176.600 0.078 0.000 0.997 113 E CA -0.513 55.919 56.400 0.052 0.000 0.817 113 E CB 1.752 31.451 29.700 -0.002 0.000 1.096 113 E HN 1.110 nan 8.360 nan 0.000 0.393 114 G N 0.794 109.550 108.800 -0.074 0.000 2.337 114 G HA2 0.302 4.262 3.960 -0.000 0.000 0.310 114 G HA3 0.302 4.262 3.960 -0.000 0.000 0.310 114 G C -0.298 174.258 174.900 -0.573 0.000 1.534 114 G CA -0.553 44.287 45.100 -0.433 0.000 0.982 114 G HN 0.629 nan 8.290 nan 0.000 0.672 115 G N -1.192 106.725 108.800 -1.472 0.000 2.829 115 G HA2 0.541 4.501 3.960 -0.000 0.000 0.173 115 G HA3 0.541 4.501 3.960 -0.000 0.000 0.173 115 G C 1.512 176.038 174.900 -0.624 0.000 1.476 115 G CA 0.706 45.382 45.100 -0.707 0.000 1.072 115 G HN 1.354 nan 8.290 nan 0.000 0.577 116 V N 0.336 120.097 119.914 -0.255 0.000 2.453 116 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 116 V C 1.661 177.698 176.094 -0.095 0.000 1.068 116 V CA 1.888 64.090 62.300 -0.163 0.000 1.070 116 V CB -1.367 30.466 31.823 0.018 0.000 0.664 116 V HN 0.600 nan 8.190 nan 0.000 0.461 120 E N 0.572 120.769 120.200 -0.005 0.000 2.110 120 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 120 E C 1.681 178.344 176.600 0.106 0.000 0.988 120 E CA 1.892 58.322 56.400 0.049 0.000 0.804 120 E CB -0.064 29.655 29.700 0.032 0.000 0.745 120 E HN 0.537 nan 8.360 nan 0.000 0.458 121 T N -0.089 114.530 114.554 0.107 0.000 2.777 121 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 121 T C 1.826 176.659 174.700 0.222 0.000 1.040 121 T CA 1.635 63.835 62.100 0.167 0.000 1.141 121 T CB -0.419 68.548 68.868 0.165 0.000 0.868 121 T HN 0.239 nan 8.240 nan 0.000 0.444 122 T N 1.557 116.227 114.554 0.194 0.000 2.684 122 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 122 T C 1.905 176.707 174.700 0.170 0.000 1.036 122 T CA 1.532 63.748 62.100 0.194 0.000 1.148 122 T CB -0.261 68.774 68.868 0.278 0.000 0.863 122 T HN 0.535 nan 8.240 nan 0.000 0.436 123 E N -0.281 120.013 120.200 0.156 0.000 2.077 123 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 123 E C 1.965 178.662 176.600 0.161 0.000 0.989 123 E CA 0.837 57.316 56.400 0.131 0.000 0.800 123 E CB -0.226 29.537 29.700 0.105 0.000 0.746 123 E HN 0.476 nan 8.360 nan 0.000 0.452 124 F N 0.764 120.745 119.950 0.052 0.000 2.095 124 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 124 F C 1.886 177.732 175.800 0.077 0.000 1.104 124 F CA 1.124 59.149 58.000 0.042 0.000 1.232 124 F CB -0.184 38.847 39.000 0.052 0.000 0.987 124 F HN 0.076 nan 8.300 nan 0.000 0.475 125 L N 0.188 121.572 121.223 0.268 0.000 1.988 125 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 125 L C 1.591 178.526 176.870 0.108 0.000 1.071 125 L CA 1.410 56.388 54.840 0.230 0.000 0.744 125 L CB -1.539 40.661 42.059 0.235 0.000 0.893 125 L HN 0.312 nan 8.230 nan 0.000 0.433 129 G N 1.134 109.949 108.800 0.026 0.000 2.157 129 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 129 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 129 G C 0.018 174.943 174.900 0.043 0.000 0.982 129 G CA -0.061 45.058 45.100 0.031 0.000 0.650 129 G HN 0.196 nan 8.290 nan 0.000 0.527 130 I N 2.113 122.722 120.570 0.065 0.000 2.330 130 I HA 0.284 4.453 4.170 -0.000 0.000 0.286 130 I C -2.173 173.970 176.117 0.043 0.000 1.025 130 I CA -2.320 59.011 61.300 0.052 0.000 1.197 130 I CB 1.666 39.705 38.000 0.066 0.000 1.358 130 I HN -0.156 nan 8.210 nan 0.000 0.467 131 P HA 0.087 nan 4.420 nan 0.000 0.267 131 P C -0.672 176.640 177.300 0.020 0.000 1.205 131 P CA -0.003 63.112 63.100 0.025 0.000 0.765 131 P CB 0.782 32.496 31.700 0.024 0.000 0.828 132 V N 3.810 123.734 119.914 0.016 0.000 2.555 132 V HA 0.296 4.416 4.120 -0.000 0.000 0.302 132 V C -0.083 175.995 176.094 -0.027 0.000 1.038 132 V CA -0.519 61.780 62.300 -0.001 0.000 0.887 132 V CB 2.120 33.954 31.823 0.019 0.000 0.991 132 V HN 0.676 nan 8.190 nan 0.000 0.434 133 C N 5.716 124.987 119.300 -0.049 0.000 2.251 133 C HA 0.812 5.272 4.460 -0.000 0.000 0.323 133 C C 0.753 175.673 174.990 -0.118 0.000 1.241 133 C CA -0.609 58.368 59.018 -0.068 0.000 1.601 133 C CB -0.652 27.058 27.740 -0.051 0.000 2.251 133 C HN 1.042 nan 8.230 nan 0.000 0.488 134 A N 5.075 127.774 122.820 -0.202 0.000 2.362 134 A HA 0.396 4.716 4.320 -0.000 0.000 0.276 134 A C -0.327 177.141 177.584 -0.193 0.000 1.153 134 A CA -0.066 51.737 52.037 -0.390 0.000 0.813 134 A CB -0.030 18.381 19.000 -0.981 0.000 1.081 134 A HN 1.031 nan 8.150 nan 0.000 0.507 135 H N 3.242 122.182 119.070 -0.216 0.000 2.597 135 H HA 0.596 5.152 4.556 -0.000 0.000 0.303 135 H C -0.172 175.112 175.328 -0.074 0.000 1.057 135 H CA -0.780 55.206 56.048 -0.104 0.000 1.261 135 H CB 0.415 30.148 29.762 -0.048 0.000 1.397 135 H HN 