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 2d27_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQRSAETRIV EALLERRRLK DTDLLRARQL QAESGXGLLA LLGRLGLVSE DATA SEQUENCE RDHAETCAEV LGLPLVDARQ LGDTPPEXLP EVQGLSLRFL KQFHLCPVGE DATA SEQUENCE RDGRLDLWIA DPYDDYAIDA VRLATGLPLL LHVGLRSEID DLIERWY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.402 56.400 0.004 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 Q N 0.895 120.699 119.800 0.006 0.000 2.170 3 Q HA 0.238 4.586 4.340 0.014 0.000 0.165 3 Q C -0.434 175.570 176.000 0.008 0.000 0.599 3 Q CA 0.233 56.040 55.803 0.006 0.000 0.844 3 Q CB 1.121 29.862 28.738 0.006 0.000 1.139 3 Q HN 0.387 nan 8.270 nan 0.000 0.388 4 R N 0.702 121.206 120.500 0.007 0.000 2.711 4 R HA 0.400 4.748 4.340 0.014 0.000 0.284 4 R C -0.299 176.005 176.300 0.008 0.000 0.968 4 R CA -0.253 55.852 56.100 0.009 0.000 0.924 4 R CB 1.902 32.208 30.300 0.009 0.000 1.162 4 R HN 0.228 nan 8.270 nan 0.000 0.465 5 S N 1.055 116.760 115.700 0.009 0.000 2.569 5 S HA 0.021 4.499 4.470 0.014 0.000 0.274 5 S C 1.351 175.955 174.600 0.006 0.000 1.353 5 S CA -0.042 58.163 58.200 0.007 0.000 1.023 5 S CB 1.109 64.314 63.200 0.008 0.000 0.876 5 S HN 0.753 nan 8.310 nan 0.000 0.540 6 A N 1.189 124.012 122.820 0.005 0.000 1.908 6 A HA -0.155 4.173 4.320 0.014 0.000 0.218 6 A C 2.191 179.778 177.584 0.005 0.000 1.181 6 A CA 1.916 53.956 52.037 0.004 0.000 0.627 6 A CB -1.245 17.757 19.000 0.003 0.000 0.818 6 A HN 1.032 nan 8.150 nan 0.000 0.445 7 E N -0.989 119.214 120.200 0.005 0.000 2.072 7 E HA -0.138 4.220 4.350 0.014 0.000 0.191 7 E C 1.973 178.578 176.600 0.008 0.000 0.985 7 E CA 1.542 57.946 56.400 0.006 0.000 0.801 7 E CB -0.153 29.550 29.700 0.006 0.000 0.750 7 E HN 0.553 nan 8.360 nan 0.000 0.452 8 T N 0.445 115.004 114.554 0.009 0.000 2.746 8 T HA -0.140 4.218 4.350 0.014 0.000 0.267 8 T C 1.808 176.514 174.700 0.010 0.000 1.039 8 T CA 1.486 63.593 62.100 0.011 0.000 1.142 8 T CB -0.178 68.698 68.868 0.013 0.000 0.866 8 T HN 0.177 nan 8.240 nan 0.000 0.444 9 R N 0.182 120.687 120.500 0.008 0.000 2.115 9 R HA 0.123 4.471 4.340 0.014 0.000 0.230 9 R C 2.372 178.676 176.300 0.006 0.000 1.111 9 R CA 0.932 57.036 56.100 0.007 0.000 0.976 9 R CB -0.385 29.918 30.300 0.006 0.000 0.870 9 R HN 0.397 nan 8.270 nan 0.000 0.445 10 I N -0.150 120.424 120.570 0.006 0.000 2.202 10 I HA -0.246 3.932 4.170 0.014 0.000 0.242 10 I C 2.125 178.246 176.117 0.006 0.000 1.091 10 I CA 1.044 62.347 61.300 0.005 0.000 1.368 10 I CB -0.225 37.778 38.000 0.005 0.000 1.058 10 I HN -0.046 nan 8.210 nan 0.000 0.410 11 V N 0.746 120.664 119.914 0.008 0.000 2.332 11 V HA -0.261 3.867 4.120 0.014 0.000 0.248 11 V C 2.509 178.608 176.094 0.009 0.000 1.055 11 V CA 1.793 64.098 62.300 0.009 0.000 1.038 11 V CB -0.636 31.193 31.823 0.011 0.000 0.651 11 V HN 0.416 nan 8.190 nan 0.000 0.450 12 E N 0.223 120.429 120.200 0.009 0.000 2.110 12 E HA -0.161 4.197 4.350 0.014 0.000 0.193 12 E C 2.343 178.948 176.600 0.007 0.000 0.988 12 E CA 1.439 57.843 56.400 0.008 0.000 0.804 12 E CB -0.463 29.242 29.700 0.008 0.000 0.745 12 E HN 0.595 nan 8.360 nan 0.000 0.458 13 A N 1.210 124.034 122.820 0.006 0.000 1.930 13 A HA -0.101 4.227 4.320 0.014 0.000 0.217 13 A C 2.368 179.955 177.584 0.005 0.000 1.175 13 A CA 0.865 52.905 52.037 0.005 0.000 0.627 13 A CB -0.628 18.375 19.000 0.004 0.000 0.815 13 A HN 0.157 nan 8.150 nan 0.000 0.443 14 L N -0.723 120.503 121.223 0.006 0.000 2.056 14 L HA -0.152 4.196 4.340 0.014 0.000 0.207 14 L C 2.561 179.435 176.870 0.006 0.000 1.078 14 L CA 0.939 55.782 54.840 0.006 0.000 0.749 14 L CB -0.418 41.645 42.059 0.006 0.000 0.901 14 L HN 0.384 nan 8.230 nan 0.000 0.433 15 L N -0.528 120.699 121.223 0.007 0.000 2.083 15 L HA -0.223 4.125 4.340 0.014 0.000 0.209 15 L C 2.488 179.362 176.870 0.006 0.000 1.083 15 L CA 1.347 56.191 54.840 0.007 0.000 0.752 15 L CB -0.333 41.731 42.059 0.008 0.000 0.899 15 L HN 0.309 nan 8.230 nan 0.000 0.433 16 E N -0.176 120.028 120.200 0.005 0.000 2.106 16 E HA -0.188 4.170 4.350 0.014 0.000 0.192 16 E C 1.963 178.566 176.600 0.004 0.000 0.984 16 E CA 0.799 57.201 56.400 0.004 0.000 0.806 16 E CB 0.049 29.752 29.700 0.004 0.000 0.750 16 E HN 0.365 nan 8.360 nan 0.000 0.458 17 R N 0.393 120.895 120.500 0.004 0.000 2.319 17 R HA 0.130 4.479 4.340 0.014 0.000 0.204 17 R C -0.030 176.272 176.300 0.004 0.000 0.954 17 R CA 0.088 56.191 56.100 0.004 0.000 1.066 17 R CB -0.003 30.299 30.300 0.003 0.000 0.991 17 R HN 0.062 nan 8.270 nan 0.000 0.486 18 R N -1.099 119.404 120.500 0.004 0.000 3.758 18 R HA -0.242 4.106 4.340 0.014 0.000 0.299 18 R C 0.438 176.740 176.300 0.005 0.000 1.182 18 R CA 0.722 56.825 56.100 0.004 0.000 0.809 18 R CB -1.507 28.795 30.300 0.004 0.000 1.249 18 R HN 0.152 nan 8.270 nan 0.000 0.497 19 R N 0.269 120.772 120.500 0.005 0.000 2.297 19 R HA 