0.737 nan 8.280 nan 0.000 0.461 136 I N 1.724 122.424 120.570 0.217 0.000 3.237 136 I HA 0.801 4.971 4.170 -0.000 0.000 0.308 136 I C 0.691 176.914 176.117 0.177 0.000 1.093 136 I CA -0.242 61.146 61.300 0.148 0.000 1.001 136 I CB 1.842 39.889 38.000 0.078 0.000 1.245 136 I HN 0.819 nan 8.210 nan 0.000 0.485 137 G N 1.693 110.561 108.800 0.113 0.000 2.554 137 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 137 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 137 G C -0.611 174.311 174.900 0.036 0.000 1.172 137 G CA 0.092 45.220 45.100 0.046 0.000 0.950 137 G HN 0.874 nan 8.290 nan 0.000 0.557 138 L N 2.706 123.914 121.223 -0.025 0.000 2.325 138 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 138 L C 0.896 177.831 176.870 0.108 0.000 1.089 138 L CA 0.289 55.080 54.840 -0.081 0.000 0.836 138 L CB 0.561 42.468 42.059 -0.254 0.000 1.184 138 L HN 0.915 nan 8.230 nan 0.000 0.444 139 T N 2.032 116.773 114.554 0.312 0.000 2.853 139 T HA 0.365 4.715 4.350 -0.000 0.000 0.317 139 T C -1.924 172.750 174.700 -0.043 0.000 1.059 139 T CA -1.961 60.113 62.100 -0.044 0.000 0.954 139 T CB 1.257 70.112 68.868 -0.022 0.000 0.994 139 T HN 0.382 nan 8.240 nan 0.000 0.479 140 P HA -0.131 nan 4.420 nan 0.000 0.218 140 P C 1.496 178.723 177.300 -0.122 0.000 1.146 140 P CA 1.028 64.059 63.100 -0.115 0.000 0.813 140 P CB 0.081 31.789 31.700 0.014 0.000 0.778 141 Q N -1.163 118.583 119.800 -0.090 0.000 2.364 141 Q HA -0.029 4.311 4.340 -0.000 0.000 0.209 141 Q C 1.205 177.086 176.000 -0.198 0.000 0.977 141 Q CA 1.037 56.791 55.803 -0.082 0.000 0.885 141 Q CB -0.324 28.500 28.738 0.143 0.000 0.941 141 Q HN 0.213 nan 8.270 nan 0.000 0.464 142 S N -0.248 115.269 115.700 -0.304 0.000 2.582 142 S HA 0.049 4.519 4.470 -0.000 0.000 0.234 142 S C 1.355 175.600 174.600 -0.591 0.000 0.961 142 S CA -0.212 57.682 58.200 -0.509 0.000 0.953 142 S CB 0.651 63.331 63.200 -0.867 0.000 0.800 142 S HN 0.190 nan 8.310 nan 0.000 0.471 143 V N 1.177 120.864 119.914 -0.378 0.000 2.453 143 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 143 V C 1.418 177.326 176.094 -0.310 0.000 1.068 143 V CA 2.007 64.132 62.300 -0.292 0.000 1.070 143 V CB -0.523 31.082 31.823 -0.363 0.000 0.664 143 V HN 0.630 nan 8.190 nan 0.000 0.461 144 F N 0.142 120.024 119.950 -0.113 0.000 2.325 144 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 144 F C 2.312 178.073 175.800 -0.066 0.000 1.090 144 F CA 1.062 59.016 58.000 -0.075 0.000 1.392 144 F CB -0.560 38.378 39.000 -0.103 0.000 1.053 144 F HN 0.232 nan 8.300 nan 0.000 0.521 145 A N -0.491 122.334 122.820 0.009 0.000 1.975 145 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 145 A C 2.028 179.653 177.584 0.069 0.000 1.170 145 A CA 0.691 52.716 52.037 -0.020 0.000 0.656 145 A CB -1.059 17.863 19.000 -0.128 0.000 0.821 145 A HN 0.388 nan 8.150 nan 0.000 0.449 146 F N -0.418 119.516 119.950 -0.026 0.000 2.163 146 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 146 F C 2.039 177.820 175.800 -0.031 0.000 1.094 146 F CA 0.738 58.711 58.000 -0.046 0.000 1.290 146 F CB 0.067 39.010 39.000 -0.095 0.000 1.017 146 F HN 0.424 nan 8.300 nan 0.000 0.483 147 G N 0.670 109.571 108.800 0.168 0.000 2.130 147 G HA2 0.117 4.077 3.960 -0.000 0.000 0.216 147 G HA3 0.117 4.077 3.960 -0.000 0.000 0.216 147 G C 0.288 175.238 174.900 0.083 0.000 0.999 147 G CA -0.201 44.959 45.100 0.099 0.000 0.686 147 G HN 1.040 nan 8.290 nan 0.000 0.515 148 G N -1.550 107.309 108.800 0.099 0.000 2.306 148 G HA2 0.343 4.303 3.960 -0.000 0.000 0.262 148 G HA3 0.343 4.303 3.960 -0.000 0.000 0.262 148 G C -0.862 174.156 174.900 0.196 0.000 1.263 148 G CA -0.161 45.031 45.100 0.153 0.000 1.088 148 G HN 1.082 nan 8.290 nan 0.000 0.489 149 Y N 1.430 121.732 120.300 0.004 0.000 2.328 149 Y HA 0.743 5.293 4.550 -0.000 0.000 0.337 149 Y C 0.734 176.591 175.900 -0.070 0.000 1.008 149 Y CA -0.296 57.801 58.100 -0.006 0.000 1.129 149 Y CB 1.915 40.421 38.460 0.075 0.000 1.185 149 Y HN 0.570 nan 8.280 nan 0.000 0.476 150 K N 1.222 121.556 120.400 -0.110 0.000 2.527 150 K HA 0.552 4.872 4.320 -0.000 0.000 0.260 150 K C -1.293 175.106 176.600 -0.335 0.000 0.937 150 K CA -0.936 55.237 56.287 -0.189 0.000 0.826 150 K CB 2.433 34.821 32.500 -0.187 0.000 1.359 150 K HN 0.271 nan 8.250 nan 0.000 0.434 151 V N 3.081 122.737 119.914 -0.431 0.000 2.872 151 V HA -0.001 4.119 4.120 -0.000 0.000 0.307 151 V C 0.024 175.924 176.094 -0.323 0.000 1.072 151 V CA 0.123 62.106 62.300 -0.528 0.000 1.148 151 V CB 0.685 32.157 31.823 -0.585 0.000 0.954 151 V HN 0.583 nan 8.190 nan 0.000 0.490 152 Q N 1.899 121.540 119.800 -0.264 0.000 2.351 152 Q HA 0.591 4.931 4.340 -0.000 0.000 0.273 152 Q C 0.924 176.859 176.000 -0.108 0.000 1.077 152 Q CA 0.038 55.732 55.803 -0.181 0.000 0.843 152 Q CB 1.800 30.436 28.738 -0.170 0.000 1.367 152 Q HN 1.053 nan 8.270 nan 0.000 0.449 153 G N 1.129 109.886 108.800 -0.071 0.000 2.194 153 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 153 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 153 G C 0.149 175.032 174.900 -0.029 0.000 0.987 153 G CA 0.417 45.495 45.100 -0.037 0.000 0.635 153 G HN 0.590 nan 8.290 nan 0.000 0.520 154 R N 0.248 120.724 120.500 -0.040 0.000 2.577 154 R HA 0.651 4.991 4.340 -0.000 0.000 0.269 154 R C 1.318 177.606 176.300 -0.019 0.000 1.084 154 R CA 0.296 56.381 56.100 -0.026 0.000 1.163 154 R CB 0.778 31.060 30.300 -0.030 0.000 1.100 154 R HN 1.631 nan 8.270 nan 0.000 0.547 155 G N 0.443 109.236 108.800 -0.011 0.000 2.531 155 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.274 155 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.274 155 G C 0.634 175.532 174.900 -0.002 0.000 1.159 155 G CA 0.056 45.152 45.100 -0.006 0.000 0.969 155 G HN 0.930 nan 8.290 nan 0.000 0.554 156 G N -0.161 108.639 108.800 -0.001 0.000 3.042 156 G HA2 0.370 4.330 3.960 -0.000 0.000 0.212 156 G HA3 0.370 4.330 3.960 -0.000 0.000 0.212 156 G C 1.269 176.173 174.900 0.007 0.000 1.166 156 G CA 1.213 46.315 45.100 0.004 0.000 0.767 156 G HN 0.702 nan 8.290 nan 0.000 0.546 157 K N 0.485 120.887 120.400 0.002 0.000 2.400 157 K HA 0.296 4.616 4.320 -0.000 0.000 0.194 157 K C 2.602 179.207 176.600 0.008 0.000 1.033 157 K CA 0.469 56.760 56.287 0.006 0.000 1.021 157 K CB 0.300 32.795 32.500 -0.008 0.000 0.808 157 K HN 0.186 nan 8.250 nan 0.000 0.505 158 A N 1.542 124.364 122.820 0.004 0.000 1.883 158 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 158 A C 2.228 179.821 177.584 0.015 0.000 1.186 158 A CA 1.612 53.652 52.037 0.006 0.000 0.624 158 A CB -0.419 18.583 19.000 0.004 0.000 0.822 158 A HN 0.198 nan 8.150 nan 0.000 0.444 159 Q N -0.180 119.631 119.800 0.017 0.000 2.170 159 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 159 Q C 1.993 178.011 176.000 0.030 0.000 0.976 159 Q CA 1.972 57.787 55.803 0.021 0.000 0.858 159 Q CB -0.620 28.130 28.738 0.019 0.000 0.907 159 Q HN 0.573 nan 8.270 nan 0.000 0.433 160 A N -0.123 122.720 122.820 0.038 0.000 1.930 160 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 160 A C 1.984 179.604 177.584 0.061 0.000 1.175 160 A CA 1.383 53.455 52.037 0.058 0.000 0.627 160 A CB -0.721 18.322 19.000 0.072 0.000 0.815 160 A HN 0.463 nan 8.150 nan 0.000 0.443 161 L N -0.251 121.000 121.223 0.048 0.000 2.056 161 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 161 L C 2.263 179.157 176.870 0.040 0.000 1.078 161 L CA 1.514 56.381 54.840 0.045 0.000 0.749 161 L CB -0.396 41.680 42.059 0.028 0.000 0.901 161 L HN 0.396 nan 8.230 nan 0.000 0.433 162 L N -0.346 120.895 121.223 0.031 0.000 2.012 162 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 162 L C 2.360 179.248 176.870 0.029 0.000 1.073 162 L CA 1.297 56.153 54.840 0.027 0.000 0.748 162 L CB -0.968 41.104 42.059 0.021 0.000 0.891 162 L HN 0.359 nan 8.230 nan 0.000 0.431 163 N N 0.108 118.826 118.700 0.030 0.000 2.069 163 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 163 N C 1.482 177.002 175.510 0.016 0.000 1.031 163 N CA 1.509 54.573 53.050 0.024 0.000 0.852 163 N CB -0.515 37.991 38.487 0.032 0.000 1.018 163 N HN 0.300 nan 8.380 nan 0.000 0.423 164 D N 0.718 121.136 120.400 0.031 0.000 2.104 164 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 164 D C 1.816 178.169 176.300 0.087 0.000 0.994 164 D CA 1.376 55.394 54.000 0.029 0.000 0.830 164 D CB -0.369 40.467 40.800 0.060 0.000 0.959 164 D HN 0.271 nan 8.370 nan 0.000 0.452 165 A N 0.896 123.767 122.820 0.084 0.000 1.898 165 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 165 A C 2.052 179.682 177.584 0.076 0.000 1.181 165 A CA 1.365 53.458 52.037 0.093 0.000 0.620 165 A CB -0.291 18.741 19.000 0.053 0.000 0.819 165 A HN 0.141 nan 8.150 nan 0.000 0.442 166 K N -0.266 120.158 120.400 0.040 0.000 2.103 166 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 166 K C 2.309 178.914 176.600 0.009 0.000 1.052 166 K CA 0.928 57.230 56.287 0.025 0.000 0.945 166 K CB -0.294 32.216 32.500 0.016 0.000 0.722 166 K HN 0.422 nan 8.250 nan 0.000 0.443 167 A N 1.677 124.481 122.820 -0.028 0.000 1.877 167 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 167 A C 1.898 179.418 177.584 -0.107 0.000 1.186 167 A CA 1.392 53.372 52.037 -0.095 0.000 0.620 167 A CB -0.696 18.197 19.000 -0.178 0.000 0.822 167 A HN 0.271 nan 8.150 nan 0.000 0.443 168 H N -0.919 118.140 119.070 -0.018 0.000 2.357 168 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 