0.291 4.639 4.340 0.014 0.000 0.197 19 R C 0.445 176.748 176.300 0.006 0.000 0.943 19 R CA 0.728 56.831 56.100 0.005 0.000 1.038 19 R CB 0.481 30.784 30.300 0.004 0.000 0.957 19 R HN 0.204 nan 8.270 nan 0.000 0.484 20 L N -0.119 121.108 121.223 0.007 0.000 2.393 20 L HA 0.470 4.818 4.340 0.014 0.000 0.260 20 L C -0.725 176.150 176.870 0.008 0.000 1.002 20 L CA -1.088 53.757 54.840 0.008 0.000 0.818 20 L CB 2.575 44.639 42.059 0.009 0.000 1.369 20 L HN -0.094 nan 8.230 nan 0.000 0.412 21 K N 0.188 120.594 120.400 0.010 0.000 2.281 21 K HA 0.339 4.667 4.320 0.014 0.000 0.242 21 K C -0.394 176.214 176.600 0.013 0.000 0.971 21 K CA -1.009 55.284 56.287 0.010 0.000 0.834 21 K CB 1.842 34.348 32.500 0.009 0.000 1.181 21 K HN 0.394 nan 8.250 nan 0.000 0.435 22 D N 0.931 121.338 120.400 0.012 0.000 2.158 22 D HA -0.156 4.492 4.640 0.014 0.000 0.197 22 D C 1.517 177.829 176.300 0.019 0.000 0.995 22 D CA 1.733 55.742 54.000 0.015 0.000 0.846 22 D CB -0.043 40.764 40.800 0.011 0.000 0.941 22 D HN 0.527 nan 8.370 nan 0.000 0.456 23 T N 0.872 115.436 114.554 0.017 0.000 2.759 23 T HA -0.139 4.219 4.350 0.014 0.000 0.269 23 T C 1.209 175.923 174.700 0.024 0.000 1.042 23 T CA 1.215 63.327 62.100 0.019 0.000 1.140 23 T CB -0.147 68.730 68.868 0.014 0.000 0.864 23 T HN 0.107 nan 8.240 nan 0.000 0.455 24 D N 0.992 121.404 120.400 0.020 0.000 2.123 24 D HA -0.040 4.608 4.640 0.014 0.000 0.196 24 D C 2.116 178.432 176.300 0.027 0.000 0.992 24 D CA 0.874 54.887 54.000 0.021 0.000 0.833 24 D CB -0.310 40.499 40.800 0.016 0.000 0.954 24 D HN 0.368 nan 8.370 nan 0.000 0.455 25 L N 0.243 121.483 121.223 0.029 0.000 2.109 25 L HA -0.073 4.275 4.340 0.014 0.000 0.207 25 L C 2.583 179.487 176.870 0.056 0.000 1.086 25 L CA 0.415 55.276 54.840 0.037 0.000 0.760 25 L CB -0.322 41.757 42.059 0.034 0.000 0.910 25 L HN 0.028 nan 8.230 nan 0.000 0.437 26 L N -0.156 121.103 121.223 0.059 0.000 2.042 26 L HA -0.235 4.113 4.340 0.014 0.000 0.210 26 L C 2.829 179.756 176.870 0.095 0.000 1.076 26 L CA 1.365 56.257 54.840 0.086 0.000 0.749 26 L CB -0.483 41.614 42.059 0.062 0.000 0.893 26 L HN 0.289 nan 8.230 nan 0.000 0.432 27 R N 0.647 121.185 120.500 0.064 0.000 2.062 27 R HA -0.099 4.249 4.340 0.014 0.000 0.229 27 R C 2.323 178.649 176.300 0.044 0.000 1.128 27 R CA 1.518 57.653 56.100 0.057 0.000 0.960 27 R CB -0.559 29.765 30.300 0.040 0.000 0.855 27 R HN 0.214 nan 8.270 nan 0.000 0.432 28 A N 1.139 123.978 122.820 0.031 0.000 1.884 28 A HA -0.226 4.102 4.320 0.014 0.000 0.219 28 A C 2.295 179.877 177.584 -0.003 0.000 1.197 28 A CA 1.981 54.026 52.037 0.014 0.000 0.637 28 A CB -0.657 18.351 19.000 0.013 0.000 0.827 28 A HN 0.466 nan 8.150 nan 0.000 0.450 29 R N -1.018 119.489 120.500 0.010 0.000 2.092 29 R HA -0.154 4.194 4.340 0.014 0.000 0.231 29 R C 2.586 178.793 176.300 -0.154 0.000 1.119 29 R CA 1.451 57.518 56.100 -0.056 0.000 0.970 29 R CB -0.308 30.025 30.300 0.055 0.000 0.864 29 R HN 0.847 nan 8.270 nan 0.000 0.440 30 Q N 1.146 120.964 119.800 0.030 0.000 2.050 30 Q HA -0.171 4.178 4.340 0.014 0.000 0.202 30 Q C 2.067 178.077 176.000 0.017 0.000 0.980 30 Q CA 1.416 57.277 55.803 0.097 0.000 0.840 30 Q CB -0.090 28.766 28.738 0.197 0.000 0.898 30 Q HN 0.340 nan 8.270 nan 0.000 0.424 31 L N 0.438 121.665 121.223 0.007 0.000 2.079 31 L HA -0.249 4.099 4.340 0.014 0.000 0.210 31 L C 2.721 179.564 176.870 -0.044 0.000 1.081 31 L CA 1.540 56.373 54.840 -0.010 0.000 0.752 31 L CB -0.462 41.594 42.059 -0.004 0.000 0.896 31 L HN 0.375 nan 8.230 nan 0.000 0.433 32 Q N -0.438 119.317 119.800 -0.074 0.000 2.084 32 Q HA -0.206 4.142 4.340 0.014 0.000 0.202 32 Q C 2.474 178.410 176.000 -0.107 0.000 0.978 32 Q CA 1.606 57.356 55.803 -0.087 0.000 0.844 32 Q CB -0.259 28.417 28.738 -0.104 0.000 0.898 32 Q HN 0.583 nan 8.270 nan 0.000 0.426 33 A N 1.471 124.179 122.820 -0.187 0.000 1.883 33 A HA -0.238 4.090 4.320 0.014 0.000 0.217 33 A C 1.755 179.327 177.584 -0.020 0.000 1.186 33 A CA 1.641 53.607 52.037 -0.117 0.000 0.624 33 A CB -0.470 18.390 19.000 -0.235 0.000 0.822 33 A HN 0.354 nan 8.150 nan 0.000 0.444 34 E N 0.351 120.523 120.200 -0.047 0.000 2.338 34 E HA -0.104 4.254 4.350 0.014 0.000 0.197 34 E C 2.119 178.665 176.600 -0.089 0.000 1.007 34 E CA 0.910 57.243 56.400 -0.111 0.000 0.849 34 E CB -0.153 29.504 29.700 -0.071 0.000 0.774 34 E HN 0.814 nan 8.360 nan 0.000 0.506 35 S N 0.168 115.833 115.700 -0.058 0.000 2.423 35 S HA 0.031 4.509 4.470 0.014 0.000 0.231 35 S C 1.288 175.864 174.600 -0.039 0.000 1.014 35 S CA 0.367 58.540 58.200 -0.044 0.000 0.965 35 S CB -0.360 62.820 63.200 -0.034 0.000 0.785 35 S HN 0.358 nan 8.310 nan 0.000 0.495 39 L N 0.318 121.530 121.223 -0.020 0.000 1.973 39 L HA 0.053 4.401 4.340 0.014 0.000 0.208 39 L C 2.875 179.690 176.870 -0.091 0.000 1.073 39 L CA 1.309 56.114 54.840 -0.059 0.000 0.746 39 L CB -0.352 41.660 42.059 -0.079 0.000 0.891 39 L HN 0.643 nan 8.230 nan 0.000 0.433 40 L N -0.325 120.811 121.223 -0.146 0.000 2.079 40 L HA -0.225 4.123 4.340 0.014 0.000 0.210 40 L C 2.785 179.554 176.870 -0.169 0.000 1.081 40 L CA 1.207 55.917 54.840 -0.218 0.000 0.752 40 L CB -0.674 41.163 42.059 -0.369 0.000 0.896 40 L HN 0.345 nan 8.230 nan 0.000 0.433 41 A N -0.186 122.609 122.820 -0.042 0.000 1.898 41 A HA -0.211 4.118 4.320 0.014 0.000 0.216 41 A C 2.194 179.755 177.584 -0.039 0.000 1.181 41 A CA 1.678 53.708 52.037 -0.012 0.000 0.620 41 A CB -0.612 18.423 19.000 0.058 0.000 0.819 41 A HN 0.335 nan 8.150 nan 0.000 0.442 42 L N -0.307 120.894 121.223 -0.037 0.000 2.056 42 L HA -0.027 4.321 4.340 0.014 0.000 0.207 42 L C 2.205 179.044 176.870 -0.051 0.000 1.078 42 L CA 1.515 56.332 54.840 -0.037 0.000 0.749 42 L CB -0.465 41.575 42.059 -0.031 0.000 0.901 42 L HN 0.372 nan 8.230 nan 0.000 0.433 43 L N -0.486 120.695 121.223 -0.070 0.000 2.079 43 L HA -0.137 4.211 4.340 0.014 0.000 0.210 43 L C 2.541 179.368 176.870 -0.073 0.000 1.081 43 L CA 1.330 56.126 54.840 -0.073 0.000 0.752 43 L CB -1.469 40.537 42.059 -0.089 0.000 0.896 43 L HN 0.457 nan 8.230 nan 0.000 0.433 44 G N -0.441 108.304 108.800 -0.092 0.000 2.433 44 G HA2 -0.290 3.678 3.960 0.014 0.000 0.216 44 G HA3 -0.290 3.678 3.960 0.014 0.000 0.216 44 G C 1.747 176.616 174.900 -0.051 0.000 1.186 44 G CA 0.704 45.758 45.100 -0.076 0.000 0.779 44 G HN 0.230 nan 8.290 nan 0.000 0.543 45 R N -0.233 120.239 120.500 -0.047 0.000 2.120 45 R HA 0.131 4.479 4.340 0.014 0.000 0.234 45 R C 2.378 178.658 176.300 -0.033 0.000 1.123 45 R CA 0.621 56.699 56.100 -0.037 0.000 0.975 45 R CB -0.288 29.994 30.300 -0.031 0.000 0.866 45 R HN 0.374 nan 8.270 nan 0.000 0.446 46 L N -0.645 120.558 121.223 -0.034 0.000 2.551 46 L HA 0.097 4.445 4.340 0.014 0.000 0.228 46 L C 1.211 178.065 176.870 -0.027 0.000 1.153 46 L CA 0.691 55.514 54.840 -0.029 0.000 0.851 46 L CB 0.061 42.102 42.059 -0.030 0.000 0.959 46 L HN 0.563 nan 8.230 nan 0.000 0.451 47 G N -0.114 108.668 108.800 -0.030 0.000 2.143 47 G HA2 -0.279 3.689 3.960 0.014 0.000 0.249 47 G HA3 -0.279 3.689 3.960 0.014 0.000 0.249 47 G C 0.627 175.513 174.900 -0.024 0.000 0.981 47 G CA 0.235 45.319 45.100 -0.026 0.000 0.665 47 G HN 0.342 nan 8.290 nan 0.000 0.528 48 L N -0.626 120.579 121.223 -0.030 0.000 2.585 48 L HA 0.405 4.753 4.340 0.014 0.000 0.226 48 L C 0.352 177.206 176.870 -0.027 0.000 1.113 48 L CA 0.199 55.022 54.840 -0.028 0.000 0.876 48 L CB 0.650 42.690 42.059 -0.032 0.000 1.072 48 L HN 0.126 nan 8.230 nan 0.000 0.468 49 V N -0.793 119.104 119.914 -0.029 0.000 2.655 49 V HA 0.205 4.333 4.120 0.014 0.000 0.301 49 V C -0.020 176.073 176.094 -0.002 0.000 1.082 49 V CA -0.889 61.400 62.300 -0.019 0.000 0.899 49 V CB 1.954 33.752 31.823 -0.041 0.000 1.014 49 V HN 0.208 nan 8.190 nan 0.000 0.429 50 S N 2.521 118.229 115.700 0.012 0.000 2.585 50 S HA 0.260 4.738 4.470 0.014 0.000 0.273 50 S C 0.912 175.541 174.600 0.048 0.000 1.339 50 S CA -0.211 57.999 58.200 0.017 0.000 1.028 50 S CB 1.030 64.238 63.200 0.012 0.000 0.906 50 S HN 0.759 nan 8.310 nan 0.000 0.528 51 E N 0.888 121.108 120.200 0.034 0.000 2.130 51 E HA -0.239 4.119 4.350 0.014 0.000 0.196 51 E C 2.199 178.815 176.600 0.028 0.000 0.998 51 E CA 1.267 57.691 56.400 0.040 0.000 0.806 51 E CB -0.153 29.536 29.700 -0.017 0.000 0.738 51 E HN 0.684 nan 8.360 nan 0.000 0.459 52 R N 1.147 121.657 120.500 0.017 0.000 2.073 52 R HA -0.144 4.204 4.340 0.014 0.000 0.229 52 R C 1.238 177.554 176.300 0.028 0.000 1.120 52 R CA 1.603 57.709 56.100 0.011 0.000 0.967 52 R CB -0.077 30.228 30.300 0.009 0.000 0.862 52 R HN 0.060 nan 8.270 nan 0.000 0.436 53 D N -0.228 120.199 120.400 0.045 0.000 2.144 53 D HA -0.160 4.489 4.640 0.014 0.000 0.200 53 D C 1.783 178.142 176.300 0.098 0.000 0.978 53 D CA 1.090 55.122 54.000 0.053 0.000 0.833 53 D CB -0.450 40.376 40.800 0.044 0.000 0.961 53 D HN 0.513 nan 8.370 nan 0.000 0.470 54 H N 0.290 119.362 119.070 0.004 0.000 2.293 54 H HA -0.083 4.480 4.556 0.012 0.000 0.300 54 H C 1.914 177.262 175.328 0.033 0.000 1.082 54 H CA 1.453 57.511 56.048 0.017 0.000 1.308 54 H CB 0.283 30.055 29.762 0.015 0.000 1.375 54 H HN 0.090 nan 8.280 nan 0.000 0.495 55 A N 1.194 123.940 122.820 -0.124 0.000 1.858 55 A HA -0.173 4.155 4.320 0.014 0.000 0.216 55 A C 2.244 179.793 177.584 -0.058 0.000 1.190 55 A CA 1.692 53.623 52.037 -0.177 0.000 0.617 55 A CB -0.517 18.407 19.000 -0.127 0.000 0.827 55 A HN 0.647 nan 8.150 nan 0.000 0.443 56 E N -0.792 119.404 120.200 -0.007 0.000 2.077 56 E HA -0.136 4.222 4.350 0.014 0.000 0.193 56 E C 2.022 178.640 176.600 0.029 0.000 0.989 56 E CA 1.641 58.052 56.400 0.017 0.000 0.800 56 E CB -0.376 29.338 29.700 0.023 0.000 0.746 56 E HN 0.609 nan 8.360 nan 0.000 0.452 57 T N 0.541 115.121 114.554 0.044 0.000 2.857 57 T HA -0.103 4.255 4.350 0.014 0.000 0.266 57 T C 2.134 176.873 174.700 0.064 0.000 1.048 57 T CA 0.690 62.822 62.100 0.053 0.000 1.139 57 T CB -0.310 68.596 68.868 0.064 0.000 0.874 57 T HN 0.257 nan 8.240 nan 0.000 0.455 58 C N 1.796 121.143 119.300 0.078 0.000 2.436 58 C HA 0.031 4.499 4.460 0.014 0.000 0.277 58 C C 3.230 178.261 174.990 0.068 0.000 1.241 58 C CA 0.544 59.622 59.018 0.101 0.000 1.721 58 C CB -1.388 26.406 27.740 0.090 0.000 2.043 58 C HN 0.656 nan 8.230 nan 0.000 0.472 59 A N 0.192 123.037 122.820 0.041 0.000 1.892 59 A HA -0.289 4.039 4.320 0.014 0.000 0.218 59 A C 2.156 179.767 177.584 0.045 0.000 1.188 59 A CA 2.225 54.289 52.037 0.044 0.000 0.631 59 A CB -0.798 18.229 19.000 0.045 0.000 0.822 59 A HN 0.755 nan 8.150 nan 0.000 0.447 60 E N -0.353 119.872 120.200 0.041 0.000 2.047 60 E HA -0.126 4.232 4.350 0.014 0.000 0.191 60 E C 1.933 178.554 176.600 0.036 0.000 0.987 60 E CA 1.488 57.910 56.400 0.036 0.000 0.799 60 E CB -0.131 29.588 29.700 0.032 0.000 0.752 60 E HN 0.318 nan 8.360 nan 0.000 0.449 61 V N 1.319 121.257 119.914 0.041 0.000 2.358 61 V HA -0.227 3.901 4.120 0.014 0.000 0.246 61 V C 2.344 178.463 176.094 0.041 0.000 1.047 61 V CA 1.391 63.714 62.300 0.038 0.000 1.035 61 V CB -0.293 31.554 31.823 0.039 0.000 0.658 61 V HN 0.342 nan 8.190 nan 0.000 0.452 62 L N 0.219 121.473 121.223 0.051 0.000 2.554 62 L HA 0.264 4.612 4.340 0.014 0.000 0.226 62 L C 1.631 178.523 176.870 0.036 0.000 1.137 62 L CA 0.751 55.620 54.840 0.049 0.000 0.863 62 L CB -0.602 41.494 42.059 0.062 0.000 0.985 62 L HN 0.557 nan 8.230 nan 0.000 0.451 63 G N 1.138 109.959 108.800 0.035 0.000 2.273 63 G HA2 -0.279 3.689 3.960 0.014 0.000 0.280 63 G HA3 -0.279 3.689 3.960 0.014 0.000 0.280 63 G C 0.011 174.931 174.900 0.033 0.000 1.047 63 G CA 0.088 45.206 45.100 0.031 0.000 0.869 63 G HN 0.249 nan 8.290 nan 0.000 0.502 64 L N 0.461 121.707 121.223 0.039 0.000 2.352 64 L HA 0.583 4.931 4.340 0.014 0.000 0.269 64 L C -1.378 175.532 176.870 0.068 0.000 1.034 64 L CA -2.416 52.450 54.840 0.042 0.000 0.806 64 L CB 1.364 43.444 42.059 0.036 0.000 1.244 64 L HN -0.016 nan 8.230 nan 0.000 0.447 65 P HA 0.170 nan 4.420 nan 0.000 0.274 65 P C -1.151 176.246 177.300 0.162 0.000 1.231 65 P CA -0.302 62.881 63.100 0.138 0.000 0.790 65 P CB 1.210 33.042 31.700 0.221 0.000 0.951 66 L N 2.417 123.721 121.223 0.135 0.000 2.305 66 L HA 0.364 4.712 4.340 0.014 0.000 0.284 66 L C -0.701 176.264 176.870 0.159 0.000 1.013 66 L CA -0.994 53.935 54.840 0.149 0.000 0.819 66 L CB 1.605 43.722 42.059 0.096 0.000 1.227 66 L HN 0.078 nan 8.230 nan 0.000 0.417 67 V N 4.011 124.078 119.914 0.256 0.000 2.370 67 V HA 0.239 4.367 4.120 0.014 0.000 0.283 67 V C 0.057 176.317 176.094 0.276 0.000 1.023 67 V CA -0.728 61.663 62.300 0.151 0.000 0.857 67 V CB 1.720 33.489 31.823 -0.090 0.000 0.985 67 V HN 0.641 nan 8.190 nan 0.000 0.443 68 D N 3.445 123.915 120.400 0.116 0.000 2.345 68 D HA 0.251 4.899 4.640 0.014 0.000 0.247 68 D C 1.041 177.380 176.300 0.064 0.000 1.108 68 D CA 0.295 54.374 54.000 0.132 0.000 0.894 68 D CB 2.237 43.071 40.800 0.055 0.000 1.203 68 D HN 0.599 nan 8.370 nan 0.000 0.430 69 A N 4.758 127.691 122.820 0.189 0.000 2.019 69 A HA -0.185 4.143 4.320 0.014 0.000 0.219 69 A C 1.977 179.542 177.584 -0.032 0.000 1.164 69 A CA 1.097 53.196 52.037 0.104 0.000 0.644 69 A CB -0.167 18.985 19.000 0.253 0.000 0.805 69 A HN 0.671 nan 8.150 nan 0.000 0.449 70 R N -0.365 120.132 120.500 -0.006 0.000 2.285 70 R HA -0.082 4.266 4.340 0.014 0.000 0.213 70 R C 1.386 177.657 176.300 -0.048 0.000 1.068 70 R CA 1.184 57.273 56.100 -0.017 0.000 1.004 70 R CB -0.159 30.141 30.300 -0.001 0.000 0.873 70 R HN 0.703 nan 8.270 nan 0.000 0.467 71 Q N 0.232 119.976 119.800 -0.093 0.000 2.365 71 Q HA 0.165 4.513 4.340 0.014 0.000 0.203 71 Q C -0.179 175.732 176.000 -0.148 0.000 0.929 71 Q CA 0.280 56.013 55.803 -0.117 0.000 0.948 71 Q CB 0.367 29.021 28.738 -0.140 0.000 1.043 71 Q HN 0.237 nan 8.270 nan 0.000 0.505 72 L N -0.871 120.264 121.223 -0.146 0.000 2.323 72 L HA 0.635 4.983 4.340 0.014 0.000 0.265 72 L C 0.564 177.458 176.870 0.039 0.000 1.012 72 L CA -1.270 53.518 54.840 -0.086 0.000 0.820 72 L CB 1.431 43.363 42.059 -0.211 0.000 1.334 72 L HN -0.026 nan 8.230 nan 0.000 0.427 73 G N -0.839 108.046 108.800 0.142 0.000 2.543 73 G HA2 0.222 4.190 3.960 0.014 0.000 0.290 73 G HA3 0.222 4.190 3.960 0.014 0.000 0.290 73 G C -0.111 174.985 174.900 0.328 0.000 1.310 73 G CA -0.295 44.893 45.100 0.146 0.000 1.025 73 G HN 0.740 nan 8.290 nan 0.000 0.502 74 D N -0.832 119.691 120.400 0.205 0.000 2.369 74 D HA 0.084 4.732 4.640 0.014 0.000 0.211 74 D C 0.824 177.202 176.300 0.130 0.000 1.077 74 D CA 0.590 54.749 54.000 0.265 0.000 0.842 74 D CB 0.561 41.432 40.800 0.118 0.000 0.947 74 D HN 0.410 nan 8.370 nan 0.000 0.509 75 T N -0.663 