168 H C 1.971 177.297 175.328 -0.003 0.000 1.082 168 H CA 1.839 57.877 56.048 -0.016 0.000 1.342 168 H CB -0.346 29.400 29.762 -0.026 0.000 1.389 168 H HN 0.604 nan 8.280 nan 0.000 0.511 169 D N 0.610 121.081 120.400 0.119 0.000 2.123 169 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 169 D C 1.456 177.783 176.300 0.046 0.000 0.992 169 D CA 1.167 55.207 54.000 0.066 0.000 0.833 169 D CB -0.064 40.764 40.800 0.046 0.000 0.954 169 D HN 0.188 nan 8.370 nan 0.000 0.455 170 D N -0.501 119.918 120.400 0.032 0.000 2.219 170 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 170 D C 1.733 178.048 176.300 0.025 0.000 0.970 170 D CA 1.109 55.121 54.000 0.020 0.000 0.851 170 D CB -0.345 40.460 40.800 0.008 0.000 0.943 170 D HN 0.320 nan 8.370 nan 0.000 0.488 171 A N -0.369 122.471 122.820 0.033 0.000 2.206 171 A HA 0.382 4.702 4.320 -0.000 0.000 0.211 171 A C 1.708 179.327 177.584 0.058 0.000 1.158 171 A CA 1.184 53.248 52.037 0.045 0.000 0.761 171 A CB -0.085 18.947 19.000 0.053 0.000 0.801 171 A HN 0.262 nan 8.150 nan 0.000 0.473 172 G N -2.208 106.625 108.800 0.055 0.000 2.143 172 G HA2 0.192 4.152 3.960 -0.000 0.000 0.175 172 G HA3 0.192 4.152 3.960 -0.000 0.000 0.175 172 G C 0.324 175.255 174.900 0.051 0.000 1.004 172 G CA 0.045 45.173 45.100 0.047 0.000 0.671 172 G HN 1.491 nan 8.290 nan 0.000 0.512 173 A N 0.088 122.949 122.820 0.067 0.000 2.540 173 A HA 0.710 5.030 4.320 -0.000 0.000 0.239 173 A C 1.690 179.288 177.584 0.023 0.000 1.061 173 A CA 1.178 53.243 52.037 0.047 0.000 0.758 173 A CB 0.490 19.515 19.000 0.042 0.000 0.991 173 A HN 1.791 nan 8.150 nan 0.000 0.502 174 A N 2.477 125.304 122.820 0.011 0.000 1.930 174 A HA 0.410 4.730 4.320 -0.000 0.000 0.215 174 A C 0.747 178.331 177.584 -0.001 0.000 1.176 174 A CA 1.515 53.556 52.037 0.007 0.000 0.632 174 A CB -0.078 18.926 19.000 0.008 0.000 0.819 174 A HN 1.033 nan 8.150 nan 0.000 0.445 175 V N -0.879 119.027 119.914 -0.014 0.000 2.971 175 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 175 V C -1.229 174.838 176.094 -0.046 0.000 1.130 175 V CA -0.654 61.631 62.300 -0.024 0.000 0.964 175 V CB 2.103 33.909 31.823 -0.028 0.000 1.029 175 V HN -0.033 nan 8.190 nan 0.000 0.427 176 V N 4.365 124.252 119.914 -0.045 0.000 2.407 176 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 176 V C -0.238 175.815 176.094 -0.068 0.000 1.018 176 V CA -0.251 62.011 62.300 -0.062 0.000 0.842 176 V CB 1.558 33.365 31.823 -0.028 0.000 0.996 176 V HN 0.725 nan 8.190 nan 0.000 0.426 180 C N 2.639 121.849 119.300 -0.150 0.000 3.896 180 C HA -0.095 4.365 4.460 -0.000 0.000 0.300 180 C C 0.122 175.027 174.990 -0.143 0.000 1.322 180 C CA 0.552 59.493 59.018 -0.128 0.000 2.130 180 C CB -2.635 24.972 27.740 -0.222 0.000 1.363 180 C HN 0.409 nan 8.230 nan 0.000 0.642 181 V N 1.744 121.638 119.914 -0.033 0.000 2.680 181 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 181 V C 0.543 176.660 176.094 0.038 0.000 1.052 181 V CA -0.765 61.515 62.300 -0.033 0.000 0.908 181 V CB 1.936 33.749 31.823 -0.017 0.000 1.001 181 V HN 0.436 nan 8.190 nan 0.000 0.431 182 L N 3.231 124.464 121.223 0.017 0.000 2.640 182 L HA -0.025 4.314 4.340 -0.000 0.000 0.280 182 L C 1.858 178.763 176.870 0.058 0.000 1.229 182 L CA 0.619 55.495 54.840 0.061 0.000 0.919 182 L CB 0.454 42.529 42.059 0.028 0.000 1.168 182 L HN 0.952 nan 8.230 nan 0.000 0.496 183 A N 3.198 126.063 122.820 0.074 0.000 1.917 183 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 183 A C 2.349 179.947 177.584 0.023 0.000 1.182 183 A CA 2.122 54.184 52.037 0.042 0.000 0.633 183 A CB -0.727 18.292 19.000 0.032 0.000 0.819 183 A HN 0.906 nan 8.150 nan 0.000 0.448 184 E N -0.351 119.863 120.200 0.024 0.000 2.110 184 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 184 E C 2.023 178.630 176.600 0.012 0.000 0.988 184 E CA 1.258 57.667 56.400 0.015 0.000 0.804 184 E CB -0.738 28.971 29.700 0.015 0.000 0.745 184 E HN 0.648 nan 8.360 nan 0.000 0.458 185 L N -0.602 120.630 121.223 0.014 0.000 2.044 185 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 185 L C 2.963 179.839 176.870 0.009 0.000 1.075 185 L CA 1.362 56.208 54.840 0.010 0.000 0.747 185 L CB -0.390 41.673 42.059 0.007 0.000 0.903 185 L HN 0.434 nan 8.230 nan 0.000 0.435 186 A N 0.141 122.966 122.820 0.010 0.000 1.908 186 A HA -0.309 4.010 4.320 -0.000 0.000 0.218 186 A C 2.321 179.907 177.584 0.003 0.000 1.181 186 A CA 2.201 54.241 52.037 0.005 0.000 0.627 186 A CB -0.543 18.460 19.000 0.005 0.000 0.818 186 A HN 0.474 nan 8.150 nan 0.000 0.445 187 K N -0.182 120.220 120.400 0.004 0.000 2.009 187 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 187 K C 2.340 178.943 176.600 