113.764 114.554 -0.212 0.000 2.908 75 T HA 0.480 4.838 4.350 0.014 0.000 0.290 75 T C -2.942 170.890 174.700 -1.446 0.000 1.034 75 T CA -2.112 59.574 62.100 -0.690 0.000 1.010 75 T CB 2.397 71.040 68.868 -0.374 0.000 1.068 75 T HN -0.281 nan 8.240 nan 0.000 0.481 76 P HA 0.306 nan 4.420 nan 0.000 0.268 76 P C -2.443 174.396 177.300 -0.769 0.000 1.205 76 P CA -0.952 61.118 63.100 -1.716 0.000 0.771 76 P CB -0.804 30.377 31.700 -0.866 0.000 0.858 77 P HA 0.140 nan 4.420 nan 0.000 0.274 77 P C 0.335 177.542 177.300 -0.156 0.000 1.260 77 P CA -0.077 62.877 63.100 -0.243 0.000 0.793 77 P CB 0.389 32.008 31.700 -0.135 0.000 1.048 81 P HA -0.203 nan 4.420 nan 0.000 0.218 81 P C 0.818 178.117 177.300 -0.002 0.000 1.154 81 P CA 1.860 64.961 63.100 0.001 0.000 0.872 81 P CB 0.089 31.787 31.700 -0.003 0.000 0.790 82 E N -0.090 120.106 120.200 -0.007 0.000 2.379 82 E HA 0.315 4.673 4.350 0.014 0.000 0.209 82 E C 1.679 178.270 176.600 -0.015 0.000 1.284 82 E CA 0.667 57.056 56.400 -0.018 0.000 1.333 82 E CB -1.663 28.023 29.700 -0.024 0.000 1.307 82 E HN 0.337 nan 8.360 nan 0.000 0.441 83 V N -1.299 118.616 119.914 0.000 0.000 3.041 83 V HA 0.266 4.394 4.120 0.014 0.000 0.260 83 V C 1.902 177.979 176.094 -0.028 0.000 1.105 83 V CA 1.591 63.894 62.300 0.004 0.000 1.125 83 V CB -1.267 30.581 31.823 0.041 0.000 0.730 83 V HN 0.721 nan 8.190 nan 0.000 0.479 84 Q N -0.383 119.400 119.800 -0.029 0.000 2.524 84 Q HA 0.434 4.782 4.340 0.014 0.000 0.246 84 Q C 1.678 177.644 176.000 -0.057 0.000 1.063 84 Q CA 0.701 56.479 55.803 -0.042 0.000 0.945 84 Q CB -0.123 28.598 28.738 -0.029 0.000 1.292 84 Q HN 2.199 nan 8.270 nan 0.000 0.518 85 G N -1.077 107.680 108.800 -0.072 0.000 2.347 85 G HA2 -0.218 3.750 3.960 0.014 0.000 0.247 85 G HA3 -0.218 3.750 3.960 0.014 0.000 0.247 85 G C 0.328 175.133 174.900 -0.158 0.000 1.037 85 G CA 0.411 45.444 45.100 -0.113 0.000 0.622 85 G HN 1.155 nan 8.290 nan 0.000 0.521 86 L N 2.865 124.022 121.223 -0.110 0.000 2.313 86 L HA 0.520 4.869 4.340 0.014 0.000 0.273 86 L C 0.953 177.809 176.870 -0.025 0.000 1.028 86 L CA -0.214 54.579 54.840 -0.078 0.000 0.871 86 L CB 1.468 43.522 42.059 -0.009 0.000 1.242 86 L HN 0.400 nan 8.230 nan 0.000 0.434 87 S N 1.477 117.189 115.700 0.018 0.000 2.579 87 S HA 0.082 4.560 4.470 0.014 0.000 0.275 87 S C 0.977 175.620 174.600 0.072 0.000 1.345 87 S CA -0.727 57.499 58.200 0.043 0.000 1.031 87 S CB 1.471 64.716 63.200 0.075 0.000 0.892 87 S HN 0.587 nan 8.310 nan 0.000 0.529 88 L N 1.494 122.727 121.223 0.016 0.000 2.131 88 L HA -0.019 4.329 4.340 0.014 0.000 0.210 88 L C 2.562 179.467 176.870 0.059 0.000 1.092 88 L CA 1.681 56.533 54.840 0.020 0.000 0.759 88 L CB -0.711 41.365 42.059 0.027 0.000 0.903 88 L HN 0.885 nan 8.230 nan 0.000 0.435 89 R N -1.176 119.366 120.500 0.069 0.000 2.073 89 R HA -0.239 4.109 4.340 0.014 0.000 0.234 89 R C 2.345 178.682 176.300 0.062 0.000 1.134 89 R CA 2.075 58.208 56.100 0.054 0.000 0.952 89 R CB -0.624 29.714 30.300 0.065 0.000 0.850 89 R HN 0.504 nan 8.270 nan 0.000 0.433 90 F N 1.356 121.324 119.950 0.030 0.000 2.134 90 F HA -0.161 4.373 4.527 0.011 0.000 0.299 90 F C 1.876 177.749 175.800 0.121 0.000 1.097 90 F CA 1.383 59.454 58.000 0.120 0.000 1.264 90 F CB -0.212 38.864 39.000 0.126 0.000 1.001 90 F HN -0.025 nan 8.300 nan 0.000 0.479 91 L N 0.073 121.361 121.223 0.108 0.000 2.046 91 L HA -0.243 4.105 4.340 0.014 0.000 0.208 91 L C 2.400 179.196 176.870 -0.124 0.000 1.077 91 L CA 1.702 56.551 54.840 0.016 0.000 0.747 91 L CB -0.757 41.360 42.059 0.097 0.000 0.896 91 L HN 0.111 nan 8.230 nan 0.000 0.432 92 K N -0.369 119.959 120.400 -0.120 0.000 2.062 92 K HA -0.209 4.119 4.320 0.014 0.000 0.205 92 K C 2.149 178.469 176.600 -0.466 0.000 1.051 92 K CA 1.101 57.286 56.287 -0.171 0.000 0.941 92 K CB -0.099 32.355 32.500 -0.077 0.000 0.719 92 K HN 0.073 nan 8.250 nan 0.000 0.440 93 Q N 0.263 119.758 119.800 -0.508 0.000 2.124 93 Q HA -0.094 4.254 4.340 0.014 0.000 0.202 93 Q C 0.909 176.194 176.000 -1.191 0.000 0.977 93 Q CA 1.714 57.041 55.803 -0.793 0.000 0.850 93 Q CB 0.040 28.313 28.738 -0.777 0.000 0.901 93 Q HN 0.317 nan 8.270 nan 0.000 0.429 94 F N -0.908 118.616 119.950 -0.709 0.000 2.682 94 F HA 0.239 4.774 4.527 0.013 0.000 0.308 94 F C -0.259 175.275 175.800 -0.443 0.000 1.093 94 F CA -0.306 57.343 58.000 -0.584 0.000 1.244 94 F CB 0.480 39.081 39.000 -0.666 0.000 1.052 94 F HN 0.077 nan 8.300 nan 0.000 0.573 95 H N 1.928 120.933 119.070 -0.108 0.000 2.680 95 H HA -0.126 4.437 4.556 0.012 0.000 0.328 95 H C -0.398 174.865 175.328 -0.108 0.000 1.139 95 H CA 0.908 56.888 56.048 -0.114 0.000 1.124 95 H CB -1.723 27.964 29.762 -0.125 0.000 1.584 95 H HN 0.341 nan 8.280 nan 0.000 0.410 96 L N -2.346 118.872 121.223 -0.008 0.000 2.540 96 L HA 0.787 5.135 4.340 0.014 0.000 0.256 96 L C -0.851 176.081 176.870 0.103 0.000 1.001 96 L CA -0.778 54.079 54.840 0.030 0.000 0.843 96 L CB 2.736 44.818 42.059 0.039 0.000 1.436 96 L HN 0.265 nan 8.230 nan 0.000 0.410 97 C N 2.451 121.859 119.300 0.180 0.000 2.752 97 C HA 0.669 5.137 4.460 0.014 0.000 0.360 97 C C -2.741 172.432 174.990 0.306 0.000 1.081 97 C CA -0.735 58.435 59.018 0.254 0.000 1.272 97 C CB 2.310 30.200 27.740 0.250 0.000 1.754 97 C HN 0.754 nan 8.230 nan 0.000 0.483 98 P HA 0.158 nan 4.420 nan 0.000 0.271 98 P C 0.244 177.789 177.300 0.408 0.000 1.226 98 P CA 0.222 63.502 63.100 0.300 0.000 0.765 98 P CB 0.586 32.435 31.700 0.249 0.000 0.835 99 V N 0.917 121.037 119.914 0.343 0.000 3.252 99 V HA 0.727 4.855 4.120 0.014 0.000 0.320 99 V C 0.339 176.590 176.094 0.262 0.000 1.459 99 V CA 0.253 62.790 62.300 0.396 0.000 1.095 99 V CB -0.033 31.890 31.823 0.167 0.000 0.997 99 V HN 0.677 nan 8.190 nan 0.000 0.469 100 G N -0.074 108.843 108.800 0.195 0.000 2.340 100 G HA2 0.440 4.408 3.960 0.014 0.000 0.300 100 G HA3 0.440 4.408 3.960 0.014 0.000 0.300 100 G C -1.820 173.140 174.900 0.099 0.000 1.488 100 G CA -0.700 44.467 45.100 0.112 0.000 0.878 100 G HN 0.225 nan 8.290 nan 0.000 0.618 101 E N 0.229 120.468 120.200 0.064 0.000 2.244 101 E HA 0.543 4.901 4.350 0.014 0.000 0.260 101 E C -0.813 175.810 176.600 0.039 0.000 0.884 101 E CA -0.761 55.672 56.400 0.054 0.000 0.777 101 E CB 2.252 31.976 29.700 0.040 0.000 1.197 101 E HN 0.497 nan 8.360 nan 0.000 0.416 102 R N 2.571 123.098 120.500 0.045 0.000 2.680 102 R HA 0.272 4.620 4.340 0.014 0.000 0.278 102 R C -1.058 175.264 176.300 0.036 0.000 1.582 102 R CA -0.189 55.930 56.100 0.033 0.000 1.177 102 R CB 0.580 30.898 30.300 0.030 0.000 1.232 102 R HN 0.491 nan 8.270 nan 0.000 0.528 103 D N 0.519 120.936 120.400 0.027 0.000 3.018 103 D HA 0.038 4.686 4.640 0.014 0.000 0.198 103 D C 1.641 177.951 176.300 0.016 0.000 1.474 103 D CA -0.047 53.964 54.000 0.019 0.000 1.429 103 D CB -0.338 40.470 40.800 0.014 0.000 1.289 103 D HN 0.327 nan 8.370 nan 0.000 0.310 104 G N 0.023 108.832 108.800 0.014 0.000 2.448 104 G HA2 -0.068 3.900 3.960 0.014 0.000 0.218 104 G HA3 -0.068 3.900 3.960 0.014 0.000 0.218 104 G C 0.668 175.578 174.900 0.017 0.000 1.135 104 G CA 0.075 45.183 45.100 0.013 0.000 0.784 104 G HN -0.056 nan 8.290 nan 0.000 0.543 105 R N 0.077 120.591 120.500 0.024 0.000 2.340 105 R HA 0.232 4.580 4.340 0.014 0.000 0.300 105 R C -0.941 175.387 176.300 0.046 0.000 1.069 105 R CA -0.731 55.387 56.100 0.030 0.000 0.984 105 R CB 1.557 31.876 30.300 0.032 0.000 1.003 105 R HN 0.119 nan 8.270 nan 0.000 0.459 106 L N 4.430 125.681 121.223 0.047 0.000 2.385 106 L HA 0.068 4.416 4.340 0.014 0.000 0.281 106 L C -0.342 176.584 176.870 0.094 0.000 1.106 106 L CA 0.152 55.035 54.840 0.070 0.000 0.856 106 L CB 0.349 42.444 42.059 0.060 0.000 1.186 106 L HN 0.411 nan 8.230 nan 0.000 0.453 107 D N 5.454 125.942 120.400 0.146 0.000 2.382 107 D HA 0.095 4.743 4.640 0.014 0.000 0.259 107 D C -0.426 176.024 176.300 0.250 0.000 1.224 107 D CA 0.214 54.360 54.000 0.243 0.000 0.894 107 D CB 1.174 42.162 40.800 0.313 0.000 1.127 107 D HN 0.271 nan 8.370 nan 0.000 0.487 108 L N 4.374 125.729 121.223 0.221 0.000 2.325 108 L HA 0.367 4.715 4.340 0.014 0.000 0.281 108 L C -1.328 175.740 176.870 0.330 0.000 1.004 108 L CA -0.804 54.173 54.840 0.228 0.000 0.823 108 L CB 1.411 43.547 42.059 0.128 0.000 1.236 108 L HN 0.290 nan 8.230 nan 0.000 0.415 109 W N 7.499 128.877 121.300 0.129 0.000 2.331 109 W HA 0.592 5.260 4.660 0.014 0.000 0.306 109 W C -0.893 175.656 176.519 0.049 0.000 1.162 109 W CA -0.983 56.419 57.345 0.096 0.000 1.232 109 W CB 0.997 30.484 29.460 0.044 0.000 1.235 109 W HN 0.476 nan 8.180 nan 0.000 0.479 110 I N 4.740 125.325 120.570 0.025 0.000 2.656 110 I HA 0.433 4.611 4.170 0.014 0.000 0.292 110 I C 0.560 176.567 176.117 -0.182 0.000 1.144 110 I CA -0.326 60.932 61.300 -0.071 0.000 1.038 110 I CB 2.188 40.180 38.000 -0.012 0.000 1.244 110 I HN 0.471 nan 8.210 nan 0.000 0.420 111 A N 4.052 126.760 122.820 -0.186 0.000 2.016 111 A HA 0.112 4.440 4.320 0.014 0.000 0.217 111 A C 0.288 177.762 177.584 -0.183 0.000 1.162 111 A CA 0.957 52.871 52.037 -0.205 0.000 0.662 111 A CB -0.128 18.789 19.000 -0.138 0.000 0.812 111 A HN 0.714 nan 8.150 nan 0.000 0.450 112 D N -0.531 119.764 120.400 -0.174 0.000 2.441 112 D HA 0.224 4.873 4.640 0.014 0.000 0.287 112 D C -2.173 173.829 176.300 -0.498 0.000 1.198 112 D CA -1.343 52.418 54.000 -0.398 0.000 0.894 112 D CB 0.983 41.485 40.800 -0.496 0.000 1.070 112 D HN 0.199 nan 8.370 nan 0.000 0.499 113 P HA -0.123 nan 4.420 nan 0.000 0.234 113 P C 0.951 178.207 177.300 -0.074 0.000 1.167 113 P CA 0.547 63.579 63.100 -0.114 0.000 0.763 113 P CB -0.094 31.597 31.700 -0.014 0.000 0.835 114 Y N -1.692 118.641 120.300 0.055 0.000 2.511 114 Y HA 0.329 4.884 4.550 0.009 0.000 0.279 114 Y C 0.751 176.689 