0.003 0.000 1.049 187 K CA 1.981 58.269 56.287 0.002 0.000 0.929 187 K CB -0.209 32.292 32.500 0.002 0.000 0.714 187 K HN 0.267 nan 8.250 nan 0.000 0.440 188 K N 0.139 120.542 120.400 0.006 0.000 2.063 188 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 188 K C 2.042 178.646 176.600 0.007 0.000 1.048 188 K CA 1.544 57.835 56.287 0.006 0.000 0.928 188 K CB -0.714 31.791 32.500 0.008 0.000 0.713 188 K HN 0.246 nan 8.250 nan 0.000 0.442 189 V N 1.009 120.928 119.914 0.008 0.000 2.332 189 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 189 V C 2.597 178.695 176.094 0.008 0.000 1.055 189 V CA 2.637 64.943 62.300 0.010 0.000 1.038 189 V CB -0.973 30.857 31.823 0.011 0.000 0.651 189 V HN 0.619 nan 8.190 nan 0.000 0.450 190 T N -0.541 114.015 114.554 0.004 0.000 2.788 190 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 190 T C 1.735 176.437 174.700 0.002 0.000 1.044 190 T CA 1.613 63.714 62.100 0.001 0.000 1.139 190 T CB -0.242 68.625 68.868 -0.002 0.000 0.867 190 T HN 0.589 nan 8.240 nan 0.000 0.454 191 E N 0.023 120.224 120.200 0.003 0.000 2.358 191 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 191 E C 1.993 178.596 176.600 0.005 0.000 1.010 191 E CA 0.790 57.192 56.400 0.003 0.000 0.856 191 E CB 0.125 29.827 29.700 0.003 0.000 0.795 191 E HN 0.399 nan 8.360 nan 0.000 0.504 192 T N 0.231 114.789 114.554 0.007 0.000 3.004 192 T HA 0.016 4.366 4.350 -0.000 0.000 0.243 192 T C 1.007 175.713 174.700 0.011 0.000 1.020 192 T CA 0.378 62.483 62.100 0.009 0.000 1.145 192 T CB 0.102 68.977 68.868 0.011 0.000 0.876 192 T HN 0.073 nan 8.240 nan 0.000 0.449 193 V N 1.798 121.719 119.914 0.012 0.000 3.051 193 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 193 V C 1.434 177.535 176.094 0.012 0.000 1.083 193 V CA 0.031 62.340 62.300 0.015 0.000 1.104 193 V CB 1.087 32.922 31.823 0.020 0.000 1.027 193 V HN 0.401 nan 8.190 nan 0.000 0.483 194 S N 0.909 116.617 115.700 0.013 0.000 2.470 194 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 194 S C 0.927 175.532 174.600 0.008 0.000 1.006 194 S CA 0.301 58.507 58.200 0.010 0.000 0.934 194 S CB -0.866 62.340 63.200 0.011 0.000 0.778 194 S HN 1.379 nan 8.310 nan 0.000 0.517 195 C N 1.035 120.341 119.300 0.010 0.000 2.382 195 C HA 0.763 5.222 4.460 -0.000 0.000 0.363 195 C C -2.730 172.261 174.990 0.002 0.000 1.213 195 C CA -2.691 56.331 59.018 0.006 0.000 2.363 195 C CB 0.310 28.055 27.740 0.009 0.000 2.397 195 C HN 0.169 nan 8.230 nan 0.000 0.573 196 P HA 0.281 nan 4.420 nan 0.000 0.269 196 P C -0.058 177.236 177.300 -0.010 0.000 1.217 196 P CA 0.606 63.703 63.100 -0.006 0.000 0.783 196 P CB 0.405 32.101 31.700 -0.006 0.000 0.898 197 T N -0.663 113.883 114.554 -0.013 0.000 2.863 197 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 197 T C -0.522 174.165 174.700 -0.022 0.000 1.009 197 T CA -0.713 61.376 62.100 -0.019 0.000 0.989 197 T CB 0.745 69.604 68.868 -0.016 0.000 1.004 197 T HN 0.057 nan 8.240 nan 0.000 0.455 198 I N 1.870 122.419 120.570 -0.034 0.000 2.465 198 I HA 0.657 4.827 4.170 -0.000 0.000 0.291 198 I C 0.664 176.756 176.117 -0.042 0.000 1.014 198 I CA -0.496 60.785 61.300 -0.031 0.000 1.093 198 I CB 1.445 39.423 38.000 -0.036 0.000 1.267 198 I HN 1.054 nan 8.210 nan 0.000 0.431 199 G N 5.599 114.387 108.800 -0.019 0.000 2.498 199 G HA2 0.803 4.763 3.960 -0.000 0.000 0.312 199 G HA3 0.803 4.763 3.960 -0.000 0.000 0.312 199 G C -1.393 173.510 174.900 0.005 0.000 1.230 199 G CA -0.542 44.543 45.100 -0.026 0.000 0.968 199 G HN 0.543 nan 8.290 nan 0.000 0.481 200 I N 0.534 121.088 120.570 -0.027 0.000 2.560 200 I HA 0.478 4.647 4.170 -0.000 0.000 0.283 200 I C 0.645 176.649 176.117 -0.188 0.000 1.115 200 I CA 0.336 61.633 61.300 -0.006 0.000 1.066 200 I CB 0.982 39.005 38.000 0.038 0.000 1.221 200 I HN 1.252 nan 8.210 nan 0.000 0.450 201 G N 4.779 113.505 108.800 -0.125 0.000 2.147 201 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 201 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 201 G C 0.446 175.381 174.900 0.058 0.000 1.005 201 G CA 0.373 45.383 45.100 -0.151 0.000 0.713 201 G HN 1.245 nan 8.290 nan 0.000 0.515 202 A N -0.593 122.233 122.820 0.009 0.000 2.571 202 A HA 0.771 5.090 4.320 -0.000 0.000 0.274 202 A C 1.690 179.280 177.584 0.010 0.000 1.196 202 A CA 1.277 53.330 52.037 0.026 0.000 0.957 202 A CB 0.071 19.066 19.000 -0.010 0.000 1.150 202 A HN 2.536 nan 8.150 nan 0.000 0.539 203 G N -1.722 107.069 108.800 -0.016 0.000 2.756 203 G HA2 0.261 4.221 3.960 -0.000 0.000 0.678 203 G HA3 0.261 4.221 3.960 -0.000 0.000 0.678 203 G C 0.665 175.528 174.900 -0.061 0.000 1.349 203 G CA -0.379 44.698 45.100 -0.039 0.000 0.847 203 G HN 1.457 nan 8.290 nan 0.000 0.548 204 A N -0.918 121.863 122.820 -0.065 0.000 2.275 204 A HA 0.353 4.673 4.320 -0.000 0.000 0.212 204 A C 1.556 179.119 177.584 -0.035 0.000 1.201 204 A CA 1.566 53.565 52.037 -0.063 0.000 0.843 204 A CB 0.024 18.986 19.000 -0.062 0.000 0.873 204 A HN 0.588 nan 8.150 nan 0.000 0.492 205 D N -0.300 120.085 120.400 -0.024 0.000 2.340 205 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 205 D C 0.427 176.719 176.300 -0.014 0.000 1.039 205 D CA 0.168 54.159 54.000 -0.015 0.000 0.866 205 D CB -0.215 40.580 40.800 -0.009 0.000 0.913 205 D HN 0.344 nan 8.370 nan 0.000 0.523 206 C N 0.709 119.999 119.300 -0.017 0.000 2.640 206 C HA 0.038 4.497 4.460 -0.000 0.000 0.330 206 C C 1.890 176.872 174.990 -0.014 0.000 1.416 206 C CA -0.500 58.509 59.018 -0.014 0.000 2.396 206 C CB 0.728 28.458 27.740 -0.016 0.000 2.330 206 C HN 0.295 nan 8.230 nan 0.000 0.704 207 D N -0.193 120.200 120.400 -0.012 0.000 2.355 207 D HA 0.232 4.872 4.640 -0.000 0.000 0.218 207 D C 0.666 176.958 176.300 -0.014 0.000 1.004 207 D CA 0.781 54.774 54.000 -0.012 0.000 0.880 207 D CB 0.169 40.962 40.800 -0.010 0.000 0.911 207 D HN 0.797 nan 8.370 nan 0.000 0.528 208 G N -0.570 108.223 108.800 -0.011 0.000 2.506 208 G HA2 0.391 4.351 3.960 -0.000 0.000 0.292 208 G HA3 0.391 4.351 3.960 -0.000 0.000 0.292 208 G C -1.551 173.356 174.900 0.012 0.000 1.425 208 G CA -0.620 44.476 45.100 -0.007 0.000 0.788 208 G HN -0.216 nan 8.290 nan 0.000 0.490 209 Q N -1.202 118.623 119.800 0.042 0.000 2.458 209 Q HA 0.792 5.132 4.340 -0.000 0.000 0.282 209 Q C -1.160 174.956 176.000 0.193 0.000 1.106 209 Q CA -0.996 54.879 55.803 0.120 0.000 0.814 209 Q CB 2.666 31.518 28.738 0.190 0.000 1.425 209 Q HN 1.002 nan 8.270 nan 0.000 0.437 210 V N 1.339 121.390 119.914 0.229 0.000 2.932 210 V HA 0.665 4.785 4.120 -0.000 0.000 0.307 210 V C -1.778 174.442 176.094 0.210 0.000 1.147 210 V CA -0.498 61.918 62.300 0.193 0.000 0.951 210 V CB 2.181 34.050 31.823 0.077 0.000 1.031 210 V HN 0.662 nan 8.190 nan 0.000 0.426 211 L N 5.019 126.287 121.223 0.076 0.000 2.376 211 L HA 0.662 5.002 4.340 -0.000 0.000 0.258 211 L C -0.266 176.601 176.870 -0.005 0.000 1.013 211 L CA -0.917 53.956 54.840 0.055 0.000 0.822 211 L CB 2.307 44.332 42.059 -0.057 0.000 1.388 211 L HN 0.476 nan 8.230 nan 0.000 0.413 218 G N 1.376 110.157 108.800 -0.032 0.000 2.273 218 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 218 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 218 G C 0.635 175.493 174.900 -0.069 0.000 1.047 218 G CA 0.468 45.559 45.100 -0.016 0.000 0.869 218 G HN 0.232 nan 8.290 nan 0.000 0.502 219 I N -0.989 119.468 120.570 -0.189 0.000 2.676 219 I HA 0.183 4.353 4.170 -0.000 0.000 0.259 219 I C 1.409 177.296 176.117 -0.383 0.000 1.194 219 I CA 0.254 61.351 61.300 -0.339 0.000 1.473 219 I CB -0.958 36.745 38.000 -0.496 0.000 1.096 219 I HN 0.267 nan 8.210 nan 0.000 0.443 220 F N 2.898 122.857 119.950 0.015 0.000 2.399 220 F HA 0.413 4.940 4.527 -0.000 0.000 0.328 220 F C -1.460 174.336 175.800 -0.007 0.000 1.084 220 F CA -2.166 55.835 58.000 0.002 0.000 1.053 220 F CB -0.119 38.874 39.000 -0.011 0.000 1.209 220 F HN -0.107 nan 8.300 nan 0.000 0.502 221 P HA 0.426 nan 4.420 nan 0.000 0.277 221 P C 0.167 177.512 177.300 0.076 0.000 1.240 221 P CA 0.059 63.217 63.100 0.096 0.000 0.798 221 P CB 1.123 32.868 31.700 0.074 0.000 0.979 222 G N -0.297 108.529 108.800 0.042 0.000 2.527 222 G HA2 0.181 4.141 3.960 -0.000 0.000 0.227 222 G HA3 0.181 4.141 3.960 -0.000 0.000 0.227 222 G C -0.420 174.491 174.900 0.018 0.000 1.291 222 G CA -0.040 45.073 45.100 0.021 0.000 0.904 222 G HN 0.804 nan 8.290 nan 0.000 0.577 223 K N -0.794 119.605 120.400 -0.003 0.000 2.123 223 K HA 1.013 5.333 4.320 -0.000 0.000 0.259 223 K C 0.769 177.350 176.600 -0.033 0.000 0.960 223 K CA 1.174 57.453 56.287 -0.013 0.000 0.872 223 K CB 0.657 33.144 32.500 -0.022 0.000 1.079 223 K HN 2.354 nan 8.250 nan 0.000 0.440 224 T N 0.197 114.730 114.554 -0.035 0.000 2.816 224 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 224 T C 0.875 175.478 174.700 -0.161 0.000 0.993 224 T CA 0.036 62.088 62.100 -0.079 0.000 0.994 224 T CB 0.205 69.044 68.868 -0.048 0.000 1.025 224 T HN 1.530 nan 8.240 nan 0.000 0.529 225 A N 0.487 123.125 122.820 -0.303 0.000 2.521 225 A HA 0.499 4.819 4.320 -0.000 0.000 0.237 225 A C 2.051 179.400 177.584 -0.392 0.000 1.087 225 A CA 0.817 52.580 52.037 -0.456 0.000 0.777 225 A CB -0.752 17.665 19.000 -0.972 0.000 1.035 225 A HN 1.486 nan 8.150 nan 0.000 0.510 226 K N 0.411 120.657 120.400 -0.257 0.000 2.209 226 K HA -0.072 4.247 4.320 -0.000 0.000 0.204 226 K C 1.100 177.682 176.600 -0.030 0.000 1.048 226 K CA 2.139 