175.900 0.062 0.000 1.157 114 Y CA -0.867 57.267 58.100 0.055 0.000 1.300 114 Y CB -1.139 37.361 38.460 0.065 0.000 1.052 114 Y HN -0.217 nan 8.280 nan 0.000 0.529 115 D N 3.032 123.222 120.400 -0.351 0.000 2.508 115 D HA -0.057 4.591 4.640 0.014 0.000 0.224 115 D C 0.767 177.053 176.300 -0.023 0.000 1.171 115 D CA 0.106 54.014 54.000 -0.153 0.000 1.006 115 D CB -0.061 40.597 40.800 -0.237 0.000 1.073 115 D HN 0.617 nan 8.370 nan 0.000 0.513 116 D N 1.785 122.216 120.400 0.051 0.000 2.218 116 D HA -0.263 4.386 4.640 0.014 0.000 0.204 116 D C 1.660 177.971 176.300 0.019 0.000 0.976 116 D CA 0.505 54.524 54.000 0.032 0.000 0.853 116 D CB -0.431 40.401 40.800 0.054 0.000 0.939 116 D HN 0.505 nan 8.370 nan 0.000 0.481 117 Y N 2.170 122.440 120.300 -0.049 0.000 2.097 117 Y HA -0.147 4.408 4.550 0.008 0.000 0.282 117 Y C 2.767 178.571 175.900 -0.160 0.000 1.152 117 Y CA 2.404 60.457 58.100 -0.078 0.000 1.136 117 Y CB -0.405 38.027 38.460 -0.048 0.000 0.975 117 Y HN 0.056 nan 8.280 nan 0.000 0.498 118 A N -0.023 122.695 122.820 -0.170 0.000 1.969 118 A HA -0.102 4.226 4.320 0.014 0.000 0.218 118 A C 2.252 179.739 177.584 -0.161 0.000 1.169 118 A CA 1.678 53.507 52.037 -0.347 0.000 0.635 118 A CB -1.019 17.724 19.000 -0.427 0.000 0.810 118 A HN 0.594 nan 8.150 nan 0.000 0.445 119 I N -0.175 120.324 120.570 -0.118 0.000 2.252 119 I HA -0.196 3.982 4.170 0.014 0.000 0.245 119 I C 1.630 177.686 176.117 -0.102 0.000 1.102 119 I CA 1.305 62.561 61.300 -0.074 0.000 1.385 119 I CB -0.276 37.691 38.000 -0.055 0.000 1.064 119 I HN 0.207 nan 8.210 nan 0.000 0.414 120 D N 0.934 121.247 120.400 -0.144 0.000 2.178 120 D HA -0.090 4.558 4.640 0.014 0.000 0.202 120 D C 2.236 178.400 176.300 -0.227 0.000 0.974 120 D CA 1.269 55.172 54.000 -0.161 0.000 0.841 120 D CB -0.104 40.604 40.800 -0.154 0.000 0.953 120 D HN 0.316 nan 8.370 nan 0.000 0.478 121 A N 0.473 123.096 122.820 -0.329 0.000 1.933 121 A HA -0.123 4.205 4.320 0.014 0.000 0.218 121 A C 2.441 179.832 177.584 -0.321 0.000 1.175 121 A CA 1.104 52.917 52.037 -0.373 0.000 0.628 121 A CB -0.533 18.199 19.000 -0.446 0.000 0.814 121 A HN 0.156 nan 8.150 nan 0.000 0.444 122 V N -0.097 119.701 119.914 -0.192 0.000 2.407 122 V HA -0.188 3.940 4.120 0.014 0.000 0.245 122 V C 2.555 178.583 176.094 -0.110 0.000 1.041 122 V CA 1.716 63.935 62.300 -0.136 0.000 1.040 122 V CB -0.808 31.018 31.823 0.005 0.000 0.671 122 V HN 0.482 nan 8.190 nan 0.000 0.455 123 R N -0.318 120.126 120.500 -0.094 0.000 2.096 123 R HA -0.217 4.131 4.340 0.014 0.000 0.240 123 R C 2.270 178.516 176.300 -0.089 0.000 1.139 123 R CA 1.886 57.940 56.100 -0.076 0.000 0.952 123 R CB -0.733 29.525 30.300 -0.071 0.000 0.854 123 R HN 0.383 nan 8.270 nan 0.000 0.436 124 L N 0.584 121.735 121.223 -0.120 0.000 2.005 124 L HA -0.036 4.312 4.340 0.014 0.000 0.207 124 L C 2.294 179.089 176.870 -0.124 0.000 1.072 124 L CA 2.033 56.802 54.840 -0.119 0.000 0.744 124 L CB -0.786 41.188 42.059 -0.142 0.000 0.895 124 L HN 0.120 nan 8.230 nan 0.000 0.433 125 A N -2.286 120.432 122.820 -0.169 0.000 1.972 125 A HA -0.183 4.145 4.320 0.014 0.000 0.219 125 A C 2.346 179.860 177.584 -0.117 0.000 1.169 125 A CA 2.201 54.137 52.037 -0.169 0.000 0.635 125 A CB -0.906 17.937 19.000 -0.262 0.000 0.810 125 A HN 0.505 nan 8.150 nan 0.000 0.446 126 T N -2.115 112.380 114.554 -0.099 0.000 3.040 126 T HA 0.339 4.697 4.350 0.014 0.000 0.252 126 T C 1.362 176.035 174.700 -0.045 0.000 1.064 126 T CA 1.220 63.283 62.100 -0.062 0.000 1.110 126 T CB -0.223 68.617 68.868 -0.048 0.000 0.921 126 T HN 1.306 nan 8.240 nan 0.000 0.480 127 G N 1.701 110.470 108.800 -0.051 0.000 2.244 127 G HA2 -0.246 3.722 3.960 0.014 0.000 0.274 127 G HA3 -0.246 3.722 3.960 0.014 0.000 0.274 127 G C 0.056 174.940 174.900 -0.027 0.000 1.002 127 G CA 0.751 45.827 45.100 -0.039 0.000 0.740 127 G HN 0.545 nan 8.290 nan 0.000 0.516 128 L N 0.610 121.820 121.223 -0.022 0.000 2.334 128 L HA 0.572 4.920 4.340 0.014 0.000 0.270 128 L C -1.617 175.247 176.870 -0.010 0.000 1.018 128 L CA -2.475 52.359 54.840 -0.010 0.000 0.811 128 L CB 1.682 43.742 42.059 0.001 0.000 1.271 128 L HN -0.083 nan 8.230 nan 0.000 0.443 129 P HA 0.319 nan 4.420 nan 0.000 0.277 129 P C -1.239 176.061 177.300 -0.000 0.000 1.240 129 P CA -0.316 62.780 63.100 -0.006 0.000 0.798 129 P CB 1.193 32.891 31.700 -0.004 0.000 0.979 130 L N 1.932 123.151 121.223 -0.006 0.000 2.334 130 L HA 0.541 4.889 4.340 0.014 0.000 0.273 130 L C 0.215 177.070 176.870 -0.024 0.000 1.013 130 L CA -1.086 53.751 54.840 -0.005 0.000 0.816 130 L CB 1.662 43.716 42.059 -0.008 0.000 1.278 130 L HN 0.243 nan 8.230 nan 0.000 0.431 131 L N 3.085 124.285 121.223 -0.039 0.000 2.333 131 L HA 0.440 4.788 4.340 0.014 0.000 0.280 131 L C -1.132 175.563 176.870 -0.292 0.000 1.004 131 L CA -0.889 53.876 54.840 -0.126 0.000 0.820 131 L CB 2.030 