58.359 56.287 -0.111 0.000 0.940 226 K CB -1.076 31.384 32.500 -0.067 0.000 0.729 226 K HN 1.200 nan 8.250 nan 0.000 0.451 227 F N -1.148 118.834 119.950 0.054 0.000 2.765 227 F HA 0.435 4.961 4.527 -0.000 0.000 0.302 227 F C 0.310 176.255 175.800 0.242 0.000 1.111 227 F CA -1.003 57.054 58.000 0.096 0.000 1.359 227 F CB -0.454 38.569 39.000 0.039 0.000 1.097 227 F HN -0.165 nan 8.300 nan 0.000 0.577 228 V N 1.634 121.566 119.914 0.029 0.000 2.612 228 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 228 V C -0.314 175.846 176.094 0.110 0.000 1.046 228 V CA -1.092 61.276 62.300 0.112 0.000 0.946 228 V CB 1.838 33.621 31.823 -0.068 0.000 1.003 228 V HN 0.252 nan 8.190 nan 0.000 0.459 229 K N 2.896 123.293 120.400 -0.005 0.000 2.316 229 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 229 K C -0.509 175.963 176.600 -0.213 0.000 0.934 229 K CA -0.738 55.436 56.287 -0.188 0.000 0.802 229 K CB 1.369 33.520 32.500 -0.582 0.000 1.171 229 K HN 0.658 nan 8.250 nan 0.000 0.426 230 N N 4.344 122.928 118.700 -0.193 0.000 2.402 230 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 230 N C -1.166 174.221 175.510 -0.204 0.000 1.118 230 N CA -0.013 52.970 53.050 -0.112 0.000 0.945 230 N CB -0.134 38.321 38.487 -0.053 0.000 1.147 230 N HN 0.375 nan 8.380 nan 0.000 0.495 234 G N 2.203 110.977 108.800 -0.043 0.000 2.176 234 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 234 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 234 G C -0.662 173.947 174.900 -0.485 0.000 0.979 234 G CA 0.590 45.547 45.100 -0.238 0.000 0.641 234 G HN 0.747 nan 8.290 nan 0.000 0.530 235 H N -0.608 118.471 119.070 0.015 0.000 2.865 235 H HA 0.599 5.155 4.556 -0.000 0.000 0.372 235 H C -0.330 175.006 175.328 0.014 0.000 1.173 235 H CA -0.310 55.751 56.048 0.021 0.000 1.147 235 H CB 1.729 31.514 29.762 0.038 0.000 1.805 235 H HN 0.149 nan 8.280 nan 0.000 0.553 236 D N -0.094 120.384 120.400 0.130 0.000 2.720 236 D HA 0.144 4.784 4.640 -0.000 0.000 0.285 236 D C -0.720 175.616 176.300 0.060 0.000 1.359 236 D CA -0.442 53.601 54.000 0.071 0.000 0.818 236 D CB 0.085 40.907 40.800 0.037 0.000 1.108 236 D HN 0.414 nan 8.370 nan 0.000 0.474 237 S N -1.711 114.034 115.700 0.075 0.000 2.535 237 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 237 S C 0.575 175.196 174.600 0.035 0.000 1.149 237 S CA -0.621 57.605 58.200 0.043 0.000 0.888 237 S CB 1.505 64.723 63.200 0.029 0.000 1.110 237 S HN -0.182 nan 8.310 nan 0.000 0.463 238 V N 2.253 122.182 119.914 0.024 0.000 2.515 238 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 238 V C 2.632 178.721 176.094 -0.008 0.000 1.058 238 V CA 2.083 64.397 62.300 0.023 0.000 1.064 238 V CB -1.159 30.714 31.823 0.084 0.000 0.675 238 V HN 0.884 nan 8.190 nan 0.000 0.461 239 Q N 0.666 120.460 119.800 -0.009 0.000 2.030 239 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 239 Q C 2.392 178.369 176.000 -0.037 0.000 0.986 239 Q CA 2.334 58.124 55.803 -0.021 0.000 0.843 239 Q CB -0.773 27.956 28.738 -0.015 0.000 0.904 239 Q HN 0.642 nan 8.270 nan 0.000 0.420 240 A N 0.313 123.119 122.820 -0.024 0.000 1.898 240 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 240 A C 2.257 179.700 177.584 -0.235 0.000 1.181 240 A CA 1.599 53.614 52.037 -0.036 0.000 0.620 240 A CB -1.007 18.048 19.000 0.092 0.000 0.819 240 A HN 0.384 nan 8.150 nan 0.000 0.442 241 A N -0.495 122.175 122.820 -0.249 0.000 1.908 241 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 241 A C 2.212 179.652 177.584 -0.240 0.000 1.181 241 A CA 1.929 53.755 52.037 -0.351 0.000 0.627 241 A CB -0.889 18.036 19.000 -0.124 0.000 0.818 241 A HN 0.406 nan 8.150 nan 0.000 0.445 242 V N -0.357 119.457 119.914 -0.166 0.000 2.453 242 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 242 V C 2.568 178.594 176.094 -0.115 0.000 1.048 242 V CA 2.014 64.226 62.300 -0.148 0.000 1.049 242 V CB -0.777 30.986 31.823 -0.101 0.000 0.672 242 V HN 0.505 nan 8.190 nan 0.000 0.457 243 R N 0.074 120.512 120.500 -0.102 0.000 2.120 243 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 243 R C 2.382 178.634 176.300 -0.080 0.000 1.123 243 R CA 1.366 57.423 56.100 -0.072 0.000 0.975 243 R CB -0.453 29.822 30.300 -0.041 0.000 0.866 243 R HN 0.541 nan 8.270 nan 0.000 0.446 244 A N 0.170 122.924 122.820 -0.109 0.000 1.930 244 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 244 A C 1.904 179.431 177.584 -0.095 0.000 1.175 244 A CA 0.977 53.011 52.037 -0.005 0.000 0.627 244 A CB -0.597 18.434 19.000 0.052 0.000 0.815 244 A HN 0.444 nan 8.150 nan 0.000 0.443 245 Y N 0.895 120.824 120.300 -0.618 0.000 2.114 245 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 245 Y C 2.291 177.911 175.900 -0.467 0.000 1.143 245 Y CA 2.019 59.434 58.100 -1.142 0.000 1.135 245 Y CB -0.575 37.159 38.460 -1.209 0.000 0.980 245 Y HN 0.053 nan 8.280 nan 0.000 0.499 246 V N 0.879 120.589 119.914 -0.340 0.000 2.287 246 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 246 V C 2.747 178.709 176.094 -0.220 0.000 1.053 246 V CA 2.045 64.175 62.300 -0.283 0.000 1.027 246 V CB -1.791 29.964 31.823 -0.113 0.000 0.646 246 V HN 0.594 nan 8.190 nan 0.000 0.447 247 A N -0.293 122.450 122.820 -0.129 0.000 1.865 247 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 247 A C 2.184 179.746 177.584 -0.037 0.000 1.191 247 A CA 2.046 54.050 52.037 -0.056 0.000 0.623 247 A CB -0.564 18.436 19.000 0.000 0.000 0.826 247 A HN 0.640 nan 8.150 nan 0.000 0.444 248 E N -0.466 119.728 120.200 -0.011 0.000 2.153 248 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 248 E C 1.985 178.604 176.600 0.032 0.000 0.988 248 E CA 1.147 57.598 56.400 0.086 0.000 0.811 248 E CB -0.272 29.597 29.700 0.281 0.000 0.746 248 E HN 0.410 nan 8.360 nan 0.000 0.466 249 V N 1.542 121.371 119.914 -0.141 0.000 2.307 249 V HA -0.248 3.871 4.120 -0.000 0.000 0.245 249 V C 2.063 178.105 176.094 -0.087 0.000 1.045 249 V CA 1.780 63.990 62.300 -0.149 0.000 1.024 249 V CB -0.276 31.303 31.823 -0.406 0.000 0.651 249 V HN 0.169 nan 8.190 nan 0.000 0.449 250 K N 0.177 120.519 120.400 -0.097 0.000 2.217 250 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 250 K C 1.993 178.579 176.600 -0.024 0.000 1.051 250 K CA 1.238 57.492 56.287 -0.056 0.000 0.952 250 K CB -0.258 32.209 32.500 -0.055 0.000 0.736 250 K HN 0.467 nan 8.250 nan 0.000 0.453 251 A N 0.933 123.748 122.820 -0.008 0.000 2.208 251 A HA -0.002 4.318 4.320 -0.000 0.000 0.209 251 A C 0.249 177.844 177.584 0.019 0.000 1.161 251 A CA 0.388 52.432 52.037 0.011 0.000 0.782 251 A CB -0.126 18.890 19.000 0.027 0.000 0.816 251 A HN 0.280 nan 8.150 nan 0.000 0.477 252 K N -1.469 118.941 120.400 0.017 0.000 3.230 252 K HA -0.154 4.166 4.320 -0.000 0.000 0.285 252 K C 0.774 177.399 176.600 0.041 0.000 1.196 252 K CA 1.002 57.300 56.287 0.017 0.000 0.838 252 K CB -2.437 30.065 32.500 0.004 0.000 1.262 252 K HN 0.737 nan 8.250 nan 0.000 0.492 253 T N -2.200 112.405 114.554 0.086 0.000 3.065 253 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 253 T C 0.208 175.032 174.700 0.207 0.000 1.099 253 T CA 0.032 62.206 62.100 0.123 0.000 1.063 253 T CB 0.017 68.962 68.868 0.128 0.000 0.948 253 T HN 0.260 nan 8.240 nan 0.000 0.506 254 F N 3.454 123.452 119.950 0.080 0.000 2.547 254 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 254 F C -2.851 172.982 175.800 0.054 0.000 1.121 254 F CA -2.629 55.435 58.000 0.107 0.000 0.911 254 F CB 2.062 41.178 39.000 0.193 0.000 1.179 254 F HN -0.210 nan 8.300 nan 0.000 0.443 255 P HA 0.332 nan 4.420 nan 0.000 0.274 255 P C -1.226 175.941 177.300 -0.223 0.000 1.231 255 P CA -0.170 62.229 63.100 -1.168 0.000 0.790 255 P CB 1.476 32.697 31.700 -0.798 0.000 0.951 256 A N 2.083 125.023 122.820 0.201 0.000 2.247 256 A HA 0.585 4.905 4.320 -0.000 0.000 0.313 256 A C 1.702 179.270 177.584 -0.026 0.000 1.109 256 A CA 0.035 52.138 52.037 0.110 0.000 0.890 256 A CB -0.101 18.990 19.000 0.151 0.000 1.239 256 A HN 0.496 nan 8.150 nan 0.000 0.506 257 A N -0.230 122.550 122.820 -0.066 0.000 1.927 257 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 257 A C 1.731 179.217 177.584 -0.164 0.000 1.185 257 A CA 2.249 54.231 52.037 -0.093 0.000 0.639 257 A CB -1.021 17.939 19.000 -0.068 0.000 0.820 257 A HN 0.945 nan 8.150 nan 0.000 0.451 258 E N -0.879 119.156 120.200 -0.276 0.000 2.338 258 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 258 E C 0.882 177.211 176.600 -0.452 0.000 1.007 258 E CA 1.412 57.589 56.400 -0.372 0.000 0.849 258 E CB -0.510 28.927 29.700 -0.438 0.000 0.774 258 E HN 0.886 nan 8.360 nan 0.000 0.506 259 H N 0.094 119.095 119.070 -0.113 0.000 2.520 259 H HA 0.384 4.940 4.556 -0.000 0.000 0.284 259 H C -0.119 175.068 175.328 -0.236 0.000 1.037 259 H CA -0.326 55.641 56.048 -0.135 0.000 1.168 259 H CB 0.326 30.023 29.762 -0.109 0.000 1.497 259 H HN 0.064 nan 8.280 nan 0.000 0.547 260 I N 0.467 120.923 120.570 -0.189 0.000 2.603 260 I HA 0.242 4.412 4.170 -0.000 0.000 0.300 260 I C -0.497 175.472 176.117 -0.246 0.000 1.017 260 I CA -0.890 60.291 61.300 -0.198 0.000 1.098 260 I CB 1.724 39.673 38.000 -0.085 0.000 1.279 260 I HN -0.018 nan 8.210 nan 0.000 0.437 261 F N 0.000 119.973 119.950 0.039 0.000 2.286 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 261 F CA 0.000 58.018 58.000 0.030 0.000 1.383 261 F CB 0.000 39.017 39.000 0.028 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574