44.045 42.059 -0.073 0.000 1.247 131 L HN 0.354 nan 8.230 nan 0.000 0.416 132 L N 4.533 125.559 121.223 -0.329 0.000 2.275 132 L HA 0.436 4.784 4.340 0.014 0.000 0.288 132 L C -0.171 176.451 176.870 -0.413 0.000 1.046 132 L CA -0.267 54.419 54.840 -0.256 0.000 0.805 132 L CB 0.896 42.892 42.059 -0.104 0.000 1.193 132 L HN 0.389 nan 8.230 nan 0.000 0.426 133 H N 3.137 122.294 119.070 0.146 0.000 2.609 133 H HA 0.423 4.988 4.556 0.015 0.000 0.344 133 H C -0.672 174.822 175.328 0.276 0.000 1.040 133 H CA -0.817 55.350 56.048 0.199 0.000 1.216 133 H CB 1.842 31.718 29.762 0.189 0.000 1.529 133 H HN 0.202 nan 8.280 nan 0.000 0.519 134 V N 2.730 122.803 119.914 0.266 0.000 2.555 134 V HA 0.414 4.542 4.120 0.014 0.000 0.286 134 V C 0.993 177.178 176.094 0.152 0.000 1.044 134 V CA -0.046 62.329 62.300 0.124 0.000 1.026 134 V CB 1.122 32.974 31.823 0.048 0.000 0.981 134 V HN 0.954 nan 8.190 nan 0.000 0.480 135 G N 3.352 112.020 108.800 -0.221 0.000 2.680 135 G HA2 0.615 4.583 3.960 0.014 0.000 0.290 135 G HA3 0.615 4.583 3.960 0.014 0.000 0.290 135 G C -0.965 173.704 174.900 -0.386 0.000 1.355 135 G CA -1.104 43.798 45.100 -0.331 0.000 0.903 135 G HN 0.565 nan 8.290 nan 0.000 0.474 136 L N 1.131 122.196 121.223 -0.264 0.000 2.485 136 L HA 0.107 4.455 4.340 0.014 0.000 0.275 136 L C 2.238 178.920 176.870 -0.313 0.000 1.207 136 L CA -0.110 54.598 54.840 -0.220 0.000 0.855 136 L CB 1.019 43.004 42.059 -0.124 0.000 1.114 136 L HN 0.865 nan 8.230 nan 0.000 0.485 137 R N 1.608 121.957 120.500 -0.253 0.000 2.091 137 R HA -0.185 4.163 4.340 0.014 0.000 0.238 137 R C 2.219 178.348 176.300 -0.284 0.000 1.136 137 R CA 2.065 57.991 56.100 -0.290 0.000 0.959 137 R CB 0.028 30.163 30.300 -0.274 0.000 0.856 137 R HN 0.882 nan 8.270 nan 0.000 0.437 138 S N 0.058 115.632 115.700 -0.211 0.000 2.387 138 S HA -0.104 4.374 4.470 0.014 0.000 0.226 138 S C 1.672 176.188 174.600 -0.140 0.000 1.026 138 S CA 1.055 59.163 58.200 -0.153 0.000 0.972 138 S CB -0.215 62.925 63.200 -0.100 0.000 0.814 138 S HN 0.467 nan 8.310 nan 0.000 0.477 139 E N 1.201 121.303 120.200 -0.163 0.000 2.118 139 E HA -0.083 4.275 4.350 0.014 0.000 0.195 139 E C 1.979 178.437 176.600 -0.236 0.000 0.992 139 E CA 1.429 57.756 56.400 -0.122 0.000 0.804 139 E CB -0.409 29.265 29.700 -0.043 0.000 0.741 139 E HN 0.586 nan 8.360 nan 0.000 0.458 140 I N 1.307 121.552 120.570 -0.540 0.000 2.286 140 I HA -0.227 3.952 4.170 0.014 0.000 0.245 140 I C 1.781 177.792 176.117 -0.178 0.000 1.104 140 I CA 0.915 61.890 61.300 -0.542 0.000 1.397 140 I CB -0.120 37.499 38.000 -0.636 0.000 1.072 140 I HN -0.018 nan 8.210 nan 0.000 0.417 141 D N 0.885 121.207 120.400 -0.130 0.000 2.144 141 D HA -0.176 4.472 4.640 0.014 0.000 0.199 141 D C 1.747 178.035 176.300 -0.019 0.000 0.984 141 D CA 1.232 55.214 54.000 -0.030 0.000 0.834 141 D CB -0.335 40.449 40.800 -0.028 0.000 0.955 141 D HN 0.285 nan 8.370 nan 0.000 0.465 142 D N 0.122 120.500 120.400 -0.036 0.000 2.097 142 D HA -0.092 4.556 4.640 0.014 0.000 0.197 142 D C 2.212 178.495 176.300 -0.029 0.000 0.984 142 D CA 0.196 54.187 54.000 -0.015 0.000 0.826 142 D CB -0.470 40.325 40.800 -0.008 0.000 0.973 142 D HN 0.127 nan 8.370 nan 0.000 0.460 143 L N 0.806 121.999 121.223 -0.050 0.000 2.013 143 L HA -0.191 4.157 4.340 0.014 0.000 0.212 143 L C 2.262 179.002 176.870 -0.217 0.000 1.073 143 L CA 1.311 56.029 54.840 -0.202 0.000 0.753 143 L CB -0.250 41.708 42.059 -0.169 0.000 0.890 143 L HN 0.010 nan 8.230 nan 0.000 0.432 144 I N -0.778 119.769 120.570 -0.039 0.000 2.127 144 I HA -0.320 3.858 4.170 0.014 0.000 0.241 144 I C 2.508 178.719 176.117 0.156 0.000 1.075 144 I CA 1.528 62.905 61.300 0.129 0.000 1.334 144 I CB -0.354 37.733 38.000 0.146 0.000 1.040 144 I HN 0.310 nan 8.210 nan 0.000 0.405 145 E N 0.854 121.107 120.200 0.089 0.000 2.077 145 E HA -0.230 4.128 4.350 0.014 0.000 0.193 145 E C 2.200 178.857 176.600 0.095 0.000 0.989 145 E CA 1.248 57.706 56.400 0.097 0.000 0.800 145 E CB -0.134 29.603 29.700 0.061 0.000 0.746 145 E HN 0.205 nan 8.360 nan 0.000 0.452 146 R N -0.902 119.634 120.500 0.059 0.000 2.070 146 R HA -0.154 4.195 4.340 0.014 0.000 0.232 146 R C 1.843 178.244 176.300 0.169 0.000 1.138 146 R CA 1.850 58.000 56.100 0.082 0.000 0.936 146 R CB -0.419 29.904 30.300 0.038 0.000 0.839 146 R HN 0.252 nan 8.270 nan 0.000 0.429 147 W N -0.730 120.464 121.300 -0.177 0.000 2.436 147 W HA 0.024 4.692 4.660 0.014 0.000 0.284 147 W C 0.397 176.601 176.519 -0.524 0.000 1.225 147 W CA 0.402 57.464 57.345 -0.472 0.000 1.271 147 W CB -0.487 28.447 29.460 -0.876 0.000 1.114 147 W HN 0.108 nan 8.180 nan 0.000 0.559 148 Y N 0.000 120.465 120.300 0.275 0.000 2.660 148 Y HA 0.000 4.558 4.550 0.014 0.000 0.201 148 Y CA 0.000 58.209 58.100 0.181 0.000 1.940 148 Y CB 0.000 38.570 38.460 0.183 0.000 1.050 148 Y HN 0.000 nan 8.280 nan 0.000 0.758